++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:57:07 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-hancs/2gfg-2.1-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2gfg-2.1-parrot-hancs/2gfg-2.1-parrot-hancs.ins Phases from ./2gfg-2.1-parrot-hancs/2gfg-2.1-parrot-hancs.phi Native data from ./2gfg-2.1-parrot-hancs/2gfg-2.1-parrot-hancs.hkl Listing output to ./2gfg-2.1-parrot-hancs/2gfg-2.1-parrot-hancs.lst Phases output to ./2gfg-2.1-parrot-hancs/2gfg-2.1-parrot-hancs.phs Poly-Ala trace output to ./2gfg-2.1-parrot-hancs/2gfg-2.1-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 34827 Reflections read from file ./2gfg-2.1-parrot-hancs/2gfg-2.1-parrot-hancs.phi 34827 Reflections read from file ./2gfg-2.1-parrot-hancs/2gfg-2.1-parrot-hancs.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 = 0.284, Contrast = 0.277, Connect. = 0.691 for dens.mod. cycle 1 = 0.291, Contrast = 0.276, Connect. = 0.625 for dens.mod. cycle 2 = 0.295, Contrast = 0.319, Connect. = 0.659 for dens.mod. cycle 3 = 0.296, Contrast = 0.346, Connect. = 0.675 for dens.mod. cycle 4 = 0.297, Contrast = 0.372, Connect. = 0.688 for dens.mod. cycle 5 = 0.298, Contrast = 0.394, Connect. = 0.699 for dens.mod. cycle 6 = 0.299, Contrast = 0.412, Connect. = 0.707 for dens.mod. cycle 7 = 0.300, Contrast = 0.428, Connect. = 0.713 for dens.mod. cycle 8 = 0.300, Contrast = 0.440, Connect. = 0.717 for dens.mod. cycle 9 = 0.300, Contrast = 0.451, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2681 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 584 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.216 1.379 0.174 0.902 1.000 0.857 CB 1.035 6 1.999 1.471 0.004 0.587 0.800 0.600 CB 0.696 ? B: 6 5.138 1.620 0.231 0.593 1.000 0.800 CB 1.055 C: 8 2.446 1.467 0.081 0.343 0.714 0.571 CB 0.968 8 residues pruned to eliminate duplicates D: 9 7.335 1.541 0.346 0.697 1.000 0.500 CB 1.044 E: 7 11.662 1.618 0.622 0.808 1.000 0.500 O 1.387 F: 16 7.531 1.573 0.415 0.426 0.867 0.467 CB 1.089 G: 18 5.956 1.478 0.059 0.498 0.941 0.647 CB 0.983 H: 7 11.287 1.543 1.119 0.807 1.000 0.667 CB 1.078 I: 6 5.624 1.632 0.560 0.533 0.800 0.600 CA 1.196 J: 7 3.596 1.315 0.444 0.794 0.833 0.833 CB 0.717 K: 6 4.454 1.617 0.221 0.481 1.000 0.400 CB 1.028 5 residues pruned to eliminate duplicates L: 8 6.067 1.596 -0.062 0.817 1.000 0.714 N 1.163 M: 7 2.727 1.269 0.023 0.828 1.000 1.000 N 0.645 N: 14 12.679 1.688 0.426 0.802 0.923 0.615 CB 1.215 6 residues pruned to eliminate duplicates O: 6 2.857 1.504 0.866 0.289 0.600 0.600 N 0.962 P: 8 10.425 1.519 0.526 0.851 1.000 0.714 O 1.258 16 residues pruned to eliminate duplicates 8 1.740 1.208 0.375 0.406 0.857 0.429 N 0.510 ? Q: 9 8.170 1.573 0.640 0.817 1.000 0.500 CB 0.850 R: 7 11.129 1.640 1.047 0.758 0.833 0.500 CB 1.290 8 residues pruned to eliminate duplicates S: 9 6.318 1.530 0.609 0.554 0.875 0.500 N 0.984 T: 7 6.028 1.578 0.474 0.766 0.833 0.333 CB 1.003 6 residues pruned to eliminate duplicates U: 6 5.223 1.462 0.178 0.758 1.000 0.800 CB 1.078 V: 8 5.829 1.480 0.265 0.877 1.000 1.000 CB 0.854 7 residues pruned to eliminate duplicates W: 6 3.098 1.452 0.391 0.718 1.000 0.800 CB 0.563 6 residues pruned to eliminate duplicates X: 6 5.085 1.608 0.283 0.497 0.800 0.400 CA 1.382 6 residues pruned to eliminate duplicates Y: 7 2.851 1.110 0.643 0.504 1.000 0.333 O 0.636 Z: 6 2.159 1.148 0.215 0.720 1.000 0.600 CB 0.567 Z: 9 3.475 1.286 0.383 0.425 0.875 0.500 N 0.854 Z: 8 4.282 1.558 0.361 0.386 0.857 0.429 CB 1.005 8 residues pruned to eliminate duplicates Z: 7 2.126 1.551 0.038 0.812 0.833 0.833 CB 0.494 Z: 10 4.314 1.489 0.458 0.345 0.667 0.444 CB 1.176 Z: 6 4.349 1.406 0.444 0.748 1.000 0.600 N 0.768 7 residues pruned to eliminate duplicates Z: 7 3.392 1.566 0.319 0.484 0.833 0.333 O 0.817 Z: 17 6.558 1.505 0.506 0.383 0.875 0.438 CB 0.936 17 residues pruned to eliminate duplicates Z: 10 10.825 1.548 0.707 0.581 1.000 0.778 CA 1.264 17 residues pruned to eliminate duplicates Z: 9 5.211 1.469 0.149 0.822 1.000 0.750 CB 0.826 Z: 6 2.722 1.294 0.010 0.422 1.000 0.400 C 1.010 7 1.561 1.530 0.435 0.230 0.500 0.333 CA 0.795 ? Z: 6 3.572 1.117 1.097 0.515 0.800 0.400 CA 0.840 Z: 8 7.484 1.606 0.321 0.842 1.000 0.571 CA 0.994 7 residues pruned to eliminate duplicates Z: 7 3.417 1.263 0.759 0.391 1.000 0.833 CB 0.704 Z: 7 3.268 1.461 0.606 0.288 0.833 0.333 CB 0.867 Z: 8 5.961 1.481 0.443 0.746 0.857 0.857 CB 0.988 8 residues pruned to eliminate duplicates Z: 6 6.101 1.568 0.205 0.576 1.000 0.800 CA 1.341 Z: 6 5.891 1.220 0.496 0.803 1.000 1.000 N 1.107 Z: 6 2.664 1.575 0.387 0.299 0.600 0.400 CB 1.137 Z: 6 2.621 1.325 0.224 0.703 0.800 0.800 O 0.751 6 residues pruned to eliminate duplicates Z: 7 3.646 1.259 0.741 0.710 1.000 0.500 CB 0.561 Z: 7 7.081 1.599 0.542 0.768 0.833 0.667 CA 1.110 7 residues pruned to eliminate duplicates Z: 7 6.686 1.556 0.620 0.536 1.000 0.667 CA 1.044 7 residues pruned to eliminate duplicates Z: 8 3.459 1.536 0.276 0.831 0.857 0.571 CB 0.585 8 residues pruned to eliminate duplicates Z: 7 2.149 1.311 0.178 0.393 0.667 0.500 CB 0.955 Z: 8 3.188 1.427 0.330 0.386 0.714 0.571 C 1.004 7 1.632 1.383 0.374 0.291 0.667 0.333 CB 0.665 ? Z: 12 5.587 1.441 0.699 0.280 0.818 0.455 CB 1.078 Z: 11 4.427 1.333 0.365 0.573 0.900 0.600 CB 0.797 Z: 8 4.712 1.438 0.489 0.480 0.857 0.143 N 0.990 7 residues pruned to eliminate duplicates Z: 9 4.695 1.583 0.372 0.556 0.875 0.625 CB 0.827 Z: 7 6.263 1.348 0.537 0.803 1.000 0.833 CB 0.947 Z: 7 3.635 1.432 0.049 0.541 0.833 0.833 N 1.139 Z: 9 7.781 1.305 1.097 0.758 0.875 0.625 CB 0.913 Z: 15 6.548 1.564 0.403 0.423 0.857 0.500 CB 1.008 Z: 11 2.969 1.255 0.333 0.287 0.800 0.500 CB 0.892 6 0.532 1.332 0.682 0.100 0.600 0.200 CB 0.295 ? 6 1.424 1.413 0.101 0.299 0.800 0.600 CB 0.640 ? Z: 7 5.782 1.566 0.106 0.654 1.000 0.833 O 1.181 Z: 8 2.318 1.328 0.199 0.282 0.714 0.286 CB 0.985 Z: 15 5.816 1.535 0.321 0.446 0.643 0.357 CB 1.261 10 residues pruned to eliminate duplicates Z: 8 6.608 1.562 0.502 0.415 0.857 0.571 O 1.358 8 residues pruned to eliminate duplicates Z: 13 4.805 1.533 0.224 0.380 0.833 0.333 N 1.008 Z: 6 2.062 1.342 0.093 0.441 0.800 0.600 CB 0.835 Z: 7 2.279 1.292 0.479 0.399 0.833 0.333 CB 0.650 Z: 8 2.007 1.368 0.670 0.368 0.571 0.286 CB 0.669 Z: 6 3.735 1.470 0.495 0.678 0.600 0.400 N 1.075 Z: 8 3.035 1.416 0.488 0.343 0.714 0.571 CA 0.904 Z: 12 7.736 1.627 0.125 0.607 0.909 0.909 CB 1.266 12 residues pruned to eliminate duplicates Z: 6 2.645 1.395 0.366 0.407 0.600 0.400 CB 1.140 Z: 8 6.293 1.381 0.709 0.464 0.857 0.714 O 1.220 Z: 8 6.970 1.421 0.387 0.865 1.000 0.857 CB 0.979 7 residues pruned to eliminate duplicates Z: 16 6.714 1.523 0.400 0.357 0.800 0.533 CB 1.185 15 residues pruned to eliminate duplicates Z: 6 4.721 1.399 0.924 0.569 0.800 0.800 N 0.917 Z: 6 3.105 1.502 0.709 0.279 0.600 0.400 CA 1.157 Z: 6 3.666 1.539 0.468 0.474 0.800 0.800 N 0.932 Z: 13 5.863 1.331 0.558 0.447 0.833 0.333 N 1.034 Z: 14 9.440 1.502 0.574 0.839 0.846 0.462 CB 0.978 13 residues pruned to eliminate duplicates Z: 14 6.733 1.558 0.248 0.521 0.769 0.615 CB 1.223 14 residues pruned to eliminate duplicates 8 1.684 1.590 0.123 0.303 1.000 0.571 CB 0.444 ? Z: 8 2.925 1.421 0.052 0.327 0.857 0.571 CB 1.043 8 residues pruned to eliminate duplicates Z: 13 6.566 1.577 0.399 0.332 0.833 0.417 CB 1.240 7 1.987 1.211 0.395 0.243 0.667 0.500 CB 0.970 ? 7 1.968 1.358 0.160 0.388 0.667 0.500 CB 0.862 ? Z: 7 2.655 1.200 0.563 0.273 0.833 0.333 O 0.897 Z: 9 7.356 1.588 0.636 0.675 0.750 0.500 CB 1.136 9 residues pruned to eliminate duplicates Z: 7 2.609 1.409 0.522 0.412 0.667 0.333 CA 0.816 Z: 11 9.932 1.487 0.656 0.664 1.000 0.800 CA 1.096 10 residues pruned to eliminate duplicates Z: 13 11.240 1.495 0.659 0.837 1.000 0.583 CB 0.978 13 residues pruned to eliminate duplicates Z: 6 2.274 1.250 -0.077 0.582 1.000 0.400 CA 0.815 Z: 6 3.076 1.453 0.174 0.460 1.000 0.600 CA 0.841 Z: 7 2.690 1.460 0.252 0.344 0.833 0.500 CA 0.854 Z: 6 2.291 1.232 0.581 0.263 0.800 0.600 N 0.862 198 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 8 D: 7 E: 7 F: 6 G: 8 H: 7 I: 11 J: 11 K: 8 L: 7 M: 9 N: 7 O: 10 P: 6 Q: 15 R: 11 S: 8 T: 9 U: 12 V: 6 W: 11 CC for partial structure against native data = 12.75 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.396, Connect. = 0.642 for dens.mod. cycle 1 = 0.300, Contrast = 0.454, Connect. = 0.655 for dens.mod. cycle 2 = 0.300, Contrast = 0.500, Connect. = 0.693 for dens.mod. cycle 3 = 0.300, Contrast = 0.509, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.514, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.517, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.520, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.521, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.523, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.523, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2716 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 536 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 27.678 2.204 0.660 0.901 0.929 0.714 CB 1.554 B: 15 36.282 2.234 0.858 0.904 1.000 1.000 CA 1.665 15 residues pruned to eliminate duplicates C: 15 22.944 2.154 0.502 0.868 0.929 0.786 CB 1.492 15 residues pruned to eliminate duplicates D: 12 17.819 2.038 0.215 0.863 1.000 0.727 CB 1.593 E: 7 7.996 1.954 0.244 0.487 1.000 1.000 CB 1.360 F: 10 8.758 1.766 0.465 0.783 0.778 0.444 CB 1.132 G: 12 17.698 2.024 0.574 0.748 0.909 0.636 CB 1.475 12 residues pruned to eliminate duplicates H: 6 7.130 2.063 0.485 0.796 0.600 0.600 CB 1.339 6 residues pruned to eliminate duplicates I: 6 5.932 1.894 0.244 0.611 0.800 0.600 N 1.267 J: 11 20.084 2.046 0.419 0.854 1.000 0.800 CB 1.615 12 residues pruned to eliminate duplicates K: 8 11.149 1.974 0.222 0.861 0.857 0.429 CB 1.497 9 residues pruned to eliminate duplicates L: 10 15.988 1.746 0.777 0.777 1.000 0.444 N 1.345 M: 10 15.081 1.836 0.764 0.779 0.889 0.667 CB 1.365 10 residues pruned to eliminate duplicates N: 10 19.254 1.764 1.061 0.860 1.000 0.778 CA 1.298 10 residues pruned to eliminate duplicates O: 6 5.929 1.816 0.187 0.474 0.800 0.800 CA 1.579 P: 13 6.477 2.008 0.298 0.309 0.583 0.250 CB 1.520 Q: 12 19.877 2.061 0.785 0.891 0.818 0.636 CB 1.431 12 residues pruned to eliminate duplicates R: 9 12.012 1.779 0.529 0.795 0.875 0.625 CA 1.377 S: 8 5.152 1.825 -0.169 0.568 0.857 0.714 CB 1.401 8 residues pruned to eliminate duplicates T: 9 13.956 1.867 0.458 0.886 1.000 0.750 CA 1.307 9 residues pruned to eliminate duplicates U: 12 7.106 1.688 0.268 0.405 0.727 0.273 CB 1.521 V: 7 6.607 1.918 0.250 0.480 0.833 0.500 N 1.378 6 residues pruned to eliminate duplicates W: 11 16.551 2.045 0.468 0.831 1.000 0.600 CB 1.310 10 residues pruned to eliminate duplicates X: 11 11.794 1.924 0.113 0.897 1.000 0.900 CA 1.246 11 residues pruned to eliminate duplicates Y: 15 18.338 2.115 0.399 0.870 0.929 0.571 CB 1.302 15 residues pruned to eliminate duplicates Z: 10 21.780 1.924 0.874 0.857 1.000 0.667 CB 1.484 10 residues pruned to eliminate duplicates Z: 15 31.910 2.197 0.915 0.875 0.929 0.500 CA 1.588 15 residues pruned to eliminate duplicates Z: 9 9.557 1.774 0.877 0.464 0.750 0.500 CA 1.403 11 residues pruned to eliminate duplicates Z: 6 10.273 1.900 0.467 0.678 1.000 0.800 CB 1.399 Z: 11 6.424 1.566 0.257 0.472 0.900 0.400 O 1.179 9 residues pruned to eliminate duplicates Z: 12 15.442 2.020 0.194 0.839 1.000 0.727 CB 1.442 12 residues pruned to eliminate duplicates Z: 15 34.922 2.213 0.971 0.803 1.000 0.357 CB 1.642 15 residues pruned to eliminate duplicates Z: 7 8.087 1.800 0.337 0.731 0.833 0.833 CB 1.338 7 residues pruned to eliminate duplicates Z: 21 20.527 2.012 0.447 0.667 0.850 0.500 CB 1.590 12 residues pruned to eliminate duplicates Z: 11 21.899 1.970 0.514 0.881 1.000 1.000 CB 1.681 11 residues pruned to eliminate duplicates Z: 7 5.660 1.758 0.056 0.606 0.833 0.667 CB 1.351 7 residues pruned to eliminate duplicates Z: 15 25.566 2.103 0.747 0.878 1.000 0.857 CB 1.349 15 residues pruned to eliminate duplicates Z: 16 28.630 2.104 0.669 0.888 1.000 0.800 CB 1.516 16 residues pruned to eliminate duplicates Z: 15 36.285 2.219 1.056 0.913 1.000 0.786 CB 1.504 15 residues pruned to eliminate duplicates Z: 8 8.609 1.559 0.898 0.746 0.857 0.571 CB 1.030 7 residues pruned to eliminate duplicates Z: 10 12.613 2.064 0.260 0.738 0.889 0.556 CB 1.469 10 residues pruned to eliminate duplicates Z: 9 12.600 1.779 0.692 0.683 0.875 0.750 CA 1.429 9 residues pruned to eliminate duplicates Z: 21 18.911 2.001 0.374 0.646 0.900 0.650 CB 1.491 21 residues pruned to eliminate duplicates Z: 28 12.982 1.854 0.154 0.493 0.815 0.556 CB 1.443 28 residues pruned to eliminate duplicates Z: 14 4.033 1.705 0.231 0.205 0.538 0.231 CB 1.404 14 residues pruned to eliminate duplicates Z: 8 5.381 1.500 0.040 0.680 1.000 0.714 CB 1.105 Z: 6 3.099 1.727 0.427 0.538 0.600 0.600 CB 0.903 6 residues pruned to eliminate duplicates Z: 11 14.033 1.772 0.555 0.836 0.900 0.600 CB 1.340 11 residues pruned to eliminate duplicates Z: 8 12.520 1.940 0.064 0.910 1.000 0.857 CA 1.625 8 residues pruned to eliminate duplicates Z: 15 8.211 1.434 0.284 0.521 1.000 0.786 CB 1.168 Z: 11 5.555 1.638 0.147 0.411 0.900 0.600 CB 1.140 Z: 12 14.312 1.962 0.099 0.891 1.000 0.818 CA 1.439 12 residues pruned to eliminate duplicates Z: 7 6.517 1.611 0.514 0.690 1.000 0.833 CB 0.917 Z: 6 2.850 1.708 -0.164 0.532 0.800 0.600 CB 1.082 6 residues pruned to eliminate duplicates Z: 6 6.272 1.823 0.201 0.673 0.800 0.800 N 1.365 6 residues pruned to eliminate duplicates Z: 13 4.419 1.937 0.173 0.278 0.500 0.250 CB 1.444 13 residues pruned to eliminate duplicates Z: 7 5.209 1.611 0.268 0.314 1.000 0.500 CB 1.279 7 residues pruned to eliminate duplicates Z: 12 10.395 1.735 0.402 0.516 0.909 0.636 N 1.395 7 residues pruned to eliminate duplicates Z: 11 9.628 1.757 0.132 0.666 1.000 0.700 CB 1.313 7 residues pruned to eliminate duplicates Z: 7 5.388 1.659 0.347 0.757 0.667 0.500 CA 1.175 7 residues pruned to eliminate duplicates Z: 6 9.421 1.829 0.119 0.865 1.000 1.000 CA 1.508 6 residues pruned to eliminate duplicates Z: 6 7.363 1.652 0.621 0.577 1.000 0.600 CB 1.142 Z: 10 3.231 1.626 0.498 0.211 0.556 0.111 CA 1.120 Z: 7 7.277 1.737 0.010 0.680 1.000 0.833 O 1.434 7 residues pruned to eliminate duplicates Z: 16 6.959 1.842 0.345 0.297 0.800 0.400 CB 1.137 16 residues pruned to eliminate duplicates Z: 13 7.629 1.593 0.463 0.456 0.917 0.500 CB 1.078 Z: 12 9.974 1.881 0.344 0.380 0.909 0.273 CA 1.487 13 residues pruned to eliminate duplicates Z: 7 4.115 1.863 -0.173 0.585 1.000 0.667 CB 1.004 Z: 14 17.708 1.901 0.626 0.620 0.923 0.538 CB 1.538 20 residues pruned to eliminate duplicates Z: 6 4.153 1.605 0.350 0.477 0.800 0.600 CB 1.096 5 residues pruned to eliminate duplicates Z: 7 6.650 1.527 0.523 0.820 0.833 0.500 CA 1.062 Z: 6 2.168 1.755 0.002 0.657 1.000 0.800 CB 0.477 Z: 8 4.050 1.579 0.228 0.465 0.857 0.571 CB 0.954 Z: 7 5.012 1.694 0.275 0.349 0.833 0.667 N 1.339 Z: 12 13.082 1.931 0.438 0.631 0.909 0.636 CB 1.380 12 residues pruned to eliminate duplicates Z: 8 7.942 2.005 0.656 0.358 0.714 0.429 N 1.476 8 residues pruned to eliminate duplicates Z: 7 3.530 1.732 -0.336 0.730 0.833 0.833 CB 1.222 Z: 8 13.219 1.713 0.789 0.876 0.857 0.571 CB 1.382 Z: 6 6.211 1.702 0.511 0.490 0.800 0.800 O 1.363 Z: 8 4.748 1.703 -0.102 0.674 0.857 0.714 CB 1.166 7 residues pruned to eliminate duplicates Z: 6 8.944 1.910 0.448 0.879 0.800 0.800 CA 1.311 6 residues pruned to eliminate duplicates Z: 9 10.193 1.615 0.484 0.813 1.000 0.625 CA 1.145 8 residues pruned to eliminate duplicates Z: 10 13.616 1.860 0.717 0.841 1.000 1.000 CB 1.060 10 residues pruned to eliminate duplicates Z: 8 7.987 1.669 0.656 0.695 0.714 0.286 CA 1.280 8 residues pruned to eliminate duplicates Z: 7 6.808 1.743 -0.036 0.845 1.000 0.833 CB 1.230 Z: 10 15.369 1.904 0.831 0.872 0.889 0.778 CB 1.205 10 residues pruned to eliminate duplicates Z: 7 9.445 1.828 0.509 0.824 0.833 0.667 CB 1.268 7 residues pruned to eliminate duplicates Z: 6 3.866 1.558 0.444 0.587 0.800 0.600 CB 0.883 6 residues pruned to eliminate duplicates Z: 11 14.051 2.154 0.338 0.728 0.800 0.400 CB 1.570 11 residues pruned to eliminate duplicates Z: 8 2.363 1.498 0.425 0.260 0.571 0.429 CB 0.963 Z: 8 10.806 1.863 0.523 0.585 0.857 0.714 O 1.548 9 residues pruned to eliminate duplicates 6 1.684 1.057 0.050 0.495 0.800 0.800 CB 0.852 ? Z: 7 11.803 1.753 0.729 0.823 1.000 1.000 CA 1.202 7 residues pruned to eliminate duplicates Z: 8 14.410 1.967 0.877 0.769 0.857 0.714 CB 1.357 8 residues pruned to eliminate duplicates Z: 8 4.598 1.794 0.150 0.356 1.000 0.571 N 0.984 Z: 8 6.054 1.607 0.665 0.562 0.714 0.286 CB 1.128 6 residues pruned to eliminate duplicates Z: 13 5.689 1.747 0.563 0.301 0.667 0.500 CB 1.127 13 residues pruned to eliminate duplicates Z: 6 4.195 1.673 0.247 0.578 0.800 0.800 CB 1.043 6 residues pruned to eliminate duplicates Z: 9 12.361 1.972 0.329 0.710 0.875 0.875 CB 1.575 Z: 8 3.487 1.107 0.497 0.753 1.000 0.714 CB 0.635 6 1.654 1.408 0.856 0.100 0.600 0.400 CB 0.786 ? Z: 9 12.576 1.661 0.639 0.890 1.000 0.750 CA 1.175 9 residues pruned to eliminate duplicates Z: 12 15.618 1.961 0.164 0.851 0.909 0.636 CB 1.679 12 residues pruned to eliminate duplicates Z: 10 4.851 1.502 0.354 0.407 1.000 0.778 CB 0.877 9 residues pruned to eliminate duplicates Z: 6 6.470 1.807 0.574 0.807 1.000 0.600 CB 0.778 Z: 6 3.382 1.593 0.154 0.534 0.800 0.800 N 0.994 Z: 14 4.301 1.623 0.239 0.313 0.769 0.462 CB 0.948 11 residues pruned to eliminate duplicates Z: 8 5.397 1.622 0.085 0.535 1.000 0.571 CB 1.120 7 residues pruned to eliminate duplicates Z: 11 8.278 1.878 0.625 0.325 0.800 0.400 CB 1.300 11 residues pruned to eliminate duplicates Z: 6 4.848 1.616 0.285 0.471 0.800 0.400 CA 1.344 6 residues pruned to eliminate duplicates Z: 6 3.581 1.385 0.664 0.830 1.000 0.800 CB 0.522 Z: 8 3.408 1.692 0.025 0.464 0.714 0.571 CB 1.079 8 residues pruned to eliminate duplicates Z: 7 2.096 1.536 0.963 0.548 1.000 0.500 CB 0.271 Z: 6 7.316 1.834 0.178 0.565 1.000 0.800 CB 1.421 8 residues pruned to eliminate duplicates Z: 7 6.152 1.544 0.446 0.643 1.000 0.667 CB 0.985 Z: 6 8.712 1.935 0.276 0.557 1.000 0.600 CA 1.493 8 residues pruned to eliminate duplicates Z: 8 9.448 1.513 0.705 0.836 1.000 0.714 CB 1.037 Z: 7 2.398 1.503 0.430 0.443 0.667 0.667 CB 0.725 Z: 7 3.096 1.686 1.115 0.466 0.833 0.667 CB 0.440 Z: 6 2.974 1.668 -0.079 0.380 0.800 0.600 CB 1.229 6 residues pruned to eliminate duplicates Z: 9 14.600 2.148 0.617 0.764 0.875 0.625 CB 1.343 9 residues pruned to eliminate duplicates Z: 7 3.469 1.389 0.404 0.415 0.833 0.333 N 0.951 Z: 8 5.796 1.509 0.409 0.714 0.857 0.714 CB 0.990 8 residues pruned to eliminate duplicates Z: 6 3.418 1.529 0.341 0.555 0.800 0.800 CB 0.883 6 residues pruned to eliminate duplicates Z: 6 7.680 1.815 0.330 0.561 1.000 0.800 CA 1.340 Z: 10 9.522 1.659 0.536 0.474 1.000 0.444 CB 1.279 7 residues pruned to eliminate duplicates Z: 6 12.663 1.877 0.801 0.764 1.000 0.800 CA 1.325 6 residues pruned to eliminate duplicates Z: 6 9.700 1.592 0.763 0.795 1.000 0.800 CB 1.193 6 residues pruned to eliminate duplicates Z: 16 37.920 2.090 1.147 0.895 1.000 0.533 CB 1.564 15 residues pruned to eliminate duplicates Z: 19 9.547 1.768 0.380 0.487 0.833 0.556 CB 1.121 19 residues pruned to eliminate duplicates Z: 9 4.719 1.450 0.252 0.539 0.875 0.625 CB 1.011 8 residues pruned to eliminate duplicates Z: 9 16.492 1.931 1.007 0.856 0.750 0.750 N 1.480 10 residues pruned to eliminate duplicates 6 0.799 1.181 0.431 0.340 0.600 0.400 N 0.419 ? Z: 7 6.567 1.924 0.103 0.518 1.000 0.500 CB 1.241 7 residues pruned to eliminate duplicates Z: 15 21.192 2.154 0.626 0.863 0.857 0.429 CB 1.384 15 residues pruned to eliminate duplicates Z: 8 3.537 1.336 0.057 0.454 0.857 0.571 N 1.158 Z: 9 10.296 1.772 0.604 0.495 0.875 0.500 CA 1.471 9 residues pruned to eliminate duplicates Z: 10 5.427 1.568 0.355 0.432 0.778 0.556 N 1.175 10 residues pruned to eliminate duplicates Z: 12 6.249 1.552 0.344 0.370 0.909 0.455 N 1.142 12 residues pruned to eliminate duplicates Z: 7 4.372 1.408 0.453 0.535 0.833 0.667 C 1.012 Z: 6 6.652 1.702 0.769 0.259 1.000 0.600 C 1.301 6 residues pruned to eliminate duplicates Z: 16 25.298 2.055 0.569 0.873 1.000 0.867 CA 1.475 16 residues pruned to eliminate duplicates Z: 7 4.347 1.793 0.130 0.685 0.833 0.500 CB 0.886 Z: 14 3.584 1.647 0.139 0.306 0.615 0.538 CB 1.068 Z: 7 3.900 1.448 0.189 0.564 0.833 0.667 N 1.043 5 residues pruned to eliminate duplicates Z: 6 3.552 1.433 0.242 0.483 0.800 0.600 CB 1.135 Z: 15 13.473 1.863 0.512 0.603 0.857 0.500 CA 1.352 15 residues pruned to eliminate duplicates Z: 12 6.032 1.618 0.627 0.465 0.727 0.545 CB 0.984 Z: 8 10.105 1.736 0.372 0.912 1.000 0.857 CA 1.136 8 residues pruned to eliminate duplicates 6 1.878 1.331 0.040 0.199 1.000 0.600 CB 0.868 ? Using tripeptides from previous cycle as seeds Z: 12 11.758 1.523 0.825 0.722 1.000 0.727 CA 1.044 11 residues pruned to eliminate duplicates Z: 9 14.895 1.742 0.869 0.769 1.000 0.625 CA 1.275 9 residues pruned to eliminate duplicates Z: 14 20.362 1.963 0.861 0.577 1.000 0.769 CA 1.437 29 residues pruned to eliminate duplicates Z: 10 10.868 1.647 0.721 0.783 1.000 0.667 CA 0.996 10 residues pruned to eliminate duplicates Z: 15 17.367 1.881 0.814 0.561 0.857 0.429 CB 1.496 15 residues pruned to eliminate duplicates Z: 9 13.358 1.745 0.678 0.564 1.000 0.375 CA 1.516 9 residues pruned to eliminate duplicates Z: 8 10.364 1.730 0.594 0.529 1.000 0.571 CA 1.380 8 residues pruned to eliminate duplicates Z: 8 7.259 1.674 0.701 0.380 0.857 0.143 CB 1.279 8 residues pruned to eliminate duplicates Z: 11 9.575 1.728 0.416 0.559 0.900 0.500 CB 1.298 11 residues pruned to eliminate duplicates Z: 9 6.432 1.548 0.780 0.449 0.750 0.500 CB 1.159 7 residues pruned to eliminate duplicates Z: 6 5.267 1.637 0.558 0.470 1.000 0.800 CA 0.952 6 residues pruned to eliminate duplicates Z: 8 9.081 1.973 0.341 0.541 0.857 0.571 CB 1.454 16 residues pruned to eliminate duplicates Z: 6 3.542 1.582 0.335 0.799 0.800 0.800 N 0.722 5 residues pruned to eliminate duplicates Z: 6 4.820 1.657 0.709 0.678 0.800 0.600 CA 0.808 6 residues pruned to eliminate duplicates Z: 7 8.255 1.754 0.202 0.693 1.000 0.833 CB 1.341 7 residues pruned to eliminate duplicates Z: 22 16.803 1.881 0.799 0.547 0.857 0.476 CB 1.208 22 residues pruned to eliminate duplicates Z: 21 20.755 2.009 0.470 0.644 0.900 0.600 CB 1.526 24 residues pruned to eliminate duplicates Z: 6 3.121 1.576 0.522 0.287 0.800 0.600 CB 0.924 6 residues pruned to eliminate duplicates Z: 6 7.143 1.876 0.326 0.603 1.000 0.600 N 1.165 6 residues pruned to eliminate duplicates Z: 8 3.245 1.701 0.478 0.233 0.857 0.286 CB 0.776 Z: 13 19.341 1.946 0.466 0.712 1.000 0.583 CA 1.616 13 residues pruned to eliminate duplicates Z: 14 20.773 1.964 0.456 0.681 1.000 0.385 CB 1.706 15 residues pruned to eliminate duplicates Z: 11 18.009 2.104 0.673 0.741 0.800 0.400 CB 1.629 11 residues pruned to eliminate duplicates Z: 15 15.264 1.874 0.564 0.575 0.786 0.429 C 1.648 15 residues pruned to eliminate duplicates Z: 11 7.865 1.813 0.264 0.460 0.700 0.200 CA 1.615 11 residues pruned to eliminate duplicates Z: 13 17.850 2.004 0.631 0.631 0.833 0.417 CB 1.672 13 residues pruned to eliminate duplicates Z: 26 15.369 1.933 0.323 0.562 0.800 0.440 CB 1.415 26 residues pruned to eliminate duplicates Z: 21 15.767 1.953 0.317 0.568 0.900 0.550 CB 1.426 21 residues pruned to eliminate duplicates Z: 13 17.819 2.034 0.385 0.581 0.917 0.500 CA 1.842 13 residues pruned to eliminate duplicates Z: 11 7.219 1.788 0.083 0.519 0.900 0.600 CB 1.286 11 residues pruned to eliminate duplicates Z: 10 6.945 1.829 0.383 0.520 0.778 0.556 CB 1.153 9 residues pruned to eliminate duplicates Z: 6 2.364 1.557 0.219 0.245 0.600 0.200 CB 1.247 6 residues pruned to eliminate duplicates Z: 11 6.051 1.775 0.324 0.379 0.800 0.300 CB 1.157 11 residues pruned to eliminate duplicates Z: 11 4.942 1.759 0.185 0.482 0.700 0.600 CA 1.091 11 residues pruned to eliminate duplicates Z: 7 7.493 1.893 0.214 0.598 0.833 0.667 CA 1.455 7 residues pruned to eliminate duplicates Z: 8 8.824 1.853 0.509 0.669 0.857 0.714 CA 1.191 8 residues pruned to eliminate duplicates Z: 9 7.231 1.742 0.464 0.456 0.750 0.500 CB 1.399 9 residues pruned to eliminate duplicates Z: 10 8.225 1.524 0.654 0.662 0.889 0.556 CB 1.053 10 residues pruned to eliminate duplicates Z: 9 12.112 2.019 0.921 0.751 0.625 0.500 CB 1.412 9 residues pruned to eliminate duplicates Z: 10 13.781 1.927 0.802 0.772 0.778 0.444 CB 1.338 10 residues pruned to eliminate duplicates Z: 8 9.391 1.968 0.863 0.648 0.714 0.714 CB 1.181 8 residues pruned to eliminate duplicates Z: 7 11.304 2.160 1.073 0.778 0.833 0.500 CB 0.967 7 residues pruned to eliminate duplicates Z: 9 13.833 1.991 0.645 0.693 0.875 0.625 CB 1.430 9 residues pruned to eliminate duplicates Z: 8 13.347 2.126 0.893 0.769 0.857 0.429 CB 1.152 8 residues pruned to eliminate duplicates Z: 8 12.595 2.119 0.666 0.708 0.857 0.286 CB 1.302 10 residues pruned to eliminate duplicates Z: 6 2.251 1.634 -0.003 0.227 0.800 0.400 CA 1.063 8 residues pruned to eliminate duplicates Z: 6 3.486 1.594 0.086 0.572 0.800 0.400 N 1.051 6 residues pruned to eliminate duplicates Z: 12 8.161 2.012 0.283 0.369 0.727 0.364 CA 1.507 12 residues pruned to eliminate duplicates Z: 13 5.320 1.953 0.358 0.414 0.500 0.250 CB 1.267 13 residues pruned to eliminate duplicates Z: 11 4.461 1.864 0.193 0.347 0.700 0.300 CB 1.070 11 residues pruned to eliminate duplicates Z: 12 3.893 2.046 0.245 0.197 0.545 0.182 CB 1.212 12 residues pruned to eliminate duplicates Z: 11 4.106 1.930 0.226 0.182 0.600 0.400 CB 1.341 8 residues pruned to eliminate duplicates Z: 6 5.409 1.808 0.166 0.465 1.000 0.800 CA 1.190 6 residues pruned to eliminate duplicates Z: 7 7.515 1.955 0.359 0.477 0.833 0.500 N 1.418 7 residues pruned to eliminate duplicates Z: 8 4.212 1.800 0.388 0.322 0.714 0.429 N 1.085 7 residues pruned to eliminate duplicates Z: 15 31.908 2.203 0.884 0.850 1.000 0.714 CB 1.522 15 residues pruned to eliminate duplicates Z: 14 30.657 2.213 0.716 0.850 1.000 0.692 CB 1.658 14 residues pruned to eliminate duplicates Z: 16 31.093 2.113 0.974 0.791 1.000 0.800 CB 1.491 16 residues pruned to eliminate duplicates Z: 29 16.819 1.957 0.327 0.564 0.857 0.321 CB 1.342 29 residues pruned to eliminate duplicates Z: 17 23.095 1.976 0.806 0.728 0.875 0.562 CB 1.506 17 residues pruned to eliminate duplicates Z: 18 20.139 1.929 0.608 0.618 0.882 0.529 CB 1.597 18 residues pruned to eliminate duplicates Z: 8 18.563 2.347 0.351 0.745 1.000 0.429 CA 1.777 8 residues pruned to eliminate duplicates Z: 12 12.126 1.907 0.442 0.554 0.909 0.364 CB 1.388 12 residues pruned to eliminate duplicates Z: 12 16.252 2.082 0.611 0.687 0.818 0.545 CA 1.505 12 residues pruned to eliminate duplicates Z: 11 12.274 2.002 0.399 0.611 0.900 0.500 CB 1.386 11 residues pruned to eliminate duplicates Z: 16 28.081 2.122 0.862 0.843 0.933 0.600 CA 1.464 16 residues pruned to eliminate duplicates Z: 15 30.178 2.216 0.695 0.874 1.000 0.643 CA 1.563 15 residues pruned to eliminate duplicates Z: 13 20.862 2.179 0.800 0.691 0.750 0.500 N 1.719 13 residues pruned to eliminate duplicates Z: 11 9.043 1.796 0.195 0.441 1.000 0.500 CB 1.416 6 residues pruned to eliminate duplicates 6 1.371 1.462 0.258 0.339 0.800 0.400 CB 0.497 ? Z: 6 6.528 1.753 0.491 0.416 0.800 0.600 C 1.524 6 residues pruned to eliminate duplicates Z: 6 4.451 1.270 0.265 0.834 1.000 0.600 C 0.929 6 residues pruned to eliminate duplicates Z: 8 2.852 1.428 -0.011 0.511 0.857 0.571 CA 0.881 Z: 10 14.831 1.913 0.734 0.821 0.889 0.667 CB 1.269 9 residues pruned to eliminate duplicates Z: 9 15.900 1.810 0.770 0.803 1.000 0.500 CB 1.347 10 residues pruned to eliminate duplicates Z: 9 10.288 1.968 0.418 0.723 0.750 0.500 CB 1.421 10 residues pruned to eliminate duplicates Z: 11 11.507 1.796 0.403 0.786 0.900 0.700 CB 1.248 11 residues pruned to eliminate duplicates Z: 10 16.010 1.932 0.457 0.788 1.000 0.556 CB 1.471 8 residues pruned to eliminate duplicates Z: 6 15.708 1.931 0.871 0.823 1.000 0.400 N 1.470 6 residues pruned to eliminate duplicates Z: 9 8.088 1.605 0.472 0.509 0.875 0.500 CB 1.370 9 residues pruned to eliminate duplicates Z: 9 11.669 1.842 0.563 0.657 1.000 0.375 CB 1.238 9 residues pruned to eliminate duplicates Z: 11 13.264 1.854 0.497 0.740 0.900 0.500 CB 1.354 9 residues pruned to eliminate duplicates 226 residues left after pruning, divided into chains as follows: A: 15 B: 11 C: 8 D: 6 E: 7 F: 9 G: 8 H: 14 I: 8 J: 6 K: 14 L: 10 M: 8 N: 8 O: 20 P: 12 Q: 7 R: 11 S: 7 T: 16 U: 9 V: 12 CC for partial structure against native data = 17.56 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.446, Connect. = 0.657 for dens.mod. cycle 1 = 0.300, Contrast = 0.509, Connect. = 0.677 for dens.mod. cycle 2 = 0.300, Contrast = 0.561, Connect. = 0.713 for dens.mod. cycle 3 = 0.300, Contrast = 0.558, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.558, Connect. = 0.724 for dens.mod. cycle 5 = 0.300, Contrast = 0.556, Connect. = 0.728 for dens.mod. cycle 6 = 0.300, Contrast = 0.556, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.554, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.554, Connect. = 0.736 for dens.mod. cycle 9 = 0.300, Contrast = 0.552, Connect. = 0.738 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2591 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 492 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 22.337 2.232 0.794 0.754 1.000 0.444 CB 1.483 B: 11 22.497 2.191 0.507 0.885 1.000 0.700 CB 1.557 11 residues pruned to eliminate duplicates C: 15 24.938 2.244 0.409 0.837 1.000 0.786 CB 1.577 D: 17 31.469 2.129 0.940 0.826 1.000 0.812 CB 1.437 15 residues pruned to eliminate duplicates E: 10 17.233 2.191 0.354 0.858 0.889 0.778 CB 1.605 10 residues pruned to eliminate duplicates F: 15 24.289 2.123 0.541 0.848 0.929 0.929 CA 1.585 15 residues pruned to eliminate duplicates G: 12 25.434 2.093 0.565 0.906 1.000 0.909 CB 1.665 11 residues pruned to eliminate duplicates H: 8 16.732 2.280 0.383 0.887 0.857 0.857 CB 1.686 I: 9 12.039 2.031 0.362 0.852 1.000 0.750 CB 1.138 8 residues pruned to eliminate duplicates J: 14 25.810 2.249 0.589 0.900 1.000 0.846 CB 1.431 14 residues pruned to eliminate duplicates K: 11 21.875 2.152 0.354 0.834 1.000 0.700 CB 1.779 10 residues pruned to eliminate duplicates L: 14 24.662 2.245 0.573 0.865 0.923 0.769 CB 1.537 14 residues pruned to eliminate duplicates M: 9 10.067 1.931 0.136 0.720 1.000 0.750 CA 1.329 N: 6 4.328 2.085 -0.196 0.434 0.800 0.400 CB 1.545 O: 10 11.891 1.898 0.438 0.843 1.000 0.778 CB 1.081 10 residues pruned to eliminate duplicates P: 10 17.398 2.005 0.592 0.865 1.000 0.444 CB 1.331 9 residues pruned to eliminate duplicates Q: 9 14.185 1.982 0.719 0.825 0.875 0.625 CB 1.270 R: 10 15.339 1.839 0.963 0.834 0.889 0.667 CB 1.195 9 residues pruned to eliminate duplicates S: 9 20.390 2.190 0.410 0.872 1.000 0.875 CA 1.702 9 residues pruned to eliminate duplicates T: 9 15.372 1.885 0.553 0.815 1.000 0.625 CB 1.413 10 residues pruned to eliminate duplicates U: 7 14.952 2.184 0.525 0.863 0.833 0.333 CB 1.613 7 residues pruned to eliminate duplicates V: 8 11.415 1.927 0.320 0.482 1.000 0.429 CA 1.727 W: 8 8.931 1.983 0.246 0.620 0.857 0.571 CB 1.423 X: 10 19.180 2.067 0.400 0.866 1.000 0.667 CA 1.618 Y: 9 9.422 1.832 0.200 0.728 1.000 0.750 CA 1.234 Z: 10 13.956 2.061 0.310 0.821 0.889 0.556 CB 1.467 10 residues pruned to eliminate duplicates Z: 10 16.983 2.022 0.332 0.809 1.000 0.778 CB 1.605 9 residues pruned to eliminate duplicates Z: 10 18.243 1.913 0.823 0.737 0.889 0.556 CA 1.585 Z: 8 12.876 2.103 0.264 0.665 1.000 0.714 CA 1.571 Z: 10 10.139 1.911 -0.022 0.782 1.000 0.778 CB 1.410 Z: 10 14.367 1.906 0.352 0.745 1.000 0.889 CB 1.493 10 residues pruned to eliminate duplicates Z: 8 16.110 2.098 0.594 0.784 1.000 0.714 CA 1.418 8 residues pruned to eliminate duplicates Z: 7 11.416 1.780 0.424 0.871 1.000 0.833 CA 1.341 Z: 6 5.221 1.932 0.191 0.483 0.800 0.800 CB 1.291 Z: 7 8.628 1.944 0.480 0.817 0.833 0.500 CA 1.116 7 residues pruned to eliminate duplicates Z: 9 20.834 2.151 0.704 0.774 1.000 0.625 CA 1.577 10 residues pruned to eliminate duplicates Z: 9 14.435 1.931 0.824 0.840 1.000 0.875 CB 1.082 9 residues pruned to eliminate duplicates Z: 24 10.892 1.802 0.383 0.449 0.739 0.522 CB 1.298 24 residues pruned to eliminate duplicates Z: 16 34.402 2.183 0.949 0.847 1.000 0.667 CA 1.550 16 residues pruned to eliminate duplicates Z: 11 5.592 1.747 0.346 0.417 0.700 0.600 CB 1.172 Z: 10 9.616 1.938 0.041 0.881 1.000 1.000 CB 1.150 10 residues pruned to eliminate duplicates Z: 11 13.515 1.843 0.744 0.760 0.900 0.600 N 1.172 11 residues pruned to eliminate duplicates Z: 11 8.704 1.871 0.343 0.387 0.900 0.600 CA 1.373 8 residues pruned to eliminate duplicates Z: 7 7.224 1.669 0.607 0.876 1.000 0.500 CB 0.799 7 residues pruned to eliminate duplicates Z: 10 20.308 1.966 0.657 0.862 1.000 0.778 CB 1.525 10 residues pruned to eliminate duplicates Z: 6 4.937 1.860 -0.036 0.787 1.000 1.000 CA 0.956 Z: 10 5.247 1.724 0.219 0.275 0.889 0.333 CB 1.208 Z: 8 19.635 2.154 0.773 0.848 1.000 0.714 CB 1.441 8 residues pruned to eliminate duplicates Z: 7 13.253 1.940 0.336 0.882 1.000 0.833 CB 1.511 6 residues pruned to eliminate duplicates Z: 12 7.207 1.938 0.257 0.535 0.636 0.455 CB 1.354 Z: 7 10.090 1.865 0.251 0.716 1.000 0.833 CA 1.452 Z: 40 24.606 2.004 0.460 0.519 0.923 0.538 CB 1.431 33 residues pruned to eliminate duplicates Z: 8 12.406 1.758 0.663 0.825 1.000 0.714 CA 1.211 7 residues pruned to eliminate duplicates Z: 6 4.930 1.661 0.227 0.555 0.800 0.600 CB 1.282 5 residues pruned to eliminate duplicates Z: 14 10.629 1.873 0.426 0.444 0.846 0.308 CA 1.382 13 residues pruned to eliminate duplicates Z: 10 17.104 1.894 0.487 0.839 1.000 0.778 CA 1.511 10 residues pruned to eliminate duplicates Z: 11 6.098 1.968 0.143 0.493 0.700 0.500 CB 1.233 11 residues pruned to eliminate duplicates Z: 12 8.926 1.777 0.225 0.450 0.909 0.545 CA 1.431 Z: 10 12.664 1.590 0.808 0.675 1.000 0.778 CB 1.250 Z: 10 16.792 1.927 0.508 0.794 1.000 0.778 CB 1.488 10 residues pruned to eliminate duplicates Z: 10 6.068 1.985 -0.107 0.424 0.889 0.333 CB 1.390 10 residues pruned to eliminate duplicates Z: 11 9.174 1.671 0.760 0.500 0.800 0.500 CA 1.232 Z: 32 15.541 1.842 0.477 0.570 0.839 0.484 CB 1.143 37 residues pruned to eliminate duplicates Z: 7 4.198 1.515 0.796 0.390 0.667 0.500 CB 1.061 Z: 6 3.814 1.843 0.455 0.501 0.600 0.400 CB 1.059 Z: 14 10.152 1.720 0.607 0.382 0.846 0.462 CB 1.365 20 residues pruned to eliminate duplicates Z: 12 19.970 2.152 0.195 0.855 1.000 0.727 CB 1.728 12 residues pruned to eliminate duplicates Z: 9 10.774 1.830 0.649 0.779 0.875 0.500 CB 1.128 9 residues pruned to eliminate duplicates Z: 21 16.142 1.979 0.522 0.578 0.850 0.550 CB 1.309 21 residues pruned to eliminate duplicates Z: 10 17.272 1.963 0.600 0.762 1.000 0.556 CB 1.452 10 residues pruned to eliminate duplicates Z: 12 10.436 1.810 0.422 0.611 1.000 0.727 CB 1.100 10 residues pruned to eliminate duplicates Z: 9 19.525 1.979 0.641 0.772 1.000 1.000 O 1.671 9 residues pruned to eliminate duplicates Z: 20 23.346 2.152 0.443 0.713 0.947 0.684 CB 1.501 20 residues pruned to eliminate duplicates Z: 23 9.645 1.896 0.201 0.399 0.818 0.500 CB 1.228 23 residues pruned to eliminate duplicates Z: 16 30.974 2.204 0.695 0.863 1.000 0.800 CB 1.571 16 residues pruned to eliminate duplicates Z: 10 6.962 1.919 0.118 0.430 0.778 0.667 CA 1.495 10 residues pruned to eliminate duplicates Z: 14 10.713 2.040 0.250 0.573 0.846 0.538 CB 1.283 11 residues pruned to eliminate duplicates Z: 10 10.417 1.869 0.227 0.569 1.000 0.667 CB 1.416 12 residues pruned to eliminate duplicates Z: 8 8.303 1.816 0.144 0.887 0.857 0.286 CB 1.271 7 residues pruned to eliminate duplicates Z: 12 7.757 1.820 0.213 0.440 0.818 0.364 CB 1.378 Z: 20 21.352 2.090 0.589 0.668 0.947 0.474 CB 1.333 20 residues pruned to eliminate duplicates Z: 13 7.965 1.702 0.241 0.570 0.917 0.583 CB 1.110 12 residues pruned to eliminate duplicates Z: 13 7.790 1.779 0.194 0.402 0.833 0.667 CB 1.409 12 residues pruned to eliminate duplicates Z: 9 10.158 1.970 0.228 0.595 0.875 0.750 CB 1.549 9 residues pruned to eliminate duplicates Z: 8 4.021 1.590 0.044 0.614 0.857 0.714 N 0.959 Z: 7 6.923 1.958 0.207 0.691 0.833 0.500 N 1.205 7 residues pruned to eliminate duplicates Z: 23 19.390 2.033 0.289 0.683 0.909 0.727 CB 1.468 23 residues pruned to eliminate duplicates Z: 10 17.187 1.952 0.338 0.859 1.000 0.778 CB 1.614 10 residues pruned to eliminate duplicates Z: 24 20.010 1.906 0.367 0.667 0.957 0.652 CB 1.434 24 residues pruned to eliminate duplicates Z: 7 6.857 1.866 -0.083 0.578 1.000 0.833 C 1.517 6 residues pruned to eliminate duplicates Z: 12 6.512 1.745 0.289 0.323 0.818 0.273 CB 1.296 8 residues pruned to eliminate duplicates Z: 9 21.903 2.150 0.830 0.882 1.000 0.750 CB 1.424 9 residues pruned to eliminate duplicates Z: 15 13.462 2.000 0.405 0.502 0.929 0.500 CB 1.376 14 residues pruned to eliminate duplicates Z: 10 19.430 2.002 0.478 0.852 1.000 1.000 CA 1.618 10 residues pruned to eliminate duplicates Z: 8 17.141 2.308 0.532 0.830 0.857 0.857 CB 1.607 8 residues pruned to eliminate duplicates Z: 9 13.029 2.033 0.251 0.872 1.000 0.750 CB 1.320 9 residues pruned to eliminate duplicates Z: 10 6.364 1.858 -0.016 0.407 0.889 0.667 CA 1.439 9 residues pruned to eliminate duplicates Z: 8 14.090 2.057 0.436 0.849 1.000 1.000 CA 1.336 8 residues pruned to eliminate duplicates Z: 9 9.373 1.757 0.075 0.814 1.000 0.625 CA 1.336 8 residues pruned to eliminate duplicates Z: 11 6.096 1.804 0.389 0.267 0.700 0.500 CB 1.433 11 residues pruned to eliminate duplicates Z: 12 10.059 1.826 0.283 0.613 1.000 0.727 CB 1.163 12 residues pruned to eliminate duplicates Z: 10 16.897 1.963 0.628 0.814 0.889 0.333 CB 1.510 10 residues pruned to eliminate duplicates Z: 22 21.936 2.106 0.354 0.667 0.905 0.714 CB 1.591 22 residues pruned to eliminate duplicates Z: 8 10.483 2.086 0.480 0.509 0.714 0.571 N 1.780 7 residues pruned to eliminate duplicates Z: 11 6.825 1.997 0.103 0.516 0.700 0.400 CB 1.377 12 residues pruned to eliminate duplicates Z: 9 5.208 1.763 0.054 0.674 1.000 0.750 CB 0.844 Z: 7 7.053 1.635 0.567 0.528 0.833 0.667 CB 1.312 6 residues pruned to eliminate duplicates Z: 11 7.808 1.815 0.098 0.501 0.900 0.400 CA 1.375 11 residues pruned to eliminate duplicates Z: 9 13.735 1.977 0.090 0.901 1.000 0.875 CB 1.609 9 residues pruned to eliminate duplicates Z: 10 8.899 1.855 0.130 0.621 0.889 0.556 CA 1.420 10 residues pruned to eliminate duplicates Z: 10 5.351 1.647 0.244 0.541 1.000 0.778 CB 0.836 10 residues pruned to eliminate duplicates Z: 8 11.914 1.795 0.464 0.824 1.000 0.857 CA 1.294 8 residues pruned to eliminate duplicates Z: 13 7.873 1.747 0.111 0.411 0.917 0.500 CB 1.403 13 residues pruned to eliminate duplicates Z: 6 5.641 1.413 0.865 0.594 0.800 0.800 O 1.093 Z: 17 30.219 2.147 0.916 0.806 1.000 0.688 CB 1.406 17 residues pruned to eliminate duplicates Z: 6 2.803 1.675 -0.025 0.786 1.000 1.000 CB 0.597 Z: 10 3.105 1.340 0.469 0.454 0.667 0.333 N 0.827 Z: 8 19.280 2.180 0.725 0.729 1.000 0.429 CA 1.576 8 residues pruned to eliminate duplicates Z: 6 6.996 1.918 0.120 0.769 1.000 0.800 CB 1.148 6 1.324 1.477 0.051 0.475 0.800 0.600 CB 0.489 ? Z: 9 6.093 1.531 0.316 0.494 0.875 0.375 N 1.230 6 0.324 1.314 -0.159 0.418 0.600 0.600 CB 0.238 ? Z: 6 4.556 1.823 -0.196 0.758 1.000 1.000 CB 1.106 Z: 8 17.262 2.085 0.652 0.784 1.000 0.571 CB 1.475 8 residues pruned to eliminate duplicates Z: 10 18.032 2.073 0.707 0.900 1.000 0.556 CB 1.213 10 residues pruned to eliminate duplicates Z: 6 7.121 1.745 0.542 0.548 1.000 0.600 CB 1.129 Z: 7 11.505 2.020 0.414 0.816 0.833 0.500 CA 1.500 7 residues pruned to eliminate duplicates Z: 7 7.060 1.913 0.448 0.644 0.833 0.667 CB 1.091 7 residues pruned to eliminate duplicates Z: 10 12.740 1.866 0.028 0.894 1.000 0.889 CA 1.588 10 residues pruned to eliminate duplicates Z: 12 23.467 2.002 0.560 0.880 1.000 0.909 CA 1.642 12 residues pruned to eliminate duplicates Z: 6 6.648 1.564 0.249 0.858 1.000 1.000 CA 1.121 6 residues pruned to eliminate duplicates Z: 7 4.716 1.138 0.734 0.805 0.833 0.667 C 0.897 Z: 16 35.440 2.211 1.026 0.879 1.000 0.667 CB 1.481 16 residues pruned to eliminate duplicates Z: 11 5.428 1.639 0.540 0.342 0.900 0.600 CB 0.898 15 residues pruned to eliminate duplicates Z: 12 6.951 1.777 0.132 0.350 0.909 0.636 CB 1.348 12 residues pruned to eliminate duplicates Z: 9 12.344 2.027 0.226 0.828 1.000 0.875 CB 1.323 9 residues pruned to eliminate duplicates Z: 6 2.727 1.636 -0.081 0.529 0.800 0.600 CB 0.985 Z: 15 25.728 2.235 0.554 0.889 1.000 0.857 CB 1.425 15 residues pruned to eliminate duplicates Z: 10 2.215 1.366 0.063 0.435 0.778 0.556 CB 0.700 8 residues pruned to eliminate duplicates Z: 15 34.997 2.232 0.967 0.914 1.000 0.643 CB 1.507 15 residues pruned to eliminate duplicates Z: 10 16.459 1.958 0.544 0.777 1.000 0.667 CA 1.421 10 residues pruned to eliminate duplicates Z: 6 5.717 1.769 -0.021 0.715 1.000 0.800 N 1.216 10 residues pruned to eliminate duplicates Z: 7 3.143 1.375 0.014 0.602 1.000 0.500 N 0.835 Z: 6 4.012 1.807 -0.199 0.758 1.000 1.000 CB 0.984 Z: 10 9.017 1.959 0.208 0.622 0.889 0.778 CA 1.274 10 residues pruned to eliminate duplicates 7 1.375 1.298 0.531 0.244 0.500 0.333 CB 0.759 ? Z: 10 7.158 1.771 0.577 0.433 0.667 0.556 CA 1.373 10 residues pruned to eliminate duplicates Z: 7 5.021 1.771 0.133 0.382 0.833 0.667 CB 1.389 7 residues pruned to eliminate duplicates Z: 8 8.413 1.752 0.306 0.523 0.857 0.429 CB 1.585 8 residues pruned to eliminate duplicates Z: 7 9.405 1.963 0.507 0.748 0.667 0.667 CB 1.560 7 residues pruned to eliminate duplicates Z: 6 2.718 1.581 -0.030 0.496 0.800 0.600 CB 0.994 Z: 6 2.758 1.412 0.365 0.299 0.800 0.400 CB 1.001 6 residues pruned to eliminate duplicates Z: 15 28.307 2.223 0.779 0.850 0.929 0.643 CB 1.525 15 residues pruned to eliminate duplicates Z: 9 3.210 1.680 0.081 0.222 1.000 0.625 CB 0.865 Z: 11 13.080 1.853 0.352 0.592 1.000 0.600 CB 1.511 8 residues pruned to eliminate duplicates Z: 6 5.156 1.859 0.187 0.551 1.000 0.800 CB 0.994 7 residues pruned to eliminate duplicates Z: 11 11.856 1.788 0.444 0.601 0.900 0.700 CB 1.466 12 residues pruned to eliminate duplicates Z: 9 5.475 1.802 -0.151 0.491 1.000 0.625 CB 1.277 9 residues pruned to eliminate duplicates Z: 8 6.036 1.728 0.238 0.364 1.000 0.143 CA 1.235 8 residues pruned to eliminate duplicates 6 0.789 1.397 -0.294 0.299 0.800 0.400 CB 0.559 ? Z: 10 5.163 1.530 0.299 0.648 0.889 0.889 CB 0.849 9 residues pruned to eliminate duplicates Z: 13 18.025 1.985 0.681 0.604 0.917 0.667 CB 1.542 13 residues pruned to eliminate duplicates Z: 6 2.137 1.538 1.120 0.729 0.800 0.800 CB 0.298 Z: 8 17.111 2.014 0.777 0.871 1.000 0.714 CA 1.318 8 residues pruned to eliminate duplicates Z: 10 16.296 1.958 0.675 0.845 0.778 0.667 CB 1.584 11 residues pruned to eliminate duplicates Z: 22 18.611 2.092 0.336 0.642 0.905 0.619 CB 1.406 22 residues pruned to eliminate duplicates Z: 6 5.859 1.267 0.648 0.838 1.000 1.000 N 0.938 Z: 11 5.311 1.426 0.586 0.468 0.700 0.600 CB 1.097 11 residues pruned to eliminate duplicates Z: 17 15.275 2.142 0.230 0.502 0.938 0.625 CB 1.544 17 residues pruned to eliminate duplicates Z: 9 11.759 1.934 0.327 0.531 1.000 0.750 N 1.571 7 residues pruned to eliminate duplicates Z: 20 19.381 2.003 0.354 0.571 1.000 0.526 CB 1.530 20 residues pruned to eliminate duplicates Z: 10 20.187 2.235 0.415 0.771 1.000 0.667 CB 1.674 10 residues pruned to eliminate duplicates Z: 6 2.941 1.461 0.113 0.458 0.800 0.800 CA 1.056 Z: 12 5.501 1.554 0.402 0.303 0.818 0.455 O 1.159 Z: 21 23.751 2.139 0.508 0.631 0.950 0.750 CB 1.532 21 residues pruned to eliminate duplicates Z: 6 2.976 1.293 0.463 0.354 0.800 0.800 CB 1.029 Z: 6 6.964 1.618 0.489 0.691 1.000 0.600 N 1.086 6 residues pruned to eliminate duplicates Z: 8 16.649 2.002 0.638 0.883 1.000 0.571 CA 1.387 8 residues pruned to eliminate duplicates Z: 8 3.507 1.586 -0.028 0.326 0.857 0.429 CB 1.214 Z: 6 4.244 1.318 0.790 0.300 1.000 0.800 CB 1.006 Z: 11 3.528 1.389 0.222 0.419 0.900 0.500 CB 0.795 Z: 9 2.750 1.505 0.619 0.062 0.750 0.375 CB 0.946 Z: 6 3.049 1.711 0.706 0.274 0.600 0.200 CB 1.005 Z: 7 3.719 1.222 0.484 0.724 1.000 0.667 CB 0.684 Z: 6 3.346 1.459 0.183 0.483 0.800 0.400 CA 1.102 Z: 6 2.875 1.419 0.109 0.418 0.800 0.600 N 1.113 6 residues pruned to eliminate duplicates 6 1.907 1.174 1.092 0.577 0.800 0.400 N 0.403 ? Z: 13 9.999 1.583 0.520 0.454 0.917 0.750 N 1.373 9 residues pruned to eliminate duplicates Z: 6 4.185 1.875 0.131 0.390 0.800 0.600 CB 1.239 Z: 10 9.114 1.965 0.458 0.341 0.889 0.222 N 1.419 Z: 8 2.027 1.488 -0.045 0.369 0.714 0.286 CB 0.868 4 residues pruned to eliminate duplicates Z: 9 15.378 1.914 0.454 0.853 1.000 0.750 CA 1.444 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 10.651 1.709 0.268 0.533 1.000 0.533 CB 1.228 13 residues pruned to eliminate duplicates Z: 6 4.872 1.567 0.548 0.510 1.000 0.600 CA 0.890 6 residues pruned to eliminate duplicates 6 1.901 1.429 0.103 0.309 0.600 0.400 N 1.112 ? Z: 6 5.369 1.847 1.240 0.710 0.600 0.200 CA 0.800 6 residues pruned to eliminate duplicates Z: 9 9.250 1.811 0.666 0.587 0.875 0.250 CB 1.140 9 residues pruned to eliminate duplicates Z: 7 14.757 1.975 0.689 0.827 1.000 0.667 CA 1.361 8 residues pruned to eliminate duplicates Z: 8 13.533 1.879 0.506 0.741 1.000 0.571 CA 1.456 8 residues pruned to eliminate duplicates Z: 11 14.097 1.913 0.455 0.818 0.900 0.600 CB 1.350 11 residues pruned to eliminate duplicates Z: 9 8.565 2.035 0.126 0.756 0.750 0.625 CA 1.403 9 residues pruned to eliminate duplicates Z: 11 15.516 1.922 0.452 0.803 0.900 0.800 N 1.500 11 residues pruned to eliminate duplicates Z: 11 14.315 1.902 0.550 0.814 0.900 0.800 CB 1.299 11 residues pruned to eliminate duplicates Z: 9 22.804 2.134 0.934 0.866 0.875 0.500 CB 1.634 9 residues pruned to eliminate duplicates Z: 11 19.119 1.869 1.080 0.811 0.900 0.500 CB 1.317 11 residues pruned to eliminate duplicates Z: 13 15.774 1.702 0.727 0.768 0.917 0.583 CB 1.333 13 residues pruned to eliminate duplicates Z: 10 15.629 2.074 0.497 0.639 0.889 0.778 CB 1.658 10 residues pruned to eliminate duplicates Z: 10 10.849 1.969 0.301 0.705 0.889 0.889 CB 1.318 10 residues pruned to eliminate duplicates Z: 10 15.991 1.902 0.618 0.654 1.000 0.889 CB 1.502 10 residues pruned to eliminate duplicates Z: 10 16.763 1.973 0.704 0.717 0.889 0.556 N 1.536 10 residues pruned to eliminate duplicates Z: 10 16.390 2.011 0.653 0.710 0.889 0.667 CB 1.528 10 residues pruned to eliminate duplicates Z: 10 17.141 1.955 0.750 0.797 0.889 0.667 CB 1.449 10 residues pruned to eliminate duplicates Z: 14 13.530 1.845 0.570 0.452 0.846 0.462 CB 1.609 15 residues pruned to eliminate duplicates Z: 6 2.565 1.607 0.402 0.312 0.800 0.600 CA 0.784 6 residues pruned to eliminate duplicates Z: 12 11.913 1.969 0.208 0.494 0.909 0.364 O 1.670 12 residues pruned to eliminate duplicates Z: 12 9.967 1.883 0.374 0.544 0.818 0.455 CB 1.360 12 residues pruned to eliminate duplicates Z: 10 11.662 1.985 0.403 0.478 0.889 0.556 CB 1.606 10 residues pruned to eliminate duplicates Z: 14 11.371 1.956 0.383 0.396 0.769 0.385 CB 1.691 14 residues pruned to eliminate duplicates Z: 9 13.268 2.043 0.338 0.513 1.000 0.375 N 1.694 9 residues pruned to eliminate duplicates Z: 15 13.969 1.901 0.296 0.473 1.000 0.357 CB 1.558 14 residues pruned to eliminate duplicates Z: 6 4.060 1.535 0.683 0.494 1.000 0.800 CA 0.707 6 residues pruned to eliminate duplicates Z: 10 8.783 1.968 0.272 0.506 0.778 0.667 N 1.495 10 residues pruned to eliminate duplicates Z: 8 9.500 2.014 0.351 0.521 0.857 0.714 N 1.507 8 residues pruned to eliminate duplicates Z: 10 11.211 1.926 0.442 0.639 0.889 0.778 N 1.329 10 residues pruned to eliminate duplicates Z: 10 7.508 1.913 0.131 0.510 0.778 0.667 CA 1.473 10 residues pruned to eliminate duplicates Z: 9 11.154 1.939 0.232 0.634 0.875 0.500 N 1.663 9 residues pruned to eliminate duplicates 6 0.741 1.248 -0.203 0.591 0.800 0.800 CB 0.382 ? Z: 15 15.201 2.087 0.678 0.429 0.857 0.429 CB 1.457 15 residues pruned to eliminate duplicates Z: 14 22.874 2.245 0.719 0.457 1.000 0.538 CB 1.718 14 residues pruned to eliminate duplicates Z: 13 16.843 1.943 0.559 0.712 0.917 0.583 CA 1.445 12 residues pruned to eliminate duplicates Z: 9 15.169 2.010 0.696 0.854 1.000 0.500 CA 1.162 9 residues pruned to eliminate duplicates Z: 14 20.380 2.216 0.698 0.552 0.923 0.538 CA 1.547 14 residues pruned to eliminate duplicates Z: 15 18.584 2.181 0.506 0.532 0.929 0.643 CA 1.579 15 residues pruned to eliminate duplicates Z: 15 18.393 2.088 0.619 0.541 0.929 0.714 CA 1.504 15 residues pruned to eliminate duplicates Z: 15 16.828 2.064 0.776 0.443 0.857 0.500 CB 1.518 15 residues pruned to eliminate duplicates Z: 14 19.211 2.243 0.642 0.510 0.923 0.538 CA 1.552 14 residues pruned to eliminate duplicates Z: 9 12.789 2.190 0.773 0.642 0.875 0.375 CB 1.165 9 residues pruned to eliminate duplicates Z: 14 15.580 2.190 0.679 0.517 0.692 0.462 CB 1.670 14 residues pruned to eliminate duplicates Z: 10 10.306 1.988 0.343 0.528 0.889 0.778 N 1.407 10 residues pruned to eliminate duplicates Z: 11 11.441 1.962 0.472 0.564 0.900 0.800 CA 1.308 10 residues pruned to eliminate duplicates Z: 6 4.016 1.865 0.251 0.326 0.800 0.600 CA 1.166 Z: 9 9.029 2.022 0.295 0.487 0.875 0.500 N 1.412 15 residues pruned to eliminate duplicates Z: 10 9.102 1.967 0.167 0.557 0.889 0.556 CA 1.406 10 residues pruned to eliminate duplicates Z: 9 8.771 1.823 0.179 0.682 0.875 0.500 CA 1.395 9 residues pruned to eliminate duplicates Z: 8 10.277 1.894 -0.012 0.871 1.000 0.857 CA 1.514 8 residues pruned to eliminate duplicates Z: 7 8.359 1.850 0.191 0.783 0.833 0.667 CA 1.449 7 residues pruned to eliminate duplicates Z: 10 6.754 1.669 0.081 0.634 0.778 0.556 N 1.415 10 residues pruned to eliminate duplicates Z: 9 8.053 1.744 0.305 0.536 1.000 0.625 CA 1.207 8 residues pruned to eliminate duplicates Z: 7 11.988 1.979 0.274 0.833 1.000 1.000 CA 1.456 7 residues pruned to eliminate duplicates Z: 6 3.237 1.642 0.402 0.386 0.800 0.400 CA 0.887 Z: 7 2.383 1.354 0.129 0.370 0.833 0.667 CB 0.878 7 residues pruned to eliminate duplicates Z: 24 27.095 2.001 0.458 0.670 1.000 0.739 CB 1.656 24 residues pruned to eliminate duplicates Z: 20 25.711 2.155 0.471 0.737 0.947 0.632 CB 1.587 20 residues pruned to eliminate duplicates Z: 22 26.724 2.072 0.486 0.639 1.000 0.619 CB 1.663 22 residues pruned to eliminate duplicates Z: 21 24.810 2.165 0.391 0.684 0.900 0.750 CB 1.729 21 residues pruned to eliminate duplicates Z: 22 21.446 2.091 0.398 0.603 0.905 0.667 CB 1.603 22 residues pruned to eliminate duplicates Z: 23 21.783 2.057 0.483 0.561 0.864 0.636 CB 1.662 23 residues pruned to eliminate duplicates Z: 20 31.533 2.184 0.682 0.731 0.947 0.789 CB 1.688 30 residues pruned to eliminate duplicates Z: 13 23.227 2.209 0.477 0.713 0.917 0.667 CB 1.848 13 residues pruned to eliminate duplicates Z: 18 24.828 2.183 0.501 0.636 0.941 0.706 CB 1.718 18 residues pruned to eliminate duplicates Z: 19 28.545 2.207 0.587 0.708 0.944 0.667 CB 1.684 19 residues pruned to eliminate duplicates Z: 25 17.372 1.954 0.462 0.531 0.875 0.458 CB 1.376 25 residues pruned to eliminate duplicates Z: 22 19.942 2.125 0.205 0.644 0.905 0.524 CB 1.642 22 residues pruned to eliminate duplicates Z: 21 22.138 2.112 0.204 0.630 1.000 0.800 CB 1.722 21 residues pruned to eliminate duplicates Z: 21 22.276 2.131 0.253 0.694 0.950 0.750 CB 1.644 21 residues pruned to eliminate duplicates Z: 23 22.381 2.056 0.344 0.598 0.955 0.727 CB 1.647 23 residues pruned to eliminate duplicates Z: 22 21.451 2.102 0.242 0.625 0.952 0.619 CB 1.673 22 residues pruned to eliminate duplicates Z: 6 4.272 1.472 0.530 0.429 1.000 0.400 CB 0.913 4 residues pruned to eliminate duplicates Z: 6 4.208 1.500 0.038 0.439 1.000 0.800 CB 1.286 6 residues pruned to eliminate duplicates Z: 12 11.716 1.880 0.385 0.612 1.000 0.727 CB 1.219 13 residues pruned to eliminate duplicates Z: 6 3.469 1.398 0.117 0.473 1.000 0.400 CB 1.021 6 residues pruned to eliminate duplicates Z: 12 11.973 1.880 0.385 0.641 1.000 0.727 CB 1.216 12 residues pruned to eliminate duplicates Z: 9 17.700 2.023 0.975 0.771 1.000 0.500 CB 1.232 9 residues pruned to eliminate duplicates Z: 9 14.985 2.039 0.835 0.757 0.875 0.375 CB 1.288 9 residues pruned to eliminate duplicates Z: 10 11.484 1.837 0.485 0.683 0.889 0.444 CB 1.335 10 residues pruned to eliminate duplicates Z: 9 9.589 1.942 0.561 0.699 0.750 0.375 CB 1.243 9 residues pruned to eliminate duplicates Z: 10 14.710 1.854 0.641 0.831 1.000 0.556 CB 1.210 9 residues pruned to eliminate duplicates Z: 6 4.510 1.835 0.189 0.336 0.800 0.400 CA 1.382 11 residues pruned to eliminate duplicates 6 1.661 1.788 0.432 0.385 0.400 0.400 CB 0.819 ? Z: 6 3.750 1.819 0.500 0.271 0.800 0.200 CB 0.997 6 residues pruned to eliminate duplicates Z: 24 15.905 2.076 0.506 0.481 0.870 0.348 CB 1.243 37 residues pruned to eliminate duplicates Z: 15 11.370 1.915 0.392 0.416 0.857 0.643 CB 1.452 15 residues pruned to eliminate duplicates Z: 8 3.289 1.690 0.115 0.351 0.714 0.714 CA 1.085 Z: 6 5.255 1.830 0.263 0.405 1.000 0.600 CA 1.123 8 residues pruned to eliminate duplicates Z: 15 26.792 2.268 0.916 0.870 0.857 0.786 CB 1.403 15 residues pruned to eliminate duplicates Z: 14 31.214 2.299 0.836 0.841 1.000 0.846 CB 1.529 14 residues pruned to eliminate duplicates Z: 25 29.492 1.962 0.925 0.719 1.000 0.667 CB 1.308 25 residues pruned to eliminate duplicates Z: 18 27.494 2.078 0.920 0.765 1.000 0.706 CB 1.321 18 residues pruned to eliminate duplicates Z: 15 24.751 2.183 0.672 0.747 1.000 0.500 CB 1.453 15 residues pruned to eliminate duplicates Z: 22 26.125 2.008 0.802 0.724 0.905 0.619 CB 1.423 22 residues pruned to eliminate duplicates Z: 18 24.098 2.086 0.934 0.681 0.882 0.647 CB 1.391 18 residues pruned to eliminate duplicates Z: 13 15.135 2.196 0.666 0.572 0.750 0.417 CB 1.486 13 residues pruned to eliminate duplicates Z: 12 16.956 2.302 0.668 0.608 0.727 0.455 CB 1.651 12 residues pruned to eliminate duplicates Z: 19 25.707 1.997 1.003 0.712 0.889 0.611 CB 1.406 19 residues pruned to eliminate duplicates Z: 16 37.454 2.204 1.169 0.861 1.000 0.600 CB 1.486 16 residues pruned to eliminate duplicates Z: 13 29.634 2.073 1.268 0.788 1.000 0.667 CB 1.413 13 residues pruned to eliminate duplicates Z: 18 32.117 2.082 1.014 0.850 1.000 0.647 CB 1.376 18 residues pruned to eliminate duplicates Z: 11 23.722 2.165 0.970 0.829 1.000 0.800 CA 1.323 11 residues pruned to eliminate duplicates Z: 19 11.252 1.897 0.236 0.511 0.833 0.611 CB 1.341 20 residues pruned to eliminate duplicates Z: 6 2.397 1.660 0.299 0.322 0.600 0.400 CA 1.009 6 residues pruned to eliminate duplicates Z: 9 8.792 2.037 -0.042 0.674 1.000 0.875 CA 1.358 9 residues pruned to eliminate duplicates Z: 8 10.020 2.136 0.066 0.735 0.857 0.714 CA 1.572 8 residues pruned to eliminate duplicates Z: 8 14.648 2.140 0.311 0.717 1.000 0.857 CA 1.622 9 residues pruned to eliminate duplicates Z: 10 21.380 2.055 0.604 0.891 1.000 0.667 CB 1.554 10 residues pruned to eliminate duplicates Z: 9 15.310 2.145 0.408 0.897 0.875 0.625 CB 1.467 9 residues pruned to eliminate duplicates Z: 11 13.291 2.079 0.148 0.735 1.000 0.600 CB 1.427 9 residues pruned to eliminate duplicates Z: 10 12.990 2.013 0.226 0.853 1.000 0.889 CB 1.297 10 residues pruned to eliminate duplicates Z: 10 11.594 2.039 0.220 0.808 0.778 0.667 CB 1.528 10 residues pruned to eliminate duplicates Z: 10 15.981 2.008 0.400 0.894 1.000 0.778 CB 1.360 10 residues pruned to eliminate duplicates Z: 9 15.357 2.084 0.425 0.872 0.875 0.625 CB 1.523 9 residues pruned to eliminate duplicates Z: 12 10.291 1.935 0.341 0.744 0.818 0.545 CB 1.176 12 residues pruned to eliminate duplicates Z: 11 13.208 1.997 0.448 0.822 0.900 0.600 CB 1.214 11 residues pruned to eliminate duplicates Z: 11 16.887 2.026 0.514 0.817 1.000 0.800 CB 1.322 11 residues pruned to eliminate duplicates 220 residues left after pruning, divided into chains as follows: A: 15 B: 11 C: 13 D: 6 E: 10 F: 16 G: 7 H: 10 I: 15 J: 13 K: 10 L: 9 M: 46 N: 12 O: 10 P: 6 Q: 11 CC for partial structure against native data = 17.74 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.470, Connect. = 0.657 for dens.mod. cycle 1 = 0.300, Contrast = 0.536, Connect. = 0.681 for dens.mod. cycle 2 = 0.300, Contrast = 0.589, Connect. = 0.718 for dens.mod. cycle 3 = 0.300, Contrast = 0.581, Connect. = 0.723 for dens.mod. cycle 4 = 0.300, Contrast = 0.576, Connect. = 0.727 for dens.mod. cycle 5 = 0.300, Contrast = 0.574, Connect. = 0.730 for dens.mod. cycle 6 = 0.300, Contrast = 0.572, Connect. = 0.733 for dens.mod. cycle 7 = 0.300, Contrast = 0.571, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.569, Connect. = 0.738 for dens.mod. cycle 9 = 0.300, Contrast = 0.568, Connect. = 0.740 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2625 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 517 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 26.154 2.084 0.814 0.847 1.000 0.765 CB 1.246 B: 11 22.415 2.232 0.460 0.888 1.000 0.800 CB 1.568 C: 10 35.599 2.345 0.913 0.904 1.000 0.889 CB 1.883 11 residues pruned to eliminate duplicates D: 10 31.995 2.288 0.915 0.893 1.000 0.667 CB 1.748 10 residues pruned to eliminate duplicates E: 10 12.987 1.801 0.807 0.790 0.889 0.556 CA 1.160 F: 15 31.609 2.255 0.910 0.891 1.000 0.786 CB 1.410 16 residues pruned to eliminate duplicates G: 10 16.181 2.155 0.591 0.562 1.000 0.778 CA 1.480 H: 14 17.751 2.133 0.271 0.563 0.923 0.462 N 1.850 I: 11 25.483 2.251 0.520 0.875 1.000 0.900 CA 1.713 11 residues pruned to eliminate duplicates J: 10 20.663 2.091 0.900 0.767 0.889 0.667 CA 1.540 10 residues pruned to eliminate duplicates K: 9 15.702 2.338 0.402 0.799 0.875 0.625 CB 1.490 9 residues pruned to eliminate duplicates L: 12 10.968 1.982 0.353 0.519 0.909 0.727 CA 1.331 12 residues pruned to eliminate duplicates M: 10 22.870 2.258 0.566 0.854 1.000 0.556 CB 1.592 10 residues pruned to eliminate duplicates N: 10 17.931 2.224 0.091 0.830 1.000 0.889 CB 1.851 O: 13 12.335 1.999 0.344 0.596 1.000 0.583 CB 1.210 P: 9 10.039 2.119 -0.131 0.778 0.875 0.750 CA 1.724 9 residues pruned to eliminate duplicates Q: 6 8.747 2.285 0.263 0.845 0.800 0.600 CB 1.260 R: 15 31.584 2.238 0.780 0.878 1.000 0.786 CB 1.537 17 residues pruned to eliminate duplicates S: 11 15.306 2.018 0.096 0.796 1.000 0.700 O 1.690 10 residues pruned to eliminate duplicates T: 12 10.974 1.933 0.272 0.467 1.000 0.636 CA 1.393 12 residues pruned to eliminate duplicates U: 15 14.791 2.117 0.370 0.827 0.857 0.500 CB 1.197 15 residues pruned to eliminate duplicates V: 10 11.418 1.922 0.171 0.871 1.000 1.000 CB 1.233 6 residues pruned to eliminate duplicates W: 6 9.560 2.189 0.606 0.854 0.800 0.800 CB 1.123 X: 10 21.452 2.025 0.916 0.850 1.000 0.778 CA 1.365 Y: 10 17.634 2.209 0.101 0.823 1.000 0.667 CA 1.827 11 residues pruned to eliminate duplicates Z: 11 26.407 2.268 0.540 0.861 1.000 0.900 CB 1.758 11 residues pruned to eliminate duplicates Z: 9 14.074 1.858 0.758 0.784 0.875 0.875 CA 1.356 9 residues pruned to eliminate duplicates Z: 10 13.039 2.049 0.383 0.614 0.889 0.667 CA 1.549 10 residues pruned to eliminate duplicates Z: 12 9.386 1.878 0.382 0.359 0.909 0.455 CB 1.396 12 residues pruned to eliminate duplicates Z: 13 16.450 1.810 0.703 0.802 0.917 0.667 CA 1.291 11 residues pruned to eliminate duplicates Z: 9 20.124 2.103 0.630 0.881 0.875 0.750 CB 1.717 8 residues pruned to eliminate duplicates Z: 8 12.697 2.165 0.303 0.759 1.000 0.857 CA 1.351 8 residues pruned to eliminate duplicates Z: 20 22.570 2.180 0.508 0.617 0.842 0.632 CB 1.674 19 residues pruned to eliminate duplicates Z: 8 15.462 2.149 0.537 0.879 1.000 0.714 CB 1.284 9 residues pruned to eliminate duplicates Z: 9 11.769 1.829 0.739 0.787 1.000 0.625 CB 1.016 7 residues pruned to eliminate duplicates Z: 9 16.457 2.184 0.707 0.815 0.750 0.500 CB 1.582 9 residues pruned to eliminate duplicates Z: 8 6.901 1.747 0.140 0.801 1.000 0.857 O 1.006 8 residues pruned to eliminate duplicates Z: 15 24.469 2.210 0.481 0.908 1.000 0.714 CB 1.420 15 residues pruned to eliminate duplicates Z: 11 24.938 2.252 0.470 0.846 1.000 0.500 CB 1.770 11 residues pruned to eliminate duplicates Z: 10 4.949 1.843 0.007 0.411 0.778 0.444 CB 1.256 Z: 12 10.942 1.957 0.259 0.477 0.818 0.545 N 1.674 10 residues pruned to eliminate duplicates Z: 10 32.410 2.257 0.855 0.907 1.000 0.778 CA 1.834 11 residues pruned to eliminate duplicates Z: 6 15.762 2.237 0.904 0.831 1.000 0.600 CA 1.243 6 residues pruned to eliminate duplicates Z: 8 19.214 2.518 0.439 0.788 0.857 0.143 CA 1.815 8 residues pruned to eliminate duplicates Z: 9 14.695 2.046 0.518 0.845 0.875 0.875 CA 1.422 9 residues pruned to eliminate duplicates Z: 8 15.395 2.002 0.521 0.856 1.000 0.714 CB 1.409 8 residues pruned to eliminate duplicates Z: 10 15.337 1.919 0.527 0.804 1.000 0.889 CA 1.338 10 residues pruned to eliminate duplicates Z: 11 20.205 1.952 0.550 0.803 1.000 0.800 CB 1.621 11 residues pruned to eliminate duplicates Z: 7 6.182 1.680 0.544 0.539 0.833 0.667 N 1.124 Z: 12 7.443 1.657 0.593 0.467 0.727 0.636 CB 1.208 Z: 20 29.814 2.205 0.667 0.718 0.947 0.789 CB 1.613 10 residues pruned to eliminate duplicates Z: 11 18.650 1.945 0.493 0.852 1.000 0.700 CA 1.503 Z: 6 9.007 1.913 0.210 0.837 1.000 1.000 CB 1.301 Z: 10 11.445 2.051 0.494 0.530 0.889 0.667 CB 1.360 11 residues pruned to eliminate duplicates Z: 8 19.819 2.103 0.764 0.849 1.000 0.714 CA 1.497 8 residues pruned to eliminate duplicates Z: 17 32.545 2.078 0.917 0.867 1.000 0.688 CB 1.494 16 residues pruned to eliminate duplicates Z: 11 5.653 1.904 0.019 0.574 0.900 0.800 CB 0.953 Z: 12 9.647 2.091 0.376 0.537 1.000 0.636 CB 0.975 12 residues pruned to eliminate duplicates Z: 9 10.744 1.862 0.741 0.837 1.000 0.875 CB 0.877 9 residues pruned to eliminate duplicates Z: 16 31.384 2.159 0.835 0.884 1.000 0.800 CB 1.478 16 residues pruned to eliminate duplicates Z: 6 5.250 1.763 0.501 0.821 0.800 0.600 CB 0.839 Z: 11 8.198 1.637 0.201 0.523 1.000 0.800 CB 1.290 Z: 10 17.882 1.972 0.583 0.862 1.000 0.889 CA 1.402 10 residues pruned to eliminate duplicates Z: 15 10.082 1.892 0.352 0.413 0.857 0.500 CB 1.345 15 residues pruned to eliminate duplicates Z: 9 16.858 2.133 0.692 0.894 0.875 0.375 CB 1.353 8 residues pruned to eliminate duplicates Z: 8 11.915 2.005 0.457 0.833 0.857 0.857 CB 1.349 Z: 10 17.702 2.136 0.494 0.831 0.889 0.778 CB 1.563 10 residues pruned to eliminate duplicates Z: 12 12.316 2.030 0.442 0.669 1.000 0.727 CB 1.086 12 residues pruned to eliminate duplicates Z: 9 15.209 2.192 0.124 0.852 1.000 0.875 CA 1.614 9 residues pruned to eliminate duplicates Z: 6 4.180 1.742 0.349 0.504 0.600 0.600 O 1.320 6 residues pruned to eliminate duplicates Z: 8 9.414 1.783 0.731 0.671 0.857 0.714 CB 1.149 Z: 6 3.897 1.772 -0.109 0.449 1.000 0.800 C 1.163 Z: 15 30.451 2.241 0.799 0.880 1.000 0.643 CB 1.463 15 residues pruned to eliminate duplicates Z: 12 14.886 2.133 0.410 0.632 1.000 0.636 CB 1.319 12 residues pruned to eliminate duplicates Z: 11 18.179 2.012 0.505 0.863 1.000 0.800 CB 1.393 11 residues pruned to eliminate duplicates Z: 14 19.037 2.186 0.443 0.599 0.923 0.615 CB 1.649 10 residues pruned to eliminate duplicates Z: 17 17.146 1.832 0.494 0.628 1.000 0.625 CA 1.389 11 residues pruned to eliminate duplicates Z: 7 8.506 1.857 0.244 0.674 1.000 0.667 CB 1.280 6 residues pruned to eliminate duplicates Z: 12 10.936 2.159 0.247 0.516 1.000 0.545 CB 1.206 12 residues pruned to eliminate duplicates Z: 6 4.187 1.809 -0.145 0.664 0.800 0.800 CB 1.301 5 residues pruned to eliminate duplicates Z: 8 20.928 2.313 0.416 0.842 1.000 0.714 CB 1.799 8 residues pruned to eliminate duplicates Z: 8 11.446 1.759 0.355 0.830 1.000 0.286 CA 1.365 6 residues pruned to eliminate duplicates Z: 7 8.769 2.040 0.056 0.629 1.000 0.500 C 1.471 Z: 9 10.825 1.939 0.663 0.679 0.750 0.500 CA 1.343 9 residues pruned to eliminate duplicates Z: 15 16.399 2.061 0.158 0.806 0.929 0.714 CA 1.514 15 residues pruned to eliminate duplicates Z: 6 6.512 1.720 0.081 0.740 1.000 0.800 CB 1.263 6 residues pruned to eliminate duplicates Z: 8 3.796 1.975 0.049 0.445 0.714 0.429 CB 1.025 8 residues pruned to eliminate duplicates Z: 9 9.037 1.763 0.306 0.625 1.000 0.625 CA 1.233 9 residues pruned to eliminate duplicates Z: 17 11.961 1.817 0.273 0.471 0.938 0.562 CB 1.420 17 residues pruned to eliminate duplicates Z: 6 5.725 1.662 0.329 0.842 0.800 0.600 CB 1.080 6 residues pruned to eliminate duplicates Z: 10 20.113 2.190 0.486 0.834 1.000 0.778 CB 1.544 10 residues pruned to eliminate duplicates Z: 10 6.623 1.753 0.310 0.411 0.889 0.444 O 1.187 10 residues pruned to eliminate duplicates Z: 9 15.821 2.121 0.554 0.777 0.875 0.625 CA 1.520 9 residues pruned to eliminate duplicates Z: 9 18.893 2.259 0.566 0.865 1.000 0.750 CA 1.383 9 residues pruned to eliminate duplicates Z: 10 17.700 2.091 0.423 0.847 1.000 0.667 CA 1.473 10 residues pruned to eliminate duplicates Z: 6 11.354 1.929 0.300 0.782 1.000 0.800 CA 1.580 Z: 8 7.276 1.906 -0.111 0.869 1.000 0.857 CA 1.186 8 residues pruned to eliminate duplicates Z: 6 2.575 1.791 0.292 0.298 0.600 0.400 N 1.040 Z: 7 2.904 1.652 0.082 0.546 0.667 0.500 CB 0.951 7 residues pruned to eliminate duplicates Z: 12 10.286 2.129 0.290 0.589 1.000 0.636 CB 1.037 12 residues pruned to eliminate duplicates Z: 9 16.583 2.011 0.608 0.854 1.000 0.625 CA 1.339 8 residues pruned to eliminate duplicates Z: 7 6.245 1.788 0.096 0.517 1.000 0.500 CA 1.280 7 residues pruned to eliminate duplicates Z: 6 6.015 1.573 0.089 0.851 1.000 0.800 CB 1.163 Z: 20 32.594 2.281 0.758 0.683 0.947 0.842 CB 1.663 20 residues pruned to eliminate duplicates Z: 9 5.627 1.753 0.198 0.668 0.750 0.625 CB 1.081 9 residues pruned to eliminate duplicates Z: 9 7.911 1.983 0.029 0.761 0.750 0.375 CB 1.449 9 residues pruned to eliminate duplicates Z: 6 3.685 1.877 -0.030 0.464 0.800 0.600 CA 1.173 13 residues pruned to eliminate duplicates Z: 11 6.835 1.631 0.190 0.580 0.800 0.600 CB 1.289 10 residues pruned to eliminate duplicates Z: 10 11.125 1.828 0.449 0.763 1.000 0.778 CB 1.108 10 residues pruned to eliminate duplicates Z: 8 16.824 2.086 0.423 0.863 1.000 1.000 CB 1.571 8 residues pruned to eliminate duplicates Z: 12 15.628 2.235 0.425 0.579 0.909 0.636 CB 1.508 12 residues pruned to eliminate duplicates Z: 12 6.836 1.715 0.183 0.418 0.909 0.455 CB 1.217 Z: 7 9.407 2.024 0.266 0.528 0.833 0.667 CB 1.749 7 residues pruned to eliminate duplicates Z: 9 7.929 1.807 0.160 0.474 0.875 0.625 CB 1.569 10 residues pruned to eliminate duplicates Z: 19 25.700 2.167 0.674 0.566 0.944 0.667 CB 1.659 19 residues pruned to eliminate duplicates Z: 6 8.018 1.819 0.340 0.863 1.000 0.800 CA 1.080 4 residues pruned to eliminate duplicates Z: 6 11.536 1.871 0.407 0.864 1.000 1.000 CA 1.437 6 residues pruned to eliminate duplicates Z: 9 17.478 2.144 0.747 0.888 1.000 1.000 CA 1.188 9 residues pruned to eliminate duplicates Z: 8 6.424 1.869 0.156 0.433 0.857 0.571 N 1.404 Z: 11 15.781 1.985 0.440 0.861 1.000 0.800 CB 1.283 11 residues pruned to eliminate duplicates Z: 7 4.941 1.355 0.536 0.685 0.833 0.833 N 0.982 7 residues pruned to eliminate duplicates Z: 8 2.542 1.517 -0.215 0.784 0.714 0.714 CB 0.880 8 residues pruned to eliminate duplicates Z: 9 21.387 2.167 0.672 0.776 1.000 0.500 CA 1.636 11 residues pruned to eliminate duplicates Z: 11 7.282 1.757 0.688 0.371 0.700 0.500 CB 1.273 8 residues pruned to eliminate duplicates Z: 9 10.818 1.693 0.388 0.826 1.000 0.750 CA 1.227 9 residues pruned to eliminate duplicates Z: 8 13.510 2.074 0.425 0.859 1.000 0.857 CA 1.272 8 residues pruned to eliminate duplicates Z: 7 4.483 1.420 0.606 0.520 0.833 0.667 N 0.945 Z: 10 6.775 1.809 0.176 0.448 0.778 0.444 CB 1.439 10 residues pruned to eliminate duplicates Z: 9 14.395 1.790 0.914 0.741 1.000 0.875 CB 1.197 13 residues pruned to eliminate duplicates Z: 10 7.323 1.687 0.347 0.764 0.778 0.444 CA 1.093 9 residues pruned to eliminate duplicates Z: 10 16.564 2.081 0.489 0.846 1.000 0.444 CB 1.324 10 residues pruned to eliminate duplicates Z: 6 4.311 1.841 -0.068 0.593 1.000 0.600 CA 1.028 Z: 8 4.974 1.954 0.035 0.329 0.857 0.286 CB 1.308 8 residues pruned to eliminate duplicates Z: 7 3.251 1.924 -0.215 0.241 1.000 0.500 CA 1.186 5 residues pruned to eliminate duplicates Z: 7 5.727 1.523 0.817 0.399 0.833 0.500 CB 1.127 Z: 10 27.915 2.329 0.668 0.884 1.000 0.778 CB 1.732 10 residues pruned to eliminate duplicates Z: 10 12.785 2.064 0.532 0.823 0.889 0.778 CA 1.146 10 residues pruned to eliminate duplicates Z: 9 6.993 1.568 0.443 0.548 0.875 0.375 N 1.192 7 residues pruned to eliminate duplicates Z: 11 7.335 2.087 0.241 0.563 0.900 0.600 CB 0.936 11 residues pruned to eliminate duplicates Z: 8 2.893 1.371 0.289 0.261 0.857 0.571 CB 0.948 Z: 20 31.666 2.208 0.823 0.694 0.947 0.684 CB 1.595 28 residues pruned to eliminate duplicates Z: 7 6.740 1.502 0.499 0.622 1.000 0.833 O 1.089 Z: 12 19.893 1.976 0.751 0.783 0.909 0.727 CB 1.486 12 residues pruned to eliminate duplicates Z: 10 17.883 1.939 0.718 0.877 1.000 0.778 CB 1.300 9 residues pruned to eliminate duplicates Z: 9 15.371 2.217 0.248 0.620 1.000 0.750 CA 1.754 11 residues pruned to eliminate duplicates Z: 17 17.565 1.921 0.598 0.569 1.000 0.688 CA 1.338 17 residues pruned to eliminate duplicates Z: 6 3.671 1.641 -0.139 0.507 1.000 0.400 N 1.154 Z: 8 5.943 1.876 -0.115 0.595 1.000 0.571 CB 1.236 Z: 6 9.166 1.928 0.394 0.594 1.000 1.000 CA 1.395 7 1.658 1.251 0.019 0.249 0.667 0.500 N 1.063 ? Z: 8 3.589 1.733 0.324 0.427 0.714 0.143 CB 0.893 8 residues pruned to eliminate duplicates Z: 10 21.928 2.297 0.242 0.843 1.000 0.889 CB 1.908 10 residues pruned to eliminate duplicates Z: 11 9.466 1.647 0.256 0.818 0.900 0.700 CB 1.220 11 residues pruned to eliminate duplicates Z: 7 4.886 1.679 -0.074 0.695 1.000 0.833 CB 1.073 Z: 7 9.689 1.693 0.740 0.644 1.000 0.833 CB 1.174 7 residues pruned to eliminate duplicates Z: 9 19.876 2.150 0.556 0.913 1.000 0.375 CA 1.487 9 residues pruned to eliminate duplicates Z: 10 7.622 1.835 0.267 0.594 0.778 0.444 CB 1.283 8 residues pruned to eliminate duplicates Z: 11 6.098 1.847 0.028 0.615 0.900 0.800 CB 1.012 11 residues pruned to eliminate duplicates Z: 10 9.368 1.934 0.296 0.561 0.889 0.778 CB 1.321 Z: 8 14.449 1.997 0.670 0.827 1.000 1.000 CB 1.234 8 residues pruned to eliminate duplicates Z: 13 30.043 2.266 1.125 0.912 1.000 0.833 CB 1.275 13 residues pruned to eliminate duplicates Z: 6 3.200 1.568 0.184 0.338 1.000 0.600 CB 0.920 Z: 9 13.536 1.851 0.731 0.852 0.875 0.625 CA 1.262 9 residues pruned to eliminate duplicates Z: 12 4.869 1.517 0.363 0.357 0.727 0.455 CB 1.138 Z: 10 15.326 2.058 0.776 0.805 0.889 0.667 CA 1.205 10 residues pruned to eliminate duplicates Z: 20 32.344 2.179 0.712 0.708 0.947 0.737 CB 1.738 20 residues pruned to eliminate duplicates Z: 8 4.611 1.829 0.171 0.397 0.857 0.571 CB 1.058 Z: 17 13.212 1.830 0.739 0.537 0.875 0.750 CA 1.143 16 residues pruned to eliminate duplicates 6 1.120 1.194 0.241 0.142 0.600 0.400 N 0.878 ? Z: 7 3.114 1.541 0.581 0.446 0.667 0.333 CB 0.827 5 residues pruned to eliminate duplicates Z: 7 5.544 1.594 0.268 0.495 0.833 0.667 N 1.350 Z: 8 3.875 1.620 -0.132 0.546 0.857 0.571 CB 1.162 Z: 14 3.809 1.495 0.431 0.147 0.692 0.385 N 1.103 Z: 7 5.164 1.475 0.059 0.801 1.000 0.667 CA 1.037 7 residues pruned to eliminate duplicates Z: 7 3.985 1.386 0.459 0.869 1.000 0.833 CB 0.588 Z: 7 4.791 1.839 0.474 0.364 0.667 0.500 CB 1.253 7 residues pruned to eliminate duplicates Z: 8 3.976 1.286 0.369 0.836 0.857 0.857 CA 0.745 Z: 8 5.367 1.702 0.140 0.681 0.857 0.857 CB 1.033 8 residues pruned to eliminate duplicates Z: 10 3.041 1.513 0.054 0.522 0.778 0.556 CB 0.800 Z: 8 9.520 1.889 0.336 0.787 0.857 0.571 CA 1.293 8 residues pruned to eliminate duplicates Z: 14 16.252 2.093 0.616 0.529 0.769 0.462 CB 1.684 13 residues pruned to eliminate duplicates Z: 8 7.799 1.838 0.718 0.760 0.571 0.429 CB 1.297 8 residues pruned to eliminate duplicates Z: 19 37.318 2.267 0.849 0.725 1.000 0.833 CB 1.713 21 residues pruned to eliminate duplicates Z: 10 2.939 1.397 0.633 0.274 0.556 0.222 CB 0.999 Z: 15 7.524 1.787 0.328 0.500 0.857 0.643 CB 0.989 21 residues pruned to eliminate duplicates Z: 9 6.469 1.646 0.227 0.575 0.750 0.500 CB 1.405 9 residues pruned to eliminate duplicates Z: 8 8.041 1.870 0.084 0.818 0.857 0.571 CA 1.327 8 residues pruned to eliminate duplicates Z: 8 6.307 2.100 0.029 0.463 0.857 0.571 CB 1.336 8 residues pruned to eliminate duplicates Z: 6 3.293 1.710 -0.378 0.811 1.000 0.800 CB 1.055 6 residues pruned to eliminate duplicates 7 1.447 1.178 0.232 0.383 0.667 0.500 N 0.691 ? Z: 11 14.350 1.908 0.417 0.663 1.000 0.800 N 1.442 9 residues pruned to eliminate duplicates Z: 7 6.501 1.480 0.563 0.650 1.000 0.667 CB 0.998 Z: 6 2.001 1.019 0.189 0.479 1.000 0.600 O 0.754 4 residues pruned to eliminate duplicates Z: 6 4.360 1.121 0.365 0.840 1.000 0.800 CB 0.950 6 residues pruned to eliminate duplicates Z: 8 9.433 1.725 0.482 0.809 0.714 0.571 CB 1.492 8 residues pruned to eliminate duplicates Z: 17 25.898 2.091 0.545 0.884 0.938 0.875 CA 1.545 17 residues pruned to eliminate duplicates Z: 6 3.337 1.823 0.473 0.100 0.600 0.200 CB 1.544 Z: 9 8.084 1.739 0.377 0.604 1.000 0.875 N 1.080 9 residues pruned to eliminate duplicates Z: 6 5.537 1.530 0.661 0.369 1.000 0.600 C 1.120 Z: 9 12.866 1.869 0.477 0.913 1.000 1.000 CA 1.166 9 residues pruned to eliminate duplicates Z: 6 12.226 2.152 0.491 0.852 1.000 1.000 CB 1.261 6 residues pruned to eliminate duplicates Z: 15 7.828 1.672 0.393 0.509 0.857 0.714 CB 1.038 15 residues pruned to eliminate duplicates Z: 6 3.895 1.307 0.856 0.591 0.800 0.800 CB 0.823 Z: 6 5.512 2.134 0.276 0.425 0.600 0.400 CB 1.631 Z: 11 11.466 1.869 0.274 0.615 0.900 0.700 CA 1.517 11 residues pruned to eliminate duplicates Z: 12 8.327 1.555 0.469 0.476 0.909 0.636 N 1.239 10 residues pruned to eliminate duplicates Z: 6 9.119 1.903 0.471 0.764 1.000 0.600 CB 1.153 Z: 9 7.919 1.674 0.064 0.833 1.000 0.875 N 1.179 9 residues pruned to eliminate duplicates Z: 6 2.788 1.428 0.204 0.441 0.800 0.400 N 0.963 Z: 10 15.244 2.111 0.014 0.823 1.000 0.778 CA 1.795 10 residues pruned to eliminate duplicates Z: 6 6.628 2.031 0.117 0.634 1.000 0.600 CA 1.152 6 residues pruned to eliminate duplicates Z: 12 5.996 1.574 0.764 0.248 0.818 0.545 CA 1.064 12 residues pruned to eliminate duplicates Z: 14 19.725 2.242 0.428 0.574 1.000 0.769 CA 1.591 14 residues pruned to eliminate duplicates Z: 8 7.595 1.665 0.476 0.706 0.857 0.286 CA 1.129 8 residues pruned to eliminate duplicates Z: 16 23.139 2.105 0.864 0.606 0.867 0.667 CB 1.589 16 residues pruned to eliminate duplicates Z: 7 2.890 1.283 -0.010 0.536 1.000 0.500 CB 0.896 Z: 10 7.185 1.871 0.049 0.565 1.000 0.778 CB 1.146 10 residues pruned to eliminate duplicates Z: 6 2.694 1.283 0.750 0.350 0.600 0.600 CB 1.052 Z: 7 5.716 1.756 0.583 0.410 0.833 0.833 CB 1.108 Z: 7 2.586 1.635 0.521 0.216 0.500 0.500 CB 1.186 Z: 7 3.337 1.510 0.320 0.540 0.667 0.500 CA 0.986 Z: 7 4.043 1.297 0.906 0.421 0.833 0.333 O 0.870 Z: 6 2.725 1.267 0.296 0.460 1.000 0.600 CB 0.773 Z: 10 13.396 1.804 0.581 0.778 0.889 0.556 CB 1.377 10 residues pruned to eliminate duplicates Z: 11 5.752 1.595 0.935 0.405 0.900 0.500 CB 0.724 19 residues pruned to eliminate duplicates Z: 11 7.997 2.021 -0.017 0.790 1.000 0.800 CB 0.987 12 residues pruned to eliminate duplicates Z: 17 12.943 1.813 0.534 0.569 0.812 0.500 CB 1.339 15 residues pruned to eliminate duplicates Z: 11 11.825 1.973 0.225 0.726 0.900 0.700 CB 1.402 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.785 1.788 0.102 0.503 0.800 0.600 CB 1.071 Z: 11 18.427 1.954 0.766 0.828 0.900 0.700 CA 1.412 12 residues pruned to eliminate duplicates Z: 12 16.563 1.846 0.515 0.828 1.000 0.727 CA 1.345 11 residues pruned to eliminate duplicates Z: 11 19.119 1.922 0.675 0.772 1.000 0.600 CA 1.477 11 residues pruned to eliminate duplicates Z: 9 24.936 2.208 0.857 0.847 1.000 0.500 CA 1.596 10 residues pruned to eliminate duplicates Z: 10 21.396 2.035 0.753 0.878 1.000 0.778 CA 1.450 10 residues pruned to eliminate duplicates Z: 10 24.848 2.062 1.014 0.841 1.000 0.556 CB 1.487 10 residues pruned to eliminate duplicates Z: 10 26.560 2.141 0.843 0.872 1.000 0.667 CA 1.636 10 residues pruned to eliminate duplicates Z: 11 20.960 1.996 0.920 0.769 1.000 0.500 CA 1.362 11 residues pruned to eliminate duplicates Z: 10 23.116 2.128 0.701 0.841 1.000 0.778 CB 1.588 10 residues pruned to eliminate duplicates Z: 6 3.037 1.415 0.370 0.311 0.800 0.200 C 1.079 6 residues pruned to eliminate duplicates Z: 9 8.696 1.879 0.323 0.443 0.875 0.625 CB 1.498 9 residues pruned to eliminate duplicates Z: 14 6.102 1.677 0.238 0.383 0.769 0.462 CB 1.200 13 residues pruned to eliminate duplicates Z: 6 6.204 1.693 0.454 0.465 0.800 0.600 CB 1.460 6 residues pruned to eliminate duplicates Z: 6 11.763 1.905 0.474 0.787 1.000 1.000 CA 1.456 6 residues pruned to eliminate duplicates Z: 6 11.886 1.946 0.342 0.806 1.000 1.000 CB 1.558 6 residues pruned to eliminate duplicates Z: 6 12.002 1.935 0.444 0.771 1.000 1.000 N 1.512 6 residues pruned to eliminate duplicates Z: 15 6.807 1.546 0.319 0.449 0.857 0.357 CB 1.097 9 residues pruned to eliminate duplicates Z: 8 13.608 2.149 0.273 0.751 1.000 0.571 CB 1.503 14 residues pruned to eliminate duplicates Z: 8 14.279 2.115 0.470 0.831 1.000 0.857 CB 1.304 8 residues pruned to eliminate duplicates Z: 9 12.723 2.016 0.566 0.645 0.875 0.500 CA 1.422 8 residues pruned to eliminate duplicates Z: 8 15.914 2.132 0.478 0.833 1.000 0.571 CA 1.432 8 residues pruned to eliminate duplicates Z: 10 6.863 1.817 0.607 0.676 0.667 0.333 CB 1.000 10 residues pruned to eliminate duplicates Z: 11 20.422 2.182 0.393 0.746 1.000 0.900 CA 1.705 11 residues pruned to eliminate duplicates Z: 11 19.787 2.180 0.327 0.748 1.000 0.800 CA 1.734 11 residues pruned to eliminate duplicates Z: 11 17.912 2.161 0.382 0.730 0.900 0.500 CB 1.712 11 residues pruned to eliminate duplicates Z: 12 16.319 2.007 0.475 0.658 0.909 0.727 CB 1.580 12 residues pruned to eliminate duplicates Z: 15 13.640 1.827 0.765 0.545 0.857 0.357 CB 1.261 15 residues pruned to eliminate duplicates Z: 11 19.913 2.149 0.409 0.733 1.000 0.700 CA 1.687 17 residues pruned to eliminate duplicates Z: 11 23.894 2.120 0.555 0.796 1.000 0.800 CB 1.768 12 residues pruned to eliminate duplicates Z: 11 22.479 2.089 0.522 0.820 1.000 0.800 CB 1.694 11 residues pruned to eliminate duplicates Z: 15 14.430 2.041 0.308 0.391 0.929 0.429 N 1.745 15 residues pruned to eliminate duplicates Z: 6 4.080 1.637 0.109 0.511 0.800 0.200 N 1.243 6 residues pruned to eliminate duplicates Z: 13 17.769 2.140 0.291 0.515 1.000 0.500 N 1.830 15 residues pruned to eliminate duplicates Z: 7 8.269 2.026 0.125 0.508 1.000 0.500 CB 1.470 7 residues pruned to eliminate duplicates Z: 13 15.474 2.176 0.193 0.428 1.000 0.417 N 1.854 13 residues pruned to eliminate duplicates Z: 14 18.010 2.151 0.234 0.533 1.000 0.538 CB 1.823 15 residues pruned to eliminate duplicates Z: 6 3.285 1.632 0.472 0.276 0.800 0.600 CA 0.985 Z: 12 17.847 2.229 0.707 0.639 0.818 0.364 CB 1.517 22 residues pruned to eliminate duplicates Z: 12 12.540 1.929 0.416 0.637 0.909 0.364 CA 1.339 12 residues pruned to eliminate duplicates Z: 18 15.667 2.246 0.328 0.479 0.824 0.471 CB 1.579 13 residues pruned to eliminate duplicates Z: 9 23.210 2.343 0.614 0.792 1.000 0.500 CB 1.678 9 residues pruned to eliminate duplicates Z: 17 20.775 2.300 0.585 0.457 0.938 0.688 CB 1.588 37 residues pruned to eliminate duplicates Z: 14 18.720 2.312 0.415 0.559 0.846 0.692 CA 1.772 Z: 10 17.209 2.118 0.575 0.833 0.889 0.778 CA 1.451 9 residues pruned to eliminate duplicates Z: 10 14.523 2.058 0.901 0.748 0.778 0.667 CB 1.274 10 residues pruned to eliminate duplicates Z: 14 19.129 2.176 0.416 0.615 0.923 0.538 CA 1.672 14 residues pruned to eliminate duplicates Z: 9 7.895 1.676 0.231 0.829 0.875 0.625 N 1.163 9 residues pruned to eliminate duplicates Z: 10 10.023 1.734 0.322 0.749 0.889 0.556 N 1.313 16 residues pruned to eliminate duplicates Z: 9 13.788 1.685 0.600 0.858 1.000 0.625 CA 1.331 9 residues pruned to eliminate duplicates Z: 7 8.964 1.969 0.184 0.797 0.833 0.167 CA 1.453 7 residues pruned to eliminate duplicates Z: 9 8.449 1.737 0.460 0.583 0.875 0.375 CA 1.243 9 residues pruned to eliminate duplicates Z: 6 8.930 1.946 0.183 0.792 1.000 0.600 CA 1.343 6 residues pruned to eliminate duplicates Z: 10 7.022 1.593 0.426 0.512 1.000 0.556 CB 1.018 10 residues pruned to eliminate duplicates Z: 9 8.116 1.750 0.190 0.666 1.000 0.750 CB 1.182 9 residues pruned to eliminate duplicates Z: 26 27.692 2.057 0.735 0.639 0.960 0.520 CB 1.419 26 residues pruned to eliminate duplicates Z: 19 29.894 2.035 0.848 0.738 1.000 0.611 CA 1.514 19 residues pruned to eliminate duplicates Z: 25 29.678 2.082 0.774 0.719 0.917 0.792 CB 1.468 25 residues pruned to eliminate duplicates Z: 16 36.435 2.212 1.167 0.937 1.000 0.800 CB 1.365 16 residues pruned to eliminate duplicates Z: 22 25.886 2.146 0.596 0.661 1.000 0.714 CB 1.421 22 residues pruned to eliminate duplicates Z: 22 30.904 2.180 0.621 0.763 1.000 0.857 CA 1.511 23 residues pruned to eliminate duplicates Z: 19 29.892 1.989 1.002 0.867 1.000 0.667 CB 1.294 19 residues pruned to eliminate duplicates Z: 25 27.064 2.109 0.744 0.727 0.875 0.750 CB 1.399 25 residues pruned to eliminate duplicates Z: 18 24.012 2.046 0.703 0.650 1.000 0.765 CB 1.453 18 residues pruned to eliminate duplicates Z: 28 28.651 2.016 0.817 0.750 0.963 0.741 CB 1.250 28 residues pruned to eliminate duplicates Z: 17 19.655 2.079 0.474 0.664 0.938 0.688 CA 1.469 17 residues pruned to eliminate duplicates Z: 25 25.340 2.088 0.452 0.736 1.000 0.750 CB 1.381 23 residues pruned to eliminate duplicates Z: 13 18.637 2.209 0.451 0.767 0.833 0.667 CA 1.589 13 residues pruned to eliminate duplicates Z: 25 18.436 2.051 0.392 0.599 0.875 0.750 CA 1.371 25 residues pruned to eliminate duplicates Z: 26 18.819 1.979 0.388 0.645 0.920 0.720 CA 1.300 26 residues pruned to eliminate duplicates Z: 24 29.127 2.079 0.847 0.641 0.957 0.609 CA 1.450 25 residues pruned to eliminate duplicates 6 1.583 1.503 -0.044 0.278 0.800 0.600 CB 0.792 ? Z: 6 3.383 1.534 0.285 0.190 1.000 0.400 CA 1.113 Z: 7 4.493 1.498 0.446 0.408 0.833 0.333 N 1.119 Z: 9 4.676 1.447 0.378 0.545 1.000 0.625 CB 0.793 6 residues pruned to eliminate duplicates Z: 6 3.680 1.440 0.305 0.275 1.000 0.400 O 1.129 16 residues pruned to eliminate duplicates Z: 20 32.164 2.280 0.604 0.646 0.947 0.579 CB 1.859 20 residues pruned to eliminate duplicates Z: 21 31.897 2.177 0.653 0.656 1.000 0.600 CB 1.714 21 residues pruned to eliminate duplicates Z: 20 30.610 2.247 0.626 0.707 0.947 0.842 CB 1.680 25 residues pruned to eliminate duplicates Z: 10 26.989 2.349 0.634 0.862 1.000 0.778 CB 1.720 10 residues pruned to eliminate duplicates Z: 21 27.160 2.208 0.542 0.656 0.950 0.650 CB 1.624 21 residues pruned to eliminate duplicates Z: 21 29.395 2.203 0.764 0.622 0.950 0.750 CB 1.588 21 residues pruned to eliminate duplicates Z: 10 33.695 2.337 0.900 0.879 1.000 0.778 CB 1.835 10 residues pruned to eliminate duplicates Z: 22 23.971 2.196 0.536 0.598 0.905 0.810 CB 1.562 22 residues pruned to eliminate duplicates Z: 19 31.250 2.298 0.668 0.667 0.944 0.722 CB 1.744 19 residues pruned to eliminate duplicates Z: 22 23.784 2.118 0.489 0.607 0.905 0.667 CB 1.644 22 residues pruned to eliminate duplicates Z: 19 32.843 2.287 0.721 0.706 0.944 0.833 CB 1.727 19 residues pruned to eliminate duplicates Z: 7 3.917 1.683 0.386 0.229 0.833 0.333 N 1.129 3 residues pruned to eliminate duplicates Z: 10 17.399 1.987 0.509 0.775 1.000 0.889 CA 1.517 10 residues pruned to eliminate duplicates Z: 14 12.917 1.740 0.831 0.593 0.846 0.462 CA 1.216 14 residues pruned to eliminate duplicates Z: 9 14.819 2.024 0.442 0.746 0.875 0.500 CA 1.647 9 residues pruned to eliminate duplicates Z: 11 16.409 2.009 0.717 0.689 0.900 0.600 CA 1.406 11 residues pruned to eliminate duplicates Z: 8 17.302 2.104 0.689 0.762 0.857 0.857 CA 1.702 8 residues pruned to eliminate duplicates Z: 10 14.469 1.979 0.827 0.670 0.889 0.667 CA 1.282 10 residues pruned to eliminate duplicates Z: 12 11.002 1.858 0.541 0.539 0.909 0.455 CA 1.226 12 residues pruned to eliminate duplicates Z: 14 15.670 1.831 0.806 0.585 0.923 0.692 CB 1.312 14 residues pruned to eliminate duplicates Z: 7 5.499 1.837 0.132 0.323 1.000 0.333 CA 1.312 Z: 7 6.226 1.753 0.156 0.474 1.000 0.667 CA 1.288 7 residues pruned to eliminate duplicates Z: 10 12.883 1.918 0.263 0.877 1.000 0.778 CB 1.288 10 residues pruned to eliminate duplicates Z: 9 16.960 2.040 0.453 0.920 1.000 0.750 CB 1.424 9 residues pruned to eliminate duplicates Z: 13 10.935 1.841 0.461 0.750 0.917 0.667 CB 1.025 13 residues pruned to eliminate duplicates Z: 10 14.757 2.070 0.394 0.794 0.889 0.667 CB 1.483 10 residues pruned to eliminate duplicates Z: 12 10.156 1.872 0.319 0.703 0.909 0.545 CB 1.134 12 residues pruned to eliminate duplicates Z: 10 10.771 1.795 0.340 0.657 0.889 0.556 CA 1.451 10 residues pruned to eliminate duplicates Z: 11 18.110 1.963 0.592 0.714 1.000 0.500 CB 1.509 9 residues pruned to eliminate duplicates Z: 9 19.110 2.142 0.771 0.829 0.875 0.375 CA 1.531 9 residues pruned to eliminate duplicates Z: 12 11.985 1.875 0.356 0.684 1.000 0.818 CA 1.200 12 residues pruned to eliminate duplicates 262 residues left after pruning, divided into chains as follows: A: 11 B: 6 C: 9 D: 6 E: 6 F: 12 G: 7 H: 17 I: 7 J: 6 K: 6 L: 10 M: 12 N: 12 O: 7 P: 11 Q: 13 R: 13 S: 10 T: 21 U: 7 V: 14 W: 39 CC for partial structure against native data = 22.26 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.474, Connect. = 0.668 for dens.mod. cycle 1 = 0.300, Contrast = 0.538, Connect. = 0.691 for dens.mod. cycle 2 = 0.300, Contrast = 0.602, Connect. = 0.727 for dens.mod. cycle 3 = 0.300, Contrast = 0.594, Connect. = 0.730 for dens.mod. cycle 4 = 0.300, Contrast = 0.592, Connect. = 0.733 for dens.mod. cycle 5 = 0.300, Contrast = 0.589, Connect. = 0.735 for dens.mod. cycle 6 = 0.300, Contrast = 0.588, Connect. = 0.738 for dens.mod. cycle 7 = 0.300, Contrast = 0.586, Connect. = 0.740 for dens.mod. cycle 8 = 0.300, Contrast = 0.586, Connect. = 0.741 for dens.mod. cycle 9 = 0.300, Contrast = 0.584, Connect. = 0.743 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2581 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 521 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 29.383 2.278 0.607 0.888 1.000 0.778 N 1.927 B: 14 25.936 2.197 0.508 0.870 1.000 0.462 CB 1.585 C: 17 34.449 2.188 0.726 0.870 1.000 0.812 CB 1.664 15 residues pruned to eliminate duplicates D: 9 11.141 2.212 0.186 0.785 1.000 0.750 CA 1.169 E: 17 37.438 2.232 0.960 0.890 1.000 0.688 CB 1.539 16 residues pruned to eliminate duplicates F: 12 21.543 2.185 0.397 0.858 1.000 0.909 CA 1.566 12 residues pruned to eliminate duplicates G: 16 32.324 2.228 0.670 0.854 1.000 0.733 CA 1.656 16 residues pruned to eliminate duplicates H: 10 28.250 2.306 0.506 0.879 1.000 0.889 CB 1.966 10 residues pruned to eliminate duplicates I: 16 20.894 2.059 0.643 0.570 0.933 0.667 CB 1.596 J: 7 15.996 2.034 0.602 0.871 1.000 0.667 CB 1.461 K: 11 16.973 2.207 0.198 0.798 0.900 0.700 CB 1.738 L: 9 16.479 2.112 0.524 0.860 0.875 0.750 CB 1.522 M: 12 18.717 2.017 0.389 0.739 1.000 0.636 CB 1.625 11 residues pruned to eliminate duplicates N: 7 10.673 1.877 0.380 0.859 1.000 1.000 CA 1.238 O: 9 17.737 2.177 0.314 0.793 1.000 0.875 CA 1.695 8 residues pruned to eliminate duplicates P: 9 10.488 1.671 0.422 0.794 1.000 0.875 CA 1.206 9 residues pruned to eliminate duplicates Q: 9 21.788 2.135 0.730 0.856 1.000 0.500 CA 1.538 R: 16 29.982 2.267 0.530 0.894 1.000 0.733 CB 1.601 16 residues pruned to eliminate duplicates S: 11 15.887 1.818 0.564 0.814 1.000 0.700 CA 1.344 11 residues pruned to eliminate duplicates T: 15 24.525 2.280 0.366 0.877 0.929 0.714 CA 1.646 15 residues pruned to eliminate duplicates U: 10 7.746 1.823 0.149 0.410 0.889 0.556 CA 1.524 10 residues pruned to eliminate duplicates V: 20 26.726 2.135 0.568 0.606 0.947 0.684 N 1.748 10 residues pruned to eliminate duplicates W: 14 17.786 2.166 0.244 0.627 0.923 0.692 CB 1.760 6 residues pruned to eliminate duplicates X: 11 10.552 1.956 0.113 0.870 0.900 0.800 CA 1.243 11 residues pruned to eliminate duplicates Y: 17 20.442 2.214 0.478 0.548 1.000 0.562 CB 1.490 17 residues pruned to eliminate duplicates Z: 11 16.388 2.155 0.072 0.840 1.000 0.700 CB 1.674 11 residues pruned to eliminate duplicates Z: 9 13.290 1.989 0.525 0.802 0.875 0.750 CB 1.360 6 residues pruned to eliminate duplicates Z: 16 13.026 1.954 0.451 0.489 0.933 0.667 CA 1.286 5 residues pruned to eliminate duplicates Z: 10 12.749 1.933 0.662 0.851 0.889 0.889 CB 1.102 10 residues pruned to eliminate duplicates Z: 6 10.003 2.122 -0.075 0.891 1.000 1.000 CA 1.638 Z: 11 21.440 2.188 0.367 0.815 1.000 0.800 CB 1.725 10 residues pruned to eliminate duplicates Z: 12 16.489 1.962 0.623 0.809 0.909 0.909 CA 1.312 10 residues pruned to eliminate duplicates Z: 11 14.347 1.730 0.965 0.806 1.000 0.600 CB 1.022 Z: 10 22.000 2.229 0.498 0.821 1.000 0.889 CB 1.663 11 residues pruned to eliminate duplicates Z: 9 18.057 1.961 0.714 0.848 1.000 0.875 CB 1.409 10 residues pruned to eliminate duplicates Z: 16 7.921 1.805 0.217 0.353 0.867 0.533 CA 1.260 16 residues pruned to eliminate duplicates Z: 14 16.923 1.996 0.364 0.647 1.000 0.692 N 1.502 14 residues pruned to eliminate duplicates Z: 9 13.414 2.067 0.623 0.777 0.875 0.750 CA 1.265 9 residues pruned to eliminate duplicates Z: 10 20.782 2.260 0.280 0.848 1.000 0.778 CA 1.777 10 residues pruned to eliminate duplicates Z: 21 30.189 2.191 0.625 0.698 0.900 0.750 CB 1.758 21 residues pruned to eliminate duplicates Z: 7 16.761 1.854 0.784 0.787 1.000 1.000 O 1.607 Z: 20 24.524 2.159 0.538 0.613 0.895 0.632 CB 1.702 19 residues pruned to eliminate duplicates Z: 9 10.588 1.951 0.400 0.817 0.875 0.625 CB 1.189 9 residues pruned to eliminate duplicates Z: 9 9.210 1.875 0.727 0.825 0.875 0.625 CB 0.867 9 residues pruned to eliminate duplicates Z: 10 16.699 1.921 0.906 0.891 0.889 0.778 CB 1.230 10 residues pruned to eliminate duplicates Z: 8 7.317 1.715 0.132 0.651 1.000 0.857 CB 1.238 Z: 18 22.405 2.302 0.507 0.557 0.882 0.647 CB 1.679 18 residues pruned to eliminate duplicates Z: 9 10.814 1.761 0.428 0.825 1.000 0.875 CB 1.148 6 residues pruned to eliminate duplicates Z: 8 12.684 1.904 0.517 0.869 0.857 0.571 CA 1.414 Z: 9 14.946 2.085 0.619 0.763 0.875 0.625 CA 1.416 9 residues pruned to eliminate duplicates Z: 9 6.999 1.683 0.271 0.518 0.875 0.625 CA 1.299 Z: 9 13.268 2.001 0.443 0.793 0.875 0.625 CB 1.435 9 residues pruned to eliminate duplicates Z: 16 42.267 2.287 1.119 0.868 1.000 0.733 CA 1.646 16 residues pruned to eliminate duplicates Z: 15 27.462 2.287 0.666 0.884 0.929 0.500 CB 1.498 15 residues pruned to eliminate duplicates Z: 8 10.222 1.953 0.521 0.679 0.857 0.857 CB 1.287 Z: 14 20.852 2.086 0.479 0.643 1.000 0.769 CA 1.640 14 residues pruned to eliminate duplicates Z: 21 31.470 2.204 0.696 0.648 0.950 0.800 CB 1.726 21 residues pruned to eliminate duplicates Z: 30 31.206 2.064 0.705 0.685 0.931 0.621 CB 1.493 29 residues pruned to eliminate duplicates Z: 8 14.512 2.056 0.858 0.813 0.857 0.571 CA 1.276 8 residues pruned to eliminate duplicates Z: 10 19.162 2.269 0.150 0.851 1.000 0.889 CB 1.812 10 residues pruned to eliminate duplicates Z: 21 28.239 2.176 0.636 0.657 0.900 0.600 CB 1.703 21 residues pruned to eliminate duplicates Z: 7 9.385 2.025 0.089 0.870 1.000 0.833 CB 1.269 7 residues pruned to eliminate duplicates Z: 12 9.450 1.877 0.409 0.688 0.818 0.636 CA 1.109 10 residues pruned to eliminate duplicates Z: 8 11.450 2.017 0.345 0.862 1.000 0.714 CB 1.171 8 residues pruned to eliminate duplicates Z: 11 15.365 2.124 0.341 0.799 1.000 0.700 CA 1.313 11 residues pruned to eliminate duplicates Z: 12 17.390 1.956 0.629 0.782 1.000 0.818 CA 1.284 12 residues pruned to eliminate duplicates Z: 7 4.244 1.689 0.670 0.601 0.667 0.333 N 0.837 Z: 10 21.965 2.170 0.660 0.811 1.000 0.778 CA 1.551 10 residues pruned to eliminate duplicates Z: 16 30.816 2.246 0.585 0.854 0.933 0.800 CA 1.768 16 residues pruned to eliminate duplicates Z: 17 28.076 2.145 0.587 0.818 1.000 0.750 CA 1.564 17 residues pruned to eliminate duplicates Z: 11 20.875 2.179 0.381 0.847 1.000 0.600 CB 1.630 11 residues pruned to eliminate duplicates Z: 11 9.688 1.858 0.171 0.634 1.000 0.600 CA 1.242 11 residues pruned to eliminate duplicates Z: 8 10.681 2.036 0.663 0.816 0.857 0.857 CB 1.057 8 residues pruned to eliminate duplicates Z: 18 31.419 2.135 0.729 0.862 1.000 0.765 CB 1.515 18 residues pruned to eliminate duplicates Z: 11 10.229 2.068 0.407 0.660 0.900 0.800 CB 1.066 9 residues pruned to eliminate duplicates Z: 7 5.786 1.774 -0.024 0.792 1.000 0.833 CB 1.056 7 residues pruned to eliminate duplicates Z: 10 11.490 1.677 0.697 0.587 0.889 0.667 N 1.393 10 residues pruned to eliminate duplicates Z: 9 13.788 2.231 0.206 0.814 0.875 0.625 CA 1.576 9 residues pruned to eliminate duplicates Z: 8 4.523 1.682 0.126 0.810 0.857 0.571 CB 0.804 8 residues pruned to eliminate duplicates Z: 11 11.504 1.994 0.239 0.709 1.000 0.800 CB 1.219 11 residues pruned to eliminate duplicates Z: 20 31.797 2.217 0.719 0.672 0.947 0.789 CB 1.724 20 residues pruned to eliminate duplicates Z: 38 20.828 1.928 0.455 0.516 0.865 0.595 CB 1.389 38 residues pruned to eliminate duplicates Z: 6 7.159 1.838 0.033 0.776 1.000 1.000 O 1.322 6 residues pruned to eliminate duplicates Z: 13 14.073 2.009 0.614 0.482 0.917 0.667 CB 1.391 13 residues pruned to eliminate duplicates Z: 16 36.088 2.290 0.762 0.843 1.000 0.533 CB 1.719 16 residues pruned to eliminate duplicates Z: 12 23.765 2.144 0.613 0.852 0.909 0.818 CB 1.685 12 residues pruned to eliminate duplicates Z: 9 5.694 1.728 0.153 0.485 0.875 0.625 N 1.172 Z: 11 27.538 2.216 0.672 0.909 1.000 0.800 CA 1.668 11 residues pruned to eliminate duplicates Z: 16 35.416 2.268 0.903 0.871 0.933 0.800 CB 1.656 16 residues pruned to eliminate duplicates Z: 6 5.236 1.721 1.033 0.611 0.600 0.600 CB 1.003 Z: 8 7.643 1.671 0.360 0.596 1.000 0.857 CB 1.160 Z: 11 10.958 2.050 0.360 0.714 1.000 0.800 CB 1.025 11 residues pruned to eliminate duplicates Z: 11 16.275 2.053 0.612 0.755 1.000 0.800 CA 1.239 11 residues pruned to eliminate duplicates Z: 8 8.691 1.880 0.049 0.905 1.000 1.000 CB 1.185 8 residues pruned to eliminate duplicates Z: 11 12.861 2.123 -0.140 0.838 1.000 0.900 CB 1.664 10 residues pruned to eliminate duplicates Z: 11 19.242 2.059 0.564 0.807 0.900 0.700 CA 1.607 11 residues pruned to eliminate duplicates Z: 10 19.017 2.237 0.436 0.892 1.000 0.889 CA 1.418 11 residues pruned to eliminate duplicates Z: 10 8.152 1.786 0.388 0.369 0.778 0.333 O 1.622 Z: 10 5.377 1.546 -0.025 0.515 1.000 0.667 N 1.171 9 residues pruned to eliminate duplicates Z: 9 15.264 2.031 0.641 0.835 0.875 0.750 CB 1.386 9 residues pruned to eliminate duplicates Z: 9 6.745 1.747 0.082 0.594 0.875 0.625 C 1.318 6 1.515 1.439 0.645 0.293 0.800 0.600 CB 0.451 ? Z: 10 10.735 1.907 0.330 0.569 1.000 0.444 CA 1.319 10 residues pruned to eliminate duplicates Z: 9 11.526 1.796 0.651 0.869 1.000 0.875 CB 1.004 9 residues pruned to eliminate duplicates Z: 10 15.775 2.201 0.367 0.742 1.000 0.556 CA 1.407 10 residues pruned to eliminate duplicates Z: 11 8.669 2.014 0.227 0.517 1.000 0.400 CB 1.091 10 residues pruned to eliminate duplicates Z: 9 12.228 1.962 0.111 0.882 1.000 0.500 CB 1.434 9 residues pruned to eliminate duplicates Z: 6 2.633 1.678 -0.128 0.751 0.800 0.800 CB 0.805 Z: 10 9.455 1.685 0.257 0.840 0.889 0.889 N 1.250 9 residues pruned to eliminate duplicates Z: 11 5.970 1.569 0.217 0.526 0.900 0.500 CB 1.071 Z: 11 12.409 1.837 0.726 0.676 0.900 0.800 CB 1.170 11 residues pruned to eliminate duplicates Z: 18 17.873 1.891 0.534 0.592 0.941 0.706 CA 1.454 17 residues pruned to eliminate duplicates Z: 10 11.324 1.939 0.426 0.794 0.889 0.667 CB 1.187 10 residues pruned to eliminate duplicates Z: 12 16.437 1.830 0.398 0.888 1.000 0.909 CA 1.395 12 residues pruned to eliminate duplicates Z: 9 16.826 2.168 0.354 0.811 1.000 0.875 CA 1.546 9 residues pruned to eliminate duplicates Z: 11 18.122 1.976 0.505 0.836 1.000 0.700 CB 1.443 11 residues pruned to eliminate duplicates Z: 7 3.207 1.759 0.146 0.405 0.833 0.500 CB 0.862 Z: 26 36.255 2.219 0.727 0.727 0.960 0.720 CA 1.607 26 residues pruned to eliminate duplicates Z: 6 9.825 2.022 0.271 0.629 1.000 0.800 CA 1.514 10 residues pruned to eliminate duplicates Z: 7 4.765 1.708 0.204 0.527 0.833 0.500 CB 1.104 Z: 6 3.239 1.702 0.199 0.300 0.600 0.400 CB 1.479 Z: 20 29.822 2.191 0.524 0.665 0.947 0.737 CA 1.856 20 residues pruned to eliminate duplicates Z: 7 11.535 1.818 0.707 0.699 0.833 0.833 CB 1.519 7 residues pruned to eliminate duplicates Z: 7 6.304 1.858 0.023 0.488 1.000 0.500 CB 1.371 Z: 14 11.000 1.877 0.412 0.550 0.846 0.692 CB 1.296 14 residues pruned to eliminate duplicates Z: 7 7.719 1.671 0.539 0.862 1.000 0.500 CA 0.899 7 residues pruned to eliminate duplicates Z: 12 15.974 1.917 0.634 0.746 1.000 0.636 CA 1.234 11 residues pruned to eliminate duplicates Z: 10 13.493 1.914 0.352 0.879 0.889 0.556 CB 1.419 10 residues pruned to eliminate duplicates Z: 11 5.607 1.825 0.038 0.530 0.700 0.300 C 1.298 11 residues pruned to eliminate duplicates Z: 11 20.994 2.081 0.437 0.828 1.000 0.600 N 1.671 12 residues pruned to eliminate duplicates Z: 12 22.821 2.101 0.779 0.810 0.909 0.636 CA 1.546 12 residues pruned to eliminate duplicates Z: 9 3.208 1.549 0.406 0.232 0.750 0.250 CB 0.950 Z: 6 5.402 1.247 0.789 0.815 1.000 0.600 CB 0.824 Z: 17 14.579 1.898 0.394 0.565 0.938 0.500 CA 1.380 17 residues pruned to eliminate duplicates Z: 6 3.199 1.639 0.017 0.438 0.800 0.600 N 1.145 Z: 10 14.375 2.038 0.250 0.613 1.000 0.556 CA 1.690 10 residues pruned to eliminate duplicates Z: 10 6.213 1.650 0.364 0.534 0.778 0.556 CB 1.144 Z: 16 7.054 1.785 0.274 0.540 0.733 0.533 CB 1.049 10 residues pruned to eliminate duplicates Z: 8 9.659 1.776 0.546 0.747 1.000 0.714 CB 1.066 8 residues pruned to eliminate duplicates Z: 11 15.160 1.853 0.626 0.580 0.900 0.800 CB 1.638 19 residues pruned to eliminate duplicates Z: 6 2.477 1.440 0.269 0.398 0.800 0.600 N 0.844 Z: 12 4.625 1.691 0.192 0.364 0.727 0.364 CB 1.101 7 residues pruned to eliminate duplicates Z: 9 5.882 1.872 0.104 0.437 0.875 0.750 CB 1.227 Z: 9 2.757 1.350 -0.021 0.302 0.875 0.500 CB 1.051 9 residues pruned to eliminate duplicates Z: 9 19.683 2.003 0.773 0.876 1.000 0.750 CA 1.424 9 residues pruned to eliminate duplicates Z: 7 14.884 1.901 0.667 0.711 1.000 0.667 C 1.584 7 residues pruned to eliminate duplicates Z: 10 9.303 1.669 0.357 0.819 0.889 0.667 N 1.168 10 residues pruned to eliminate duplicates Z: 11 3.768 1.676 -0.008 0.584 0.800 0.300 CB 0.827 Z: 11 17.895 1.971 0.604 0.799 0.900 0.400 N 1.531 12 residues pruned to eliminate duplicates Z: 6 2.654 1.622 -0.146 0.872 1.000 1.000 CB 0.625 6 residues pruned to eliminate duplicates Z: 13 12.191 1.813 0.547 0.691 0.917 0.750 CB 1.149 11 residues pruned to eliminate duplicates Z: 8 8.924 1.795 0.260 0.906 1.000 1.000 CB 1.061 8 residues pruned to eliminate duplicates Z: 17 27.437 2.258 0.475 0.679 0.938 0.688 CB 1.864 17 residues pruned to eliminate duplicates Z: 9 2.833 1.697 0.276 0.300 0.625 0.250 CB 0.925 Z: 8 11.324 2.031 0.480 0.799 1.000 0.714 CA 1.096 8 residues pruned to eliminate duplicates Z: 9 4.863 1.860 0.503 0.379 1.000 0.500 CB 0.699 Z: 16 6.268 1.768 0.141 0.364 0.733 0.200 C 1.265 11 residues pruned to eliminate duplicates Z: 9 22.861 2.372 0.315 0.869 1.000 1.000 CA 1.893 9 residues pruned to eliminate duplicates Z: 12 20.691 2.025 0.373 0.876 1.000 0.909 CA 1.631 10 residues pruned to eliminate duplicates Z: 6 4.933 1.817 0.183 0.637 0.600 0.600 O 1.505 6 residues pruned to eliminate duplicates Z: 7 4.324 1.633 0.265 0.706 0.833 0.833 N 0.851 Z: 8 2.857 1.667 0.628 0.373 0.714 0.286 CB 0.638 15 residues pruned to eliminate duplicates Z: 22 18.988 1.902 0.495 0.584 1.000 0.762 CA 1.345 22 residues pruned to eliminate duplicates Z: 23 16.287 1.910 0.568 0.422 0.955 0.636 CA 1.317 23 residues pruned to eliminate duplicates Z: 9 4.835 1.613 0.093 0.386 0.875 0.750 CB 1.252 6 0.829 1.051 0.091 0.344 0.800 0.400 C 0.479 ? Z: 9 6.416 1.726 0.163 0.589 0.875 0.875 CB 1.186 9 residues pruned to eliminate duplicates Z: 16 15.566 1.922 0.298 0.615 1.000 0.733 CB 1.445 17 residues pruned to eliminate duplicates Z: 8 6.623 1.923 0.381 0.502 0.857 0.714 CB 1.098 Z: 10 8.664 1.856 0.854 0.654 0.889 0.667 CA 0.819 10 residues pruned to eliminate duplicates Z: 8 9.635 1.723 0.363 0.625 1.000 0.571 CB 1.379 6 residues pruned to eliminate duplicates Z: 11 11.713 1.774 0.674 0.797 0.900 0.700 CA 1.068 11 residues pruned to eliminate duplicates Z: 6 8.356 1.969 0.389 0.738 0.800 0.600 CA 1.380 6 residues pruned to eliminate duplicates Z: 7 3.096 1.504 0.780 0.408 0.500 0.333 CB 1.040 Z: 6 2.600 1.684 0.446 0.287 0.600 0.400 CB 1.011 Z: 6 5.006 1.982 0.086 0.662 0.800 0.800 CB 1.119 5 residues pruned to eliminate duplicates Z: 6 9.492 1.836 0.767 0.816 1.000 1.000 CB 0.994 7 residues pruned to eliminate duplicates Z: 11 5.409 1.662 0.174 0.449 0.700 0.400 CB 1.319 11 residues pruned to eliminate duplicates Z: 8 8.616 1.769 0.409 0.572 0.857 0.714 O 1.421 Z: 8 5.944 1.653 0.653 0.184 0.857 0.571 CB 1.403 8 residues pruned to eliminate duplicates Z: 11 12.623 2.056 0.262 0.785 1.000 0.400 CA 1.197 11 residues pruned to eliminate duplicates Z: 8 4.202 1.667 0.470 0.422 0.571 0.429 CB 1.231 Z: 9 4.057 1.560 0.231 0.217 0.875 0.375 CB 1.191 Z: 11 4.112 1.484 0.294 0.307 0.800 0.400 CB 1.049 Z: 8 2.772 1.412 0.535 0.389 0.857 0.286 CB 0.635 Z: 15 16.367 2.166 0.369 0.609 0.857 0.643 CB 1.552 10 residues pruned to eliminate duplicates Z: 7 6.139 1.696 0.246 0.637 0.833 0.833 CA 1.252 Z: 16 6.443 1.617 0.133 0.544 0.800 0.733 CB 1.087 7 residues pruned to eliminate duplicates Z: 12 5.687 1.759 0.658 0.350 0.636 0.545 CB 1.087 12 residues pruned to eliminate duplicates Z: 13 8.007 1.723 0.529 0.467 0.917 0.500 CB 0.990 13 residues pruned to eliminate duplicates Z: 18 30.291 2.139 0.768 0.811 0.941 0.647 CB 1.574 18 residues pruned to eliminate duplicates Z: 7 2.273 1.251 0.682 0.418 0.667 0.667 N 0.720 7 1.416 1.383 0.247 0.344 0.833 0.333 CB 0.476 ? Z: 12 13.742 1.876 0.379 0.797 1.000 0.818 CA 1.234 12 residues pruned to eliminate duplicates Z: 17 10.242 1.810 0.594 0.421 0.812 0.562 CA 1.187 17 residues pruned to eliminate duplicates Z: 24 16.261 1.958 0.377 0.392 0.870 0.522 CB 1.622 28 residues pruned to eliminate duplicates Z: 12 4.526 1.557 0.317 0.372 0.636 0.455 CB 1.199 12 residues pruned to eliminate duplicates Z: 16 6.411 1.616 0.102 0.385 0.933 0.600 CA 1.125 Z: 7 8.410 1.800 0.386 0.831 0.833 0.833 CB 1.241 7 residues pruned to eliminate duplicates Z: 6 5.697 1.669 -0.021 0.856 1.000 0.800 CA 1.151 6 residues pruned to eliminate duplicates Z: 10 12.198 1.996 0.350 0.820 1.000 0.889 CB 1.142 10 residues pruned to eliminate duplicates 6 1.312 1.650 -0.119 0.200 0.600 0.200 CB 0.961 ? Z: 8 2.038 1.292 0.347 0.479 0.714 0.571 N 0.633 Z: 7 7.560 1.908 0.652 0.263 0.833 0.667 CA 1.539 7 residues pruned to eliminate duplicates 6 1.533 1.566 0.401 0.100 0.600 0.400 CB 0.868 ? Z: 11 8.310 1.889 0.238 0.492 0.900 0.800 CB 1.258 11 residues pruned to eliminate duplicates Z: 6 12.563 2.055 0.469 0.853 1.000 1.000 CB 1.375 6 residues pruned to eliminate duplicates Z: 7 3.471 1.324 0.416 0.573 1.000 0.500 CB 0.705 Z: 13 9.529 1.910 0.336 0.456 0.833 0.500 N 1.354 13 residues pruned to eliminate duplicates Z: 6 3.658 1.554 0.202 0.314 1.000 0.600 N 1.076 Z: 7 5.601 1.751 0.293 0.678 0.833 0.667 CB 1.029 6 residues pruned to eliminate duplicates Z: 14 32.331 2.307 0.824 0.892 1.000 0.462 CB 1.531 14 residues pruned to eliminate duplicates Z: 10 3.479 1.585 0.093 0.424 0.667 0.556 CB 1.087 10 residues pruned to eliminate duplicates Z: 11 12.252 1.765 1.054 0.508 0.800 0.400 CA 1.324 11 residues pruned to eliminate duplicates Z: 6 2.787 1.527 0.314 0.327 0.800 0.400 CB 0.939 Z: 7 2.497 1.249 0.296 0.396 0.833 0.500 CB 0.843 Z: 6 5.529 1.862 -0.183 0.826 1.000 1.000 C 1.225 7 residues pruned to eliminate duplicates Z: 13 17.558 2.244 0.351 0.636 0.917 0.667 CB 1.605 13 residues pruned to eliminate duplicates Z: 9 8.443 1.846 0.294 0.615 1.000 0.500 CB 1.121 8 residues pruned to eliminate duplicates Z: 9 11.970 2.129 0.521 0.709 0.875 0.875 CA 1.236 9 residues pruned to eliminate duplicates Z: 8 3.293 1.476 0.239 0.421 0.857 0.429 C 0.862 7 1.488 1.260 0.014 0.245 0.667 0.333 O 0.957 ? Z: 10 8.344 1.958 0.428 0.853 0.889 0.778 CA 0.827 10 residues pruned to eliminate duplicates Z: 8 7.043 1.755 0.260 0.730 0.857 0.857 CB 1.142 Z: 6 4.183 1.349 0.474 0.673 1.000 0.600 CB 0.802 Z: 7 3.664 1.699 0.029 0.489 0.833 0.333 CB 1.038 7 residues pruned to eliminate duplicates Z: 6 5.798 1.832 -0.011 0.762 1.000 0.800 CB 1.133 5 residues pruned to eliminate duplicates Z: 11 19.130 1.917 0.633 0.868 0.900 0.800 CB 1.569 11 residues pruned to eliminate duplicates Z: 10 8.988 1.445 0.671 0.675 0.889 0.556 N 1.189 10 residues pruned to eliminate duplicates Z: 6 2.370 1.156 0.532 0.492 0.800 0.600 CB 0.754 Z: 6 5.142 1.382 0.574 0.491 1.000 0.400 O 1.066 Z: 8 14.633 1.849 1.142 0.783 0.857 0.571 CA 1.269 8 residues pruned to eliminate duplicates Z: 8 2.131 1.266 0.213 0.212 0.714 0.714 O 1.032 Z: 10 8.423 1.617 0.509 0.625 0.889 0.778 CB 1.150 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 11.645 2.050 0.353 0.683 0.900 0.700 CB 1.247 11 residues pruned to eliminate duplicates Z: 11 12.611 1.990 0.389 0.715 1.000 0.700 CB 1.187 11 residues pruned to eliminate duplicates Z: 11 9.895 1.962 0.301 0.738 0.900 0.700 CB 1.100 11 residues pruned to eliminate duplicates Z: 24 20.066 1.980 0.471 0.572 0.957 0.565 CA 1.401 36 residues pruned to eliminate duplicates Z: 6 3.121 1.463 0.314 0.299 1.000 0.800 CA 0.908 6 residues pruned to eliminate duplicates Z: 12 10.116 2.049 0.267 0.554 1.000 0.727 CB 1.115 12 residues pruned to eliminate duplicates Z: 11 10.505 2.123 0.385 0.619 0.900 0.600 CB 1.122 11 residues pruned to eliminate duplicates Z: 11 12.105 2.110 0.288 0.629 1.000 0.800 CB 1.248 11 residues pruned to eliminate duplicates Z: 7 10.508 2.025 0.229 0.900 1.000 1.000 CB 1.230 8 residues pruned to eliminate duplicates Z: 7 11.441 1.940 0.193 0.865 1.000 0.833 CA 1.478 6 residues pruned to eliminate duplicates Z: 8 11.413 1.834 0.250 0.880 1.000 0.857 CB 1.364 8 residues pruned to eliminate duplicates Z: 7 8.973 1.906 0.145 0.852 1.000 0.833 CA 1.242 7 residues pruned to eliminate duplicates Z: 12 7.928 1.685 0.551 0.456 0.909 0.545 CB 1.053 12 residues pruned to eliminate duplicates Z: 10 10.470 1.893 0.683 0.535 0.778 0.667 CB 1.361 10 residues pruned to eliminate duplicates Z: 10 10.407 1.848 0.758 0.630 0.889 0.778 CB 1.064 11 residues pruned to eliminate duplicates Z: 6 4.816 1.472 0.938 0.426 0.800 0.400 CA 1.019 Z: 12 18.206 2.012 0.417 0.799 1.000 1.000 CA 1.482 12 residues pruned to eliminate duplicates Z: 12 14.916 2.036 0.545 0.688 0.909 0.818 CA 1.325 12 residues pruned to eliminate duplicates Z: 13 14.915 1.998 0.549 0.632 0.917 0.833 CA 1.340 13 residues pruned to eliminate duplicates Z: 12 16.500 2.114 0.587 0.620 1.000 0.727 CA 1.323 12 residues pruned to eliminate duplicates Z: 12 15.556 2.035 0.761 0.682 0.909 0.818 CA 1.217 12 residues pruned to eliminate duplicates Z: 11 17.930 2.139 0.648 0.741 0.900 0.700 CA 1.440 11 residues pruned to eliminate duplicates Z: 12 16.379 2.012 0.735 0.643 0.909 0.727 CA 1.361 12 residues pruned to eliminate duplicates Z: 12 18.522 2.022 0.718 0.704 0.909 0.636 CA 1.469 12 residues pruned to eliminate duplicates Z: 12 17.146 2.068 0.830 0.626 0.909 0.545 CA 1.335 12 residues pruned to eliminate duplicates Z: 14 12.846 1.861 0.633 0.645 0.846 0.692 CA 1.210 14 residues pruned to eliminate duplicates Z: 9 4.200 1.595 0.388 0.316 1.000 0.375 N 0.821 6 residues pruned to eliminate duplicates Z: 6 5.028 1.687 0.410 0.459 1.000 0.600 N 0.986 6 residues pruned to eliminate duplicates Z: 17 17.896 2.010 0.665 0.550 0.812 0.625 CB 1.566 17 residues pruned to eliminate duplicates Z: 13 8.566 1.938 0.229 0.314 0.917 0.500 CA 1.391 13 residues pruned to eliminate duplicates Z: 17 21.167 1.985 0.705 0.570 0.938 0.688 CB 1.559 18 residues pruned to eliminate duplicates Z: 11 16.307 2.081 0.484 0.799 1.000 0.600 CA 1.285 12 residues pruned to eliminate duplicates Z: 12 11.351 1.933 0.259 0.759 0.909 0.727 CA 1.229 12 residues pruned to eliminate duplicates Z: 11 14.580 2.127 0.504 0.764 0.800 0.600 CA 1.426 11 residues pruned to eliminate duplicates Z: 13 12.181 1.927 0.426 0.696 0.833 0.500 CA 1.284 13 residues pruned to eliminate duplicates Z: 14 13.908 1.863 0.597 0.636 0.923 0.462 CB 1.237 14 residues pruned to eliminate duplicates Z: 11 14.575 2.055 0.712 0.677 0.900 0.500 CA 1.237 11 residues pruned to eliminate duplicates Z: 11 18.960 2.102 0.627 0.830 1.000 0.700 CA 1.317 11 residues pruned to eliminate duplicates Z: 11 17.446 2.099 0.528 0.783 1.000 0.700 CA 1.341 11 residues pruned to eliminate duplicates Z: 11 4.057 1.524 0.297 0.199 0.800 0.100 CB 1.160 Z: 6 4.851 1.414 0.577 0.484 0.800 0.400 C 1.236 Z: 8 9.332 2.048 0.026 0.854 0.857 0.429 CB 1.446 8 residues pruned to eliminate duplicates Z: 11 9.645 1.959 0.361 0.571 0.800 0.400 CB 1.336 11 residues pruned to eliminate duplicates Z: 8 9.042 2.071 0.251 0.750 0.714 0.429 CA 1.477 8 residues pruned to eliminate duplicates Z: 13 9.256 1.972 0.283 0.581 0.833 0.500 CB 1.172 13 residues pruned to eliminate duplicates Z: 9 9.742 1.919 0.377 0.664 0.875 0.625 CB 1.280 9 residues pruned to eliminate duplicates Z: 11 18.753 2.211 0.196 0.777 1.000 1.000 CA 1.757 11 residues pruned to eliminate duplicates Z: 17 15.313 1.903 0.223 0.619 1.000 0.625 CB 1.470 17 residues pruned to eliminate duplicates Z: 13 15.754 1.923 0.344 0.688 0.917 0.667 CB 1.615 13 residues pruned to eliminate duplicates Z: 16 13.694 1.918 0.270 0.515 0.933 0.667 CA 1.532 16 residues pruned to eliminate duplicates Z: 14 16.156 2.005 0.424 0.613 0.923 0.538 CA 1.527 14 residues pruned to eliminate duplicates Z: 13 18.111 2.064 0.344 0.643 1.000 0.500 CB 1.647 13 residues pruned to eliminate duplicates Z: 12 19.164 2.097 0.555 0.666 0.909 0.727 CA 1.672 12 residues pruned to eliminate duplicates Z: 16 15.677 1.956 0.468 0.558 0.800 0.467 CB 1.666 16 residues pruned to eliminate duplicates Z: 11 26.003 2.246 0.513 0.786 1.000 0.700 CA 1.882 11 residues pruned to eliminate duplicates Z: 7 7.615 1.897 0.273 0.811 1.000 0.833 CB 0.983 7 residues pruned to eliminate duplicates Z: 15 17.805 2.139 0.381 0.536 0.929 0.429 CB 1.674 14 residues pruned to eliminate duplicates Z: 7 11.645 2.090 0.561 0.533 1.000 0.667 CA 1.411 7 residues pruned to eliminate duplicates Z: 10 10.223 1.865 0.390 0.508 1.000 0.556 CB 1.304 9 residues pruned to eliminate duplicates Z: 7 2.846 1.154 0.437 0.493 1.000 0.667 CB 0.705 7 residues pruned to eliminate duplicates Z: 15 18.645 2.097 0.543 0.542 0.929 0.571 CB 1.592 15 residues pruned to eliminate duplicates Z: 16 16.509 2.027 0.447 0.563 0.933 0.600 CB 1.465 16 residues pruned to eliminate duplicates Z: 17 13.941 1.998 0.260 0.578 0.812 0.562 CB 1.581 17 residues pruned to eliminate duplicates Z: 13 22.452 2.237 0.466 0.599 1.000 0.667 CB 1.798 13 residues pruned to eliminate duplicates Z: 14 20.521 2.161 0.390 0.574 1.000 0.615 CB 1.765 14 residues pruned to eliminate duplicates Z: 13 18.945 1.977 0.555 0.712 1.000 0.583 CA 1.468 13 residues pruned to eliminate duplicates Z: 17 16.730 2.190 0.382 0.549 0.875 0.625 CB 1.505 19 residues pruned to eliminate duplicates Z: 10 15.247 2.011 0.479 0.769 1.000 0.667 CA 1.346 10 residues pruned to eliminate duplicates Z: 11 19.925 2.451 0.396 0.724 0.900 0.600 CA 1.671 11 residues pruned to eliminate duplicates Z: 10 10.327 2.038 0.336 0.583 1.000 0.556 CA 1.168 10 residues pruned to eliminate duplicates Z: 20 15.305 2.117 0.255 0.495 0.895 0.579 CA 1.485 39 residues pruned to eliminate duplicates Z: 18 14.989 2.158 0.449 0.481 0.824 0.706 CB 1.439 Z: 10 14.333 2.011 0.467 0.825 1.000 0.556 CA 1.222 10 residues pruned to eliminate duplicates Z: 21 14.248 1.959 0.429 0.509 0.850 0.650 CB 1.328 20 residues pruned to eliminate duplicates Z: 9 6.171 1.715 0.153 0.725 0.875 0.500 CA 1.029 9 residues pruned to eliminate duplicates Z: 10 12.006 1.819 0.285 0.786 1.000 0.778 CB 1.332 10 residues pruned to eliminate duplicates Z: 8 8.375 1.853 0.137 0.827 0.857 0.286 CA 1.321 8 residues pruned to eliminate duplicates Z: 9 11.262 1.866 0.617 0.754 0.750 0.375 N 1.403 9 residues pruned to eliminate duplicates Z: 9 11.726 1.884 0.571 0.661 0.875 0.375 CB 1.379 9 residues pruned to eliminate duplicates Z: 10 12.457 1.812 0.453 0.731 1.000 0.444 N 1.281 9 residues pruned to eliminate duplicates Z: 10 11.528 1.717 0.468 0.796 0.889 0.556 N 1.323 10 residues pruned to eliminate duplicates Z: 9 12.773 1.704 0.593 0.804 1.000 0.625 CA 1.275 9 residues pruned to eliminate duplicates Z: 9 4.451 1.788 -0.168 0.533 0.875 0.500 CB 1.170 9 residues pruned to eliminate duplicates Z: 17 23.713 2.319 0.373 0.547 1.000 0.688 CB 1.777 17 residues pruned to eliminate duplicates Z: 18 21.445 2.223 0.556 0.521 0.824 0.647 CB 1.789 18 residues pruned to eliminate duplicates Z: 21 30.704 2.209 0.653 0.658 0.900 0.750 CB 1.803 21 residues pruned to eliminate duplicates Z: 18 22.722 2.266 0.535 0.543 0.882 0.647 CB 1.721 18 residues pruned to eliminate duplicates Z: 20 31.032 2.251 0.678 0.639 0.947 0.737 CB 1.747 20 residues pruned to eliminate duplicates Z: 19 34.758 2.292 0.731 0.707 0.944 0.722 CB 1.811 21 residues pruned to eliminate duplicates Z: 10 34.125 2.340 0.832 0.886 1.000 0.889 CB 1.914 12 residues pruned to eliminate duplicates Z: 19 31.313 2.277 0.618 0.664 0.944 0.667 CB 1.822 19 residues pruned to eliminate duplicates Z: 21 33.118 2.235 0.640 0.666 0.950 0.700 CB 1.825 20 residues pruned to eliminate duplicates Z: 20 33.666 2.285 0.644 0.705 0.947 0.789 CB 1.801 20 residues pruned to eliminate duplicates Z: 22 28.141 2.216 0.474 0.623 0.952 0.762 CB 1.758 22 residues pruned to eliminate duplicates Z: 22 26.913 2.187 0.334 0.654 0.952 0.762 CB 1.831 19 residues pruned to eliminate duplicates Z: 13 24.011 2.279 0.567 0.733 0.917 0.750 CB 1.718 14 residues pruned to eliminate duplicates Z: 6 5.712 1.769 0.246 0.567 0.800 0.400 CB 1.357 6 residues pruned to eliminate duplicates Z: 15 3.886 1.406 0.103 0.251 0.929 0.357 CB 0.960 14 residues pruned to eliminate duplicates Z: 7 4.876 1.646 0.025 0.392 1.000 0.833 CA 1.324 7 residues pruned to eliminate duplicates Z: 9 4.136 1.591 0.201 0.269 1.000 0.500 CB 0.996 9 residues pruned to eliminate duplicates Z: 11 15.660 1.979 0.533 0.783 0.900 0.600 CA 1.412 11 residues pruned to eliminate duplicates Z: 12 14.456 1.888 0.597 0.703 0.818 0.727 CB 1.469 9 residues pruned to eliminate duplicates Z: 9 13.598 1.764 0.683 0.728 1.000 0.625 CA 1.318 9 residues pruned to eliminate duplicates Z: 11 13.157 2.027 0.434 0.716 0.800 0.400 CB 1.471 11 residues pruned to eliminate duplicates Z: 9 22.616 2.043 1.055 0.863 1.000 0.750 CB 1.397 12 residues pruned to eliminate duplicates Z: 9 13.393 2.011 0.596 0.783 1.000 0.375 CA 1.150 9 residues pruned to eliminate duplicates Z: 9 13.082 2.047 0.416 0.679 0.875 0.250 CB 1.547 9 residues pruned to eliminate duplicates Z: 10 12.502 2.053 0.620 0.681 1.000 0.444 CB 1.062 10 residues pruned to eliminate duplicates Z: 8 13.043 2.147 0.361 0.809 0.857 0.429 CB 1.504 8 residues pruned to eliminate duplicates Z: 16 6.536 1.624 0.629 0.413 0.733 0.133 CB 0.953 16 residues pruned to eliminate duplicates Z: 17 8.894 1.643 0.295 0.466 0.875 0.312 CB 1.236 17 residues pruned to eliminate duplicates Z: 11 7.250 1.829 0.224 0.546 0.700 0.300 CA 1.399 11 residues pruned to eliminate duplicates Z: 29 39.273 2.129 0.839 0.731 1.000 0.786 CB 1.540 29 residues pruned to eliminate duplicates Z: 6 3.839 1.567 0.957 0.424 1.000 0.600 CB 0.606 6 residues pruned to eliminate duplicates Z: 30 33.294 2.094 0.704 0.662 0.966 0.655 CA 1.544 30 residues pruned to eliminate duplicates Z: 28 33.069 2.137 0.747 0.680 0.963 0.815 CA 1.501 28 residues pruned to eliminate duplicates Z: 28 36.834 2.151 0.666 0.755 1.000 0.741 CA 1.577 28 residues pruned to eliminate duplicates Z: 27 36.838 2.208 0.710 0.729 1.000 0.654 CA 1.558 27 residues pruned to eliminate duplicates Z: 27 35.721 2.199 0.718 0.738 0.962 0.769 CA 1.558 27 residues pruned to eliminate duplicates Z: 30 38.272 2.118 0.938 0.701 0.966 0.724 CA 1.494 30 residues pruned to eliminate duplicates Z: 18 31.688 2.280 0.614 0.753 1.000 0.647 CA 1.667 18 residues pruned to eliminate duplicates Z: 27 33.232 2.190 0.678 0.691 0.962 0.654 CB 1.548 27 residues pruned to eliminate duplicates Z: 28 36.100 2.177 0.701 0.714 1.000 0.704 CB 1.545 28 residues pruned to eliminate duplicates Z: 29 33.349 2.098 0.778 0.652 1.000 0.607 CB 1.467 29 residues pruned to eliminate duplicates Z: 27 40.386 2.218 0.796 0.728 1.000 0.692 CB 1.619 27 residues pruned to eliminate duplicates Z: 28 39.823 2.196 0.753 0.709 1.000 0.630 CB 1.647 28 residues pruned to eliminate duplicates Z: 26 38.398 2.247 0.728 0.737 1.000 0.760 CA 1.598 26 residues pruned to eliminate duplicates Z: 29 31.044 2.112 0.737 0.678 0.929 0.500 CB 1.462 29 residues pruned to eliminate duplicates Z: 29 34.410 2.135 0.694 0.696 1.000 0.679 CA 1.503 29 residues pruned to eliminate duplicates Z: 28 37.104 2.172 0.786 0.733 1.000 0.519 CB 1.493 28 residues pruned to eliminate duplicates Z: 28 33.177 2.153 0.681 0.703 0.963 0.667 CA 1.522 28 residues pruned to eliminate duplicates Z: 29 35.138 2.153 0.666 0.718 1.000 0.679 CA 1.520 29 residues pruned to eliminate duplicates Z: 30 35.960 2.094 0.784 0.695 1.000 0.690 CB 1.496 30 residues pruned to eliminate duplicates Z: 28 33.850 2.156 0.712 0.729 0.963 0.778 CA 1.492 28 residues pruned to eliminate duplicates Z: 18 33.228 2.129 0.860 0.884 1.000 0.471 CB 1.471 18 residues pruned to eliminate duplicates Z: 29 35.496 2.142 0.759 0.729 0.964 0.714 CA 1.502 29 residues pruned to eliminate duplicates Z: 25 38.628 2.250 0.913 0.738 0.958 0.750 CA 1.544 25 residues pruned to eliminate duplicates Z: 21 8.578 1.893 0.262 0.396 0.750 0.400 CB 1.195 32 residues pruned to eliminate duplicates Z: 6 3.270 1.490 0.117 0.532 1.000 0.400 CA 0.851 Z: 7 4.446 1.539 0.424 0.395 1.000 0.667 CA 0.925 251 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 11 D: 6 E: 8 F: 27 G: 9 H: 12 I: 15 J: 10 K: 32 L: 12 M: 10 N: 21 O: 15 P: 10 Q: 29 R: 7 CC for partial structure against native data = 22.08 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.486, Connect. = 0.669 for dens.mod. cycle 1 = 0.300, Contrast = 0.550, Connect. = 0.696 for dens.mod. cycle 2 = 0.300, Contrast = 0.610, Connect. = 0.729 for dens.mod. cycle 3 = 0.300, Contrast = 0.602, Connect. = 0.733 for dens.mod. cycle 4 = 0.300, Contrast = 0.600, Connect. = 0.737 for dens.mod. cycle 5 = 0.300, Contrast = 0.597, Connect. = 0.739 for dens.mod. cycle 6 = 0.300, Contrast = 0.597, Connect. = 0.742 for dens.mod. cycle 7 = 0.300, Contrast = 0.594, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.593, Connect. = 0.745 for dens.mod. cycle 9 = 0.300, Contrast = 0.591, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2540 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: 15 21.049 2.090 0.641 0.775 0.857 0.714 CA 1.500 B: 10 34.069 2.372 0.763 0.898 1.000 1.000 CB 1.942 C: 12 32.694 2.252 0.949 0.831 1.000 0.818 CA 1.688 11 residues pruned to eliminate duplicates D: 17 32.914 2.261 0.776 0.882 0.938 0.500 CA 1.582 14 residues pruned to eliminate duplicates E: 11 26.364 2.214 0.899 0.797 1.000 0.600 CA 1.529 11 residues pruned to eliminate duplicates F: 10 31.134 2.343 0.883 0.885 0.889 0.778 CB 1.911 11 residues pruned to eliminate duplicates G: 16 25.072 2.260 0.472 0.877 0.867 0.600 CB 1.631 16 residues pruned to eliminate duplicates H: 10 23.764 2.293 0.729 0.840 0.889 0.556 CB 1.678 10 residues pruned to eliminate duplicates I: 20 38.345 2.312 0.777 0.726 0.947 0.842 CB 1.844 11 residues pruned to eliminate duplicates J: 8 21.626 2.428 0.571 0.821 1.000 0.857 CB 1.623 K: 12 26.269 2.127 0.871 0.790 1.000 0.727 CB 1.543 12 residues pruned to eliminate duplicates L: 18 16.365 1.907 0.419 0.610 0.882 0.647 N 1.498 M: 18 31.027 2.132 0.666 0.868 1.000 0.824 CA 1.549 18 residues pruned to eliminate duplicates N: 10 16.873 2.106 0.497 0.748 1.000 0.667 CA 1.429 O: 11 27.939 2.319 0.708 0.875 0.900 0.900 CA 1.803 11 residues pruned to eliminate duplicates P: 12 14.445 2.037 0.139 0.804 0.909 0.818 CA 1.582 Q: 10 11.344 1.618 0.598 0.789 1.000 0.778 CA 1.135 R: 9 19.698 2.276 0.360 0.794 1.000 0.750 CB 1.738 8 residues pruned to eliminate duplicates S: 19 30.658 2.249 0.637 0.659 0.944 0.611 CB 1.794 19 residues pruned to eliminate duplicates T: 21 36.426 2.318 0.673 0.731 0.950 0.800 CB 1.796 21 residues pruned to eliminate duplicates U: 20 14.313 1.828 0.449 0.506 0.947 0.579 CB 1.301 20 residues pruned to eliminate duplicates V: 10 10.860 1.890 0.630 0.526 0.778 0.667 CB 1.472 W: 10 13.062 2.051 0.208 0.770 0.889 0.667 CA 1.557 10 residues pruned to eliminate duplicates X: 16 21.216 2.070 0.426 0.685 1.000 0.667 N 1.565 18 residues pruned to eliminate duplicates Y: 9 11.617 2.073 0.194 0.863 0.875 0.875 CB 1.391 Z: 28 25.946 2.007 0.636 0.594 0.926 0.630 CA 1.501 16 residues pruned to eliminate duplicates Z: 10 24.150 2.246 0.791 0.845 0.889 0.667 CB 1.673 10 residues pruned to eliminate duplicates Z: 8 9.304 1.846 0.156 0.760 1.000 0.714 CA 1.308 8 residues pruned to eliminate duplicates Z: 11 12.902 1.805 0.520 0.840 0.900 0.700 CA 1.234 9 residues pruned to eliminate duplicates Z: 8 9.551 1.861 0.430 0.629 0.857 0.857 CB 1.402 Z: 6 12.039 2.471 0.155 0.846 0.800 0.400 CB 1.752 6 residues pruned to eliminate duplicates Z: 18 17.760 2.029 0.426 0.596 0.882 0.588 CB 1.539 10 residues pruned to eliminate duplicates Z: 11 12.454 1.938 0.410 0.892 1.000 0.800 CB 1.035 9 residues pruned to eliminate duplicates Z: 12 25.646 2.112 0.779 0.853 1.000 0.636 CA 1.521 12 residues pruned to eliminate duplicates Z: 12 23.152 2.219 0.622 0.829 0.909 0.727 CA 1.605 12 residues pruned to eliminate duplicates Z: 9 17.748 2.072 0.719 0.844 0.875 0.750 CA 1.498 11 residues pruned to eliminate duplicates Z: 22 26.891 2.172 0.630 0.634 0.857 0.667 CB 1.706 22 residues pruned to eliminate duplicates Z: 10 19.374 2.098 0.555 0.867 1.000 0.778 CA 1.448 9 residues pruned to eliminate duplicates Z: 11 14.130 1.883 0.410 0.853 1.000 0.900 CA 1.243 11 residues pruned to eliminate duplicates Z: 20 33.964 2.315 0.670 0.654 0.947 0.632 CB 1.844 20 residues pruned to eliminate duplicates Z: 29 32.731 2.168 0.632 0.697 0.929 0.607 CA 1.573 18 residues pruned to eliminate duplicates Z: 10 13.822 2.142 0.473 0.872 1.000 1.000 CB 1.065 Z: 8 15.296 2.295 0.426 0.862 0.857 0.714 CB 1.513 8 residues pruned to eliminate duplicates Z: 11 14.555 1.932 0.771 0.887 0.900 0.700 CB 1.077 11 residues pruned to eliminate duplicates Z: 16 41.245 2.329 1.004 0.918 0.933 0.867 CA 1.724 17 residues pruned to eliminate duplicates Z: 10 17.286 2.074 0.611 0.801 0.889 0.667 CA 1.491 Z: 9 21.642 2.146 0.583 0.847 1.000 0.750 CB 1.673 10 residues pruned to eliminate duplicates Z: 8 11.310 1.846 0.594 0.881 0.857 0.714 CB 1.228 8 residues pruned to eliminate duplicates Z: 12 5.972 1.669 0.263 0.339 0.818 0.364 N 1.244 Z: 23 9.257 1.631 0.491 0.436 0.773 0.545 CB 1.122 9 residues pruned to eliminate duplicates Z: 8 7.905 1.838 0.528 0.557 1.000 0.857 CB 1.007 Z: 6 6.902 1.954 0.045 0.637 1.000 0.600 CB 1.330 Z: 12 15.951 1.913 0.353 0.823 1.000 0.818 CA 1.405 12 residues pruned to eliminate duplicates Z: 9 5.816 1.767 0.079 0.513 0.875 0.625 CB 1.217 9 residues pruned to eliminate duplicates Z: 16 10.734 1.858 0.297 0.420 0.867 0.533 CB 1.442 10 residues pruned to eliminate duplicates Z: 10 14.437 1.874 0.571 0.625 1.000 0.556 CB 1.453 10 residues pruned to eliminate duplicates Z: 17 16.224 1.843 0.528 0.614 1.000 0.750 CA 1.294 17 residues pruned to eliminate duplicates Z: 11 21.387 1.988 0.790 0.819 1.000 0.700 CA 1.441 10 residues pruned to eliminate duplicates Z: 11 14.553 2.025 0.241 0.781 1.000 0.700 CA 1.431 11 residues pruned to eliminate duplicates Z: 21 20.198 1.956 0.551 0.515 1.000 0.650 CB 1.467 21 residues pruned to eliminate duplicates Z: 20 35.319 2.276 0.742 0.762 0.947 0.632 CB 1.710 26 residues pruned to eliminate duplicates Z: 17 29.402 2.168 0.633 0.831 1.000 0.750 CA 1.560 17 residues pruned to eliminate duplicates Z: 10 10.841 1.883 0.230 0.863 0.778 0.667 CA 1.472 Z: 12 18.585 1.986 0.732 0.801 1.000 0.636 CB 1.252 10 residues pruned to eliminate duplicates Z: 10 13.005 2.203 0.251 0.881 0.778 0.778 CA 1.464 10 residues pruned to eliminate duplicates Z: 7 9.789 1.958 0.618 0.373 1.000 0.500 CB 1.446 8 residues pruned to eliminate duplicates Z: 17 14.874 1.967 0.288 0.561 0.875 0.562 CA 1.581 17 residues pruned to eliminate duplicates Z: 35 17.280 1.872 0.444 0.389 0.853 0.500 CB 1.446 35 residues pruned to eliminate duplicates Z: 10 12.116 2.209 0.211 0.853 0.778 0.667 CA 1.434 10 residues pruned to eliminate duplicates Z: 21 33.349 2.255 0.616 0.667 0.950 0.850 CB 1.846 21 residues pruned to eliminate duplicates Z: 6 6.359 1.943 0.324 0.473 0.800 0.800 CB 1.421 6 residues pruned to eliminate duplicates Z: 9 13.729 2.132 0.001 0.864 1.000 0.875 CB 1.668 9 residues pruned to eliminate duplicates Z: 9 3.578 1.874 0.202 0.213 0.625 0.500 CB 1.260 6 residues pruned to eliminate duplicates Z: 12 19.502 1.977 0.493 0.883 1.000 0.818 CA 1.441 12 residues pruned to eliminate duplicates Z: 11 17.532 1.992 0.804 0.822 1.000 0.900 CB 1.167 11 residues pruned to eliminate duplicates Z: 11 13.222 1.766 0.440 0.834 1.000 0.700 CA 1.232 11 residues pruned to eliminate duplicates Z: 10 16.838 2.187 0.394 0.817 1.000 0.778 CA 1.398 10 residues pruned to eliminate duplicates Z: 18 12.299 1.839 0.622 0.488 0.765 0.647 CB 1.323 10 residues pruned to eliminate duplicates Z: 12 19.042 1.933 0.997 0.760 0.909 0.636 CB 1.298 12 residues pruned to eliminate duplicates Z: 9 13.700 2.138 0.201 0.847 1.000 0.875 CA 1.401 9 residues pruned to eliminate duplicates Z: 11 16.807 2.051 0.425 0.796 1.000 0.700 CA 1.404 10 residues pruned to eliminate duplicates Z: 11 19.254 1.943 0.892 0.917 1.000 1.000 CB 1.169 11 residues pruned to eliminate duplicates Z: 9 11.847 2.084 0.483 0.904 0.875 0.875 CB 1.104 9 residues pruned to eliminate duplicates Z: 28 33.451 2.199 0.700 0.713 0.963 0.704 CA 1.475 28 residues pruned to eliminate duplicates Z: 12 19.130 1.891 0.677 0.859 1.000 0.818 CA 1.338 12 residues pruned to eliminate duplicates Z: 10 5.336 1.638 0.421 0.441 0.889 0.444 CB 0.914 Z: 10 12.769 1.950 0.233 0.817 1.000 0.444 CA 1.345 10 residues pruned to eliminate duplicates Z: 21 31.353 2.277 0.549 0.652 0.950 0.650 CB 1.817 21 residues pruned to eliminate duplicates Z: 10 4.675 1.596 0.199 0.282 0.778 0.333 O 1.339 Z: 10 17.574 2.049 0.490 0.845 1.000 0.778 CB 1.427 10 residues pruned to eliminate duplicates Z: 9 8.267 1.873 0.277 0.606 0.875 0.750 CB 1.263 Z: 18 29.052 2.150 0.734 0.815 0.941 0.529 CB 1.526 18 residues pruned to eliminate duplicates Z: 10 18.585 2.144 0.293 0.865 1.000 0.778 CB 1.637 11 residues pruned to eliminate duplicates Z: 8 6.039 1.792 0.069 0.555 0.857 0.571 N 1.318 Z: 17 29.652 2.217 0.640 0.826 0.938 0.875 CB 1.640 17 residues pruned to eliminate duplicates Z: 11 12.538 2.040 0.343 0.783 0.900 0.500 CA 1.253 11 residues pruned to eliminate duplicates Z: 18 18.950 1.951 0.664 0.596 0.882 0.588 N 1.464 10 residues pruned to eliminate duplicates Z: 10 14.600 2.110 0.026 0.861 1.000 1.000 CB 1.652 10 residues pruned to eliminate duplicates Z: 10 18.143 2.196 0.465 0.872 0.889 0.778 CA 1.542 11 residues pruned to eliminate duplicates Z: 11 13.854 2.012 0.068 0.837 1.000 0.700 CB 1.525 11 residues pruned to eliminate duplicates Z: 11 15.014 1.992 0.213 0.842 1.000 0.700 CA 1.465 11 residues pruned to eliminate duplicates Z: 10 14.320 1.929 0.485 0.784 0.889 0.333 N 1.460 10 residues pruned to eliminate duplicates Z: 8 11.657 1.830 0.574 0.904 1.000 1.000 CA 1.090 8 residues pruned to eliminate duplicates Z: 10 12.173 1.858 0.386 0.763 0.889 0.667 CB 1.404 10 residues pruned to eliminate duplicates Z: 15 6.327 1.605 0.439 0.375 0.929 0.500 CB 0.901 Z: 10 10.886 1.633 0.459 0.789 1.000 0.667 CA 1.181 10 residues pruned to eliminate duplicates Z: 8 9.743 2.050 0.338 0.733 0.857 0.714 CB 1.270 8 residues pruned to eliminate duplicates Z: 10 6.575 1.617 0.250 0.435 1.000 0.556 CB 1.160 8 residues pruned to eliminate duplicates Z: 7 5.819 2.065 0.070 0.459 0.833 0.333 N 1.346 5 residues pruned to eliminate duplicates Z: 8 13.133 2.008 0.530 0.714 0.857 0.714 CB 1.553 8 residues pruned to eliminate duplicates Z: 7 12.405 1.884 0.610 0.621 1.000 0.833 CA 1.489 7 residues pruned to eliminate duplicates Z: 10 11.630 2.026 0.372 0.659 0.889 0.667 CA 1.354 10 residues pruned to eliminate duplicates Z: 7 5.706 1.874 0.338 0.503 0.833 0.500 CB 1.112 Z: 10 21.055 2.068 0.679 0.856 1.000 1.000 CA 1.490 10 residues pruned to eliminate duplicates Z: 12 20.396 2.353 0.277 0.660 1.000 0.818 CA 1.765 12 residues pruned to eliminate duplicates Z: 17 9.949 1.761 0.380 0.483 0.875 0.688 CB 1.191 11 residues pruned to eliminate duplicates Z: 9 8.234 1.923 0.023 0.787 0.875 0.750 CA 1.314 9 residues pruned to eliminate duplicates Z: 9 14.384 1.851 0.950 0.639 0.875 0.875 CB 1.414 9 residues pruned to eliminate duplicates Z: 10 16.318 2.157 0.362 0.846 0.889 0.667 CA 1.548 10 residues pruned to eliminate duplicates Z: 6 4.428 1.636 0.380 0.683 0.800 0.800 N 0.926 Z: 9 13.575 2.138 0.074 0.841 1.000 0.875 CB 1.559 9 residues pruned to eliminate duplicates Z: 7 3.318 1.761 0.224 0.663 0.667 0.667 CB 0.811 Z: 10 17.360 2.037 0.437 0.804 1.000 0.667 CA 1.515 10 residues pruned to eliminate duplicates Z: 20 17.468 2.031 0.377 0.510 0.895 0.421 CB 1.586 20 residues pruned to eliminate duplicates Z: 11 15.412 2.073 0.142 0.854 1.000 0.800 CA 1.520 11 residues pruned to eliminate duplicates Z: 11 15.753 2.074 0.273 0.791 1.000 0.800 CB 1.461 11 residues pruned to eliminate duplicates Z: 16 14.411 1.911 0.409 0.439 0.867 0.533 N 1.698 10 residues pruned to eliminate duplicates Z: 10 11.736 1.895 0.110 0.894 1.000 0.667 CA 1.334 10 residues pruned to eliminate duplicates Z: 11 5.136 1.560 0.404 0.487 0.700 0.500 CB 1.073 Z: 7 5.235 1.614 0.221 0.450 0.833 0.667 N 1.371 7 residues pruned to eliminate duplicates Z: 8 10.270 1.744 0.695 0.528 0.857 0.571 CB 1.491 8 residues pruned to eliminate duplicates Z: 7 11.430 1.745 0.514 0.733 1.000 0.833 O 1.432 7 residues pruned to eliminate duplicates Z: 6 3.363 1.494 -0.109 0.522 1.000 0.800 CB 1.106 7 residues pruned to eliminate duplicates Z: 9 5.765 1.648 0.101 0.518 0.875 0.750 CA 1.261 7 residues pruned to eliminate duplicates Z: 9 4.661 1.948 -0.205 0.499 0.875 0.500 CB 1.217 9 residues pruned to eliminate duplicates Z: 22 19.246 1.882 0.621 0.482 0.905 0.619 CB 1.550 22 residues pruned to eliminate duplicates Z: 12 20.714 2.276 0.320 0.678 1.000 0.455 CB 1.764 12 residues pruned to eliminate duplicates Z: 11 28.413 2.243 0.833 0.869 1.000 0.500 CB 1.596 11 residues pruned to eliminate duplicates Z: 9 19.229 2.286 0.372 0.886 1.000 0.875 CA 1.564 9 residues pruned to eliminate duplicates Z: 17 13.926 1.926 0.098 0.675 1.000 0.812 CB 1.402 12 residues pruned to eliminate duplicates Z: 11 12.024 2.009 0.584 0.737 0.900 0.500 CA 1.073 11 residues pruned to eliminate duplicates Z: 6 10.644 1.748 1.120 0.654 0.800 0.800 CA 1.391 6 residues pruned to eliminate duplicates Z: 13 24.665 2.066 0.686 0.858 1.000 0.667 CA 1.505 12 residues pruned to eliminate duplicates Z: 6 8.264 2.237 -0.013 0.627 1.000 0.600 N 1.485 6 residues pruned to eliminate duplicates Z: 11 18.188 2.013 0.743 0.597 0.900 0.400 CB 1.659 11 residues pruned to eliminate duplicates Z: 7 6.872 1.740 0.444 0.540 0.833 0.500 CB 1.288 Z: 9 6.360 1.680 0.085 0.534 0.875 0.625 CB 1.364 9 residues pruned to eliminate duplicates Z: 15 8.727 1.965 0.353 0.539 0.929 0.643 CB 0.909 15 residues pruned to eliminate duplicates Z: 13 22.643 1.972 0.989 0.705 0.917 0.583 CB 1.508 13 residues pruned to eliminate duplicates Z: 23 15.472 1.927 0.495 0.473 0.818 0.545 CA 1.439 23 residues pruned to eliminate duplicates Z: 10 20.320 2.070 0.442 0.861 1.000 0.889 CA 1.668 9 residues pruned to eliminate duplicates Z: 8 7.724 1.836 0.282 0.606 0.857 0.571 CB 1.309 8 residues pruned to eliminate duplicates Z: 6 5.139 1.712 0.053 0.473 1.000 0.800 CA 1.310 Z: 12 4.733 1.525 -0.029 0.444 0.818 0.545 CB 1.248 Z: 11 18.321 2.073 0.567 0.859 1.000 0.900 CB 1.312 11 residues pruned to eliminate duplicates Z: 7 3.045 1.704 0.313 0.389 0.833 0.667 CB 0.749 7 residues pruned to eliminate duplicates Z: 6 2.524 1.289 0.137 0.704 0.800 0.600 N 0.799 Z: 12 22.673 1.930 0.982 0.897 0.909 0.727 CA 1.407 12 residues pruned to eliminate duplicates Z: 9 4.934 1.751 0.064 0.355 0.875 0.375 O 1.251 9 residues pruned to eliminate duplicates Z: 6 7.026 1.700 0.193 0.573 1.000 0.600 O 1.442 6 residues pruned to eliminate duplicates Z: 17 16.987 1.980 0.352 0.609 0.938 0.750 N 1.527 17 residues pruned to eliminate duplicates Z: 7 9.797 1.677 0.474 0.738 1.000 0.833 CB 1.307 8 residues pruned to eliminate duplicates Z: 10 12.688 1.993 0.757 0.884 1.000 0.778 CB 0.873 10 residues pruned to eliminate duplicates Z: 6 3.470 1.562 0.151 0.622 1.000 0.400 CB 0.769 6 residues pruned to eliminate duplicates Z: 16 14.025 1.977 0.278 0.391 1.000 0.400 CB 1.609 16 residues pruned to eliminate duplicates Z: 10 14.289 1.950 0.421 0.876 1.000 0.778 CA 1.249 10 residues pruned to eliminate duplicates Z: 7 2.227 1.530 0.250 0.246 0.833 0.333 N 0.764 Z: 11 18.961 2.163 0.709 0.587 1.000 0.500 CB 1.492 11 residues pruned to eliminate duplicates Z: 7 3.191 1.596 0.328 0.341 1.000 0.333 CB 0.731 Z: 10 15.661 2.003 0.512 0.894 1.000 1.000 CB 1.237 10 residues pruned to eliminate duplicates Z: 7 7.100 1.798 0.094 0.677 1.000 0.667 CB 1.252 7 residues pruned to eliminate duplicates Z: 10 7.531 1.894 0.152 0.638 0.889 0.333 N 1.137 11 residues pruned to eliminate duplicates Z: 6 3.666 1.316 0.211 0.672 0.800 0.800 O 1.098 Z: 10 17.017 1.869 0.544 0.832 1.000 0.556 N 1.475 10 residues pruned to eliminate duplicates Z: 16 17.141 2.131 0.313 0.507 0.867 0.733 CB 1.812 16 residues pruned to eliminate duplicates Z: 17 7.713 1.688 0.372 0.433 0.812 0.625 CB 1.098 18 residues pruned to eliminate duplicates Z: 19 9.087 1.546 0.364 0.460 0.944 0.611 CB 1.120 19 residues pruned to eliminate duplicates 6 0.773 1.134 0.314 0.293 0.600 0.400 CB 0.487 ? Z: 7 2.833 1.503 0.372 0.345 0.667 0.333 N 0.995 Z: 9 8.398 1.727 0.088 0.634 1.000 0.875 CB 1.393 Z: 7 5.410 1.675 0.300 0.543 0.833 0.667 CB 1.167 Z: 24 27.315 2.085 0.750 0.581 0.913 0.609 CB 1.582 24 residues pruned to eliminate duplicates Z: 10 12.398 1.974 0.354 0.851 0.889 0.778 CA 1.288 10 residues pruned to eliminate duplicates Z: 17 34.426 2.176 0.880 0.850 1.000 0.625 CA 1.558 18 residues pruned to eliminate duplicates Z: 6 9.934 2.014 0.229 0.621 1.000 0.800 CA 1.600 6 residues pruned to eliminate duplicates Z: 15 11.244 1.942 0.155 0.681 0.857 0.857 CA 1.323 15 residues pruned to eliminate duplicates Z: 8 3.177 1.606 0.398 0.534 0.857 0.714 CB 0.603 8 residues pruned to eliminate duplicates Z: 6 10.448 1.792 0.808 0.829 1.000 0.800 N 1.085 6 residues pruned to eliminate duplicates Z: 17 8.775 1.716 0.490 0.564 0.875 0.625 CB 0.922 10 residues pruned to eliminate duplicates Z: 10 7.469 1.612 0.517 0.488 0.778 0.778 CB 1.326 10 residues pruned to eliminate duplicates Z: 6 3.083 1.363 0.661 0.697 0.600 0.400 N 0.848 Z: 6 12.774 1.955 0.712 0.761 1.000 0.800 CA 1.353 6 residues pruned to eliminate duplicates Z: 6 4.259 1.562 0.816 0.591 0.800 0.600 CB 0.769 Z: 9 15.409 1.999 0.645 0.677 0.875 0.625 CA 1.609 9 residues pruned to eliminate duplicates Z: 14 6.297 1.614 0.254 0.466 0.923 0.769 CB 0.968 14 residues pruned to eliminate duplicates Z: 10 6.097 1.643 0.248 0.546 0.778 0.667 CB 1.219 10 residues pruned to eliminate duplicates Z: 10 5.770 1.601 0.377 0.312 0.778 0.556 O 1.382 Z: 7 2.635 1.505 0.240 0.250 0.667 0.333 CB 1.153 7 1.673 1.257 0.593 0.436 0.667 0.667 CB 0.546 ? Z: 9 7.294 2.021 0.091 0.845 0.875 0.875 CA 0.994 9 residues pruned to eliminate duplicates Z: 9 5.010 1.551 0.412 0.507 0.750 0.750 CB 1.071 Z: 11 17.273 1.980 0.551 0.839 0.900 0.900 CB 1.476 11 residues pruned to eliminate duplicates Z: 10 3.723 1.427 0.093 0.438 0.889 0.556 CB 0.954 Z: 8 8.792 1.868 0.104 0.560 1.000 0.571 CB 1.519 8 residues pruned to eliminate duplicates Z: 10 17.065 2.019 0.831 0.922 1.000 0.778 CB 1.082 10 residues pruned to eliminate duplicates Z: 11 12.716 1.991 0.119 0.785 1.000 0.700 CA 1.405 11 residues pruned to eliminate duplicates Z: 19 12.390 1.948 0.419 0.477 0.833 0.611 CA 1.298 19 residues pruned to eliminate duplicates Z: 8 10.379 1.913 0.600 0.610 0.857 0.286 CA 1.347 8 residues pruned to eliminate duplicates Z: 7 6.295 1.652 0.160 0.519 1.000 0.667 O 1.317 7 residues pruned to eliminate duplicates Z: 13 7.669 1.734 0.622 0.560 0.833 0.667 CB 0.891 13 residues pruned to eliminate duplicates Z: 7 7.871 1.790 0.597 0.641 0.833 0.500 CB 1.181 Z: 11 13.634 1.884 0.545 0.819 0.900 0.600 CB 1.248 11 residues pruned to eliminate duplicates Z: 10 5.538 1.776 0.153 0.400 1.000 0.444 CB 1.002 10 residues pruned to eliminate duplicates Z: 8 3.352 1.707 0.139 0.479 0.714 0.714 CB 0.932 8 residues pruned to eliminate duplicates Z: 11 17.099 2.002 0.486 0.884 1.000 0.700 CA 1.313 11 residues pruned to eliminate duplicates Z: 10 21.990 1.995 0.897 0.814 1.000 0.556 CB 1.474 11 residues pruned to eliminate duplicates Z: 7 5.125 1.480 0.490 0.569 0.833 0.667 N 1.065 Z: 6 6.927 1.662 0.526 0.753 1.000 0.600 CB 0.975 Z: 6 2.564 1.444 0.506 0.293 0.600 0.400 O 1.108 Z: 16 19.357 2.056 0.631 0.583 0.933 0.667 CA 1.475 16 residues pruned to eliminate duplicates Z: 6 3.733 1.782 0.817 0.339 0.600 0.200 CB 1.024 Z: 13 3.768 1.385 0.172 0.237 0.750 0.417 CA 1.213 13 residues pruned to eliminate duplicates Z: 12 19.320 2.010 0.707 0.858 1.000 1.000 CB 1.251 12 residues pruned to eliminate duplicates Z: 15 8.024 1.595 0.547 0.529 0.857 0.714 CB 0.985 15 residues pruned to eliminate duplicates 7 1.773 1.367 -0.101 0.148 0.833 0.167 CB 1.091 ? 7 1.520 1.057 0.022 0.405 0.833 0.500 CB 0.762 ? Z: 8 6.542 1.625 0.308 0.395 1.000 0.429 N 1.299 6 0.848 0.920 0.440 0.381 0.600 0.400 N 0.542 ? Z: 11 15.883 1.958 0.551 0.885 1.000 0.900 CB 1.194 11 residues pruned to eliminate duplicates Z: 12 24.675 2.106 0.963 0.730 0.909 0.818 CA 1.610 10 residues pruned to eliminate duplicates Z: 7 6.607 1.654 0.265 0.709 0.833 0.500 CB 1.279 7 residues pruned to eliminate duplicates Z: 8 11.138 1.954 0.104 0.882 1.000 1.000 CA 1.411 8 residues pruned to eliminate duplicates Z: 9 3.197 1.734 -0.134 0.230 0.750 0.250 CB 1.375 9 residues pruned to eliminate duplicates Z: 7 3.622 1.478 0.625 0.435 0.833 0.500 CB 0.790 Z: 20 22.427 1.997 0.682 0.725 0.842 0.474 CA 1.485 20 residues pruned to eliminate duplicates Z: 7 2.895 1.590 -0.207 0.547 1.000 0.333 CB 0.896 Z: 6 4.760 1.629 -0.103 0.698 1.000 0.800 CB 1.215 Z: 11 10.381 1.853 0.521 0.523 1.000 0.500 CA 1.138 17 residues pruned to eliminate duplicates Z: 8 3.261 1.481 0.509 0.399 0.714 0.571 CB 0.859 Z: 7 14.584 1.988 0.792 0.684 1.000 1.000 CB 1.412 7 residues pruned to eliminate duplicates Z: 14 14.182 1.937 0.488 0.622 0.923 0.769 CA 1.317 14 residues pruned to eliminate duplicates Z: 9 3.144 1.550 0.064 0.392 0.750 0.625 CB 1.007 9 residues pruned to eliminate duplicates Z: 7 2.121 1.412 0.076 0.279 0.667 0.500 CB 1.098 Z: 6 2.461 1.181 0.469 0.560 1.000 0.600 CB 0.599 Z: 11 9.764 1.781 0.213 0.682 0.900 0.700 CB 1.344 11 residues pruned to eliminate duplicates Z: 12 5.685 1.510 0.228 0.515 0.909 0.545 CB 1.001 9 residues pruned to eliminate duplicates Z: 9 11.064 2.047 0.340 0.601 1.000 0.500 CA 1.294 9 residues pruned to eliminate duplicates Z: 9 12.729 1.733 0.635 0.760 1.000 0.875 CA 1.261 8 residues pruned to eliminate duplicates Z: 8 3.965 1.356 0.553 0.321 0.857 0.571 CB 1.011 Using tripeptides from previous cycle as seeds Z: 6 2.946 1.524 -0.236 0.466 1.000 0.600 CA 1.172 6 residues pruned to eliminate duplicates Z: 8 9.075 1.872 0.508 0.595 0.857 0.571 CB 1.294 8 residues pruned to eliminate duplicates Z: 9 9.648 1.827 0.370 0.584 0.875 0.625 CA 1.437 9 residues pruned to eliminate duplicates Z: 13 8.046 1.661 0.553 0.420 0.750 0.583 N 1.305 13 residues pruned to eliminate duplicates Z: 10 5.548 1.833 0.199 0.484 0.778 0.556 CB 1.100 10 residues pruned to eliminate duplicates Z: 8 9.356 1.904 0.355 0.589 1.000 0.714 CB 1.258 Z: 6 3.283 1.446 0.410 0.446 0.800 0.600 N 0.951 6 residues pruned to eliminate duplicates Z: 12 6.359 1.665 0.309 0.502 0.909 0.727 CB 0.966 12 residues pruned to eliminate duplicates Z: 8 7.436 1.884 0.180 0.380 1.000 0.714 CB 1.438 Z: 11 19.027 2.064 0.756 0.857 1.000 0.800 CB 1.223 11 residues pruned to eliminate duplicates Z: 11 17.070 2.072 0.412 0.862 1.000 0.900 CA 1.356 11 residues pruned to eliminate duplicates Z: 12 12.657 1.985 0.577 0.602 0.909 0.818 CB 1.217 12 residues pruned to eliminate duplicates Z: 21 13.370 1.864 0.394 0.564 0.900 0.500 CB 1.201 12 residues pruned to eliminate duplicates Z: 10 18.490 2.190 0.637 0.809 1.000 0.556 CB 1.314 10 residues pruned to eliminate duplicates Z: 13 13.886 1.940 0.770 0.644 1.000 0.500 CB 1.020 13 residues pruned to eliminate duplicates Z: 12 14.600 1.968 0.553 0.702 1.000 0.818 CB 1.198 12 residues pruned to eliminate duplicates Z: 11 13.837 2.060 0.889 0.624 0.900 0.700 CB 1.112 11 residues pruned to eliminate duplicates Z: 16 12.476 1.779 0.542 0.600 0.933 0.533 CB 1.144 13 residues pruned to eliminate duplicates Z: 6 3.326 1.549 -0.031 0.341 1.000 0.400 CA 1.178 6 residues pruned to eliminate duplicates Z: 19 7.632 1.629 0.275 0.328 0.889 0.611 CB 1.177 19 residues pruned to eliminate duplicates Z: 6 3.220 1.291 0.449 0.329 1.000 0.600 CB 0.928 6 residues pruned to eliminate duplicates Z: 25 14.508 1.882 0.334 0.480 0.958 0.500 CA 1.256 47 residues pruned to eliminate duplicates Z: 21 17.079 1.934 0.365 0.552 1.000 0.700 CA 1.375 21 residues pruned to eliminate duplicates Z: 22 15.950 1.901 0.486 0.486 0.857 0.619 CB 1.458 22 residues pruned to eliminate duplicates Z: 21 13.527 1.823 0.416 0.524 0.950 0.600 CA 1.204 21 residues pruned to eliminate duplicates Z: 11 12.632 2.037 0.359 0.777 0.900 0.700 CA 1.255 11 residues pruned to eliminate duplicates Z: 11 17.574 2.112 0.616 0.792 1.000 0.700 CA 1.260 11 residues pruned to eliminate duplicates Z: 11 15.573 2.085 0.499 0.718 1.000 0.800 CA 1.294 11 residues pruned to eliminate duplicates Z: 12 15.036 1.974 0.788 0.559 0.818 0.636 CA 1.482 12 residues pruned to eliminate duplicates Z: 11 16.298 2.100 0.757 0.684 0.900 0.600 CA 1.311 11 residues pruned to eliminate duplicates Z: 14 14.229 1.862 0.717 0.634 0.846 0.692 CA 1.286 14 residues pruned to eliminate duplicates Z: 12 15.808 2.021 0.506 0.721 0.909 0.636 CA 1.411 12 residues pruned to eliminate duplicates Z: 10 22.908 2.093 0.796 0.868 1.000 0.889 CA 1.485 10 residues pruned to eliminate duplicates Z: 10 10.617 1.989 0.082 0.804 1.000 0.889 CA 1.261 10 residues pruned to eliminate duplicates Z: 11 14.962 1.933 0.675 0.793 0.900 0.800 CB 1.256 11 residues pruned to eliminate duplicates Z: 9 14.174 2.115 0.675 0.754 0.875 0.625 CB 1.289 9 residues pruned to eliminate duplicates Z: 16 11.365 1.794 0.570 0.686 0.867 0.733 CB 1.014 11 residues pruned to eliminate duplicates Z: 10 16.506 2.022 0.683 0.861 1.000 0.889 CB 1.188 16 residues pruned to eliminate duplicates Z: 10 17.933 2.042 0.701 0.900 1.000 1.000 CB 1.229 10 residues pruned to eliminate duplicates Z: 10 19.087 2.046 0.846 0.903 1.000 0.889 CB 1.201 10 residues pruned to eliminate duplicates Z: 6 3.690 1.737 0.527 0.311 0.800 0.600 CB 0.958 6 residues pruned to eliminate duplicates Z: 16 18.602 1.973 0.464 0.616 0.933 0.667 N 1.596 17 residues pruned to eliminate duplicates Z: 6 4.284 1.611 0.582 0.429 0.800 0.600 CA 1.012 6 residues pruned to eliminate duplicates Z: 8 16.264 2.021 0.925 0.692 0.857 0.857 N 1.546 8 residues pruned to eliminate duplicates Z: 17 21.489 2.012 0.568 0.539 1.000 0.688 CA 1.639 17 residues pruned to eliminate duplicates Z: 7 5.602 1.610 0.344 0.394 1.000 0.333 CA 1.182 7 residues pruned to eliminate duplicates Z: 17 18.027 2.009 0.431 0.636 0.938 0.625 N 1.472 17 residues pruned to eliminate duplicates Z: 10 7.559 1.909 0.240 0.542 0.778 0.667 N 1.313 10 residues pruned to eliminate duplicates Z: 12 10.868 1.921 0.233 0.717 0.909 0.727 CA 1.251 12 residues pruned to eliminate duplicates Z: 12 14.244 2.008 0.433 0.705 0.909 0.455 CA 1.363 12 residues pruned to eliminate duplicates Z: 12 13.962 1.976 0.452 0.729 0.909 0.545 CA 1.314 12 residues pruned to eliminate duplicates Z: 10 19.649 2.232 0.577 0.767 1.000 0.556 CA 1.468 11 residues pruned to eliminate duplicates Z: 10 18.583 2.219 0.453 0.835 0.889 0.778 CA 1.619 9 residues pruned to eliminate duplicates Z: 10 17.502 2.200 1.007 0.824 0.667 0.556 CA 1.497 10 residues pruned to eliminate duplicates Z: 12 15.909 2.019 0.428 0.660 1.000 0.545 CA 1.435 12 residues pruned to eliminate duplicates Z: 11 16.313 2.081 0.436 0.806 1.000 0.700 CA 1.321 11 residues pruned to eliminate duplicates Z: 16 20.997 2.093 0.496 0.567 0.933 0.533 CB 1.739 16 residues pruned to eliminate duplicates Z: 16 22.384 2.132 0.370 0.607 1.000 0.667 CB 1.786 27 residues pruned to eliminate duplicates Z: 10 14.234 1.652 0.900 0.773 1.000 0.778 CB 1.188 8 residues pruned to eliminate duplicates Z: 7 11.357 2.014 0.580 0.839 0.833 0.667 CB 1.306 7 residues pruned to eliminate duplicates Z: 18 21.278 2.048 0.423 0.578 0.941 0.471 CB 1.746 18 residues pruned to eliminate duplicates Z: 15 21.289 2.152 0.308 0.589 1.000 0.571 N 1.856 15 residues pruned to eliminate duplicates Z: 24 20.034 1.995 0.414 0.477 0.913 0.391 CB 1.659 23 residues pruned to eliminate duplicates Z: 7 6.989 1.622 0.872 0.471 0.833 0.333 N 1.161 7 residues pruned to eliminate duplicates Z: 22 20.717 1.934 0.505 0.489 0.905 0.524 CB 1.736 24 residues pruned to eliminate duplicates Z: 14 12.797 1.997 0.089 0.676 0.923 0.769 CA 1.503 14 residues pruned to eliminate duplicates Z: 13 15.789 2.058 0.129 0.658 1.000 0.667 CA 1.693 13 residues pruned to eliminate duplicates Z: 16 15.581 2.039 0.288 0.549 0.933 0.667 CA 1.565 16 residues pruned to eliminate duplicates Z: 15 12.855 2.014 0.410 0.515 0.857 0.643 CA 1.390 15 residues pruned to eliminate duplicates Z: 17 17.249 1.975 0.385 0.546 0.938 0.875 CB 1.608 17 residues pruned to eliminate duplicates Z: 12 13.012 2.008 0.106 0.794 1.000 0.818 CA 1.365 12 residues pruned to eliminate duplicates Z: 17 18.126 1.989 0.354 0.616 1.000 0.750 CA 1.508 17 residues pruned to eliminate duplicates Z: 10 15.781 2.141 0.076 0.837 1.000 1.000 CB 1.708 10 residues pruned to eliminate duplicates Z: 34 22.936 1.967 0.502 0.501 0.909 0.485 CB 1.485 43 residues pruned to eliminate duplicates Z: 10 18.448 2.129 0.400 0.779 1.000 0.556 CB 1.614 10 residues pruned to eliminate duplicates Z: 12 18.404 2.067 0.356 0.785 1.000 0.727 CA 1.542 12 residues pruned to eliminate duplicates 6 1.760 1.711 0.432 0.184 0.800 0.200 CA 0.587 ? Z: 12 19.429 2.091 0.462 0.692 1.000 0.364 CA 1.607 12 residues pruned to eliminate duplicates Z: 13 20.357 2.341 0.438 0.574 0.917 0.750 CB 1.773 15 residues pruned to eliminate duplicates Z: 10 17.681 2.040 0.558 0.825 0.889 0.667 CA 1.575 10 residues pruned to eliminate duplicates Z: 13 19.007 2.329 0.285 0.571 0.917 0.833 CA 1.867 13 residues pruned to eliminate duplicates Z: 13 20.522 2.316 0.427 0.590 0.917 0.833 CA 1.794 13 residues pruned to eliminate duplicates Z: 14 16.374 2.207 0.421 0.557 0.846 0.692 CA 1.619 14 residues pruned to eliminate duplicates Z: 16 15.126 2.177 0.494 0.497 0.800 0.667 CB 1.505 16 residues pruned to eliminate duplicates Z: 14 16.527 2.184 0.525 0.530 0.846 0.769 CA 1.579 14 residues pruned to eliminate duplicates Z: 11 11.308 1.853 0.531 0.681 0.800 0.400 CA 1.334 11 residues pruned to eliminate duplicates Z: 11 13.758 1.888 0.484 0.784 1.000 0.500 CB 1.210 11 residues pruned to eliminate duplicates Z: 10 13.582 1.930 0.472 0.735 0.889 0.667 CA 1.451 10 residues pruned to eliminate duplicates Z: 10 15.384 1.915 0.648 0.808 0.889 0.333 CA 1.399 10 residues pruned to eliminate duplicates Z: 12 10.326 1.705 0.658 0.587 0.818 0.455 CB 1.237 12 residues pruned to eliminate duplicates Z: 11 10.723 1.736 0.672 0.617 0.900 0.600 CA 1.162 11 residues pruned to eliminate duplicates Z: 10 16.584 1.916 0.716 0.768 1.000 0.444 CB 1.326 10 residues pruned to eliminate duplicates Z: 11 12.773 1.691 0.710 0.738 0.900 0.600 CB 1.254 11 residues pruned to eliminate duplicates Z: 22 30.891 2.281 0.553 0.635 0.857 0.667 CB 1.957 21 residues pruned to eliminate duplicates Z: 6 4.619 1.593 0.662 0.279 1.000 0.600 CB 1.001 7 residues pruned to eliminate duplicates Z: 8 5.941 1.655 0.548 0.464 0.857 0.429 CB 1.061 8 residues pruned to eliminate duplicates Z: 19 28.277 2.316 0.400 0.687 0.944 0.667 CB 1.833 19 residues pruned to eliminate duplicates Z: 21 29.090 2.237 0.514 0.639 0.900 0.750 CB 1.872 21 residues pruned to eliminate duplicates Z: 20 36.852 2.342 0.623 0.706 0.947 0.632 CB 1.947 20 residues pruned to eliminate duplicates Z: 22 34.417 2.306 0.656 0.668 0.905 0.619 CB 1.861 22 residues pruned to eliminate duplicates Z: 19 32.760 2.343 0.566 0.691 0.944 0.722 CA 1.871 19 residues pruned to eliminate duplicates Z: 20 34.557 2.340 0.583 0.677 0.947 0.684 CB 1.918 20 residues pruned to eliminate duplicates Z: 27 25.060 2.073 0.605 0.584 0.885 0.654 CB 1.541 27 residues pruned to eliminate duplicates Z: 21 36.384 2.359 0.672 0.643 0.950 0.700 CB 1.899 21 residues pruned to eliminate duplicates Z: 21 35.320 2.320 0.711 0.684 0.950 0.700 CB 1.768 21 residues pruned to eliminate duplicates Z: 11 25.927 2.301 0.697 0.821 0.900 0.800 CA 1.766 11 residues pruned to eliminate duplicates Z: 22 33.723 2.251 0.632 0.705 0.952 0.762 CB 1.745 22 residues pruned to eliminate duplicates Z: 23 29.808 2.254 0.612 0.635 0.864 0.636 CA 1.784 23 residues pruned to eliminate duplicates Z: 31 26.567 2.024 0.607 0.561 0.900 0.667 CB 1.562 21 residues pruned to eliminate duplicates Z: 6 2.758 1.749 0.044 0.547 0.600 0.400 CB 1.075 6 residues pruned to eliminate duplicates Z: 6 4.905 1.508 -0.044 0.755 1.000 0.800 CB 1.212 7 residues pruned to eliminate duplicates Z: 6 4.786 1.787 0.135 0.367 1.000 0.200 CB 1.217 5 residues pruned to eliminate duplicates Z: 11 20.303 2.034 0.752 0.804 0.900 0.700 CB 1.536 11 residues pruned to eliminate duplicates Z: 11 16.132 2.014 0.460 0.737 0.900 0.700 CB 1.558 11 residues pruned to eliminate duplicates Z: 11 19.141 2.017 0.704 0.746 0.900 0.700 CA 1.570 10 residues pruned to eliminate duplicates Z: 11 14.208 1.960 0.272 0.813 1.000 0.800 CA 1.372 11 residues pruned to eliminate duplicates Z: 10 15.009 1.995 0.486 0.713 0.889 0.778 CA 1.565 10 residues pruned to eliminate duplicates Z: 12 15.205 1.913 0.549 0.683 1.000 0.636 CA 1.308 12 residues pruned to eliminate duplicates Z: 11 20.055 2.083 0.687 0.703 1.000 0.300 CB 1.501 11 residues pruned to eliminate duplicates Z: 11 14.448 2.039 0.487 0.641 0.900 0.400 CA 1.467 11 residues pruned to eliminate duplicates Z: 29 35.128 2.194 0.670 0.730 1.000 0.679 CA 1.473 29 residues pruned to eliminate duplicates Z: 30 31.799 2.130 0.626 0.704 1.000 0.690 CA 1.415 30 residues pruned to eliminate duplicates Z: 16 13.680 2.094 0.310 0.550 0.867 0.600 CA 1.415 16 residues pruned to eliminate duplicates Z: 30 34.461 2.120 0.684 0.687 0.966 0.724 CA 1.565 30 residues pruned to eliminate duplicates Z: 29 35.402 2.184 0.535 0.753 1.000 0.714 CA 1.593 29 residues pruned to eliminate duplicates Z: 37 24.716 1.971 0.589 0.568 0.861 0.611 CA 1.430 37 residues pruned to eliminate duplicates Z: 10 14.080 2.091 0.324 0.656 1.000 0.667 CA 1.467 10 residues pruned to eliminate duplicates Z: 12 9.140 1.962 0.121 0.565 0.909 0.636 CA 1.294 12 residues pruned to eliminate duplicates Z: 29 34.994 2.191 0.634 0.694 1.000 0.571 CA 1.548 29 residues pruned to eliminate duplicates Z: 28 37.039 2.224 0.679 0.702 1.000 0.704 CA 1.588 28 residues pruned to eliminate duplicates Z: 30 33.535 2.163 0.709 0.697 0.931 0.759 CA 1.512 30 residues pruned to eliminate duplicates Z: 18 26.315 2.138 0.671 0.819 0.941 0.706 CA 1.439 18 residues pruned to eliminate duplicates Z: 29 37.260 2.215 0.766 0.701 0.964 0.714 CA 1.554 29 residues pruned to eliminate duplicates Z: 18 35.772 2.210 0.874 0.841 0.941 0.529 CA 1.660 18 residues pruned to eliminate duplicates Z: 29 34.822 2.163 0.681 0.636 1.000 0.500 CA 1.593 29 residues pruned to eliminate duplicates Z: 21 26.037 2.091 0.742 0.663 0.900 0.650 CA 1.527 21 residues pruned to eliminate duplicates Z: 29 32.562 2.190 0.664 0.650 0.964 0.429 CA 1.523 29 residues pruned to eliminate duplicates Z: 28 36.362 2.211 0.717 0.718 0.963 0.630 CA 1.572 28 residues pruned to eliminate duplicates Z: 27 35.997 2.249 0.653 0.717 0.962 0.615 CA 1.622 27 residues pruned to eliminate duplicates Z: 11 28.510 2.145 1.256 0.719 1.000 0.500 CA 1.528 11 residues pruned to eliminate duplicates Z: 27 25.498 2.136 0.742 0.511 0.885 0.346 CA 1.503 27 residues pruned to eliminate duplicates Z: 27 27.251 2.162 0.652 0.550 0.923 0.577 CA 1.545 27 residues pruned to eliminate duplicates Z: 15 23.635 2.263 0.722 0.656 0.857 0.500 CB 1.636 15 residues pruned to eliminate duplicates Z: 29 30.187 2.106 0.802 0.638 0.857 0.571 CB 1.542 29 residues pruned to eliminate duplicates Z: 27 26.497 2.156 0.548 0.579 0.923 0.500 CA 1.563 27 residues pruned to eliminate duplicates Z: 19 36.440 2.075 0.983 0.883 1.000 0.389 CB 1.510 18 residues pruned to eliminate duplicates Z: 18 37.784 2.199 1.074 0.881 1.000 0.706 CA 1.455 18 residues pruned to eliminate duplicates Z: 7 6.820 1.849 0.606 0.316 1.000 0.833 CA 1.149 7 residues pruned to eliminate duplicates Z: 22 16.908 1.884 0.706 0.463 0.905 0.429 CA 1.318 22 residues pruned to eliminate duplicates Z: 11 7.109 1.764 0.251 0.408 0.900 0.500 CB 1.246 9 residues pruned to eliminate duplicates Z: 7 5.675 1.367 0.581 0.767 1.000 0.500 N 0.847 5 residues pruned to eliminate duplicates 267 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 9 D: 10 E: 18 F: 24 G: 10 H: 26 I: 10 J: 32 K: 10 L: 10 M: 31 N: 6 O: 10 P: 29 Q: 12 R: 7 CC for partial structure against native data = 24.39 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.489, Connect. = 0.673 for dens.mod. cycle 1 = 0.300, Contrast = 0.554, Connect. = 0.699 for dens.mod. cycle 2 = 0.300, Contrast = 0.617, Connect. = 0.733 for dens.mod. cycle 3 = 0.300, Contrast = 0.609, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.606, Connect. = 0.738 for dens.mod. cycle 5 = 0.300, Contrast = 0.603, Connect. = 0.740 for dens.mod. cycle 6 = 0.300, Contrast = 0.601, Connect. = 0.743 for dens.mod. cycle 7 = 0.300, Contrast = 0.599, Connect. = 0.744 for dens.mod. cycle 8 = 0.300, Contrast = 0.598, Connect. = 0.746 for dens.mod. cycle 9 = 0.300, Contrast = 0.596, 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 479 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 23.688 2.241 0.581 0.857 1.000 0.889 CA 1.641 B: 11 28.206 2.345 0.641 0.854 1.000 0.900 CA 1.711 C: 9 24.942 2.381 0.764 0.823 0.875 0.750 N 1.813 10 residues pruned to eliminate duplicates D: 12 21.882 2.207 0.361 0.880 1.000 0.909 CA 1.591 12 residues pruned to eliminate duplicates E: 12 24.204 2.216 0.876 0.811 0.818 0.636 CA 1.636 12 residues pruned to eliminate duplicates F: 10 21.631 2.278 0.522 0.785 1.000 0.667 CA 1.618 10 residues pruned to eliminate duplicates G: 11 14.010 1.948 0.354 0.886 1.000 0.900 CA 1.212 H: 10 23.866 2.361 0.528 0.783 1.000 0.667 CA 1.719 10 residues pruned to eliminate duplicates I: 30 30.119 2.152 0.651 0.560 0.862 0.690 CB 1.722 11 residues pruned to eliminate duplicates J: 23 16.641 1.863 0.510 0.555 0.909 0.545 N 1.315 K: 10 28.558 2.347 0.724 0.897 0.889 0.889 CA 1.895 10 residues pruned to eliminate duplicates L: 13 23.382 2.087 0.747 0.779 0.917 0.667 CA 1.579 14 residues pruned to eliminate duplicates M: 11 13.994 2.187 0.327 0.783 0.800 0.700 CB 1.486 N: 10 18.711 2.035 0.601 0.795 1.000 0.889 CA 1.479 O: 12 29.685 2.231 0.721 0.878 1.000 0.727 CA 1.692 12 residues pruned to eliminate duplicates P: 11 16.250 1.911 0.416 0.864 1.000 0.900 CB 1.392 11 residues pruned to eliminate duplicates Q: 29 25.998 2.121 0.490 0.555 0.893 0.643 CB 1.650 29 residues pruned to eliminate duplicates R: 11 14.850 1.922 0.345 0.820 1.000 0.800 CA 1.376 10 residues pruned to eliminate duplicates S: 10 16.296 2.148 0.300 0.895 1.000 0.778 CA 1.394 11 residues pruned to eliminate duplicates T: 14 15.448 2.132 0.386 0.474 0.846 0.462 CA 1.760 14 residues pruned to eliminate duplicates U: 7 11.821 1.905 0.854 0.866 0.833 0.667 CB 1.200 V: 6 7.233 1.985 0.457 0.437 0.800 0.800 CB 1.491 W: 8 15.262 2.233 0.333 0.806 1.000 0.714 CA 1.484 X: 15 26.012 2.279 0.436 0.918 0.929 0.714 CA 1.613 9 residues pruned to eliminate duplicates Y: 9 4.856 1.773 0.292 0.388 0.875 0.875 CB 0.965 9 residues pruned to eliminate duplicates Z: 11 14.207 2.002 0.275 0.801 1.000 0.800 CA 1.353 Z: 9 18.420 2.234 0.423 0.837 1.000 0.875 CA 1.532 8 residues pruned to eliminate duplicates Z: 11 19.402 1.946 0.702 0.879 1.000 0.700 CB 1.343 10 residues pruned to eliminate duplicates Z: 22 27.969 2.240 0.562 0.619 0.905 0.714 CA 1.724 22 residues pruned to eliminate duplicates Z: 9 13.188 1.999 0.331 0.807 0.875 0.750 N 1.533 8 residues pruned to eliminate duplicates Z: 18 18.095 1.967 0.439 0.602 0.882 0.588 CB 1.595 19 residues pruned to eliminate duplicates Z: 10 7.510 1.943 0.201 0.494 0.889 0.444 CA 1.214 10 residues pruned to eliminate duplicates Z: 20 15.320 1.809 0.575 0.500 0.895 0.526 N 1.378 20 residues pruned to eliminate duplicates Z: 9 12.796 2.010 0.494 0.523 0.875 0.625 CB 1.683 Z: 10 20.292 2.287 0.538 0.770 0.889 0.444 CA 1.703 9 residues pruned to eliminate duplicates Z: 10 19.382 2.151 0.513 0.823 1.000 0.778 CA 1.500 11 residues pruned to eliminate duplicates Z: 9 10.551 1.975 0.362 0.757 0.750 0.625 CA 1.470 9 residues pruned to eliminate duplicates Z: 11 14.469 2.079 0.410 0.812 0.900 0.700 CB 1.322 11 residues pruned to eliminate duplicates Z: 6 16.327 2.130 0.637 0.648 1.000 1.000 CA 1.824 8 residues pruned to eliminate duplicates Z: 9 18.109 2.120 0.450 0.827 1.000 0.750 N 1.570 9 residues pruned to eliminate duplicates Z: 12 20.405 2.226 0.493 0.837 0.909 0.636 CA 1.524 12 residues pruned to eliminate duplicates Z: 13 23.843 2.018 0.779 0.859 1.000 0.500 CB 1.410 Z: 12 15.471 1.863 0.546 0.796 0.909 0.818 CA 1.374 12 residues pruned to eliminate duplicates Z: 15 31.475 2.276 0.670 0.932 0.929 0.857 CA 1.664 16 residues pruned to eliminate duplicates Z: 10 20.058 2.250 0.641 0.858 0.778 0.778 N 1.714 10 residues pruned to eliminate duplicates Z: 12 10.030 1.822 0.425 0.473 0.909 0.455 CB 1.317 Z: 15 15.042 2.049 0.390 0.556 0.929 0.643 N 1.439 15 residues pruned to eliminate duplicates Z: 10 18.499 2.046 0.658 0.902 1.000 1.000 CB 1.297 11 residues pruned to eliminate duplicates Z: 6 7.921 1.828 0.000 0.831 1.000 0.800 CA 1.456 6 residues pruned to eliminate duplicates Z: 12 25.835 2.071 0.983 0.823 1.000 0.818 CA 1.433 10 residues pruned to eliminate duplicates Z: 19 18.324 1.945 0.509 0.589 0.889 0.556 CB 1.521 19 residues pruned to eliminate duplicates Z: 9 15.028 2.212 0.170 0.831 1.000 0.875 CA 1.542 9 residues pruned to eliminate duplicates Z: 9 12.962 2.210 0.189 0.859 0.875 0.625 CB 1.467 Z: 19 11.562 1.879 0.828 0.448 0.833 0.722 CB 1.004 Z: 30 29.638 2.128 0.559 0.660 0.931 0.552 CA 1.536 17 residues pruned to eliminate duplicates Z: 8 15.279 2.058 0.603 0.784 0.857 0.714 N 1.591 Z: 8 7.203 1.783 0.698 0.513 0.857 0.714 CB 1.036 Z: 11 14.597 2.132 0.227 0.852 0.900 0.800 CA 1.450 10 residues pruned to eliminate duplicates Z: 28 31.845 2.143 0.692 0.703 0.926 0.630 CA 1.517 28 residues pruned to eliminate duplicates Z: 12 15.747 1.940 0.509 0.864 1.000 0.909 CA 1.189 9 residues pruned to eliminate duplicates Z: 11 27.317 2.233 0.836 0.836 1.000 0.600 CA 1.577 11 residues pruned to eliminate duplicates Z: 13 24.430 1.945 0.756 0.875 1.000 0.833 CB 1.502 13 residues pruned to eliminate duplicates Z: 9 12.393 2.220 0.113 0.821 1.000 0.625 CA 1.342 9 residues pruned to eliminate duplicates Z: 8 3.710 1.714 0.256 0.160 1.000 0.429 CB 0.986 Z: 7 7.008 1.810 0.157 0.460 1.000 0.833 CB 1.422 Z: 19 28.896 2.313 0.466 0.711 0.889 0.778 CA 1.866 19 residues pruned to eliminate duplicates Z: 12 20.577 1.895 0.997 0.875 1.000 0.727 CB 1.193 13 residues pruned to eliminate duplicates Z: 14 15.831 2.089 0.453 0.524 0.846 0.385 CB 1.669 6 residues pruned to eliminate duplicates Z: 10 6.568 1.703 0.027 0.644 0.889 0.667 N 1.230 Z: 14 18.635 1.879 0.645 0.833 1.000 0.692 CB 1.254 14 residues pruned to eliminate duplicates Z: 13 15.801 2.054 0.260 0.688 1.000 0.833 CA 1.484 10 residues pruned to eliminate duplicates Z: 16 17.516 1.899 0.764 0.619 0.867 0.600 CB 1.392 15 residues pruned to eliminate duplicates Z: 7 7.458 1.770 0.415 0.562 0.833 0.500 CA 1.374 7 residues pruned to eliminate duplicates Z: 11 15.375 2.027 0.303 0.781 1.000 0.800 CA 1.437 11 residues pruned to eliminate duplicates Z: 11 14.892 1.931 0.335 0.849 1.000 0.800 CA 1.354 Z: 23 22.278 2.085 0.496 0.533 0.864 0.455 CA 1.706 23 residues pruned to eliminate duplicates Z: 13 14.672 2.038 0.432 0.628 0.917 0.667 CA 1.403 14 residues pruned to eliminate duplicates Z: 9 13.667 2.221 0.124 0.872 1.000 0.875 CB 1.410 9 residues pruned to eliminate duplicates Z: 7 13.429 1.978 0.567 0.897 1.000 1.000 CA 1.267 8 residues pruned to eliminate duplicates Z: 9 19.661 1.953 0.641 0.862 1.000 0.750 CB 1.592 9 residues pruned to eliminate duplicates Z: 11 20.225 2.201 0.503 0.877 0.900 0.600 CB 1.560 11 residues pruned to eliminate duplicates Z: 11 18.172 2.018 0.538 0.833 1.000 0.700 CA 1.390 11 residues pruned to eliminate duplicates Z: 13 20.450 2.027 0.632 0.873 1.000 0.667 CA 1.300 13 residues pruned to eliminate duplicates Z: 9 15.396 2.156 0.197 0.897 1.000 0.875 CA 1.509 9 residues pruned to eliminate duplicates Z: 6 8.561 1.905 0.178 0.703 1.000 0.800 CB 1.418 7 residues pruned to eliminate duplicates Z: 12 16.280 1.992 0.419 0.849 1.000 0.818 CA 1.287 12 residues pruned to eliminate duplicates Z: 12 13.443 1.912 0.484 0.874 1.000 1.000 CA 1.039 11 residues pruned to eliminate duplicates Z: 11 7.027 1.724 0.531 0.344 0.700 0.500 CB 1.425 Z: 8 16.885 2.185 0.438 0.841 1.000 0.714 CA 1.514 8 residues pruned to eliminate duplicates Z: 13 10.039 1.877 0.572 0.452 0.750 0.583 N 1.376 Z: 11 10.189 2.117 0.085 0.817 0.900 0.800 CA 1.183 11 residues pruned to eliminate duplicates Z: 19 14.638 2.008 0.432 0.428 0.833 0.500 CB 1.552 19 residues pruned to eliminate duplicates Z: 8 11.635 1.789 0.610 0.872 1.000 0.857 CA 1.112 8 residues pruned to eliminate duplicates Z: 11 16.544 2.059 0.323 0.835 0.900 0.700 CA 1.599 10 residues pruned to eliminate duplicates Z: 9 9.668 1.674 0.822 0.717 0.875 0.500 CA 1.053 9 residues pruned to eliminate duplicates Z: 12 22.349 2.085 0.597 0.897 1.000 1.000 CA 1.448 12 residues pruned to eliminate duplicates Z: 17 12.585 2.034 0.333 0.496 0.812 0.562 CB 1.434 11 residues pruned to eliminate duplicates Z: 10 4.827 1.690 0.313 0.482 0.667 0.556 CB 1.107 10 residues pruned to eliminate duplicates Z: 8 10.276 1.789 0.465 0.917 1.000 0.857 CA 1.047 8 residues pruned to eliminate duplicates Z: 28 32.786 2.185 0.636 0.710 0.963 0.630 CA 1.514 28 residues pruned to eliminate duplicates Z: 8 5.869 1.868 0.426 0.469 0.857 0.571 CB 1.003 8 residues pruned to eliminate duplicates Z: 6 7.246 1.716 0.513 0.647 0.800 0.800 N 1.361 Z: 11 14.267 1.967 0.470 0.867 1.000 0.700 CA 1.141 11 residues pruned to eliminate duplicates Z: 10 17.773 2.191 0.250 0.830 1.000 0.667 CA 1.627 11 residues pruned to eliminate duplicates Z: 10 16.583 2.104 0.402 0.838 1.000 0.444 CA 1.400 9 residues pruned to eliminate duplicates Z: 14 15.244 2.069 0.434 0.534 1.000 0.615 CB 1.379 14 residues pruned to eliminate duplicates Z: 11 15.208 2.016 0.385 0.828 1.000 0.700 CA 1.297 11 residues pruned to eliminate duplicates Z: 12 14.083 1.830 0.573 0.757 0.909 0.455 CA 1.290 12 residues pruned to eliminate duplicates Z: 10 5.266 1.731 0.187 0.329 0.778 0.333 CA 1.325 Z: 10 15.883 2.170 0.517 0.756 0.889 0.444 CB 1.441 10 residues pruned to eliminate duplicates Z: 17 17.907 1.962 0.417 0.648 0.938 0.688 N 1.496 17 residues pruned to eliminate duplicates Z: 9 10.263 1.944 0.276 0.732 0.875 0.625 CB 1.356 9 residues pruned to eliminate duplicates Z: 9 5.562 1.818 0.411 0.395 0.625 0.500 CA 1.371 Z: 11 12.818 1.996 0.259 0.863 0.900 0.800 CA 1.315 11 residues pruned to eliminate duplicates Z: 10 16.892 1.993 0.533 0.849 1.000 0.778 CA 1.366 10 residues pruned to eliminate duplicates Z: 12 9.176 1.871 0.423 0.425 0.909 0.455 CB 1.235 9 residues pruned to eliminate duplicates Z: 7 16.175 2.378 0.291 0.881 1.000 0.500 CA 1.557 7 residues pruned to eliminate duplicates Z: 22 21.823 2.092 0.456 0.535 0.905 0.667 CA 1.669 22 residues pruned to eliminate duplicates Z: 10 15.660 2.017 0.518 0.863 1.000 0.778 CA 1.251 10 residues pruned to eliminate duplicates Z: 12 15.155 2.056 0.363 0.834 1.000 0.727 CA 1.223 12 residues pruned to eliminate duplicates Z: 7 14.301 1.944 0.789 0.675 0.833 0.833 CB 1.714 7 residues pruned to eliminate duplicates Z: 11 15.399 2.096 0.221 0.832 1.000 0.700 CA 1.429 11 residues pruned to eliminate duplicates Z: 11 9.421 1.756 0.324 0.598 1.000 0.500 CB 1.167 11 residues pruned to eliminate duplicates Z: 21 22.388 2.127 0.599 0.520 0.850 0.500 CB 1.697 21 residues pruned to eliminate duplicates Z: 6 3.586 2.076 -0.062 0.645 0.800 0.800 CB 0.900 5 residues pruned to eliminate duplicates Z: 7 8.081 1.616 0.479 0.728 1.000 1.000 CB 1.124 Z: 9 26.845 2.258 0.848 0.835 1.000 0.625 N 1.704 9 residues pruned to eliminate duplicates Z: 12 29.411 2.134 0.960 0.828 1.000 0.727 CA 1.596 12 residues pruned to eliminate duplicates Z: 7 2.991 1.382 0.426 0.357 0.833 0.333 CA 0.868 Z: 12 25.601 2.032 0.776 0.899 1.000 0.636 CB 1.529 12 residues pruned to eliminate duplicates Z: 10 21.606 2.106 0.700 0.914 1.000 0.778 CB 1.423 10 residues pruned to eliminate duplicates Z: 7 9.294 1.667 0.848 0.618 1.000 0.667 CB 1.101 Z: 14 5.297 1.617 0.429 0.324 0.769 0.462 CB 1.003 12 residues pruned to eliminate duplicates Z: 10 11.440 2.026 0.100 0.900 1.000 0.889 CA 1.222 10 residues pruned to eliminate duplicates Z: 11 13.361 1.934 0.693 0.823 0.900 0.800 CA 1.084 10 residues pruned to eliminate duplicates Z: 10 4.623 1.632 0.194 0.361 0.778 0.222 CB 1.181 Z: 9 7.874 1.653 0.451 0.564 1.000 0.750 CB 1.090 9 residues pruned to eliminate duplicates Z: 17 6.022 1.650 0.263 0.215 0.750 0.250 N 1.347 13 residues pruned to eliminate duplicates Z: 7 2.357 1.657 0.216 0.692 1.000 0.833 CB 0.401 5 residues pruned to eliminate duplicates Z: 11 15.039 2.149 0.315 0.663 1.000 0.800 CA 1.446 11 residues pruned to eliminate duplicates Z: 11 15.381 2.135 0.273 0.682 1.000 0.600 CA 1.515 11 residues pruned to eliminate duplicates Z: 9 18.006 2.237 0.519 0.855 1.000 0.625 CA 1.382 11 residues pruned to eliminate duplicates Z: 9 10.502 1.764 0.563 0.777 0.875 0.750 CA 1.205 9 residues pruned to eliminate duplicates Z: 15 34.425 2.306 0.790 0.935 0.929 0.857 CA 1.673 15 residues pruned to eliminate duplicates Z: 10 23.428 2.065 0.686 0.840 1.000 0.778 CA 1.673 11 residues pruned to eliminate duplicates Z: 6 2.493 1.502 0.689 0.298 0.600 0.600 CB 0.918 Z: 9 11.986 1.736 0.698 0.597 0.875 0.625 C 1.497 12 residues pruned to eliminate duplicates Z: 16 29.865 2.253 0.731 0.876 1.000 0.733 CA 1.436 16 residues pruned to eliminate duplicates Z: 10 13.987 2.065 0.071 0.896 1.000 0.889 CA 1.510 10 residues pruned to eliminate duplicates Z: 7 3.139 1.598 0.288 0.397 0.667 0.667 N 1.040 6 residues pruned to eliminate duplicates Z: 8 7.196 1.898 0.426 0.526 0.857 0.714 CB 1.143 8 residues pruned to eliminate duplicates Z: 11 9.071 1.765 0.427 0.443 0.900 0.500 CB 1.342 11 residues pruned to eliminate duplicates Z: 8 5.396 1.707 0.169 0.526 0.857 0.429 CB 1.162 Z: 28 24.588 2.084 0.461 0.633 0.926 0.704 CB 1.481 28 residues pruned to eliminate duplicates Z: 7 6.550 1.733 0.189 0.501 1.000 0.833 CB 1.295 Z: 7 2.319 1.753 -0.229 0.727 1.000 0.833 CB 0.571 Z: 10 14.095 1.870 0.861 0.599 1.000 0.556 CA 1.229 9 residues pruned to eliminate duplicates Z: 13 6.395 1.700 0.189 0.392 0.917 0.417 N 1.117 Z: 19 17.900 2.036 0.453 0.499 0.889 0.556 CA 1.606 15 residues pruned to eliminate duplicates Z: 10 14.662 1.985 0.385 0.857 1.000 0.778 CB 1.310 10 residues pruned to eliminate duplicates Z: 6 7.855 2.007 0.705 0.845 1.000 1.000 CB 0.763 Z: 10 14.575 2.138 0.460 0.817 0.889 0.556 CB 1.329 9 residues pruned to eliminate duplicates Z: 16 25.604 2.180 0.592 0.869 0.867 0.733 CB 1.606 16 residues pruned to eliminate duplicates Z: 9 9.130 1.894 0.400 0.548 0.750 0.750 CB 1.549 Z: 10 2.830 1.319 0.374 0.310 0.778 0.556 N 0.826 Z: 9 3.237 1.534 0.556 0.169 0.625 0.500 O 1.147 Z: 14 3.245 1.556 0.187 0.302 0.769 0.385 CB 0.790 Z: 6 3.931 1.653 0.140 0.454 0.800 0.600 CB 1.222 Z: 6 8.976 1.975 0.663 0.771 1.000 1.000 CB 0.961 Z: 10 11.229 1.910 0.364 0.889 1.000 0.889 CA 1.035 10 residues pruned to eliminate duplicates Z: 9 8.840 1.696 0.464 0.691 1.000 1.000 CB 1.057 7 residues pruned to eliminate duplicates Z: 11 8.819 1.769 0.340 0.517 0.900 0.500 CB 1.285 11 residues pruned to eliminate duplicates Z: 11 14.157 2.017 0.190 0.924 1.000 1.000 CA 1.311 25 residues pruned to eliminate duplicates Z: 8 6.781 1.340 0.734 0.859 1.000 0.571 N 0.812 Z: 10 16.314 1.948 0.547 0.857 1.000 0.778 CA 1.329 10 residues pruned to eliminate duplicates Z: 11 9.682 1.838 0.716 0.458 0.700 0.700 CB 1.448 11 residues pruned to eliminate duplicates Z: 8 3.639 1.746 0.174 0.241 0.714 0.429 CB 1.267 8 residues pruned to eliminate duplicates Z: 11 10.810 1.803 0.261 0.796 1.000 0.800 CA 1.159 11 residues pruned to eliminate duplicates Z: 14 13.581 2.090 0.214 0.557 0.923 0.538 CB 1.520 14 residues pruned to eliminate duplicates Z: 7 2.373 1.258 0.143 0.298 1.000 0.667 C 0.844 Z: 31 24.915 2.087 0.624 0.597 0.867 0.500 CA 1.411 31 residues pruned to eliminate duplicates Z: 8 5.936 2.018 -0.113 0.576 0.714 0.429 N 1.631 8 residues pruned to eliminate duplicates Z: 8 6.709 1.907 0.616 0.519 0.857 0.429 CB 0.942 8 residues pruned to eliminate duplicates Z: 11 28.462 2.282 0.802 0.854 1.000 0.700 CB 1.617 11 residues pruned to eliminate duplicates Z: 14 3.915 1.681 0.031 0.267 0.846 0.385 CB 0.966 Z: 17 11.344 1.865 0.654 0.504 0.812 0.562 CB 1.127 17 residues pruned to eliminate duplicates Z: 11 5.010 1.752 0.186 0.459 0.700 0.700 CB 1.136 11 residues pruned to eliminate duplicates Z: 14 21.860 2.026 0.746 0.605 0.923 0.615 CA 1.681 14 residues pruned to eliminate duplicates Z: 7 9.829 2.011 0.104 0.900 1.000 0.667 CB 1.292 7 residues pruned to eliminate duplicates Z: 16 18.821 1.841 0.803 0.753 0.800 0.667 CA 1.460 16 residues pruned to eliminate duplicates Z: 7 7.210 1.660 0.304 0.842 1.000 1.000 CB 1.013 6 residues pruned to eliminate duplicates Z: 7 8.216 1.643 0.280 0.642 1.000 0.833 N 1.397 Z: 8 7.889 1.832 0.087 0.832 1.000 1.000 N 1.125 7 residues pruned to eliminate duplicates Z: 6 4.360 1.625 -0.156 0.609 1.000 1.000 CB 1.281 Z: 12 21.217 2.199 0.602 0.648 1.000 0.818 CA 1.582 13 residues pruned to eliminate duplicates Z: 9 18.696 2.210 0.461 0.888 1.000 0.750 CB 1.475 10 residues pruned to eliminate duplicates Z: 14 6.419 1.749 0.334 0.352 0.846 0.615 CB 1.059 13 residues pruned to eliminate duplicates Z: 16 20.164 2.011 0.882 0.796 0.800 0.600 CB 1.326 16 residues pruned to eliminate duplicates Z: 10 14.714 2.026 0.300 0.811 0.889 0.667 CA 1.597 10 residues pruned to eliminate duplicates Z: 10 8.812 1.909 0.350 0.577 0.889 0.444 CB 1.190 7 residues pruned to eliminate duplicates Z: 17 14.566 1.796 0.537 0.520 0.938 0.688 CB 1.380 17 residues pruned to eliminate duplicates Z: 7 3.523 1.587 0.060 0.374 0.833 0.833 CB 1.174 7 residues pruned to eliminate duplicates Z: 11 8.095 1.768 0.493 0.550 0.900 0.700 CB 1.026 12 residues pruned to eliminate duplicates Z: 7 9.058 1.734 0.541 0.578 1.000 0.667 CA 1.285 7 residues pruned to eliminate duplicates Z: 7 3.906 1.439 -0.039 0.531 1.000 0.667 CB 1.118 Z: 8 2.082 1.273 0.059 0.334 0.714 0.286 CB 0.980 Z: 11 22.687 2.217 0.612 0.857 0.900 0.500 CA 1.643 11 residues pruned to eliminate duplicates Z: 6 9.238 2.077 0.470 0.728 1.000 0.800 CB 1.103 Z: 7 3.796 1.551 0.469 0.239 0.833 0.333 CA 1.104 Z: 9 7.378 1.844 0.398 0.671 1.000 0.750 CB 0.864 7 residues pruned to eliminate duplicates Z: 9 5.100 1.867 -0.180 0.548 0.750 0.500 O 1.499 9 residues pruned to eliminate duplicates Z: 9 4.054 1.624 0.261 0.445 0.750 0.500 CB 0.987 Z: 12 23.434 1.903 1.037 0.842 1.000 0.727 CB 1.358 12 residues pruned to eliminate duplicates Z: 11 11.266 1.925 0.399 0.477 0.900 0.700 CA 1.504 11 residues pruned to eliminate duplicates Z: 7 8.694 1.635 0.228 0.793 1.000 0.833 CA 1.367 7 residues pruned to eliminate duplicates Z: 28 31.898 2.145 0.657 0.685 1.000 0.741 CA 1.457 28 residues pruned to eliminate duplicates 6 1.933 1.714 0.078 0.225 1.000 0.400 CB 0.645 ? Z: 12 18.127 2.072 0.413 0.828 1.000 0.818 CA 1.405 12 residues pruned to eliminate duplicates Z: 16 31.121 2.152 0.870 0.864 1.000 0.800 CB 1.464 16 residues pruned to eliminate duplicates Z: 7 2.920 1.442 0.280 0.570 1.000 0.667 CB 0.604 Z: 10 10.056 1.892 0.544 0.898 0.889 0.889 CA 0.923 10 residues pruned to eliminate duplicates Z: 10 3.436 1.493 0.127 0.397 0.667 0.556 CB 1.139 11 residues pruned to eliminate duplicates Z: 6 4.580 1.682 -0.083 0.754 1.000 1.000 CB 1.060 Z: 9 11.650 2.140 0.448 0.723 1.000 0.875 CA 1.087 9 residues pruned to eliminate duplicates Z: 8 15.077 1.989 0.675 0.748 0.857 0.429 CA 1.599 8 residues pruned to eliminate duplicates Z: 6 2.519 1.376 -0.014 0.470 1.000 0.400 N 0.856 Z: 6 3.813 1.533 0.192 0.484 1.000 0.800 CB 0.949 6 1.450 1.239 0.528 0.436 0.600 0.400 CA 0.610 ? Z: 8 10.878 2.008 0.555 0.836 1.000 1.000 CA 0.985 Z: 6 4.192 1.519 0.207 0.404 1.000 0.400 N 1.131 6 residues pruned to eliminate duplicates Z: 7 5.743 1.667 0.257 0.701 0.833 0.667 CB 1.118 7 residues pruned to eliminate duplicates Z: 11 21.744 1.900 0.661 0.906 1.000 0.500 CB 1.549 11 residues pruned to eliminate duplicates Z: 7 2.622 1.570 -0.028 0.388 0.667 0.667 C 1.184 7 residues pruned to eliminate duplicates 9 1.858 1.348 0.494 0.150 0.625 0.375 N 0.803 ? Z: 10 3.684 1.685 0.251 0.480 0.889 0.556 CB 0.668 8 residues pruned to eliminate duplicates Z: 33 23.330 2.002 0.520 0.537 0.844 0.656 CB 1.548 33 residues pruned to eliminate duplicates Z: 9 10.019 2.025 0.489 0.579 0.875 0.750 CB 1.244 9 residues pruned to eliminate duplicates 6 1.548 1.696 0.518 0.100 0.800 0.600 CB 0.560 ? Z: 7 10.158 1.562 0.779 0.726 1.000 0.833 CB 1.218 Z: 10 15.662 1.894 0.739 0.828 1.000 0.889 CA 1.194 10 residues pruned to eliminate duplicates Z: 6 3.568 1.374 0.758 0.505 1.000 0.600 CB 0.658 6 residues pruned to eliminate duplicates Z: 7 8.434 1.740 0.281 0.796 0.833 0.833 N 1.431 7 residues pruned to eliminate duplicates Z: 7 14.321 2.030 0.514 0.837 1.000 1.000 CA 1.423 Z: 13 26.404 2.001 0.942 0.885 1.000 0.833 CB 1.417 13 residues pruned to eliminate duplicates Z: 9 3.944 1.551 0.071 0.478 0.750 0.500 CB 1.144 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 8.126 2.085 0.366 0.363 0.833 0.500 CB 1.620 13 residues pruned to eliminate duplicates Z: 6 2.742 1.612 0.231 0.271 0.800 0.800 CA 1.003 6 residues pruned to eliminate duplicates Z: 22 22.488 2.115 0.510 0.539 0.857 0.762 CB 1.726 22 residues pruned to eliminate duplicates Z: 7 5.640 2.019 0.217 0.296 0.833 0.500 CB 1.412 7 residues pruned to eliminate duplicates Z: 7 11.075 2.081 0.477 0.417 1.000 0.500 CB 1.605 7 residues pruned to eliminate duplicates Z: 7 6.027 1.551 0.578 0.596 0.833 0.667 CB 1.101 Z: 7 4.540 1.632 0.508 0.350 0.667 0.333 O 1.329 4 residues pruned to eliminate duplicates Z: 6 2.497 1.419 0.904 0.434 0.600 0.400 CB 0.737 6 residues pruned to eliminate duplicates Z: 21 7.233 1.689 0.389 0.362 0.800 0.550 CB 1.000 17 residues pruned to eliminate duplicates Z: 7 3.247 1.431 0.541 0.299 0.833 0.667 CB 0.902 12 residues pruned to eliminate duplicates Z: 14 19.403 2.060 0.792 0.662 0.846 0.538 CA 1.482 10 residues pruned to eliminate duplicates Z: 11 21.602 2.157 0.678 0.830 1.000 0.500 CA 1.418 11 residues pruned to eliminate duplicates Z: 19 15.745 1.990 0.432 0.548 0.889 0.611 CB 1.398 27 residues pruned to eliminate duplicates Z: 11 19.618 2.130 0.435 0.862 1.000 0.800 CA 1.491 11 residues pruned to eliminate duplicates Z: 18 13.928 1.976 0.451 0.550 0.824 0.588 CB 1.362 15 residues pruned to eliminate duplicates Z: 9 13.224 2.148 0.352 0.866 1.000 1.000 CA 1.179 9 residues pruned to eliminate duplicates Z: 23 15.428 1.934 0.538 0.419 0.909 0.455 CB 1.324 23 residues pruned to eliminate duplicates Z: 11 17.049 2.022 0.652 0.845 1.000 0.600 CB 1.200 11 residues pruned to eliminate duplicates Z: 24 12.875 1.946 0.337 0.443 0.870 0.435 CB 1.258 24 residues pruned to eliminate duplicates Z: 17 11.606 1.945 0.414 0.492 0.875 0.375 CA 1.215 17 residues pruned to eliminate duplicates Z: 16 12.881 2.004 0.382 0.524 0.933 0.600 CB 1.256 16 residues pruned to eliminate duplicates Z: 18 18.671 1.913 0.770 0.532 0.941 0.471 CB 1.377 19 residues pruned to eliminate duplicates Z: 12 16.903 2.060 0.755 0.675 0.909 0.545 CA 1.320 12 residues pruned to eliminate duplicates Z: 13 16.309 1.859 1.147 0.655 0.917 0.667 CB 1.114 13 residues pruned to eliminate duplicates Z: 10 15.745 2.149 0.445 0.783 1.000 0.667 CB 1.318 10 residues pruned to eliminate duplicates Z: 9 13.786 2.266 0.373 0.776 0.875 0.750 CB 1.403 9 residues pruned to eliminate duplicates Z: 12 11.378 2.057 0.728 0.568 0.818 0.545 CB 1.105 12 residues pruned to eliminate duplicates Z: 12 9.956 2.103 0.416 0.558 0.818 0.636 CB 1.164 12 residues pruned to eliminate duplicates Z: 11 13.177 2.121 0.389 0.606 0.900 0.600 CB 1.421 11 residues pruned to eliminate duplicates Z: 9 14.717 2.346 0.356 0.786 0.875 0.875 CB 1.453 9 residues pruned to eliminate duplicates Z: 10 16.801 2.186 0.687 0.695 0.889 0.778 CB 1.429 10 residues pruned to eliminate duplicates Z: 9 16.453 2.256 0.368 0.881 1.000 1.000 CA 1.365 10 residues pruned to eliminate duplicates Z: 7 6.027 1.504 0.757 0.439 0.833 0.500 CA 1.191 7 residues pruned to eliminate duplicates Z: 16 25.239 2.152 0.467 0.651 1.000 0.733 CB 1.794 34 residues pruned to eliminate duplicates Z: 7 8.460 1.548 0.966 0.505 1.000 0.833 CA 1.130 8 1.744 1.449 0.472 0.218 0.571 0.286 CA 0.754 ? Z: 11 17.032 2.103 0.468 0.692 1.000 0.600 CA 1.464 11 residues pruned to eliminate duplicates Z: 18 22.696 2.206 0.505 0.630 1.000 0.588 CA 1.468 25 residues pruned to eliminate duplicates Z: 13 22.256 1.987 0.828 0.874 1.000 0.583 CA 1.287 13 residues pruned to eliminate duplicates Z: 12 20.616 1.997 1.093 0.771 0.909 0.545 CA 1.287 12 residues pruned to eliminate duplicates Z: 14 18.201 1.921 0.836 0.712 0.846 0.692 CA 1.396 14 residues pruned to eliminate duplicates Z: 13 15.858 2.012 0.832 0.698 0.750 0.583 CA 1.381 13 residues pruned to eliminate duplicates Z: 12 19.704 2.011 0.893 0.797 1.000 0.727 CA 1.203 12 residues pruned to eliminate duplicates Z: 13 19.079 1.967 0.918 0.723 1.000 0.667 CA 1.194 13 residues pruned to eliminate duplicates Z: 11 19.849 2.046 0.909 0.801 0.900 0.900 CA 1.372 11 residues pruned to eliminate duplicates Z: 9 18.056 2.182 0.449 0.871 1.000 0.875 CA 1.473 9 residues pruned to eliminate duplicates Z: 11 12.217 2.032 0.246 0.765 0.900 0.700 CA 1.340 11 residues pruned to eliminate duplicates Z: 10 17.094 2.030 0.656 0.808 0.889 0.556 CA 1.458 10 residues pruned to eliminate duplicates Z: 16 13.934 1.809 0.447 0.611 0.933 0.400 CA 1.326 11 residues pruned to eliminate duplicates Z: 10 25.577 2.117 0.812 0.810 1.000 0.444 CA 1.696 16 residues pruned to eliminate duplicates Z: 11 17.698 2.047 0.595 0.776 1.000 0.700 CA 1.344 11 residues pruned to eliminate duplicates Z: 14 15.123 1.839 0.623 0.648 0.846 0.385 CA 1.447 14 residues pruned to eliminate duplicates Z: 11 15.453 2.057 0.244 0.814 1.000 0.600 CA 1.453 11 residues pruned to eliminate duplicates Z: 13 22.935 2.188 0.642 0.621 1.000 0.750 CA 1.644 19 residues pruned to eliminate duplicates Z: 7 11.054 1.905 0.807 0.855 1.000 0.833 CB 0.967 7 residues pruned to eliminate duplicates Z: 16 21.257 2.033 0.522 0.622 0.933 0.600 CA 1.693 13 residues pruned to eliminate duplicates Z: 7 11.284 2.004 0.643 0.723 1.000 0.333 CA 1.145 7 residues pruned to eliminate duplicates Z: 14 20.490 2.124 0.533 0.604 0.923 0.692 CA 1.713 14 residues pruned to eliminate duplicates Z: 14 19.121 2.141 0.408 0.627 0.923 0.615 CA 1.692 14 residues pruned to eliminate duplicates Z: 15 16.022 2.055 0.560 0.554 0.857 0.500 CA 1.480 15 residues pruned to eliminate duplicates Z: 15 18.105 2.068 0.488 0.549 0.929 0.571 CB 1.614 15 residues pruned to eliminate duplicates Z: 7 8.285 1.657 0.984 0.479 0.833 0.667 O 1.261 7 residues pruned to eliminate duplicates Z: 22 15.753 1.920 0.383 0.415 0.952 0.524 CB 1.485 16 residues pruned to eliminate duplicates Z: 13 11.839 2.170 0.095 0.629 0.833 0.583 CA 1.529 13 residues pruned to eliminate duplicates Z: 14 16.887 2.060 0.425 0.612 0.923 0.538 CA 1.554 14 residues pruned to eliminate duplicates Z: 16 15.886 2.102 0.175 0.648 1.000 0.667 CA 1.447 16 residues pruned to eliminate duplicates Z: 11 18.100 2.152 0.381 0.785 1.000 0.700 CB 1.499 11 residues pruned to eliminate duplicates Z: 12 16.814 2.052 0.253 0.851 1.000 0.909 CB 1.459 12 residues pruned to eliminate duplicates Z: 15 16.929 2.096 0.549 0.534 0.929 0.500 CA 1.451 15 residues pruned to eliminate duplicates Z: 10 18.569 2.210 0.571 0.732 0.889 0.667 CA 1.627 10 residues pruned to eliminate duplicates Z: 16 19.645 2.104 0.516 0.587 1.000 0.600 CA 1.463 16 residues pruned to eliminate duplicates Z: 15 14.872 2.005 0.702 0.543 0.786 0.500 CA 1.422 15 residues pruned to eliminate duplicates Z: 11 21.227 2.260 0.718 0.668 1.000 0.600 CB 1.480 12 residues pruned to eliminate duplicates Z: 11 20.423 2.192 0.448 0.760 1.000 0.500 CA 1.615 10 residues pruned to eliminate duplicates Z: 11 15.999 2.156 0.533 0.616 0.900 0.500 CA 1.524 11 residues pruned to eliminate duplicates Z: 12 14.037 2.167 0.369 0.527 1.000 0.727 CA 1.389 12 residues pruned to eliminate duplicates Z: 14 14.533 2.140 0.429 0.587 0.846 0.538 CA 1.432 14 residues pruned to eliminate duplicates Z: 11 20.941 2.334 0.605 0.611 1.000 0.800 CA 1.591 11 residues pruned to eliminate duplicates Z: 13 20.428 2.170 0.674 0.571 0.917 0.583 CA 1.655 13 residues pruned to eliminate duplicates Z: 13 17.838 2.202 0.444 0.559 0.917 0.750 CA 1.668 13 residues pruned to eliminate duplicates Z: 13 18.867 2.176 0.578 0.575 0.917 0.833 CB 1.610 13 residues pruned to eliminate duplicates Z: 11 23.700 2.301 0.720 0.648 1.000 0.800 CA 1.650 11 residues pruned to eliminate duplicates Z: 11 13.832 1.906 0.607 0.738 0.900 0.600 CA 1.282 12 residues pruned to eliminate duplicates Z: 10 11.195 1.955 0.253 0.769 1.000 0.667 CA 1.200 10 residues pruned to eliminate duplicates Z: 11 12.274 1.857 0.717 0.620 1.000 0.600 CA 1.087 11 residues pruned to eliminate duplicates Z: 11 14.920 1.927 0.683 0.715 0.900 0.600 CB 1.331 11 residues pruned to eliminate duplicates Z: 11 15.963 1.958 0.581 0.784 1.000 0.800 CA 1.270 11 residues pruned to eliminate duplicates Z: 12 12.824 1.813 0.606 0.635 0.909 0.545 CA 1.288 12 residues pruned to eliminate duplicates Z: 11 13.979 1.911 0.577 0.757 0.900 0.700 CA 1.297 11 residues pruned to eliminate duplicates Z: 10 17.656 2.054 0.682 0.828 0.889 0.333 CA 1.443 10 residues pruned to eliminate duplicates Z: 32 29.535 2.110 0.587 0.529 0.935 0.613 CB 1.647 30 residues pruned to eliminate duplicates Z: 8 5.629 1.502 0.455 0.533 1.000 0.857 CA 0.942 8 residues pruned to eliminate duplicates Z: 17 10.447 1.867 0.508 0.359 0.812 0.500 CB 1.328 17 residues pruned to eliminate duplicates Z: 31 29.691 2.101 0.709 0.537 0.867 0.700 CB 1.680 31 residues pruned to eliminate duplicates Z: 29 29.626 2.152 0.582 0.591 0.893 0.679 CA 1.689 31 residues pruned to eliminate duplicates Z: 7 5.575 1.602 0.649 0.376 1.000 0.500 CB 0.984 7 residues pruned to eliminate duplicates Z: 27 30.697 2.183 0.600 0.576 0.962 0.731 CB 1.666 27 residues pruned to eliminate duplicates Z: 30 31.021 2.153 0.574 0.581 0.931 0.759 CB 1.688 30 residues pruned to eliminate duplicates Z: 20 29.705 2.237 0.675 0.657 0.895 0.684 CB 1.757 20 residues pruned to eliminate duplicates Z: 32 28.149 2.076 0.661 0.555 0.871 0.677 CB 1.596 32 residues pruned to eliminate duplicates Z: 28 35.358 2.163 0.696 0.611 0.963 0.815 CB 1.733 29 residues pruned to eliminate duplicates Z: 14 28.109 2.246 0.699 0.698 0.923 0.615 CB 1.848 14 residues pruned to eliminate duplicates Z: 19 30.112 2.326 0.606 0.670 0.889 0.667 CA 1.828 19 residues pruned to eliminate duplicates Z: 29 30.651 2.155 0.641 0.580 0.893 0.679 CB 1.698 29 residues pruned to eliminate duplicates Z: 22 34.146 2.275 0.711 0.669 0.905 0.762 CB 1.810 22 residues pruned to eliminate duplicates Z: 28 27.218 2.097 0.627 0.569 0.852 0.630 CB 1.687 28 residues pruned to eliminate duplicates Z: 20 33.212 2.332 0.611 0.680 0.947 0.737 CB 1.814 20 residues pruned to eliminate duplicates Z: 32 24.588 2.047 0.550 0.543 0.806 0.613 CB 1.655 32 residues pruned to eliminate duplicates Z: 23 23.366 2.204 0.552 0.555 0.818 0.727 CB 1.687 23 residues pruned to eliminate duplicates Z: 31 29.128 2.118 0.598 0.571 0.867 0.700 CB 1.693 31 residues pruned to eliminate duplicates Z: 30 28.680 2.110 0.658 0.569 0.828 0.690 CB 1.721 30 residues pruned to eliminate duplicates Z: 32 24.378 2.072 0.481 0.511 0.871 0.613 CB 1.620 32 residues pruned to eliminate duplicates Z: 24 24.979 2.175 0.538 0.566 0.870 0.739 CB 1.679 24 residues pruned to eliminate duplicates Z: 6 2.638 1.688 -0.111 0.295 0.800 0.200 N 1.236 Z: 11 14.764 1.903 0.471 0.811 0.900 0.700 CB 1.413 11 residues pruned to eliminate duplicates Z: 13 17.044 1.819 0.830 0.683 1.000 0.750 CB 1.250 11 residues pruned to eliminate duplicates Z: 11 17.852 1.871 0.555 0.842 1.000 0.800 CB 1.445 11 residues pruned to eliminate duplicates Z: 13 13.934 1.813 0.650 0.603 0.917 0.500 CB 1.330 12 residues pruned to eliminate duplicates Z: 10 19.255 2.022 0.807 0.772 1.000 0.556 CA 1.381 10 residues pruned to eliminate duplicates Z: 10 19.251 2.037 0.528 0.748 1.000 0.778 CA 1.651 10 residues pruned to eliminate duplicates Z: 10 12.679 2.023 0.425 0.637 0.778 0.444 CB 1.659 10 residues pruned to eliminate duplicates Z: 11 17.446 1.974 0.674 0.761 0.900 0.500 CB 1.470 11 residues pruned to eliminate duplicates Z: 31 29.260 2.155 0.446 0.656 0.933 0.667 CA 1.589 31 residues pruned to eliminate duplicates Z: 34 28.218 2.078 0.608 0.610 0.909 0.636 CA 1.456 34 residues pruned to eliminate duplicates Z: 31 31.149 2.160 0.621 0.685 0.967 0.533 CA 1.418 31 residues pruned to eliminate duplicates Z: 29 24.139 2.100 0.423 0.643 0.893 0.643 CA 1.496 29 residues pruned to eliminate duplicates Z: 29 28.944 2.179 0.529 0.673 0.929 0.571 CA 1.507 29 residues pruned to eliminate duplicates Z: 31 27.370 2.149 0.447 0.645 0.933 0.733 CA 1.503 31 residues pruned to eliminate duplicates Z: 18 14.462 2.139 0.195 0.539 0.882 0.529 CB 1.496 18 residues pruned to eliminate duplicates Z: 30 29.123 2.122 0.524 0.654 0.931 0.483 CA 1.557 30 residues pruned to eliminate duplicates Z: 30 25.127 2.151 0.536 0.647 0.897 0.483 CA 1.373 30 residues pruned to eliminate duplicates Z: 32 25.197 2.108 0.494 0.601 0.935 0.548 CA 1.396 32 residues pruned to eliminate duplicates Z: 31 26.728 2.114 0.626 0.589 0.933 0.467 CA 1.397 31 residues pruned to eliminate duplicates Z: 20 13.106 2.022 0.179 0.456 0.895 0.474 CA 1.475 20 residues pruned to eliminate duplicates Z: 29 28.384 2.180 0.527 0.636 0.964 0.571 CA 1.472 29 residues pruned to eliminate duplicates Z: 19 12.957 2.004 0.255 0.446 0.889 0.444 CA 1.444 19 residues pruned to eliminate duplicates Z: 28 29.538 2.207 0.535 0.625 0.963 0.630 CA 1.549 28 residues pruned to eliminate duplicates Z: 30 30.039 2.129 0.562 0.653 0.897 0.586 CA 1.622 30 residues pruned to eliminate duplicates Z: 28 34.764 2.222 0.644 0.694 1.000 0.519 CA 1.534 28 residues pruned to eliminate duplicates Z: 29 26.915 2.172 0.486 0.604 0.929 0.536 CA 1.538 29 residues pruned to eliminate duplicates Z: 30 28.539 2.111 0.533 0.647 0.931 0.621 CA 1.533 30 residues pruned to eliminate duplicates Z: 28 28.531 2.187 0.593 0.606 0.926 0.556 CA 1.540 28 residues pruned to eliminate duplicates Z: 27 30.186 2.198 0.585 0.683 0.962 0.654 CA 1.494 27 residues pruned to eliminate duplicates Z: 13 19.472 2.089 0.777 0.621 0.833 0.417 CA 1.621 13 residues pruned to eliminate duplicates Z: 28 32.524 2.202 0.741 0.672 0.963 0.370 CA 1.446 28 residues pruned to eliminate duplicates Z: 11 20.991 2.148 1.040 0.724 0.800 0.300 CA 1.547 11 residues pruned to eliminate duplicates Z: 11 35.012 2.300 1.333 0.837 1.000 0.300 CA 1.544 12 residues pruned to eliminate duplicates Z: 11 33.007 2.347 1.061 0.795 1.000 0.700 CA 1.667 11 residues pruned to eliminate duplicates Z: 10 29.709 2.304 1.037 0.764 1.000 0.556 CA 1.670 10 residues pruned to eliminate duplicates Z: 8 6.837 1.942 0.213 0.304 1.000 0.429 CB 1.365 6 residues pruned to eliminate duplicates Z: 8 6.357 1.636 0.295 0.488 1.000 0.571 N 1.148 9 residues pruned to eliminate duplicates Z: 6 4.491 1.856 0.132 0.385 0.800 0.400 CA 1.350 6 residues pruned to eliminate duplicates Z: 9 5.133 1.801 0.205 0.341 0.750 0.625 CB 1.326 9 residues pruned to eliminate duplicates Z: 10 5.838 1.713 0.484 0.303 0.778 0.333 CA 1.225 10 residues pruned to eliminate duplicates Z: 10 10.756 1.700 0.535 0.487 1.000 0.444 CA 1.392 10 residues pruned to eliminate duplicates Z: 6 5.402 1.516 0.686 0.478 0.800 0.600 CA 1.207 5 residues pruned to eliminate duplicates 274 residues left after pruning, divided into chains as follows: A: 19 B: 6 C: 15 D: 8 E: 9 F: 18 G: 18 H: 10 I: 27 J: 10 K: 21 L: 17 M: 10 N: 28 O: 6 P: 13 Q: 29 R: 10 CC for partial structure against native data = 25.43 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.489, Connect. = 0.672 for dens.mod. cycle 1 = 0.300, Contrast = 0.558, Connect. = 0.700 for dens.mod. cycle 2 = 0.300, Contrast = 0.625, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.617, Connect. = 0.736 for dens.mod. cycle 4 = 0.300, Contrast = 0.614, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.611, Connect. = 0.742 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.606, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.604, Connect. = 0.748 for dens.mod. cycle 9 = 0.300, Contrast = 0.602, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2480 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 482 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 26.872 2.083 0.843 0.785 1.000 0.800 CB 1.722 B: 10 28.640 2.175 0.983 0.812 1.000 0.667 N 1.687 11 residues pruned to eliminate duplicates C: 12 22.771 2.187 0.636 0.838 0.909 0.727 CA 1.577 D: 11 26.589 2.273 0.545 0.829 1.000 0.700 CA 1.802 12 residues pruned to eliminate duplicates E: 11 21.602 2.235 0.301 0.816 1.000 0.700 CB 1.785 11 residues pruned to eliminate duplicates F: 29 29.125 2.201 0.516 0.546 0.893 0.607 CB 1.766 11 residues pruned to eliminate duplicates G: 10 24.594 2.236 0.862 0.833 0.889 0.778 CA 1.663 10 residues pruned to eliminate duplicates H: 28 15.536 1.897 0.400 0.402 0.852 0.333 CB 1.465 I: 12 19.972 1.940 0.762 0.871 1.000 0.909 CA 1.286 J: 10 24.804 2.226 0.958 0.842 1.000 0.889 CA 1.414 10 residues pruned to eliminate duplicates K: 11 18.190 2.153 0.327 0.793 1.000 0.800 CB 1.557 L: 12 24.868 2.191 0.655 0.849 1.000 0.727 CA 1.533 12 residues pruned to eliminate duplicates M: 12 17.876 1.883 0.537 0.834 1.000 0.727 N 1.395 N: 8 18.415 2.266 0.645 0.861 0.857 0.429 CA 1.601 8 residues pruned to eliminate duplicates O: 11 17.653 2.168 0.149 0.830 1.000 0.900 CA 1.686 11 residues pruned to eliminate duplicates P: 11 24.017 2.147 0.800 0.813 1.000 0.600 CA 1.497 Q: 8 15.306 1.979 0.723 0.653 0.857 0.714 CA 1.716 R: 7 8.667 1.946 0.424 0.745 0.833 0.667 CA 1.231 S: 9 14.675 1.901 0.489 0.811 1.000 0.750 CB 1.398 T: 15 17.427 1.971 0.580 0.412 0.929 0.429 O 1.767 U: 33 28.673 2.120 0.572 0.531 0.875 0.656 CB 1.685 32 residues pruned to eliminate duplicates V: 30 38.522 2.217 0.751 0.580 0.931 0.621 CB 1.832 30 residues pruned to eliminate duplicates W: 10 14.874 2.138 0.190 0.839 0.889 0.778 CA 1.637 X: 28 24.791 2.104 0.513 0.571 0.926 0.556 CA 1.511 38 residues pruned to eliminate duplicates Y: 8 20.831 2.154 1.057 0.891 1.000 1.000 CA 1.277 8 residues pruned to eliminate duplicates Z: 18 26.497 2.196 0.739 0.704 0.824 0.647 CB 1.697 18 residues pruned to eliminate duplicates Z: 7 6.664 2.002 0.268 0.574 0.833 0.833 CB 1.198 7 residues pruned to eliminate duplicates Z: 13 17.919 1.994 0.388 0.890 1.000 0.833 CA 1.344 9 residues pruned to eliminate duplicates Z: 10 18.904 2.215 0.407 0.935 1.000 1.000 CA 1.410 10 residues pruned to eliminate duplicates Z: 13 17.664 1.908 0.338 0.928 1.000 1.000 CA 1.399 13 residues pruned to eliminate duplicates Z: 9 12.825 2.151 0.462 0.786 0.875 0.750 CA 1.282 9 residues pruned to eliminate duplicates Z: 12 22.669 1.964 0.714 0.873 1.000 0.727 CB 1.479 12 residues pruned to eliminate duplicates Z: 11 24.078 2.265 0.411 0.850 1.000 0.700 CA 1.765 11 residues pruned to eliminate duplicates Z: 11 22.635 2.102 0.748 0.788 1.000 0.700 CB 1.512 11 residues pruned to eliminate duplicates Z: 7 13.079 2.127 0.522 0.702 1.000 0.667 CA 1.372 7 residues pruned to eliminate duplicates Z: 13 23.742 2.033 0.771 0.792 1.000 0.667 CB 1.474 12 residues pruned to eliminate duplicates Z: 6 3.739 1.792 -0.046 0.371 1.000 0.600 CB 1.122 Z: 11 20.200 2.122 0.679 0.822 0.900 0.500 CA 1.506 11 residues pruned to eliminate duplicates Z: 9 13.104 2.162 -0.002 0.901 1.000 1.000 CA 1.532 9 residues pruned to eliminate duplicates Z: 10 24.133 2.229 1.030 0.881 0.889 0.889 CB 1.448 12 residues pruned to eliminate duplicates Z: 22 20.010 1.981 0.396 0.522 0.905 0.619 CB 1.708 24 residues pruned to eliminate duplicates Z: 6 11.958 1.953 0.357 0.669 1.000 1.000 N 1.726 5 residues pruned to eliminate duplicates Z: 12 23.485 2.074 0.741 0.848 1.000 0.545 CA 1.455 12 residues pruned to eliminate duplicates Z: 18 22.143 2.048 0.534 0.663 0.941 0.588 CA 1.562 18 residues pruned to eliminate duplicates Z: 29 32.651 2.122 0.656 0.691 1.000 0.643 CA 1.474 10 residues pruned to eliminate duplicates Z: 10 8.695 1.845 0.361 0.574 0.778 0.556 CB 1.381 8 residues pruned to eliminate duplicates Z: 15 20.044 2.101 0.579 0.575 0.857 0.500 CA 1.753 14 residues pruned to eliminate duplicates Z: 7 8.591 1.857 0.784 0.891 1.000 1.000 CA 0.761 7 residues pruned to eliminate duplicates Z: 8 8.342 2.207 -0.280 0.908 1.000 1.000 CA 1.409 8 residues pruned to eliminate duplicates Z: 31 33.137 2.165 0.700 0.568 0.900 0.567 CB 1.711 31 residues pruned to eliminate duplicates Z: 12 13.903 1.970 0.540 0.861 0.909 0.909 CA 1.116 Z: 13 14.937 1.930 0.305 0.824 1.000 0.833 CA 1.293 13 residues pruned to eliminate duplicates Z: 13 19.341 1.877 0.989 0.895 1.000 0.500 CB 1.072 13 residues pruned to eliminate duplicates Z: 12 19.957 1.996 0.588 0.811 1.000 0.636 CA 1.448 11 residues pruned to eliminate duplicates Z: 9 19.511 2.082 0.469 0.892 1.000 0.875 CA 1.620 10 residues pruned to eliminate duplicates Z: 10 9.178 1.834 0.536 0.632 0.778 0.667 CB 1.233 10 residues pruned to eliminate duplicates Z: 7 3.360 1.608 0.602 0.524 0.667 0.667 N 0.780 Z: 10 19.863 2.332 0.438 0.885 0.778 0.778 CA 1.833 10 residues pruned to eliminate duplicates Z: 12 19.686 2.012 0.786 0.865 1.000 0.818 CB 1.211 12 residues pruned to eliminate duplicates Z: 9 14.491 1.848 0.639 0.627 1.000 0.625 N 1.501 Z: 7 18.560 1.916 0.968 0.812 1.000 1.000 N 1.531 7 residues pruned to eliminate duplicates Z: 18 10.337 1.892 0.647 0.489 0.824 0.706 CB 0.988 Z: 14 19.237 2.127 0.677 0.552 0.846 0.462 CA 1.680 14 residues pruned to eliminate duplicates Z: 6 6.640 1.708 0.948 0.430 0.800 0.600 CA 1.200 6 residues pruned to eliminate duplicates Z: 17 27.276 2.063 0.588 0.894 0.938 0.625 CA 1.593 17 residues pruned to eliminate duplicates Z: 11 21.772 2.116 0.441 0.808 1.000 0.600 CA 1.726 12 residues pruned to eliminate duplicates Z: 10 21.120 2.031 0.786 0.874 1.000 0.778 CB 1.412 11 residues pruned to eliminate duplicates Z: 12 24.317 2.147 0.619 0.826 1.000 0.727 CA 1.590 12 residues pruned to eliminate duplicates Z: 11 16.005 2.164 0.091 0.832 1.000 0.900 CA 1.608 11 residues pruned to eliminate duplicates Z: 9 33.346 2.310 1.215 0.916 1.000 0.625 CA 1.628 9 residues pruned to eliminate duplicates Z: 21 17.655 2.085 0.481 0.454 0.800 0.500 CB 1.675 21 residues pruned to eliminate duplicates Z: 9 5.477 1.547 -0.136 0.618 1.000 0.625 N 1.295 Z: 8 23.199 2.111 0.776 0.837 1.000 0.857 CA 1.750 9 residues pruned to eliminate duplicates Z: 10 4.159 1.813 0.366 0.375 0.556 0.556 CB 1.152 10 residues pruned to eliminate duplicates Z: 31 28.073 2.061 0.748 0.696 0.867 0.633 CA 1.373 31 residues pruned to eliminate duplicates Z: 10 11.027 2.127 -0.138 0.901 0.889 0.889 CA 1.609 10 residues pruned to eliminate duplicates Z: 8 4.020 1.771 -0.130 0.389 0.857 0.714 CB 1.293 Z: 7 8.303 1.920 0.129 0.640 1.000 0.667 CB 1.372 7 residues pruned to eliminate duplicates Z: 11 10.740 1.668 0.627 0.481 0.900 0.700 CA 1.417 11 residues pruned to eliminate duplicates Z: 11 17.911 2.140 0.206 0.864 1.000 1.000 CB 1.609 11 residues pruned to eliminate duplicates Z: 7 11.639 2.089 0.455 0.530 1.000 0.667 CB 1.517 9 residues pruned to eliminate duplicates Z: 16 9.675 1.843 0.380 0.498 0.867 0.600 CB 1.135 6 residues pruned to eliminate duplicates Z: 9 7.104 1.956 0.361 0.545 0.875 0.875 CB 1.032 10 residues pruned to eliminate duplicates Z: 10 17.404 2.138 0.213 0.853 1.000 0.667 CA 1.654 10 residues pruned to eliminate duplicates Z: 30 31.889 2.106 0.773 0.715 0.966 0.724 CA 1.352 30 residues pruned to eliminate duplicates Z: 13 24.268 1.952 0.863 0.871 1.000 0.333 CA 1.405 23 residues pruned to eliminate duplicates Z: 8 5.698 1.689 0.305 0.451 0.857 0.571 CB 1.198 Z: 8 8.093 1.879 0.129 0.750 1.000 0.429 N 1.153 Z: 28 31.062 2.149 0.694 0.708 0.889 0.630 CB 1.529 28 residues pruned to eliminate duplicates Z: 6 10.382 1.958 0.753 0.762 1.000 0.800 CA 1.072 6 residues pruned to eliminate duplicates Z: 30 27.026 2.102 0.612 0.638 0.897 0.414 CA 1.452 30 residues pruned to eliminate duplicates Z: 14 22.822 1.965 0.865 0.817 1.000 0.769 CA 1.311 13 residues pruned to eliminate duplicates Z: 29 28.943 2.146 0.623 0.707 0.964 0.571 CA 1.350 29 residues pruned to eliminate duplicates Z: 7 6.469 1.561 0.512 0.507 1.000 0.833 N 1.112 7 residues pruned to eliminate duplicates Z: 16 26.504 2.210 0.559 0.920 1.000 0.933 CA 1.398 16 residues pruned to eliminate duplicates Z: 18 24.464 2.075 0.506 0.855 0.941 0.824 CA 1.488 18 residues pruned to eliminate duplicates Z: 7 5.781 1.709 -0.017 0.567 1.000 1.000 CB 1.316 Z: 16 19.365 2.042 0.410 0.793 0.933 0.867 CA 1.439 13 residues pruned to eliminate duplicates Z: 8 5.055 1.774 -0.076 0.422 0.857 0.714 CB 1.475 5 residues pruned to eliminate duplicates Z: 12 25.467 2.124 0.746 0.880 1.000 0.636 CB 1.500 12 residues pruned to eliminate duplicates Z: 8 10.241 1.747 0.814 0.586 0.857 0.571 CB 1.313 Z: 11 19.809 2.150 0.402 0.824 1.000 0.500 CB 1.569 11 residues pruned to eliminate duplicates Z: 11 14.678 1.934 0.364 0.864 0.900 0.900 CA 1.434 11 residues pruned to eliminate duplicates Z: 11 16.537 1.951 0.478 0.878 1.000 0.700 CB 1.315 11 residues pruned to eliminate duplicates Z: 15 17.880 1.904 0.674 0.792 1.000 0.500 CB 1.160 15 residues pruned to eliminate duplicates Z: 10 4.765 1.486 0.639 0.415 0.667 0.556 CB 1.069 Z: 11 21.021 1.901 0.700 0.864 1.000 0.500 N 1.508 12 residues pruned to eliminate duplicates Z: 14 18.935 1.927 0.853 0.855 1.000 0.615 CB 1.085 14 residues pruned to eliminate duplicates Z: 28 30.569 2.144 0.618 0.711 1.000 0.704 CA 1.400 28 residues pruned to eliminate duplicates Z: 12 12.683 1.823 0.556 0.786 0.909 0.545 CA 1.153 12 residues pruned to eliminate duplicates Z: 9 5.027 1.645 0.169 0.609 0.875 0.500 N 0.953 Z: 10 14.489 2.174 0.248 0.874 1.000 0.778 CA 1.295 10 residues pruned to eliminate duplicates Z: 16 21.683 2.101 0.420 0.704 1.000 0.867 CB 1.558 15 residues pruned to eliminate duplicates Z: 10 19.611 2.123 0.630 0.869 1.000 0.667 CB 1.380 10 residues pruned to eliminate duplicates Z: 10 23.613 2.132 1.092 0.898 1.000 0.778 CB 1.263 10 residues pruned to eliminate duplicates Z: 14 16.038 1.923 0.707 0.815 0.923 0.615 CA 1.116 14 residues pruned to eliminate duplicates Z: 22 23.301 2.128 0.625 0.555 0.857 0.476 CB 1.626 22 residues pruned to eliminate duplicates Z: 11 20.330 1.969 0.650 0.894 1.000 0.700 CB 1.419 12 residues pruned to eliminate duplicates Z: 8 8.275 1.638 0.290 0.660 1.000 0.857 CB 1.277 7 residues pruned to eliminate duplicates Z: 6 3.405 1.891 -0.272 0.446 1.000 0.800 CB 1.169 Z: 9 8.247 1.809 0.498 0.720 1.000 0.875 CB 0.882 7 residues pruned to eliminate duplicates Z: 11 11.071 1.956 0.457 0.848 1.000 1.000 CA 0.912 11 residues pruned to eliminate duplicates Z: 17 20.778 2.095 0.444 0.686 0.938 0.750 CA 1.544 11 residues pruned to eliminate duplicates Z: 9 9.135 1.860 0.406 0.662 1.000 0.875 CB 1.063 Z: 11 16.334 1.954 0.471 0.826 0.900 0.600 N 1.506 11 residues pruned to eliminate duplicates Z: 6 7.817 1.624 0.915 0.445 1.000 0.600 CB 1.190 Z: 11 15.606 1.973 0.405 0.779 1.000 0.500 CA 1.393 9 residues pruned to eliminate duplicates Z: 6 3.347 1.589 0.048 0.439 0.800 0.600 N 1.197 Z: 10 19.122 2.036 0.573 0.841 1.000 0.778 CB 1.485 10 residues pruned to eliminate duplicates Z: 15 15.860 1.967 0.493 0.578 0.929 0.500 CA 1.442 15 residues pruned to eliminate duplicates Z: 13 12.079 1.946 0.262 0.672 0.917 0.750 CA 1.322 14 residues pruned to eliminate duplicates Z: 6 3.744 1.627 0.033 0.477 0.800 0.800 CB 1.274 Z: 9 7.507 1.815 0.353 0.501 1.000 0.750 CB 1.080 8 residues pruned to eliminate duplicates Z: 10 17.438 2.041 0.937 0.900 1.000 0.444 CB 1.050 10 residues pruned to eliminate duplicates Z: 11 8.351 1.864 0.553 0.359 0.700 0.700 CB 1.518 8 residues pruned to eliminate duplicates Z: 6 3.616 1.782 0.312 0.724 1.000 0.800 CB 0.565 Z: 10 21.267 2.175 0.682 0.921 0.889 0.667 CB 1.535 12 residues pruned to eliminate duplicates Z: 13 22.201 2.000 0.769 0.815 1.000 0.583 CA 1.378 11 residues pruned to eliminate duplicates Z: 8 9.413 1.835 0.592 0.558 0.857 0.714 CA 1.343 8 residues pruned to eliminate duplicates Z: 20 14.979 1.870 0.528 0.544 0.842 0.474 CB 1.367 42 residues pruned to eliminate duplicates Z: 6 12.419 2.198 0.384 0.719 1.000 0.800 CB 1.497 6 residues pruned to eliminate duplicates Z: 9 11.994 1.975 0.336 0.710 0.875 0.625 CB 1.517 9 residues pruned to eliminate duplicates Z: 23 28.443 2.052 0.752 0.735 0.955 0.727 CA 1.431 23 residues pruned to eliminate duplicates Z: 10 7.384 1.701 0.516 0.337 0.889 0.444 CB 1.283 8 residues pruned to eliminate duplicates Z: 20 25.236 2.119 0.679 0.557 0.895 0.474 CB 1.720 20 residues pruned to eliminate duplicates Z: 9 22.742 2.261 1.165 0.893 1.000 0.750 CB 1.179 9 residues pruned to eliminate duplicates Z: 8 3.817 1.903 0.240 0.528 0.714 0.571 CB 0.833 8 residues pruned to eliminate duplicates Z: 13 19.972 1.961 0.626 0.858 1.000 0.583 CA 1.331 13 residues pruned to eliminate duplicates Z: 11 19.159 2.055 0.880 0.718 0.900 0.900 CA 1.430 11 residues pruned to eliminate duplicates Z: 7 7.399 1.897 0.434 0.668 1.000 0.667 N 0.951 Z: 6 2.993 1.505 0.075 0.485 0.800 0.800 CB 1.050 Z: 6 2.677 1.552 -0.011 0.798 0.800 0.400 CB 0.750 6 residues pruned to eliminate duplicates Z: 13 14.040 1.857 0.736 0.848 0.917 0.750 CA 1.018 13 residues pruned to eliminate duplicates Z: 6 8.773 1.492 0.860 0.819 1.000 0.800 CB 1.072 Z: 8 3.444 1.662 0.132 0.390 0.857 0.286 CB 0.907 Z: 18 17.839 1.979 0.510 0.597 0.882 0.706 N 1.497 18 residues pruned to eliminate duplicates Z: 17 29.295 2.126 0.995 0.860 0.938 0.562 CB 1.355 18 residues pruned to eliminate duplicates Z: 28 32.402 2.138 0.743 0.713 0.926 0.593 CA 1.489 28 residues pruned to eliminate duplicates Z: 12 20.662 2.115 0.542 0.861 0.909 0.818 CA 1.543 12 residues pruned to eliminate duplicates Z: 12 15.006 1.887 0.446 0.828 0.909 0.636 CA 1.374 11 residues pruned to eliminate duplicates Z: 6 6.436 1.752 0.463 0.658 0.800 0.800 CB 1.212 Z: 9 9.692 1.783 0.031 0.875 1.000 1.000 CA 1.355 Z: 8 7.460 1.815 -0.028 0.597 1.000 0.714 CB 1.456 8 residues pruned to eliminate duplicates Z: 20 19.979 2.045 0.318 0.629 1.000 0.684 CB 1.506 20 residues pruned to eliminate duplicates Z: 7 5.658 1.529 0.571 0.389 0.833 0.667 CB 1.298 Z: 6 2.678 1.495 0.347 0.299 0.800 0.400 CB 0.930 Z: 8 3.380 1.457 0.195 0.499 0.714 0.429 CB 1.028 Z: 8 2.099 1.828 -0.361 0.717 1.000 0.714 CB 0.558 Z: 31 32.733 2.169 0.677 0.554 0.933 0.667 CB 1.670 31 residues pruned to eliminate duplicates Z: 18 12.683 1.992 0.272 0.551 0.824 0.412 CB 1.402 16 residues pruned to eliminate duplicates Z: 13 7.587 1.699 0.306 0.407 0.917 0.333 CB 1.188 6 residues pruned to eliminate duplicates Z: 9 5.996 1.722 0.502 0.348 0.750 0.500 CB 1.289 Z: 7 6.506 1.857 0.255 0.555 1.000 0.500 N 1.081 Z: 14 13.598 2.086 0.239 0.655 0.846 0.615 CB 1.493 14 residues pruned to eliminate duplicates Z: 7 6.711 1.781 0.556 0.650 1.000 0.833 CB 0.859 8 residues pruned to eliminate duplicates Z: 11 17.339 2.125 0.734 0.854 0.800 0.300 CB 1.375 11 residues pruned to eliminate duplicates Z: 29 32.789 2.125 0.793 0.724 0.929 0.571 CA 1.430 29 residues pruned to eliminate duplicates Z: 14 28.355 2.202 0.678 0.914 1.000 0.846 CA 1.506 14 residues pruned to eliminate duplicates Z: 11 12.721 1.958 0.343 0.850 1.000 0.800 CA 1.133 11 residues pruned to eliminate duplicates Z: 8 4.806 1.782 -0.229 0.775 1.000 0.857 CB 1.037 8 residues pruned to eliminate duplicates Z: 10 16.857 1.854 0.775 0.819 1.000 0.778 CA 1.294 9 residues pruned to eliminate duplicates 7 1.459 1.407 0.280 0.301 0.500 0.333 CB 0.826 ? Z: 13 6.470 1.639 0.531 0.336 0.750 0.500 N 1.187 15 residues pruned to eliminate duplicates Z: 10 13.709 1.898 0.495 0.808 1.000 0.778 CA 1.232 10 residues pruned to eliminate duplicates Z: 10 11.129 1.991 0.597 0.819 1.000 0.667 CB 0.884 10 residues pruned to eliminate duplicates Z: 10 9.456 1.903 0.409 0.569 0.889 0.667 CB 1.238 10 residues pruned to eliminate duplicates Z: 9 11.433 1.780 0.567 0.750 0.875 0.875 CA 1.325 9 residues pruned to eliminate duplicates Z: 6 6.660 1.906 -0.038 0.816 1.000 1.000 CB 1.234 8 residues pruned to eliminate duplicates Z: 8 10.757 2.138 0.348 0.796 0.714 0.714 N 1.524 8 residues pruned to eliminate duplicates Z: 12 3.991 1.915 -0.209 0.368 0.818 0.364 CB 1.119 Z: 9 5.321 1.628 0.763 0.409 0.625 0.500 CB 1.154 Z: 10 3.436 1.546 0.384 0.325 0.667 0.444 CB 0.973 11 residues pruned to eliminate duplicates Z: 12 14.457 1.873 0.694 0.841 1.000 0.909 CA 1.024 12 residues pruned to eliminate duplicates Z: 11 21.052 2.195 0.791 0.742 0.800 0.600 CB 1.705 11 residues pruned to eliminate duplicates Z: 15 14.919 2.037 0.322 0.538 0.929 0.571 CA 1.536 14 residues pruned to eliminate duplicates Z: 15 21.479 2.071 0.790 0.789 0.929 0.571 CB 1.294 15 residues pruned to eliminate duplicates Z: 10 12.666 2.028 0.329 0.883 1.000 0.778 CA 1.132 10 residues pruned to eliminate duplicates Z: 12 13.696 1.966 0.459 0.885 0.909 0.818 CA 1.143 11 residues pruned to eliminate duplicates Z: 8 24.157 2.231 1.259 0.910 1.000 0.571 CB 1.285 8 residues pruned to eliminate duplicates Z: 7 3.082 1.523 0.028 0.361 0.833 0.500 N 1.120 Z: 6 7.750 1.468 0.867 0.763 1.000 0.600 N 1.001 6 residues pruned to eliminate duplicates Z: 15 26.464 2.212 0.621 0.870 0.929 0.786 CA 1.550 15 residues pruned to eliminate duplicates Z: 8 7.397 1.724 0.536 0.432 0.857 0.714 O 1.321 8 residues pruned to eliminate duplicates Z: 10 8.745 1.863 0.345 0.446 0.889 0.556 CA 1.383 10 residues pruned to eliminate duplicates Z: 7 3.465 1.360 0.795 0.405 0.667 0.500 CA 0.961 7 residues pruned to eliminate duplicates Z: 17 31.579 2.141 0.949 0.816 1.000 0.750 CA 1.437 16 residues pruned to eliminate duplicates Z: 17 18.399 2.081 0.322 0.674 0.938 0.875 CA 1.520 17 residues pruned to eliminate duplicates Z: 10 23.401 2.118 1.046 0.842 1.000 0.889 CA 1.341 10 residues pruned to eliminate duplicates Z: 7 5.003 1.521 0.691 0.250 0.833 0.667 C 1.270 Z: 20 10.630 1.768 0.480 0.303 0.895 0.579 CA 1.296 20 residues pruned to eliminate duplicates Z: 6 3.208 1.712 0.064 0.253 1.000 0.600 CB 1.047 Z: 11 14.250 1.968 0.572 0.884 0.900 0.900 CA 1.169 11 residues pruned to eliminate duplicates Z: 10 13.504 2.138 0.046 0.858 1.000 1.000 CB 1.481 10 residues pruned to eliminate duplicates Z: 19 8.607 1.710 0.405 0.360 0.778 0.333 CB 1.263 19 residues pruned to eliminate duplicates 7 1.319 1.429 -0.313 0.248 0.667 0.500 CB 1.100 ? Z: 6 2.772 1.390 0.256 0.507 1.000 0.600 N 0.705 Z: 17 28.926 2.106 0.911 0.880 0.938 0.500 CA 1.389 17 residues pruned to eliminate duplicates Z: 16 19.162 1.896 0.588 0.864 0.867 0.733 CB 1.390 16 residues pruned to eliminate duplicates Z: 34 27.410 2.020 0.701 0.614 0.879 0.636 CB 1.419 34 residues pruned to eliminate duplicates Z: 9 4.556 1.411 0.447 0.376 0.875 0.500 N 1.029 Z: 14 14.910 1.987 0.503 0.674 0.846 0.385 CB 1.394 14 residues pruned to eliminate duplicates Z: 6 3.431 1.353 0.295 0.787 1.000 1.000 CB 0.680 Z: 9 13.953 2.072 0.265 0.600 1.000 0.750 CB 1.712 9 residues pruned to eliminate duplicates Z: 11 4.611 1.439 0.314 0.438 0.800 0.600 CB 1.028 Z: 11 16.950 2.057 0.515 0.866 1.000 0.800 CB 1.260 11 residues pruned to eliminate duplicates Z: 10 4.220 1.589 0.008 0.414 0.889 0.667 CB 1.081 5 residues pruned to eliminate duplicates Z: 11 21.930 2.049 0.778 0.894 0.900 0.500 CB 1.517 11 residues pruned to eliminate duplicates Z: 6 2.364 1.470 0.190 0.349 0.800 0.400 CB 0.890 Z: 11 13.257 1.723 0.762 0.814 1.000 0.800 CA 1.051 10 residues pruned to eliminate duplicates Z: 6 11.124 1.860 0.732 0.706 1.000 0.800 CA 1.280 6 residues pruned to eliminate duplicates Z: 11 9.828 1.729 0.341 0.812 0.800 0.600 CA 1.276 10 residues pruned to eliminate duplicates Z: 7 2.208 1.230 0.451 0.247 0.833 0.333 CB 0.812 Z: 13 6.772 1.691 0.617 0.324 0.667 0.250 N 1.301 13 residues pruned to eliminate duplicates Z: 8 6.572 1.539 0.618 0.404 0.857 0.714 O 1.287 Z: 21 12.671 1.799 0.361 0.396 0.900 0.450 CB 1.435 20 residues pruned to eliminate duplicates Z: 10 7.874 1.661 0.328 0.565 0.889 0.667 CA 1.257 18 residues pruned to eliminate duplicates Z: 8 2.343 1.322 0.588 0.364 0.714 0.429 CB 0.684 Z: 33 24.137 2.060 0.554 0.459 0.875 0.625 CB 1.588 33 residues pruned to eliminate duplicates Z: 20 18.963 2.060 0.568 0.448 0.895 0.579 CB 1.588 20 residues pruned to eliminate duplicates Z: 16 10.665 1.743 0.242 0.410 1.000 0.333 N 1.398 8 residues pruned to eliminate duplicates Z: 7 2.820 1.240 0.577 0.410 0.667 0.500 CB 0.970 Z: 12 11.883 1.784 0.757 0.636 0.818 0.727 CB 1.230 12 residues pruned to eliminate duplicates Z: 10 16.808 2.206 0.258 0.776 1.000 0.556 CA 1.581 10 residues pruned to eliminate duplicates Z: 6 2.427 1.401 -0.008 0.776 0.800 0.600 CB 0.765 Z: 10 24.413 2.104 1.164 0.694 0.889 0.556 CA 1.684 10 residues pruned to eliminate duplicates 7 1.680 1.391 0.054 0.520 1.000 0.500 CB 0.459 ? Z: 12 16.751 1.939 0.730 0.889 1.000 0.909 CA 1.084 12 residues pruned to eliminate duplicates Z: 12 15.420 1.964 0.424 0.910 1.000 1.000 CA 1.179 12 residues pruned to eliminate duplicates Z: 14 13.713 1.988 0.391 0.633 0.923 0.692 CA 1.315 14 residues pruned to eliminate duplicates Z: 6 7.558 1.971 0.131 0.873 1.000 1.000 CA 1.104 6 residues pruned to eliminate duplicates Z: 30 28.853 2.179 0.494 0.579 0.897 0.690 CB 1.701 30 residues pruned to eliminate duplicates Z: 13 21.238 1.933 0.923 0.848 1.000 0.583 CA 1.224 13 residues pruned to eliminate duplicates Z: 16 22.670 1.979 0.596 0.717 1.000 0.733 N 1.522 16 residues pruned to eliminate duplicates Z: 7 4.350 1.472 0.405 0.600 1.000 0.667 CB 0.781 Z: 8 2.759 1.126 0.363 0.588 0.714 0.571 N 0.874 Using tripeptides from previous cycle as seeds Z: 7 3.237 1.355 0.087 0.454 1.000 0.833 CA 0.940 7 residues pruned to eliminate duplicates Z: 21 9.205 1.829 0.675 0.428 0.750 0.650 CB 0.965 19 residues pruned to eliminate duplicates Z: 15 15.853 1.960 0.494 0.760 1.000 0.857 CA 1.148 15 residues pruned to eliminate duplicates Z: 16 20.428 2.030 0.700 0.645 0.933 0.733 CA 1.431 16 residues pruned to eliminate duplicates Z: 15 18.995 2.168 0.464 0.623 1.000 0.786 CA 1.425 16 residues pruned to eliminate duplicates Z: 13 15.780 1.870 0.448 0.852 1.000 0.500 CA 1.245 13 residues pruned to eliminate duplicates Z: 16 25.410 2.110 0.881 0.687 0.933 0.733 CA 1.493 16 residues pruned to eliminate duplicates Z: 13 21.955 1.971 0.937 0.825 0.917 0.667 CB 1.367 13 residues pruned to eliminate duplicates Z: 15 32.729 2.156 1.013 0.778 1.000 0.714 CB 1.576 16 residues pruned to eliminate duplicates Z: 12 27.283 2.100 0.917 0.857 1.000 0.545 CB 1.505 12 residues pruned to eliminate duplicates Z: 22 19.719 1.958 0.670 0.544 0.905 0.524 CB 1.393 22 residues pruned to eliminate duplicates Z: 16 23.562 2.087 0.834 0.707 0.867 0.400 CB 1.519 16 residues pruned to eliminate duplicates Z: 12 23.032 2.028 0.938 0.840 0.909 0.273 CB 1.450 12 residues pruned to eliminate duplicates Z: 8 6.759 1.777 0.582 0.515 0.714 0.571 CB 1.253 8 residues pruned to eliminate duplicates Z: 9 8.800 1.807 0.626 0.715 1.000 0.625 CB 0.872 8 residues pruned to eliminate duplicates Z: 6 4.747 1.693 0.316 0.347 0.800 0.600 N 1.407 6 residues pruned to eliminate duplicates Z: 18 12.726 1.942 0.645 0.433 0.824 0.471 CB 1.257 10 residues pruned to eliminate duplicates 6 1.563 1.534 0.820 0.439 0.800 0.200 CB 0.333 ? Z: 6 3.740 1.351 0.443 0.336 1.000 0.600 N 1.025 6 residues pruned to eliminate duplicates Z: 15 8.628 1.896 0.526 0.369 0.714 0.500 CB 1.283 15 residues pruned to eliminate duplicates Z: 6 5.213 1.568 0.329 0.392 1.000 0.800 N 1.254 6 residues pruned to eliminate duplicates Z: 10 5.035 1.941 -0.034 0.438 0.889 0.778 CB 1.074 10 residues pruned to eliminate duplicates Z: 9 5.799 1.903 0.154 0.637 0.875 0.875 CB 0.938 9 residues pruned to eliminate duplicates Z: 21 16.396 1.900 0.458 0.482 0.850 0.600 CB 1.586 21 residues pruned to eliminate duplicates Z: 17 12.985 1.921 0.349 0.472 0.938 0.750 CB 1.376 21 residues pruned to eliminate duplicates Z: 12 11.473 1.972 0.563 0.663 0.727 0.364 CB 1.326 12 residues pruned to eliminate duplicates Z: 18 15.795 1.991 0.476 0.569 0.941 0.471 CA 1.295 17 residues pruned to eliminate duplicates Z: 11 12.912 2.086 0.293 0.757 1.000 0.500 CA 1.204 11 residues pruned to eliminate duplicates Z: 18 16.241 1.945 0.615 0.590 1.000 0.588 CA 1.151 15 residues pruned to eliminate duplicates Z: 10 16.135 2.090 0.720 0.840 0.889 0.667 CA 1.256 10 residues pruned to eliminate duplicates Z: 10 9.305 1.997 0.684 0.696 0.778 0.444 CA 0.991 10 residues pruned to eliminate duplicates Z: 18 17.237 1.956 0.624 0.589 0.882 0.588 CA 1.370 18 residues pruned to eliminate duplicates Z: 16 16.654 1.986 0.548 0.570 1.000 0.467 CB 1.308 16 residues pruned to eliminate duplicates Z: 16 14.965 2.016 0.536 0.564 0.867 0.267 CA 1.353 16 residues pruned to eliminate duplicates Z: 10 15.773 2.132 0.856 0.773 0.778 0.444 CA 1.342 10 residues pruned to eliminate duplicates Z: 14 13.247 1.965 0.599 0.543 0.923 0.385 CA 1.215 14 residues pruned to eliminate duplicates Z: 20 15.492 1.800 0.623 0.502 0.895 0.474 CA 1.357 20 residues pruned to eliminate duplicates Z: 16 13.536 1.905 0.809 0.548 0.933 0.333 CA 1.037 16 residues pruned to eliminate duplicates Z: 13 17.723 2.018 0.860 0.614 1.000 0.417 CA 1.223 13 residues pruned to eliminate duplicates Z: 10 25.223 2.237 1.028 0.901 1.000 0.889 CA 1.323 10 residues pruned to eliminate duplicates Z: 10 20.454 2.227 0.656 0.863 1.000 0.889 CA 1.356 10 residues pruned to eliminate duplicates Z: 10 21.599 2.225 0.655 0.914 1.000 1.000 CA 1.383 10 residues pruned to eliminate duplicates Z: 12 17.234 2.000 0.774 0.773 1.000 0.727 CB 1.151 12 residues pruned to eliminate duplicates Z: 11 19.654 2.166 0.805 0.799 0.900 0.700 CA 1.360 11 residues pruned to eliminate duplicates Z: 11 19.990 2.172 0.720 0.802 0.900 0.800 CA 1.444 11 residues pruned to eliminate duplicates Z: 11 24.681 2.076 1.037 0.839 1.000 0.500 CA 1.378 11 residues pruned to eliminate duplicates Z: 12 16.577 2.045 0.845 0.736 0.818 0.364 CB 1.310 12 residues pruned to eliminate duplicates Z: 13 14.662 1.724 0.734 0.616 0.917 0.667 CB 1.383 13 residues pruned to eliminate duplicates Z: 19 10.974 1.868 0.405 0.368 0.833 0.333 CB 1.362 19 residues pruned to eliminate duplicates Z: 9 14.134 1.977 0.673 0.628 0.875 0.625 N 1.530 9 residues pruned to eliminate duplicates Z: 24 19.311 1.957 0.452 0.454 0.870 0.522 CA 1.708 24 residues pruned to eliminate duplicates Z: 9 17.544 1.989 0.769 0.715 0.875 0.750 CA 1.658 9 residues pruned to eliminate duplicates Z: 11 11.048 1.874 0.436 0.608 0.800 0.700 CB 1.465 11 residues pruned to eliminate duplicates Z: 21 16.287 1.928 0.389 0.505 0.900 0.550 CB 1.504 21 residues pruned to eliminate duplicates Z: 21 17.733 1.908 0.411 0.547 0.950 0.650 CA 1.481 21 residues pruned to eliminate duplicates Z: 27 29.131 2.149 0.495 0.606 0.962 0.654 CA 1.672 27 residues pruned to eliminate duplicates Z: 29 25.277 2.089 0.598 0.572 0.893 0.536 CA 1.494 29 residues pruned to eliminate duplicates Z: 28 26.884 2.103 0.574 0.561 0.926 0.556 CA 1.590 28 residues pruned to eliminate duplicates Z: 19 20.262 2.185 0.507 0.567 0.944 0.444 CA 1.440 19 residues pruned to eliminate duplicates Z: 17 24.192 2.086 0.544 0.638 1.000 0.688 N 1.651 17 residues pruned to eliminate duplicates Z: 29 24.311 2.063 0.498 0.580 0.857 0.607 CA 1.606 29 residues pruned to eliminate duplicates Z: 28 29.381 2.104 0.565 0.617 1.000 0.593 CA 1.537 28 residues pruned to eliminate duplicates Z: 28 24.563 2.016 0.506 0.543 1.000 0.630 CA 1.493 28 residues pruned to eliminate duplicates Z: 27 26.820 2.144 0.520 0.568 0.962 0.654 CA 1.571 27 residues pruned to eliminate duplicates Z: 10 21.491 2.275 0.861 0.705 1.000 0.778 CA 1.405 10 residues pruned to eliminate duplicates Z: 27 27.234 2.140 0.510 0.604 0.962 0.731 CA 1.556 27 residues pruned to eliminate duplicates Z: 28 28.590 2.081 0.593 0.555 0.963 0.481 CB 1.634 28 residues pruned to eliminate duplicates Z: 19 17.760 2.160 0.463 0.571 0.889 0.611 CA 1.391 19 residues pruned to eliminate duplicates Z: 33 26.078 1.955 0.690 0.518 0.875 0.625 CB 1.567 33 residues pruned to eliminate duplicates Z: 11 19.735 2.160 0.738 0.695 0.900 0.500 CA 1.545 11 residues pruned to eliminate duplicates Z: 6 2.861 1.547 0.911 0.105 0.600 0.400 CA 1.191 6 residues pruned to eliminate duplicates Z: 33 25.636 1.987 0.528 0.513 0.969 0.656 CB 1.520 33 residues pruned to eliminate duplicates Z: 10 14.241 1.988 0.097 0.888 1.000 0.889 N 1.569 10 residues pruned to eliminate duplicates Z: 12 13.804 1.931 0.294 0.790 0.909 0.636 CA 1.421 12 residues pruned to eliminate duplicates Z: 11 20.022 2.028 0.477 0.854 1.000 0.700 CA 1.561 11 residues pruned to eliminate duplicates Z: 10 16.340 2.010 0.299 0.885 1.000 0.778 CA 1.506 10 residues pruned to eliminate duplicates Z: 10 17.801 2.084 0.381 0.867 1.000 0.556 CA 1.508 10 residues pruned to eliminate duplicates Z: 10 20.017 2.151 0.567 0.860 0.889 0.667 CB 1.638 11 residues pruned to eliminate duplicates Z: 10 20.368 2.164 0.627 0.799 0.889 0.444 CB 1.670 10 residues pruned to eliminate duplicates Z: 11 14.474 1.992 0.526 0.770 0.800 0.500 CA 1.481 11 residues pruned to eliminate duplicates Z: 15 12.858 2.122 0.330 0.476 0.714 0.643 CA 1.747 15 residues pruned to eliminate duplicates Z: 16 20.526 2.060 0.595 0.523 1.000 0.600 CA 1.576 17 residues pruned to eliminate duplicates Z: 6 11.870 1.995 0.792 0.722 1.000 0.600 CB 1.215 6 residues pruned to eliminate duplicates Z: 8 9.479 1.961 0.355 0.579 1.000 0.429 CA 1.249 8 residues pruned to eliminate duplicates Z: 13 19.404 2.165 0.545 0.595 0.833 0.583 CA 1.835 13 residues pruned to eliminate duplicates Z: 21 18.537 2.048 0.530 0.476 0.850 0.400 CB 1.594 20 residues pruned to eliminate duplicates Z: 7 9.927 1.777 1.100 0.432 0.833 0.833 N 1.399 7 residues pruned to eliminate duplicates Z: 21 15.039 2.037 0.417 0.441 0.800 0.450 CB 1.548 21 residues pruned to eliminate duplicates Z: 20 15.245 2.052 0.334 0.435 0.947 0.474 CB 1.442 20 residues pruned to eliminate duplicates Z: 21 16.924 1.965 0.513 0.475 0.850 0.500 CB 1.536 21 residues pruned to eliminate duplicates Z: 26 16.824 1.969 0.292 0.459 0.880 0.560 CB 1.567 26 residues pruned to eliminate duplicates Z: 21 18.367 2.074 0.344 0.476 0.950 0.650 CB 1.589 21 residues pruned to eliminate duplicates Z: 14 5.553 1.766 0.333 0.116 0.846 0.385 CB 1.255 14 residues pruned to eliminate duplicates Z: 21 12.825 2.002 0.456 0.334 0.750 0.450 CB 1.574 21 residues pruned to eliminate duplicates Z: 8 4.959 1.791 0.240 0.159 1.000 0.286 CB 1.280 8 residues pruned to eliminate duplicates Z: 16 20.590 2.174 0.298 0.718 1.000 0.867 CA 1.546 16 residues pruned to eliminate duplicates Z: 16 18.953 2.122 0.407 0.634 0.933 0.533 CA 1.549 16 residues pruned to eliminate duplicates Z: 19 14.379 1.999 0.182 0.563 0.889 0.611 CA 1.518 19 residues pruned to eliminate duplicates Z: 18 18.671 2.087 0.411 0.593 0.941 0.765 CA 1.495 18 residues pruned to eliminate duplicates Z: 20 13.583 1.940 0.284 0.521 0.895 0.579 CA 1.369 20 residues pruned to eliminate duplicates Z: 18 16.519 2.072 0.222 0.578 0.941 0.588 CB 1.560 18 residues pruned to eliminate duplicates Z: 17 15.800 2.124 0.208 0.607 0.938 0.562 CA 1.484 17 residues pruned to eliminate duplicates Z: 17 16.933 2.152 0.337 0.588 0.875 0.688 CA 1.545 17 residues pruned to eliminate duplicates Z: 18 17.519 2.068 0.550 0.573 0.882 0.588 CA 1.401 18 residues pruned to eliminate duplicates Z: 19 14.570 2.022 0.287 0.487 0.944 0.611 CA 1.417 19 residues pruned to eliminate duplicates Z: 17 19.125 2.137 0.337 0.588 1.000 0.562 CA 1.538 17 residues pruned to eliminate duplicates Z: 17 19.855 2.141 0.419 0.586 1.000 0.438 CA 1.504 17 residues pruned to eliminate duplicates Z: 18 19.116 2.038 0.561 0.619 0.941 0.706 CA 1.384 18 residues pruned to eliminate duplicates Z: 19 17.298 2.032 0.385 0.583 0.889 0.667 CA 1.505 19 residues pruned to eliminate duplicates Z: 13 14.043 2.100 0.472 0.599 0.833 0.583 CA 1.432 13 residues pruned to eliminate duplicates Z: 7 6.858 1.789 0.372 0.771 0.833 0.667 CA 1.077 8 residues pruned to eliminate duplicates Z: 11 16.150 1.810 0.670 0.850 1.000 0.900 CA 1.251 11 residues pruned to eliminate duplicates Z: 11 13.311 1.819 0.721 0.765 1.000 0.500 CA 1.063 11 residues pruned to eliminate duplicates Z: 11 15.019 1.823 0.703 0.756 1.000 0.600 CB 1.217 11 residues pruned to eliminate duplicates Z: 11 16.372 1.834 0.743 0.812 1.000 0.800 CA 1.235 12 residues pruned to eliminate duplicates Z: 10 13.523 1.839 0.493 0.879 1.000 0.889 CA 1.190 10 residues pruned to eliminate duplicates Z: 11 14.606 1.810 0.675 0.832 0.900 0.600 CA 1.272 11 residues pruned to eliminate duplicates Z: 10 16.187 1.940 0.704 0.888 0.889 0.778 CA 1.323 10 residues pruned to eliminate duplicates Z: 6 5.041 1.576 0.575 0.392 0.800 0.600 CA 1.273 6 residues pruned to eliminate duplicates Z: 32 33.438 2.127 0.735 0.556 0.903 0.677 CB 1.706 32 residues pruned to eliminate duplicates Z: 31 31.676 2.169 0.640 0.566 0.900 0.667 CB 1.694 31 residues pruned to eliminate duplicates Z: 30 29.242 2.191 0.500 0.556 0.897 0.655 CB 1.745 30 residues pruned to eliminate duplicates Z: 31 29.941 2.169 0.626 0.519 0.900 0.700 CB 1.690 31 residues pruned to eliminate duplicates Z: 30 29.759 2.213 0.584 0.553 0.897 0.586 CB 1.668 30 residues pruned to eliminate duplicates Z: 33 28.912 2.142 0.631 0.554 0.844 0.625 CB 1.645 33 residues pruned to eliminate duplicates Z: 31 32.018 2.179 0.595 0.552 0.933 0.600 CB 1.713 31 residues pruned to eliminate duplicates Z: 30 29.244 2.188 0.606 0.566 0.828 0.655 CB 1.752 30 residues pruned to eliminate duplicates Z: 33 24.409 2.111 0.476 0.513 0.812 0.531 CB 1.684 33 residues pruned to eliminate duplicates Z: 32 28.222 2.160 0.600 0.535 0.839 0.613 CB 1.690 32 residues pruned to eliminate duplicates Z: 31 36.099 2.188 0.709 0.584 0.900 0.667 CB 1.806 31 residues pruned to eliminate duplicates Z: 14 22.014 2.217 0.499 0.685 0.923 0.615 CB 1.680 14 residues pruned to eliminate duplicates Z: 31 34.170 2.205 0.664 0.547 0.900 0.667 CB 1.804 31 residues pruned to eliminate duplicates Z: 32 31.675 2.155 0.639 0.534 0.903 0.613 CB 1.725 32 residues pruned to eliminate duplicates Z: 32 29.658 2.172 0.560 0.534 0.871 0.581 CB 1.745 32 residues pruned to eliminate duplicates Z: 34 27.507 2.132 0.519 0.490 0.879 0.515 CB 1.700 34 residues pruned to eliminate duplicates Z: 33 29.025 2.097 0.621 0.526 0.875 0.594 CB 1.682 33 residues pruned to eliminate duplicates Z: 35 30.448 2.058 0.686 0.564 0.853 0.676 CA 1.658 35 residues pruned to eliminate duplicates Z: 31 32.331 2.202 0.612 0.543 0.900 0.667 CB 1.772 32 residues pruned to eliminate duplicates Z: 12 26.726 2.146 0.747 0.862 1.000 0.636 CB 1.578 12 residues pruned to eliminate duplicates Z: 12 27.958 2.199 0.862 0.871 0.909 0.818 CA 1.651 12 residues pruned to eliminate duplicates Z: 32 30.838 2.131 0.701 0.535 0.871 0.613 CB 1.695 32 residues pruned to eliminate duplicates Z: 6 3.194 1.691 -0.203 0.294 1.000 0.200 N 1.334 Z: 10 23.593 2.087 0.655 0.872 1.000 0.889 CA 1.659 10 residues pruned to eliminate duplicates Z: 15 18.405 1.952 0.736 0.667 0.929 0.714 CA 1.339 11 residues pruned to eliminate duplicates Z: 10 21.409 2.074 0.815 0.836 1.000 0.889 CA 1.419 11 residues pruned to eliminate duplicates Z: 11 17.047 1.926 0.656 0.815 0.900 0.700 CA 1.428 11 residues pruned to eliminate duplicates Z: 17 19.579 1.878 0.798 0.615 0.938 0.562 CB 1.387 13 residues pruned to eliminate duplicates Z: 11 21.526 2.024 0.651 0.805 1.000 0.500 N 1.560 11 residues pruned to eliminate duplicates Z: 9 20.459 2.205 0.604 0.811 1.000 0.750 CA 1.560 9 residues pruned to eliminate duplicates Z: 16 16.075 1.851 0.858 0.553 0.933 0.467 CA 1.227 16 residues pruned to eliminate duplicates Z: 15 20.296 1.963 0.781 0.651 0.929 0.571 CA 1.451 15 residues pruned to eliminate duplicates Z: 17 15.772 1.851 0.715 0.627 0.875 0.500 CA 1.259 17 residues pruned to eliminate duplicates Z: 15 23.242 1.968 0.770 0.714 1.000 0.500 CB 1.469 14 residues pruned to eliminate duplicates Z: 6 2.598 1.588 0.210 0.326 1.000 0.600 CA 0.732 6 residues pruned to eliminate duplicates Z: 29 29.611 2.138 0.669 0.694 0.964 0.571 CA 1.362 38 residues pruned to eliminate duplicates Z: 6 9.034 1.652 1.192 0.471 1.000 0.600 CA 1.150 6 residues pruned to eliminate duplicates Z: 20 12.517 1.892 0.307 0.441 0.842 0.632 CA 1.466 20 residues pruned to eliminate duplicates Z: 29 34.608 2.131 0.901 0.714 0.964 0.643 CA 1.379 29 residues pruned to eliminate duplicates Z: 28 31.010 2.185 0.625 0.723 0.889 0.704 CA 1.546 28 residues pruned to eliminate duplicates Z: 15 12.201 2.003 0.308 0.532 0.857 0.643 CA 1.407 15 residues pruned to eliminate duplicates Z: 29 31.664 2.130 0.623 0.670 1.000 0.464 CA 1.479 29 residues pruned to eliminate duplicates Z: 34 22.492 2.024 0.637 0.514 0.818 0.424 CB 1.424 34 residues pruned to eliminate duplicates Z: 28 23.394 2.049 0.587 0.569 0.963 0.741 CA 1.345 28 residues pruned to eliminate duplicates Z: 28 29.714 2.191 0.597 0.695 0.963 0.630 CA 1.421 28 residues pruned to eliminate duplicates Z: 27 26.172 2.140 0.587 0.634 0.885 0.500 CB 1.507 27 residues pruned to eliminate duplicates Z: 30 27.016 2.068 0.562 0.619 0.966 0.586 CA 1.438 30 residues pruned to eliminate duplicates Z: 30 33.288 2.126 0.624 0.681 1.000 0.759 CA 1.516 30 residues pruned to eliminate duplicates Z: 17 32.247 2.143 1.023 0.889 1.000 0.562 CA 1.338 17 residues pruned to eliminate duplicates Z: 29 25.631 2.141 0.543 0.644 0.893 0.571 CA 1.435 29 residues pruned to eliminate duplicates Z: 26 20.161 2.110 0.491 0.505 0.880 0.520 CA 1.450 26 residues pruned to eliminate duplicates Z: 11 19.329 2.251 0.936 0.648 0.800 0.600 CA 1.527 11 residues pruned to eliminate duplicates Z: 12 26.866 2.131 1.330 0.803 0.909 0.455 CB 1.377 12 residues pruned to eliminate duplicates Z: 10 18.674 2.212 1.106 0.760 0.889 0.111 CA 1.193 10 residues pruned to eliminate duplicates Z: 10 25.349 2.278 0.975 0.775 1.000 0.222 CA 1.473 10 residues pruned to eliminate duplicates Z: 13 27.468 2.122 1.040 0.633 1.000 0.250 CA 1.616 13 residues pruned to eliminate duplicates Z: 30 24.347 2.047 0.512 0.540 0.897 0.448 CA 1.568 30 residues pruned to eliminate duplicates Z: 12 28.812 2.136 1.249 0.747 1.000 0.636 CA 1.450 12 residues pruned to eliminate duplicates Z: 9 4.674 1.808 0.312 0.282 0.875 0.250 CB 1.018 Z: 8 7.261 1.544 0.580 0.422 1.000 0.571 CB 1.220 8 residues pruned to eliminate duplicates Z: 6 4.564 1.657 0.577 0.266 0.800 0.200 N 1.275 295 residues left after pruning, divided into chains as follows: A: 28 B: 8 C: 6 D: 20 E: 6 F: 21 G: 15 H: 9 I: 18 J: 18 K: 10 L: 11 M: 21 N: 10 O: 29 P: 18 Q: 30 R: 6 S: 11 CC for partial structure against native data = 27.93 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.478, Connect. = 0.678 for dens.mod. cycle 1 = 0.300, Contrast = 0.545, Connect. = 0.705 for dens.mod. cycle 2 = 0.300, Contrast = 0.619, Connect. = 0.739 for dens.mod. cycle 3 = 0.300, Contrast = 0.614, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.613, Connect. = 0.742 for dens.mod. cycle 5 = 0.300, Contrast = 0.611, Connect. = 0.744 for dens.mod. cycle 6 = 0.300, Contrast = 0.610, Connect. = 0.746 for dens.mod. cycle 7 = 0.300, Contrast = 0.608, Connect. = 0.748 for dens.mod. cycle 8 = 0.300, Contrast = 0.606, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.605, Connect. = 0.750 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 485 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 31.402 2.191 0.901 0.847 1.000 0.812 CA 1.399 B: 16 28.902 2.230 0.745 0.892 0.933 0.733 CA 1.475 16 residues pruned to eliminate duplicates C: 12 25.282 2.203 0.592 0.856 1.000 0.818 CA 1.603 D: 10 26.336 2.289 0.808 0.784 1.000 0.778 CA 1.652 10 residues pruned to eliminate duplicates E: 12 25.270 2.142 0.691 0.830 1.000 0.818 CA 1.581 12 residues pruned to eliminate duplicates F: 10 16.991 2.223 0.339 0.920 1.000 1.000 CA 1.340 G: 10 19.868 2.132 0.674 0.763 1.000 0.667 CA 1.469 H: 32 27.792 2.106 0.567 0.527 0.903 0.613 CB 1.632 14 residues pruned to eliminate duplicates I: 8 9.252 1.808 0.361 0.609 1.000 0.571 N 1.281 J: 30 23.811 2.127 0.486 0.540 0.828 0.552 CB 1.625 30 residues pruned to eliminate duplicates K: 17 21.960 2.059 0.687 0.854 0.812 0.500 CB 1.437 17 residues pruned to eliminate duplicates L: 8 12.342 2.096 0.383 0.589 1.000 0.571 CB 1.478 M: 30 28.350 2.185 0.494 0.574 0.862 0.621 CB 1.741 30 residues pruned to eliminate duplicates N: 7 8.483 2.057 -0.074 0.894 1.000 0.833 CB 1.304 7 residues pruned to eliminate duplicates O: 10 14.647 2.119 0.220 0.862 1.000 0.889 CA 1.387 P: 10 20.436 2.228 0.514 0.836 1.000 0.778 CB 1.512 Q: 10 12.818 2.180 0.077 0.783 0.889 0.556 CB 1.596 10 residues pruned to eliminate duplicates R: 18 27.836 2.240 0.658 0.685 0.882 0.706 CB 1.739 18 residues pruned to eliminate duplicates S: 12 20.030 2.080 0.414 0.811 1.000 0.636 CA 1.566 10 residues pruned to eliminate duplicates T: 6 8.243 2.191 0.380 0.812 0.800 0.800 CA 1.162 7 residues pruned to eliminate duplicates U: 11 13.326 2.031 0.583 0.787 0.900 0.900 CB 1.131 11 residues pruned to eliminate duplicates V: 11 18.852 2.056 0.456 0.843 1.000 0.900 CA 1.483 W: 15 29.849 2.295 0.726 0.898 0.929 0.714 CB 1.551 15 residues pruned to eliminate duplicates X: 7 5.334 1.675 0.771 0.476 0.833 0.500 CB 0.903 Y: 20 23.245 2.093 0.597 0.544 1.000 0.632 CA 1.528 8 residues pruned to eliminate duplicates Z: 12 12.395 1.965 0.136 0.866 0.818 0.727 CA 1.497 12 residues pruned to eliminate duplicates Z: 11 15.474 2.124 0.012 0.917 1.000 0.700 CA 1.606 11 residues pruned to eliminate duplicates Z: 13 20.103 1.987 0.634 0.847 1.000 0.583 CB 1.327 13 residues pruned to eliminate duplicates Z: 11 19.797 2.098 0.429 0.860 1.000 0.800 CA 1.536 9 residues pruned to eliminate duplicates Z: 7 6.346 1.864 0.121 0.487 0.833 0.500 CB 1.508 8 residues pruned to eliminate duplicates Z: 12 18.315 1.949 0.310 0.889 1.000 0.636 CA 1.557 12 residues pruned to eliminate duplicates Z: 12 15.216 1.920 0.340 0.834 1.000 0.636 CA 1.336 12 residues pruned to eliminate duplicates Z: 11 19.529 2.098 0.256 0.914 1.000 0.900 CA 1.657 11 residues pruned to eliminate duplicates Z: 30 29.102 2.204 0.529 0.551 0.862 0.552 CB 1.771 30 residues pruned to eliminate duplicates Z: 17 23.139 2.021 0.580 0.739 0.938 0.562 CA 1.560 11 residues pruned to eliminate duplicates Z: 30 35.831 2.163 0.661 0.671 1.000 0.517 CA 1.582 17 residues pruned to eliminate duplicates Z: 8 13.821 1.949 0.545 0.684 0.857 0.714 O 1.709 7 residues pruned to eliminate duplicates Z: 10 22.076 2.010 0.898 0.815 1.000 0.889 CA 1.467 10 residues pruned to eliminate duplicates Z: 10 22.671 2.186 0.650 0.890 1.000 0.667 CA 1.508 10 residues pruned to eliminate duplicates Z: 11 21.470 2.164 0.612 0.889 0.900 0.700 CA 1.556 11 residues pruned to eliminate duplicates Z: 17 16.716 2.028 0.202 0.737 0.875 0.812 CB 1.584 17 residues pruned to eliminate duplicates Z: 17 27.629 2.153 0.733 0.873 0.938 0.875 CA 1.439 17 residues pruned to eliminate duplicates Z: 11 19.512 2.062 0.682 0.824 0.900 0.600 CB 1.493 11 residues pruned to eliminate duplicates Z: 7 3.091 1.735 0.607 0.351 0.500 0.333 N 1.064 7 residues pruned to eliminate duplicates Z: 11 20.689 1.949 0.831 0.776 1.000 0.700 CA 1.437 11 residues pruned to eliminate duplicates Z: 11 14.839 2.003 0.634 0.880 1.000 0.600 CA 1.039 10 residues pruned to eliminate duplicates Z: 9 3.206 1.666 0.078 0.481 0.875 0.500 CB 0.735 Z: 12 9.763 1.770 0.649 0.520 0.909 0.545 CB 1.087 Z: 13 14.787 1.952 0.187 0.882 1.000 0.833 CA 1.333 13 residues pruned to eliminate duplicates Z: 16 22.837 2.143 0.687 0.879 0.867 0.867 CA 1.364 16 residues pruned to eliminate duplicates Z: 15 14.874 2.002 0.397 0.607 0.786 0.714 CB 1.633 Z: 13 19.159 1.965 0.753 0.883 1.000 0.750 CB 1.161 13 residues pruned to eliminate duplicates Z: 28 36.439 2.199 0.760 0.740 0.926 0.556 CA 1.577 28 residues pruned to eliminate duplicates Z: 6 4.891 1.855 0.127 0.455 1.000 0.400 CA 1.096 Z: 20 20.815 2.099 0.364 0.667 0.947 0.737 CB 1.508 12 residues pruned to eliminate duplicates Z: 8 13.052 2.063 0.654 0.574 0.857 0.714 CB 1.571 Z: 12 13.705 1.925 0.147 0.851 1.000 0.727 CA 1.386 12 residues pruned to eliminate duplicates Z: 15 19.624 1.914 0.765 0.797 0.929 0.571 CB 1.290 14 residues pruned to eliminate duplicates Z: 14 14.983 1.950 0.399 0.647 0.923 0.692 CA 1.438 14 residues pruned to eliminate duplicates Z: 23 17.568 1.920 0.644 0.524 0.818 0.545 CB 1.417 23 residues pruned to eliminate duplicates Z: 6 9.068 1.991 0.504 0.452 1.000 0.600 O 1.423 5 residues pruned to eliminate duplicates Z: 11 26.603 2.199 0.804 0.906 1.000 0.700 CB 1.508 12 residues pruned to eliminate duplicates Z: 12 15.716 1.946 0.176 0.829 1.000 0.727 CA 1.558 12 residues pruned to eliminate duplicates Z: 8 5.775 1.829 0.238 0.557 0.714 0.429 N 1.276 Z: 15 9.910 1.560 0.630 0.565 0.929 0.714 CB 1.054 Z: 11 22.155 2.042 0.706 0.904 1.000 0.600 CB 1.432 9 residues pruned to eliminate duplicates Z: 12 16.510 2.045 0.459 0.637 1.000 0.636 CB 1.468 15 residues pruned to eliminate duplicates Z: 10 15.502 1.990 0.559 0.866 1.000 0.556 CB 1.219 10 residues pruned to eliminate duplicates Z: 8 6.371 1.746 0.170 0.516 1.000 0.571 N 1.160 6 residues pruned to eliminate duplicates Z: 11 18.205 2.008 0.445 0.851 1.000 0.700 N 1.469 11 residues pruned to eliminate duplicates Z: 10 19.358 2.046 0.880 0.796 1.000 0.889 CA 1.294 Z: 17 33.864 2.180 0.939 0.856 1.000 0.688 CA 1.478 17 residues pruned to eliminate duplicates Z: 16 28.668 2.200 0.790 0.878 1.000 0.933 CA 1.364 16 residues pruned to eliminate duplicates Z: 12 18.996 2.109 0.311 0.849 1.000 0.818 CA 1.535 12 residues pruned to eliminate duplicates Z: 12 23.865 2.030 0.593 0.866 1.000 0.727 CA 1.629 12 residues pruned to eliminate duplicates Z: 32 31.925 2.057 0.759 0.622 0.935 0.645 CA 1.509 32 residues pruned to eliminate duplicates Z: 10 20.286 2.118 0.972 0.802 0.889 0.667 CB 1.400 10 residues pruned to eliminate duplicates Z: 11 9.083 1.603 0.373 0.587 1.000 0.800 CB 1.200 Z: 19 7.213 1.822 0.164 0.341 0.833 0.500 CB 1.144 9 residues pruned to eliminate duplicates Z: 15 22.005 2.175 0.318 0.815 1.000 0.857 CA 1.560 15 residues pruned to eliminate duplicates Z: 15 13.882 1.731 0.512 0.807 0.929 0.429 CB 1.168 15 residues pruned to eliminate duplicates Z: 14 18.591 1.903 0.598 0.824 1.000 0.769 CB 1.281 14 residues pruned to eliminate duplicates Z: 11 14.004 1.926 0.557 0.904 1.000 0.900 CA 1.051 11 residues pruned to eliminate duplicates Z: 10 3.520 1.625 -0.025 0.486 0.778 0.556 CB 0.965 Z: 10 8.258 1.911 0.275 0.413 1.000 0.667 CB 1.237 8 residues pruned to eliminate duplicates Z: 31 25.916 2.156 0.541 0.575 0.767 0.633 CB 1.728 31 residues pruned to eliminate duplicates Z: 13 9.084 1.631 0.494 0.606 1.000 0.917 CB 0.973 13 residues pruned to eliminate duplicates Z: 17 28.902 2.122 0.991 0.832 0.938 0.688 CA 1.370 17 residues pruned to eliminate duplicates Z: 16 22.073 2.195 0.404 0.718 0.933 0.733 CA 1.626 16 residues pruned to eliminate duplicates Z: 13 14.267 1.871 0.410 0.803 0.833 0.583 CA 1.438 13 residues pruned to eliminate duplicates Z: 14 11.637 2.020 0.214 0.531 0.923 0.615 CA 1.383 14 residues pruned to eliminate duplicates Z: 8 14.170 1.883 0.743 0.650 0.857 0.714 CA 1.655 8 residues pruned to eliminate duplicates Z: 10 13.687 1.819 0.463 0.739 1.000 0.667 CA 1.384 Z: 11 9.017 1.745 0.169 0.836 0.900 0.800 CA 1.162 Z: 8 3.663 2.037 -0.099 0.561 0.857 0.429 CB 0.830 8 residues pruned to eliminate duplicates Z: 7 5.805 1.735 0.770 0.283 0.667 0.167 CA 1.479 7 residues pruned to eliminate duplicates Z: 9 10.792 1.856 0.497 0.678 1.000 0.875 CB 1.165 10 residues pruned to eliminate duplicates Z: 13 17.799 2.023 0.419 0.798 1.000 0.583 CA 1.379 13 residues pruned to eliminate duplicates Z: 6 2.214 2.084 -0.135 0.430 1.000 0.600 CB 0.590 Z: 10 5.933 1.742 0.319 0.315 0.889 0.444 CB 1.189 10 residues pruned to eliminate duplicates Z: 14 17.138 1.965 0.574 0.784 0.923 0.692 CA 1.297 14 residues pruned to eliminate duplicates Z: 6 4.006 1.707 0.630 0.568 0.800 0.800 CB 0.753 Z: 11 4.826 1.759 0.175 0.337 0.700 0.500 CA 1.260 10 residues pruned to eliminate duplicates Z: 19 14.756 1.983 0.154 0.625 0.889 0.500 CA 1.520 19 residues pruned to eliminate duplicates Z: 11 17.037 1.959 0.434 0.786 1.000 0.900 CB 1.491 11 residues pruned to eliminate duplicates Z: 11 16.428 1.858 0.596 0.855 1.000 0.600 CB 1.293 11 residues pruned to eliminate duplicates Z: 6 7.285 2.006 0.124 0.786 0.800 0.600 CB 1.404 6 residues pruned to eliminate duplicates Z: 12 24.151 1.972 0.807 0.855 1.000 0.818 CA 1.509 12 residues pruned to eliminate duplicates Z: 20 18.008 2.061 0.471 0.470 0.842 0.474 CB 1.668 20 residues pruned to eliminate duplicates Z: 13 23.425 2.004 0.737 0.871 1.000 0.750 CA 1.416 12 residues pruned to eliminate duplicates Z: 6 7.088 1.455 0.681 0.839 1.000 0.800 N 0.968 Z: 12 20.651 2.104 0.632 0.871 0.909 0.818 CA 1.454 12 residues pruned to eliminate duplicates Z: 17 33.972 2.176 0.810 0.900 1.000 0.750 CA 1.540 17 residues pruned to eliminate duplicates Z: 30 29.496 2.170 0.471 0.566 0.897 0.655 CB 1.796 30 residues pruned to eliminate duplicates Z: 8 2.926 1.665 -0.103 0.483 1.000 0.571 CB 0.754 Z: 8 2.978 1.581 0.071 0.275 0.714 0.286 N 1.201 Z: 10 7.883 1.902 0.038 0.439 1.000 0.556 CA 1.416 10 residues pruned to eliminate duplicates Z: 11 20.855 2.172 0.685 0.865 0.900 0.900 CB 1.466 11 residues pruned to eliminate duplicates Z: 11 8.579 1.828 0.496 0.419 0.800 0.700 CA 1.349 10 residues pruned to eliminate duplicates Z: 6 7.103 1.850 0.206 0.570 1.000 0.600 O 1.331 6 residues pruned to eliminate duplicates Z: 11 16.285 1.903 0.623 0.865 1.000 0.700 CA 1.221 11 residues pruned to eliminate duplicates Z: 11 18.175 1.974 0.727 0.837 1.000 0.800 CA 1.262 11 residues pruned to eliminate duplicates Z: 11 14.923 1.953 0.384 0.813 1.000 0.600 CA 1.329 11 residues pruned to eliminate duplicates Z: 11 6.195 1.625 0.210 0.556 0.900 0.800 CB 1.049 11 residues pruned to eliminate duplicates Z: 11 17.085 2.025 0.660 0.916 1.000 0.700 CB 1.135 11 residues pruned to eliminate duplicates Z: 11 18.385 2.081 0.580 0.881 0.900 0.700 CA 1.423 11 residues pruned to eliminate duplicates Z: 20 22.162 2.018 0.502 0.699 1.000 0.842 CB 1.398 20 residues pruned to eliminate duplicates Z: 18 28.628 2.101 0.931 0.835 0.882 0.588 CA 1.453 18 residues pruned to eliminate duplicates Z: 9 12.868 1.905 0.325 0.690 1.000 0.625 CB 1.514 9 residues pruned to eliminate duplicates Z: 12 18.951 2.166 0.592 0.753 0.909 0.636 CA 1.454 12 residues pruned to eliminate duplicates Z: 7 8.373 1.723 0.524 0.763 1.000 0.833 CB 1.030 Z: 17 25.732 2.044 0.719 0.718 1.000 0.688 CA 1.503 17 residues pruned to eliminate duplicates Z: 15 10.311 1.791 0.594 0.414 0.857 0.357 CB 1.233 10 residues pruned to eliminate duplicates Z: 12 6.281 1.716 0.068 0.391 0.818 0.727 CB 1.418 Z: 6 3.412 1.633 -0.126 0.653 0.800 0.800 C 1.160 10 residues pruned to eliminate duplicates Z: 12 22.135 2.015 0.601 0.882 1.000 0.909 CA 1.497 12 residues pruned to eliminate duplicates Z: 11 11.064 1.824 0.337 0.828 1.000 0.900 CA 1.081 11 residues pruned to eliminate duplicates Z: 9 10.844 1.966 0.377 0.512 1.000 0.875 CB 1.400 Z: 9 10.048 1.634 0.673 0.657 1.000 0.500 CB 1.124 7 residues pruned to eliminate duplicates Z: 6 4.390 1.463 0.474 0.380 0.800 0.600 CA 1.293 Z: 11 10.654 1.806 0.272 0.835 1.000 0.600 CA 1.098 11 residues pruned to eliminate duplicates Z: 12 20.283 1.939 0.921 0.915 1.000 0.818 CB 1.160 11 residues pruned to eliminate duplicates Z: 6 2.732 1.408 0.178 0.471 1.000 0.800 CB 0.758 Z: 9 6.707 1.864 0.297 0.482 0.750 0.625 CA 1.332 8 residues pruned to eliminate duplicates Z: 10 8.158 1.797 0.625 0.632 0.889 0.667 CB 0.926 10 residues pruned to eliminate duplicates Z: 13 22.415 1.984 0.980 0.839 0.917 0.250 CB 1.342 13 residues pruned to eliminate duplicates Z: 7 8.136 1.699 0.782 0.578 0.833 0.667 CB 1.221 Z: 8 9.644 1.802 0.349 0.799 1.000 1.000 CB 1.155 8 residues pruned to eliminate duplicates Z: 10 14.604 1.861 0.468 0.862 1.000 0.778 CB 1.309 10 residues pruned to eliminate duplicates Z: 12 18.749 1.931 0.703 0.864 0.909 0.545 CA 1.387 12 residues pruned to eliminate duplicates Z: 8 13.860 1.895 0.525 0.725 1.000 1.000 CA 1.479 Z: 16 8.169 1.884 0.516 0.342 0.800 0.400 CB 1.096 16 residues pruned to eliminate duplicates 6 1.515 1.565 0.470 0.215 0.600 0.400 N 0.686 ? Z: 14 13.767 1.945 0.439 0.439 0.923 0.692 CA 1.573 15 residues pruned to eliminate duplicates Z: 10 9.058 1.772 0.489 0.601 0.889 0.667 CB 1.170 10 residues pruned to eliminate duplicates Z: 22 23.562 2.085 0.578 0.660 0.952 0.524 CB 1.414 22 residues pruned to eliminate duplicates Z: 17 30.460 2.209 0.884 0.866 0.938 0.500 CB 1.430 17 residues pruned to eliminate duplicates Z: 11 12.302 1.876 0.672 0.844 0.800 0.600 CB 1.153 12 residues pruned to eliminate duplicates Z: 9 4.343 1.643 0.410 0.302 0.625 0.375 O 1.322 9 residues pruned to eliminate duplicates Z: 22 21.162 1.987 0.558 0.510 0.857 0.571 CA 1.723 21 residues pruned to eliminate duplicates Z: 27 15.213 1.870 0.535 0.438 0.846 0.538 CB 1.310 49 residues pruned to eliminate duplicates Z: 6 2.184 1.615 0.423 0.435 0.600 0.200 CB 0.758 Z: 7 9.599 2.103 0.396 0.764 0.667 0.333 N 1.584 7 residues pruned to eliminate duplicates Z: 27 28.572 2.180 0.557 0.530 0.923 0.692 CB 1.737 27 residues pruned to eliminate duplicates Z: 17 32.614 2.187 0.992 0.906 0.938 0.688 CA 1.420 17 residues pruned to eliminate duplicates Z: 29 39.498 2.183 0.843 0.750 0.964 0.714 CB 1.539 30 residues pruned to eliminate duplicates Z: 11 12.367 1.962 0.304 0.703 1.000 0.800 CB 1.270 10 residues pruned to eliminate duplicates Z: 10 16.463 1.884 0.559 0.865 1.000 0.778 CA 1.368 10 residues pruned to eliminate duplicates Z: 17 19.489 2.041 0.316 0.687 0.938 0.750 N 1.630 20 residues pruned to eliminate duplicates 6 1.948 1.360 0.831 0.387 0.600 0.400 CB 0.658 ? Z: 7 5.697 1.555 0.466 0.599 0.833 0.333 CA 1.115 Z: 18 14.983 1.953 0.473 0.487 0.882 0.706 CB 1.451 17 residues pruned to eliminate duplicates Z: 19 23.970 1.852 0.926 0.671 0.944 0.667 CA 1.433 13 residues pruned to eliminate duplicates Z: 9 10.277 2.239 -0.145 0.927 1.000 1.000 CA 1.331 9 residues pruned to eliminate duplicates Z: 9 5.895 1.763 0.205 0.344 0.750 0.500 C 1.550 Z: 13 23.327 2.199 1.011 0.791 0.833 0.417 CB 1.415 13 residues pruned to eliminate duplicates Z: 11 22.014 1.867 0.876 0.903 1.000 0.600 CA 1.416 10 residues pruned to eliminate duplicates Z: 22 14.009 1.893 0.309 0.398 0.905 0.524 N 1.519 22 residues pruned to eliminate duplicates Z: 10 18.666 2.203 0.250 0.830 1.000 0.778 CA 1.700 10 residues pruned to eliminate duplicates Z: 6 7.160 1.640 0.579 0.547 1.000 1.000 CA 1.181 Z: 6 4.781 1.892 0.202 0.298 0.800 0.600 CB 1.474 Z: 13 8.395 1.571 0.367 0.421 0.917 0.667 O 1.337 Z: 11 16.245 1.905 0.709 0.857 1.000 0.800 CA 1.163 11 residues pruned to eliminate duplicates Z: 8 11.668 2.046 0.502 0.632 0.857 0.429 CA 1.480 8 residues pruned to eliminate duplicates Z: 14 18.601 1.954 0.686 0.821 1.000 0.923 CA 1.186 14 residues pruned to eliminate duplicates Z: 31 31.121 2.072 0.762 0.626 0.967 0.700 CA 1.430 31 residues pruned to eliminate duplicates Z: 8 8.189 1.641 0.718 0.564 1.000 0.714 CB 1.032 6 residues pruned to eliminate duplicates Z: 9 12.962 1.954 0.592 0.716 0.875 0.500 CA 1.385 9 residues pruned to eliminate duplicates Z: 15 13.305 1.987 0.207 0.591 0.857 0.714 CA 1.585 15 residues pruned to eliminate duplicates Z: 10 6.353 1.763 0.462 0.525 0.889 0.667 CB 0.902 10 residues pruned to eliminate duplicates Z: 14 11.558 1.829 0.566 0.545 0.846 0.692 CB 1.266 14 residues pruned to eliminate duplicates Z: 8 16.782 2.081 0.847 0.607 1.000 0.571 CA 1.491 8 residues pruned to eliminate duplicates Z: 6 6.778 1.600 0.234 0.758 1.000 1.000 O 1.221 Z: 10 13.648 2.124 -0.103 0.922 1.000 0.889 CA 1.680 10 residues pruned to eliminate duplicates Z: 7 3.791 1.347 0.297 0.353 1.000 0.667 N 1.039 Z: 20 10.591 1.663 0.502 0.410 0.895 0.474 CB 1.195 Z: 7 3.096 1.822 0.360 0.285 0.500 0.333 O 1.299 Z: 12 23.594 2.088 0.945 0.842 0.909 0.455 CB 1.436 12 residues pruned to eliminate duplicates Z: 7 5.154 1.501 0.782 0.376 1.000 0.500 CB 0.898 Z: 8 4.674 1.661 0.067 0.689 1.000 0.571 CB 0.839 Z: 9 3.453 1.626 0.265 0.342 0.875 0.875 CB 0.806 Z: 10 16.978 2.145 0.624 0.783 0.889 0.444 CA 1.425 10 residues pruned to eliminate duplicates Z: 26 35.105 2.222 0.708 0.724 0.960 0.640 CB 1.575 26 residues pruned to eliminate duplicates Z: 8 6.568 1.571 0.787 0.487 0.714 0.571 O 1.254 8 residues pruned to eliminate duplicates Z: 6 4.836 1.596 0.220 0.413 1.000 0.400 CA 1.216 12 residues pruned to eliminate duplicates 6 1.961 1.021 0.669 0.665 0.600 0.600 O 0.737 ? Z: 18 16.965 1.912 0.701 0.643 0.765 0.471 N 1.448 18 residues pruned to eliminate duplicates Z: 18 22.143 2.079 0.429 0.756 0.941 0.882 CA 1.529 18 residues pruned to eliminate duplicates Z: 12 16.097 2.012 0.504 0.605 1.000 0.636 CA 1.451 12 residues pruned to eliminate duplicates Z: 13 7.743 1.679 0.248 0.453 0.917 0.667 CA 1.222 13 residues pruned to eliminate duplicates Z: 8 11.076 1.975 0.620 0.626 1.000 0.571 CB 1.162 8 residues pruned to eliminate duplicates Z: 10 9.391 2.003 0.093 0.474 0.889 0.556 CB 1.652 10 residues pruned to eliminate duplicates Z: 8 4.969 1.861 0.157 0.419 0.857 0.714 CB 1.108 8 residues pruned to eliminate duplicates Z: 11 11.210 1.680 0.525 0.874 1.000 0.800 CB 1.007 11 residues pruned to eliminate duplicates Z: 17 9.169 1.836 0.294 0.491 0.875 0.625 CA 1.113 23 residues pruned to eliminate duplicates Z: 17 17.213 1.884 0.550 0.613 0.938 0.688 N 1.413 17 residues pruned to eliminate duplicates Z: 7 4.003 1.515 0.285 0.472 1.000 0.500 N 0.864 Z: 12 10.716 1.686 0.304 0.780 0.909 0.727 CB 1.263 12 residues pruned to eliminate duplicates 6 1.461 1.172 -0.192 0.531 1.000 0.400 N 0.669 ? Z: 7 6.074 1.582 0.510 0.532 1.000 0.833 CB 1.006 7 residues pruned to eliminate duplicates Z: 10 17.887 1.885 0.710 0.831 1.000 0.778 CB 1.391 11 residues pruned to eliminate duplicates Z: 9 5.963 1.519 0.874 0.332 0.750 0.250 CB 1.188 Z: 18 26.927 2.094 0.861 0.822 0.941 0.765 CA 1.348 18 residues pruned to eliminate duplicates Z: 12 17.857 1.880 0.722 0.863 1.000 0.818 CA 1.220 12 residues pruned to eliminate duplicates Z: 9 8.978 1.923 1.060 0.466 0.625 0.500 CB 1.328 9 residues pruned to eliminate duplicates Z: 10 11.131 1.828 0.635 0.765 0.889 0.667 CA 1.104 10 residues pruned to eliminate duplicates Z: 10 7.292 1.703 0.285 0.487 0.889 0.667 N 1.267 Z: 6 4.832 1.256 0.986 0.793 0.800 0.800 C 0.838 6 residues pruned to eliminate duplicates Z: 18 33.239 2.098 0.996 0.847 1.000 0.588 CA 1.429 18 residues pruned to eliminate duplicates Z: 12 19.818 2.027 0.718 0.840 0.909 0.636 CA 1.409 12 residues pruned to eliminate duplicates Z: 10 14.866 1.797 0.375 0.851 1.000 0.778 O 1.485 10 residues pruned to eliminate duplicates Z: 20 18.347 2.009 0.208 0.587 1.000 0.789 CB 1.596 20 residues pruned to eliminate duplicates Z: 6 13.748 1.840 0.996 0.860 1.000 1.000 CA 1.231 6 residues pruned to eliminate duplicates Z: 8 9.944 1.728 0.966 0.678 1.000 0.857 CB 0.939 8 residues pruned to eliminate duplicates Z: 29 23.758 2.072 0.541 0.468 0.857 0.607 CB 1.696 29 residues pruned to eliminate duplicates Z: 11 9.424 1.898 0.390 0.505 1.000 0.800 CA 1.124 11 residues pruned to eliminate duplicates Z: 9 15.982 2.182 0.691 0.760 0.875 0.500 CA 1.388 9 residues pruned to eliminate duplicates Z: 21 18.541 1.934 0.557 0.546 0.900 0.650 CA 1.463 41 residues pruned to eliminate duplicates Z: 7 2.947 1.379 0.476 0.492 0.667 0.500 CB 0.893 6 1.694 1.638 0.012 0.103 0.800 0.400 CB 0.947 ? Z: 6 2.007 1.846 0.252 0.249 0.800 0.400 CB 0.648 Z: 7 3.347 1.624 0.428 0.236 0.833 0.500 CB 0.961 Z: 18 15.406 2.016 0.257 0.605 0.941 0.529 CB 1.418 18 residues pruned to eliminate duplicates Z: 14 16.019 1.825 0.850 0.808 1.000 0.769 CA 1.006 14 residues pruned to eliminate duplicates Z: 8 4.572 1.570 0.286 0.321 0.857 0.714 N 1.216 Z: 12 9.580 1.691 0.532 0.430 0.909 0.636 N 1.319 12 residues pruned to eliminate duplicates Z: 9 10.513 1.790 0.547 0.871 0.750 0.375 CA 1.306 9 residues pruned to eliminate duplicates Z: 10 3.204 1.424 0.319 0.365 0.889 0.333 CB 0.739 7 residues pruned to eliminate duplicates Z: 10 19.147 2.141 0.231 0.913 1.000 0.778 N 1.713 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.184 1.773 0.852 0.297 0.800 0.600 CA 1.107 6 residues pruned to eliminate duplicates Z: 9 12.972 2.016 0.405 0.810 0.875 0.750 CA 1.412 9 residues pruned to eliminate duplicates Z: 6 5.005 1.828 0.525 0.450 0.800 0.600 CA 1.056 6 residues pruned to eliminate duplicates Z: 27 19.241 1.945 0.506 0.513 0.923 0.538 CA 1.378 21 residues pruned to eliminate duplicates Z: 6 3.386 1.726 0.559 0.100 0.800 0.400 CA 1.172 Z: 11 14.170 2.130 0.448 0.620 1.000 0.500 CA 1.298 11 residues pruned to eliminate duplicates Z: 27 28.140 2.128 0.637 0.642 0.962 0.769 CA 1.443 27 residues pruned to eliminate duplicates Z: 20 22.402 2.076 0.718 0.542 1.000 0.526 CA 1.383 20 residues pruned to eliminate duplicates Z: 20 22.983 2.044 0.791 0.549 0.947 0.737 CA 1.449 20 residues pruned to eliminate duplicates Z: 31 28.898 2.017 0.699 0.582 0.967 0.667 CA 1.472 41 residues pruned to eliminate duplicates Z: 15 22.716 1.952 0.819 0.817 1.000 0.643 CA 1.298 15 residues pruned to eliminate duplicates Z: 28 28.041 2.085 0.548 0.621 0.963 0.741 CA 1.550 28 residues pruned to eliminate duplicates Z: 28 28.441 2.100 0.698 0.602 0.926 0.778 CA 1.504 28 residues pruned to eliminate duplicates Z: 35 25.128 1.947 0.626 0.532 0.912 0.588 CA 1.446 35 residues pruned to eliminate duplicates Z: 28 31.263 2.111 0.677 0.635 1.000 0.741 CA 1.498 28 residues pruned to eliminate duplicates Z: 6 5.059 1.714 0.226 0.419 1.000 0.800 CB 1.172 5 residues pruned to eliminate duplicates Z: 6 2.740 1.305 0.436 0.450 1.000 0.600 CA 0.688 6 residues pruned to eliminate duplicates Z: 18 19.665 2.065 0.287 0.687 0.941 0.765 CB 1.606 18 residues pruned to eliminate duplicates Z: 17 17.992 2.078 0.344 0.683 0.938 0.750 CA 1.451 17 residues pruned to eliminate duplicates Z: 21 19.970 2.017 0.373 0.631 0.950 0.750 CB 1.500 21 residues pruned to eliminate duplicates Z: 12 14.715 2.131 0.147 0.684 1.000 0.636 CB 1.534 12 residues pruned to eliminate duplicates Z: 20 18.835 1.998 0.377 0.589 0.947 0.632 CB 1.522 21 residues pruned to eliminate duplicates Z: 10 16.837 2.197 0.524 0.759 0.889 0.667 CB 1.497 10 residues pruned to eliminate duplicates Z: 21 19.060 2.016 0.375 0.610 1.000 0.650 CB 1.385 21 residues pruned to eliminate duplicates Z: 19 23.760 2.147 0.368 0.651 1.000 0.722 CA 1.657 20 residues pruned to eliminate duplicates Z: 12 19.669 2.025 0.591 0.786 1.000 0.636 CA 1.431 12 residues pruned to eliminate duplicates Z: 20 20.737 2.063 0.534 0.639 0.947 0.737 CB 1.393 20 residues pruned to eliminate duplicates Z: 10 18.344 2.188 0.694 0.827 0.778 0.778 CB 1.598 10 residues pruned to eliminate duplicates Z: 16 26.179 2.170 0.558 0.702 1.000 0.800 CA 1.663 16 residues pruned to eliminate duplicates 6 1.331 1.563 0.096 0.283 0.600 0.200 CB 0.740 ? Z: 6 3.549 1.373 0.555 0.320 1.000 0.600 CB 0.907 6 residues pruned to eliminate duplicates Z: 11 9.400 1.899 0.685 0.452 0.800 0.400 CB 1.220 11 residues pruned to eliminate duplicates Z: 11 9.412 1.894 0.791 0.499 0.700 0.600 CB 1.255 11 residues pruned to eliminate duplicates Z: 10 12.812 2.019 0.712 0.622 0.889 0.667 CB 1.239 12 residues pruned to eliminate duplicates Z: 16 24.284 1.986 0.671 0.781 1.000 0.933 CA 1.474 17 residues pruned to eliminate duplicates Z: 13 17.941 2.088 0.278 0.794 1.000 0.750 CA 1.500 13 residues pruned to eliminate duplicates Z: 16 25.221 2.168 0.600 0.704 0.933 0.733 CA 1.670 16 residues pruned to eliminate duplicates Z: 16 23.698 2.135 0.526 0.698 1.000 0.800 CA 1.568 16 residues pruned to eliminate duplicates Z: 12 25.415 2.102 0.795 0.841 1.000 0.545 CA 1.515 12 residues pruned to eliminate duplicates Z: 17 24.583 2.060 0.606 0.734 1.000 0.688 CB 1.506 17 residues pruned to eliminate duplicates Z: 16 28.305 2.103 0.990 0.709 0.933 0.667 CA 1.548 16 residues pruned to eliminate duplicates Z: 19 21.892 1.951 0.670 0.563 1.000 0.500 CB 1.489 17 residues pruned to eliminate duplicates Z: 12 17.617 2.060 0.746 0.918 0.727 0.455 CB 1.431 12 residues pruned to eliminate duplicates Z: 17 22.708 2.086 0.797 0.624 0.875 0.500 CB 1.540 17 residues pruned to eliminate duplicates Z: 9 15.090 1.867 1.210 0.743 0.750 0.250 CB 1.387 9 residues pruned to eliminate duplicates Z: 9 12.258 1.809 0.431 0.742 1.000 0.750 CB 1.348 9 residues pruned to eliminate duplicates Z: 9 12.975 1.857 0.423 0.791 1.000 0.750 CB 1.345 9 residues pruned to eliminate duplicates Z: 9 9.896 1.779 0.700 0.715 0.875 0.625 CB 1.089 13 residues pruned to eliminate duplicates Z: 6 5.227 1.526 0.380 0.367 1.000 0.600 N 1.281 6 residues pruned to eliminate duplicates Z: 10 12.835 1.782 0.437 0.755 1.000 0.889 CB 1.332 10 residues pruned to eliminate duplicates Z: 12 6.862 1.648 0.402 0.494 0.818 0.545 CB 1.101 12 residues pruned to eliminate duplicates Z: 10 8.380 1.780 0.411 0.524 1.000 0.444 CB 1.086 10 residues pruned to eliminate duplicates Z: 17 12.983 2.045 0.547 0.469 0.875 0.688 CB 1.210 Z: 12 9.298 2.009 0.390 0.344 0.909 0.545 CB 1.308 7 residues pruned to eliminate duplicates Z: 19 11.897 1.963 0.545 0.424 0.833 0.444 CB 1.201 19 residues pruned to eliminate duplicates Z: 19 12.353 1.959 0.525 0.406 0.889 0.389 CB 1.210 18 residues pruned to eliminate duplicates Z: 18 9.484 2.014 0.336 0.349 0.824 0.471 CB 1.222 18 residues pruned to eliminate duplicates Z: 18 9.777 2.008 0.449 0.351 0.765 0.412 CB 1.253 18 residues pruned to eliminate duplicates Z: 18 13.131 2.022 0.443 0.472 0.824 0.588 CB 1.363 18 residues pruned to eliminate duplicates Z: 12 8.018 1.955 0.546 0.407 0.818 0.455 CB 1.078 12 residues pruned to eliminate duplicates Z: 12 8.308 1.969 0.336 0.410 1.000 0.455 CB 1.047 12 residues pruned to eliminate duplicates Z: 19 9.908 1.928 0.490 0.350 0.833 0.611 CB 1.147 19 residues pruned to eliminate duplicates Z: 11 11.258 1.984 0.627 0.478 0.900 0.700 CB 1.253 12 residues pruned to eliminate duplicates Z: 9 9.131 2.056 0.600 0.356 0.875 0.375 CB 1.310 9 residues pruned to eliminate duplicates Z: 11 6.976 2.001 0.488 0.322 0.800 0.300 CB 1.127 11 residues pruned to eliminate duplicates Z: 17 14.451 2.040 0.609 0.412 0.875 0.438 CB 1.380 17 residues pruned to eliminate duplicates Z: 26 17.056 2.019 0.559 0.486 0.800 0.600 CB 1.373 26 residues pruned to eliminate duplicates Z: 10 7.006 1.973 0.403 0.439 0.778 0.667 CB 1.155 10 residues pruned to eliminate duplicates Z: 18 11.202 1.937 0.400 0.488 0.824 0.588 CA 1.230 18 residues pruned to eliminate duplicates Z: 8 4.908 1.657 0.571 0.206 0.857 0.286 CB 1.177 Z: 13 13.732 1.967 0.457 0.674 0.917 0.583 CB 1.285 13 residues pruned to eliminate duplicates Z: 17 15.508 1.948 0.552 0.567 1.000 0.438 CA 1.202 21 residues pruned to eliminate duplicates Z: 12 16.113 1.953 0.621 0.772 1.000 0.455 CA 1.206 14 residues pruned to eliminate duplicates Z: 11 12.553 2.012 0.215 0.793 1.000 0.500 CA 1.256 11 residues pruned to eliminate duplicates Z: 10 13.225 2.054 0.693 0.781 0.889 0.889 CA 1.114 10 residues pruned to eliminate duplicates Z: 14 14.110 1.936 0.521 0.659 1.000 0.538 CB 1.147 12 residues pruned to eliminate duplicates Z: 11 16.494 1.927 0.807 0.800 1.000 0.800 CA 1.152 11 residues pruned to eliminate duplicates Z: 22 12.012 1.878 0.505 0.407 0.810 0.429 CA 1.263 18 residues pruned to eliminate duplicates Z: 10 13.206 2.051 0.617 0.778 1.000 0.444 CA 1.039 10 residues pruned to eliminate duplicates Z: 20 15.841 1.919 0.663 0.507 0.895 0.421 CA 1.264 22 residues pruned to eliminate duplicates Z: 10 13.099 2.070 0.738 0.756 0.889 0.444 CA 1.088 10 residues pruned to eliminate duplicates Z: 16 14.905 2.003 0.769 0.546 0.867 0.333 CA 1.198 16 residues pruned to eliminate duplicates Z: 12 18.227 1.926 0.986 0.704 1.000 0.273 CB 1.194 12 residues pruned to eliminate duplicates Z: 14 7.239 1.805 0.460 0.263 0.769 0.308 CA 1.298 14 residues pruned to eliminate duplicates Z: 12 15.552 2.052 0.536 0.775 0.909 0.545 CA 1.283 12 residues pruned to eliminate duplicates Z: 13 16.029 2.020 0.557 0.720 0.917 0.583 CA 1.316 13 residues pruned to eliminate duplicates Z: 13 18.337 2.022 0.857 0.704 0.917 0.667 CA 1.277 13 residues pruned to eliminate duplicates Z: 32 19.732 1.948 0.578 0.445 0.871 0.677 CA 1.401 33 residues pruned to eliminate duplicates Z: 11 18.801 2.040 0.795 0.911 1.000 0.800 CB 1.151 11 residues pruned to eliminate duplicates Z: 13 17.088 1.977 0.797 0.693 0.917 0.500 CB 1.270 13 residues pruned to eliminate duplicates Z: 13 18.239 1.936 0.921 0.726 0.917 0.750 CB 1.259 13 residues pruned to eliminate duplicates Z: 10 27.574 2.208 1.291 0.872 1.000 0.444 CB 1.325 10 residues pruned to eliminate duplicates Z: 12 15.208 1.972 0.241 0.851 0.909 0.545 CA 1.525 12 residues pruned to eliminate duplicates Z: 10 19.765 2.220 0.272 0.895 1.000 0.889 CA 1.673 10 residues pruned to eliminate duplicates Z: 19 11.670 1.714 0.378 0.646 0.833 0.722 CB 1.220 19 residues pruned to eliminate duplicates Z: 13 18.918 1.920 0.602 0.873 0.917 0.750 CB 1.411 12 residues pruned to eliminate duplicates Z: 12 13.879 1.939 0.442 0.807 0.818 0.455 CB 1.400 12 residues pruned to eliminate duplicates Z: 12 19.923 1.971 0.602 0.831 0.909 0.545 CA 1.572 12 residues pruned to eliminate duplicates Z: 11 23.632 2.135 0.565 0.874 1.000 0.500 CA 1.628 11 residues pruned to eliminate duplicates Z: 12 22.656 1.993 0.541 0.875 1.000 0.636 CA 1.618 12 residues pruned to eliminate duplicates Z: 13 19.303 1.875 0.589 0.844 0.917 0.750 CB 1.518 13 residues pruned to eliminate duplicates Z: 14 16.348 2.084 0.555 0.581 0.769 0.462 CB 1.683 14 residues pruned to eliminate duplicates Z: 22 22.141 2.049 0.441 0.457 1.000 0.524 CA 1.710 22 residues pruned to eliminate duplicates Z: 6 8.825 1.951 0.840 0.792 1.000 0.600 CB 0.851 6 residues pruned to eliminate duplicates Z: 15 19.399 2.070 0.418 0.676 0.929 0.643 CB 1.618 15 residues pruned to eliminate duplicates Z: 8 11.429 1.958 0.584 0.611 1.000 0.714 CA 1.253 8 residues pruned to eliminate duplicates Z: 17 17.467 1.995 0.623 0.513 0.875 0.625 CB 1.522 18 residues pruned to eliminate duplicates Z: 6 5.847 1.793 0.532 0.218 1.000 0.400 O 1.326 Z: 10 14.413 1.902 0.398 0.803 1.000 0.778 CA 1.386 10 residues pruned to eliminate duplicates Z: 10 18.502 1.919 0.780 0.865 1.000 0.889 CA 1.323 10 residues pruned to eliminate duplicates Z: 11 12.899 1.839 0.402 0.840 0.900 0.500 CB 1.311 11 residues pruned to eliminate duplicates Z: 11 14.273 1.814 0.668 0.867 0.900 0.600 CA 1.213 11 residues pruned to eliminate duplicates Z: 11 12.671 1.846 0.538 0.773 0.900 0.700 CB 1.232 11 residues pruned to eliminate duplicates Z: 12 12.444 1.733 0.404 0.808 1.000 0.727 CA 1.179 12 residues pruned to eliminate duplicates Z: 14 9.591 1.586 0.544 0.715 0.846 0.538 CB 1.057 14 residues pruned to eliminate duplicates Z: 12 13.958 1.771 0.605 0.802 0.909 0.545 CB 1.251 12 residues pruned to eliminate duplicates Z: 31 28.531 2.173 0.438 0.563 0.900 0.567 CB 1.741 31 residues pruned to eliminate duplicates Z: 30 31.279 2.196 0.555 0.573 0.897 0.586 CB 1.768 29 residues pruned to eliminate duplicates Z: 6 5.274 1.930 0.178 0.232 1.000 0.400 CA 1.416 6 residues pruned to eliminate duplicates Z: 30 34.226 2.219 0.628 0.568 0.931 0.621 CB 1.770 31 residues pruned to eliminate duplicates Z: 7 6.488 1.698 0.716 0.396 1.000 0.500 CA 1.015 7 residues pruned to eliminate duplicates Z: 30 30.972 2.178 0.649 0.569 0.862 0.621 CA 1.737 30 residues pruned to eliminate duplicates Z: 33 29.630 2.133 0.606 0.544 0.906 0.656 CB 1.617 33 residues pruned to eliminate duplicates Z: 31 25.632 2.129 0.484 0.522 0.867 0.667 CB 1.673 31 residues pruned to eliminate duplicates Z: 34 27.196 2.101 0.475 0.535 0.909 0.606 CB 1.625 34 residues pruned to eliminate duplicates Z: 30 29.083 2.197 0.573 0.568 0.828 0.724 CB 1.769 30 residues pruned to eliminate duplicates Z: 33 29.202 2.103 0.560 0.560 0.875 0.625 CA 1.696 33 residues pruned to eliminate duplicates Z: 29 33.651 2.238 0.613 0.608 0.893 0.643 CB 1.780 29 residues pruned to eliminate duplicates Z: 32 30.021 2.130 0.585 0.543 0.903 0.581 CB 1.696 32 residues pruned to eliminate duplicates Z: 34 29.933 2.119 0.610 0.510 0.909 0.515 CB 1.663 34 residues pruned to eliminate duplicates Z: 30 29.150 2.182 0.483 0.585 0.862 0.621 CA 1.788 30 residues pruned to eliminate duplicates Z: 31 29.760 2.160 0.549 0.537 0.900 0.667 CB 1.739 31 residues pruned to eliminate duplicates Z: 33 29.972 2.133 0.593 0.544 0.875 0.688 CB 1.706 32 residues pruned to eliminate duplicates Z: 11 24.262 2.211 0.681 0.890 0.900 0.800 CA 1.650 11 residues pruned to eliminate duplicates Z: 31 29.541 2.170 0.574 0.554 0.833 0.700 CB 1.798 31 residues pruned to eliminate duplicates Z: 30 32.881 2.186 0.703 0.584 0.862 0.586 CB 1.755 30 residues pruned to eliminate duplicates Z: 32 31.355 2.137 0.593 0.565 0.903 0.677 CB 1.719 32 residues pruned to eliminate duplicates Z: 19 21.468 1.886 0.774 0.649 0.944 0.500 CB 1.393 19 residues pruned to eliminate duplicates Z: 18 24.298 1.894 0.774 0.696 1.000 0.647 CA 1.466 18 residues pruned to eliminate duplicates Z: 13 22.170 1.989 0.572 0.778 1.000 0.750 CA 1.602 13 residues pruned to eliminate duplicates Z: 14 22.550 2.035 0.761 0.688 1.000 0.692 CB 1.469 14 residues pruned to eliminate duplicates Z: 15 22.730 1.993 0.719 0.712 1.000 0.643 CA 1.463 15 residues pruned to eliminate duplicates Z: 19 19.833 1.862 0.741 0.621 0.944 0.722 CA 1.362 19 residues pruned to eliminate duplicates Z: 16 21.631 1.964 0.717 0.670 1.000 0.600 CA 1.417 16 residues pruned to eliminate duplicates Z: 10 21.023 2.203 0.704 0.759 1.000 0.667 CA 1.483 10 residues pruned to eliminate duplicates Z: 15 24.787 2.013 0.721 0.737 1.000 0.786 CA 1.546 15 residues pruned to eliminate duplicates Z: 16 24.892 2.013 0.757 0.720 1.000 0.533 CA 1.490 17 residues pruned to eliminate duplicates Z: 11 25.261 2.153 1.061 0.727 1.000 0.700 CA 1.467 11 residues pruned to eliminate duplicates Z: 15 22.908 1.977 0.877 0.691 0.929 0.571 CA 1.492 15 residues pruned to eliminate duplicates Z: 17 19.842 1.963 0.783 0.649 0.875 0.688 CA 1.410 17 residues pruned to eliminate duplicates Z: 18 21.370 1.942 0.783 0.638 0.941 0.647 CB 1.398 18 residues pruned to eliminate duplicates Z: 18 24.602 1.884 0.880 0.657 1.000 0.647 CA 1.456 18 residues pruned to eliminate duplicates Z: 17 20.909 1.970 0.583 0.692 0.875 0.688 CA 1.607 17 residues pruned to eliminate duplicates Z: 30 28.622 2.102 0.638 0.673 0.966 0.690 CA 1.364 30 residues pruned to eliminate duplicates Z: 32 30.815 2.111 0.690 0.624 0.968 0.452 CB 1.426 32 residues pruned to eliminate duplicates Z: 31 33.615 2.123 0.711 0.674 0.933 0.500 CB 1.542 30 residues pruned to eliminate duplicates Z: 6 3.214 1.516 0.500 0.371 1.000 0.600 CA 0.726 6 residues pruned to eliminate duplicates Z: 31 36.372 2.101 0.821 0.682 0.967 0.700 CB 1.518 31 residues pruned to eliminate duplicates Z: 29 39.918 2.211 0.658 0.722 1.000 0.607 CB 1.683 30 residues pruned to eliminate duplicates Z: 6 4.538 1.733 0.207 0.469 1.000 1.000 CA 1.002 6 residues pruned to eliminate duplicates Z: 30 34.960 2.164 0.706 0.709 0.931 0.690 CA 1.562 30 residues pruned to eliminate duplicates Z: 30 38.611 2.156 0.739 0.714 1.000 0.655 CA 1.576 30 residues pruned to eliminate duplicates Z: 32 31.986 2.100 0.604 0.649 0.968 0.710 CB 1.534 32 residues pruned to eliminate duplicates Z: 29 32.656 2.182 0.657 0.672 0.964 0.571 CA 1.511 29 residues pruned to eliminate duplicates Z: 31 33.947 2.142 0.669 0.668 0.933 0.500 CA 1.589 31 residues pruned to eliminate duplicates Z: 30 36.531 2.170 0.770 0.685 0.966 0.621 CA 1.544 30 residues pruned to eliminate duplicates Z: 32 32.367 2.096 0.657 0.641 0.935 0.484 CB 1.568 32 residues pruned to eliminate duplicates Z: 32 30.881 2.124 0.703 0.591 0.903 0.581 CA 1.556 32 residues pruned to eliminate duplicates Z: 32 28.970 2.118 0.683 0.652 0.903 0.548 CA 1.403 32 residues pruned to eliminate duplicates Z: 31 31.731 2.152 0.685 0.655 0.867 0.567 CA 1.597 31 residues pruned to eliminate duplicates Z: 32 32.859 2.113 0.682 0.619 0.935 0.355 CB 1.586 32 residues pruned to eliminate duplicates Z: 32 31.078 2.137 0.621 0.643 0.903 0.645 CB 1.562 32 residues pruned to eliminate duplicates Z: 29 33.714 2.183 0.685 0.616 0.964 0.464 CB 1.610 29 residues pruned to eliminate duplicates Z: 28 38.075 2.211 0.687 0.724 1.000 0.519 CA 1.604 28 residues pruned to eliminate duplicates Z: 33 33.020 2.099 0.711 0.585 0.938 0.469 CA 1.597 33 residues pruned to eliminate duplicates Z: 31 27.955 2.107 0.482 0.626 0.933 0.533 CB 1.555 31 residues pruned to eliminate duplicates Z: 12 27.339 2.201 1.108 0.824 1.000 0.364 CA 1.342 12 residues pruned to eliminate duplicates Z: 30 35.847 2.163 0.639 0.729 1.000 0.690 CA 1.528 30 residues pruned to eliminate duplicates Z: 28 23.892 2.132 0.468 0.583 0.852 0.593 CA 1.594 28 residues pruned to eliminate duplicates Z: 7 5.985 1.668 0.336 0.598 1.000 0.667 CB 0.999 6 residues pruned to eliminate duplicates Z: 6 9.253 1.562 0.952 0.753 1.000 1.000 CA 1.084 7 residues pruned to eliminate duplicates Z: 7 3.125 1.486 -0.176 0.434 1.000 0.667 N 1.114 Z: 11 7.697 1.619 0.451 0.557 1.000 0.700 CB 0.981 13 residues pruned to eliminate duplicates Z: 11 8.585 1.578 0.496 0.542 1.000 0.700 CB 1.104 11 residues pruned to eliminate duplicates Z: 16 7.585 1.580 0.286 0.538 1.000 0.733 CB 0.929 17 residues pruned to eliminate duplicates Z: 8 7.941 1.701 0.493 0.672 1.000 0.571 CB 1.008 8 residues pruned to eliminate duplicates Z: 11 5.258 1.630 0.173 0.544 0.900 0.500 CB 0.925 11 residues pruned to eliminate duplicates Z: 21 9.028 1.562 0.270 0.503 0.950 0.650 CB 1.068 20 residues pruned to eliminate duplicates 305 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 12 D: 30 E: 19 F: 10 G: 11 H: 8 I: 6 J: 20 K: 28 L: 12 M: 20 N: 10 O: 30 P: 17 Q: 30 R: 6 S: 19 CC for partial structure against native data = 28.20 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.490, Connect. = 0.679 for dens.mod. cycle 1 = 0.300, Contrast = 0.554, Connect. = 0.706 for dens.mod. cycle 2 = 0.300, Contrast = 0.623, Connect. = 0.738 for dens.mod. cycle 3 = 0.300, Contrast = 0.616, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.613, Connect. = 0.741 for dens.mod. cycle 5 = 0.300, Contrast = 0.610, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.607, Connect. = 0.747 for dens.mod. cycle 8 = 0.300, Contrast = 0.605, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.604, Connect. = 0.750 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2422 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 478 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 30.580 2.213 0.877 0.870 1.000 0.867 CB 1.387 B: 17 33.304 2.134 0.951 0.852 0.938 0.688 CA 1.577 16 residues pruned to eliminate duplicates C: 17 28.157 2.170 0.713 0.869 1.000 0.750 CB 1.383 17 residues pruned to eliminate duplicates D: 13 24.064 2.036 0.801 0.837 1.000 0.667 CB 1.418 E: 17 29.439 2.103 0.912 0.883 0.938 0.812 CB 1.412 17 residues pruned to eliminate duplicates F: 11 28.243 2.270 0.722 0.876 1.000 0.800 CB 1.661 12 residues pruned to eliminate duplicates G: 13 18.702 1.891 0.706 0.820 0.917 0.667 CA 1.383 H: 17 30.500 2.133 0.726 0.898 1.000 1.000 CB 1.481 17 residues pruned to eliminate duplicates I: 11 15.157 1.935 0.595 0.741 0.900 0.600 N 1.391 J: 20 20.719 2.055 0.487 0.639 0.842 0.579 CB 1.622 14 residues pruned to eliminate duplicates K: 12 22.228 1.973 0.722 0.916 1.000 0.818 CB 1.393 L: 9 12.721 1.866 0.386 0.744 1.000 0.875 N 1.398 M: 30 33.426 2.171 0.628 0.609 0.931 0.690 CA 1.701 18 residues pruned to eliminate duplicates N: 12 17.815 1.930 0.608 0.873 1.000 0.727 CA 1.261 12 residues pruned to eliminate duplicates O: 13 19.242 1.962 0.614 0.913 1.000 0.667 CB 1.242 P: 29 32.260 2.214 0.645 0.601 0.893 0.679 CA 1.703 29 residues pruned to eliminate duplicates Q: 33 25.852 2.123 0.533 0.524 0.812 0.688 CA 1.688 33 residues pruned to eliminate duplicates R: 28 23.918 2.013 0.649 0.565 0.926 0.667 CA 1.406 13 residues pruned to eliminate duplicates S: 11 18.136 2.037 0.374 0.846 1.000 0.600 CA 1.522 T: 12 26.579 2.064 0.706 0.841 1.000 0.909 CA 1.697 11 residues pruned to eliminate duplicates U: 11 29.825 2.222 0.932 0.818 1.000 0.700 CB 1.668 11 residues pruned to eliminate duplicates V: 10 15.508 2.132 0.266 0.901 0.889 0.889 CA 1.539 10 residues pruned to eliminate duplicates W: 10 14.143 2.159 0.105 0.893 0.889 0.778 CA 1.596 10 residues pruned to eliminate duplicates X: 30 30.472 2.164 0.517 0.571 0.897 0.586 CA 1.794 30 residues pruned to eliminate duplicates Y: 18 18.443 2.018 0.325 0.741 0.882 0.765 CA 1.528 Z: 11 17.615 2.142 0.369 0.809 1.000 0.900 CA 1.451 11 residues pruned to eliminate duplicates Z: 10 16.756 2.194 0.324 0.873 0.889 0.778 CA 1.574 10 residues pruned to eliminate duplicates Z: 11 26.080 2.130 0.801 0.905 1.000 0.800 CB 1.530 12 residues pruned to eliminate duplicates Z: 10 18.713 2.218 0.499 0.844 0.889 0.667 CB 1.570 10 residues pruned to eliminate duplicates Z: 11 17.832 2.104 0.663 0.801 0.900 0.900 CA 1.376 11 residues pruned to eliminate duplicates Z: 10 22.112 2.121 0.586 0.918 1.000 0.778 CA 1.545 10 residues pruned to eliminate duplicates Z: 13 19.303 2.006 0.700 0.854 0.917 0.500 CB 1.316 13 residues pruned to eliminate duplicates Z: 16 13.516 1.893 0.579 0.569 0.800 0.667 CB 1.365 9 residues pruned to eliminate duplicates Z: 13 7.660 1.790 0.266 0.379 0.917 0.583 CB 1.210 Z: 10 8.788 1.881 0.260 0.615 1.000 0.667 CB 1.109 Z: 8 10.334 1.967 0.631 0.539 1.000 0.857 CB 1.172 7 residues pruned to eliminate duplicates Z: 11 14.993 1.858 0.383 0.874 1.000 0.800 CB 1.343 Z: 6 5.585 1.615 0.363 0.816 1.000 0.800 CA 0.862 Z: 12 16.625 1.998 0.335 0.876 1.000 0.909 CA 1.366 12 residues pruned to eliminate duplicates Z: 11 11.454 2.063 -0.022 0.873 1.000 0.900 CA 1.307 11 residues pruned to eliminate duplicates Z: 16 32.015 2.226 0.710 0.892 1.000 0.867 CB 1.560 16 residues pruned to eliminate duplicates Z: 30 26.337 2.061 0.564 0.574 0.897 0.655 CB 1.576 28 residues pruned to eliminate duplicates Z: 12 17.358 2.016 0.670 0.736 1.000 0.636 CB 1.257 12 residues pruned to eliminate duplicates Z: 30 31.507 2.058 0.767 0.714 0.931 0.655 CB 1.423 19 residues pruned to eliminate duplicates Z: 8 5.789 1.462 0.564 0.451 0.857 0.571 O 1.174 Z: 29 22.461 2.038 0.530 0.581 0.857 0.643 CB 1.470 29 residues pruned to eliminate duplicates Z: 11 18.419 2.073 0.423 0.912 1.000 0.900 CA 1.399 11 residues pruned to eliminate duplicates Z: 11 15.621 2.143 0.273 0.805 0.900 0.800 CA 1.543 11 residues pruned to eliminate duplicates Z: 12 28.478 2.048 0.850 0.878 1.000 0.909 CA 1.644 12 residues pruned to eliminate duplicates Z: 8 12.127 1.820 0.742 0.613 0.857 0.714 CA 1.515 Z: 22 21.453 1.994 0.394 0.679 0.905 0.667 CA 1.579 13 residues pruned to eliminate duplicates Z: 18 17.812 2.090 0.465 0.418 0.882 0.529 CB 1.741 18 residues pruned to eliminate duplicates Z: 32 30.393 2.021 0.719 0.652 0.968 0.581 CB 1.410 32 residues pruned to eliminate duplicates Z: 9 5.944 1.860 0.196 0.383 0.750 0.625 CA 1.426 Z: 10 20.123 2.115 0.426 0.915 1.000 0.889 CA 1.572 10 residues pruned to eliminate duplicates Z: 7 3.392 1.658 0.525 0.304 0.667 0.333 N 1.022 Z: 11 20.912 2.048 0.619 0.842 1.000 0.800 CA 1.486 11 residues pruned to eliminate duplicates Z: 11 14.221 1.910 0.461 0.877 1.000 0.800 CA 1.171 11 residues pruned to eliminate duplicates Z: 17 30.124 2.108 0.865 0.883 1.000 0.875 CB 1.385 17 residues pruned to eliminate duplicates Z: 12 19.487 2.092 0.255 0.914 1.000 1.000 CA 1.583 12 residues pruned to eliminate duplicates Z: 6 6.275 1.742 0.181 0.605 1.000 1.000 CB 1.234 Z: 15 19.193 1.940 0.508 0.913 1.000 0.929 CA 1.240 15 residues pruned to eliminate duplicates Z: 9 11.828 1.927 0.263 0.837 0.875 0.875 CA 1.468 9 residues pruned to eliminate duplicates Z: 12 22.264 1.994 0.513 0.906 1.000 0.727 CA 1.582 12 residues pruned to eliminate duplicates Z: 7 10.770 2.044 0.315 0.629 1.000 0.833 CB 1.448 7 residues pruned to eliminate duplicates Z: 32 28.179 2.063 0.732 0.637 0.903 0.581 CB 1.380 31 residues pruned to eliminate duplicates Z: 14 10.748 1.943 0.459 0.280 0.923 0.462 N 1.461 14 residues pruned to eliminate duplicates Z: 10 10.609 1.802 0.354 0.758 1.000 0.667 CB 1.152 Z: 11 20.913 2.070 0.837 0.842 1.000 0.600 CB 1.297 12 residues pruned to eliminate duplicates Z: 15 23.184 1.906 0.759 0.876 1.000 0.857 CA 1.344 15 residues pruned to eliminate duplicates Z: 22 9.122 1.815 0.382 0.499 0.810 0.524 CB 0.981 13 residues pruned to eliminate duplicates Z: 27 36.259 2.165 1.027 0.709 0.923 0.538 CB 1.453 27 residues pruned to eliminate duplicates Z: 32 23.429 1.947 0.621 0.551 0.935 0.710 CB 1.357 30 residues pruned to eliminate duplicates Z: 10 3.882 1.627 0.174 0.414 0.667 0.556 N 1.111 10 residues pruned to eliminate duplicates Z: 7 6.067 2.009 -0.076 0.797 1.000 0.833 CB 1.028 Z: 9 22.226 2.213 0.605 0.885 1.000 0.625 CB 1.598 9 residues pruned to eliminate duplicates Z: 23 17.252 1.981 0.293 0.582 0.909 0.682 CB 1.460 23 residues pruned to eliminate duplicates Z: 31 28.911 2.162 0.557 0.513 0.900 0.667 CB 1.721 31 residues pruned to eliminate duplicates Z: 11 19.833 2.018 0.762 0.901 1.000 0.500 CB 1.260 11 residues pruned to eliminate duplicates Z: 11 21.064 2.157 0.469 0.831 1.000 0.900 CA 1.580 11 residues pruned to eliminate duplicates Z: 6 4.564 1.820 0.825 0.463 0.800 0.600 CB 0.797 Z: 29 27.964 2.099 0.543 0.594 0.893 0.643 CB 1.669 29 residues pruned to eliminate duplicates Z: 11 29.666 2.134 0.873 0.938 1.000 0.700 CB 1.633 11 residues pruned to eliminate duplicates Z: 9 4.401 1.633 0.182 0.471 1.000 0.625 CB 0.831 Z: 10 15.646 2.138 0.218 0.893 0.889 0.889 CA 1.617 10 residues pruned to eliminate duplicates Z: 12 8.905 1.941 0.259 0.488 0.909 0.727 CB 1.223 11 residues pruned to eliminate duplicates Z: 16 32.952 2.165 1.193 0.938 0.933 0.800 CB 1.335 16 residues pruned to eliminate duplicates Z: 10 17.861 2.052 0.524 0.845 1.000 0.778 CB 1.416 11 residues pruned to eliminate duplicates Z: 11 26.847 2.145 0.694 0.901 1.000 0.700 CB 1.667 11 residues pruned to eliminate duplicates Z: 11 15.299 1.931 0.567 0.897 1.000 0.900 CA 1.144 Z: 11 14.795 1.979 0.411 0.881 0.900 0.800 CA 1.348 11 residues pruned to eliminate duplicates Z: 7 7.447 1.863 0.663 0.595 0.833 0.667 CB 1.076 Z: 11 20.595 2.174 0.424 0.844 1.000 0.600 CB 1.566 11 residues pruned to eliminate duplicates Z: 11 4.660 1.602 -0.008 0.536 0.800 0.600 CB 1.118 Z: 12 18.735 2.025 0.363 0.883 1.000 0.818 CA 1.480 12 residues pruned to eliminate duplicates Z: 8 5.183 1.787 0.150 0.520 0.857 0.571 CB 1.089 Z: 7 6.402 1.735 0.308 0.519 0.833 0.833 O 1.356 6 residues pruned to eliminate duplicates Z: 6 3.950 1.854 0.383 0.451 0.600 0.600 CB 1.208 6 residues pruned to eliminate duplicates Z: 11 22.028 2.091 0.439 0.889 1.000 0.700 CA 1.667 11 residues pruned to eliminate duplicates Z: 11 4.922 1.825 0.321 0.259 0.900 0.600 CB 0.946 11 residues pruned to eliminate duplicates Z: 7 5.942 1.681 0.008 0.750 1.000 0.667 CA 1.145 7 residues pruned to eliminate duplicates Z: 6 3.004 1.958 -0.433 0.780 1.000 0.800 CB 0.945 6 residues pruned to eliminate duplicates Z: 19 22.394 2.031 0.462 0.685 0.944 0.833 CB 1.588 19 residues pruned to eliminate duplicates Z: 13 13.847 1.952 0.418 0.816 0.917 0.750 CA 1.197 13 residues pruned to eliminate duplicates Z: 14 5.150 1.601 0.077 0.449 0.769 0.538 CB 1.136 7 residues pruned to eliminate duplicates Z: 11 28.403 2.100 0.990 0.916 1.000 0.500 CB 1.517 11 residues pruned to eliminate duplicates Z: 9 6.896 1.739 0.265 0.479 0.875 0.625 CB 1.294 Z: 30 29.393 2.120 0.741 0.644 0.862 0.552 CB 1.500 30 residues pruned to eliminate duplicates Z: 10 9.421 1.875 0.365 0.622 0.889 0.778 CA 1.230 10 residues pruned to eliminate duplicates Z: 17 36.083 2.143 0.997 0.900 1.000 0.812 CB 1.507 17 residues pruned to eliminate duplicates Z: 12 19.571 2.081 0.445 0.928 1.000 1.000 CA 1.374 12 residues pruned to eliminate duplicates Z: 8 3.907 1.724 0.090 0.444 0.857 0.571 CB 0.971 Z: 14 7.470 1.719 0.291 0.435 0.923 0.462 N 1.082 14 residues pruned to eliminate duplicates Z: 6 3.733 1.598 0.017 0.609 0.800 0.800 CB 1.158 Z: 6 7.497 1.843 0.247 0.873 1.000 0.800 CB 1.063 6 residues pruned to eliminate duplicates Z: 7 5.930 1.570 0.424 0.513 1.000 0.667 N 1.068 6 residues pruned to eliminate duplicates Z: 8 13.230 1.782 0.740 0.805 1.000 0.714 CB 1.236 Z: 11 16.270 2.053 0.313 0.720 1.000 0.700 CB 1.564 11 residues pruned to eliminate duplicates Z: 12 13.102 1.782 0.666 0.808 0.909 0.636 CB 1.119 12 residues pruned to eliminate duplicates Z: 8 5.042 1.640 0.231 0.482 0.714 0.571 N 1.346 Z: 21 20.810 2.036 0.383 0.696 0.900 0.700 CA 1.535 21 residues pruned to eliminate duplicates Z: 11 23.066 2.101 0.490 0.921 1.000 0.700 CA 1.639 11 residues pruned to eliminate duplicates Z: 11 14.365 1.939 0.519 0.910 1.000 0.800 CA 1.095 11 residues pruned to eliminate duplicates Z: 8 4.714 1.484 0.507 0.405 0.714 0.286 N 1.232 Z: 16 17.149 1.837 0.772 0.825 1.000 0.600 CB 1.026 20 residues pruned to eliminate duplicates Z: 17 25.164 2.102 0.613 0.828 1.000 0.812 CA 1.398 17 residues pruned to eliminate duplicates Z: 20 17.073 1.898 0.559 0.578 0.947 0.684 N 1.296 17 residues pruned to eliminate duplicates Z: 28 25.946 2.047 0.442 0.628 0.963 0.778 CA 1.559 30 residues pruned to eliminate duplicates Z: 19 10.189 1.690 0.557 0.473 0.778 0.667 CB 1.207 19 residues pruned to eliminate duplicates Z: 11 25.861 2.149 0.730 0.920 1.000 0.600 CB 1.549 11 residues pruned to eliminate duplicates Z: 10 18.339 2.020 0.901 0.847 1.000 0.667 CA 1.182 11 residues pruned to eliminate duplicates Z: 13 20.299 1.912 0.876 0.819 1.000 0.750 CA 1.238 13 residues pruned to eliminate duplicates Z: 17 18.360 1.948 0.615 0.717 0.812 0.812 CA 1.476 17 residues pruned to eliminate duplicates Z: 11 24.630 2.260 0.691 0.818 0.900 0.800 CB 1.718 11 residues pruned to eliminate duplicates Z: 10 13.586 1.683 0.761 0.904 0.889 0.556 CA 1.225 10 residues pruned to eliminate duplicates Z: 7 7.161 1.753 0.536 0.592 0.833 0.667 N 1.194 Z: 15 18.150 2.067 0.258 0.802 0.929 0.857 CA 1.543 15 residues pruned to eliminate duplicates Z: 21 19.028 2.088 0.403 0.639 0.850 0.650 CB 1.501 21 residues pruned to eliminate duplicates Z: 6 5.046 1.767 0.135 0.750 0.800 0.600 CA 1.126 Z: 32 27.387 2.113 0.498 0.487 0.935 0.613 CB 1.682 32 residues pruned to eliminate duplicates Z: 6 8.695 1.711 0.664 0.667 1.000 0.800 CB 1.170 Z: 18 21.126 2.097 0.451 0.631 0.941 0.647 CB 1.581 18 residues pruned to eliminate duplicates Z: 12 27.132 2.101 0.877 0.870 1.000 0.909 CA 1.515 13 residues pruned to eliminate duplicates Z: 11 14.977 1.995 0.484 0.552 1.000 0.700 CA 1.520 11 residues pruned to eliminate duplicates Z: 19 13.110 1.988 0.507 0.527 0.833 0.500 CB 1.205 19 residues pruned to eliminate duplicates Z: 12 14.209 1.902 0.515 0.539 1.000 0.727 CB 1.431 9 residues pruned to eliminate duplicates Z: 16 28.301 2.220 0.531 0.859 1.000 1.000 CB 1.582 16 residues pruned to eliminate duplicates Z: 11 16.399 1.959 0.645 0.760 1.000 0.800 CB 1.278 11 residues pruned to eliminate duplicates Z: 10 11.501 1.769 0.614 0.591 0.778 0.667 CA 1.583 10 residues pruned to eliminate duplicates Z: 9 10.291 1.804 0.467 0.593 0.875 0.750 CB 1.437 9 residues pruned to eliminate duplicates Z: 28 31.105 2.218 0.550 0.532 0.926 0.667 CA 1.822 28 residues pruned to eliminate duplicates Z: 8 7.294 2.012 0.177 0.479 0.857 0.571 CB 1.387 8 residues pruned to eliminate duplicates Z: 17 23.620 2.027 0.692 0.896 0.938 0.562 CB 1.317 17 residues pruned to eliminate duplicates Z: 10 6.694 1.911 0.163 0.388 0.889 0.556 CA 1.272 10 residues pruned to eliminate duplicates Z: 30 26.929 2.154 0.500 0.556 0.897 0.483 CB 1.635 30 residues pruned to eliminate duplicates Z: 8 4.033 1.572 0.409 0.301 0.714 0.571 CB 1.204 8 residues pruned to eliminate duplicates Z: 13 10.306 1.762 0.419 0.545 0.917 0.583 CB 1.242 14 residues pruned to eliminate duplicates Z: 9 14.162 2.155 0.147 0.859 1.000 1.000 CB 1.490 9 residues pruned to eliminate duplicates Z: 11 17.898 2.006 0.436 0.829 0.900 0.800 N 1.642 11 residues pruned to eliminate duplicates Z: 12 7.569 1.883 0.382 0.343 0.727 0.545 CA 1.430 12 residues pruned to eliminate duplicates Z: 11 17.829 1.923 0.899 0.905 1.000 0.700 CA 1.099 11 residues pruned to eliminate duplicates Z: 16 33.943 2.248 1.013 0.892 1.000 0.733 CB 1.392 16 residues pruned to eliminate duplicates Z: 7 2.603 1.289 0.644 0.340 0.667 0.500 CA 0.895 Z: 11 11.692 1.849 0.379 0.695 0.900 0.500 CB 1.348 11 residues pruned to eliminate duplicates Z: 8 7.813 1.773 0.422 0.809 1.000 0.857 CB 0.894 8 residues pruned to eliminate duplicates Z: 17 27.158 2.053 0.768 0.897 1.000 0.875 CA 1.339 17 residues pruned to eliminate duplicates Z: 11 12.605 2.009 0.318 0.808 0.800 0.600 CB 1.439 11 residues pruned to eliminate duplicates Z: 8 3.510 1.541 0.490 0.331 0.714 0.571 O 0.973 Z: 6 5.487 1.572 0.479 0.532 0.800 0.600 CB 1.278 Z: 19 12.250 1.745 0.502 0.546 0.889 0.611 CB 1.185 8 residues pruned to eliminate duplicates Z: 7 8.950 1.903 0.307 0.638 1.000 0.833 CA 1.291 7 residues pruned to eliminate duplicates Z: 6 4.371 1.582 0.324 0.400 0.800 0.800 O 1.296 7 residues pruned to eliminate duplicates 6 1.601 1.203 0.335 0.100 0.800 0.400 O 0.929 ? Z: 15 7.310 1.759 0.353 0.489 0.857 0.571 CB 0.969 6 residues pruned to eliminate duplicates Z: 9 10.778 1.755 0.690 0.599 0.875 0.875 CA 1.337 8 residues pruned to eliminate duplicates Z: 13 19.892 1.946 0.464 0.782 1.000 0.750 CA 1.573 13 residues pruned to eliminate duplicates Z: 23 22.310 1.910 0.670 0.528 0.909 0.636 CA 1.597 23 residues pruned to eliminate duplicates Z: 6 2.498 1.431 0.192 0.338 1.000 0.800 N 0.782 Z: 12 14.067 1.838 0.580 0.805 1.000 0.545 CA 1.120 12 residues pruned to eliminate duplicates Z: 8 15.864 2.169 0.464 0.829 1.000 0.857 CB 1.421 8 residues pruned to eliminate duplicates Z: 8 6.383 1.712 0.597 0.542 0.857 0.429 CB 0.989 Z: 18 11.261 1.880 0.474 0.452 0.882 0.588 CB 1.173 11 residues pruned to eliminate duplicates Z: 10 10.363 1.934 0.290 0.804 0.889 0.667 CA 1.194 10 residues pruned to eliminate duplicates Z: 10 13.861 1.989 0.448 0.745 0.889 0.333 CA 1.449 10 residues pruned to eliminate duplicates Z: 17 19.716 2.016 0.322 0.784 0.938 0.688 CA 1.536 18 residues pruned to eliminate duplicates Z: 17 25.707 2.096 0.769 0.831 0.938 0.562 CB 1.389 17 residues pruned to eliminate duplicates Z: 20 12.969 1.853 0.425 0.459 0.895 0.632 CB 1.314 22 residues pruned to eliminate duplicates Z: 12 12.189 1.715 0.341 0.866 1.000 0.909 CB 1.170 12 residues pruned to eliminate duplicates Z: 31 32.983 2.029 0.852 0.659 0.933 0.533 CA 1.481 31 residues pruned to eliminate duplicates Z: 12 15.266 1.883 0.449 0.907 0.909 0.818 CA 1.319 12 residues pruned to eliminate duplicates Z: 14 6.968 1.805 0.343 0.465 0.769 0.538 CA 1.075 14 residues pruned to eliminate duplicates Z: 6 2.448 1.592 0.043 0.579 0.800 0.600 N 0.764 Z: 17 32.530 2.114 0.862 0.906 0.938 0.625 CA 1.568 17 residues pruned to eliminate duplicates Z: 11 16.529 2.008 0.313 0.857 1.000 0.900 CB 1.461 11 residues pruned to eliminate duplicates Z: 8 4.343 1.974 -0.111 0.588 0.857 0.714 CB 1.003 8 residues pruned to eliminate duplicates Z: 8 9.145 1.816 0.377 0.553 1.000 0.714 CA 1.312 Z: 12 9.038 1.873 0.227 0.434 0.909 0.636 CA 1.397 12 residues pruned to eliminate duplicates Z: 7 4.845 1.550 0.215 0.624 0.833 0.333 C 1.122 7 residues pruned to eliminate duplicates Z: 15 20.460 1.957 0.547 0.886 1.000 0.929 CB 1.303 15 residues pruned to eliminate duplicates Z: 9 7.073 1.602 0.271 0.657 0.875 0.875 CA 1.213 Z: 8 10.670 1.928 0.531 0.570 1.000 0.714 CB 1.277 8 residues pruned to eliminate duplicates Z: 8 5.355 1.566 0.165 0.751 1.000 0.857 CB 0.887 8 residues pruned to eliminate duplicates Z: 12 15.700 1.956 0.831 0.823 0.909 0.636 CB 1.099 12 residues pruned to eliminate duplicates Z: 8 7.656 1.600 0.605 0.673 0.857 0.714 CB 1.121 7 residues pruned to eliminate duplicates Z: 9 8.142 1.778 0.197 0.771 0.875 0.750 CA 1.216 9 residues pruned to eliminate duplicates Z: 11 7.969 1.568 0.612 0.364 0.900 0.600 CA 1.282 10 residues pruned to eliminate duplicates Z: 6 3.858 1.318 0.319 0.517 1.000 0.400 CB 0.976 Z: 12 17.735 1.962 0.736 0.846 1.000 0.818 CA 1.166 12 residues pruned to eliminate duplicates Z: 26 31.582 2.166 0.767 0.716 0.880 0.680 CB 1.542 26 residues pruned to eliminate duplicates Z: 9 13.896 2.295 -0.122 0.927 1.000 1.000 CA 1.709 9 residues pruned to eliminate duplicates Z: 17 30.093 2.083 0.980 0.898 0.938 0.562 CB 1.391 17 residues pruned to eliminate duplicates Z: 7 2.697 1.512 0.294 0.388 0.667 0.667 O 0.950 7 residues pruned to eliminate duplicates Z: 10 8.864 1.755 0.898 0.482 0.889 0.444 CB 1.017 10 residues pruned to eliminate duplicates Z: 15 15.251 1.946 0.717 0.640 0.929 0.643 CB 1.153 15 residues pruned to eliminate duplicates Z: 17 23.084 2.065 0.495 0.748 1.000 0.938 CB 1.498 17 residues pruned to eliminate duplicates Z: 29 31.287 2.153 0.564 0.663 0.964 0.607 CB 1.565 29 residues pruned to eliminate duplicates Z: 6 4.554 1.715 0.271 0.493 0.800 0.400 CB 1.176 Z: 38 22.601 1.898 0.481 0.542 0.892 0.676 CA 1.422 38 residues pruned to eliminate duplicates Z: 16 20.980 1.920 0.622 0.852 1.000 0.933 CA 1.287 16 residues pruned to eliminate duplicates Z: 10 12.964 2.025 0.419 0.750 0.889 0.444 CA 1.353 10 residues pruned to eliminate duplicates Z: 7 3.416 1.423 0.993 0.513 0.500 0.500 CB 0.971 Z: 8 10.595 1.938 0.322 0.596 1.000 0.714 CB 1.426 Z: 20 11.376 1.666 0.542 0.521 0.895 0.526 CB 1.112 20 residues pruned to eliminate duplicates Z: 6 2.280 1.215 0.235 0.495 1.000 0.400 N 0.683 Z: 7 2.008 1.215 0.203 0.408 1.000 0.667 CB 0.618 8 1.305 1.510 -0.091 0.309 0.714 0.286 CB 0.622 ? Z: 10 3.715 1.515 0.272 0.405 0.778 0.667 CB 0.912 Z: 12 11.925 1.802 0.652 0.828 1.000 0.818 CA 0.909 12 residues pruned to eliminate duplicates Z: 14 7.804 1.555 0.459 0.440 0.846 0.385 CA 1.199 14 residues pruned to eliminate duplicates Z: 10 22.923 2.057 0.977 0.855 1.000 0.889 CA 1.386 10 residues pruned to eliminate duplicates Z: 7 3.341 1.715 0.104 0.156 0.833 0.333 C 1.317 7 residues pruned to eliminate duplicates Z: 25 22.035 1.986 0.498 0.572 1.000 0.750 CB 1.411 25 residues pruned to eliminate duplicates Z: 7 6.286 1.488 0.944 0.505 0.833 0.667 CB 1.058 Z: 17 23.278 2.048 0.451 0.825 1.000 0.625 CA 1.478 16 residues pruned to eliminate duplicates Z: 10 2.267 1.492 0.001 0.167 0.778 0.333 CB 0.976 Z: 6 2.402 1.644 -0.042 0.496 0.800 0.600 CB 0.856 6 residues pruned to eliminate duplicates Z: 8 9.002 2.055 0.448 0.594 1.000 0.571 N 1.045 Z: 8 7.206 1.696 0.289 0.528 1.000 0.571 O 1.212 6 residues pruned to eliminate duplicates Z: 6 2.304 1.288 0.503 0.267 0.800 0.600 O 0.867 Z: 7 11.874 1.796 0.978 0.804 1.000 0.833 CB 1.046 7 residues pruned to eliminate duplicates Z: 10 5.913 1.672 0.177 0.447 0.889 0.667 N 1.190 Z: 6 5.223 1.828 -0.027 0.775 1.000 0.800 CB 1.030 9 residues pruned to eliminate duplicates Z: 7 2.813 1.559 0.083 0.268 1.000 0.667 CB 0.885 Z: 8 9.179 1.586 0.545 0.807 1.000 0.857 CB 1.083 8 residues pruned to eliminate duplicates 6 1.419 1.255 0.143 0.317 0.600 0.400 CB 0.903 ? Z: 8 5.688 1.242 1.008 0.853 1.000 0.571 N 0.637 Z: 9 7.148 1.927 0.237 0.279 0.875 0.375 N 1.555 9 residues pruned to eliminate duplicates Z: 29 34.304 2.135 0.568 0.727 1.000 0.679 CB 1.578 29 residues pruned to eliminate duplicates Z: 13 14.207 1.951 0.637 0.718 0.917 0.250 CA 1.150 13 residues pruned to eliminate duplicates Z: 19 22.913 1.948 0.543 0.796 0.944 0.778 CA 1.467 17 residues pruned to eliminate duplicates Z: 10 4.693 1.400 0.480 0.372 0.778 0.444 N 1.113 6 1.969 1.287 0.429 0.395 0.600 0.400 O 0.892 ? Using tripeptides from previous cycle as seeds Z: 6 5.064 1.782 0.368 0.340 0.800 0.400 CA 1.383 6 residues pruned to eliminate duplicates Z: 7 3.800 1.550 0.093 0.310 1.000 0.667 CB 1.131 7 residues pruned to eliminate duplicates Z: 14 6.485 1.663 0.237 0.366 0.769 0.615 CB 1.312 10 residues pruned to eliminate duplicates Z: 8 4.198 1.437 0.251 0.560 0.857 0.571 N 0.971 8 residues pruned to eliminate duplicates Z: 11 8.804 2.033 0.275 0.488 0.900 0.600 CB 1.208 11 residues pruned to eliminate duplicates Z: 12 10.134 1.937 0.268 0.530 1.000 0.636 CB 1.208 12 residues pruned to eliminate duplicates Z: 10 11.920 1.988 0.515 0.561 0.778 0.667 N 1.599 10 residues pruned to eliminate duplicates Z: 10 11.809 1.809 0.581 0.641 0.889 0.778 N 1.357 10 residues pruned to eliminate duplicates Z: 27 28.535 2.073 0.664 0.633 0.923 0.692 CA 1.551 27 residues pruned to eliminate duplicates Z: 10 13.288 1.901 0.549 0.646 0.889 0.556 N 1.477 9 residues pruned to eliminate duplicates Z: 6 5.383 1.558 0.768 0.353 1.000 0.600 CA 1.024 6 residues pruned to eliminate duplicates Z: 18 19.683 1.978 0.470 0.647 0.882 0.706 CB 1.623 18 residues pruned to eliminate duplicates Z: 17 17.196 1.977 0.562 0.610 0.938 0.812 N 1.337 18 residues pruned to eliminate duplicates Z: 12 16.841 2.123 0.553 0.623 1.000 0.727 CB 1.372 12 residues pruned to eliminate duplicates Z: 20 25.347 2.170 0.661 0.570 0.947 0.737 CA 1.592 20 residues pruned to eliminate duplicates Z: 29 27.594 2.049 0.609 0.584 0.964 0.714 CB 1.514 29 residues pruned to eliminate duplicates Z: 32 26.261 1.980 0.496 0.599 0.968 0.677 CB 1.498 29 residues pruned to eliminate duplicates Z: 11 20.898 2.042 0.871 0.774 1.000 0.600 CA 1.358 11 residues pruned to eliminate duplicates Z: 24 22.659 2.034 0.590 0.584 0.957 0.652 CB 1.409 24 residues pruned to eliminate duplicates Z: 14 20.875 2.032 0.895 0.851 0.923 0.692 CB 1.206 14 residues pruned to eliminate duplicates Z: 27 28.589 2.114 0.507 0.597 1.000 0.731 CA 1.604 27 residues pruned to eliminate duplicates Z: 33 24.115 1.997 0.479 0.569 0.938 0.688 CB 1.441 31 residues pruned to eliminate duplicates Z: 16 24.092 1.942 0.845 0.821 1.000 0.867 CB 1.315 16 residues pruned to eliminate duplicates Z: 32 25.693 2.012 0.558 0.582 0.903 0.677 CA 1.507 32 residues pruned to eliminate duplicates Z: 23 25.518 2.084 0.572 0.613 0.955 0.773 CA 1.563 26 residues pruned to eliminate duplicates Z: 6 3.179 1.574 0.549 0.176 0.800 0.400 CA 1.078 6 residues pruned to eliminate duplicates Z: 22 22.660 2.002 0.494 0.604 0.952 0.762 CB 1.572 21 residues pruned to eliminate duplicates Z: 6 3.386 1.564 0.821 0.293 1.000 0.800 CA 0.670 6 residues pruned to eliminate duplicates Z: 21 18.801 2.078 0.327 0.627 0.850 0.750 CB 1.591 21 residues pruned to eliminate duplicates Z: 23 18.502 2.014 0.377 0.520 0.909 0.682 CB 1.535 23 residues pruned to eliminate duplicates Z: 17 25.499 2.219 0.363 0.715 1.000 0.938 CA 1.735 17 residues pruned to eliminate duplicates Z: 21 18.786 2.030 0.398 0.552 0.950 0.750 CB 1.481 21 residues pruned to eliminate duplicates Z: 19 17.971 2.094 0.219 0.609 0.944 0.556 CB 1.584 19 residues pruned to eliminate duplicates Z: 20 22.854 2.094 0.368 0.645 1.000 0.737 CB 1.598 21 residues pruned to eliminate duplicates Z: 10 23.250 2.212 0.858 0.838 0.889 0.778 CB 1.585 10 residues pruned to eliminate duplicates Z: 12 21.876 2.018 0.689 0.807 1.000 0.455 CA 1.481 12 residues pruned to eliminate duplicates Z: 17 24.821 2.138 0.643 0.678 0.938 0.750 CB 1.600 17 residues pruned to eliminate duplicates Z: 19 27.502 2.149 0.516 0.685 1.000 0.778 CB 1.679 19 residues pruned to eliminate duplicates Z: 21 23.849 2.067 0.576 0.588 0.950 0.600 CB 1.584 21 residues pruned to eliminate duplicates Z: 10 8.842 1.910 0.590 0.536 0.778 0.556 CB 1.204 11 residues pruned to eliminate duplicates Z: 6 8.719 1.703 1.003 0.429 1.000 0.600 CA 1.230 6 residues pruned to eliminate duplicates Z: 20 13.632 1.940 0.560 0.452 0.789 0.632 CB 1.375 20 residues pruned to eliminate duplicates Z: 6 5.091 1.562 0.633 0.493 1.000 0.800 CA 0.899 6 residues pruned to eliminate duplicates Z: 10 16.392 1.896 0.539 0.804 1.000 0.667 CB 1.437 10 residues pruned to eliminate duplicates Z: 6 8.065 2.013 0.322 0.369 1.000 0.600 CB 1.559 4 residues pruned to eliminate duplicates Z: 6 3.224 1.608 0.638 0.183 1.000 0.600 CA 0.802 6 residues pruned to eliminate duplicates Z: 11 7.693 1.733 0.405 0.394 0.800 0.700 N 1.397 11 residues pruned to eliminate duplicates Z: 10 13.101 2.003 0.575 0.504 0.889 0.667 CB 1.551 10 residues pruned to eliminate duplicates Z: 14 10.109 1.935 0.576 0.317 0.769 0.615 CA 1.464 14 residues pruned to eliminate duplicates Z: 10 6.815 1.875 0.247 0.407 0.889 0.667 CB 1.205 10 residues pruned to eliminate duplicates Z: 10 8.725 1.973 0.686 0.385 0.778 0.556 CB 1.271 9 residues pruned to eliminate duplicates Z: 6 3.362 1.390 0.763 0.380 0.800 0.400 N 0.871 6 residues pruned to eliminate duplicates Z: 20 10.245 1.843 0.397 0.437 0.842 0.526 CB 1.157 17 residues pruned to eliminate duplicates Z: 14 16.164 1.940 0.584 0.585 1.000 0.462 CB 1.344 11 residues pruned to eliminate duplicates Z: 11 16.970 2.075 0.673 0.801 1.000 0.600 CA 1.189 11 residues pruned to eliminate duplicates Z: 16 12.722 1.981 0.545 0.585 0.933 0.600 CA 1.060 16 residues pruned to eliminate duplicates Z: 14 11.958 2.002 0.521 0.603 0.846 0.769 CA 1.168 14 residues pruned to eliminate duplicates Z: 12 12.044 2.028 0.628 0.619 0.909 0.545 CA 1.081 12 residues pruned to eliminate duplicates Z: 16 16.034 2.004 0.733 0.582 0.933 0.533 CA 1.180 16 residues pruned to eliminate duplicates Z: 13 14.377 2.014 0.813 0.620 0.917 0.417 CA 1.108 13 residues pruned to eliminate duplicates Z: 15 16.718 2.002 0.742 0.597 0.929 0.357 CA 1.258 14 residues pruned to eliminate duplicates Z: 11 11.428 1.920 0.726 0.692 0.800 0.500 CB 1.143 11 residues pruned to eliminate duplicates Z: 18 15.300 1.931 0.678 0.491 1.000 0.294 CA 1.155 18 residues pruned to eliminate duplicates Z: 11 19.032 2.031 1.121 0.722 1.000 0.600 CA 1.143 11 residues pruned to eliminate duplicates Z: 10 9.190 1.797 0.996 0.475 1.000 0.556 CA 0.876 9 residues pruned to eliminate duplicates Z: 12 7.916 1.608 0.530 0.621 0.909 0.636 CB 0.952 12 residues pruned to eliminate duplicates Z: 25 18.061 2.058 0.465 0.483 0.833 0.542 CB 1.493 27 residues pruned to eliminate duplicates Z: 11 19.625 2.057 0.571 0.886 1.000 0.800 CA 1.386 11 residues pruned to eliminate duplicates Z: 28 24.501 2.071 0.576 0.646 0.889 0.704 CA 1.418 28 residues pruned to eliminate duplicates Z: 29 26.810 2.084 0.540 0.628 0.929 0.643 CB 1.507 28 residues pruned to eliminate duplicates Z: 12 23.287 2.031 0.778 0.880 1.000 0.727 CB 1.409 12 residues pruned to eliminate duplicates Z: 13 17.579 1.854 0.783 0.791 0.917 0.583 CA 1.297 13 residues pruned to eliminate duplicates Z: 13 19.645 1.998 0.724 0.736 1.000 0.583 CA 1.333 13 residues pruned to eliminate duplicates Z: 12 21.719 2.109 0.872 0.749 0.909 0.909 CB 1.461 12 residues pruned to eliminate duplicates Z: 30 27.098 2.050 0.607 0.645 0.931 0.724 CB 1.434 30 residues pruned to eliminate duplicates Z: 12 19.953 2.031 0.752 0.810 1.000 0.727 CB 1.290 12 residues pruned to eliminate duplicates Z: 29 23.325 2.077 0.478 0.625 0.893 0.679 CB 1.430 29 residues pruned to eliminate duplicates Z: 16 19.202 2.133 0.286 0.681 0.933 0.733 CA 1.639 16 residues pruned to eliminate duplicates Z: 17 19.374 2.095 0.396 0.641 0.938 0.625 CA 1.549 17 residues pruned to eliminate duplicates Z: 16 21.611 2.166 0.437 0.669 1.000 0.800 CA 1.533 16 residues pruned to eliminate duplicates Z: 14 13.127 2.135 0.433 0.446 0.923 0.615 CA 1.363 14 residues pruned to eliminate duplicates Z: 16 24.664 2.180 0.643 0.696 1.000 0.800 CA 1.487 16 residues pruned to eliminate duplicates Z: 18 20.392 2.062 0.479 0.662 1.000 0.765 CA 1.396 18 residues pruned to eliminate duplicates Z: 12 17.568 2.090 0.511 0.890 0.909 0.727 CB 1.328 13 residues pruned to eliminate duplicates Z: 12 20.867 2.048 0.635 0.842 1.000 0.636 CB 1.400 12 residues pruned to eliminate duplicates Z: 19 24.472 1.987 0.764 0.647 1.000 0.444 CA 1.434 17 residues pruned to eliminate duplicates Z: 12 26.035 2.060 0.930 0.865 1.000 0.182 CA 1.445 12 residues pruned to eliminate duplicates Z: 17 19.076 2.038 0.649 0.686 0.812 0.375 CB 1.473 17 residues pruned to eliminate duplicates Z: 8 12.614 1.965 0.980 0.695 0.857 0.429 CB 1.196 8 residues pruned to eliminate duplicates Z: 20 21.297 1.982 0.830 0.605 0.895 0.421 CA 1.363 20 residues pruned to eliminate duplicates Z: 16 11.953 1.833 0.598 0.497 0.733 0.333 CA 1.442 16 residues pruned to eliminate duplicates Z: 10 21.517 2.153 0.516 0.884 1.000 0.667 CA 1.588 11 residues pruned to eliminate duplicates Z: 9 19.098 2.267 0.335 0.910 1.000 0.875 CA 1.582 9 residues pruned to eliminate duplicates Z: 15 12.464 1.836 0.544 0.594 0.786 0.571 CA 1.368 15 residues pruned to eliminate duplicates Z: 11 18.765 2.116 0.753 0.774 0.800 0.500 CA 1.570 11 residues pruned to eliminate duplicates Z: 11 16.394 2.098 0.582 0.743 0.800 0.600 N 1.571 11 residues pruned to eliminate duplicates Z: 12 18.587 1.980 0.896 0.753 0.818 0.545 CA 1.456 11 residues pruned to eliminate duplicates Z: 11 19.035 2.043 0.730 0.896 0.800 0.400 CA 1.524 11 residues pruned to eliminate duplicates Z: 11 18.481 2.112 0.699 0.762 0.800 0.600 N 1.612 11 residues pruned to eliminate duplicates Z: 12 21.426 1.886 0.715 0.879 1.000 0.545 CB 1.448 12 residues pruned to eliminate duplicates Z: 11 26.057 2.015 1.010 0.849 1.000 0.500 N 1.509 12 residues pruned to eliminate duplicates Z: 6 10.007 1.846 0.762 0.694 1.000 0.600 CB 1.152 6 residues pruned to eliminate duplicates Z: 14 18.892 1.965 0.644 0.641 0.923 0.615 CB 1.540 14 residues pruned to eliminate duplicates Z: 6 10.313 1.749 0.645 0.835 1.000 0.800 CB 1.201 7 residues pruned to eliminate duplicates Z: 6 10.470 1.923 0.480 0.637 1.000 0.600 CA 1.447 6 residues pruned to eliminate duplicates Z: 7 9.495 1.932 0.496 0.504 0.833 0.333 CA 1.603 7 residues pruned to eliminate duplicates Z: 15 15.332 1.973 0.410 0.533 0.857 0.643 CA 1.663 15 residues pruned to eliminate duplicates Z: 14 13.113 1.911 0.443 0.536 0.846 0.615 CB 1.504 13 residues pruned to eliminate duplicates Z: 7 8.608 1.690 0.803 0.692 0.833 0.500 CB 1.161 7 residues pruned to eliminate duplicates Z: 13 7.985 1.710 0.118 0.732 0.833 0.833 CB 1.175 13 residues pruned to eliminate duplicates Z: 7 6.349 1.709 0.449 0.770 0.833 0.833 CB 0.989 7 residues pruned to eliminate duplicates Z: 13 12.567 1.730 0.473 0.729 0.917 0.667 CB 1.264 13 residues pruned to eliminate duplicates Z: 7 9.312 1.785 0.513 0.653 0.833 0.833 CB 1.465 7 residues pruned to eliminate duplicates Z: 14 11.190 1.743 0.288 0.685 0.923 0.692 CB 1.263 12 residues pruned to eliminate duplicates Z: 12 15.032 1.737 0.608 0.847 1.000 0.818 CB 1.204 11 residues pruned to eliminate duplicates Z: 10 17.764 1.766 0.914 0.900 1.000 0.889 CB 1.251 10 residues pruned to eliminate duplicates Z: 7 3.506 1.485 0.502 0.366 0.833 0.667 CA 0.889 6 residues pruned to eliminate duplicates Z: 6 4.928 1.586 0.722 0.272 0.800 0.600 CA 1.307 6 residues pruned to eliminate duplicates Z: 15 11.123 1.652 0.598 0.489 0.857 0.643 CB 1.329 15 residues pruned to eliminate duplicates Z: 32 28.030 2.134 0.560 0.494 0.871 0.581 CB 1.747 32 residues pruned to eliminate duplicates Z: 30 28.977 2.191 0.483 0.512 0.931 0.621 CA 1.757 30 residues pruned to eliminate duplicates Z: 31 28.534 2.149 0.606 0.515 0.867 0.600 CA 1.717 31 residues pruned to eliminate duplicates Z: 31 31.013 2.174 0.587 0.561 0.900 0.633 CB 1.719 32 residues pruned to eliminate duplicates Z: 6 5.697 1.785 0.285 0.382 1.000 0.600 CB 1.260 6 residues pruned to eliminate duplicates Z: 34 29.346 2.060 0.589 0.528 0.909 0.636 CA 1.670 34 residues pruned to eliminate duplicates Z: 29 28.262 2.229 0.454 0.511 0.929 0.536 CA 1.755 29 residues pruned to eliminate duplicates Z: 31 33.286 2.173 0.715 0.546 0.900 0.633 CB 1.732 31 residues pruned to eliminate duplicates Z: 16 25.665 2.010 0.918 0.678 0.933 0.400 CB 1.563 15 residues pruned to eliminate duplicates Z: 12 27.947 2.265 0.918 0.781 0.909 0.545 CB 1.667 12 residues pruned to eliminate duplicates Z: 30 32.752 2.209 0.598 0.581 0.897 0.690 CA 1.779 31 residues pruned to eliminate duplicates Z: 12 24.706 2.177 0.704 0.852 0.909 0.727 CB 1.634 12 residues pruned to eliminate duplicates Z: 31 32.450 2.186 0.573 0.538 0.933 0.700 CA 1.778 31 residues pruned to eliminate duplicates Z: 31 30.305 2.167 0.648 0.535 0.867 0.633 CB 1.727 31 residues pruned to eliminate duplicates Z: 31 31.840 2.186 0.539 0.537 0.933 0.633 CA 1.785 29 residues pruned to eliminate duplicates Z: 12 26.454 2.148 0.810 0.820 1.000 0.818 CB 1.554 12 residues pruned to eliminate duplicates Z: 30 28.954 2.177 0.603 0.553 0.862 0.621 CA 1.699 30 residues pruned to eliminate duplicates Z: 32 31.656 2.126 0.656 0.546 0.903 0.581 CB 1.708 32 residues pruned to eliminate duplicates Z: 34 26.928 2.089 0.488 0.513 0.879 0.576 CB 1.694 34 residues pruned to eliminate duplicates Z: 15 19.003 1.845 0.675 0.790 0.857 0.643 CA 1.485 13 residues pruned to eliminate duplicates Z: 12 24.515 2.019 0.498 0.907 1.000 1.000 CB 1.738 13 residues pruned to eliminate duplicates Z: 12 25.348 2.038 0.704 0.846 1.000 0.818 CA 1.635 12 residues pruned to eliminate duplicates Z: 14 17.082 1.918 0.572 0.651 0.923 0.615 CA 1.479 14 residues pruned to eliminate duplicates Z: 17 25.294 1.986 0.628 0.765 1.000 0.875 CB 1.546 18 residues pruned to eliminate duplicates Z: 12 25.657 2.065 0.629 0.881 1.000 0.818 N 1.665 13 residues pruned to eliminate duplicates Z: 12 24.782 2.034 0.679 0.863 1.000 0.636 N 1.605 12 residues pruned to eliminate duplicates Z: 12 24.253 2.065 0.583 0.840 1.000 0.636 CA 1.670 12 residues pruned to eliminate duplicates Z: 17 18.902 1.886 0.541 0.645 0.938 0.500 CA 1.514 17 residues pruned to eliminate duplicates Z: 18 24.727 1.919 0.690 0.735 1.000 0.765 CA 1.497 18 residues pruned to eliminate duplicates Z: 19 21.522 1.870 0.688 0.625 0.944 0.667 CB 1.513 18 residues pruned to eliminate duplicates Z: 14 23.250 2.020 0.905 0.759 1.000 0.692 CA 1.331 14 residues pruned to eliminate duplicates Z: 18 21.778 1.910 0.722 0.681 0.941 0.765 CA 1.445 18 residues pruned to eliminate duplicates Z: 6 4.916 1.466 0.587 0.590 0.800 0.600 CA 1.083 6 residues pruned to eliminate duplicates Z: 6 3.332 1.466 0.238 0.382 1.000 0.400 CA 0.931 6 residues pruned to eliminate duplicates Z: 29 36.642 2.152 0.771 0.722 0.964 0.714 CB 1.542 29 residues pruned to eliminate duplicates Z: 30 33.270 2.076 0.823 0.704 0.966 0.724 CB 1.405 30 residues pruned to eliminate duplicates Z: 29 32.781 2.148 0.624 0.692 0.964 0.679 CB 1.545 29 residues pruned to eliminate duplicates Z: 31 30.249 2.066 0.771 0.648 0.900 0.600 CB 1.461 31 residues pruned to eliminate duplicates Z: 27 38.745 2.203 0.826 0.762 0.962 0.692 CB 1.557 27 residues pruned to eliminate duplicates Z: 6 4.075 1.545 0.489 0.359 1.000 0.800 N 0.922 6 residues pruned to eliminate duplicates Z: 28 40.359 2.187 0.892 0.729 0.963 0.481 CB 1.586 28 residues pruned to eliminate duplicates Z: 18 36.058 2.239 0.861 0.786 1.000 0.706 CB 1.633 18 residues pruned to eliminate duplicates Z: 29 37.188 2.150 0.836 0.676 0.964 0.607 CB 1.571 29 residues pruned to eliminate duplicates Z: 30 28.392 2.096 0.686 0.676 0.897 0.483 CB 1.415 30 residues pruned to eliminate duplicates Z: 26 33.531 2.201 0.651 0.699 0.960 0.520 CB 1.603 26 residues pruned to eliminate duplicates Z: 26 35.417 2.192 0.776 0.745 0.960 0.800 CB 1.522 26 residues pruned to eliminate duplicates Z: 30 32.563 2.115 0.795 0.663 0.966 0.483 CB 1.419 30 residues pruned to eliminate duplicates Z: 29 34.995 2.116 0.766 0.713 1.000 0.429 CB 1.459 29 residues pruned to eliminate duplicates Z: 28 34.043 2.139 0.883 0.662 0.963 0.556 CB 1.453 28 residues pruned to eliminate duplicates Z: 30 30.818 2.081 0.745 0.669 0.897 0.483 CB 1.504 30 residues pruned to eliminate duplicates Z: 30 31.743 2.113 0.735 0.675 0.897 0.379 CB 1.527 30 residues pruned to eliminate duplicates Z: 30 34.434 2.126 0.763 0.630 0.966 0.552 CA 1.564 30 residues pruned to eliminate duplicates Z: 29 36.430 2.150 0.842 0.691 0.929 0.500 CB 1.572 29 residues pruned to eliminate duplicates Z: 28 38.371 2.181 0.841 0.725 0.963 0.667 CB 1.559 28 residues pruned to eliminate duplicates Z: 28 35.016 2.183 0.685 0.673 1.000 0.481 CB 1.562 28 residues pruned to eliminate duplicates Z: 29 34.058 2.147 0.672 0.692 0.964 0.571 CA 1.560 29 residues pruned to eliminate duplicates Z: 31 31.955 2.075 0.756 0.605 0.967 0.400 CB 1.499 31 residues pruned to eliminate duplicates Z: 29 32.103 2.119 0.856 0.616 0.893 0.536 CB 1.548 29 residues pruned to eliminate duplicates Z: 6 7.912 1.783 0.360 0.677 1.000 0.800 CA 1.240 6 residues pruned to eliminate duplicates Z: 10 5.956 1.515 0.341 0.307 1.000 0.667 CB 1.211 8 residues pruned to eliminate duplicates Z: 6 4.493 1.425 0.638 0.690 1.000 0.800 CB 0.723 6 residues pruned to eliminate duplicates Z: 12 7.516 1.748 0.187 0.603 1.000 0.545 CB 0.991 12 residues pruned to eliminate duplicates Z: 8 8.468 1.789 0.430 0.685 1.000 0.714 CB 1.056 8 residues pruned to eliminate duplicates Z: 22 13.029 1.821 0.272 0.507 0.905 0.762 CB 1.347 23 residues pruned to eliminate duplicates Z: 8 6.429 1.768 0.024 0.798 1.000 0.857 CB 1.035 8 residues pruned to eliminate duplicates Z: 10 5.437 1.661 0.189 0.498 0.889 0.444 CB 1.035 10 residues pruned to eliminate duplicates Z: 14 6.881 1.764 0.331 0.478 0.846 0.538 CB 0.982 14 residues pruned to eliminate duplicates Z: 17 12.941 1.800 0.486 0.548 1.000 0.625 CB 1.155 17 residues pruned to eliminate duplicates Z: 19 11.905 1.755 0.415 0.512 0.944 0.667 CB 1.183 19 residues pruned to eliminate duplicates Z: 17 14.206 1.690 0.563 0.569 1.000 0.625 CB 1.257 15 residues pruned to eliminate duplicates Z: 11 8.737 1.724 0.430 0.537 0.900 0.500 CB 1.200 11 residues pruned to eliminate duplicates Z: 20 14.464 1.717 0.506 0.583 1.000 0.579 CB 1.185 20 residues pruned to eliminate duplicates Z: 20 10.741 1.690 0.519 0.494 0.895 0.526 CB 1.079 20 residues pruned to eliminate duplicates Z: 17 12.604 1.677 0.514 0.568 0.938 0.625 CB 1.240 17 residues pruned to eliminate duplicates 309 residues left after pruning, divided into chains as follows: A: 9 B: 12 C: 6 D: 11 E: 30 F: 21 G: 20 H: 8 I: 18 J: 30 K: 23 L: 12 M: 32 N: 18 O: 29 P: 6 Q: 24 CC for partial structure against native data = 28.38 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.478, Connect. = 0.679 for dens.mod. cycle 1 = 0.300, Contrast = 0.543, Connect. = 0.707 for dens.mod. cycle 2 = 0.300, Contrast = 0.615, Connect. = 0.740 for dens.mod. cycle 3 = 0.300, Contrast = 0.608, Connect. = 0.740 for dens.mod. cycle 4 = 0.300, Contrast = 0.607, Connect. = 0.742 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.744 for dens.mod. cycle 6 = 0.300, Contrast = 0.604, Connect. = 0.746 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.747 for dens.mod. cycle 8 = 0.300, Contrast = 0.602, Connect. = 0.748 for dens.mod. cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.750 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2445 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: 17 27.989 2.171 0.801 0.850 0.938 0.625 CB 1.415 B: 18 25.360 2.116 0.671 0.837 0.882 0.706 CB 1.474 18 residues pruned to eliminate duplicates C: 17 32.758 2.194 0.924 0.850 1.000 0.750 CB 1.437 18 residues pruned to eliminate duplicates D: 14 23.890 1.984 0.822 0.820 1.000 0.615 CB 1.388 E: 13 21.447 2.109 0.865 0.863 0.833 0.750 CB 1.386 13 residues pruned to eliminate duplicates F: 12 22.992 1.938 0.651 0.917 1.000 0.727 N 1.528 G: 12 22.666 2.220 0.638 0.823 0.909 0.636 CB 1.563 14 residues pruned to eliminate duplicates H: 12 20.576 2.204 0.798 0.802 0.818 0.636 CB 1.470 12 residues pruned to eliminate duplicates I: 22 24.327 2.252 0.657 0.612 0.810 0.476 CB 1.580 12 residues pruned to eliminate duplicates J: 31 29.239 2.208 0.636 0.539 0.867 0.633 CB 1.640 22 residues pruned to eliminate duplicates K: 32 31.372 2.166 0.613 0.540 0.903 0.742 CB 1.717 31 residues pruned to eliminate duplicates L: 13 24.421 2.140 0.928 0.847 0.833 0.583 CA 1.522 13 residues pruned to eliminate duplicates M: 7 19.205 1.958 0.997 0.788 1.000 1.000 O 1.556 N: 13 17.743 2.060 0.268 0.853 1.000 0.917 CA 1.449 O: 10 17.653 2.090 0.563 0.840 1.000 1.000 CB 1.345 P: 13 20.328 2.100 0.354 0.891 1.000 1.000 CA 1.483 13 residues pruned to eliminate duplicates Q: 11 14.030 1.976 0.415 0.830 0.900 0.800 CB 1.326 11 residues pruned to eliminate duplicates R: 10 18.318 2.056 0.305 0.896 1.000 0.889 CA 1.630 S: 31 32.404 2.204 0.683 0.561 0.867 0.667 CB 1.734 31 residues pruned to eliminate duplicates T: 13 26.530 2.121 0.802 0.825 1.000 0.667 CB 1.511 13 residues pruned to eliminate duplicates U: 11 15.933 1.950 0.784 0.808 0.900 0.700 CB 1.230 11 residues pruned to eliminate duplicates V: 7 6.809 1.832 0.309 0.789 1.000 0.833 CB 0.899 W: 11 17.741 2.016 0.436 0.912 1.000 0.900 CA 1.373 X: 13 19.158 2.072 0.436 0.880 0.917 0.833 CA 1.469 13 residues pruned to eliminate duplicates Y: 13 21.242 1.938 0.830 0.773 0.917 0.583 CB 1.482 Z: 16 29.178 2.210 0.912 0.853 0.867 0.533 CB 1.521 16 residues pruned to eliminate duplicates Z: 8 12.984 2.014 0.622 0.589 0.857 0.714 CA 1.609 8 residues pruned to eliminate duplicates Z: 12 18.473 1.969 0.409 0.863 1.000 1.000 CA 1.473 12 residues pruned to eliminate duplicates Z: 12 16.313 2.000 0.447 0.835 1.000 0.818 CA 1.273 11 residues pruned to eliminate duplicates Z: 9 9.679 1.815 0.516 0.549 0.875 0.750 CB 1.355 Z: 11 10.208 2.012 0.664 0.422 0.800 0.500 CB 1.307 Z: 17 25.665 2.116 0.831 0.841 1.000 0.625 CB 1.235 17 residues pruned to eliminate duplicates Z: 13 26.611 2.024 0.725 0.862 1.000 0.667 CB 1.615 13 residues pruned to eliminate duplicates Z: 11 14.670 1.960 0.423 0.906 0.900 0.800 CB 1.314 11 residues pruned to eliminate duplicates Z: 10 8.664 1.879 0.261 0.479 1.000 0.667 CB 1.244 Z: 10 19.868 1.864 0.945 0.902 1.000 0.667 CB 1.303 Z: 11 15.574 1.979 0.818 0.803 0.900 0.800 CB 1.167 10 residues pruned to eliminate duplicates Z: 17 29.771 2.148 0.616 0.916 1.000 0.750 CB 1.514 16 residues pruned to eliminate duplicates Z: 10 17.228 2.082 0.289 0.908 1.000 0.778 CB 1.520 10 residues pruned to eliminate duplicates Z: 11 15.827 1.936 0.537 0.896 0.900 0.700 CB 1.339 11 residues pruned to eliminate duplicates Z: 9 11.480 1.892 0.424 0.586 0.875 0.625 CA 1.585 10 residues pruned to eliminate duplicates Z: 12 22.228 2.074 0.522 0.843 1.000 0.727 CB 1.581 12 residues pruned to eliminate duplicates Z: 10 20.020 2.184 0.300 0.868 1.000 0.889 N 1.718 10 residues pruned to eliminate duplicates Z: 33 31.336 2.156 0.728 0.560 0.844 0.625 CB 1.662 33 residues pruned to eliminate duplicates Z: 8 6.353 1.819 0.402 0.462 0.714 0.571 N 1.371 8 residues pruned to eliminate duplicates Z: 29 30.117 2.206 0.650 0.570 0.857 0.643 CB 1.705 29 residues pruned to eliminate duplicates Z: 12 19.544 1.954 0.547 0.894 1.000 0.818 CA 1.398 12 residues pruned to eliminate duplicates Z: 16 26.712 2.168 0.510 0.811 1.000 0.800 CA 1.607 12 residues pruned to eliminate duplicates Z: 12 15.767 1.995 0.642 0.821 0.727 0.545 CA 1.510 Z: 12 23.149 2.083 0.453 0.863 1.000 0.818 CB 1.691 12 residues pruned to eliminate duplicates Z: 12 25.037 2.101 0.636 0.860 1.000 0.727 CA 1.615 12 residues pruned to eliminate duplicates Z: 32 24.657 1.949 0.572 0.588 0.968 0.710 CB 1.373 15 residues pruned to eliminate duplicates Z: 9 9.180 1.883 0.498 0.596 0.875 0.500 CB 1.200 Z: 10 4.606 1.572 0.718 0.303 0.667 0.333 N 1.062 Z: 10 15.959 2.169 0.230 0.851 0.889 0.889 CB 1.660 10 residues pruned to eliminate duplicates Z: 9 4.397 1.866 0.033 0.592 1.000 0.750 CB 0.738 Z: 10 14.305 2.015 0.261 0.916 0.889 0.778 CA 1.492 10 residues pruned to eliminate duplicates Z: 11 18.215 2.197 0.245 0.912 0.900 0.800 CB 1.657 11 residues pruned to eliminate duplicates Z: 18 28.976 2.039 0.887 0.839 0.941 0.588 CA 1.449 18 residues pruned to eliminate duplicates Z: 13 22.703 2.132 0.348 0.928 1.000 0.750 CB 1.597 13 residues pruned to eliminate duplicates Z: 6 8.166 1.718 0.626 0.590 0.800 0.600 CB 1.499 Z: 9 10.411 1.959 0.394 0.530 0.875 0.750 CA 1.496 9 residues pruned to eliminate duplicates Z: 20 29.092 2.241 0.498 0.652 0.947 0.684 CA 1.822 20 residues pruned to eliminate duplicates Z: 12 20.873 2.141 0.500 0.919 0.909 0.818 CB 1.519 12 residues pruned to eliminate duplicates Z: 19 19.482 1.990 0.303 0.687 0.944 0.667 CB 1.580 12 residues pruned to eliminate duplicates Z: 18 16.903 1.859 0.669 0.576 0.882 0.647 CB 1.391 18 residues pruned to eliminate duplicates Z: 13 21.596 2.089 0.552 0.874 1.000 0.917 CA 1.400 13 residues pruned to eliminate duplicates Z: 13 27.079 2.051 0.880 0.896 1.000 0.750 CB 1.451 13 residues pruned to eliminate duplicates Z: 12 15.584 1.964 0.610 0.864 1.000 0.909 CA 1.090 12 residues pruned to eliminate duplicates Z: 10 3.862 1.762 0.532 0.254 0.667 0.444 CB 0.949 Z: 7 5.506 1.655 0.513 0.510 0.833 0.667 CA 1.067 Z: 11 22.503 2.059 1.109 0.709 0.900 0.500 CA 1.507 12 residues pruned to eliminate duplicates Z: 14 16.840 1.983 0.226 0.846 1.000 0.846 CA 1.426 14 residues pruned to eliminate duplicates Z: 11 9.998 1.932 0.342 0.359 1.000 0.200 CB 1.419 Z: 6 5.318 1.778 -0.105 0.875 1.000 1.000 CA 1.087 6 residues pruned to eliminate duplicates Z: 16 27.874 2.210 0.714 0.913 0.933 0.733 CB 1.441 16 residues pruned to eliminate duplicates Z: 11 20.091 1.999 0.958 0.878 1.000 0.600 CB 1.178 12 residues pruned to eliminate duplicates Z: 10 17.361 2.159 0.245 0.858 1.000 0.889 CB 1.585 10 residues pruned to eliminate duplicates Z: 6 8.172 1.847 0.304 0.689 1.000 1.000 CA 1.276 7 residues pruned to eliminate duplicates Z: 9 5.452 1.861 0.211 0.574 0.875 0.500 CB 0.910 8 residues pruned to eliminate duplicates Z: 11 13.439 1.866 0.281 0.917 0.900 0.700 CB 1.395 11 residues pruned to eliminate duplicates Z: 8 8.693 1.922 0.176 0.506 1.000 0.571 CB 1.445 Z: 6 6.007 2.128 -0.124 0.751 1.000 0.600 CB 1.152 8 residues pruned to eliminate duplicates Z: 7 2.283 1.379 0.372 0.235 0.667 0.500 CB 1.006 Z: 7 5.511 1.590 0.366 0.468 0.833 0.667 O 1.284 Z: 13 7.293 1.829 0.315 0.403 0.833 0.583 CB 1.164 21 residues pruned to eliminate duplicates Z: 8 8.378 1.668 0.502 0.817 1.000 0.857 CB 0.960 Z: 6 4.976 1.626 0.716 0.444 0.800 0.600 CB 1.057 Z: 18 18.490 2.109 0.244 0.689 0.882 0.882 CA 1.629 16 residues pruned to eliminate duplicates Z: 12 17.198 2.150 0.356 0.914 0.909 0.727 CB 1.384 12 residues pruned to eliminate duplicates Z: 12 25.137 2.203 0.861 0.792 0.909 0.636 CB 1.575 12 residues pruned to eliminate duplicates Z: 11 22.196 2.196 0.839 0.794 0.900 0.500 CB 1.492 12 residues pruned to eliminate duplicates Z: 9 11.367 1.885 0.348 0.678 1.000 0.500 N 1.343 8 residues pruned to eliminate duplicates Z: 12 13.804 2.090 -0.079 0.922 1.000 0.909 CA 1.520 12 residues pruned to eliminate duplicates Z: 12 13.634 1.818 0.553 0.815 1.000 0.727 CA 1.107 11 residues pruned to eliminate duplicates Z: 23 16.043 1.721 0.620 0.492 0.909 0.591 N 1.360 17 residues pruned to eliminate duplicates Z: 15 11.456 1.765 0.323 0.551 1.000 0.714 CA 1.248 6 residues pruned to eliminate duplicates Z: 10 18.572 2.059 0.635 0.886 0.889 0.778 CB 1.493 10 residues pruned to eliminate duplicates Z: 11 28.648 2.156 0.873 0.900 1.000 0.600 CB 1.602 11 residues pruned to eliminate duplicates Z: 17 35.982 2.226 1.072 0.862 1.000 0.500 CB 1.431 17 residues pruned to eliminate duplicates Z: 11 11.666 1.722 0.579 0.899 0.900 0.800 CB 1.078 11 residues pruned to eliminate duplicates Z: 6 2.065 1.712 -0.110 0.548 0.800 0.400 CB 0.723 6 residues pruned to eliminate duplicates Z: 13 24.426 2.027 0.637 0.820 1.000 0.667 CB 1.610 13 residues pruned to eliminate duplicates Z: 11 18.104 2.033 0.602 0.902 1.000 0.900 CB 1.254 12 residues pruned to eliminate duplicates Z: 8 4.592 1.588 0.236 0.364 0.857 0.286 CB 1.193 Z: 12 20.783 2.171 0.412 0.907 1.000 1.000 CA 1.452 12 residues pruned to eliminate duplicates Z: 18 21.021 2.096 0.310 0.720 0.941 0.706 CA 1.616 18 residues pruned to eliminate duplicates Z: 11 7.728 1.811 0.385 0.551 0.900 0.400 CB 1.030 Z: 6 4.312 1.547 0.181 0.444 1.000 0.600 N 1.119 Z: 10 4.589 1.549 0.053 0.470 0.889 0.444 CB 1.087 7 residues pruned to eliminate duplicates Z: 11 6.236 1.883 0.209 0.424 0.700 0.500 CB 1.339 11 residues pruned to eliminate duplicates Z: 55 39.676 2.149 0.672 0.583 0.944 0.574 CB 1.470 50 residues pruned to eliminate duplicates Z: 31 18.458 1.910 0.525 0.480 0.933 0.600 CB 1.264 31 residues pruned to eliminate duplicates Z: 29 35.151 2.137 0.771 0.713 1.000 0.536 CB 1.446 29 residues pruned to eliminate duplicates Z: 11 11.117 1.966 0.572 0.430 1.000 0.600 CB 1.224 10 residues pruned to eliminate duplicates Z: 13 10.470 1.847 0.464 0.344 0.833 0.667 O 1.589 Z: 6 8.959 1.915 0.554 0.638 0.800 0.800 CB 1.478 7 residues pruned to eliminate duplicates Z: 21 18.687 1.939 0.220 0.645 1.000 0.750 CB 1.543 17 residues pruned to eliminate duplicates Z: 21 18.958 1.966 0.412 0.612 0.900 0.800 CA 1.527 21 residues pruned to eliminate duplicates Z: 12 24.004 2.036 0.954 0.936 1.000 0.727 CA 1.267 11 residues pruned to eliminate duplicates Z: 16 31.062 2.263 0.924 0.881 0.933 0.667 CB 1.430 16 residues pruned to eliminate duplicates Z: 13 17.152 1.923 0.502 0.888 1.000 0.833 CA 1.236 13 residues pruned to eliminate duplicates Z: 12 13.663 1.887 0.421 0.726 0.909 0.818 CB 1.379 12 residues pruned to eliminate duplicates Z: 10 23.122 2.163 0.598 0.901 1.000 0.889 CB 1.592 11 residues pruned to eliminate duplicates Z: 8 10.952 1.788 0.385 0.805 1.000 1.000 CB 1.280 7 residues pruned to eliminate duplicates Z: 10 22.687 2.158 0.716 0.876 1.000 0.556 CA 1.485 10 residues pruned to eliminate duplicates Z: 10 21.563 2.151 0.696 0.926 1.000 0.778 CA 1.381 10 residues pruned to eliminate duplicates Z: 11 13.508 1.937 0.465 0.835 0.900 0.800 CA 1.253 12 residues pruned to eliminate duplicates Z: 11 25.828 2.151 0.822 0.928 1.000 0.500 CB 1.460 12 residues pruned to eliminate duplicates Z: 11 13.408 1.824 0.331 0.841 1.000 0.900 CB 1.303 11 residues pruned to eliminate duplicates Z: 12 8.930 1.873 0.429 0.324 0.909 0.455 N 1.343 12 residues pruned to eliminate duplicates Z: 29 35.436 2.150 0.808 0.677 1.000 0.571 CB 1.464 29 residues pruned to eliminate duplicates Z: 12 23.374 2.082 0.654 0.897 0.909 0.727 N 1.612 12 residues pruned to eliminate duplicates Z: 8 8.759 1.892 0.183 0.774 0.857 0.714 CA 1.354 8 residues pruned to eliminate duplicates Z: 9 11.796 1.806 0.512 0.608 0.875 0.875 CA 1.576 Z: 12 13.403 1.700 0.528 0.835 1.000 0.727 CB 1.165 12 residues pruned to eliminate duplicates Z: 13 21.109 2.040 0.834 0.831 0.917 0.583 CB 1.335 13 residues pruned to eliminate duplicates Z: 6 4.316 1.939 -0.170 0.756 1.000 0.600 CB 0.955 Z: 10 9.669 1.809 0.290 0.489 0.889 0.556 CB 1.570 6 residues pruned to eliminate duplicates Z: 23 21.107 1.905 0.529 0.547 0.955 0.636 N 1.545 23 residues pruned to eliminate duplicates Z: 16 30.730 2.163 0.959 0.881 0.933 0.533 CB 1.452 16 residues pruned to eliminate duplicates Z: 31 29.294 2.220 0.473 0.508 0.933 0.633 CB 1.738 31 residues pruned to eliminate duplicates Z: 13 9.281 1.951 0.582 0.399 0.750 0.500 CB 1.287 15 residues pruned to eliminate duplicates Z: 12 19.526 2.046 0.437 0.874 1.000 0.636 CB 1.457 12 residues pruned to eliminate duplicates Z: 27 27.762 2.165 0.698 0.742 0.846 0.692 CB 1.409 27 residues pruned to eliminate duplicates Z: 8 9.678 1.748 0.576 0.598 1.000 0.857 CB 1.209 8 residues pruned to eliminate duplicates Z: 16 29.434 2.133 0.862 0.862 0.933 0.533 CA 1.504 16 residues pruned to eliminate duplicates Z: 13 6.749 1.858 0.351 0.214 0.750 0.417 CB 1.449 13 residues pruned to eliminate duplicates Z: 8 9.881 1.925 0.742 0.831 0.857 0.571 CB 0.976 8 residues pruned to eliminate duplicates Z: 33 28.275 2.175 0.570 0.483 0.875 0.656 CB 1.702 32 residues pruned to eliminate duplicates Z: 14 17.434 1.778 0.931 0.819 1.000 0.615 CA 1.068 14 residues pruned to eliminate duplicates Z: 9 9.097 1.660 0.374 0.492 1.000 0.625 CA 1.423 9 residues pruned to eliminate duplicates Z: 13 16.974 2.022 0.327 0.923 1.000 0.917 CA 1.283 13 residues pruned to eliminate duplicates Z: 6 6.739 1.502 0.620 0.747 1.000 0.400 CB 0.993 Z: 12 20.803 1.886 0.586 0.843 1.000 0.455 CA 1.561 12 residues pruned to eliminate duplicates Z: 11 4.711 1.575 0.629 0.376 0.700 0.300 CB 0.947 Z: 20 22.360 2.020 0.564 0.698 0.947 0.737 CA 1.431 20 residues pruned to eliminate duplicates Z: 7 2.933 1.497 0.548 0.266 0.667 0.333 N 1.013 Z: 9 7.829 1.737 0.486 0.461 0.875 0.500 CB 1.274 Z: 10 7.246 1.736 0.190 0.522 0.889 0.556 CA 1.288 10 residues pruned to eliminate duplicates Z: 31 27.965 2.007 0.650 0.647 0.900 0.700 CB 1.494 32 residues pruned to eliminate duplicates Z: 7 16.602 2.085 1.001 0.887 0.833 0.167 CB 1.406 8 residues pruned to eliminate duplicates Z: 22 11.925 1.823 0.531 0.411 0.857 0.524 CB 1.194 22 residues pruned to eliminate duplicates Z: 12 12.772 1.855 0.653 0.421 0.909 0.727 CA 1.500 13 residues pruned to eliminate duplicates Z: 8 2.933 1.553 0.498 0.214 0.714 0.286 CB 0.935 Z: 21 13.247 1.884 0.432 0.456 0.850 0.550 CB 1.350 23 residues pruned to eliminate duplicates Z: 18 21.925 1.947 0.756 0.671 0.882 0.588 CB 1.506 11 residues pruned to eliminate duplicates Z: 11 14.988 1.861 0.786 0.670 0.900 0.600 N 1.354 11 residues pruned to eliminate duplicates Z: 13 25.659 2.015 0.780 0.865 1.000 0.500 CA 1.512 13 residues pruned to eliminate duplicates Z: 8 2.859 1.510 0.164 0.360 0.714 0.429 CB 1.001 Z: 6 4.812 1.570 0.217 0.455 1.000 0.400 CB 1.179 Z: 13 22.883 2.021 0.703 0.870 1.000 0.583 CB 1.401 13 residues pruned to eliminate duplicates Z: 11 9.479 1.940 0.184 0.482 1.000 0.600 CA 1.329 11 residues pruned to eliminate duplicates Z: 22 15.573 1.908 0.574 0.469 0.857 0.476 CB 1.363 22 residues pruned to eliminate duplicates Z: 17 25.160 2.160 0.698 0.859 0.938 0.625 CB 1.347 17 residues pruned to eliminate duplicates Z: 6 6.429 1.666 0.127 0.800 1.000 0.400 CB 1.178 6 residues pruned to eliminate duplicates Z: 10 16.154 1.920 0.697 0.823 0.889 0.667 CB 1.406 10 residues pruned to eliminate duplicates Z: 6 6.761 2.077 0.204 0.843 1.000 0.800 CB 0.900 6 residues pruned to eliminate duplicates Z: 13 23.877 2.124 0.874 0.810 0.917 0.333 CB 1.442 13 residues pruned to eliminate duplicates Z: 8 4.207 1.802 -0.110 0.517 0.857 0.714 CB 1.137 Z: 13 20.804 1.939 0.792 0.867 0.917 0.583 CA 1.380 13 residues pruned to eliminate duplicates Z: 30 32.491 2.190 0.704 0.566 0.862 0.552 CB 1.758 30 residues pruned to eliminate duplicates Z: 6 5.118 2.033 0.241 0.385 0.600 0.600 N 1.709 Z: 8 8.592 2.099 0.277 0.620 0.857 0.714 CB 1.261 Z: 13 15.131 1.976 0.440 0.822 0.917 0.750 CA 1.267 13 residues pruned to eliminate duplicates Z: 11 8.798 1.926 0.291 0.449 0.800 0.700 CB 1.474 11 residues pruned to eliminate duplicates Z: 13 15.577 1.975 0.611 0.567 1.000 0.667 CB 1.325 15 residues pruned to eliminate duplicates Z: 26 18.155 1.913 0.584 0.618 0.920 0.640 CB 1.165 26 residues pruned to eliminate duplicates Z: 9 9.940 1.721 0.407 0.718 1.000 0.625 CA 1.192 9 residues pruned to eliminate duplicates Z: 13 28.052 1.976 0.810 0.901 1.000 0.500 CB 1.617 12 residues pruned to eliminate duplicates Z: 6 2.276 1.442 -0.157 0.565 0.800 0.800 CB 0.983 Z: 7 3.496 1.567 0.258 0.607 0.667 0.500 N 0.981 7 residues pruned to eliminate duplicates Z: 12 21.175 1.948 0.946 0.807 1.000 0.545 CA 1.289 12 residues pruned to eliminate duplicates Z: 7 3.935 1.697 0.221 0.366 0.833 0.667 CA 1.074 6 residues pruned to eliminate duplicates Z: 16 15.581 1.856 0.519 0.822 1.000 0.800 CB 1.079 16 residues pruned to eliminate duplicates Z: 20 13.229 1.712 0.588 0.339 0.947 0.526 N 1.404 20 residues pruned to eliminate duplicates Z: 6 7.196 2.089 0.061 0.624 1.000 0.800 CB 1.292 10 residues pruned to eliminate duplicates Z: 9 6.563 1.643 0.448 0.504 0.875 0.750 O 1.111 10 residues pruned to eliminate duplicates Z: 11 5.820 1.600 0.538 0.461 0.900 0.700 CB 0.865 Z: 6 6.281 1.575 0.299 0.747 1.000 0.800 CA 1.101 Z: 19 22.961 2.028 0.551 0.676 0.944 0.778 CA 1.549 19 residues pruned to eliminate duplicates Z: 6 10.974 1.743 0.867 0.726 1.000 1.000 N 1.230 6 residues pruned to eliminate duplicates Z: 12 10.523 1.866 0.560 0.396 0.818 0.636 CA 1.488 12 residues pruned to eliminate duplicates Z: 6 6.787 1.905 0.524 0.361 0.800 0.600 CB 1.519 7 residues pruned to eliminate duplicates 6 1.442 1.547 0.377 0.294 0.800 0.400 N 0.477 ? Z: 16 14.336 1.817 0.441 0.525 1.000 0.533 N 1.379 16 residues pruned to eliminate duplicates Z: 9 10.667 1.869 0.215 0.698 0.875 0.750 CB 1.584 9 residues pruned to eliminate duplicates Z: 6 3.648 1.831 0.092 0.805 1.000 1.000 CB 0.625 Z: 10 14.530 1.878 0.817 0.818 0.889 0.667 CB 1.211 10 residues pruned to eliminate duplicates Z: 6 2.449 1.632 0.395 0.351 0.600 0.400 CB 0.942 6 1.814 1.267 0.377 0.392 0.600 0.400 CA 0.868 ? Z: 6 2.547 1.207 0.491 0.674 0.800 0.600 N 0.674 Z: 10 5.145 1.502 0.574 0.541 0.778 0.556 CB 0.896 10 residues pruned to eliminate duplicates Z: 9 6.855 1.787 0.264 0.617 0.875 0.625 CB 1.098 9 residues pruned to eliminate duplicates Z: 9 4.632 1.539 0.130 0.703 0.875 0.750 CB 0.895 Z: 7 2.652 1.366 0.199 0.338 1.000 0.667 N 0.789 Z: 23 16.209 1.967 0.397 0.591 0.909 0.682 CB 1.268 23 residues pruned to eliminate duplicates Z: 16 9.455 1.820 0.276 0.372 0.867 0.600 CB 1.392 29 residues pruned to eliminate duplicates Z: 7 5.861 1.625 0.252 0.620 1.000 0.500 CB 1.050 8 residues pruned to eliminate duplicates Z: 6 3.960 1.247 0.523 0.805 1.000 0.800 CB 0.715 Z: 17 17.270 1.840 0.449 0.628 1.000 0.750 CB 1.435 17 residues pruned to eliminate duplicates Z: 8 4.919 1.589 0.473 0.535 0.857 0.714 CB 0.895 Z: 11 12.162 1.914 0.531 0.607 0.900 0.700 CA 1.317 11 residues pruned to eliminate duplicates Z: 7 12.091 1.615 0.745 0.826 1.000 0.833 CA 1.321 8 residues pruned to eliminate duplicates Z: 8 4.574 1.650 0.149 0.700 0.714 0.714 CB 1.065 5 residues pruned to eliminate duplicates Z: 10 8.441 1.776 0.348 0.510 0.889 0.889 O 1.309 Z: 29 31.761 2.099 0.848 0.691 0.929 0.679 CA 1.399 29 residues pruned to eliminate duplicates Z: 9 9.556 1.864 0.631 0.618 0.875 0.750 CB 1.136 9 residues pruned to eliminate duplicates Z: 6 10.069 1.812 0.667 0.683 1.000 0.800 CB 1.260 6 residues pruned to eliminate duplicates Z: 11 19.056 2.066 0.605 0.796 1.000 0.700 CA 1.402 11 residues pruned to eliminate duplicates Z: 8 13.963 1.991 0.546 0.782 1.000 0.857 CB 1.337 8 residues pruned to eliminate duplicates Z: 8 12.021 1.963 0.225 0.869 1.000 0.857 CA 1.381 8 residues pruned to eliminate duplicates Z: 11 3.890 1.477 0.491 0.132 0.800 0.300 N 1.104 7 1.398 1.529 -0.226 0.395 0.667 0.500 CB 0.808 ? Z: 7 3.334 1.233 0.548 0.682 1.000 0.500 CB 0.604 Z: 12 3.913 1.533 0.566 0.276 0.727 0.545 CB 0.871 10 residues pruned to eliminate duplicates Z: 10 7.052 1.662 0.587 0.471 0.667 0.333 CA 1.376 10 residues pruned to eliminate duplicates Z: 12 5.581 1.753 0.069 0.434 0.818 0.636 N 1.175 12 residues pruned to eliminate duplicates Z: 8 3.613 1.465 0.515 0.356 0.857 0.286 CB 0.839 Z: 12 16.011 1.904 0.266 0.918 1.000 0.909 CB 1.412 11 residues pruned to eliminate duplicates Z: 10 10.160 1.768 0.661 0.618 0.889 0.667 CB 1.161 8 residues pruned to eliminate duplicates Z: 12 19.787 2.187 0.343 0.809 1.000 0.727 CA 1.551 12 residues pruned to eliminate duplicates Z: 6 6.301 2.004 -0.175 0.812 1.000 1.000 CB 1.299 6 residues pruned to eliminate duplicates Z: 14 11.755 1.923 0.531 0.399 0.846 0.615 CB 1.455 14 residues pruned to eliminate duplicates Z: 15 17.924 2.110 0.634 0.543 1.000 0.643 CA 1.332 16 residues pruned to eliminate duplicates Z: 9 13.809 2.086 0.201 0.842 1.000 0.625 CB 1.453 9 residues pruned to eliminate duplicates Z: 7 4.213 1.640 0.004 0.676 0.833 0.500 CB 1.066 8 residues pruned to eliminate duplicates Z: 7 3.576 1.292 0.615 0.386 1.000 0.667 CB 0.790 Z: 8 3.946 1.330 0.179 0.678 0.857 0.571 CB 0.942 8 residues pruned to eliminate duplicates Z: 17 20.765 1.956 0.602 0.590 0.938 0.625 CB 1.622 22 residues pruned to eliminate duplicates Z: 16 23.505 2.075 0.651 0.794 0.933 0.800 CA 1.467 16 residues pruned to eliminate duplicates Z: 20 19.592 1.874 0.497 0.644 0.947 0.474 CA 1.478 20 residues pruned to eliminate duplicates Z: 7 4.310 1.126 0.657 0.612 1.000 0.500 O 0.848 Using tripeptides from previous cycle as seeds Z: 9 10.352 1.885 0.382 0.526 1.000 0.625 CB 1.370 8 residues pruned to eliminate duplicates Z: 6 3.998 1.819 0.028 0.326 0.800 0.600 N 1.448 6 residues pruned to eliminate duplicates Z: 8 8.813 1.901 0.312 0.560 1.000 0.714 CB 1.259 8 residues pruned to eliminate duplicates Z: 9 9.583 1.893 0.336 0.465 1.000 0.625 CB 1.388 9 residues pruned to eliminate duplicates Z: 11 12.262 2.068 0.590 0.439 0.900 0.700 CB 1.395 11 residues pruned to eliminate duplicates Z: 13 11.803 1.892 0.578 0.385 0.917 0.583 CB 1.406 13 residues pruned to eliminate duplicates Z: 13 10.223 1.973 0.531 0.392 0.750 0.750 CB 1.461 13 residues pruned to eliminate duplicates Z: 9 13.689 2.038 0.707 0.513 0.875 0.750 CB 1.569 9 residues pruned to eliminate duplicates Z: 11 8.669 1.942 0.262 0.471 0.900 0.600 CA 1.280 11 residues pruned to eliminate duplicates Z: 12 13.443 1.999 0.449 0.537 0.909 0.636 CB 1.484 12 residues pruned to eliminate duplicates Z: 12 8.913 1.899 0.373 0.408 0.727 0.727 CB 1.561 12 residues pruned to eliminate duplicates Z: 12 10.954 1.871 0.368 0.431 0.909 0.636 CB 1.524 12 residues pruned to eliminate duplicates Z: 16 8.827 1.733 0.296 0.471 0.800 0.533 CB 1.305 22 residues pruned to eliminate duplicates Z: 7 6.230 1.635 0.247 0.501 1.000 0.667 CB 1.247 8 residues pruned to eliminate duplicates Z: 7 5.387 1.684 0.200 0.475 1.000 0.333 CB 1.117 7 residues pruned to eliminate duplicates Z: 7 5.925 1.703 0.181 0.547 1.000 0.500 CB 1.149 7 residues pruned to eliminate duplicates Z: 12 7.812 1.670 0.413 0.420 0.818 0.545 CA 1.328 9 residues pruned to eliminate duplicates Z: 9 4.375 1.548 0.321 0.330 0.875 0.625 CB 1.041 22 residues pruned to eliminate duplicates Z: 27 20.053 1.875 0.641 0.472 0.923 0.462 CA 1.425 12 residues pruned to eliminate duplicates Z: 7 2.209 1.636 0.071 0.316 0.667 0.500 CB 0.946 7 residues pruned to eliminate duplicates Z: 7 9.267 1.745 0.654 0.650 0.833 0.833 O 1.368 7 residues pruned to eliminate duplicates Z: 6 4.512 1.595 0.373 0.380 1.000 0.800 CA 1.048 6 residues pruned to eliminate duplicates Z: 10 14.204 1.845 0.535 0.720 0.889 0.556 CA 1.542 10 residues pruned to eliminate duplicates Z: 8 16.487 2.001 0.833 0.793 0.857 0.857 CB 1.533 8 residues pruned to eliminate duplicates Z: 30 26.859 2.013 0.696 0.562 0.966 0.690 CB 1.424 37 residues pruned to eliminate duplicates Z: 6 6.135 1.775 0.491 0.424 1.000 0.800 CA 1.123 6 residues pruned to eliminate duplicates Z: 27 15.028 1.829 0.524 0.443 0.846 0.538 CB 1.326 27 residues pruned to eliminate duplicates Z: 18 21.853 1.967 0.598 0.629 0.941 0.647 CB 1.587 18 residues pruned to eliminate duplicates Z: 30 23.478 1.959 0.549 0.550 0.966 0.621 CB 1.417 27 residues pruned to eliminate duplicates Z: 11 15.228 2.089 0.609 0.698 1.000 0.800 CB 1.196 11 residues pruned to eliminate duplicates Z: 18 21.245 2.139 0.609 0.579 0.941 0.824 CB 1.475 23 residues pruned to eliminate duplicates Z: 15 20.283 1.910 0.780 0.870 1.000 0.714 CB 1.164 15 residues pruned to eliminate duplicates Z: 31 23.877 2.012 0.643 0.559 0.867 0.667 CB 1.437 31 residues pruned to eliminate duplicates Z: 37 24.501 1.909 0.515 0.519 0.944 0.806 CB 1.467 44 residues pruned to eliminate duplicates Z: 13 19.032 1.920 0.695 0.818 1.000 0.833 CB 1.280 13 residues pruned to eliminate duplicates Z: 31 27.692 2.009 0.685 0.599 0.933 0.767 CB 1.457 28 residues pruned to eliminate duplicates Z: 11 18.034 2.078 0.562 0.763 1.000 0.700 CB 1.391 11 residues pruned to eliminate duplicates Z: 18 13.353 1.894 0.630 0.498 0.882 0.765 CB 1.191 14 residues pruned to eliminate duplicates Z: 15 20.551 1.976 0.809 0.840 0.929 0.786 CB 1.235 15 residues pruned to eliminate duplicates Z: 13 17.176 2.080 0.932 0.623 0.917 0.667 CB 1.199 13 residues pruned to eliminate duplicates Z: 32 24.470 1.960 0.436 0.585 1.000 0.677 CB 1.439 32 residues pruned to eliminate duplicates Z: 21 22.561 2.007 0.412 0.576 1.000 0.750 CB 1.654 22 residues pruned to eliminate duplicates Z: 6 4.642 1.506 0.370 0.401 1.000 0.400 N 1.116 5 residues pruned to eliminate duplicates Z: 6 5.462 1.621 0.530 0.360 1.000 1.000 CB 1.145 Z: 14 9.787 1.804 0.515 0.337 0.923 0.385 N 1.285 20 residues pruned to eliminate duplicates Z: 21 22.363 2.029 0.386 0.649 0.950 0.750 CA 1.629 21 residues pruned to eliminate duplicates Z: 22 20.296 1.956 0.354 0.592 0.952 0.619 CB 1.608 22 residues pruned to eliminate duplicates Z: 19 19.925 2.052 0.180 0.689 1.000 0.944 CB 1.632 19 residues pruned to eliminate duplicates Z: 22 12.473 1.764 0.555 0.427 0.857 0.571 N 1.248 22 residues pruned to eliminate duplicates Z: 23 15.333 1.817 0.330 0.538 0.909 0.591 CA 1.434 23 residues pruned to eliminate duplicates Z: 21 20.581 1.981 0.435 0.639 0.950 0.650 CB 1.495 21 residues pruned to eliminate duplicates Z: 22 16.842 1.931 0.305 0.575 0.952 0.619 N 1.424 22 residues pruned to eliminate duplicates Z: 22 22.383 1.998 0.500 0.592 0.952 0.667 N 1.568 22 residues pruned to eliminate duplicates Z: 10 19.858 2.188 0.389 0.842 1.000 0.778 CB 1.623 10 residues pruned to eliminate duplicates Z: 21 20.300 1.941 0.533 0.542 0.950 0.600 N 1.542 21 residues pruned to eliminate duplicates Z: 22 20.374 1.938 0.455 0.536 1.000 0.571 CA 1.522 22 residues pruned to eliminate duplicates Z: 25 20.858 1.870 0.676 0.519 0.917 0.667 N 1.454 25 residues pruned to eliminate duplicates Z: 21 22.386 1.986 0.665 0.635 0.900 0.800 N 1.482 24 residues pruned to eliminate duplicates Z: 12 21.535 1.966 0.754 0.817 1.000 0.818 CA 1.430 12 residues pruned to eliminate duplicates Z: 6 3.039 1.641 0.131 0.379 0.800 0.800 CA 1.042 Z: 11 8.391 1.985 0.326 0.395 0.800 0.500 CB 1.408 17 residues pruned to eliminate duplicates Z: 20 15.182 1.923 0.515 0.431 0.947 0.474 CA 1.355 19 residues pruned to eliminate duplicates Z: 6 4.057 1.464 0.329 0.356 1.000 0.800 CA 1.089 6 residues pruned to eliminate duplicates Z: 22 10.080 1.850 0.287 0.392 0.810 0.476 CB 1.280 22 residues pruned to eliminate duplicates Z: 20 13.740 1.950 0.465 0.420 0.842 0.632 CB 1.424 20 residues pruned to eliminate duplicates Z: 8 15.233 2.010 0.833 0.716 1.000 0.714 CA 1.285 10 residues pruned to eliminate duplicates Z: 6 6.117 1.544 0.682 0.357 1.000 0.800 CA 1.229 6 residues pruned to eliminate duplicates Z: 11 11.196 1.766 0.667 0.656 0.900 0.800 CB 1.156 11 residues pruned to eliminate duplicates Z: 14 20.235 2.136 0.639 0.610 0.923 0.385 CB 1.565 13 residues pruned to eliminate duplicates Z: 14 19.408 1.992 0.901 0.699 1.000 0.538 CA 1.186 14 residues pruned to eliminate duplicates Z: 19 15.144 2.041 0.523 0.485 0.889 0.556 CA 1.311 25 residues pruned to eliminate duplicates Z: 18 18.149 2.106 0.701 0.506 0.941 0.588 CA 1.298 16 residues pruned to eliminate duplicates Z: 11 21.460 2.100 0.761 0.849 0.900 0.600 CA 1.512 11 residues pruned to eliminate duplicates Z: 18 16.211 2.051 0.656 0.500 0.882 0.471 CA 1.311 14 residues pruned to eliminate duplicates Z: 11 19.170 2.025 0.820 0.880 0.900 0.800 CA 1.325 11 residues pruned to eliminate duplicates Z: 15 14.323 2.039 0.684 0.535 0.857 0.429 CA 1.257 15 residues pruned to eliminate duplicates Z: 19 13.046 1.833 0.830 0.444 0.833 0.333 CA 1.166 19 residues pruned to eliminate duplicates Z: 13 16.805 2.135 0.794 0.670 0.917 0.583 CA 1.181 13 residues pruned to eliminate duplicates Z: 15 12.533 2.021 0.529 0.530 0.929 0.643 CA 1.133 15 residues pruned to eliminate duplicates Z: 17 20.928 2.056 0.892 0.552 0.938 0.438 CA 1.363 18 residues pruned to eliminate duplicates Z: 13 19.576 2.154 0.729 0.608 1.000 0.667 CA 1.369 13 residues pruned to eliminate duplicates Z: 18 18.421 2.039 0.706 0.516 0.882 0.471 CA 1.432 18 residues pruned to eliminate duplicates Z: 12 17.610 1.991 0.545 0.826 1.000 0.636 CA 1.302 12 residues pruned to eliminate duplicates Z: 9 8.607 1.873 0.616 0.640 0.750 0.625 CA 1.176 9 residues pruned to eliminate duplicates Z: 8 12.171 2.117 1.005 0.476 0.714 0.714 CB 1.555 8 residues pruned to eliminate duplicates Z: 8 9.167 2.083 0.566 0.448 0.714 0.714 CB 1.568 8 residues pruned to eliminate duplicates Z: 13 18.960 2.065 0.653 0.718 0.917 0.667 CA 1.436 13 residues pruned to eliminate duplicates Z: 28 34.525 2.196 0.777 0.661 0.926 0.815 CB 1.583 44 residues pruned to eliminate duplicates Z: 12 22.752 1.989 0.781 0.860 1.000 0.727 CA 1.424 12 residues pruned to eliminate duplicates Z: 12 21.059 1.934 0.927 0.905 1.000 0.636 CB 1.213 12 residues pruned to eliminate duplicates Z: 29 25.298 2.111 0.500 0.630 0.857 0.643 CA 1.558 29 residues pruned to eliminate duplicates Z: 29 26.586 2.127 0.442 0.654 0.929 0.679 CA 1.529 29 residues pruned to eliminate duplicates Z: 30 27.758 2.108 0.588 0.626 0.897 0.621 CA 1.525 30 residues pruned to eliminate duplicates Z: 29 26.188 2.128 0.611 0.656 0.857 0.714 CA 1.457 29 residues pruned to eliminate duplicates Z: 19 17.699 2.121 0.293 0.566 0.889 0.611 CA 1.606 19 residues pruned to eliminate duplicates Z: 28 30.909 2.146 0.700 0.638 0.926 0.556 CA 1.548 28 residues pruned to eliminate duplicates Z: 6 4.566 1.767 0.845 0.314 0.600 0.600 CA 1.282 6 residues pruned to eliminate duplicates Z: 19 24.491 2.178 0.562 0.616 0.944 0.667 CA 1.610 19 residues pruned to eliminate duplicates Z: 53 33.193 1.958 0.577 0.552 0.942 0.615 CB 1.503 50 residues pruned to eliminate duplicates Z: 13 16.932 2.106 0.144 0.916 1.000 0.917 CA 1.432 13 residues pruned to eliminate duplicates Z: 19 22.068 2.167 0.434 0.591 0.944 0.778 CA 1.625 19 residues pruned to eliminate duplicates Z: 29 31.197 2.135 0.679 0.650 0.929 0.536 CA 1.539 29 residues pruned to eliminate duplicates Z: 13 19.808 2.080 0.611 0.840 0.833 0.500 CA 1.528 13 residues pruned to eliminate duplicates Z: 18 29.338 2.175 0.666 0.699 1.000 0.706 CB 1.638 18 residues pruned to eliminate duplicates Z: 17 27.609 2.208 0.661 0.653 1.000 0.562 CB 1.632 18 residues pruned to eliminate duplicates Z: 13 26.953 2.106 0.799 0.886 1.000 0.667 CB 1.482 13 residues pruned to eliminate duplicates Z: 28 34.277 2.148 0.793 0.658 0.926 0.556 CA 1.597 27 residues pruned to eliminate duplicates Z: 13 24.097 2.072 0.873 0.860 0.917 0.667 CA 1.438 13 residues pruned to eliminate duplicates Z: 12 28.485 2.160 0.865 0.881 1.000 0.364 CB 1.543 12 residues pruned to eliminate duplicates Z: 12 27.532 2.177 0.939 0.877 0.909 0.364 CB 1.571 12 residues pruned to eliminate duplicates Z: 24 21.634 1.924 0.534 0.523 0.957 0.478 CB 1.562 24 residues pruned to eliminate duplicates Z: 23 21.573 2.022 0.506 0.516 0.864 0.682 CB 1.720 23 residues pruned to eliminate duplicates Z: 9 4.616 1.705 0.263 0.493 0.750 0.500 CB 1.017 9 residues pruned to eliminate duplicates Z: 24 16.452 1.984 0.317 0.493 0.913 0.522 CA 1.448 24 residues pruned to eliminate duplicates Z: 15 12.679 1.818 0.707 0.482 0.857 0.357 CA 1.297 15 residues pruned to eliminate duplicates Z: 14 17.179 1.963 0.512 0.655 0.923 0.615 CA 1.506 13 residues pruned to eliminate duplicates Z: 6 3.711 1.439 0.463 0.391 0.800 0.600 C 1.106 6 residues pruned to eliminate duplicates Z: 16 16.029 1.928 0.611 0.523 0.933 0.600 CA 1.395 16 residues pruned to eliminate duplicates Z: 6 5.001 1.769 0.309 0.231 1.000 0.400 N 1.322 6 residues pruned to eliminate duplicates Z: 16 14.546 1.970 0.293 0.523 0.933 0.533 CB 1.544 16 residues pruned to eliminate duplicates Z: 15 11.838 1.966 0.232 0.436 0.929 0.429 CA 1.502 15 residues pruned to eliminate duplicates Z: 23 17.953 1.870 0.505 0.536 0.818 0.636 CB 1.605 23 residues pruned to eliminate duplicates Z: 24 25.170 1.942 0.689 0.588 0.957 0.652 CB 1.538 24 residues pruned to eliminate duplicates Z: 6 2.778 1.476 0.497 0.382 0.600 0.400 N 1.062 6 residues pruned to eliminate duplicates Z: 15 10.084 1.774 0.553 0.378 0.929 0.571 CB 1.200 15 residues pruned to eliminate duplicates Z: 15 9.284 1.702 0.605 0.427 0.857 0.571 CB 1.143 15 residues pruned to eliminate duplicates Z: 8 14.146 2.183 0.728 0.642 0.857 0.857 CB 1.448 8 residues pruned to eliminate duplicates Z: 10 9.842 1.865 0.722 0.420 0.889 0.778 CB 1.249 10 residues pruned to eliminate duplicates Z: 10 8.894 1.871 0.697 0.399 0.778 0.444 CA 1.336 10 residues pruned to eliminate duplicates Z: 13 9.884 1.784 0.096 0.719 0.917 0.583 CB 1.307 13 residues pruned to eliminate duplicates Z: 14 5.421 1.497 0.381 0.497 0.846 0.538 CB 0.862 6 residues pruned to eliminate duplicates Z: 11 19.054 1.879 0.716 0.920 1.000 0.900 CB 1.316 11 residues pruned to eliminate duplicates Z: 10 19.726 1.926 0.775 0.888 1.000 0.556 CB 1.386 10 residues pruned to eliminate duplicates Z: 11 17.263 1.880 0.708 0.806 1.000 0.600 CB 1.301 18 residues pruned to eliminate duplicates Z: 10 17.878 1.831 0.943 0.914 1.000 0.778 CB 1.184 10 residues pruned to eliminate duplicates Z: 12 14.513 1.824 0.432 0.799 0.909 0.727 CB 1.419 11 residues pruned to eliminate duplicates Z: 10 15.466 1.895 0.509 0.866 1.000 0.778 CB 1.320 10 residues pruned to eliminate duplicates Z: 10 15.475 1.945 0.617 0.790 0.889 0.667 CA 1.431 10 residues pruned to eliminate duplicates Z: 11 18.344 1.907 0.630 0.882 1.000 0.900 CB 1.351 11 residues pruned to eliminate duplicates Z: 32 30.321 2.196 0.653 0.495 0.871 0.645 CB 1.730 32 residues pruned to eliminate duplicates Z: 33 31.455 2.148 0.654 0.548 0.875 0.656 CB 1.706 33 residues pruned to eliminate duplicates Z: 32 30.669 2.156 0.656 0.480 0.903 0.710 CA 1.744 32 residues pruned to eliminate duplicates Z: 7 5.264 1.438 1.241 0.307 0.833 0.333 CA 0.992 Z: 6 4.052 1.920 0.119 0.177 1.000 0.600 CA 1.247 Z: 32 30.100 2.183 0.679 0.502 0.903 0.645 CB 1.630 45 residues pruned to eliminate duplicates Z: 33 27.313 2.129 0.673 0.511 0.844 0.719 CB 1.590 33 residues pruned to eliminate duplicates Z: 30 29.460 2.217 0.617 0.535 0.862 0.655 CB 1.711 32 residues pruned to eliminate duplicates Z: 6 2.711 1.515 0.558 0.276 0.800 0.600 CB 0.827 6 residues pruned to eliminate duplicates Z: 32 31.890 2.208 0.695 0.521 0.871 0.645 CB 1.721 32 residues pruned to eliminate duplicates Z: 35 28.954 2.089 0.646 0.534 0.882 0.647 CB 1.583 35 residues pruned to eliminate duplicates Z: 31 33.343 2.229 0.718 0.556 0.900 0.633 CB 1.672 31 residues pruned to eliminate duplicates Z: 32 28.149 2.184 0.496 0.500 0.935 0.581 CB 1.654 32 residues pruned to eliminate duplicates Z: 33 29.792 2.164 0.634 0.535 0.875 0.656 CB 1.645 33 residues pruned to eliminate duplicates Z: 33 31.433 2.132 0.725 0.533 0.875 0.562 CB 1.672 33 residues pruned to eliminate duplicates Z: 32 33.096 2.147 0.607 0.582 0.935 0.645 CB 1.703 32 residues pruned to eliminate duplicates Z: 31 35.006 2.183 0.787 0.528 0.933 0.700 CB 1.707 31 residues pruned to eliminate duplicates Z: 31 32.392 2.206 0.624 0.575 0.900 0.633 CB 1.706 31 residues pruned to eliminate duplicates Z: 32 30.096 2.176 0.681 0.549 0.839 0.581 CB 1.680 32 residues pruned to eliminate duplicates Z: 31 32.274 2.196 0.765 0.567 0.833 0.633 CB 1.710 31 residues pruned to eliminate duplicates Z: 22 29.747 2.259 0.600 0.630 0.905 0.714 CB 1.756 22 residues pruned to eliminate duplicates Z: 26 27.946 2.188 0.801 0.572 0.800 0.600 CB 1.655 26 residues pruned to eliminate duplicates Z: 31 34.274 2.209 0.799 0.566 0.900 0.600 CB 1.642 31 residues pruned to eliminate duplicates Z: 32 28.812 2.090 0.559 0.569 0.903 0.548 CA 1.646 32 residues pruned to eliminate duplicates Z: 33 31.595 2.178 0.681 0.520 0.875 0.594 CB 1.710 33 residues pruned to eliminate duplicates Z: 32 28.561 2.131 0.653 0.567 0.806 0.645 CA 1.692 30 residues pruned to eliminate duplicates Z: 13 23.483 2.112 0.725 0.857 1.000 0.833 CB 1.371 14 residues pruned to eliminate duplicates Z: 14 18.539 1.911 0.513 0.830 1.000 0.769 CA 1.338 14 residues pruned to eliminate duplicates Z: 14 24.915 2.022 0.697 0.767 1.000 0.846 N 1.589 14 residues pruned to eliminate duplicates Z: 13 24.480 2.092 0.657 0.814 0.917 0.833 N 1.692 13 residues pruned to eliminate duplicates Z: 13 26.026 2.106 0.571 0.798 1.000 0.750 CB 1.749 13 residues pruned to eliminate duplicates Z: 12 26.908 2.150 0.699 0.827 1.000 0.727 CB 1.674 12 residues pruned to eliminate duplicates Z: 21 20.031 1.864 0.721 0.619 0.900 0.550 CA 1.387 21 residues pruned to eliminate duplicates Z: 18 25.869 1.993 0.638 0.712 1.000 0.765 CB 1.585 18 residues pruned to eliminate duplicates Z: 13 24.460 2.066 0.563 0.824 1.000 0.583 CB 1.652 13 residues pruned to eliminate duplicates Z: 17 20.619 1.941 0.660 0.642 0.875 0.438 CA 1.601 17 residues pruned to eliminate duplicates Z: 19 25.207 1.918 0.851 0.684 0.944 0.611 CB 1.497 19 residues pruned to eliminate duplicates Z: 12 30.405 2.128 0.869 0.888 1.000 0.636 CA 1.662 12 residues pruned to eliminate duplicates Z: 18 25.842 1.985 0.681 0.745 1.000 0.765 CA 1.509 19 residues pruned to eliminate duplicates Z: 15 23.291 2.074 0.760 0.685 1.000 0.357 CA 1.439 15 residues pruned to eliminate duplicates Z: 19 23.496 1.945 0.847 0.676 0.889 0.722 CA 1.475 19 residues pruned to eliminate duplicates Z: 18 19.991 1.944 0.717 0.701 0.824 0.588 CA 1.469 18 residues pruned to eliminate duplicates Z: 20 23.229 1.904 0.649 0.631 1.000 0.421 CA 1.501 20 residues pruned to eliminate duplicates Z: 27 36.038 2.204 0.856 0.741 0.962 0.615 CB 1.447 27 residues pruned to eliminate duplicates Z: 6 3.892 1.569 0.533 0.368 0.800 0.600 N 1.042 6 residues pruned to eliminate duplicates Z: 29 30.508 2.152 0.767 0.682 0.893 0.607 CB 1.437 29 residues pruned to eliminate duplicates Z: 28 34.074 2.177 0.717 0.728 1.000 0.593 CB 1.429 28 residues pruned to eliminate duplicates Z: 27 31.719 2.201 0.644 0.696 0.962 0.538 CB 1.495 27 residues pruned to eliminate duplicates Z: 29 27.327 2.108 0.630 0.634 0.929 0.571 CB 1.427 29 residues pruned to eliminate duplicates Z: 31 27.395 2.063 0.765 0.611 0.933 0.433 CB 1.325 31 residues pruned to eliminate duplicates Z: 28 35.994 2.179 0.801 0.739 1.000 0.778 CB 1.425 28 residues pruned to eliminate duplicates Z: 29 34.659 2.160 0.748 0.681 1.000 0.464 CB 1.469 29 residues pruned to eliminate duplicates Z: 28 29.047 2.154 0.729 0.686 0.926 0.630 CB 1.366 28 residues pruned to eliminate duplicates Z: 31 28.088 2.088 0.616 0.613 0.967 0.367 CB 1.412 31 residues pruned to eliminate duplicates Z: 29 33.268 2.117 0.865 0.669 0.964 0.464 CB 1.413 29 residues pruned to eliminate duplicates Z: 27 35.807 2.209 0.792 0.743 0.962 0.577 CB 1.485 27 residues pruned to eliminate duplicates Z: 19 30.446 2.061 1.147 0.850 0.944 0.500 CB 1.272 19 residues pruned to eliminate duplicates Z: 28 29.773 2.182 0.768 0.671 0.889 0.407 CB 1.427 28 residues pruned to eliminate duplicates Z: 30 31.093 2.121 0.773 0.650 0.931 0.448 CB 1.434 30 residues pruned to eliminate duplicates Z: 28 31.283 2.179 0.809 0.694 0.889 0.593 CB 1.439 28 residues pruned to eliminate duplicates Z: 12 25.179 2.104 1.135 0.751 0.909 0.455 CB 1.486 12 residues pruned to eliminate duplicates Z: 30 31.489 2.114 0.644 0.672 0.966 0.586 CB 1.487 30 residues pruned to eliminate duplicates Z: 29 31.247 2.156 0.642 0.650 1.000 0.607 CB 1.450 29 residues pruned to eliminate duplicates Z: 6 2.169 1.431 -0.156 0.465 1.000 0.800 CA 0.833 6 residues pruned to eliminate duplicates Z: 8 6.755 1.809 0.251 0.471 1.000 0.714 CB 1.161 8 residues pruned to eliminate duplicates Z: 6 5.107 1.571 0.392 0.702 1.000 0.600 CB 0.869 6 residues pruned to eliminate duplicates Z: 11 20.713 1.969 0.744 0.897 1.000 0.600 CB 1.365 11 residues pruned to eliminate duplicates Z: 9 19.378 2.174 0.521 0.854 0.875 0.750 CA 1.750 9 residues pruned to eliminate duplicates Z: 9 18.065 2.068 0.409 0.889 1.000 1.000 CB 1.579 9 residues pruned to eliminate duplicates Z: 10 14.650 2.029 0.329 0.786 0.889 0.667 CA 1.584 10 residues pruned to eliminate duplicates Z: 25 12.167 1.858 0.316 0.510 0.792 0.542 CB 1.270 25 residues pruned to eliminate duplicates Z: 15 10.464 1.947 0.293 0.425 0.786 0.643 CB 1.530 15 residues pruned to eliminate duplicates Z: 17 8.381 1.862 0.428 0.358 0.750 0.562 CB 1.225 17 residues pruned to eliminate duplicates Z: 15 13.940 1.951 0.634 0.404 0.857 0.643 CB 1.509 15 residues pruned to eliminate duplicates Z: 14 10.080 1.914 0.238 0.438 0.846 0.692 CA 1.486 14 residues pruned to eliminate duplicates Z: 14 10.608 1.892 0.410 0.483 0.923 0.615 CB 1.215 9 residues pruned to eliminate duplicates Z: 13 12.552 1.902 0.560 0.580 0.917 0.667 CB 1.233 19 residues pruned to eliminate duplicates Z: 8 14.162 1.926 0.788 0.763 1.000 0.571 CB 1.231 8 residues pruned to eliminate duplicates Z: 7 10.081 1.950 0.411 0.744 1.000 0.833 CB 1.202 7 residues pruned to eliminate duplicates Z: 10 11.720 1.865 0.757 0.536 0.889 0.556 N 1.295 10 residues pruned to eliminate duplicates Z: 14 12.224 1.851 0.667 0.520 0.846 0.462 CB 1.273 14 residues pruned to eliminate duplicates Z: 14 9.243 1.819 0.414 0.485 0.846 0.538 CB 1.197 14 residues pruned to eliminate duplicates Z: 14 8.530 1.861 0.435 0.429 0.769 0.615 CB 1.240 14 residues pruned to eliminate duplicates Z: 25 13.536 1.877 0.378 0.455 0.833 0.583 CB 1.341 39 residues pruned to eliminate duplicates Z: 19 11.589 1.752 0.553 0.521 0.889 0.722 CB 1.106 Z: 19 12.619 1.791 0.396 0.537 0.944 0.722 CB 1.215 20 residues pruned to eliminate duplicates 306 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 11 D: 7 E: 31 F: 20 G: 18 H: 50 I: 24 J: 12 K: 19 L: 53 M: 6 N: 10 O: 18 P: 12 CC for partial structure against native data = 27.75 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.471, Connect. = 0.676 for dens.mod. cycle 1 = 0.300, Contrast = 0.533, Connect. = 0.701 for dens.mod. cycle 2 = 0.300, Contrast = 0.604, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.600, Connect. = 0.738 for dens.mod. cycle 4 = 0.300, Contrast = 0.599, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.598, Connect. = 0.742 for dens.mod. cycle 6 = 0.300, Contrast = 0.597, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.597, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.596, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.595, 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 496 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 24.346 2.240 0.704 0.862 0.867 0.667 CB 1.395 B: 15 38.810 2.372 1.024 0.930 0.929 0.786 CB 1.627 16 residues pruned to eliminate duplicates C: 13 26.681 2.101 0.773 0.854 1.000 0.667 CB 1.527 D: 29 23.691 2.020 0.570 0.520 0.929 0.536 CB 1.490 14 residues pruned to eliminate duplicates E: 12 23.236 2.240 0.574 0.854 0.909 0.636 CA 1.614 12 residues pruned to eliminate duplicates F: 10 16.517 2.063 0.276 0.891 1.000 0.778 CA 1.503 G: 8 18.587 2.126 0.921 0.601 0.857 0.714 CA 1.823 H: 10 15.054 2.104 0.466 0.732 1.000 0.667 CA 1.320 I: 14 25.230 2.272 0.479 0.699 1.000 0.615 CB 1.737 14 residues pruned to eliminate duplicates J: 10 24.586 2.154 0.784 0.905 1.000 1.000 CA 1.518 K: 19 31.315 2.266 0.566 0.770 0.944 0.611 CB 1.734 28 residues pruned to eliminate duplicates L: 10 18.861 2.097 0.878 0.776 0.889 0.444 CB 1.407 10 residues pruned to eliminate duplicates M: 17 34.764 2.213 0.855 0.865 1.000 0.750 CB 1.552 16 residues pruned to eliminate duplicates N: 13 22.506 2.002 0.782 0.777 0.917 0.500 N 1.555 O: 16 33.930 2.288 0.797 0.896 1.000 0.733 CB 1.527 15 residues pruned to eliminate duplicates P: 17 23.380 2.122 0.734 0.883 0.875 0.625 CB 1.313 17 residues pruned to eliminate duplicates Q: 17 31.524 2.213 0.848 0.903 0.938 0.688 CB 1.465 17 residues pruned to eliminate duplicates R: 11 14.246 1.933 0.344 0.844 0.900 0.800 CB 1.433 9 residues pruned to eliminate duplicates S: 13 17.865 2.112 0.483 0.868 0.833 0.750 CB 1.444 13 residues pruned to eliminate duplicates T: 26 26.477 2.186 0.560 0.563 0.920 0.680 CB 1.588 26 residues pruned to eliminate duplicates U: 28 24.770 2.119 0.590 0.500 0.889 0.667 CB 1.591 28 residues pruned to eliminate duplicates V: 13 8.784 1.843 0.412 0.339 0.833 0.583 CB 1.393 12 residues pruned to eliminate duplicates W: 6 10.991 1.989 0.499 0.773 1.000 0.800 CA 1.295 X: 11 12.457 1.940 0.530 0.836 0.900 0.800 CB 1.104 11 residues pruned to eliminate duplicates Y: 8 16.583 2.069 0.937 0.628 0.857 0.857 CA 1.619 9 residues pruned to eliminate duplicates Z: 11 19.450 2.051 0.785 0.852 1.000 0.800 CA 1.242 Z: 10 23.973 2.136 0.819 0.884 1.000 0.889 CA 1.485 10 residues pruned to eliminate duplicates Z: 7 17.510 2.047 0.698 0.830 1.000 0.833 CA 1.546 Z: 9 10.870 1.824 0.668 0.551 0.875 0.625 CA 1.374 9 residues pruned to eliminate duplicates Z: 13 18.768 2.029 0.595 0.841 1.000 0.917 CA 1.249 Z: 10 17.056 2.167 0.454 0.837 1.000 0.889 CA 1.349 10 residues pruned to eliminate duplicates Z: 7 12.099 2.262 0.146 0.897 1.000 1.000 CA 1.365 7 residues pruned to eliminate duplicates Z: 7 7.204 1.814 0.260 0.597 0.833 0.500 CA 1.407 7 residues pruned to eliminate duplicates Z: 10 7.764 1.733 0.328 0.570 0.778 0.556 CB 1.351 Z: 18 31.885 2.145 0.962 0.884 1.000 0.824 CB 1.327 17 residues pruned to eliminate duplicates Z: 9 21.839 2.244 0.551 0.891 1.000 0.875 CA 1.596 9 residues pruned to eliminate duplicates Z: 17 29.997 2.162 0.829 0.858 0.938 0.750 CB 1.490 17 residues pruned to eliminate duplicates Z: 10 16.594 1.963 0.453 0.876 1.000 0.889 CB 1.409 Z: 13 20.582 2.071 0.657 0.825 0.917 0.833 CA 1.426 13 residues pruned to eliminate duplicates Z: 10 15.365 2.156 0.313 0.907 0.889 0.667 CA 1.446 10 residues pruned to eliminate duplicates Z: 12 20.207 2.148 0.563 0.864 0.909 0.727 CA 1.463 12 residues pruned to eliminate duplicates Z: 11 20.612 2.071 0.479 0.910 1.000 0.800 CB 1.510 12 residues pruned to eliminate duplicates Z: 9 19.080 2.053 0.605 0.900 1.000 1.000 CB 1.463 Z: 25 21.582 2.145 0.346 0.541 0.875 0.542 CA 1.676 25 residues pruned to eliminate duplicates Z: 11 22.501 2.000 0.762 0.894 1.000 0.700 CA 1.448 11 residues pruned to eliminate duplicates Z: 12 17.107 1.993 0.560 0.789 1.000 1.000 CB 1.286 11 residues pruned to eliminate duplicates Z: 12 14.219 1.862 0.421 0.862 0.909 0.818 CA 1.308 11 residues pruned to eliminate duplicates Z: 11 15.114 2.033 0.137 0.917 1.000 0.800 CA 1.459 11 residues pruned to eliminate duplicates Z: 11 15.485 2.055 0.291 0.910 1.000 0.800 CA 1.309 12 residues pruned to eliminate duplicates Z: 18 17.946 2.039 0.121 0.688 1.000 0.824 CA 1.603 13 residues pruned to eliminate duplicates Z: 33 23.776 2.036 0.513 0.521 0.844 0.719 CB 1.584 21 residues pruned to eliminate duplicates Z: 11 11.467 1.966 0.399 0.729 1.000 0.700 CB 1.073 11 residues pruned to eliminate duplicates Z: 18 22.648 2.060 0.472 0.746 1.000 0.647 CA 1.454 18 residues pruned to eliminate duplicates Z: 9 10.980 1.876 0.513 0.877 1.000 1.000 CB 0.993 9 residues pruned to eliminate duplicates Z: 8 2.876 1.814 -0.083 0.494 0.857 0.714 CB 0.767 Z: 8 20.733 2.139 0.832 0.672 1.000 0.857 CA 1.706 8 residues pruned to eliminate duplicates Z: 33 25.923 2.039 0.501 0.575 0.938 0.719 CB 1.485 21 residues pruned to eliminate duplicates Z: 12 6.328 1.648 0.428 0.365 0.909 0.636 CB 1.031 Z: 13 25.397 2.005 0.707 0.894 1.000 0.417 N 1.537 13 residues pruned to eliminate duplicates Z: 11 7.969 1.792 0.255 0.727 0.700 0.600 CB 1.305 11 residues pruned to eliminate duplicates Z: 14 16.229 1.894 0.566 0.807 0.846 0.615 CA 1.373 14 residues pruned to eliminate duplicates Z: 14 25.811 1.982 0.581 0.901 1.000 0.692 CB 1.631 14 residues pruned to eliminate duplicates Z: 10 7.610 1.771 0.411 0.482 0.889 0.556 N 1.163 9 residues pruned to eliminate duplicates Z: 8 3.945 1.656 0.348 0.411 0.714 0.286 CB 1.027 Z: 10 16.664 1.918 0.726 0.827 1.000 0.889 CB 1.265 10 residues pruned to eliminate duplicates Z: 12 17.953 2.032 0.398 0.873 1.000 0.909 CA 1.388 12 residues pruned to eliminate duplicates Z: 8 7.847 1.935 0.237 0.641 1.000 0.571 CB 1.086 Z: 13 24.342 2.032 0.551 0.837 1.000 0.667 CA 1.666 13 residues pruned to eliminate duplicates Z: 11 21.395 2.062 0.659 0.907 1.000 0.700 CA 1.406 11 residues pruned to eliminate duplicates Z: 10 13.045 2.047 0.285 0.877 1.000 1.000 CA 1.200 9 residues pruned to eliminate duplicates Z: 14 27.096 1.977 0.746 0.851 1.000 0.769 CB 1.612 13 residues pruned to eliminate duplicates Z: 11 8.277 1.832 0.277 0.412 1.000 0.800 CB 1.226 Z: 12 4.899 1.712 0.479 0.370 0.727 0.364 CB 0.922 8 residues pruned to eliminate duplicates Z: 11 9.657 1.908 0.480 0.396 0.900 0.500 CB 1.341 10 residues pruned to eliminate duplicates Z: 28 20.142 1.965 0.428 0.456 0.963 0.593 CB 1.501 24 residues pruned to eliminate duplicates Z: 13 28.233 2.067 0.741 0.921 1.000 0.750 CB 1.594 13 residues pruned to eliminate duplicates Z: 16 28.435 2.254 0.586 0.859 1.000 0.533 CB 1.512 16 residues pruned to eliminate duplicates Z: 11 19.712 2.048 0.451 0.919 1.000 0.900 CA 1.479 11 residues pruned to eliminate duplicates Z: 9 8.843 1.893 0.590 0.485 0.750 0.625 CA 1.406 Z: 14 28.112 2.023 0.639 0.907 1.000 0.846 CA 1.671 14 residues pruned to eliminate duplicates Z: 18 15.215 1.930 0.536 0.461 0.941 0.529 CB 1.376 10 residues pruned to eliminate duplicates Z: 11 20.760 2.161 0.498 0.819 1.000 0.900 CA 1.537 11 residues pruned to eliminate duplicates Z: 13 24.647 2.020 0.557 0.857 1.000 0.750 CB 1.667 13 residues pruned to eliminate duplicates Z: 6 5.386 1.730 0.892 0.471 0.800 0.800 CB 0.947 Z: 17 40.327 2.173 1.111 0.934 1.000 0.875 CB 1.532 18 residues pruned to eliminate duplicates Z: 12 16.539 2.053 0.472 0.834 1.000 0.727 CB 1.236 12 residues pruned to eliminate duplicates Z: 12 25.239 2.091 0.980 0.898 0.909 0.364 CA 1.447 13 residues pruned to eliminate duplicates Z: 16 29.231 2.251 0.817 0.852 0.933 0.600 CB 1.462 16 residues pruned to eliminate duplicates Z: 15 27.820 2.241 0.550 0.677 1.000 0.643 CA 1.819 15 residues pruned to eliminate duplicates Z: 28 40.147 2.224 0.936 0.730 0.963 0.667 CB 1.514 17 residues pruned to eliminate duplicates Z: 13 21.039 2.033 0.462 0.828 1.000 0.833 CA 1.538 13 residues pruned to eliminate duplicates Z: 13 16.545 2.025 0.277 0.847 1.000 0.750 CA 1.371 13 residues pruned to eliminate duplicates Z: 18 17.311 2.001 0.147 0.740 0.941 0.824 CA 1.568 9 residues pruned to eliminate duplicates Z: 12 20.308 2.112 0.588 0.736 1.000 0.818 CB 1.477 12 residues pruned to eliminate duplicates Z: 11 20.861 2.091 0.611 0.861 1.000 0.700 CB 1.438 11 residues pruned to eliminate duplicates Z: 12 29.330 2.102 0.964 0.872 1.000 0.545 CA 1.561 12 residues pruned to eliminate duplicates Z: 6 8.943 1.907 0.256 0.783 1.000 0.800 CA 1.302 6 residues pruned to eliminate duplicates Z: 17 29.832 2.180 0.737 0.825 0.938 0.688 CB 1.585 17 residues pruned to eliminate duplicates Z: 6 5.976 1.589 0.266 0.656 1.000 0.600 N 1.150 Z: 13 16.766 2.011 0.465 0.814 0.917 0.667 CA 1.364 13 residues pruned to eliminate duplicates Z: 10 8.370 1.808 0.451 0.601 1.000 0.444 CB 0.966 10 residues pruned to eliminate duplicates Z: 29 37.135 2.186 0.777 0.727 1.000 0.571 CB 1.473 29 residues pruned to eliminate duplicates Z: 8 13.416 1.879 0.846 0.773 0.857 0.714 CB 1.340 Z: 17 34.271 2.225 0.898 0.867 1.000 0.625 CB 1.484 16 residues pruned to eliminate duplicates Z: 14 19.844 1.916 0.382 0.861 1.000 0.538 N 1.527 14 residues pruned to eliminate duplicates Z: 6 3.522 1.931 -0.442 0.790 1.000 1.000 CB 1.133 Z: 11 18.456 1.986 0.572 0.852 1.000 0.800 CA 1.383 11 residues pruned to eliminate duplicates Z: 6 4.879 1.601 0.533 0.428 1.000 0.600 N 0.958 Z: 9 13.557 1.805 0.766 0.751 0.875 0.750 CA 1.374 8 residues pruned to eliminate duplicates Z: 17 17.794 1.995 0.247 0.759 1.000 0.812 CA 1.420 17 residues pruned to eliminate duplicates Z: 14 25.123 1.928 0.746 0.857 1.000 0.538 CA 1.525 14 residues pruned to eliminate duplicates Z: 16 33.686 2.171 0.824 0.899 1.000 0.667 CB 1.570 16 residues pruned to eliminate duplicates 6 1.602 1.558 0.368 0.299 0.600 0.400 CB 0.701 ? Z: 15 5.959 1.725 0.416 0.232 0.857 0.286 CB 1.040 15 residues pruned to eliminate duplicates Z: 9 10.669 1.947 0.558 0.503 0.875 0.625 CB 1.418 8 residues pruned to eliminate duplicates Z: 30 36.101 2.149 0.801 0.723 1.000 0.759 CB 1.416 30 residues pruned to eliminate duplicates Z: 13 19.082 2.023 0.345 0.929 1.000 1.000 CA 1.417 12 residues pruned to eliminate duplicates Z: 8 6.466 1.620 0.538 0.464 0.857 0.571 CB 1.187 Z: 10 15.038 2.068 0.256 0.783 1.000 0.778 CA 1.505 10 residues pruned to eliminate duplicates Z: 10 7.653 1.680 0.424 0.473 0.889 0.444 CB 1.233 10 residues pruned to eliminate duplicates Z: 17 24.062 2.132 0.772 0.877 0.938 0.812 CB 1.234 17 residues pruned to eliminate duplicates Z: 12 15.789 1.794 0.619 0.835 1.000 0.636 CB 1.228 11 residues pruned to eliminate duplicates Z: 12 15.285 2.060 0.303 0.892 0.909 0.909 CA 1.356 12 residues pruned to eliminate duplicates Z: 20 13.789 1.928 0.067 0.639 0.842 0.632 CB 1.604 20 residues pruned to eliminate duplicates Z: 8 6.630 1.914 0.138 0.559 1.000 0.857 CB 1.086 10 residues pruned to eliminate duplicates Z: 13 20.401 2.027 0.660 0.859 0.917 0.583 CA 1.405 13 residues pruned to eliminate duplicates Z: 11 19.621 1.964 0.803 0.870 1.000 0.900 CA 1.279 11 residues pruned to eliminate duplicates Z: 8 7.943 1.810 0.201 0.568 1.000 0.714 CB 1.293 Z: 12 26.152 2.262 0.744 0.847 0.909 0.818 CA 1.632 12 residues pruned to eliminate duplicates Z: 6 2.673 1.730 -0.097 0.539 1.000 0.400 CA 0.737 Z: 32 23.829 2.061 0.730 0.500 0.839 0.516 CB 1.430 32 residues pruned to eliminate duplicates Z: 9 7.512 1.862 0.563 0.646 0.875 0.750 CB 0.910 8 residues pruned to eliminate duplicates Z: 11 22.278 1.948 0.843 0.827 1.000 0.700 CB 1.479 11 residues pruned to eliminate duplicates Z: 18 16.722 1.982 0.757 0.527 0.824 0.471 CA 1.376 15 residues pruned to eliminate duplicates Z: 6 3.499 1.635 0.438 0.484 0.800 0.600 CB 0.846 Z: 7 4.663 1.801 -0.055 0.501 0.833 0.500 CB 1.341 Z: 9 16.967 1.907 0.480 0.839 1.000 0.875 CB 1.587 9 residues pruned to eliminate duplicates Z: 10 15.849 2.101 0.615 0.883 0.889 0.778 CB 1.267 10 residues pruned to eliminate duplicates Z: 20 18.322 2.104 0.459 0.559 0.947 0.737 CB 1.364 20 residues pruned to eliminate duplicates Z: 10 20.747 2.154 0.590 0.885 1.000 0.778 CA 1.457 10 residues pruned to eliminate duplicates Z: 10 7.976 1.888 0.151 0.492 1.000 0.778 CB 1.233 10 residues pruned to eliminate duplicates Z: 13 17.529 1.933 0.617 0.721 1.000 0.500 CB 1.326 13 residues pruned to eliminate duplicates Z: 8 5.160 1.731 -0.062 0.617 1.000 0.571 CB 1.075 9 residues pruned to eliminate duplicates Z: 10 4.779 1.481 0.782 0.405 0.889 0.333 CB 0.750 Z: 11 12.753 1.699 0.749 0.622 0.900 0.700 CB 1.344 9 residues pruned to eliminate duplicates Z: 18 12.589 1.938 0.484 0.379 0.882 0.647 CB 1.369 18 residues pruned to eliminate duplicates Z: 10 10.260 1.932 0.369 0.715 0.889 0.556 CB 1.197 10 residues pruned to eliminate duplicates Z: 8 13.244 1.876 0.745 0.569 0.857 0.857 CA 1.668 10 residues pruned to eliminate duplicates Z: 16 14.462 1.996 0.392 0.405 0.933 0.667 CB 1.592 16 residues pruned to eliminate duplicates Z: 9 5.936 1.760 0.130 0.518 1.000 0.500 CB 1.036 9 residues pruned to eliminate duplicates Z: 10 2.902 1.333 0.455 0.304 0.667 0.333 C 0.931 Z: 21 11.943 1.828 0.010 0.625 0.850 0.750 N 1.513 21 residues pruned to eliminate duplicates Z: 6 4.381 2.065 -0.295 0.726 1.000 0.600 CB 1.098 5 residues pruned to eliminate duplicates Z: 11 12.726 1.964 0.041 0.917 1.000 1.000 CA 1.389 11 residues pruned to eliminate duplicates Z: 10 16.919 1.911 0.597 0.839 1.000 0.667 CA 1.380 10 residues pruned to eliminate duplicates Z: 8 3.827 1.840 -0.077 0.616 0.857 0.714 CB 0.890 10 residues pruned to eliminate duplicates Z: 6 5.689 1.567 0.191 0.561 1.000 0.800 CB 1.284 6 residues pruned to eliminate duplicates Z: 9 7.287 1.879 0.248 0.604 0.750 0.625 CB 1.327 9 residues pruned to eliminate duplicates Z: 26 22.256 2.176 0.544 0.476 0.840 0.680 CB 1.616 26 residues pruned to eliminate duplicates Z: 8 4.553 1.683 -0.110 0.532 1.000 0.429 CB 1.113 Z: 30 24.931 2.084 0.468 0.556 0.897 0.621 CB 1.599 30 residues pruned to eliminate duplicates Z: 18 30.448 2.129 0.990 0.864 0.941 0.647 CB 1.357 18 residues pruned to eliminate duplicates Z: 6 6.485 1.599 0.522 0.807 1.000 0.800 CB 0.911 Z: 14 28.311 2.018 0.688 0.905 1.000 0.538 CB 1.641 14 residues pruned to eliminate duplicates Z: 10 10.893 1.975 0.532 0.767 0.778 0.556 CA 1.218 10 residues pruned to eliminate duplicates Z: 13 21.320 2.007 0.632 0.873 1.000 0.833 CA 1.369 13 residues pruned to eliminate duplicates Z: 14 10.233 1.840 0.507 0.335 0.923 0.462 N 1.328 13 residues pruned to eliminate duplicates Z: 13 22.524 2.107 0.474 0.742 1.000 0.583 CA 1.686 14 residues pruned to eliminate duplicates Z: 9 12.449 1.770 0.928 0.872 1.000 0.750 CB 0.940 9 residues pruned to eliminate duplicates Z: 10 8.322 1.905 0.089 0.811 0.889 0.778 CB 1.148 10 residues pruned to eliminate duplicates Z: 8 3.376 1.395 0.547 0.412 0.714 0.286 CB 0.908 Z: 17 20.181 2.120 0.496 0.836 0.875 0.500 CB 1.361 17 residues pruned to eliminate duplicates Z: 11 20.151 2.064 0.797 0.775 0.900 0.600 CB 1.498 11 residues pruned to eliminate duplicates Z: 11 22.483 2.278 0.575 0.816 0.900 0.700 CA 1.674 11 residues pruned to eliminate duplicates Z: 6 7.670 1.583 0.601 0.589 1.000 0.800 O 1.243 Z: 9 14.786 2.027 0.758 0.764 0.875 0.375 CA 1.327 9 residues pruned to eliminate duplicates Z: 13 19.232 2.035 0.419 0.851 1.000 0.833 CA 1.422 13 residues pruned to eliminate duplicates Z: 9 27.056 2.217 0.924 0.921 1.000 0.875 CB 1.579 10 residues pruned to eliminate duplicates Z: 10 12.544 1.762 0.486 0.671 1.000 0.778 CB 1.363 12 residues pruned to eliminate duplicates Z: 18 27.776 2.046 0.783 0.686 0.941 0.588 CA 1.654 13 residues pruned to eliminate duplicates Z: 28 32.957 2.213 0.776 0.667 0.926 0.481 CB 1.494 28 residues pruned to eliminate duplicates Z: 12 7.157 1.705 0.588 0.436 0.818 0.636 CB 1.041 12 residues pruned to eliminate duplicates Z: 6 8.553 1.695 0.610 0.535 1.000 0.800 N 1.354 6 residues pruned to eliminate duplicates Z: 14 9.449 1.695 0.537 0.457 0.769 0.692 CB 1.367 11 residues pruned to eliminate duplicates Z: 6 4.846 1.670 0.193 0.542 0.800 0.600 N 1.305 5 residues pruned to eliminate duplicates Z: 13 15.905 2.007 0.448 0.813 0.917 0.667 CA 1.313 13 residues pruned to eliminate duplicates Z: 19 14.840 1.749 0.653 0.552 0.889 0.556 CB 1.294 19 residues pruned to eliminate duplicates Z: 14 6.373 1.653 0.444 0.349 0.692 0.615 CB 1.260 14 residues pruned to eliminate duplicates Z: 11 3.097 1.657 0.124 0.357 0.600 0.400 CB 1.022 Z: 17 22.140 2.059 0.561 0.737 0.938 0.812 CA 1.485 17 residues pruned to eliminate duplicates Z: 10 12.693 1.838 0.418 0.854 1.000 0.778 CB 1.199 10 residues pruned to eliminate duplicates Z: 22 11.425 1.843 0.503 0.416 0.857 0.619 CB 1.147 22 residues pruned to eliminate duplicates Z: 16 10.299 1.918 0.418 0.370 0.867 0.467 CB 1.297 16 residues pruned to eliminate duplicates Z: 16 19.655 1.888 0.640 0.628 1.000 0.600 N 1.453 16 residues pruned to eliminate duplicates Z: 11 11.801 1.932 0.590 0.478 0.900 0.700 CB 1.380 11 residues pruned to eliminate duplicates Z: 17 28.534 2.093 0.969 0.847 0.875 0.750 CB 1.469 17 residues pruned to eliminate duplicates Z: 12 5.984 1.730 0.638 0.209 0.727 0.364 CB 1.236 Z: 31 29.492 2.088 0.729 0.704 0.900 0.667 CB 1.376 31 residues pruned to eliminate duplicates Z: 10 23.872 2.183 0.755 0.909 1.000 1.000 CA 1.474 10 residues pruned to eliminate duplicates Z: 11 18.371 2.022 0.387 0.825 1.000 0.800 CA 1.563 11 residues pruned to eliminate duplicates Z: 14 21.563 2.024 0.779 0.759 0.923 0.538 CB 1.428 14 residues pruned to eliminate duplicates Z: 11 20.532 1.930 0.970 0.866 1.000 0.400 CA 1.250 11 residues pruned to eliminate duplicates Z: 9 8.553 1.783 0.488 0.605 0.750 0.500 CB 1.375 9 residues pruned to eliminate duplicates Z: 6 4.585 1.766 0.296 0.550 1.000 0.800 CB 0.853 6 residues pruned to eliminate duplicates 7 1.892 1.692 0.339 0.320 0.500 0.333 CB 0.831 ? Z: 11 15.196 1.911 0.764 0.715 1.000 0.800 CB 1.174 11 residues pruned to eliminate duplicates Z: 7 4.655 1.550 0.552 0.667 1.000 0.500 CB 0.677 Z: 21 11.998 1.862 0.232 0.518 0.850 0.600 CB 1.352 21 residues pruned to eliminate duplicates Z: 18 29.771 2.120 0.795 0.810 1.000 0.647 CA 1.448 18 residues pruned to eliminate duplicates Z: 10 14.913 1.979 0.453 0.835 0.889 0.778 CA 1.456 10 residues pruned to eliminate duplicates Z: 17 15.700 1.762 0.734 0.567 0.875 0.188 CB 1.377 17 residues pruned to eliminate duplicates Z: 7 4.379 1.562 0.386 0.506 0.833 0.833 O 0.984 Z: 11 11.307 1.806 0.590 0.783 0.900 0.600 CA 1.079 11 residues pruned to eliminate duplicates Z: 11 13.039 1.826 0.444 0.806 0.900 0.600 CB 1.330 11 residues pruned to eliminate duplicates Z: 9 9.326 1.762 0.443 0.865 1.000 0.625 CB 0.950 9 residues pruned to eliminate duplicates Z: 9 10.804 1.767 0.881 0.556 0.875 0.625 CA 1.244 Z: 9 14.409 1.953 0.769 0.894 1.000 0.500 CB 1.058 9 residues pruned to eliminate duplicates Z: 14 10.203 1.710 0.618 0.399 0.846 0.692 CA 1.345 8 residues pruned to eliminate duplicates Z: 6 5.632 1.431 0.615 0.805 1.000 0.800 CB 0.835 Z: 6 3.626 1.217 0.455 0.573 1.000 0.800 CA 0.853 Z: 6 3.905 1.870 0.216 0.387 0.800 0.600 CB 1.082 6 residues pruned to eliminate duplicates Z: 10 3.043 1.511 0.407 0.346 0.667 0.556 CB 0.846 Z: 9 13.329 2.172 0.279 0.878 1.000 0.625 CA 1.231 9 residues pruned to eliminate duplicates Z: 6 11.806 1.752 0.704 0.815 1.000 1.000 CB 1.345 6 residues pruned to eliminate duplicates Z: 8 3.197 1.478 0.428 0.429 0.857 0.571 CA 0.719 Z: 10 17.531 2.044 0.552 0.876 1.000 0.333 CA 1.338 10 residues pruned to eliminate duplicates Z: 11 5.570 1.582 0.428 0.394 0.700 0.700 O 1.246 11 residues pruned to eliminate duplicates Z: 12 25.763 2.119 0.582 0.910 1.000 0.636 CA 1.643 12 residues pruned to eliminate duplicates Z: 10 18.222 2.154 0.406 0.875 0.889 0.778 CA 1.641 10 residues pruned to eliminate duplicates Z: 14 8.255 1.652 0.364 0.440 0.846 0.615 N 1.277 14 residues pruned to eliminate duplicates Z: 9 15.165 1.965 0.317 0.905 1.000 1.000 CA 1.474 9 residues pruned to eliminate duplicates Z: 28 35.570 2.229 0.681 0.718 1.000 0.630 CB 1.500 28 residues pruned to eliminate duplicates Z: 10 11.596 1.722 0.500 0.725 0.889 0.667 CA 1.375 10 residues pruned to eliminate duplicates Z: 7 6.248 1.574 0.293 0.609 0.833 0.500 N 1.356 Z: 21 14.822 1.875 0.311 0.501 0.900 0.800 N 1.497 21 residues pruned to eliminate duplicates Z: 8 7.641 1.714 0.525 0.491 1.000 0.714 CB 1.114 7 residues pruned to eliminate duplicates Z: 22 16.907 1.894 0.737 0.499 0.905 0.381 CA 1.241 22 residues pruned to eliminate duplicates Z: 8 12.009 1.816 0.665 0.821 1.000 0.714 CB 1.136 8 residues pruned to eliminate duplicates Z: 9 14.490 1.750 0.617 0.767 1.000 0.750 CB 1.428 9 residues pruned to eliminate duplicates Z: 13 25.298 2.053 0.560 0.869 1.000 0.917 CB 1.666 13 residues pruned to eliminate duplicates Z: 14 8.149 1.706 0.464 0.396 0.923 0.308 CB 1.095 14 residues pruned to eliminate duplicates Z: 6 3.679 1.560 0.146 0.770 1.000 0.800 CB 0.725 7 1.796 1.323 0.854 0.526 0.667 0.500 CB 0.437 ? Z: 10 6.458 1.794 0.272 0.414 0.778 0.444 CA 1.326 10 residues pruned to eliminate duplicates Z: 7 3.146 1.542 0.167 0.356 0.833 0.333 CB 1.000 Z: 27 34.161 2.202 0.683 0.659 1.000 0.692 CA 1.560 27 residues pruned to eliminate duplicates Z: 10 4.430 1.574 0.491 0.387 1.000 0.667 CB 0.709 10 residues pruned to eliminate duplicates Z: 6 4.106 1.279 0.231 0.658 1.000 0.800 CB 1.007 Z: 9 6.335 1.507 0.144 0.714 0.875 0.750 CB 1.223 Z: 11 5.912 1.683 0.126 0.605 0.900 0.600 CB 0.992 11 residues pruned to eliminate duplicates Z: 6 2.099 1.388 0.004 0.601 0.800 0.800 CB 0.765 Z: 7 6.303 1.759 0.115 0.544 1.000 0.833 CB 1.257 11 residues pruned to eliminate duplicates Z: 13 15.006 1.911 0.742 0.564 0.917 0.667 CB 1.333 7 residues pruned to eliminate duplicates Z: 11 23.991 2.056 0.895 0.907 1.000 0.900 CA 1.385 11 residues pruned to eliminate duplicates Z: 11 7.425 1.869 0.203 0.478 1.000 0.800 CB 1.068 11 residues pruned to eliminate duplicates Z: 10 13.346 1.890 0.930 0.572 0.778 0.778 CA 1.462 10 residues pruned to eliminate duplicates Z: 6 3.140 1.402 0.123 0.536 0.800 0.600 CB 1.075 Z: 29 17.751 1.850 0.381 0.485 0.964 0.714 CB 1.382 28 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.073 1.663 0.267 0.663 0.800 0.800 N 1.157 6 residues pruned to eliminate duplicates Z: 6 5.130 1.675 0.172 0.539 1.000 0.600 CA 1.124 6 residues pruned to eliminate duplicates Z: 6 4.750 1.345 0.688 0.457 1.000 0.600 N 0.978 5 residues pruned to eliminate duplicates Z: 7 5.305 1.732 0.068 0.402 1.000 0.667 CB 1.298 7 residues pruned to eliminate duplicates Z: 9 9.393 1.938 0.296 0.439 1.000 0.625 CB 1.409 9 residues pruned to eliminate duplicates Z: 9 8.948 1.916 0.239 0.473 1.000 0.750 CB 1.370 9 residues pruned to eliminate duplicates Z: 6 4.623 1.609 0.261 0.360 1.000 0.400 CB 1.186 Z: 6 2.597 1.625 0.260 0.200 0.800 0.600 CA 1.013 Z: 6 5.217 1.441 0.514 0.543 1.000 0.600 CB 1.025 6 residues pruned to eliminate duplicates Z: 16 7.778 1.689 0.485 0.336 0.667 0.600 CB 1.437 19 residues pruned to eliminate duplicates Z: 6 6.549 1.838 0.207 0.526 1.000 0.600 CB 1.287 Z: 7 6.448 1.726 0.336 0.487 1.000 0.167 CB 1.156 6 residues pruned to eliminate duplicates Z: 7 7.178 1.815 0.387 0.556 0.833 0.333 CB 1.323 7 residues pruned to eliminate duplicates Z: 7 6.606 1.789 0.105 0.601 1.000 0.500 CB 1.240 7 residues pruned to eliminate duplicates 7 1.040 1.359 0.378 0.205 0.667 0.500 CB 0.483 ? Z: 10 10.604 1.877 0.366 0.613 0.889 0.556 N 1.394 10 residues pruned to eliminate duplicates Z: 9 11.489 1.965 0.588 0.648 0.750 0.750 CB 1.512 9 residues pruned to eliminate duplicates Z: 11 10.090 1.682 0.610 0.489 0.900 0.600 CB 1.324 30 residues pruned to eliminate duplicates Z: 11 16.740 2.186 0.581 0.680 0.900 0.800 CB 1.441 11 residues pruned to eliminate duplicates Z: 32 26.779 2.038 0.578 0.575 0.935 0.677 CA 1.488 36 residues pruned to eliminate duplicates Z: 11 18.431 2.014 0.688 0.852 0.900 0.900 CB 1.409 11 residues pruned to eliminate duplicates Z: 32 27.473 1.995 0.603 0.593 0.968 0.677 CB 1.459 32 residues pruned to eliminate duplicates Z: 35 27.584 2.018 0.548 0.558 0.971 0.676 CA 1.475 33 residues pruned to eliminate duplicates Z: 12 16.556 1.957 0.864 0.724 0.909 0.636 CB 1.229 12 residues pruned to eliminate duplicates Z: 38 24.229 1.928 0.461 0.484 0.946 0.541 CA 1.520 41 residues pruned to eliminate duplicates Z: 13 15.192 1.967 0.829 0.839 0.750 0.667 CB 1.214 13 residues pruned to eliminate duplicates Z: 29 18.389 1.957 0.514 0.431 0.893 0.643 CB 1.411 29 residues pruned to eliminate duplicates Z: 43 24.357 1.959 0.424 0.511 0.905 0.619 CB 1.473 41 residues pruned to eliminate duplicates Z: 13 18.605 2.073 0.903 0.613 0.917 0.583 CB 1.334 13 residues pruned to eliminate duplicates Z: 32 24.719 2.023 0.511 0.527 0.903 0.645 CA 1.567 32 residues pruned to eliminate duplicates Z: 24 20.105 2.046 0.441 0.547 0.957 0.696 CB 1.419 24 residues pruned to eliminate duplicates Z: 32 26.497 2.044 0.582 0.538 0.935 0.645 CB 1.516 32 residues pruned to eliminate duplicates Z: 6 5.232 1.819 0.231 0.489 1.000 0.800 CB 1.056 5 residues pruned to eliminate duplicates Z: 6 6.255 1.598 0.760 0.423 1.000 0.600 CA 1.077 6 residues pruned to eliminate duplicates Z: 22 10.930 1.874 0.466 0.347 0.810 0.619 CB 1.265 22 residues pruned to eliminate duplicates Z: 21 14.235 1.876 0.572 0.428 0.950 0.550 CB 1.225 20 residues pruned to eliminate duplicates Z: 14 17.954 1.980 0.762 0.591 1.000 0.385 CA 1.309 11 residues pruned to eliminate duplicates Z: 13 14.153 2.016 0.488 0.634 0.917 0.417 CA 1.311 13 residues pruned to eliminate duplicates Z: 19 19.811 2.036 0.807 0.523 0.944 0.611 CA 1.314 29 residues pruned to eliminate duplicates Z: 11 12.980 2.067 0.663 0.872 0.700 0.500 CA 1.243 11 residues pruned to eliminate duplicates Z: 19 18.009 2.048 0.494 0.536 1.000 0.333 CA 1.339 19 residues pruned to eliminate duplicates Z: 19 16.223 1.967 0.715 0.484 0.944 0.333 CA 1.219 17 residues pruned to eliminate duplicates Z: 12 23.097 2.016 0.989 0.870 0.909 0.364 CA 1.394 18 residues pruned to eliminate duplicates Z: 11 24.563 2.062 0.894 0.825 1.000 0.700 CB 1.501 11 residues pruned to eliminate duplicates Z: 20 20.714 2.031 0.791 0.491 0.947 0.316 CA 1.392 15 residues pruned to eliminate duplicates Z: 12 19.143 2.040 0.784 0.728 0.909 0.545 CA 1.421 12 residues pruned to eliminate duplicates Z: 18 15.830 2.070 0.657 0.511 0.824 0.412 CA 1.345 18 residues pruned to eliminate duplicates Z: 16 13.929 2.096 0.780 0.524 0.733 0.333 CA 1.283 16 residues pruned to eliminate duplicates Z: 17 20.945 2.175 0.734 0.553 0.938 0.562 CA 1.407 17 residues pruned to eliminate duplicates Z: 18 19.557 2.114 0.582 0.551 0.882 0.588 CA 1.529 18 residues pruned to eliminate duplicates Z: 20 18.249 1.989 0.299 0.609 0.895 0.632 CA 1.634 20 residues pruned to eliminate duplicates Z: 20 20.837 1.976 0.284 0.661 1.000 0.737 CA 1.623 20 residues pruned to eliminate duplicates Z: 19 17.175 1.940 0.380 0.590 0.944 0.556 CA 1.469 19 residues pruned to eliminate duplicates Z: 6 2.598 1.430 0.411 0.293 1.000 0.800 CA 0.726 Z: 13 8.362 1.555 0.606 0.673 0.667 0.583 CB 1.236 13 residues pruned to eliminate duplicates Z: 21 13.631 1.904 0.137 0.558 0.850 0.600 CA 1.565 21 residues pruned to eliminate duplicates Z: 21 15.973 1.944 0.104 0.653 0.950 0.650 CA 1.520 21 residues pruned to eliminate duplicates Z: 21 17.596 1.960 0.276 0.623 0.900 0.750 N 1.556 21 residues pruned to eliminate duplicates Z: 19 19.067 1.941 0.250 0.651 1.000 0.667 CB 1.609 19 residues pruned to eliminate duplicates Z: 19 19.219 2.019 0.219 0.689 0.944 0.833 N 1.638 19 residues pruned to eliminate duplicates Z: 34 24.806 1.926 0.492 0.547 0.939 0.515 CB 1.528 34 residues pruned to eliminate duplicates Z: 35 22.268 1.856 0.474 0.573 0.912 0.559 CB 1.427 41 residues pruned to eliminate duplicates Z: 35 22.957 1.916 0.433 0.565 0.912 0.588 CB 1.476 33 residues pruned to eliminate duplicates Z: 11 16.550 2.021 0.384 0.786 1.000 0.600 CB 1.455 11 residues pruned to eliminate duplicates Z: 18 18.511 1.823 0.639 0.619 1.000 0.765 CA 1.343 18 residues pruned to eliminate duplicates Z: 15 18.268 1.931 0.690 0.657 1.000 0.571 CA 1.294 15 residues pruned to eliminate duplicates Z: 30 27.837 2.049 0.748 0.599 0.931 0.655 CA 1.411 31 residues pruned to eliminate duplicates Z: 10 20.145 2.159 0.787 0.855 0.889 0.778 CA 1.445 10 residues pruned to eliminate duplicates Z: 28 26.231 2.037 0.677 0.538 0.926 0.704 CB 1.537 28 residues pruned to eliminate duplicates Z: 33 22.228 1.873 0.522 0.552 0.906 0.750 CA 1.445 33 residues pruned to eliminate duplicates Z: 32 22.334 1.938 0.672 0.575 0.903 0.645 CA 1.275 32 residues pruned to eliminate duplicates Z: 46 26.699 1.999 0.439 0.498 0.911 0.622 CB 1.522 46 residues pruned to eliminate duplicates Z: 27 21.386 2.108 0.478 0.507 0.923 0.654 CA 1.449 27 residues pruned to eliminate duplicates Z: 50 36.279 2.020 0.538 0.587 0.959 0.633 CA 1.599 50 residues pruned to eliminate duplicates Z: 39 25.048 1.954 0.566 0.522 0.868 0.579 CB 1.496 39 residues pruned to eliminate duplicates Z: 30 29.543 2.103 0.569 0.641 0.966 0.759 CA 1.509 30 residues pruned to eliminate duplicates Z: 20 16.874 1.966 0.454 0.576 0.895 0.632 CA 1.407 20 residues pruned to eliminate duplicates Z: 18 21.856 2.160 0.502 0.623 0.941 0.765 CA 1.545 18 residues pruned to eliminate duplicates Z: 13 7.585 1.899 0.546 0.182 0.833 0.583 CA 1.312 13 residues pruned to eliminate duplicates Z: 18 24.525 2.119 0.568 0.688 1.000 0.588 CA 1.507 18 residues pruned to eliminate duplicates Z: 14 17.453 2.048 0.322 0.768 1.000 0.769 CA 1.410 14 residues pruned to eliminate duplicates Z: 17 22.741 2.124 0.595 0.679 1.000 0.688 CA 1.423 17 residues pruned to eliminate duplicates Z: 14 16.269 2.137 0.724 0.453 0.846 0.538 CA 1.518 14 residues pruned to eliminate duplicates Z: 17 23.316 2.107 0.618 0.679 1.000 0.625 CA 1.450 17 residues pruned to eliminate duplicates Z: 16 31.433 2.155 0.949 0.745 1.000 0.533 CB 1.552 16 residues pruned to eliminate duplicates Z: 12 20.643 2.080 0.771 0.892 0.818 0.545 CB 1.483 12 residues pruned to eliminate duplicates Z: 18 25.854 2.091 0.726 0.662 1.000 0.471 CA 1.495 18 residues pruned to eliminate duplicates Z: 17 25.887 2.113 0.770 0.737 1.000 0.375 CA 1.399 17 residues pruned to eliminate duplicates Z: 15 29.865 2.234 0.810 0.760 1.000 0.429 CA 1.567 15 residues pruned to eliminate duplicates Z: 20 24.984 1.966 0.879 0.706 0.947 0.474 CA 1.358 20 residues pruned to eliminate duplicates Z: 19 25.472 1.993 0.859 0.684 1.000 0.500 CA 1.369 19 residues pruned to eliminate duplicates Z: 16 14.487 1.982 0.440 0.502 0.933 0.333 CA 1.401 16 residues pruned to eliminate duplicates Z: 14 12.989 2.007 0.217 0.569 0.923 0.538 CA 1.495 13 residues pruned to eliminate duplicates Z: 7 7.071 1.833 0.382 0.625 0.833 0.500 CA 1.215 7 residues pruned to eliminate duplicates Z: 14 16.192 2.061 0.454 0.557 0.923 0.538 CA 1.536 14 residues pruned to eliminate duplicates Z: 10 13.757 1.925 0.565 0.527 1.000 0.444 CB 1.483 9 residues pruned to eliminate duplicates Z: 6 6.956 1.720 0.459 0.478 1.000 0.600 C 1.268 6 residues pruned to eliminate duplicates Z: 15 16.140 1.994 0.413 0.581 0.929 0.643 CB 1.525 14 residues pruned to eliminate duplicates Z: 6 4.786 1.536 0.507 0.363 1.000 0.800 CA 1.072 6 residues pruned to eliminate duplicates Z: 17 17.251 1.910 0.472 0.652 0.938 0.625 CA 1.421 16 residues pruned to eliminate duplicates Z: 6 3.389 1.706 0.659 0.209 0.800 0.400 CA 0.945 6 residues pruned to eliminate duplicates Z: 24 17.752 1.981 0.398 0.495 0.870 0.565 CA 1.545 26 residues pruned to eliminate duplicates Z: 11 12.499 1.914 0.338 0.827 1.000 0.800 CB 1.163 10 residues pruned to eliminate duplicates Z: 11 12.783 1.904 0.413 0.784 1.000 0.900 CB 1.170 11 residues pruned to eliminate duplicates Z: 12 11.687 1.885 0.284 0.752 0.909 0.636 CB 1.279 11 residues pruned to eliminate duplicates Z: 6 3.564 1.978 -0.092 0.783 0.600 0.600 CB 1.152 6 residues pruned to eliminate duplicates Z: 11 15.557 1.986 0.584 0.780 0.900 0.700 CB 1.357 11 residues pruned to eliminate duplicates Z: 10 14.757 1.918 0.504 0.843 1.000 0.778 CB 1.270 10 residues pruned to eliminate duplicates Z: 9 14.385 1.893 0.677 0.819 1.000 0.625 CB 1.214 9 residues pruned to eliminate duplicates Z: 10 14.315 1.922 0.683 0.816 0.889 0.667 CB 1.261 10 residues pruned to eliminate duplicates Z: 13 11.597 1.814 0.554 0.659 0.833 0.667 CB 1.230 13 residues pruned to eliminate duplicates Z: 11 13.705 1.754 0.667 0.803 1.000 0.600 CB 1.138 11 residues pruned to eliminate duplicates Z: 20 26.014 1.928 0.659 0.730 0.947 0.842 CA 1.601 Z: 14 25.564 1.994 0.522 0.929 1.000 0.615 N 1.634 15 residues pruned to eliminate duplicates Z: 14 25.123 1.994 0.541 0.872 1.000 0.615 CB 1.652 14 residues pruned to eliminate duplicates Z: 19 29.895 2.004 0.785 0.694 1.000 0.556 CB 1.649 19 residues pruned to eliminate duplicates Z: 13 27.711 2.065 0.649 0.861 1.000 0.417 N 1.726 13 residues pruned to eliminate duplicates Z: 20 25.478 1.979 0.592 0.655 0.947 0.579 CB 1.697 20 residues pruned to eliminate duplicates Z: 13 29.375 2.084 0.697 0.873 1.000 0.500 N 1.746 13 residues pruned to eliminate duplicates Z: 20 24.641 1.937 0.695 0.669 0.947 0.579 CB 1.554 20 residues pruned to eliminate duplicates Z: 18 30.537 2.051 0.784 0.716 1.000 0.647 CA 1.664 18 residues pruned to eliminate duplicates Z: 15 25.056 1.946 0.726 0.786 0.929 0.429 N 1.669 15 residues pruned to eliminate duplicates Z: 20 20.321 1.978 0.725 0.579 0.842 0.579 CB 1.503 20 residues pruned to eliminate duplicates Z: 19 28.716 2.028 0.714 0.691 1.000 0.611 CA 1.636 19 residues pruned to eliminate duplicates Z: 21 23.778 1.888 0.876 0.639 0.900 0.500 CB 1.464 21 residues pruned to eliminate duplicates Z: 19 26.253 2.012 0.770 0.676 0.944 0.500 CA 1.564 19 residues pruned to eliminate duplicates Z: 20 22.732 1.970 0.619 0.679 0.947 0.579 CA 1.464 20 residues pruned to eliminate duplicates Z: 6 4.314 1.613 0.485 0.321 1.000 0.600 CA 0.981 6 residues pruned to eliminate duplicates Z: 29 41.063 2.208 0.992 0.716 0.964 0.679 CB 1.505 29 residues pruned to eliminate duplicates Z: 28 38.263 2.230 0.852 0.685 1.000 0.519 CB 1.506 28 residues pruned to eliminate duplicates Z: 29 34.009 2.189 0.757 0.699 1.000 0.536 CB 1.394 29 residues pruned to eliminate duplicates Z: 28 36.853 2.241 0.776 0.712 0.963 0.667 CB 1.527 28 residues pruned to eliminate duplicates Z: 29 31.422 2.172 0.819 0.655 0.964 0.571 CB 1.350 29 residues pruned to eliminate duplicates Z: 24 34.052 2.320 0.768 0.675 1.000 0.609 CB 1.473 24 residues pruned to eliminate duplicates Z: 27 37.156 2.246 0.893 0.706 0.962 0.615 CB 1.478 28 residues pruned to eliminate duplicates Z: 16 26.114 2.136 0.909 0.853 0.867 0.533 CB 1.410 16 residues pruned to eliminate duplicates Z: 28 35.942 2.239 0.853 0.708 0.963 0.407 CB 1.434 28 residues pruned to eliminate duplicates Z: 28 36.195 2.224 0.838 0.677 0.963 0.481 CB 1.504 28 residues pruned to eliminate duplicates Z: 27 33.095 2.244 0.823 0.640 0.923 0.577 CB 1.508 27 residues pruned to eliminate duplicates Z: 30 31.338 2.136 0.891 0.683 0.862 0.517 CB 1.413 30 residues pruned to eliminate duplicates Z: 26 36.064 2.241 0.888 0.731 0.960 0.560 CB 1.442 27 residues pruned to eliminate duplicates Z: 17 32.434 2.208 1.142 0.878 0.875 0.562 CB 1.423 17 residues pruned to eliminate duplicates Z: 28 35.602 2.221 0.804 0.698 0.926 0.519 CB 1.541 28 residues pruned to eliminate duplicates Z: 28 28.186 2.188 0.540 0.674 0.926 0.519 CB 1.481 28 residues pruned to eliminate duplicates Z: 29 38.049 2.211 0.741 0.693 1.000 0.571 CB 1.566 29 residues pruned to eliminate duplicates Z: 30 36.830 2.156 0.812 0.694 1.000 0.586 CB 1.466 30 residues pruned to eliminate duplicates Z: 24 24.533 2.219 0.626 0.506 0.826 0.565 CB 1.706 24 residues pruned to eliminate duplicates Z: 22 22.375 2.235 0.421 0.459 0.905 0.524 CB 1.772 22 residues pruned to eliminate duplicates Z: 28 21.401 2.133 0.452 0.431 0.926 0.667 CB 1.542 28 residues pruned to eliminate duplicates Z: 28 21.258 2.121 0.519 0.434 0.889 0.630 CB 1.530 28 residues pruned to eliminate duplicates Z: 27 27.630 2.194 0.689 0.490 0.885 0.692 CB 1.669 27 residues pruned to eliminate duplicates Z: 27 23.624 2.201 0.474 0.462 0.885 0.692 CB 1.679 27 residues pruned to eliminate duplicates Z: 30 21.112 2.117 0.440 0.465 0.897 0.621 CB 1.487 30 residues pruned to eliminate duplicates Z: 27 20.375 2.140 0.454 0.439 0.885 0.538 CB 1.545 27 residues pruned to eliminate duplicates Z: 28 18.950 2.112 0.415 0.420 0.889 0.593 CB 1.493 28 residues pruned to eliminate duplicates Z: 27 21.803 2.166 0.429 0.459 0.885 0.692 CB 1.629 27 residues pruned to eliminate duplicates Z: 29 22.539 2.080 0.519 0.487 0.857 0.571 CB 1.593 29 residues pruned to eliminate duplicates Z: 28 26.229 2.118 0.609 0.533 0.926 0.704 CB 1.549 28 residues pruned to eliminate duplicates Z: 28 22.170 2.078 0.554 0.504 0.852 0.593 CB 1.545 28 residues pruned to eliminate duplicates Z: 34 27.887 2.041 0.596 0.516 0.909 0.606 CB 1.613 32 residues pruned to eliminate duplicates Z: 14 18.379 1.987 0.845 0.727 0.846 0.538 CB 1.339 14 residues pruned to eliminate duplicates Z: 31 25.438 2.083 0.620 0.486 0.900 0.567 CB 1.551 31 residues pruned to eliminate duplicates Z: 28 26.597 2.058 0.633 0.512 0.926 0.667 CB 1.625 31 residues pruned to eliminate duplicates Z: 12 28.029 2.257 0.761 0.868 1.000 0.818 CA 1.554 13 residues pruned to eliminate duplicates Z: 11 27.344 2.299 0.877 0.872 0.900 0.600 CB 1.622 11 residues pruned to eliminate duplicates Z: 14 21.147 2.020 0.873 0.795 0.923 0.538 CB 1.296 14 residues pruned to eliminate duplicates Z: 23 32.073 2.241 0.667 0.638 0.955 0.545 CB 1.685 23 residues pruned to eliminate duplicates Z: 27 28.201 2.160 0.656 0.560 0.923 0.731 CB 1.580 27 residues pruned to eliminate duplicates Z: 28 27.831 2.121 0.631 0.541 0.926 0.556 CB 1.606 28 residues pruned to eliminate duplicates Z: 9 6.313 1.895 0.211 0.367 0.875 0.625 CB 1.282 6 residues pruned to eliminate duplicates Z: 10 19.881 2.180 0.315 0.905 1.000 0.778 CA 1.646 10 residues pruned to eliminate duplicates Z: 10 16.726 2.143 0.532 0.799 0.889 0.667 CA 1.470 10 residues pruned to eliminate duplicates Z: 10 17.601 2.068 0.628 0.702 1.000 0.556 CA 1.450 12 residues pruned to eliminate duplicates Z: 11 18.463 2.051 0.611 0.859 1.000 0.700 CA 1.300 11 residues pruned to eliminate duplicates Z: 10 30.173 2.163 1.167 0.911 1.000 0.778 CA 1.521 9 residues pruned to eliminate duplicates Z: 11 19.688 2.090 0.694 0.918 0.900 0.700 CA 1.378 11 residues pruned to eliminate duplicates Z: 12 16.802 1.963 0.815 0.662 0.818 0.545 CA 1.496 12 residues pruned to eliminate duplicates Z: 26 16.720 1.909 0.539 0.465 0.920 0.560 CB 1.281 26 residues pruned to eliminate duplicates Z: 13 10.983 1.953 0.382 0.499 0.833 0.500 N 1.412 9 residues pruned to eliminate duplicates Z: 13 16.161 1.925 0.540 0.588 1.000 0.750 CA 1.447 13 residues pruned to eliminate duplicates Z: 10 11.071 1.772 0.674 0.554 0.889 0.778 CB 1.328 10 residues pruned to eliminate duplicates Z: 28 15.755 1.860 0.448 0.435 0.815 0.593 CB 1.478 30 residues pruned to eliminate duplicates Z: 9 16.524 1.850 0.684 0.767 1.000 1.000 CA 1.480 9 residues pruned to eliminate duplicates Z: 22 12.952 1.733 0.480 0.434 0.952 0.714 CB 1.239 22 residues pruned to eliminate duplicates Z: 10 10.816 1.723 0.624 0.600 0.889 0.556 CA 1.318 10 residues pruned to eliminate duplicates Z: 15 10.782 1.873 0.345 0.485 0.857 0.500 CB 1.355 15 residues pruned to eliminate duplicates Z: 23 15.126 1.837 0.380 0.489 0.909 0.636 CB 1.414 20 residues pruned to eliminate duplicates Z: 10 14.966 1.841 0.628 0.640 1.000 0.667 CA 1.461 10 residues pruned to eliminate duplicates Z: 18 13.179 1.759 0.592 0.510 0.824 0.529 CA 1.372 18 residues pruned to eliminate duplicates Z: 7 4.870 1.285 0.650 0.409 1.000 0.833 CB 1.032 7 residues pruned to eliminate duplicates Z: 27 17.555 1.907 0.606 0.445 0.808 0.615 CB 1.472 44 residues pruned to eliminate duplicates 302 residues left after pruning, divided into chains as follows: A: 9 B: 11 C: 7 D: 10 E: 9 F: 7 G: 43 H: 21 I: 19 J: 49 K: 11 L: 19 M: 27 N: 6 O: 43 P: 11 CC for partial structure against native data = 26.69 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.468, Connect. = 0.674 for dens.mod. cycle 1 = 0.300, Contrast = 0.531, Connect. = 0.699 for dens.mod. cycle 2 = 0.300, Contrast = 0.600, Connect. = 0.733 for dens.mod. cycle 3 = 0.300, Contrast = 0.596, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.596, Connect. = 0.737 for dens.mod. cycle 5 = 0.300, Contrast = 0.595, Connect. = 0.740 for dens.mod. cycle 6 = 0.300, Contrast = 0.595, Connect. = 0.742 for dens.mod. cycle 7 = 0.300, Contrast = 0.594, Connect. = 0.744 for dens.mod. cycle 8 = 0.300, Contrast = 0.594, Connect. = 0.746 for dens.mod. cycle 9 = 0.300, Contrast = 0.592, 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 493 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 27.701 2.205 0.781 0.866 0.938 0.688 CB 1.377 B: 16 31.368 2.295 0.729 0.935 0.933 0.800 CB 1.524 17 residues pruned to eliminate duplicates C: 17 31.140 2.191 0.816 0.867 1.000 0.438 CB 1.432 17 residues pruned to eliminate duplicates D: 12 18.557 2.056 0.617 0.812 0.909 0.636 CB 1.411 E: 13 21.040 1.988 0.591 0.892 1.000 0.583 CB 1.379 12 residues pruned to eliminate duplicates F: 7 15.906 2.256 0.502 0.855 0.833 0.833 CA 1.697 G: 16 31.180 2.271 0.804 0.884 1.000 0.733 CB 1.419 16 residues pruned to eliminate duplicates H: 11 24.508 2.283 0.499 0.889 1.000 0.700 CB 1.630 12 residues pruned to eliminate duplicates I: 17 24.693 2.145 0.604 0.828 0.938 0.625 CA 1.441 17 residues pruned to eliminate duplicates J: 14 25.901 2.041 0.556 0.915 1.000 0.846 N 1.599 K: 7 15.605 2.061 0.867 0.692 0.833 0.833 CA 1.667 L: 11 24.269 2.297 0.717 0.851 0.900 0.800 CB 1.600 12 residues pruned to eliminate duplicates M: 11 17.567 2.123 0.528 0.815 0.800 0.700 CA 1.629 11 residues pruned to eliminate duplicates N: 17 30.326 2.151 0.668 0.884 1.000 0.625 CA 1.527 16 residues pruned to eliminate duplicates O: 11 15.479 2.054 0.466 0.742 1.000 0.700 CA 1.309 P: 11 18.683 2.028 0.758 0.830 1.000 0.700 CB 1.247 11 residues pruned to eliminate duplicates Q: 14 17.157 2.035 0.206 0.867 1.000 0.769 CA 1.418 R: 14 19.129 2.027 0.447 0.792 1.000 0.769 CA 1.400 14 residues pruned to eliminate duplicates S: 15 24.561 1.959 0.618 0.892 1.000 0.714 N 1.488 15 residues pruned to eliminate duplicates T: 20 15.064 1.945 0.580 0.477 0.895 0.421 CB 1.287 U: 11 14.957 1.901 0.374 0.874 0.900 0.800 CB 1.464 V: 17 30.743 2.169 0.743 0.876 1.000 0.750 CB 1.477 17 residues pruned to eliminate duplicates W: 9 10.443 1.985 0.679 0.523 0.750 0.625 CA 1.443 7 residues pruned to eliminate duplicates X: 19 26.267 2.127 0.696 0.684 0.944 0.778 CB 1.536 13 residues pruned to eliminate duplicates Y: 9 16.076 1.923 0.751 0.691 1.000 0.625 CB 1.417 Z: 10 18.593 2.016 0.688 0.912 1.000 0.778 CA 1.290 7 residues pruned to eliminate duplicates Z: 19 26.815 2.159 0.692 0.711 0.889 0.778 CB 1.607 16 residues pruned to eliminate duplicates Z: 14 15.673 2.017 0.650 0.782 0.846 0.692 CA 1.204 14 residues pruned to eliminate duplicates Z: 16 16.744 1.908 0.577 0.854 1.000 0.733 CB 1.061 11 residues pruned to eliminate duplicates Z: 12 17.749 2.135 0.108 0.901 1.000 0.909 CA 1.615 12 residues pruned to eliminate duplicates Z: 17 13.878 1.934 0.466 0.470 0.812 0.625 N 1.553 8 residues pruned to eliminate duplicates Z: 28 34.963 2.231 0.721 0.749 1.000 0.741 CB 1.402 17 residues pruned to eliminate duplicates Z: 11 12.232 1.916 0.372 0.909 1.000 0.900 CA 1.045 Z: 12 23.330 2.198 0.468 0.900 1.000 0.727 CB 1.557 12 residues pruned to eliminate duplicates Z: 17 31.300 2.167 0.926 0.851 0.938 0.625 CB 1.481 17 residues pruned to eliminate duplicates Z: 14 25.304 2.019 0.519 0.909 1.000 1.000 N 1.624 14 residues pruned to eliminate duplicates Z: 18 18.579 2.068 0.151 0.709 0.941 0.706 CB 1.663 13 residues pruned to eliminate duplicates Z: 14 13.920 1.948 0.179 0.848 0.923 0.769 CA 1.351 14 residues pruned to eliminate duplicates Z: 11 15.031 2.037 0.641 0.730 1.000 0.500 CB 1.156 11 residues pruned to eliminate duplicates Z: 16 23.539 2.206 0.535 0.637 0.933 0.533 CA 1.693 16 residues pruned to eliminate duplicates Z: 8 12.914 2.025 0.443 0.849 0.857 0.714 CA 1.445 8 residues pruned to eliminate duplicates Z: 17 22.944 2.162 0.525 0.848 0.938 0.750 CB 1.376 17 residues pruned to eliminate duplicates Z: 15 25.101 1.946 0.659 0.873 1.000 0.857 N 1.514 15 residues pruned to eliminate duplicates Z: 22 25.195 2.038 0.711 0.645 0.857 0.571 CB 1.608 22 residues pruned to eliminate duplicates Z: 11 17.178 2.247 0.143 0.901 0.900 0.800 CA 1.677 11 residues pruned to eliminate duplicates Z: 11 17.348 1.896 0.522 0.811 1.000 0.600 CA 1.450 Z: 11 15.700 1.876 0.772 0.862 0.900 0.500 CA 1.218 11 residues pruned to eliminate duplicates Z: 10 17.629 1.946 0.649 0.801 1.000 0.889 CA 1.407 Z: 9 9.456 1.880 0.423 0.682 1.000 0.500 CB 1.057 Z: 12 15.465 2.118 0.285 0.700 1.000 0.727 CB 1.428 12 residues pruned to eliminate duplicates Z: 9 17.451 2.042 0.556 0.857 1.000 0.750 CB 1.431 9 residues pruned to eliminate duplicates Z: 9 15.157 2.090 0.265 0.905 1.000 0.750 CA 1.444 9 residues pruned to eliminate duplicates Z: 17 32.243 2.151 0.800 0.893 1.000 0.938 CA 1.494 17 residues pruned to eliminate duplicates Z: 11 22.564 2.093 0.790 0.821 1.000 0.700 CA 1.442 11 residues pruned to eliminate duplicates Z: 10 17.650 2.043 0.921 0.857 1.000 0.667 CA 1.105 10 residues pruned to eliminate duplicates Z: 7 5.639 1.906 0.417 0.345 0.667 0.667 C 1.513 Z: 10 8.745 1.910 0.236 0.501 1.000 0.667 CB 1.234 10 residues pruned to eliminate duplicates Z: 14 21.736 2.005 0.438 0.861 1.000 0.846 CB 1.536 14 residues pruned to eliminate duplicates Z: 8 8.024 1.748 0.568 0.505 0.857 0.429 CB 1.284 Z: 16 26.041 1.904 0.659 0.907 1.000 0.667 N 1.513 15 residues pruned to eliminate duplicates Z: 11 16.236 1.980 0.493 0.745 1.000 0.800 CB 1.395 10 residues pruned to eliminate duplicates Z: 13 28.953 2.133 0.688 0.925 1.000 0.667 N 1.630 13 residues pruned to eliminate duplicates Z: 20 18.054 1.978 0.723 0.588 0.789 0.474 CB 1.415 20 residues pruned to eliminate duplicates Z: 14 33.921 2.386 1.120 0.908 0.923 0.769 CB 1.431 16 residues pruned to eliminate duplicates Z: 15 15.737 1.878 0.747 0.820 1.000 0.786 CB 0.971 15 residues pruned to eliminate duplicates Z: 17 34.691 2.189 0.799 0.865 1.000 0.625 CA 1.614 17 residues pruned to eliminate duplicates Z: 11 12.460 1.914 0.392 0.855 0.900 0.800 CA 1.212 11 residues pruned to eliminate duplicates Z: 6 6.824 1.945 -0.021 0.754 1.000 0.600 CB 1.278 6 residues pruned to eliminate duplicates Z: 7 13.184 2.136 0.662 0.745 0.833 0.833 N 1.462 7 residues pruned to eliminate duplicates Z: 7 2.917 1.628 0.272 0.477 0.500 0.500 CB 1.177 7 residues pruned to eliminate duplicates Z: 17 29.493 2.115 0.655 0.906 1.000 0.812 CA 1.499 17 residues pruned to eliminate duplicates Z: 11 8.279 1.722 0.271 0.434 0.900 0.600 O 1.422 Z: 9 7.798 1.830 0.625 0.409 0.750 0.625 CB 1.360 Z: 28 34.277 2.199 0.824 0.685 1.000 0.778 CB 1.389 28 residues pruned to eliminate duplicates Z: 6 14.176 2.191 0.407 0.680 1.000 0.800 CA 1.743 6 residues pruned to eliminate duplicates Z: 7 6.055 1.820 -0.088 0.725 1.000 0.333 CB 1.215 Z: 50 35.424 2.145 0.691 0.633 0.878 0.490 CB 1.403 47 residues pruned to eliminate duplicates Z: 10 14.221 1.979 0.242 0.865 1.000 0.778 CA 1.413 10 residues pruned to eliminate duplicates Z: 15 28.980 1.961 0.767 0.927 1.000 0.714 N 1.565 16 residues pruned to eliminate duplicates Z: 11 19.109 2.067 0.846 0.876 1.000 0.600 CA 1.151 12 residues pruned to eliminate duplicates Z: 6 6.075 1.819 0.138 0.647 1.000 0.600 CB 1.145 Z: 11 17.152 1.951 0.586 0.773 1.000 1.000 CA 1.377 11 residues pruned to eliminate duplicates Z: 10 16.944 1.929 0.659 0.865 1.000 0.444 CB 1.293 10 residues pruned to eliminate duplicates Z: 9 7.594 1.754 0.529 0.357 0.875 0.375 N 1.334 Z: 9 12.825 1.902 0.372 0.808 1.000 1.000 CB 1.328 9 residues pruned to eliminate duplicates Z: 13 26.291 2.132 0.696 0.875 1.000 0.833 CA 1.527 19 residues pruned to eliminate duplicates Z: 8 5.448 1.753 0.261 0.333 0.857 0.571 CB 1.305 8 residues pruned to eliminate duplicates Z: 14 27.158 2.013 0.933 0.865 0.923 0.462 N 1.536 14 residues pruned to eliminate duplicates Z: 16 8.956 1.844 0.437 0.294 0.800 0.667 CB 1.374 Z: 17 18.660 2.019 0.260 0.701 1.000 0.875 N 1.527 10 residues pruned to eliminate duplicates Z: 6 2.607 1.935 0.210 0.266 0.800 0.800 CB 0.813 Z: 16 14.641 1.947 0.485 0.473 0.933 0.467 CB 1.440 15 residues pruned to eliminate duplicates 6 1.716 1.658 0.089 0.256 0.600 0.400 C 0.936 ? Z: 13 16.774 1.967 0.799 0.882 0.833 0.750 CB 1.188 13 residues pruned to eliminate duplicates Z: 10 2.620 1.548 0.213 0.258 0.667 0.444 CB 0.920 Z: 9 17.353 1.993 0.654 0.861 1.000 0.750 CA 1.367 9 residues pruned to eliminate duplicates Z: 9 6.056 1.719 0.184 0.530 0.875 0.875 CB 1.167 6 residues pruned to eliminate duplicates Z: 8 4.523 1.572 0.245 0.463 1.000 0.571 N 0.907 Z: 7 3.959 1.869 0.028 0.516 0.667 0.667 CB 1.242 Z: 20 17.204 1.873 0.580 0.519 0.895 0.684 CA 1.463 29 residues pruned to eliminate duplicates Z: 19 17.859 1.974 0.266 0.641 1.000 0.778 CA 1.476 18 residues pruned to eliminate duplicates Z: 12 10.794 1.981 0.347 0.729 0.909 0.636 CA 1.092 12 residues pruned to eliminate duplicates Z: 11 10.423 1.732 0.486 0.447 1.000 0.400 N 1.352 8 residues pruned to eliminate duplicates Z: 13 8.437 1.732 0.470 0.402 0.833 0.500 CB 1.273 Z: 12 7.114 1.601 0.490 0.366 0.818 0.636 N 1.269 9 residues pruned to eliminate duplicates Z: 10 15.000 1.949 0.590 0.800 0.889 0.778 CB 1.396 10 residues pruned to eliminate duplicates Z: 11 12.752 2.020 0.220 0.833 1.000 0.800 CB 1.227 11 residues pruned to eliminate duplicates Z: 12 28.328 2.182 0.997 0.924 1.000 0.818 CB 1.377 12 residues pruned to eliminate duplicates Z: 9 12.222 2.083 0.608 0.772 0.750 0.750 CB 1.352 Z: 9 7.460 1.665 0.440 0.639 0.875 0.750 CB 1.104 Z: 11 22.440 2.062 0.830 0.862 1.000 0.600 CA 1.380 11 residues pruned to eliminate duplicates Z: 32 27.498 2.004 0.593 0.580 0.935 0.645 CA 1.532 45 residues pruned to eliminate duplicates Z: 17 37.405 2.215 0.941 0.914 1.000 0.938 CA 1.538 17 residues pruned to eliminate duplicates Z: 11 29.200 2.270 0.728 0.879 1.000 0.800 CB 1.707 11 residues pruned to eliminate duplicates Z: 9 15.957 1.977 0.475 0.870 1.000 0.875 CB 1.413 9 residues pruned to eliminate duplicates Z: 9 8.215 1.754 0.232 0.764 1.000 0.875 CB 1.064 9 residues pruned to eliminate duplicates Z: 15 27.597 2.246 0.709 0.881 0.929 0.786 CB 1.499 15 residues pruned to eliminate duplicates Z: 7 3.490 1.389 0.546 0.501 0.667 0.500 CA 0.995 Z: 14 19.414 1.985 0.615 0.835 1.000 0.769 CA 1.258 14 residues pruned to eliminate duplicates Z: 13 18.990 2.057 0.454 0.847 0.917 0.667 CA 1.485 13 residues pruned to eliminate duplicates Z: 32 23.805 2.027 0.313 0.597 0.968 0.677 CB 1.513 30 residues pruned to eliminate duplicates Z: 14 21.249 1.979 0.514 0.823 1.000 0.538 CB 1.488 14 residues pruned to eliminate duplicates Z: 12 5.288 1.720 0.141 0.415 0.818 0.636 CB 1.085 12 residues pruned to eliminate duplicates Z: 9 12.649 2.044 0.152 0.882 1.000 0.750 CA 1.374 9 residues pruned to eliminate duplicates Z: 11 17.118 1.996 0.756 0.888 0.900 0.800 CA 1.237 11 residues pruned to eliminate duplicates Z: 8 4.880 1.709 0.052 0.494 0.857 0.857 CB 1.205 8 residues pruned to eliminate duplicates Z: 10 10.755 1.750 0.586 0.754 0.889 0.889 CB 1.159 9 residues pruned to eliminate duplicates Z: 14 28.253 1.985 0.714 0.909 1.000 0.692 CB 1.635 14 residues pruned to eliminate duplicates Z: 10 4.359 1.574 0.049 0.484 0.889 0.667 N 1.006 Z: 8 8.566 1.966 0.380 0.467 0.857 0.571 CB 1.440 10 residues pruned to eliminate duplicates Z: 22 17.164 2.058 0.300 0.604 0.952 0.714 CA 1.332 22 residues pruned to eliminate duplicates Z: 15 23.226 1.929 0.598 0.890 1.000 0.429 CB 1.449 15 residues pruned to eliminate duplicates Z: 23 19.227 2.033 0.437 0.523 0.955 0.727 CB 1.437 24 residues pruned to eliminate duplicates Z: 11 8.530 1.859 0.148 0.441 0.900 0.800 CA 1.493 11 residues pruned to eliminate duplicates Z: 10 18.630 2.103 0.932 0.811 0.889 0.444 CB 1.311 10 residues pruned to eliminate duplicates Z: 13 12.999 1.952 0.673 0.797 0.833 0.417 CB 1.064 13 residues pruned to eliminate duplicates Z: 7 10.510 2.043 0.042 0.878 1.000 1.000 CA 1.463 7 residues pruned to eliminate duplicates 6 1.178 1.742 -0.093 0.440 0.800 0.800 CB 0.444 ? Z: 13 23.276 2.049 0.748 0.885 1.000 0.500 CA 1.355 13 residues pruned to eliminate duplicates Z: 27 15.101 1.730 0.568 0.439 0.846 0.577 CB 1.375 Z: 10 18.597 2.058 0.597 0.802 1.000 0.778 CA 1.448 11 residues pruned to eliminate duplicates Z: 20 22.115 2.016 0.428 0.651 1.000 0.684 CA 1.531 15 residues pruned to eliminate duplicates Z: 7 4.036 1.602 0.714 0.514 0.833 0.333 CB 0.710 7 residues pruned to eliminate duplicates Z: 9 4.907 1.698 0.099 0.555 1.000 0.625 CB 0.881 Z: 7 17.800 2.086 0.832 0.788 1.000 0.500 N 1.476 7 residues pruned to eliminate duplicates Z: 10 19.893 2.147 1.003 0.857 0.889 0.778 CB 1.278 10 residues pruned to eliminate duplicates Z: 7 10.625 2.089 0.223 0.655 1.000 0.667 CB 1.470 7 residues pruned to eliminate duplicates Z: 12 13.098 1.914 0.582 0.867 0.909 0.545 CB 1.050 12 residues pruned to eliminate duplicates Z: 9 12.819 1.920 0.391 0.785 1.000 0.875 CB 1.320 9 residues pruned to eliminate duplicates Z: 9 8.993 1.936 0.551 0.626 0.750 0.750 CB 1.253 9 residues pruned to eliminate duplicates Z: 13 23.595 2.081 0.834 0.818 0.917 0.583 CB 1.477 13 residues pruned to eliminate duplicates Z: 8 5.690 1.849 -0.020 0.588 0.857 0.429 CB 1.273 7 residues pruned to eliminate duplicates 6 1.212 1.323 0.255 0.434 0.600 0.600 N 0.582 ? Z: 20 14.314 1.973 0.120 0.480 1.000 0.579 CB 1.517 20 residues pruned to eliminate duplicates Z: 10 13.634 1.986 0.725 0.808 1.000 0.778 CB 1.014 10 residues pruned to eliminate duplicates Z: 6 9.141 1.629 1.072 0.736 0.800 0.800 CB 1.225 Z: 10 3.998 1.448 0.333 0.267 0.889 0.222 CB 1.012 Z: 15 13.524 1.916 0.514 0.603 0.929 0.714 CB 1.217 10 residues pruned to eliminate duplicates Z: 9 4.744 1.626 0.421 0.316 0.625 0.250 CA 1.424 9 residues pruned to eliminate duplicates Z: 36 26.644 1.968 0.521 0.511 0.971 0.600 CA 1.533 31 residues pruned to eliminate duplicates Z: 8 5.743 1.635 0.631 0.366 0.857 0.571 N 1.096 Z: 9 3.670 1.697 0.006 0.244 0.750 0.375 O 1.362 9 residues pruned to eliminate duplicates Z: 12 24.095 2.119 0.775 0.916 0.909 0.273 CB 1.501 12 residues pruned to eliminate duplicates Z: 8 2.954 1.559 0.024 0.489 0.857 0.429 O 0.825 7 residues pruned to eliminate duplicates Z: 19 28.362 2.043 0.655 0.694 1.000 0.444 CB 1.656 19 residues pruned to eliminate duplicates Z: 22 17.364 1.950 0.524 0.494 0.857 0.667 CA 1.496 22 residues pruned to eliminate duplicates Z: 11 16.638 1.954 0.623 0.800 1.000 0.400 CA 1.276 11 residues pruned to eliminate duplicates Z: 6 6.391 1.839 0.454 0.765 1.000 1.000 CB 0.845 Z: 6 7.092 1.665 0.412 0.766 0.800 0.800 N 1.332 7 residues pruned to eliminate duplicates Z: 7 2.273 1.458 0.710 0.249 0.833 0.667 N 0.596 Z: 11 6.192 1.766 0.292 0.446 0.900 0.500 CB 1.008 11 residues pruned to eliminate duplicates Z: 10 13.945 2.008 0.348 0.887 1.000 0.667 CA 1.237 10 residues pruned to eliminate duplicates Z: 10 2.861 1.407 0.251 0.370 0.667 0.222 CB 0.934 Z: 13 19.921 1.986 0.783 0.790 0.917 0.500 CB 1.374 13 residues pruned to eliminate duplicates Z: 6 5.714 1.898 0.033 0.673 0.800 0.800 CB 1.389 6 residues pruned to eliminate duplicates Z: 10 16.936 2.091 0.746 0.796 1.000 0.667 CA 1.193 10 residues pruned to eliminate duplicates Z: 13 14.967 2.129 0.778 0.633 0.833 0.750 CB 1.209 13 residues pruned to eliminate duplicates Z: 12 11.470 1.963 0.133 0.546 0.909 0.727 CB 1.635 12 residues pruned to eliminate duplicates Z: 17 29.882 2.146 0.586 0.917 1.000 0.750 CB 1.549 17 residues pruned to eliminate duplicates Z: 38 21.412 1.902 0.436 0.528 0.946 0.622 CB 1.326 40 residues pruned to eliminate duplicates Z: 10 14.534 1.939 0.281 0.899 1.000 1.000 CB 1.393 10 residues pruned to eliminate duplicates Z: 15 22.939 1.991 0.446 0.884 1.000 1.000 CB 1.538 15 residues pruned to eliminate duplicates Z: 14 6.678 1.637 0.112 0.359 0.846 0.615 O 1.400 7 residues pruned to eliminate duplicates Z: 14 9.923 1.857 0.475 0.470 0.846 0.692 N 1.224 14 residues pruned to eliminate duplicates Z: 7 5.991 1.545 0.606 0.779 1.000 0.833 CB 0.771 Z: 7 10.982 1.860 0.402 0.745 1.000 0.833 O 1.381 8 residues pruned to eliminate duplicates Z: 12 25.432 2.114 0.855 0.815 1.000 0.727 CA 1.487 12 residues pruned to eliminate duplicates Z: 10 19.519 2.035 0.817 0.850 1.000 0.889 CA 1.303 10 residues pruned to eliminate duplicates Z: 14 11.773 1.801 0.558 0.511 0.846 0.385 CB 1.360 14 residues pruned to eliminate duplicates Z: 15 6.092 1.551 0.245 0.492 0.857 0.500 CB 0.992 13 residues pruned to eliminate duplicates Z: 8 3.907 1.577 0.650 0.245 0.714 0.571 CB 1.066 9 residues pruned to eliminate duplicates Z: 10 15.794 1.965 0.745 0.837 0.889 0.444 CA 1.292 10 residues pruned to eliminate duplicates Z: 12 5.360 1.669 0.275 0.528 0.818 0.636 CB 0.903 12 residues pruned to eliminate duplicates Z: 11 20.630 2.007 0.653 0.924 1.000 0.300 CB 1.382 11 residues pruned to eliminate duplicates Z: 10 17.549 2.186 0.519 0.876 1.000 0.667 CA 1.280 10 residues pruned to eliminate duplicates Z: 18 21.686 2.007 0.592 0.700 0.882 0.765 CA 1.555 18 residues pruned to eliminate duplicates Z: 9 4.136 1.658 0.244 0.322 0.750 0.375 CB 1.149 9 residues pruned to eliminate duplicates Z: 11 18.495 1.948 0.654 0.883 1.000 0.800 CA 1.313 11 residues pruned to eliminate duplicates Z: 11 6.488 1.767 0.350 0.589 0.900 0.600 CB 0.878 9 residues pruned to eliminate duplicates Z: 7 10.118 1.932 0.599 0.826 1.000 0.833 CA 1.009 7 residues pruned to eliminate duplicates Z: 9 13.928 1.951 0.517 0.824 0.875 0.875 CA 1.437 9 residues pruned to eliminate duplicates Z: 14 24.140 1.963 0.949 0.839 0.923 0.308 CB 1.416 14 residues pruned to eliminate duplicates Z: 6 5.785 1.377 0.744 0.564 1.000 0.400 CB 1.012 Z: 13 12.663 2.038 0.136 0.526 1.000 0.750 CA 1.539 13 residues pruned to eliminate duplicates Z: 6 3.031 1.234 0.554 0.383 0.800 0.400 O 1.001 Z: 8 10.892 2.012 0.340 0.847 1.000 0.857 CB 1.134 8 residues pruned to eliminate duplicates Z: 11 7.835 1.558 0.315 0.524 1.000 0.600 CB 1.181 10 residues pruned to eliminate duplicates Z: 6 5.900 1.517 0.519 0.583 0.800 0.600 CB 1.322 6 residues pruned to eliminate duplicates Z: 7 3.779 1.388 0.386 0.400 1.000 0.667 CB 0.892 7 residues pruned to eliminate duplicates Z: 13 20.543 2.086 0.239 0.917 1.000 0.917 CB 1.618 13 residues pruned to eliminate duplicates Z: 18 23.599 2.104 0.545 0.680 0.941 0.706 CA 1.585 18 residues pruned to eliminate duplicates Z: 7 6.463 1.708 0.325 0.481 1.000 0.500 CB 1.188 5 residues pruned to eliminate duplicates Z: 6 4.927 1.592 0.593 0.530 0.800 0.600 CB 1.054 Z: 7 2.220 1.483 0.384 0.366 1.000 0.333 CB 0.510 Z: 10 4.931 1.556 0.280 0.501 0.778 0.556 CB 1.061 8 residues pruned to eliminate duplicates Z: 12 5.169 1.485 0.539 0.490 0.727 0.727 N 0.947 12 residues pruned to eliminate duplicates Z: 6 2.892 1.447 0.448 0.432 0.600 0.400 N 1.104 Z: 18 12.954 1.644 0.672 0.638 0.882 0.647 N 1.138 18 residues pruned to eliminate duplicates Z: 13 12.617 1.798 0.245 0.924 1.000 0.833 CB 1.143 13 residues pruned to eliminate duplicates Z: 12 18.338 1.972 0.896 0.695 0.818 0.636 CB 1.512 12 residues pruned to eliminate duplicates Z: 12 6.248 1.872 0.109 0.418 0.818 0.545 CB 1.208 12 residues pruned to eliminate duplicates Z: 11 4.110 1.540 0.263 0.184 0.800 0.300 CB 1.222 Z: 15 5.642 1.688 0.292 0.358 0.643 0.429 N 1.253 15 residues pruned to eliminate duplicates Z: 20 21.737 1.964 0.673 0.638 0.895 0.842 CA 1.490 20 residues pruned to eliminate duplicates Z: 11 10.970 1.783 0.475 0.722 1.000 0.900 CA 1.080 11 residues pruned to eliminate duplicates Z: 19 17.261 1.906 0.512 0.535 1.000 0.778 CB 1.364 20 residues pruned to eliminate duplicates Z: 7 4.660 1.574 0.249 0.578 0.833 0.667 N 1.077 Z: 6 4.061 1.253 0.390 0.601 1.000 0.600 CA 0.947 6 residues pruned to eliminate duplicates Z: 26 18.636 1.984 0.482 0.456 0.920 0.680 CB 1.442 26 residues pruned to eliminate duplicates Z: 9 2.261 1.392 -0.002 0.634 0.875 0.500 CB 0.580 Z: 15 20.184 1.924 0.414 0.907 1.000 0.929 CB 1.410 15 residues pruned to eliminate duplicates Z: 15 10.395 1.735 0.449 0.488 0.929 0.571 CB 1.205 15 residues pruned to eliminate duplicates Z: 14 17.335 1.999 0.594 0.591 1.000 0.692 CB 1.383 14 residues pruned to eliminate duplicates Z: 21 19.947 2.026 0.545 0.607 0.900 0.600 CB 1.430 21 residues pruned to eliminate duplicates Z: 33 19.525 1.903 0.281 0.582 0.938 0.500 CB 1.395 33 residues pruned to eliminate duplicates Z: 7 3.659 1.560 0.383 0.744 0.833 0.833 CB 0.668 Z: 6 3.784 1.473 0.427 0.567 0.600 0.600 O 1.257 6 residues pruned to eliminate duplicates Z: 9 11.101 1.788 0.266 0.833 1.000 0.750 CB 1.301 9 residues pruned to eliminate duplicates Z: 6 5.956 1.480 1.266 0.599 0.800 0.600 CB 0.904 Z: 7 3.959 1.328 0.206 0.677 1.000 0.667 C 0.857 Z: 6 3.009 1.601 0.118 0.382 0.800 0.600 N 1.066 Z: 9 10.866 1.809 0.277 0.757 1.000 0.875 CA 1.323 9 residues pruned to eliminate duplicates Z: 8 3.302 1.511 0.368 0.220 0.714 0.286 CB 1.173 Z: 6 3.661 1.251 0.665 0.793 1.000 0.800 CB 0.608 Z: 8 2.176 1.479 -0.048 0.187 1.000 0.429 N 0.851 Z: 9 6.573 1.553 0.374 0.552 1.000 0.875 N 1.036 Z: 8 5.516 1.645 0.089 0.540 1.000 0.714 CB 1.120 8 residues pruned to eliminate duplicates 8 1.549 1.334 0.217 0.203 0.571 0.429 CB 0.899 ? Z: 14 16.625 1.871 0.834 0.776 1.000 0.769 CB 1.054 14 residues pruned to eliminate duplicates Z: 11 3.925 1.398 0.380 0.489 0.900 0.400 CB 0.723 Z: 9 7.233 1.683 0.221 0.474 1.000 0.625 O 1.279 Z: 8 5.125 1.497 0.386 0.506 1.000 0.714 CB 0.927 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 9.154 1.900 0.198 0.618 0.900 0.600 CB 1.264 11 residues pruned to eliminate duplicates Z: 13 8.913 1.735 0.367 0.504 0.917 0.667 CB 1.179 10 residues pruned to eliminate duplicates Z: 7 3.933 1.618 0.669 0.264 0.667 0.500 CA 1.167 7 residues pruned to eliminate duplicates Z: 14 9.116 1.825 0.564 0.337 0.692 0.615 CB 1.529 14 residues pruned to eliminate duplicates Z: 8 4.311 1.774 0.363 0.183 0.714 0.429 N 1.381 8 residues pruned to eliminate duplicates Z: 10 7.147 1.984 0.154 0.246 0.889 0.444 CB 1.569 10 residues pruned to eliminate duplicates Z: 11 9.663 1.941 0.515 0.300 0.800 0.500 N 1.624 11 residues pruned to eliminate duplicates Z: 11 6.879 1.936 0.286 0.208 0.800 0.600 CB 1.542 11 residues pruned to eliminate duplicates Z: 15 11.802 1.797 0.499 0.484 0.857 0.714 CA 1.388 18 residues pruned to eliminate duplicates Z: 7 5.265 1.598 0.485 0.496 1.000 0.500 N 0.910 6 residues pruned to eliminate duplicates Z: 6 5.583 1.576 0.424 0.404 1.000 0.800 CA 1.230 Z: 6 5.834 1.575 0.387 0.519 1.000 0.400 O 1.172 Z: 7 7.390 1.854 0.357 0.521 0.833 0.667 CB 1.409 6 residues pruned to eliminate duplicates Z: 8 9.908 1.699 0.341 0.695 1.000 0.571 CB 1.376 7 residues pruned to eliminate duplicates Z: 7 11.877 1.859 0.468 0.652 1.000 0.667 CA 1.543 7 residues pruned to eliminate duplicates 6 1.574 1.555 -0.251 0.435 1.000 0.600 CB 0.646 ? Z: 7 4.276 1.624 0.004 0.328 1.000 0.333 CB 1.293 7 residues pruned to eliminate duplicates 6 1.366 1.266 0.207 0.197 0.800 0.200 CB 0.718 ? Z: 6 3.698 1.415 0.672 0.336 1.000 0.600 CA 0.836 Z: 7 9.994 1.596 1.009 0.545 1.000 0.833 CA 1.218 Z: 6 2.641 1.675 0.198 0.179 0.800 0.600 CA 1.084 6 residues pruned to eliminate duplicates Z: 22 20.408 2.065 0.488 0.568 0.952 0.667 CB 1.425 22 residues pruned to eliminate duplicates Z: 24 22.986 2.044 0.526 0.585 0.957 0.696 CA 1.480 24 residues pruned to eliminate duplicates Z: 35 24.938 1.929 0.555 0.477 1.000 0.529 CA 1.459 35 residues pruned to eliminate duplicates Z: 31 27.607 2.023 0.590 0.577 1.000 0.633 CA 1.454 31 residues pruned to eliminate duplicates Z: 12 16.101 1.999 0.664 0.621 1.000 0.818 CA 1.302 12 residues pruned to eliminate duplicates Z: 21 19.629 2.117 0.531 0.540 0.950 0.750 CB 1.370 21 residues pruned to eliminate duplicates Z: 22 21.111 2.096 0.522 0.539 1.000 0.667 CB 1.390 22 residues pruned to eliminate duplicates Z: 25 17.898 1.978 0.521 0.498 0.875 0.583 CB 1.391 25 residues pruned to eliminate duplicates Z: 23 21.936 2.068 0.585 0.531 1.000 0.727 CB 1.383 23 residues pruned to eliminate duplicates Z: 21 22.898 2.129 0.668 0.528 1.000 0.600 CB 1.402 21 residues pruned to eliminate duplicates Z: 25 19.356 1.998 0.532 0.502 0.958 0.667 CB 1.344 25 residues pruned to eliminate duplicates Z: 23 19.913 2.020 0.400 0.551 1.000 0.636 CA 1.430 23 residues pruned to eliminate duplicates Z: 20 20.831 2.145 0.525 0.532 1.000 0.684 CB 1.416 20 residues pruned to eliminate duplicates Z: 37 25.056 1.922 0.669 0.494 0.889 0.667 CB 1.473 37 residues pruned to eliminate duplicates Z: 22 22.551 2.125 0.560 0.587 0.952 0.810 CB 1.433 22 residues pruned to eliminate duplicates Z: 32 27.399 2.008 0.559 0.593 0.968 0.774 CB 1.486 32 residues pruned to eliminate duplicates Z: 14 19.398 1.929 0.757 0.666 1.000 0.615 CA 1.361 10 residues pruned to eliminate duplicates Z: 12 13.872 1.923 0.564 0.698 1.000 0.364 CA 1.161 12 residues pruned to eliminate duplicates Z: 20 18.842 1.925 0.810 0.569 0.947 0.579 CA 1.225 14 residues pruned to eliminate duplicates Z: 11 18.581 2.107 0.581 0.725 0.900 0.500 CA 1.600 11 residues pruned to eliminate duplicates Z: 18 17.503 1.933 0.788 0.493 0.941 0.353 CA 1.314 19 residues pruned to eliminate duplicates Z: 11 18.481 1.929 0.785 0.831 0.900 0.400 CA 1.417 11 residues pruned to eliminate duplicates Z: 14 14.322 2.020 0.845 0.671 0.846 0.231 CA 1.076 14 residues pruned to eliminate duplicates Z: 18 19.775 2.035 0.696 0.517 0.941 0.235 CA 1.452 18 residues pruned to eliminate duplicates Z: 16 20.317 2.126 0.780 0.544 1.000 0.267 CA 1.328 17 residues pruned to eliminate duplicates Z: 10 19.323 2.102 0.994 0.848 1.000 0.667 CA 1.140 10 residues pruned to eliminate duplicates Z: 21 17.442 1.897 0.736 0.524 0.900 0.250 CA 1.285 21 residues pruned to eliminate duplicates Z: 19 17.179 1.938 0.826 0.560 0.889 0.444 CA 1.214 19 residues pruned to eliminate duplicates Z: 17 12.211 1.927 0.487 0.491 0.938 0.312 CA 1.146 17 residues pruned to eliminate duplicates Z: 21 16.266 1.926 0.647 0.482 0.950 0.400 CB 1.229 21 residues pruned to eliminate duplicates Z: 20 19.002 1.977 0.271 0.638 0.947 0.684 CA 1.609 20 residues pruned to eliminate duplicates Z: 20 16.736 1.936 0.246 0.584 0.947 0.737 CA 1.550 20 residues pruned to eliminate duplicates Z: 33 21.416 1.870 0.443 0.547 0.906 0.469 CA 1.478 33 residues pruned to eliminate duplicates Z: 20 16.992 1.926 0.205 0.636 0.947 0.632 CA 1.560 20 residues pruned to eliminate duplicates Z: 13 7.277 1.907 0.062 0.404 0.917 0.500 N 1.252 13 residues pruned to eliminate duplicates Z: 16 14.032 1.979 0.030 0.654 1.000 0.667 CA 1.540 16 residues pruned to eliminate duplicates Z: 18 20.903 2.089 0.185 0.704 1.000 0.706 CA 1.702 18 residues pruned to eliminate duplicates Z: 18 18.143 2.082 0.045 0.691 1.000 0.765 CA 1.699 18 residues pruned to eliminate duplicates Z: 18 18.716 2.066 0.166 0.652 1.000 0.824 N 1.636 18 residues pruned to eliminate duplicates Z: 18 15.673 2.040 0.162 0.580 0.941 0.588 CA 1.578 18 residues pruned to eliminate duplicates Z: 20 18.517 1.976 0.335 0.646 0.895 0.684 CA 1.570 20 residues pruned to eliminate duplicates Z: 19 16.191 2.017 0.183 0.565 0.944 0.667 CA 1.590 19 residues pruned to eliminate duplicates Z: 12 12.244 1.867 0.234 0.641 0.909 0.727 CA 1.545 12 residues pruned to eliminate duplicates Z: 16 16.551 2.082 0.155 0.595 1.000 0.800 CA 1.622 16 residues pruned to eliminate duplicates Z: 29 24.604 2.030 0.517 0.598 0.964 0.679 CA 1.427 29 residues pruned to eliminate duplicates Z: 22 12.366 1.903 0.116 0.500 0.952 0.667 CB 1.334 22 residues pruned to eliminate duplicates Z: 16 14.595 1.931 0.469 0.694 0.933 0.733 CA 1.192 16 residues pruned to eliminate duplicates Z: 34 23.823 1.980 0.398 0.588 0.970 0.697 CA 1.420 34 residues pruned to eliminate duplicates Z: 33 24.048 1.988 0.391 0.586 0.969 0.625 CA 1.461 33 residues pruned to eliminate duplicates Z: 32 23.626 1.996 0.306 0.591 1.000 0.774 CB 1.492 32 residues pruned to eliminate duplicates Z: 31 28.649 2.113 0.500 0.668 0.933 0.733 CA 1.514 38 residues pruned to eliminate duplicates Z: 10 23.091 2.204 1.003 0.887 1.000 1.000 CA 1.258 10 residues pruned to eliminate duplicates Z: 15 20.209 1.973 0.649 0.667 1.000 0.571 CA 1.423 15 residues pruned to eliminate duplicates Z: 18 17.699 1.879 0.728 0.629 0.882 0.647 CB 1.327 18 residues pruned to eliminate duplicates Z: 31 24.607 2.023 0.370 0.597 0.967 0.767 CB 1.529 31 residues pruned to eliminate duplicates Z: 32 24.030 2.010 0.342 0.608 0.935 0.613 CB 1.543 32 residues pruned to eliminate duplicates Z: 15 19.546 2.022 0.709 0.671 0.929 0.571 CA 1.390 15 residues pruned to eliminate duplicates Z: 32 26.370 2.030 0.540 0.589 0.903 0.677 CB 1.540 32 residues pruned to eliminate duplicates Z: 34 27.657 2.009 0.510 0.598 0.939 0.727 CB 1.539 34 residues pruned to eliminate duplicates Z: 35 24.546 1.958 0.445 0.580 0.882 0.647 CB 1.561 35 residues pruned to eliminate duplicates Z: 33 29.773 2.059 0.676 0.628 0.906 0.594 CA 1.492 33 residues pruned to eliminate duplicates Z: 48 31.852 2.089 0.419 0.614 0.915 0.702 CA 1.537 48 residues pruned to eliminate duplicates Z: 20 21.386 2.041 0.629 0.592 0.947 0.632 CA 1.427 20 residues pruned to eliminate duplicates Z: 19 19.599 2.061 0.391 0.581 0.944 0.667 CA 1.578 19 residues pruned to eliminate duplicates Z: 16 25.104 2.238 0.591 0.700 0.933 0.933 CA 1.626 16 residues pruned to eliminate duplicates Z: 17 22.306 2.187 0.613 0.597 0.875 0.688 CA 1.647 17 residues pruned to eliminate duplicates Z: 20 24.106 2.049 0.677 0.621 1.000 0.632 CA 1.436 20 residues pruned to eliminate duplicates Z: 19 26.458 2.087 0.717 0.641 1.000 0.722 CA 1.525 19 residues pruned to eliminate duplicates Z: 23 22.323 1.968 0.502 0.618 0.955 0.682 CA 1.509 23 residues pruned to eliminate duplicates Z: 16 27.350 2.263 0.481 0.788 1.000 0.800 CA 1.636 16 residues pruned to eliminate duplicates Z: 17 33.027 2.234 0.906 0.692 1.000 0.625 CA 1.627 17 residues pruned to eliminate duplicates Z: 18 28.065 2.177 0.789 0.713 0.941 0.588 CA 1.531 18 residues pruned to eliminate duplicates Z: 14 27.124 1.995 0.976 0.833 1.000 0.692 CA 1.432 14 residues pruned to eliminate duplicates Z: 17 33.366 2.219 0.859 0.775 1.000 0.625 CA 1.586 17 residues pruned to eliminate duplicates Z: 13 24.399 2.138 0.749 0.868 0.917 0.667 CA 1.501 13 residues pruned to eliminate duplicates Z: 17 32.051 2.174 0.976 0.711 0.938 0.500 CA 1.643 17 residues pruned to eliminate duplicates Z: 13 25.726 2.140 0.773 0.868 0.917 0.583 CA 1.561 13 residues pruned to eliminate duplicates Z: 9 13.017 1.946 0.459 0.659 1.000 0.750 CA 1.399 9 residues pruned to eliminate duplicates Z: 12 12.191 1.979 0.331 0.580 0.909 0.455 CA 1.422 11 residues pruned to eliminate duplicates Z: 10 16.570 1.931 0.583 0.871 1.000 0.556 CA 1.317 10 residues pruned to eliminate duplicates Z: 11 14.070 1.976 0.299 0.784 0.900 0.600 CB 1.500 11 residues pruned to eliminate duplicates Z: 11 15.469 1.997 0.546 0.749 1.000 0.600 CA 1.268 11 residues pruned to eliminate duplicates Z: 13 11.750 1.803 0.454 0.718 0.833 0.667 CB 1.275 12 residues pruned to eliminate duplicates Z: 10 15.969 1.972 0.727 0.771 0.889 0.778 CA 1.383 10 residues pruned to eliminate duplicates Z: 10 15.083 1.985 0.558 0.809 1.000 0.778 CB 1.242 10 residues pruned to eliminate duplicates Z: 11 18.097 2.019 0.597 0.773 1.000 0.800 CB 1.394 13 residues pruned to eliminate duplicates Z: 14 30.419 2.072 0.760 0.872 1.000 0.769 N 1.687 14 residues pruned to eliminate duplicates Z: 17 23.544 2.078 0.620 0.694 1.000 0.562 CB 1.464 17 residues pruned to eliminate duplicates Z: 13 26.431 2.144 0.590 0.838 1.000 0.500 CB 1.673 13 residues pruned to eliminate duplicates Z: 14 24.446 2.103 0.686 0.770 0.923 0.385 CB 1.631 14 residues pruned to eliminate duplicates Z: 14 26.238 2.112 0.612 0.829 0.923 0.538 CB 1.744 14 residues pruned to eliminate duplicates Z: 13 26.696 2.093 0.578 0.887 1.000 0.500 CB 1.682 13 residues pruned to eliminate duplicates Z: 19 28.092 2.064 0.760 0.684 0.944 0.611 CB 1.631 41 residues pruned to eliminate duplicates Z: 14 24.460 2.016 0.713 0.877 0.923 0.538 N 1.545 Z: 14 28.238 2.051 0.692 0.882 1.000 0.846 N 1.633 14 residues pruned to eliminate duplicates Z: 17 24.231 1.847 0.678 0.872 1.000 0.812 CB 1.424 16 residues pruned to eliminate duplicates Z: 13 31.790 2.141 0.813 0.881 1.000 0.500 N 1.712 13 residues pruned to eliminate duplicates Z: 18 24.495 2.077 0.511 0.693 1.000 0.706 CB 1.588 15 residues pruned to eliminate duplicates Z: 16 26.565 1.959 0.858 0.858 0.933 0.667 CB 1.487 16 residues pruned to eliminate duplicates Z: 18 30.761 2.119 0.741 0.757 1.000 0.765 CB 1.609 36 residues pruned to eliminate duplicates Z: 18 30.735 2.116 0.662 0.766 1.000 0.765 CB 1.675 18 residues pruned to eliminate duplicates Z: 19 22.149 1.992 0.574 0.694 0.889 0.389 CB 1.569 Z: 6 3.681 1.405 1.056 0.417 0.800 0.600 CB 0.776 6 residues pruned to eliminate duplicates Z: 31 33.987 2.168 0.791 0.658 0.967 0.500 CB 1.427 31 residues pruned to eliminate duplicates Z: 27 37.582 2.286 0.858 0.774 1.000 0.808 CB 1.363 28 residues pruned to eliminate duplicates Z: 6 4.108 1.854 0.029 0.425 0.800 0.800 CA 1.301 6 residues pruned to eliminate duplicates Z: 28 35.302 2.277 0.660 0.679 1.000 0.593 CB 1.524 28 residues pruned to eliminate duplicates Z: 28 35.810 2.247 0.773 0.704 1.000 0.667 CB 1.437 28 residues pruned to eliminate duplicates Z: 28 31.361 2.231 0.728 0.688 0.963 0.630 CB 1.369 28 residues pruned to eliminate duplicates Z: 19 29.541 2.218 0.686 0.772 1.000 0.667 CA 1.464 19 residues pruned to eliminate duplicates Z: 31 29.967 2.179 0.631 0.667 0.967 0.600 CB 1.364 27 residues pruned to eliminate duplicates Z: 17 32.673 2.213 0.962 0.879 1.000 0.625 CB 1.364 17 residues pruned to eliminate duplicates Z: 27 33.859 2.296 0.751 0.703 0.962 0.654 CB 1.428 27 residues pruned to eliminate duplicates Z: 30 25.887 2.183 0.626 0.574 0.931 0.483 CB 1.355 30 residues pruned to eliminate duplicates Z: 29 34.293 2.233 0.841 0.668 0.964 0.536 CB 1.400 29 residues pruned to eliminate duplicates Z: 27 28.989 2.193 0.850 0.692 0.846 0.615 CB 1.389 27 residues pruned to eliminate duplicates Z: 27 35.873 2.284 0.755 0.711 1.000 0.692 CB 1.449 27 residues pruned to eliminate duplicates Z: 27 37.802 2.291 0.848 0.730 1.000 0.654 CB 1.424 31 residues pruned to eliminate duplicates Z: 17 34.710 2.215 1.148 0.876 0.938 0.562 CB 1.414 17 residues pruned to eliminate duplicates Z: 27 35.691 2.295 0.766 0.711 1.000 0.538 CB 1.427 27 residues pruned to eliminate duplicates Z: 27 34.659 2.274 0.841 0.691 0.962 0.577 CB 1.418 27 residues pruned to eliminate duplicates Z: 28 34.878 2.237 0.852 0.706 1.000 0.519 CB 1.344 28 residues pruned to eliminate duplicates Z: 17 37.847 2.222 1.096 0.900 1.000 0.688 CB 1.451 17 residues pruned to eliminate duplicates Z: 7 7.372 1.855 0.358 0.352 1.000 0.333 CB 1.402 Z: 9 16.595 2.016 1.026 0.876 0.750 0.250 CA 1.392 9 residues pruned to eliminate duplicates Z: 9 14.500 2.070 0.903 0.536 1.000 0.250 CA 1.256 9 residues pruned to eliminate duplicates Z: 9 7.514 1.957 0.554 0.529 0.750 0.250 CA 1.132 9 residues pruned to eliminate duplicates Z: 8 13.854 1.914 0.757 0.649 1.000 0.429 CB 1.355 8 residues pruned to eliminate duplicates Z: 22 12.911 1.882 0.465 0.499 0.810 0.476 N 1.263 22 residues pruned to eliminate duplicates Z: 13 14.868 2.016 0.363 0.610 1.000 0.917 CB 1.408 13 residues pruned to eliminate duplicates Z: 11 10.825 2.083 0.226 0.534 0.900 0.700 CB 1.440 11 residues pruned to eliminate duplicates Z: 20 18.649 1.904 0.634 0.548 0.947 0.789 CB 1.385 20 residues pruned to eliminate duplicates Z: 8 16.890 1.993 0.550 0.788 1.000 0.857 N 1.605 8 residues pruned to eliminate duplicates Z: 30 18.809 1.874 0.484 0.494 0.897 0.621 CB 1.409 30 residues pruned to eliminate duplicates Z: 19 14.312 1.931 0.483 0.511 0.833 0.667 CB 1.399 19 residues pruned to eliminate duplicates Z: 19 13.488 1.938 0.417 0.518 0.833 0.611 CB 1.365 19 residues pruned to eliminate duplicates Z: 19 16.020 1.934 0.376 0.506 1.000 0.611 CB 1.410 19 residues pruned to eliminate duplicates Z: 19 14.635 1.974 0.383 0.511 0.889 0.611 CB 1.406 19 residues pruned to eliminate duplicates Z: 21 13.527 1.890 0.389 0.480 0.900 0.600 CB 1.307 21 residues pruned to eliminate duplicates Z: 16 13.795 1.903 0.514 0.529 0.867 0.600 CB 1.387 16 residues pruned to eliminate duplicates Z: 32 26.036 2.061 0.598 0.541 0.871 0.742 CB 1.567 32 residues pruned to eliminate duplicates Z: 18 15.123 1.950 0.542 0.541 0.941 0.706 CB 1.245 18 residues pruned to eliminate duplicates Z: 17 16.499 2.022 0.515 0.523 0.875 0.750 CB 1.505 17 residues pruned to eliminate duplicates Z: 38 23.155 1.945 0.583 0.534 0.811 0.676 CB 1.476 67 residues pruned to eliminate duplicates Z: 34 20.060 1.921 0.562 0.464 0.848 0.667 CB 1.423 34 residues pruned to eliminate duplicates Z: 25 22.304 1.907 0.763 0.571 0.833 0.625 CB 1.517 25 residues pruned to eliminate duplicates Z: 19 16.755 2.001 0.420 0.541 0.889 0.611 CB 1.503 19 residues pruned to eliminate duplicates Z: 21 21.322 2.042 0.754 0.617 0.800 0.700 CB 1.490 21 residues pruned to eliminate duplicates Z: 25 22.248 2.049 0.633 0.553 0.833 0.667 CB 1.548 25 residues pruned to eliminate duplicates Z: 29 20.986 1.978 0.616 0.468 0.929 0.536 CB 1.381 29 residues pruned to eliminate duplicates Z: 24 23.022 2.083 0.618 0.621 0.870 0.652 CB 1.461 24 residues pruned to eliminate duplicates Z: 22 24.148 2.076 0.674 0.628 0.857 0.714 CB 1.569 22 residues pruned to eliminate duplicates Z: 26 23.165 2.055 0.564 0.517 0.920 0.520 CB 1.541 26 residues pruned to eliminate duplicates Z: 23 22.653 2.049 0.711 0.629 0.864 0.636 CB 1.414 23 residues pruned to eliminate duplicates Z: 18 33.815 2.208 0.805 0.791 0.941 0.824 CB 1.694 18 residues pruned to eliminate duplicates Z: 27 22.707 2.006 0.572 0.551 0.923 0.654 CB 1.455 27 residues pruned to eliminate duplicates Z: 20 27.392 2.122 0.545 0.750 0.947 0.632 CB 1.618 20 residues pruned to eliminate duplicates Z: 24 26.361 2.068 0.706 0.620 0.913 0.696 CB 1.523 24 residues pruned to eliminate duplicates Z: 21 28.647 2.077 0.691 0.675 1.000 0.600 CB 1.551 21 residues pruned to eliminate duplicates Z: 23 15.588 1.891 0.584 0.497 0.773 0.500 CB 1.440 23 residues pruned to eliminate duplicates Z: 6 6.175 1.773 0.673 0.421 0.800 0.800 CA 1.264 6 residues pruned to eliminate duplicates Z: 7 8.971 2.181 0.453 0.487 0.667 0.667 CA 1.756 7 residues pruned to eliminate duplicates Z: 11 15.439 1.912 0.714 0.604 1.000 0.700 CB 1.350 11 residues pruned to eliminate duplicates Z: 22 13.886 1.855 0.497 0.474 0.952 0.619 CB 1.177 25 residues pruned to eliminate duplicates 6 1.367 1.203 0.045 0.381 0.800 0.400 CB 0.690 ? 303 residues left after pruning, divided into chains as follows: A: 21 B: 7 C: 12 D: 6 E: 10 F: 7 G: 12 H: 11 I: 8 J: 49 K: 11 L: 36 M: 14 N: 48 O: 6 P: 26 Q: 19 CC for partial structure against native data = 26.58 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.468, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.533, Connect. = 0.700 for dens.mod. cycle 2 = 0.300, Contrast = 0.599, Connect. = 0.734 for dens.mod. cycle 3 = 0.300, Contrast = 0.595, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.594, Connect. = 0.738 for dens.mod. cycle 5 = 0.300, Contrast = 0.593, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.593, Connect. = 0.742 for dens.mod. cycle 7 = 0.300, Contrast = 0.593, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.592, Connect. = 0.746 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) 2428 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 491 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 28.377 2.355 0.719 0.902 0.857 0.714 CB 1.559 B: 17 25.001 2.115 0.723 0.916 0.875 0.750 CB 1.384 16 residues pruned to eliminate duplicates C: 17 31.093 2.140 0.771 0.874 1.000 0.688 CA 1.492 16 residues pruned to eliminate duplicates D: 16 24.764 2.203 0.817 0.846 0.867 0.600 CB 1.370 17 residues pruned to eliminate duplicates E: 12 19.211 2.031 0.518 0.848 0.909 0.636 CA 1.533 F: 12 19.946 2.148 0.268 0.871 1.000 0.818 CA 1.610 12 residues pruned to eliminate duplicates G: 8 17.595 1.961 0.744 0.801 1.000 0.857 CA 1.496 H: 15 33.421 2.244 0.912 0.939 1.000 0.714 CB 1.446 16 residues pruned to eliminate duplicates I: 11 19.913 2.218 0.493 0.781 1.000 0.800 CB 1.485 J: 27 20.343 2.010 0.474 0.533 0.885 0.615 CB 1.474 14 residues pruned to eliminate duplicates K: 15 27.970 2.264 0.770 0.916 1.000 0.571 CB 1.318 15 residues pruned to eliminate duplicates L: 13 26.780 2.079 0.579 0.888 1.000 0.583 N 1.697 M: 16 22.061 2.177 0.510 0.897 0.867 0.800 CB 1.432 16 residues pruned to eliminate duplicates N: 11 15.447 2.040 0.505 0.772 1.000 0.800 CA 1.251 11 residues pruned to eliminate duplicates O: 26 20.364 2.062 0.522 0.578 0.800 0.640 CB 1.505 25 residues pruned to eliminate duplicates P: 7 2.933 1.582 0.393 0.300 0.667 0.500 C 1.019 Q: 26 23.342 2.042 0.475 0.572 0.920 0.680 CB 1.571 25 residues pruned to eliminate duplicates R: 11 21.507 2.147 0.770 0.781 1.000 0.900 CB 1.396 11 residues pruned to eliminate duplicates S: 10 22.756 2.218 0.587 0.857 1.000 1.000 CA 1.587 11 residues pruned to eliminate duplicates T: 14 23.974 2.003 0.527 0.882 1.000 0.692 N 1.574 13 residues pruned to eliminate duplicates U: 14 24.140 2.069 0.391 0.885 1.000 0.769 CA 1.680 14 residues pruned to eliminate duplicates V: 13 23.565 2.106 0.544 0.876 1.000 0.833 CA 1.520 W: 11 20.153 1.854 0.763 0.912 1.000 0.900 CB 1.381 X: 13 18.463 2.067 0.319 0.903 1.000 0.917 CA 1.394 13 residues pruned to eliminate duplicates Y: 12 22.720 2.177 0.590 0.873 0.909 0.909 CA 1.586 12 residues pruned to eliminate duplicates Z: 17 17.233 1.987 0.678 0.572 0.875 0.562 CB 1.378 Z: 25 20.619 2.050 0.403 0.604 0.875 0.583 CB 1.515 25 residues pruned to eliminate duplicates Z: 7 9.953 1.988 0.773 0.782 0.667 0.500 CA 1.349 7 residues pruned to eliminate duplicates Z: 11 18.083 2.118 0.209 0.876 1.000 0.800 CA 1.623 11 residues pruned to eliminate duplicates Z: 7 5.188 1.725 0.658 0.383 0.833 0.333 CB 1.007 Z: 18 13.633 1.977 0.690 0.414 0.824 0.471 CB 1.315 18 residues pruned to eliminate duplicates Z: 13 23.658 2.147 0.273 0.894 1.000 0.917 CA 1.792 13 residues pruned to eliminate duplicates Z: 13 19.304 2.039 0.290 0.887 1.000 0.833 CA 1.527 13 residues pruned to eliminate duplicates Z: 17 34.040 2.174 0.948 0.894 1.000 0.688 CB 1.443 15 residues pruned to eliminate duplicates Z: 11 7.280 1.800 0.540 0.523 0.600 0.600 CB 1.353 Z: 10 13.530 1.856 0.362 0.895 1.000 0.778 CB 1.279 10 residues pruned to eliminate duplicates Z: 10 17.255 2.101 0.543 0.871 0.889 0.778 CA 1.455 Z: 10 17.048 2.211 0.735 0.781 0.889 0.667 CB 1.301 10 residues pruned to eliminate duplicates Z: 11 19.682 2.046 0.834 0.874 1.000 0.900 CA 1.207 Z: 8 5.088 1.542 0.308 0.579 0.714 0.714 CB 1.237 Z: 9 9.176 1.910 0.550 0.682 0.875 0.750 CB 1.059 Z: 16 15.423 1.921 0.496 0.483 0.867 0.533 CB 1.626 16 residues pruned to eliminate duplicates Z: 13 25.289 2.099 0.715 0.823 1.000 0.750 CA 1.534 13 residues pruned to eliminate duplicates Z: 13 29.048 2.073 0.686 0.883 1.000 0.667 N 1.735 13 residues pruned to eliminate duplicates Z: 16 29.099 2.173 0.911 0.899 0.867 0.467 CB 1.493 16 residues pruned to eliminate duplicates Z: 6 6.406 1.681 0.377 0.474 1.000 0.600 CB 1.271 Z: 7 6.361 1.758 0.103 0.491 1.000 0.500 CA 1.352 Z: 14 27.303 2.079 0.521 0.904 1.000 0.538 N 1.706 14 residues pruned to eliminate duplicates Z: 9 14.955 2.138 0.420 0.842 0.875 0.625 CA 1.483 9 residues pruned to eliminate duplicates Z: 13 27.357 2.148 0.706 0.854 1.000 0.500 CB 1.592 13 residues pruned to eliminate duplicates Z: 12 19.381 1.896 0.929 0.806 1.000 0.727 CA 1.223 12 residues pruned to eliminate duplicates Z: 15 21.462 2.019 0.744 0.827 1.000 0.714 CB 1.228 11 residues pruned to eliminate duplicates Z: 7 5.458 1.789 0.064 0.631 1.000 0.667 CB 1.035 Z: 6 5.796 1.975 -0.073 0.796 1.000 0.800 CB 1.092 Z: 10 18.923 2.104 0.473 0.846 1.000 0.889 CB 1.512 Z: 25 21.678 2.060 0.359 0.531 0.917 0.625 CB 1.673 25 residues pruned to eliminate duplicates Z: 7 4.726 1.742 -0.085 0.717 1.000 0.500 CB 0.995 7 residues pruned to eliminate duplicates Z: 27 36.115 2.257 0.780 0.729 0.962 0.731 CB 1.492 16 residues pruned to eliminate duplicates Z: 9 10.525 1.813 0.255 0.805 1.000 0.875 CB 1.254 Z: 6 2.700 1.514 0.293 0.414 0.600 0.400 CB 1.124 Z: 8 10.719 1.832 0.331 0.799 1.000 0.714 CB 1.280 8 residues pruned to eliminate duplicates Z: 10 14.760 2.032 0.432 0.802 0.889 0.667 CB 1.462 10 residues pruned to eliminate duplicates Z: 6 4.485 1.745 -0.126 0.781 1.000 0.800 CB 1.026 5 residues pruned to eliminate duplicates Z: 17 24.958 2.115 0.548 0.712 0.938 0.812 CA 1.677 17 residues pruned to eliminate duplicates Z: 11 4.660 1.594 0.116 0.433 0.900 0.700 CB 0.986 9 residues pruned to eliminate duplicates Z: 23 13.768 1.860 0.541 0.456 0.818 0.591 CB 1.308 18 residues pruned to eliminate duplicates Z: 17 11.657 1.853 0.400 0.524 0.938 0.688 CB 1.171 7 residues pruned to eliminate duplicates Z: 12 28.849 2.251 0.489 0.929 1.000 0.818 N 1.816 12 residues pruned to eliminate duplicates Z: 9 17.921 2.211 0.502 0.855 1.000 0.750 CA 1.408 8 residues pruned to eliminate duplicates Z: 10 17.198 2.040 0.411 0.816 1.000 0.778 CA 1.514 11 residues pruned to eliminate duplicates Z: 13 18.073 2.057 0.604 0.893 1.000 0.583 CB 1.136 13 residues pruned to eliminate duplicates Z: 12 18.985 2.082 0.373 0.897 0.909 0.818 CB 1.576 12 residues pruned to eliminate duplicates Z: 12 5.828 1.525 0.501 0.377 0.818 0.636 CA 1.070 Z: 11 14.353 1.717 0.595 0.897 0.900 0.800 CA 1.318 10 residues pruned to eliminate duplicates Z: 11 16.395 2.001 0.672 0.908 1.000 0.900 CA 1.100 11 residues pruned to eliminate duplicates Z: 20 14.826 1.940 0.041 0.694 0.947 0.842 N 1.489 12 residues pruned to eliminate duplicates Z: 10 12.400 1.995 0.371 0.717 0.889 0.333 CB 1.397 10 residues pruned to eliminate duplicates Z: 16 41.380 2.197 1.144 0.939 1.000 0.800 CA 1.577 17 residues pruned to eliminate duplicates Z: 16 35.277 2.242 1.024 0.917 0.933 0.467 CB 1.518 16 residues pruned to eliminate duplicates Z: 14 23.706 2.021 0.445 0.883 1.000 0.846 CA 1.627 14 residues pruned to eliminate duplicates Z: 6 6.195 1.607 0.379 0.601 0.800 0.800 O 1.419 Z: 12 16.748 2.097 0.502 0.636 0.909 0.545 CB 1.553 12 residues pruned to eliminate duplicates Z: 11 7.799 1.745 0.314 0.547 0.900 0.800 CB 1.142 Z: 13 28.071 2.132 0.851 0.871 1.000 0.833 CA 1.497 13 residues pruned to eliminate duplicates Z: 10 21.865 2.243 0.802 0.886 1.000 0.667 CA 1.301 11 residues pruned to eliminate duplicates Z: 8 4.810 1.571 0.509 0.565 0.714 0.571 N 1.008 Z: 26 18.079 1.981 0.419 0.516 0.880 0.480 CB 1.439 26 residues pruned to eliminate duplicates Z: 13 9.674 1.780 0.404 0.541 0.833 0.583 CB 1.287 Z: 12 14.864 2.073 0.470 0.871 0.818 0.455 CB 1.312 12 residues pruned to eliminate duplicates Z: 10 5.364 1.752 0.226 0.387 1.000 0.889 CB 0.939 10 residues pruned to eliminate duplicates Z: 6 7.799 1.623 0.933 0.560 0.800 0.400 CA 1.311 Z: 12 10.057 1.872 0.379 0.539 1.000 0.818 CB 1.131 12 residues pruned to eliminate duplicates Z: 9 20.564 2.151 0.826 0.836 1.000 0.750 CA 1.385 10 residues pruned to eliminate duplicates Z: 6 4.545 1.664 0.562 0.456 0.800 0.800 CB 1.023 Z: 6 3.896 1.791 0.175 0.292 0.800 0.600 CB 1.308 6 residues pruned to eliminate duplicates Z: 7 5.999 1.994 -0.050 0.722 1.000 0.667 CB 1.059 7 residues pruned to eliminate duplicates Z: 7 6.763 1.745 0.224 0.727 1.000 0.667 CB 1.054 6 residues pruned to eliminate duplicates Z: 19 18.673 1.966 0.527 0.691 0.833 0.778 CA 1.477 19 residues pruned to eliminate duplicates Z: 14 23.435 1.957 0.703 0.863 1.000 0.692 CB 1.431 14 residues pruned to eliminate duplicates Z: 9 10.932 1.818 0.169 0.849 1.000 0.875 CA 1.348 Z: 15 32.237 2.278 1.011 0.899 0.929 0.643 CB 1.448 15 residues pruned to eliminate duplicates Z: 8 3.797 1.542 0.339 0.369 0.857 0.429 CB 0.933 7 residues pruned to eliminate duplicates Z: 7 15.881 2.316 0.537 0.901 1.000 1.000 CA 1.301 7 residues pruned to eliminate duplicates Z: 14 11.049 1.728 0.478 0.533 0.923 0.692 CB 1.258 11 residues pruned to eliminate duplicates Z: 19 18.234 1.859 0.850 0.624 0.833 0.556 CA 1.334 11 residues pruned to eliminate duplicates Z: 12 20.086 2.167 0.584 0.839 0.818 0.364 CB 1.611 12 residues pruned to eliminate duplicates Z: 36 17.644 1.793 0.460 0.499 0.914 0.543 CB 1.247 Z: 11 18.308 1.951 0.693 0.810 1.000 1.000 CA 1.338 10 residues pruned to eliminate duplicates Z: 12 6.024 1.739 0.264 0.429 0.727 0.545 CB 1.223 12 residues pruned to eliminate duplicates Z: 6 4.351 1.748 0.301 0.489 0.800 0.800 CB 1.082 Z: 16 30.958 2.205 0.966 0.901 0.867 0.600 CB 1.518 16 residues pruned to eliminate duplicates Z: 12 15.990 1.981 0.538 0.801 1.000 0.909 CB 1.216 12 residues pruned to eliminate duplicates Z: 10 11.714 1.997 0.321 0.757 1.000 0.667 CB 1.178 10 residues pruned to eliminate duplicates Z: 12 17.814 1.985 0.698 0.846 1.000 0.727 CA 1.184 12 residues pruned to eliminate duplicates Z: 12 7.116 1.801 0.530 0.420 0.818 0.636 CB 1.035 12 residues pruned to eliminate duplicates Z: 14 29.106 2.046 0.814 0.853 1.000 0.385 CB 1.608 14 residues pruned to eliminate duplicates Z: 11 6.459 1.906 0.268 0.352 0.800 0.700 CB 1.239 11 residues pruned to eliminate duplicates Z: 7 6.613 1.719 0.274 0.432 1.000 0.333 CA 1.322 Z: 13 22.023 2.097 0.591 0.920 1.000 0.833 CA 1.342 13 residues pruned to eliminate duplicates Z: 7 7.399 1.830 0.369 0.604 0.833 0.667 CB 1.310 Z: 7 8.241 1.959 -0.140 0.899 1.000 1.000 CA 1.427 7 residues pruned to eliminate duplicates Z: 8 13.747 1.865 0.526 0.837 1.000 0.714 CB 1.366 9 residues pruned to eliminate duplicates Z: 11 16.692 2.115 0.618 0.882 1.000 1.000 CA 1.116 11 residues pruned to eliminate duplicates 6 0.661 1.260 0.835 0.474 0.600 0.600 CB 0.219 ? Z: 14 22.312 2.001 0.570 0.885 1.000 0.923 CA 1.421 14 residues pruned to eliminate duplicates Z: 6 11.793 1.840 0.898 0.719 1.000 0.800 CB 1.239 6 residues pruned to eliminate duplicates Z: 13 27.262 2.113 0.865 0.876 0.917 0.583 CB 1.583 13 residues pruned to eliminate duplicates Z: 17 15.757 1.945 0.686 0.501 0.938 0.750 CB 1.280 17 residues pruned to eliminate duplicates Z: 11 14.373 1.991 0.284 0.831 0.900 0.900 CB 1.485 11 residues pruned to eliminate duplicates Z: 6 3.098 1.700 0.086 0.294 0.800 0.800 N 1.180 Z: 18 25.268 2.099 0.505 0.799 0.941 0.824 CA 1.587 14 residues pruned to eliminate duplicates Z: 8 9.595 1.729 0.523 0.646 0.857 0.857 O 1.401 15 residues pruned to eliminate duplicates Z: 12 8.547 1.784 0.336 0.494 0.909 0.636 CB 1.196 13 residues pruned to eliminate duplicates Z: 31 24.699 2.044 0.389 0.572 1.000 0.600 CA 1.481 25 residues pruned to eliminate duplicates Z: 13 27.592 2.092 0.583 0.883 1.000 0.583 CA 1.739 13 residues pruned to eliminate duplicates Z: 13 18.363 1.953 0.406 0.845 1.000 0.667 CB 1.435 14 residues pruned to eliminate duplicates Z: 9 10.566 1.959 0.098 0.731 1.000 0.625 CB 1.410 9 residues pruned to eliminate duplicates Z: 11 6.950 1.793 0.432 0.478 0.900 0.600 CB 0.973 13 residues pruned to eliminate duplicates Z: 8 5.064 1.676 0.160 0.386 0.857 0.714 N 1.296 6 residues pruned to eliminate duplicates Z: 11 19.012 2.053 0.680 0.827 1.000 0.900 CA 1.313 11 residues pruned to eliminate duplicates Z: 37 22.630 1.953 0.445 0.480 0.944 0.694 CB 1.443 37 residues pruned to eliminate duplicates Z: 7 6.067 1.664 0.630 0.577 1.000 0.667 CB 0.848 7 residues pruned to eliminate duplicates Z: 7 2.163 1.427 0.376 0.375 0.667 0.500 CA 0.771 7 residues pruned to eliminate duplicates Z: 9 5.812 1.622 0.136 0.512 1.000 0.625 CB 1.102 9 residues pruned to eliminate duplicates Z: 11 5.302 1.743 0.025 0.534 0.800 0.400 CB 1.134 11 residues pruned to eliminate duplicates Z: 11 26.028 2.094 0.843 0.831 1.000 0.600 CA 1.602 11 residues pruned to eliminate duplicates Z: 6 12.691 1.800 0.981 0.777 1.000 1.000 CA 1.247 6 residues pruned to eliminate duplicates Z: 12 7.285 1.688 0.116 0.423 1.000 0.455 CB 1.264 Z: 14 11.450 1.911 0.279 0.826 1.000 0.615 CB 0.980 14 residues pruned to eliminate duplicates Z: 10 11.107 1.992 0.262 0.816 0.889 0.667 CA 1.259 10 residues pruned to eliminate duplicates Z: 13 5.694 1.508 0.559 0.303 0.750 0.500 O 1.161 Z: 10 9.684 2.023 0.102 0.794 0.778 0.667 CB 1.439 10 residues pruned to eliminate duplicates Z: 6 3.896 1.477 0.241 0.616 0.800 0.600 CB 1.065 5 residues pruned to eliminate duplicates Z: 17 17.250 1.932 0.358 0.631 0.938 0.688 CA 1.550 17 residues pruned to eliminate duplicates Z: 24 21.752 2.013 0.511 0.561 1.000 0.739 CB 1.405 23 residues pruned to eliminate duplicates Z: 7 6.111 1.743 0.291 0.625 1.000 0.833 CB 0.986 Z: 10 10.423 1.778 0.475 0.581 1.000 0.556 CB 1.225 10 residues pruned to eliminate duplicates Z: 10 13.661 2.173 0.324 0.765 1.000 0.889 CB 1.251 10 residues pruned to eliminate duplicates Z: 17 24.424 2.052 0.814 0.864 0.938 0.812 CB 1.283 17 residues pruned to eliminate duplicates Z: 11 17.357 1.984 0.818 0.857 1.000 0.900 CA 1.122 10 residues pruned to eliminate duplicates Z: 7 5.603 1.726 -0.085 0.628 1.000 0.833 CB 1.284 7 residues pruned to eliminate duplicates Z: 8 9.909 1.687 0.517 0.743 1.000 0.714 CB 1.177 Z: 13 19.853 2.096 0.748 0.836 0.833 0.667 CA 1.405 13 residues pruned to eliminate duplicates Z: 11 9.154 1.656 0.682 0.379 0.900 0.600 CB 1.313 9 residues pruned to eliminate duplicates Z: 7 5.429 1.670 0.257 0.492 0.833 0.667 N 1.277 7 residues pruned to eliminate duplicates Z: 21 13.021 1.814 0.519 0.471 0.850 0.550 CB 1.281 21 residues pruned to eliminate duplicates Z: 7 4.627 1.942 -0.231 0.771 1.000 0.833 CB 0.995 Z: 7 8.712 2.205 0.231 0.416 0.833 0.667 CA 1.716 7 residues pruned to eliminate duplicates Z: 8 10.991 1.604 0.643 0.633 1.000 0.857 O 1.391 6 residues pruned to eliminate duplicates Z: 9 11.615 1.647 0.886 0.772 1.000 0.625 CB 1.040 8 residues pruned to eliminate duplicates Z: 11 15.818 1.807 0.575 0.859 1.000 0.900 CA 1.294 12 residues pruned to eliminate duplicates Z: 10 16.496 2.203 0.601 0.898 1.000 0.889 CA 1.115 10 residues pruned to eliminate duplicates Z: 16 14.299 2.000 0.458 0.384 0.933 0.467 CB 1.534 16 residues pruned to eliminate duplicates Z: 17 25.008 2.114 0.419 0.820 1.000 0.812 CA 1.578 17 residues pruned to eliminate duplicates Z: 8 7.566 1.725 0.247 0.572 1.000 1.000 CB 1.240 Z: 12 19.003 2.144 0.217 0.874 1.000 0.636 CB 1.598 12 residues pruned to eliminate duplicates Z: 8 6.893 1.954 0.485 0.522 1.000 0.571 CB 0.879 Z: 14 6.838 1.631 0.177 0.413 1.000 0.923 CB 1.082 14 residues pruned to eliminate duplicates Z: 7 2.671 1.511 0.073 0.514 0.667 0.667 CB 0.995 7 residues pruned to eliminate duplicates Z: 6 5.297 1.832 -0.038 0.476 1.000 0.600 N 1.377 Z: 23 18.590 2.054 0.395 0.489 0.909 0.727 CB 1.539 23 residues pruned to eliminate duplicates Z: 17 12.087 1.840 0.537 0.485 0.938 0.625 CA 1.156 18 residues pruned to eliminate duplicates Z: 6 3.592 1.757 -0.060 0.673 1.000 0.800 CB 0.829 Z: 7 6.654 1.720 0.298 0.730 0.833 0.833 CA 1.188 7 residues pruned to eliminate duplicates Z: 10 7.662 1.856 -0.169 0.919 1.000 1.000 CA 1.166 10 residues pruned to eliminate duplicates Z: 9 9.910 1.816 0.410 0.599 1.000 0.625 CB 1.246 11 residues pruned to eliminate duplicates Z: 17 22.958 2.102 0.642 0.838 0.938 0.750 CB 1.326 17 residues pruned to eliminate duplicates Z: 10 5.126 1.673 0.498 0.415 0.667 0.444 CB 1.117 Z: 12 12.710 1.966 0.579 0.776 0.818 0.545 CB 1.182 11 residues pruned to eliminate duplicates Z: 18 25.948 2.031 0.668 0.756 0.941 0.588 CA 1.572 18 residues pruned to eliminate duplicates Z: 17 7.949 1.767 0.517 0.322 0.625 0.438 CB 1.443 25 residues pruned to eliminate duplicates Z: 9 7.062 1.488 0.576 0.702 1.000 0.750 CB 0.886 9 residues pruned to eliminate duplicates Z: 9 6.712 1.752 0.129 0.578 1.000 0.500 CB 1.113 7 residues pruned to eliminate duplicates Z: 11 20.981 1.901 0.759 0.889 1.000 0.800 CA 1.429 10 residues pruned to eliminate duplicates Z: 10 13.929 1.935 0.530 0.844 1.000 0.778 CB 1.167 10 residues pruned to eliminate duplicates Z: 10 8.918 1.975 0.168 0.817 0.778 0.556 CB 1.259 10 residues pruned to eliminate duplicates Z: 14 18.696 1.997 0.588 0.860 0.923 0.769 CA 1.302 14 residues pruned to eliminate duplicates Z: 16 9.303 1.835 0.248 0.452 1.000 0.667 CA 1.102 16 residues pruned to eliminate duplicates Z: 9 9.289 1.825 0.632 0.835 0.750 0.250 CB 1.102 9 residues pruned to eliminate duplicates Z: 10 10.084 1.746 0.092 0.898 1.000 0.556 CA 1.262 9 residues pruned to eliminate duplicates Z: 10 11.449 1.989 0.619 0.515 0.889 0.667 CB 1.314 10 residues pruned to eliminate duplicates Z: 6 2.810 1.566 -0.237 0.584 0.800 0.600 CB 1.212 Z: 6 2.315 1.605 0.172 0.468 0.800 0.600 CB 0.710 Z: 6 4.588 1.778 0.266 0.599 1.000 0.800 CB 0.830 Z: 7 4.074 1.677 0.310 0.560 0.833 0.667 CB 0.857 Z: 26 19.660 1.978 0.450 0.519 0.960 0.640 CB 1.402 26 residues pruned to eliminate duplicates Z: 25 18.287 1.974 0.518 0.549 0.875 0.625 CB 1.357 25 residues pruned to eliminate duplicates Z: 35 33.157 2.062 0.804 0.654 0.912 0.647 CA 1.452 37 residues pruned to eliminate duplicates Z: 21 15.660 1.813 0.341 0.608 0.950 0.500 CA 1.368 20 residues pruned to eliminate duplicates Z: 15 30.595 2.192 1.135 0.917 0.857 0.357 CB 1.439 15 residues pruned to eliminate duplicates Z: 6 5.756 1.613 0.158 0.725 1.000 0.800 CB 1.126 Z: 8 4.782 1.577 0.546 0.349 0.714 0.571 CB 1.222 8 residues pruned to eliminate duplicates Z: 11 12.988 1.787 0.187 0.791 1.000 0.700 CA 1.499 11 residues pruned to eliminate duplicates Z: 10 10.366 1.981 0.142 0.695 1.000 0.889 CB 1.278 10 residues pruned to eliminate duplicates Z: 8 3.631 1.569 0.528 0.214 0.714 0.429 CA 1.122 Z: 12 30.318 2.155 1.058 0.884 0.909 0.727 CB 1.638 12 residues pruned to eliminate duplicates Z: 11 14.897 1.895 0.216 0.816 1.000 0.900 CB 1.554 11 residues pruned to eliminate duplicates Z: 24 21.659 2.032 0.366 0.622 1.000 0.565 CB 1.450 24 residues pruned to eliminate duplicates Z: 6 3.564 1.696 -0.030 0.534 0.800 0.600 N 1.171 6 residues pruned to eliminate duplicates Z: 27 18.247 2.005 0.420 0.441 0.923 0.654 CB 1.448 27 residues pruned to eliminate duplicates Z: 8 11.725 1.879 0.251 0.883 1.000 0.714 CA 1.363 8 residues pruned to eliminate duplicates Z: 15 7.881 1.682 0.257 0.469 0.929 0.571 CB 1.107 15 residues pruned to eliminate duplicates Z: 14 4.955 1.558 0.451 0.438 0.692 0.385 CB 0.936 14 residues pruned to eliminate duplicates Z: 13 10.617 1.916 0.367 0.599 0.917 0.750 CB 1.161 21 residues pruned to eliminate duplicates Z: 17 16.477 1.957 0.539 0.418 0.938 0.688 CB 1.590 17 residues pruned to eliminate duplicates Z: 6 8.104 1.653 0.303 0.662 1.000 1.000 CA 1.449 6 residues pruned to eliminate duplicates Z: 6 3.161 1.533 0.424 0.297 0.800 0.400 CB 1.016 Z: 6 9.899 1.786 0.795 0.608 1.000 0.600 CB 1.246 6 residues pruned to eliminate duplicates Z: 16 17.521 1.887 0.514 0.618 0.933 0.733 N 1.517 16 residues pruned to eliminate duplicates Z: 13 8.774 1.646 0.448 0.441 0.917 0.667 CB 1.233 13 residues pruned to eliminate duplicates Z: 17 31.612 2.074 0.924 0.914 1.000 0.750 CB 1.400 16 residues pruned to eliminate duplicates Z: 22 13.858 1.876 0.371 0.666 0.905 0.429 CA 1.114 22 residues pruned to eliminate duplicates Z: 12 14.854 2.056 0.159 0.910 1.000 1.000 CA 1.333 12 residues pruned to eliminate duplicates Z: 7 6.428 1.660 0.835 0.410 0.667 0.500 O 1.419 Z: 7 5.179 1.530 0.445 0.791 0.833 0.667 CB 0.889 Z: 13 7.544 1.593 0.434 0.418 0.917 0.500 CB 1.134 14 residues pruned to eliminate duplicates Z: 26 38.236 2.282 0.651 0.776 1.000 0.600 CB 1.592 35 residues pruned to eliminate duplicates Z: 12 24.316 2.135 0.613 0.848 1.000 0.818 CA 1.578 13 residues pruned to eliminate duplicates Z: 14 11.775 1.902 0.197 0.734 0.923 0.769 CA 1.259 14 residues pruned to eliminate duplicates Z: 13 12.391 1.872 0.508 0.632 0.833 0.750 CB 1.343 13 residues pruned to eliminate duplicates Z: 9 5.409 1.725 0.571 0.249 0.875 0.500 CB 1.077 9 residues pruned to eliminate duplicates Z: 10 5.521 1.569 0.466 0.357 0.889 0.333 CA 1.051 Z: 6 3.560 1.659 0.134 0.430 0.800 0.400 N 1.137 Z: 12 16.365 1.888 0.551 0.838 0.909 0.818 CA 1.384 12 residues pruned to eliminate duplicates Z: 6 8.545 1.641 0.446 0.732 1.000 1.000 CB 1.307 5 residues pruned to eliminate duplicates Z: 6 2.755 1.383 0.035 0.734 1.000 0.800 CA 0.697 Z: 8 11.360 1.866 0.468 0.897 0.857 0.857 CA 1.308 8 residues pruned to eliminate duplicates Z: 6 3.453 1.549 0.258 0.324 1.000 0.400 CA 0.962 6 residues pruned to eliminate duplicates Z: 11 10.896 1.829 0.382 0.649 0.900 0.800 CB 1.318 11 residues pruned to eliminate duplicates Z: 12 11.338 1.944 0.423 0.615 0.909 0.636 CB 1.220 12 residues pruned to eliminate duplicates Z: 15 17.250 1.955 0.413 0.828 1.000 0.714 CB 1.257 15 residues pruned to eliminate duplicates Z: 11 4.276 1.463 0.561 0.475 0.800 0.300 CB 0.759 11 residues pruned to eliminate duplicates Z: 9 3.233 1.723 -0.105 0.633 0.875 0.875 CB 0.748 9 residues pruned to eliminate duplicates Z: 19 15.377 1.807 0.441 0.616 0.944 0.611 CB 1.321 19 residues pruned to eliminate duplicates Z: 8 11.303 1.710 0.743 0.771 1.000 0.857 CB 1.128 8 residues pruned to eliminate duplicates Z: 28 33.248 2.141 0.849 0.691 0.963 0.667 CB 1.409 28 residues pruned to eliminate duplicates Z: 7 2.913 1.567 0.310 0.344 0.667 0.500 CB 1.031 7 residues pruned to eliminate duplicates Z: 20 11.024 1.639 0.429 0.520 0.947 0.474 CB 1.118 9 residues pruned to eliminate duplicates Z: 13 9.650 1.824 0.407 0.521 0.917 0.583 CA 1.160 13 residues pruned to eliminate duplicates Z: 27 21.033 1.994 0.387 0.515 0.885 0.615 CB 1.661 27 residues pruned to eliminate duplicates Z: 6 10.704 2.111 0.224 0.831 1.000 1.000 N 1.392 6 residues pruned to eliminate duplicates Z: 7 3.566 1.361 0.427 0.421 0.833 0.500 CA 0.976 Z: 9 4.971 1.610 0.250 0.282 1.000 0.500 CA 1.117 Z: 23 6.168 1.657 0.309 0.334 0.773 0.409 CB 0.940 19 residues pruned to eliminate duplicates Z: 7 3.164 1.712 -0.260 0.617 1.000 0.333 CB 0.913 7 residues pruned to eliminate duplicates Z: 10 6.672 1.845 0.283 0.530 0.889 0.667 CB 1.027 9 residues pruned to eliminate duplicates Z: 6 6.271 1.837 0.051 0.811 1.000 1.000 CB 1.107 Z: 6 5.163 1.657 0.119 0.756 1.000 1.000 N 0.992 Z: 11 5.070 1.668 0.492 0.344 0.800 0.400 CB 0.954 10 residues pruned to eliminate duplicates Z: 8 3.838 1.327 0.436 0.405 0.857 0.429 CB 0.981 Z: 10 14.466 1.919 0.558 0.831 0.889 0.556 CB 1.363 10 residues pruned to eliminate duplicates 6 1.185 1.158 0.334 0.292 0.600 0.200 CB 0.722 ? Z: 12 16.790 2.102 0.409 0.694 1.000 0.636 CB 1.431 12 residues pruned to eliminate duplicates Z: 23 10.280 1.750 0.420 0.357 0.818 0.455 CB 1.257 23 residues pruned to eliminate duplicates Z: 6 2.756 1.497 -0.151 0.555 0.800 0.800 CA 1.149 6 residues pruned to eliminate duplicates Z: 10 5.373 1.637 0.213 0.344 1.000 0.778 N 1.069 10 residues pruned to eliminate duplicates Z: 6 4.395 1.410 0.798 0.501 0.800 0.600 CB 0.969 Using tripeptides from previous cycle as seeds Z: 11 9.869 1.930 0.385 0.490 1.000 0.600 CB 1.180 11 residues pruned to eliminate duplicates Z: 7 6.366 1.615 0.779 0.435 0.833 0.833 CA 1.161 7 residues pruned to eliminate duplicates Z: 21 14.941 1.980 0.659 0.467 0.850 0.450 CB 1.238 21 residues pruned to eliminate duplicates Z: 21 12.274 1.985 0.511 0.395 0.750 0.450 CB 1.364 21 residues pruned to eliminate duplicates Z: 12 11.158 1.916 0.843 0.538 0.727 0.364 CB 1.262 12 residues pruned to eliminate duplicates Z: 21 15.115 1.982 0.716 0.428 0.850 0.500 CB 1.260 21 residues pruned to eliminate duplicates Z: 6 2.680 1.669 0.170 0.275 0.800 0.400 CB 0.990 6 residues pruned to eliminate duplicates Z: 8 8.103 1.922 0.109 0.548 1.000 0.571 CB 1.370 8 residues pruned to eliminate duplicates Z: 9 8.697 1.835 0.378 0.618 1.000 0.750 CB 1.088 10 residues pruned to eliminate duplicates Z: 6 4.694 1.799 0.406 0.288 0.800 0.400 CA 1.317 9 residues pruned to eliminate duplicates Z: 6 2.551 1.426 0.324 0.380 1.000 0.400 CB 0.687 6 residues pruned to eliminate duplicates Z: 19 10.716 1.784 0.556 0.453 0.889 0.556 CB 1.074 17 residues pruned to eliminate duplicates Z: 6 3.125 1.825 -0.025 0.288 0.800 0.600 CA 1.247 6 residues pruned to eliminate duplicates Z: 13 6.892 1.830 0.412 0.275 0.833 0.417 CB 1.193 9 residues pruned to eliminate duplicates Z: 6 3.132 1.348 0.502 0.347 1.000 0.400 CB 0.817 6 residues pruned to eliminate duplicates Z: 14 13.229 1.895 0.588 0.378 0.923 0.846 CB 1.505 13 residues pruned to eliminate duplicates Z: 7 3.743 1.786 0.272 0.292 0.667 0.333 N 1.275 7 residues pruned to eliminate duplicates Z: 15 11.611 1.838 0.450 0.403 0.857 0.571 CA 1.505 14 residues pruned to eliminate duplicates Z: 7 9.211 1.793 0.610 0.562 0.833 0.167 CA 1.471 7 residues pruned to eliminate duplicates Z: 7 12.527 1.911 0.577 0.603 1.000 0.667 CA 1.538 7 residues pruned to eliminate duplicates Z: 7 8.434 1.796 0.585 0.502 1.000 0.500 CB 1.207 7 residues pruned to eliminate duplicates Z: 8 7.752 1.898 0.391 0.587 0.714 0.429 CB 1.430 8 residues pruned to eliminate duplicates Z: 7 9.115 1.907 0.194 0.633 1.000 0.333 CA 1.442 7 residues pruned to eliminate duplicates Z: 8 9.229 1.767 0.356 0.632 1.000 0.571 CB 1.286 8 residues pruned to eliminate duplicates Z: 20 17.254 1.957 0.169 0.635 1.000 0.684 CA 1.525 20 residues pruned to eliminate duplicates Z: 19 20.916 2.043 0.289 0.685 1.000 0.889 CA 1.580 19 residues pruned to eliminate duplicates Z: 19 16.944 2.025 0.159 0.644 0.944 0.722 CA 1.575 19 residues pruned to eliminate duplicates Z: 19 15.227 1.984 0.065 0.673 0.944 0.667 CA 1.532 19 residues pruned to eliminate duplicates Z: 19 20.532 2.026 0.278 0.672 1.000 0.833 CA 1.595 19 residues pruned to eliminate duplicates Z: 18 19.142 2.010 0.336 0.646 1.000 0.765 CB 1.508 18 residues pruned to eliminate duplicates Z: 22 13.567 1.875 0.032 0.612 0.952 0.810 CB 1.444 22 residues pruned to eliminate duplicates Z: 18 18.921 2.044 0.122 0.736 1.000 0.706 CA 1.619 18 residues pruned to eliminate duplicates Z: 20 16.730 1.995 0.160 0.615 0.947 0.737 CA 1.571 20 residues pruned to eliminate duplicates Z: 20 17.315 1.984 0.156 0.711 0.947 0.895 CB 1.510 20 residues pruned to eliminate duplicates Z: 20 16.670 1.958 0.197 0.673 0.947 0.842 CB 1.468 20 residues pruned to eliminate duplicates Z: 20 16.261 1.868 0.273 0.590 1.000 0.579 CA 1.439 20 residues pruned to eliminate duplicates Z: 36 26.580 1.977 0.419 0.641 0.943 0.714 CA 1.489 35 residues pruned to eliminate duplicates Z: 9 10.637 1.799 0.479 0.668 1.000 0.625 CA 1.209 9 residues pruned to eliminate duplicates Z: 35 23.882 1.975 0.452 0.550 0.971 0.735 CA 1.402 35 residues pruned to eliminate duplicates Z: 22 17.122 1.941 0.332 0.489 1.000 0.810 CB 1.461 22 residues pruned to eliminate duplicates Z: 33 25.509 2.021 0.413 0.627 0.969 0.750 CA 1.446 33 residues pruned to eliminate duplicates Z: 35 24.617 1.977 0.479 0.594 0.941 0.676 CA 1.402 35 residues pruned to eliminate duplicates Z: 33 26.400 2.028 0.489 0.625 0.969 0.750 CA 1.418 33 residues pruned to eliminate duplicates Z: 15 19.265 2.051 0.729 0.660 0.929 0.571 CA 1.348 15 residues pruned to eliminate duplicates Z: 33 22.784 2.014 0.342 0.600 0.969 0.625 CA 1.398 33 residues pruned to eliminate duplicates Z: 33 25.294 2.030 0.464 0.608 0.969 0.656 CA 1.402 33 residues pruned to eliminate duplicates Z: 38 23.290 1.920 0.582 0.569 0.865 0.595 CB 1.364 38 residues pruned to eliminate duplicates Z: 33 28.407 2.041 0.504 0.607 1.000 0.656 CA 1.478 33 residues pruned to eliminate duplicates Z: 18 14.591 1.887 0.524 0.619 0.882 0.588 CA 1.245 18 residues pruned to eliminate duplicates Z: 32 28.184 2.041 0.538 0.614 1.000 0.774 CA 1.448 32 residues pruned to eliminate duplicates Z: 33 25.093 2.004 0.397 0.612 1.000 0.688 CA 1.425 33 residues pruned to eliminate duplicates Z: 43 28.672 1.997 0.424 0.650 0.976 0.738 CA 1.386 43 residues pruned to eliminate duplicates Z: 35 25.964 2.000 0.503 0.575 0.941 0.676 CA 1.465 35 residues pruned to eliminate duplicates Z: 32 30.810 2.113 0.729 0.649 0.903 0.613 CA 1.459 32 residues pruned to eliminate duplicates Z: 50 33.786 2.054 0.511 0.612 0.939 0.653 CA 1.490 50 residues pruned to eliminate duplicates Z: 35 33.356 2.064 0.685 0.668 0.971 0.618 CB 1.451 35 residues pruned to eliminate duplicates Z: 19 20.055 1.993 0.620 0.620 0.889 0.611 CA 1.470 19 residues pruned to eliminate duplicates Z: 18 24.978 2.096 0.604 0.717 1.000 0.824 CA 1.480 18 residues pruned to eliminate duplicates Z: 17 23.752 2.153 0.452 0.773 1.000 0.875 CA 1.492 17 residues pruned to eliminate duplicates Z: 18 23.315 2.098 0.377 0.661 1.000 0.824 CB 1.685 18 residues pruned to eliminate duplicates Z: 18 20.412 2.117 0.437 0.665 1.000 0.824 CA 1.397 18 residues pruned to eliminate duplicates Z: 17 20.939 2.125 0.360 0.700 0.938 0.812 CA 1.610 17 residues pruned to eliminate duplicates Z: 17 23.029 2.133 0.576 0.711 0.938 0.812 CA 1.509 17 residues pruned to eliminate duplicates Z: 18 27.278 2.083 0.903 0.677 0.882 0.765 CA 1.607 18 residues pruned to eliminate duplicates Z: 16 37.491 2.213 1.092 0.782 1.000 0.533 CB 1.630 16 residues pruned to eliminate duplicates Z: 10 17.521 2.123 0.746 0.867 0.778 0.667 CB 1.482 10 residues pruned to eliminate duplicates Z: 16 35.853 2.213 1.004 0.794 1.000 0.600 CB 1.613 16 residues pruned to eliminate duplicates Z: 18 31.814 2.139 0.830 0.778 1.000 0.588 CB 1.543 18 residues pruned to eliminate duplicates Z: 17 27.982 2.144 0.880 0.677 0.875 0.438 CA 1.686 17 residues pruned to eliminate duplicates Z: 17 35.301 2.195 0.959 0.757 1.000 0.562 CB 1.632 17 residues pruned to eliminate duplicates Z: 16 35.688 2.228 0.936 0.780 1.000 0.667 CB 1.669 16 residues pruned to eliminate duplicates Z: 11 17.056 2.028 0.542 0.701 1.000 0.600 CA 1.435 11 residues pruned to eliminate duplicates Z: 12 10.777 1.933 0.122 0.639 0.909 0.545 CB 1.447 12 residues pruned to eliminate duplicates Z: 10 11.767 2.063 0.303 0.762 0.778 0.667 CB 1.487 10 residues pruned to eliminate duplicates Z: 13 12.579 1.861 0.420 0.596 0.917 0.500 CA 1.368 13 residues pruned to eliminate duplicates Z: 10 15.166 2.060 0.663 0.712 0.778 0.444 CA 1.566 10 residues pruned to eliminate duplicates Z: 12 9.415 1.992 0.346 0.650 0.636 0.545 CB 1.448 12 residues pruned to eliminate duplicates Z: 11 16.492 1.979 0.471 0.698 1.000 0.400 CA 1.495 11 residues pruned to eliminate duplicates Z: 11 11.840 1.897 0.669 0.623 0.700 0.500 CB 1.504 11 residues pruned to eliminate duplicates Z: 12 14.742 1.858 0.678 0.706 1.000 0.636 CB 1.183 12 residues pruned to eliminate duplicates Z: 7 4.300 1.634 0.865 0.238 0.667 0.333 CB 1.171 7 residues pruned to eliminate duplicates Z: 8 9.713 1.539 0.974 0.420 1.000 0.429 CA 1.313 8 residues pruned to eliminate duplicates Z: 32 21.085 2.000 0.459 0.470 0.935 0.516 CB 1.430 32 residues pruned to eliminate duplicates Z: 31 25.508 2.062 0.513 0.547 0.933 0.633 CA 1.528 32 residues pruned to eliminate duplicates Z: 7 4.750 1.560 0.696 0.617 0.833 0.667 CB 0.788 7 residues pruned to eliminate duplicates Z: 35 23.536 1.980 0.426 0.513 0.971 0.618 CB 1.454 35 residues pruned to eliminate duplicates Z: 6 3.186 1.496 0.626 0.333 1.000 0.600 CA 0.704 6 residues pruned to eliminate duplicates Z: 32 26.555 2.005 0.545 0.591 0.935 0.710 CA 1.510 32 residues pruned to eliminate duplicates Z: 14 14.661 2.008 0.556 0.603 0.923 0.846 CB 1.278 14 residues pruned to eliminate duplicates Z: 24 19.429 1.991 0.514 0.534 0.957 0.609 CB 1.359 24 residues pruned to eliminate duplicates Z: 26 20.035 1.919 0.494 0.527 1.000 0.520 CB 1.361 24 residues pruned to eliminate duplicates Z: 11 18.895 2.033 0.709 0.858 0.900 0.800 CB 1.407 11 residues pruned to eliminate duplicates Z: 23 23.125 2.067 0.484 0.591 1.000 0.864 CA 1.474 23 residues pruned to eliminate duplicates Z: 30 26.751 2.070 0.545 0.544 0.966 0.655 CA 1.541 30 residues pruned to eliminate duplicates Z: 32 28.011 2.058 0.550 0.558 0.968 0.613 CA 1.541 32 residues pruned to eliminate duplicates Z: 23 23.006 2.075 0.447 0.587 1.000 0.591 CB 1.502 25 residues pruned to eliminate duplicates Z: 11 19.961 2.130 0.817 0.744 1.000 0.600 CB 1.311 11 residues pruned to eliminate duplicates Z: 34 26.705 1.996 0.502 0.544 0.970 0.606 CA 1.531 32 residues pruned to eliminate duplicates Z: 17 22.969 2.033 0.702 0.707 1.000 0.688 CB 1.375 17 residues pruned to eliminate duplicates Z: 31 24.717 2.037 0.509 0.529 0.967 0.633 CB 1.475 31 residues pruned to eliminate duplicates Z: 10 3.882 1.585 0.177 0.268 0.889 0.444 N 1.016 7 residues pruned to eliminate duplicates Z: 13 26.098 2.138 0.412 0.919 1.000 0.667 CB 1.759 13 residues pruned to eliminate duplicates Z: 19 25.892 2.054 0.526 0.747 1.000 0.722 CB 1.561 33 residues pruned to eliminate duplicates Z: 18 25.816 2.079 0.630 0.671 1.000 0.529 CB 1.577 Z: 14 30.696 2.080 0.684 0.928 1.000 0.462 N 1.702 14 residues pruned to eliminate duplicates Z: 13 30.664 2.123 0.690 0.889 1.000 0.750 N 1.775 13 residues pruned to eliminate duplicates Z: 18 22.187 2.055 0.622 0.708 0.882 0.471 CB 1.515 18 residues pruned to eliminate duplicates Z: 17 29.385 2.168 0.660 0.735 1.000 0.500 CB 1.652 16 residues pruned to eliminate duplicates Z: 19 24.956 2.057 0.594 0.710 0.944 0.444 CB 1.569 19 residues pruned to eliminate duplicates Z: 18 26.017 1.994 0.628 0.782 1.000 0.588 CA 1.516 18 residues pruned to eliminate duplicates Z: 19 21.463 2.004 0.612 0.710 0.944 0.556 CB 1.371 19 residues pruned to eliminate duplicates Z: 17 24.951 2.106 0.645 0.758 0.938 0.438 CB 1.527 17 residues pruned to eliminate duplicates Z: 18 25.999 2.093 0.651 0.775 0.941 0.647 CB 1.521 18 residues pruned to eliminate duplicates Z: 28 36.361 2.270 0.796 0.721 0.926 0.593 CB 1.519 28 residues pruned to eliminate duplicates Z: 7 2.124 1.295 -0.038 0.453 0.833 0.500 CA 0.877 7 residues pruned to eliminate duplicates Z: 27 34.190 2.274 0.620 0.763 0.885 0.654 CB 1.630 27 residues pruned to eliminate duplicates Z: 27 40.005 2.250 0.790 0.733 1.000 0.654 CB 1.579 26 residues pruned to eliminate duplicates Z: 6 4.558 1.762 0.697 0.391 0.800 0.600 CA 0.957 6 residues pruned to eliminate duplicates Z: 28 36.032 2.209 0.743 0.696 0.963 0.519 CB 1.564 28 residues pruned to eliminate duplicates Z: 28 32.833 2.245 0.694 0.667 0.926 0.481 CB 1.538 28 residues pruned to eliminate duplicates Z: 29 30.997 2.175 0.701 0.674 0.893 0.464 CB 1.511 29 residues pruned to eliminate duplicates Z: 27 39.758 2.270 0.793 0.732 0.962 0.577 CB 1.618 28 residues pruned to eliminate duplicates Z: 16 33.640 2.207 0.884 0.916 1.000 0.667 CB 1.475 16 residues pruned to eliminate duplicates Z: 27 36.604 2.285 0.701 0.697 0.962 0.538 CB 1.605 27 residues pruned to eliminate duplicates Z: 27 37.791 2.241 0.822 0.671 0.962 0.577 CB 1.612 27 residues pruned to eliminate duplicates Z: 29 33.776 2.189 0.853 0.679 0.964 0.464 CB 1.384 29 residues pruned to eliminate duplicates Z: 28 35.305 2.212 0.746 0.700 0.963 0.593 CB 1.522 28 residues pruned to eliminate duplicates Z: 29 31.686 2.212 0.710 0.612 0.929 0.429 CB 1.534 29 residues pruned to eliminate duplicates Z: 27 36.834 2.276 0.829 0.662 0.962 0.385 CB 1.554 27 residues pruned to eliminate duplicates Z: 28 34.084 2.205 0.796 0.641 0.926 0.259 CB 1.568 28 residues pruned to eliminate duplicates Z: 29 32.621 2.186 0.736 0.662 0.929 0.250 CB 1.505 28 residues pruned to eliminate duplicates Z: 16 39.185 2.218 1.238 0.928 1.000 0.400 CB 1.427 16 residues pruned to eliminate duplicates Z: 14 31.362 2.344 1.033 0.879 0.923 0.231 CB 1.434 14 residues pruned to eliminate duplicates Z: 49 40.429 2.194 0.642 0.601 0.938 0.500 CB 1.569 53 residues pruned to eliminate duplicates Z: 17 15.509 2.035 0.775 0.754 0.750 0.188 CB 1.141 17 residues pruned to eliminate duplicates Z: 21 22.139 2.110 0.416 0.527 0.950 0.750 CB 1.697 21 residues pruned to eliminate duplicates Z: 26 19.999 2.050 0.389 0.473 0.920 0.640 CB 1.569 26 residues pruned to eliminate duplicates Z: 27 23.326 2.045 0.492 0.513 0.923 0.577 CB 1.603 27 residues pruned to eliminate duplicates Z: 21 15.780 2.018 0.496 0.426 0.800 0.500 CB 1.578 21 residues pruned to eliminate duplicates Z: 26 22.015 2.104 0.347 0.548 0.920 0.760 CB 1.611 26 residues pruned to eliminate duplicates Z: 22 30.976 2.194 0.617 0.686 0.952 0.762 CB 1.687 22 residues pruned to eliminate duplicates Z: 6 6.382 1.671 0.833 0.482 0.800 0.600 CB 1.186 6 residues pruned to eliminate duplicates Z: 26 22.737 2.076 0.446 0.544 0.880 0.760 CB 1.650 26 residues pruned to eliminate duplicates Z: 47 33.462 2.169 0.553 0.542 0.870 0.543 CB 1.616 47 residues pruned to eliminate duplicates Z: 21 28.665 2.170 0.607 0.660 0.950 0.700 CB 1.668 21 residues pruned to eliminate duplicates Z: 28 22.434 2.030 0.509 0.518 0.889 0.630 CB 1.557 28 residues pruned to eliminate duplicates Z: 23 24.294 2.151 0.494 0.607 0.909 0.773 CB 1.601 23 residues pruned to eliminate duplicates Z: 21 29.107 2.201 0.642 0.672 0.950 0.600 CB 1.617 21 residues pruned to eliminate duplicates Z: 26 25.217 2.115 0.568 0.548 0.920 0.600 CB 1.577 26 residues pruned to eliminate duplicates Z: 25 27.413 2.133 0.570 0.567 0.958 0.542 CB 1.633 25 residues pruned to eliminate duplicates Z: 27 22.311 2.048 0.464 0.530 0.923 0.538 CB 1.535 27 residues pruned to eliminate duplicates Z: 25 22.471 2.092 0.386 0.494 0.958 0.667 CB 1.660 25 residues pruned to eliminate duplicates Z: 27 23.811 2.053 0.477 0.546 0.923 0.654 CB 1.595 27 residues pruned to eliminate duplicates Z: 28 19.405 2.012 0.457 0.482 0.852 0.667 CB 1.523 28 residues pruned to eliminate duplicates Z: 21 27.716 2.176 0.629 0.697 0.900 0.750 CB 1.623 21 residues pruned to eliminate duplicates Z: 34 18.022 1.894 0.240 0.481 0.939 0.636 CB 1.450 34 residues pruned to eliminate duplicates Z: 18 14.032 1.856 0.380 0.431 1.000 0.471 N 1.428 18 residues pruned to eliminate duplicates Z: 7 5.463 1.784 0.171 0.416 1.000 0.833 N 1.166 8 residues pruned to eliminate duplicates Z: 7 6.785 1.800 0.212 0.743 1.000 0.500 CB 1.021 6 residues pruned to eliminate duplicates Z: 6 9.820 1.977 0.516 0.806 1.000 0.400 CB 1.122 7 residues pruned to eliminate duplicates Z: 8 6.702 1.652 0.830 0.559 0.857 0.571 CB 0.924 8 residues pruned to eliminate duplicates Z: 13 12.523 1.905 0.497 0.567 1.000 0.583 CB 1.188 20 residues pruned to eliminate duplicates Z: 10 9.791 1.768 0.768 0.569 0.889 0.667 CB 1.099 10 residues pruned to eliminate duplicates Z: 16 12.977 1.858 0.451 0.622 0.867 0.533 CB 1.278 16 residues pruned to eliminate duplicates Z: 15 12.502 1.894 0.474 0.615 0.786 0.571 CB 1.365 15 residues pruned to eliminate duplicates Z: 12 16.506 1.815 1.099 0.539 0.909 0.636 CB 1.383 12 residues pruned to eliminate duplicates Z: 14 12.884 1.956 0.569 0.585 0.769 0.538 CB 1.396 14 residues pruned to eliminate duplicates Z: 13 11.470 1.755 0.799 0.562 0.750 0.583 CB 1.316 13 residues pruned to eliminate duplicates Z: 18 11.946 1.876 0.487 0.577 0.765 0.529 CB 1.261 18 residues pruned to eliminate duplicates Z: 24 20.210 1.973 0.587 0.631 0.870 0.783 CB 1.369 39 residues pruned to eliminate duplicates Z: 7 3.055 1.180 0.538 0.398 0.833 0.500 CA 0.918 Z: 7 3.405 1.221 0.562 0.454 1.000 0.667 N 0.764 Z: 14 18.012 1.949 0.742 0.645 1.000 0.462 CA 1.285 11 residues pruned to eliminate duplicates Z: 12 21.271 2.036 0.845 0.811 1.000 0.455 CA 1.303 14 residues pruned to eliminate duplicates Z: 11 14.358 2.010 0.686 0.694 1.000 0.700 CA 1.121 11 residues pruned to eliminate duplicates Z: 13 14.410 2.129 0.519 0.562 0.833 0.417 CA 1.453 13 residues pruned to eliminate duplicates Z: 15 15.835 1.993 0.579 0.588 0.857 0.500 CB 1.442 15 residues pruned to eliminate duplicates Z: 14 17.217 2.029 0.849 0.540 0.846 0.385 CA 1.446 14 residues pruned to eliminate duplicates Z: 14 15.562 1.962 0.782 0.542 0.846 0.462 CB 1.400 14 residues pruned to eliminate duplicates Z: 18 17.722 2.011 0.653 0.496 0.941 0.353 CB 1.380 12 residues pruned to eliminate duplicates Z: 11 20.889 2.034 0.925 0.855 1.000 0.700 CA 1.245 14 residues pruned to eliminate duplicates Z: 13 18.091 1.790 1.012 0.902 1.000 0.667 CA 1.034 13 residues pruned to eliminate duplicates Z: 16 21.019 2.094 0.712 0.529 1.000 0.267 CB 1.472 14 residues pruned to eliminate duplicates Z: 13 20.059 2.058 0.952 0.591 0.917 0.333 CB 1.441 13 residues pruned to eliminate duplicates Z: 18 19.012 1.982 0.648 0.537 1.000 0.353 CB 1.362 18 residues pruned to eliminate duplicates 322 residues left after pruning, divided into chains as follows: A: 9 B: 12 C: 6 D: 20 E: 21 F: 8 G: 6 H: 7 I: 54 J: 11 K: 32 L: 19 M: 49 N: 9 O: 22 P: 17 Q: 7 R: 13 CC for partial structure against native data = 28.13 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.464, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.528, Connect. = 0.702 for dens.mod. cycle 2 = 0.300, Contrast = 0.599, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.596, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.596, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.596, Connect. = 0.742 for dens.mod. cycle 6 = 0.300, Contrast = 0.596, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.595, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.595, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.594, Connect. = 0.749 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 504 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 24.995 2.118 0.695 0.873 1.000 0.688 CB 1.268 B: 16 21.272 2.149 0.488 0.879 0.867 0.600 CA 1.437 16 residues pruned to eliminate duplicates C: 10 18.331 2.227 0.371 0.864 1.000 0.889 CB 1.468 D: 11 18.223 2.138 0.583 0.780 1.000 0.800 CA 1.330 E: 23 26.358 2.181 0.649 0.668 0.864 0.773 CB 1.548 10 residues pruned to eliminate duplicates F: 28 22.136 2.006 0.488 0.495 0.889 0.630 CB 1.614 28 residues pruned to eliminate duplicates G: 10 22.416 2.216 0.622 0.785 1.000 0.778 CA 1.618 11 residues pruned to eliminate duplicates H: 18 30.769 2.250 0.667 0.704 0.941 0.706 CB 1.756 20 residues pruned to eliminate duplicates I: 10 23.155 2.250 0.750 0.789 0.889 0.778 CB 1.711 10 residues pruned to eliminate duplicates J: 10 15.872 2.127 0.540 0.810 0.889 0.778 CA 1.388 K: 15 28.005 2.253 0.634 0.911 0.929 0.929 CA 1.552 16 residues pruned to eliminate duplicates L: 7 9.846 1.801 0.592 0.846 0.833 0.833 O 1.250 7 residues pruned to eliminate duplicates M: 13 19.447 2.026 0.473 0.890 1.000 0.917 CA 1.353 N: 11 20.871 2.153 0.948 0.758 1.000 0.600 CB 1.251 10 residues pruned to eliminate duplicates O: 11 7.156 1.927 0.292 0.410 0.900 0.700 CB 1.110 P: 13 16.250 2.007 0.200 0.888 1.000 0.917 CA 1.403 13 residues pruned to eliminate duplicates Q: 12 18.818 2.090 0.538 0.748 0.909 0.636 CB 1.556 12 residues pruned to eliminate duplicates R: 10 11.969 1.985 0.315 0.794 0.889 0.778 CA 1.328 S: 16 28.671 2.085 0.696 0.894 1.000 0.867 CA 1.502 16 residues pruned to eliminate duplicates T: 10 20.622 2.099 0.641 0.822 1.000 0.778 CB 1.509 U: 12 20.430 1.976 0.618 0.785 1.000 0.545 CB 1.500 10 residues pruned to eliminate duplicates V: 8 11.342 2.038 0.325 0.550 0.857 0.714 N 1.763 W: 17 27.492 2.116 0.850 0.883 1.000 0.750 CB 1.270 17 residues pruned to eliminate duplicates X: 7 5.061 2.100 -0.217 0.653 1.000 1.000 CB 1.090 Y: 13 24.657 2.058 0.677 0.878 0.917 0.417 CB 1.633 Z: 17 20.327 2.114 0.419 0.809 0.875 0.812 CB 1.480 17 residues pruned to eliminate duplicates Z: 13 6.274 1.880 0.662 0.303 0.667 0.417 N 1.083 Z: 17 32.179 2.112 0.940 0.891 1.000 0.812 CA 1.412 16 residues pruned to eliminate duplicates Z: 21 27.110 2.241 0.488 0.649 0.900 0.800 CB 1.757 21 residues pruned to eliminate duplicates Z: 13 28.296 2.101 0.626 0.876 1.000 0.417 CB 1.737 13 residues pruned to eliminate duplicates Z: 10 20.752 2.132 0.624 0.807 1.000 0.444 CA 1.528 11 residues pruned to eliminate duplicates Z: 7 3.427 1.709 0.288 0.445 0.667 0.333 CB 1.009 Z: 12 14.525 1.750 0.283 0.878 1.000 0.909 CA 1.415 Z: 19 11.359 1.877 0.642 0.441 0.833 0.500 CB 1.108 8 residues pruned to eliminate duplicates Z: 11 16.073 2.005 0.599 0.793 1.000 0.700 CB 1.226 11 residues pruned to eliminate duplicates Z: 14 17.791 2.031 0.580 0.828 1.000 0.692 CB 1.158 10 residues pruned to eliminate duplicates Z: 11 16.935 2.075 0.609 0.897 1.000 1.000 CA 1.149 Z: 20 20.992 1.963 0.740 0.596 0.842 0.632 CA 1.528 Z: 6 2.654 1.680 0.784 0.292 0.600 0.600 CB 0.833 Z: 10 18.258 2.191 0.762 0.924 1.000 1.000 CA 1.107 11 residues pruned to eliminate duplicates Z: 7 20.958 2.169 0.770 0.761 1.000 0.833 CA 1.768 8 residues pruned to eliminate duplicates Z: 22 19.947 1.910 0.375 0.626 0.952 0.762 CA 1.545 12 residues pruned to eliminate duplicates Z: 14 25.907 2.027 0.532 0.924 1.000 0.769 CA 1.625 13 residues pruned to eliminate duplicates Z: 10 13.307 1.957 0.255 0.858 1.000 0.889 CA 1.330 10 residues pruned to eliminate duplicates Z: 7 5.361 1.779 0.587 0.394 0.667 0.500 O 1.301 Z: 14 29.864 2.048 0.702 0.896 1.000 0.538 CA 1.702 14 residues pruned to eliminate duplicates Z: 14 28.841 2.296 0.753 0.930 1.000 0.769 CB 1.390 14 residues pruned to eliminate duplicates Z: 29 30.314 2.138 0.651 0.645 0.929 0.679 CB 1.526 17 residues pruned to eliminate duplicates Z: 10 13.316 1.954 0.382 0.861 0.889 0.667 CB 1.359 11 residues pruned to eliminate duplicates Z: 13 20.683 2.000 0.372 0.850 1.000 0.667 CA 1.613 13 residues pruned to eliminate duplicates Z: 14 19.354 2.024 0.367 0.790 0.923 0.846 CA 1.630 14 residues pruned to eliminate duplicates Z: 12 18.309 1.952 0.686 0.764 0.909 0.636 CB 1.460 12 residues pruned to eliminate duplicates Z: 20 16.993 1.986 0.237 0.711 0.842 0.789 CB 1.556 20 residues pruned to eliminate duplicates Z: 9 20.124 2.256 1.040 0.876 1.000 0.875 CA 1.123 9 residues pruned to eliminate duplicates Z: 14 22.732 1.887 0.738 0.792 1.000 0.615 CA 1.488 14 residues pruned to eliminate duplicates Z: 13 25.633 2.110 0.437 0.901 1.000 0.583 N 1.741 13 residues pruned to eliminate duplicates Z: 29 17.590 1.954 0.404 0.506 0.893 0.393 CB 1.349 23 residues pruned to eliminate duplicates Z: 10 19.876 2.000 0.540 0.878 1.000 0.667 CA 1.561 10 residues pruned to eliminate duplicates Z: 11 7.170 1.896 0.257 0.414 0.900 0.600 CB 1.157 11 residues pruned to eliminate duplicates Z: 7 15.806 2.076 0.501 0.775 1.000 0.833 CA 1.625 7 residues pruned to eliminate duplicates Z: 9 12.082 1.777 0.765 0.517 0.875 0.750 N 1.531 8 residues pruned to eliminate duplicates Z: 29 32.006 2.124 0.629 0.647 0.929 0.607 CB 1.642 29 residues pruned to eliminate duplicates Z: 12 20.535 2.124 0.443 0.900 1.000 0.727 CA 1.443 12 residues pruned to eliminate duplicates Z: 13 19.966 2.041 0.532 0.880 1.000 0.833 CA 1.336 13 residues pruned to eliminate duplicates Z: 17 32.448 2.121 0.714 0.837 1.000 0.750 CA 1.669 13 residues pruned to eliminate duplicates Z: 10 23.629 2.062 0.889 0.848 1.000 0.778 CA 1.500 10 residues pruned to eliminate duplicates Z: 26 20.920 2.053 0.541 0.459 0.880 0.640 CB 1.567 29 residues pruned to eliminate duplicates Z: 14 10.100 1.831 0.495 0.599 0.769 0.615 CA 1.211 14 residues pruned to eliminate duplicates Z: 12 8.225 1.797 0.503 0.419 0.727 0.545 N 1.375 12 residues pruned to eliminate duplicates Z: 17 25.639 2.104 0.908 0.848 0.875 0.688 CB 1.354 17 residues pruned to eliminate duplicates Z: 12 7.033 1.769 0.409 0.405 0.818 0.545 CB 1.149 Z: 17 24.163 2.068 0.799 0.860 0.938 0.750 CB 1.274 17 residues pruned to eliminate duplicates Z: 13 29.423 2.096 0.912 0.915 0.917 0.583 CB 1.633 13 residues pruned to eliminate duplicates Z: 11 11.707 1.844 0.509 0.532 0.900 0.500 N 1.433 11 residues pruned to eliminate duplicates Z: 13 19.869 2.002 0.372 0.901 1.000 0.833 CA 1.490 13 residues pruned to eliminate duplicates Z: 11 19.322 2.034 0.901 0.879 1.000 0.700 CA 1.146 11 residues pruned to eliminate duplicates Z: 24 25.711 2.107 0.678 0.530 0.870 0.696 CA 1.693 26 residues pruned to eliminate duplicates Z: 12 11.513 1.679 0.856 0.537 0.909 0.636 N 1.182 Z: 11 16.821 1.991 0.456 0.747 1.000 0.600 CB 1.473 11 residues pruned to eliminate duplicates Z: 10 15.272 1.980 0.510 0.820 0.889 0.444 CB 1.452 10 residues pruned to eliminate duplicates Z: 9 2.292 1.593 -0.098 0.550 0.875 0.500 CB 0.614 9 residues pruned to eliminate duplicates Z: 9 4.464 1.804 -0.077 0.588 0.875 0.625 CB 0.995 Z: 16 21.199 1.870 0.559 0.911 1.000 0.933 CB 1.330 15 residues pruned to eliminate duplicates Z: 10 15.679 2.048 0.214 0.859 1.000 0.667 CB 1.547 11 residues pruned to eliminate duplicates Z: 16 25.230 2.175 0.647 0.892 0.933 0.867 CB 1.400 17 residues pruned to eliminate duplicates Z: 25 29.028 2.026 0.502 0.680 1.000 0.792 CA 1.651 21 residues pruned to eliminate duplicates Z: 20 15.826 1.967 0.627 0.429 0.947 0.632 CB 1.290 22 residues pruned to eliminate duplicates Z: 9 10.313 2.088 -0.109 0.878 1.000 0.750 CA 1.422 9 residues pruned to eliminate duplicates Z: 9 7.645 1.760 0.505 0.675 0.875 0.750 CB 0.992 Z: 7 4.895 1.587 0.023 0.524 1.000 0.667 CB 1.202 5 residues pruned to eliminate duplicates Z: 13 22.592 2.065 0.763 0.853 0.917 0.667 CA 1.444 13 residues pruned to eliminate duplicates Z: 10 6.475 1.910 0.309 0.279 0.889 0.556 CA 1.247 8 residues pruned to eliminate duplicates Z: 11 14.851 2.034 0.361 0.827 1.000 0.800 CB 1.279 11 residues pruned to eliminate duplicates Z: 9 10.100 1.677 0.463 0.589 1.000 0.750 CB 1.336 8 residues pruned to eliminate duplicates Z: 13 25.573 2.065 0.845 0.869 0.917 0.500 CA 1.545 13 residues pruned to eliminate duplicates Z: 11 15.571 2.065 0.504 0.887 1.000 0.900 CA 1.143 10 residues pruned to eliminate duplicates Z: 27 36.458 2.220 0.748 0.752 0.962 0.615 CB 1.531 29 residues pruned to eliminate duplicates Z: 10 13.120 2.026 0.643 0.863 0.889 0.778 CB 1.085 10 residues pruned to eliminate duplicates Z: 10 10.539 1.939 0.124 0.894 1.000 0.889 CA 1.156 10 residues pruned to eliminate duplicates Z: 7 9.302 1.631 0.398 0.710 1.000 0.833 CA 1.376 Z: 13 22.720 2.065 0.660 0.864 1.000 0.833 CA 1.403 13 residues pruned to eliminate duplicates Z: 8 14.251 1.894 0.894 0.650 0.857 0.857 CA 1.523 8 residues pruned to eliminate duplicates Z: 11 7.534 1.642 0.306 0.854 0.900 0.600 CB 0.911 11 residues pruned to eliminate duplicates Z: 12 10.839 1.795 0.272 0.783 0.909 0.818 CB 1.227 12 residues pruned to eliminate duplicates Z: 8 11.848 2.025 0.573 0.720 1.000 0.857 CB 1.152 8 residues pruned to eliminate duplicates Z: 13 25.284 2.023 0.726 0.863 1.000 0.833 N 1.533 13 residues pruned to eliminate duplicates Z: 10 19.616 2.067 0.482 0.856 1.000 0.667 CB 1.574 10 residues pruned to eliminate duplicates Z: 10 8.932 1.751 0.745 0.563 0.778 0.778 CB 1.178 Z: 19 14.777 1.926 0.608 0.523 0.944 0.556 CB 1.165 19 residues pruned to eliminate duplicates Z: 17 26.595 2.132 0.490 0.889 0.938 0.750 CA 1.607 17 residues pruned to eliminate duplicates Z: 8 4.388 1.691 -0.005 0.571 0.857 0.714 CB 1.074 8 residues pruned to eliminate duplicates Z: 14 22.272 1.957 0.801 0.876 0.923 0.846 CA 1.380 14 residues pruned to eliminate duplicates Z: 18 22.791 2.000 0.508 0.723 0.882 0.765 CA 1.698 18 residues pruned to eliminate duplicates Z: 14 22.697 1.985 0.428 0.889 1.000 0.846 CA 1.599 14 residues pruned to eliminate duplicates Z: 10 12.253 2.135 0.101 0.826 0.889 0.667 CA 1.475 10 residues pruned to eliminate duplicates Z: 10 12.577 1.897 0.350 0.772 1.000 0.556 CB 1.288 10 residues pruned to eliminate duplicates Z: 13 20.287 2.235 0.595 0.540 0.917 0.833 CB 1.724 13 residues pruned to eliminate duplicates Z: 8 16.578 1.949 0.843 0.755 1.000 0.429 CB 1.390 Z: 18 16.117 1.916 0.472 0.515 1.000 0.588 CB 1.365 8 residues pruned to eliminate duplicates Z: 10 16.716 2.066 0.388 0.865 1.000 0.667 CA 1.423 10 residues pruned to eliminate duplicates Z: 10 11.289 1.983 0.098 0.884 0.889 0.556 CA 1.404 10 residues pruned to eliminate duplicates Z: 6 4.112 1.779 0.185 0.575 0.800 0.600 CB 1.014 Z: 12 18.579 1.880 0.589 0.840 1.000 0.909 CB 1.400 12 residues pruned to eliminate duplicates Z: 10 17.481 2.002 0.622 0.896 1.000 0.333 CA 1.285 10 residues pruned to eliminate duplicates Z: 10 13.966 1.992 0.101 0.872 1.000 0.889 CA 1.546 10 residues pruned to eliminate duplicates Z: 8 6.364 1.778 0.171 0.446 1.000 0.714 CA 1.222 8 residues pruned to eliminate duplicates Z: 9 12.287 1.806 0.475 0.768 1.000 0.875 CB 1.286 9 residues pruned to eliminate duplicates Z: 7 4.442 1.861 0.058 0.514 0.833 0.500 CB 1.090 Z: 6 7.240 1.661 0.355 0.751 1.000 0.800 CA 1.149 Z: 15 5.923 1.680 0.136 0.355 0.786 0.643 CB 1.234 15 residues pruned to eliminate duplicates Z: 27 22.364 2.032 0.533 0.556 0.885 0.615 CB 1.508 25 residues pruned to eliminate duplicates Z: 7 11.918 1.984 0.304 0.719 1.000 1.000 CB 1.542 9 residues pruned to eliminate duplicates Z: 19 20.826 1.920 0.575 0.695 0.889 0.667 CA 1.528 19 residues pruned to eliminate duplicates Z: 11 6.907 1.761 0.351 0.659 1.000 0.500 CB 0.792 Z: 24 23.453 2.037 0.582 0.660 0.870 0.609 CB 1.505 24 residues pruned to eliminate duplicates Z: 21 8.969 1.854 0.243 0.471 0.900 0.700 CB 0.996 14 residues pruned to eliminate duplicates Z: 8 3.411 1.664 0.162 0.349 0.714 0.429 N 1.099 8 residues pruned to eliminate duplicates Z: 10 19.568 2.179 0.678 0.918 1.000 0.667 CA 1.258 10 residues pruned to eliminate duplicates Z: 14 7.616 1.670 0.327 0.473 0.846 0.615 CB 1.157 11 residues pruned to eliminate duplicates Z: 7 5.698 1.571 0.917 0.472 0.833 0.500 CB 0.953 Z: 13 12.095 1.756 0.485 0.776 0.917 0.500 CB 1.145 13 residues pruned to eliminate duplicates Z: 8 5.088 1.716 0.591 0.354 0.571 0.571 CB 1.443 Z: 30 26.436 2.132 0.543 0.646 0.897 0.621 CB 1.453 30 residues pruned to eliminate duplicates Z: 10 10.204 1.798 0.377 0.598 0.889 0.667 CA 1.407 10 residues pruned to eliminate duplicates Z: 13 17.417 1.957 0.636 0.745 0.917 0.750 CB 1.376 13 residues pruned to eliminate duplicates Z: 6 2.357 1.690 -0.114 0.483 0.800 0.800 O 0.895 Z: 7 4.595 1.520 0.329 0.481 0.833 0.500 N 1.136 Z: 6 3.522 1.713 0.091 0.548 0.800 0.600 CB 1.006 6 residues pruned to eliminate duplicates Z: 9 8.045 1.753 0.279 0.383 1.000 0.500 O 1.436 Z: 22 25.248 2.154 0.535 0.622 0.905 0.667 CB 1.642 22 residues pruned to eliminate duplicates Z: 22 14.475 1.941 0.531 0.423 0.905 0.524 CB 1.273 20 residues pruned to eliminate duplicates Z: 13 9.070 1.750 0.315 0.595 0.917 0.583 CB 1.133 13 residues pruned to eliminate duplicates Z: 10 17.653 2.108 0.696 0.902 1.000 0.556 CB 1.174 12 residues pruned to eliminate duplicates Z: 12 23.254 2.122 0.593 0.848 1.000 0.727 CA 1.539 11 residues pruned to eliminate duplicates Z: 10 14.817 1.943 0.300 0.824 1.000 0.667 CB 1.476 9 residues pruned to eliminate duplicates Z: 13 4.070 1.731 0.088 0.353 0.750 0.583 CB 0.975 13 residues pruned to eliminate duplicates Z: 8 2.129 1.472 0.795 0.203 0.571 0.571 CB 0.758 Z: 38 22.691 1.876 0.464 0.493 0.919 0.541 CA 1.488 35 residues pruned to eliminate duplicates Z: 8 18.664 1.933 1.043 0.773 1.000 0.714 CB 1.404 8 residues pruned to eliminate duplicates Z: 38 22.594 1.899 0.438 0.523 0.892 0.541 CB 1.490 38 residues pruned to eliminate duplicates Z: 11 13.987 2.022 0.501 0.805 1.000 0.700 CA 1.116 10 residues pruned to eliminate duplicates Z: 6 2.632 1.307 0.392 0.439 0.800 0.400 CB 0.861 Z: 11 5.617 1.714 0.427 0.282 0.900 0.400 CB 1.033 11 residues pruned to eliminate duplicates Z: 9 4.343 1.533 0.610 0.445 0.625 0.625 CB 1.053 Z: 28 22.349 1.945 0.661 0.586 0.852 0.741 CB 1.439 28 residues pruned to eliminate duplicates Z: 7 12.710 2.010 0.844 0.834 0.667 0.667 N 1.574 7 residues pruned to eliminate duplicates Z: 8 5.110 1.805 -0.074 0.668 0.857 0.429 CB 1.154 Z: 6 5.190 1.545 0.343 0.338 1.000 0.600 C 1.334 Z: 6 5.937 1.667 0.375 0.625 1.000 0.800 CB 1.030 6 residues pruned to eliminate duplicates Z: 14 21.163 1.975 0.345 0.907 1.000 0.923 CA 1.569 14 residues pruned to eliminate duplicates Z: 7 11.266 1.862 0.609 0.661 0.833 0.667 O 1.587 Z: 8 12.059 1.947 0.561 0.710 1.000 1.000 CB 1.239 8 residues pruned to eliminate duplicates Z: 19 19.392 2.002 0.524 0.606 0.944 0.556 CB 1.434 19 residues pruned to eliminate duplicates Z: 11 14.235 1.927 0.512 0.848 1.000 0.800 CA 1.146 11 residues pruned to eliminate duplicates Z: 18 30.533 2.058 1.078 0.833 0.941 0.882 CB 1.380 17 residues pruned to eliminate duplicates Z: 37 22.208 1.931 0.400 0.497 0.917 0.583 CB 1.499 28 residues pruned to eliminate duplicates Z: 10 5.994 1.428 0.881 0.418 0.778 0.667 CB 1.042 Z: 9 6.898 1.705 0.376 0.488 1.000 0.625 CA 1.052 Z: 8 8.336 1.916 0.513 0.457 0.857 0.571 CB 1.325 Z: 6 7.096 1.853 0.175 0.592 1.000 0.400 CA 1.335 Z: 21 19.365 2.052 0.604 0.443 0.900 0.650 CB 1.549 21 residues pruned to eliminate duplicates Z: 16 29.504 2.201 0.877 0.908 0.867 0.667 CB 1.511 16 residues pruned to eliminate duplicates Z: 9 4.251 1.819 -0.036 0.593 0.875 0.500 CB 0.897 Z: 6 4.225 1.723 0.082 0.581 0.800 0.600 CB 1.172 6 residues pruned to eliminate duplicates 7 1.138 1.513 -0.014 0.478 0.667 0.333 CB 0.478 ? Z: 8 10.360 1.972 0.261 0.856 1.000 0.571 CA 1.162 8 residues pruned to eliminate duplicates Z: 16 20.494 2.103 0.741 0.798 0.933 0.533 CB 1.192 16 residues pruned to eliminate duplicates Z: 20 11.631 1.780 0.516 0.384 0.895 0.579 CB 1.250 20 residues pruned to eliminate duplicates Z: 10 16.379 2.084 0.572 0.793 0.889 0.667 CA 1.450 10 residues pruned to eliminate duplicates Z: 6 4.995 1.707 0.138 0.434 1.000 0.600 CB 1.231 5 residues pruned to eliminate duplicates Z: 7 2.410 1.606 -0.105 0.609 0.833 0.667 CB 0.741 Z: 10 4.512 1.552 0.091 0.517 0.889 0.444 CB 0.983 Z: 25 28.357 2.193 0.672 0.682 0.875 0.542 CA 1.527 25 residues pruned to eliminate duplicates Z: 10 17.305 2.097 0.537 0.806 0.889 0.667 CB 1.542 10 residues pruned to eliminate duplicates Z: 25 21.976 2.031 0.536 0.549 0.917 0.708 CA 1.496 25 residues pruned to eliminate duplicates Z: 20 21.225 1.986 0.334 0.673 1.000 0.789 CA 1.567 20 residues pruned to eliminate duplicates Z: 18 15.006 1.817 0.785 0.542 0.765 0.471 CB 1.409 18 residues pruned to eliminate duplicates Z: 10 8.847 1.804 0.536 0.308 0.889 0.667 CB 1.482 10 residues pruned to eliminate duplicates Z: 14 21.473 1.995 0.936 0.865 0.846 0.769 CA 1.335 14 residues pruned to eliminate duplicates Z: 11 21.595 2.054 0.694 0.854 1.000 0.600 CB 1.450 11 residues pruned to eliminate duplicates Z: 17 23.776 2.058 0.738 0.849 0.938 0.875 CB 1.314 17 residues pruned to eliminate duplicates Z: 10 8.820 1.771 0.731 0.868 0.667 0.556 CB 1.051 10 residues pruned to eliminate duplicates Z: 14 6.088 1.696 0.243 0.315 0.846 0.462 CB 1.161 14 residues pruned to eliminate duplicates Z: 10 9.299 1.879 0.331 0.368 1.000 0.556 CB 1.429 9 residues pruned to eliminate duplicates Z: 12 13.587 1.996 0.407 0.905 1.000 0.636 CB 1.038 12 residues pruned to eliminate duplicates Z: 11 10.466 1.761 0.584 0.412 0.900 0.600 O 1.446 6 residues pruned to eliminate duplicates Z: 22 12.264 1.889 0.448 0.425 0.905 0.524 CB 1.169 22 residues pruned to eliminate duplicates Z: 8 3.958 1.581 0.409 0.416 0.714 0.429 CB 1.026 8 residues pruned to eliminate duplicates Z: 6 2.105 1.194 0.491 0.350 0.800 0.600 N 0.778 Z: 22 11.920 1.850 0.400 0.520 0.762 0.524 CB 1.292 22 residues pruned to eliminate duplicates Z: 22 19.572 2.079 0.416 0.588 0.952 0.714 CB 1.401 22 residues pruned to eliminate duplicates Z: 7 3.977 1.406 0.883 0.294 0.667 0.500 CB 1.159 Z: 18 19.323 1.994 0.476 0.738 0.882 0.765 CA 1.458 18 residues pruned to eliminate duplicates Z: 13 9.029 1.806 0.341 0.518 1.000 0.750 CB 1.057 13 residues pruned to eliminate duplicates Z: 7 7.205 1.660 0.328 0.863 1.000 0.667 CB 0.979 7 residues pruned to eliminate duplicates Z: 7 3.755 1.858 0.302 0.360 0.833 0.667 CB 0.884 Z: 10 18.448 2.230 0.847 0.899 1.000 0.778 CA 1.067 10 residues pruned to eliminate duplicates Z: 10 8.431 1.813 0.513 0.556 0.778 0.667 CB 1.247 Z: 6 6.363 1.552 0.446 0.656 1.000 0.800 CB 1.097 6 residues pruned to eliminate duplicates Z: 29 26.456 2.103 0.712 0.677 0.893 0.571 CB 1.321 29 residues pruned to eliminate duplicates Z: 8 9.882 1.795 0.382 0.730 0.857 0.857 N 1.428 8 residues pruned to eliminate duplicates Z: 9 10.713 1.906 0.557 0.795 0.750 0.625 CB 1.314 9 residues pruned to eliminate duplicates Z: 8 15.260 2.135 0.315 0.866 1.000 0.857 CA 1.504 9 residues pruned to eliminate duplicates Z: 12 6.279 1.846 0.244 0.518 0.818 0.636 CB 0.991 12 residues pruned to eliminate duplicates Z: 10 13.373 2.105 0.729 0.923 1.000 1.000 CA 0.861 10 residues pruned to eliminate duplicates Z: 8 6.420 1.570 0.276 0.695 0.857 0.714 N 1.182 Z: 6 11.184 1.800 0.606 0.884 1.000 1.000 CB 1.250 6 residues pruned to eliminate duplicates Z: 16 24.084 2.149 0.622 0.902 0.933 0.800 CB 1.363 16 residues pruned to eliminate duplicates 7 1.241 1.373 0.639 0.304 0.500 0.333 CB 0.560 ? Z: 10 6.436 1.762 0.262 0.504 0.778 0.556 CB 1.236 10 residues pruned to eliminate duplicates Z: 9 4.896 1.655 0.456 0.445 0.750 0.500 CB 1.013 7 residues pruned to eliminate duplicates Z: 10 8.438 1.832 0.765 0.537 0.889 0.667 CB 0.943 10 residues pruned to eliminate duplicates Z: 10 15.268 1.809 0.318 0.835 1.000 0.667 CA 1.600 10 residues pruned to eliminate duplicates Z: 6 7.883 1.884 0.712 0.342 1.000 0.200 CB 1.298 Z: 8 3.903 1.500 0.579 0.347 0.714 0.429 CB 1.029 Z: 7 3.902 1.415 0.507 0.481 1.000 0.500 N 0.761 Z: 32 14.663 1.805 0.509 0.388 0.871 0.516 CB 1.250 32 residues pruned to eliminate duplicates Z: 7 3.570 1.401 0.430 0.376 1.000 0.667 CB 0.830 Z: 22 15.848 1.798 0.443 0.519 0.857 0.524 CB 1.527 22 residues pruned to eliminate duplicates Z: 15 11.787 1.909 0.244 0.452 1.000 0.500 N 1.393 15 residues pruned to eliminate duplicates Z: 13 19.273 2.007 0.549 0.860 0.917 0.667 CB 1.435 13 residues pruned to eliminate duplicates Z: 7 6.502 1.634 0.531 0.530 0.833 0.500 CA 1.236 6 residues pruned to eliminate duplicates Z: 16 11.622 2.037 0.318 0.336 0.933 0.533 CB 1.432 16 residues pruned to eliminate duplicates 6 1.899 1.193 0.161 0.497 0.600 0.600 O 1.025 ? Z: 10 14.957 2.056 0.453 0.845 1.000 0.889 CA 1.241 10 residues pruned to eliminate duplicates Z: 10 15.882 2.055 0.569 0.765 1.000 0.444 CB 1.298 10 residues pruned to eliminate duplicates Z: 32 16.628 1.903 0.327 0.492 0.806 0.548 CB 1.478 32 residues pruned to eliminate duplicates Z: 13 6.743 1.650 0.271 0.560 0.917 0.667 CB 0.955 13 residues pruned to eliminate duplicates Z: 6 3.330 1.551 -0.003 0.549 0.800 0.800 CB 1.147 6 residues pruned to eliminate duplicates Z: 10 6.935 1.739 0.425 0.348 0.889 0.556 CB 1.237 9 residues pruned to eliminate duplicates Z: 9 3.913 1.356 0.046 0.459 0.875 0.375 N 1.161 Z: 9 13.988 1.726 0.703 0.848 1.000 0.750 CA 1.248 9 residues pruned to eliminate duplicates Z: 10 4.156 1.375 0.770 0.260 0.778 0.333 N 0.963 Z: 6 6.484 1.796 0.602 0.617 0.800 0.800 CB 1.128 Z: 7 2.298 1.405 -0.089 0.425 0.833 0.667 CB 0.951 Z: 8 3.471 1.401 0.120 0.638 0.857 0.857 CB 0.857 9 residues pruned to eliminate duplicates Z: 6 2.339 1.691 0.172 0.371 0.800 0.600 CB 0.758 Z: 6 2.694 1.545 0.148 0.369 0.800 0.600 CB 0.977 Z: 8 3.535 1.694 0.065 0.455 0.714 0.286 N 1.085 Z: 10 4.357 1.677 0.138 0.565 0.667 0.222 CB 1.071 10 residues pruned to eliminate duplicates Z: 11 12.221 2.015 0.273 0.788 0.900 0.700 CB 1.301 11 residues pruned to eliminate duplicates Z: 21 11.901 1.873 0.439 0.385 0.850 0.400 CB 1.314 21 residues pruned to eliminate duplicates Z: 8 7.075 1.584 0.464 0.566 0.857 0.714 O 1.262 7 residues pruned to eliminate duplicates Z: 9 18.873 2.157 0.735 0.852 1.000 0.750 CA 1.319 9 residues pruned to eliminate duplicates Z: 13 18.855 2.019 0.731 0.852 0.833 0.583 CA 1.383 13 residues pruned to eliminate duplicates Z: 6 4.834 1.580 0.109 0.673 1.000 0.600 CA 1.053 Z: 9 10.609 1.808 0.442 0.618 0.875 0.625 N 1.471 9 residues pruned to eliminate duplicates Z: 16 12.940 1.929 0.406 0.619 0.867 0.600 CA 1.269 16 residues pruned to eliminate duplicates Z: 13 11.976 1.982 0.454 0.753 0.750 0.500 CB 1.276 13 residues pruned to eliminate duplicates Z: 11 3.286 1.475 0.238 0.369 0.700 0.500 CB 0.936 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 13.568 2.003 0.374 0.864 1.000 0.444 CA 1.205 9 residues pruned to eliminate duplicates Z: 9 16.593 2.102 0.450 0.814 1.000 0.625 CA 1.465 9 residues pruned to eliminate duplicates Z: 9 12.427 2.134 0.289 0.749 0.875 0.750 CB 1.461 9 residues pruned to eliminate duplicates Z: 10 16.231 1.998 0.460 0.778 1.000 0.556 CA 1.451 9 residues pruned to eliminate duplicates Z: 10 13.316 2.037 0.380 0.819 1.000 0.222 CA 1.197 10 residues pruned to eliminate duplicates Z: 11 14.755 1.960 0.469 0.645 0.900 0.500 CA 1.572 11 residues pruned to eliminate duplicates Z: 9 13.861 2.111 0.352 0.809 0.875 0.625 CA 1.499 8 residues pruned to eliminate duplicates Z: 6 4.118 1.362 0.294 0.442 1.000 0.800 CA 1.109 6 residues pruned to eliminate duplicates Z: 10 6.974 1.796 0.322 0.559 0.889 0.667 CB 1.040 10 residues pruned to eliminate duplicates Z: 19 7.921 1.671 0.328 0.337 0.778 0.444 CB 1.294 13 residues pruned to eliminate duplicates Z: 13 13.703 1.937 0.382 0.546 1.000 0.583 CB 1.413 13 residues pruned to eliminate duplicates Z: 9 12.618 1.909 0.514 0.622 1.000 0.375 CB 1.376 9 residues pruned to eliminate duplicates Z: 19 18.530 1.922 0.652 0.564 0.944 0.667 CB 1.370 19 residues pruned to eliminate duplicates Z: 19 12.951 1.924 0.214 0.461 0.944 0.500 CB 1.440 19 residues pruned to eliminate duplicates Z: 29 18.770 1.857 0.487 0.505 0.929 0.536 CB 1.377 29 residues pruned to eliminate duplicates Z: 8 12.260 1.802 0.503 0.700 1.000 0.286 CB 1.426 8 residues pruned to eliminate duplicates Z: 21 16.122 1.855 0.548 0.529 1.000 0.600 CB 1.219 21 residues pruned to eliminate duplicates Z: 24 13.305 1.739 0.417 0.427 0.913 0.522 CB 1.331 24 residues pruned to eliminate duplicates Z: 20 17.407 1.875 0.528 0.507 1.000 0.526 CB 1.383 20 residues pruned to eliminate duplicates Z: 28 17.910 1.895 0.347 0.478 0.963 0.556 CB 1.433 28 residues pruned to eliminate duplicates Z: 8 6.311 1.731 0.417 0.490 0.857 0.571 CB 1.147 8 residues pruned to eliminate duplicates Z: 19 12.471 1.867 0.385 0.506 0.833 0.500 CB 1.356 19 residues pruned to eliminate duplicates Z: 19 16.522 1.905 0.583 0.544 0.944 0.556 CB 1.309 19 residues pruned to eliminate duplicates Z: 34 14.294 1.770 0.389 0.456 0.970 0.758 CB 1.091 34 residues pruned to eliminate duplicates Z: 9 8.812 1.843 0.525 0.483 0.875 0.750 CB 1.289 9 residues pruned to eliminate duplicates Z: 21 15.919 1.931 0.556 0.530 0.950 0.600 CB 1.211 22 residues pruned to eliminate duplicates Z: 7 2.544 1.616 0.470 0.169 0.833 0.333 CB 0.784 7 residues pruned to eliminate duplicates Z: 11 8.370 1.838 0.754 0.411 0.900 0.600 CB 1.002 11 residues pruned to eliminate duplicates Z: 11 7.652 1.870 0.338 0.446 0.900 0.600 CB 1.137 11 residues pruned to eliminate duplicates Z: 21 16.051 1.921 0.680 0.465 0.900 0.700 CB 1.280 21 residues pruned to eliminate duplicates Z: 7 6.036 1.708 0.846 0.401 0.833 0.667 CA 1.041 7 residues pruned to eliminate duplicates Z: 22 12.111 1.893 0.513 0.375 0.905 0.667 CB 1.166 22 residues pruned to eliminate duplicates Z: 21 15.088 1.983 0.551 0.482 0.950 0.650 CB 1.175 21 residues pruned to eliminate duplicates Z: 6 3.583 1.365 0.518 0.314 0.800 0.600 C 1.187 4 residues pruned to eliminate duplicates Z: 7 5.133 1.567 0.827 0.380 0.833 0.833 CB 0.998 7 residues pruned to eliminate duplicates Z: 14 11.543 1.770 0.704 0.366 0.846 0.615 CB 1.449 12 residues pruned to eliminate duplicates Z: 7 10.528 1.847 0.427 0.682 1.000 0.667 CB 1.380 Z: 8 9.799 1.784 0.702 0.586 1.000 0.286 CB 1.123 27 residues pruned to eliminate duplicates Z: 7 8.023 1.803 0.522 0.577 1.000 0.500 CB 1.109 7 residues pruned to eliminate duplicates Z: 8 8.773 1.828 0.337 0.583 1.000 0.571 CB 1.252 8 residues pruned to eliminate duplicates Z: 11 7.312 1.568 0.539 0.444 0.900 0.400 CB 1.127 11 residues pruned to eliminate duplicates Z: 16 17.036 1.873 0.511 0.559 0.933 0.667 CA 1.572 16 residues pruned to eliminate duplicates Z: 21 17.256 1.972 0.272 0.599 0.900 0.750 CA 1.555 27 residues pruned to eliminate duplicates Z: 37 26.682 2.026 0.501 0.625 0.889 0.722 CB 1.462 37 residues pruned to eliminate duplicates Z: 6 4.316 1.598 0.860 0.429 1.000 1.000 CB 0.699 6 residues pruned to eliminate duplicates Z: 21 18.342 1.950 0.312 0.627 0.900 0.700 CA 1.581 21 residues pruned to eliminate duplicates Z: 22 17.219 1.970 0.094 0.647 0.952 0.714 CB 1.595 22 residues pruned to eliminate duplicates Z: 14 16.672 1.991 0.453 0.616 0.923 0.769 N 1.551 14 residues pruned to eliminate duplicates Z: 13 13.740 2.026 0.291 0.533 0.917 0.583 N 1.602 13 residues pruned to eliminate duplicates Z: 21 14.777 1.932 0.104 0.565 0.950 0.650 CB 1.532 21 residues pruned to eliminate duplicates Z: 25 21.659 1.950 0.438 0.583 0.958 0.792 CB 1.520 25 residues pruned to eliminate duplicates Z: 27 19.033 1.924 0.266 0.539 0.962 0.577 CA 1.534 27 residues pruned to eliminate duplicates Z: 19 24.109 2.078 0.365 0.692 1.000 0.889 CA 1.681 19 residues pruned to eliminate duplicates Z: 28 17.273 1.880 0.151 0.580 1.000 0.741 CB 1.423 28 residues pruned to eliminate duplicates Z: 21 17.627 1.913 0.371 0.658 0.900 0.700 CB 1.443 21 residues pruned to eliminate duplicates Z: 27 19.402 1.917 0.287 0.574 0.962 0.731 CB 1.493 27 residues pruned to eliminate duplicates Z: 26 20.720 1.979 0.308 0.600 0.920 0.680 CB 1.582 26 residues pruned to eliminate duplicates Z: 20 20.133 2.031 0.167 0.705 0.947 0.842 CB 1.706 20 residues pruned to eliminate duplicates Z: 25 18.911 1.920 0.258 0.577 1.000 0.625 CB 1.485 25 residues pruned to eliminate duplicates Z: 27 22.179 1.943 0.412 0.589 0.923 0.577 CB 1.577 27 residues pruned to eliminate duplicates Z: 36 30.473 2.039 0.479 0.645 0.943 0.571 CB 1.583 36 residues pruned to eliminate duplicates Z: 38 29.957 2.015 0.534 0.626 0.919 0.676 CB 1.539 36 residues pruned to eliminate duplicates Z: 12 15.819 1.985 0.784 0.808 0.909 0.455 CA 1.132 12 residues pruned to eliminate duplicates Z: 16 17.598 2.076 0.557 0.672 0.933 0.533 CA 1.284 16 residues pruned to eliminate duplicates Z: 19 16.523 1.922 0.489 0.596 0.944 0.611 CA 1.314 18 residues pruned to eliminate duplicates Z: 10 17.878 2.176 0.992 0.878 1.000 0.667 CA 0.998 10 residues pruned to eliminate duplicates Z: 17 19.350 1.964 0.739 0.643 0.938 0.750 CA 1.322 17 residues pruned to eliminate duplicates Z: 15 22.550 2.080 0.828 0.681 1.000 0.500 CA 1.342 15 residues pruned to eliminate duplicates Z: 19 22.055 1.979 0.811 0.623 0.944 0.333 CB 1.367 20 residues pruned to eliminate duplicates Z: 10 22.133 2.245 1.016 0.888 1.000 0.444 CA 1.175 10 residues pruned to eliminate duplicates Z: 20 19.889 1.959 0.721 0.567 0.895 0.421 CA 1.417 20 residues pruned to eliminate duplicates Z: 13 19.995 1.999 1.211 0.697 0.917 0.333 CA 1.190 13 residues pruned to eliminate duplicates Z: 11 21.944 2.147 0.977 0.810 1.000 0.700 CA 1.248 11 residues pruned to eliminate duplicates Z: 34 30.134 2.028 0.682 0.692 0.909 0.697 CA 1.419 35 residues pruned to eliminate duplicates Z: 16 19.614 2.003 0.617 0.722 1.000 0.800 CA 1.279 16 residues pruned to eliminate duplicates Z: 21 19.731 1.963 0.553 0.616 0.900 0.550 CA 1.441 21 residues pruned to eliminate duplicates Z: 26 22.572 1.987 0.690 0.636 0.800 0.480 CA 1.478 25 residues pruned to eliminate duplicates Z: 14 20.906 1.978 0.804 0.859 0.846 0.615 CA 1.414 14 residues pruned to eliminate duplicates Z: 13 25.295 2.085 0.766 0.839 1.000 0.583 CA 1.481 14 residues pruned to eliminate duplicates Z: 13 26.939 2.074 1.014 0.894 0.917 0.500 CA 1.457 13 residues pruned to eliminate duplicates Z: 13 25.268 2.061 0.869 0.850 0.917 0.500 CA 1.530 13 residues pruned to eliminate duplicates Z: 16 29.997 2.185 0.620 0.733 1.000 0.600 CB 1.775 16 residues pruned to eliminate duplicates Z: 19 25.341 2.042 0.721 0.647 0.944 0.556 CA 1.568 19 residues pruned to eliminate duplicates Z: 19 27.384 2.040 0.874 0.628 0.944 0.556 CA 1.584 19 residues pruned to eliminate duplicates Z: 19 26.597 2.060 0.734 0.644 0.944 0.611 CA 1.625 19 residues pruned to eliminate duplicates Z: 18 27.892 2.063 0.818 0.678 0.941 0.471 CA 1.627 18 residues pruned to eliminate duplicates Z: 12 15.636 1.965 0.686 0.662 0.818 0.636 CB 1.497 12 residues pruned to eliminate duplicates Z: 12 13.164 1.949 0.383 0.605 0.909 0.545 CB 1.466 12 residues pruned to eliminate duplicates Z: 13 10.321 1.851 0.326 0.590 0.833 0.500 CB 1.336 13 residues pruned to eliminate duplicates Z: 12 18.367 1.876 0.880 0.759 0.909 0.636 CB 1.372 12 residues pruned to eliminate duplicates Z: 12 15.980 1.941 0.596 0.648 0.909 0.545 CB 1.490 12 residues pruned to eliminate duplicates Z: 11 14.152 1.939 0.690 0.683 0.800 0.600 CB 1.442 11 residues pruned to eliminate duplicates Z: 11 15.194 1.963 0.682 0.663 0.800 0.500 CA 1.564 11 residues pruned to eliminate duplicates Z: 13 15.692 1.879 0.662 0.662 0.917 0.667 CB 1.362 13 residues pruned to eliminate duplicates Z: 11 12.922 2.004 0.588 0.726 0.800 0.400 CB 1.309 11 residues pruned to eliminate duplicates Z: 9 14.303 1.923 0.533 0.672 1.000 0.750 CA 1.463 9 residues pruned to eliminate duplicates Z: 7 5.886 1.569 0.605 0.395 1.000 0.833 CA 1.066 6 1.013 1.171 0.075 0.371 1.000 0.400 N 0.413 ? Z: 6 2.564 1.570 0.352 0.280 0.800 0.600 CB 0.866 6 residues pruned to eliminate duplicates Z: 37 23.888 1.958 0.520 0.473 0.944 0.611 CA 1.456 37 residues pruned to eliminate duplicates Z: 42 20.389 1.941 0.504 0.431 0.878 0.610 CB 1.334 41 residues pruned to eliminate duplicates Z: 12 18.155 2.136 0.661 0.598 1.000 0.636 CB 1.405 12 residues pruned to eliminate duplicates Z: 27 18.045 1.970 0.391 0.454 0.962 0.731 CB 1.408 27 residues pruned to eliminate duplicates Z: 40 21.745 1.880 0.491 0.458 0.897 0.590 CA 1.445 56 residues pruned to eliminate duplicates Z: 29 20.108 1.934 0.435 0.467 0.964 0.464 CA 1.469 29 residues pruned to eliminate duplicates Z: 37 21.819 1.941 0.544 0.494 0.861 0.639 CB 1.418 43 residues pruned to eliminate duplicates Z: 15 18.802 2.008 0.736 0.753 1.000 0.357 CB 1.151 15 residues pruned to eliminate duplicates Z: 22 22.250 2.044 0.561 0.529 1.000 0.571 CA 1.478 22 residues pruned to eliminate duplicates Z: 20 14.952 1.958 0.392 0.443 1.000 0.474 CA 1.334 20 residues pruned to eliminate duplicates Z: 12 18.036 2.183 0.693 0.600 0.909 0.545 CA 1.471 12 residues pruned to eliminate duplicates Z: 25 18.044 2.001 0.532 0.417 0.917 0.542 CB 1.429 25 residues pruned to eliminate duplicates Z: 28 20.363 1.948 0.432 0.499 0.963 0.519 CB 1.460 28 residues pruned to eliminate duplicates Z: 36 26.621 1.967 0.599 0.496 0.971 0.657 CA 1.478 36 residues pruned to eliminate duplicates Z: 14 28.341 2.021 0.659 0.919 1.000 0.538 CA 1.652 14 residues pruned to eliminate duplicates Z: 14 29.174 2.038 0.709 0.891 1.000 0.692 CA 1.670 14 residues pruned to eliminate duplicates Z: 13 28.638 2.112 0.642 0.894 1.000 0.750 CB 1.709 13 residues pruned to eliminate duplicates Z: 18 25.502 2.013 0.592 0.731 0.941 0.471 CB 1.666 18 residues pruned to eliminate duplicates Z: 18 22.874 2.075 0.712 0.649 0.824 0.471 CB 1.650 18 residues pruned to eliminate duplicates Z: 19 25.518 2.005 0.758 0.700 0.889 0.444 CA 1.600 14 residues pruned to eliminate duplicates Z: 13 28.800 2.104 0.616 0.893 1.000 0.250 CB 1.756 13 residues pruned to eliminate duplicates Z: 20 25.441 1.995 0.851 0.603 0.895 0.368 CA 1.601 20 residues pruned to eliminate duplicates Z: 18 29.089 2.069 0.632 0.762 1.000 0.588 CA 1.655 18 residues pruned to eliminate duplicates Z: 23 22.161 1.934 0.717 0.533 0.864 0.455 CB 1.596 23 residues pruned to eliminate duplicates Z: 19 27.771 2.069 0.755 0.655 1.000 0.500 CB 1.560 19 residues pruned to eliminate duplicates Z: 13 30.623 2.112 0.778 0.871 1.000 0.583 CB 1.717 13 residues pruned to eliminate duplicates Z: 19 32.456 2.053 0.870 0.709 1.000 0.389 CB 1.649 19 residues pruned to eliminate duplicates Z: 15 24.986 2.079 0.718 0.735 0.929 0.643 CB 1.630 15 residues pruned to eliminate duplicates Z: 7 6.548 1.771 0.875 0.387 0.833 0.667 CB 1.089 7 residues pruned to eliminate duplicates Z: 19 23.774 2.063 0.635 0.632 0.889 0.611 CA 1.652 19 residues pruned to eliminate duplicates Z: 20 25.174 1.969 0.812 0.674 0.895 0.368 CB 1.541 20 residues pruned to eliminate duplicates Z: 28 34.547 2.204 0.739 0.671 0.926 0.481 CB 1.600 28 residues pruned to eliminate duplicates Z: 32 30.153 2.067 0.628 0.642 0.935 0.645 CB 1.507 32 residues pruned to eliminate duplicates Z: 28 34.418 2.173 0.677 0.730 0.963 0.778 CB 1.534 28 residues pruned to eliminate duplicates Z: 28 31.822 2.208 0.705 0.694 0.889 0.481 CB 1.533 28 residues pruned to eliminate duplicates Z: 36 30.392 2.042 0.646 0.610 0.914 0.571 CB 1.505 36 residues pruned to eliminate duplicates Z: 27 37.395 2.249 0.737 0.702 0.962 0.577 CB 1.624 26 residues pruned to eliminate duplicates Z: 7 5.648 1.672 0.519 0.401 1.000 0.667 N 1.008 7 residues pruned to eliminate duplicates Z: 29 31.537 2.220 0.584 0.626 0.929 0.571 CB 1.622 29 residues pruned to eliminate duplicates Z: 19 25.858 2.093 0.580 0.774 1.000 0.722 CB 1.447 19 residues pruned to eliminate duplicates Z: 28 29.494 2.200 0.658 0.646 0.889 0.296 CB 1.527 28 residues pruned to eliminate duplicates Z: 26 35.326 2.262 0.707 0.727 0.960 0.360 CB 1.554 26 residues pruned to eliminate duplicates Z: 28 35.422 2.224 0.770 0.646 0.963 0.481 CB 1.569 28 residues pruned to eliminate duplicates Z: 17 28.912 2.137 0.892 0.880 0.938 0.562 CB 1.381 17 residues pruned to eliminate duplicates Z: 27 36.786 2.242 0.770 0.684 0.962 0.423 CB 1.596 27 residues pruned to eliminate duplicates Z: 30 28.590 2.147 0.759 0.624 0.862 0.310 CB 1.451 30 residues pruned to eliminate duplicates Z: 17 29.618 2.135 0.875 0.866 0.938 0.438 CB 1.445 17 residues pruned to eliminate duplicates Z: 27 31.582 2.226 0.787 0.700 0.846 0.385 CB 1.534 27 residues pruned to eliminate duplicates Z: 27 38.820 2.252 0.689 0.721 1.000 0.538 CB 1.639 27 residues pruned to eliminate duplicates Z: 27 32.345 2.234 0.681 0.648 1.000 0.385 CB 1.472 27 residues pruned to eliminate duplicates Z: 29 27.850 2.108 0.765 0.654 0.893 0.321 CB 1.373 29 residues pruned to eliminate duplicates Z: 27 32.765 2.196 0.746 0.689 0.962 0.231 CB 1.466 27 residues pruned to eliminate duplicates Z: 25 31.905 2.277 0.636 0.694 0.917 0.375 CB 1.598 25 residues pruned to eliminate duplicates Z: 50 35.272 2.155 0.607 0.581 0.878 0.531 CB 1.533 54 residues pruned to eliminate duplicates Z: 6 5.763 1.595 0.487 0.416 1.000 0.400 CB 1.187 6 residues pruned to eliminate duplicates Z: 27 24.375 2.108 0.510 0.509 0.923 0.654 CB 1.612 27 residues pruned to eliminate duplicates Z: 24 23.530 2.144 0.413 0.532 0.913 0.783 CB 1.719 24 residues pruned to eliminate duplicates Z: 27 23.131 2.070 0.598 0.475 0.885 0.577 CB 1.590 27 residues pruned to eliminate duplicates Z: 30 23.787 1.988 0.571 0.519 0.931 0.517 CB 1.491 30 residues pruned to eliminate duplicates Z: 30 22.790 2.035 0.627 0.455 0.897 0.552 CB 1.493 30 residues pruned to eliminate duplicates Z: 27 23.323 2.074 0.598 0.534 0.808 0.615 CB 1.653 27 residues pruned to eliminate duplicates Z: 24 22.314 2.141 0.458 0.576 0.826 0.565 CB 1.677 24 residues pruned to eliminate duplicates Z: 25 25.678 2.125 0.728 0.585 0.833 0.625 CB 1.579 25 residues pruned to eliminate duplicates Z: 30 25.791 2.028 0.590 0.516 0.966 0.483 CB 1.514 30 residues pruned to eliminate duplicates Z: 24 28.246 2.081 0.638 0.631 0.913 0.696 CA 1.673 24 residues pruned to eliminate duplicates Z: 26 25.501 2.125 0.446 0.540 0.920 0.640 CB 1.734 26 residues pruned to eliminate duplicates Z: 27 25.328 2.084 0.558 0.549 0.923 0.731 CB 1.579 27 residues pruned to eliminate duplicates Z: 23 26.925 2.197 0.640 0.637 0.864 0.682 CB 1.621 23 residues pruned to eliminate duplicates Z: 26 25.698 2.114 0.652 0.524 0.880 0.600 CB 1.634 26 residues pruned to eliminate duplicates Z: 26 25.446 2.088 0.564 0.575 0.920 0.760 CB 1.576 26 residues pruned to eliminate duplicates Z: 16 7.654 1.708 0.388 0.262 0.933 0.333 CB 1.171 9 residues pruned to eliminate duplicates Z: 6 4.671 1.459 0.742 0.204 1.000 0.400 CA 1.167 Z: 9 8.298 1.464 0.806 0.604 1.000 0.750 CB 1.005 9 residues pruned to eliminate duplicates Z: 15 10.831 1.744 0.379 0.497 0.857 0.571 N 1.407 15 residues pruned to eliminate duplicates Z: 6 9.756 2.082 0.844 0.603 0.800 0.800 CA 1.289 6 residues pruned to eliminate duplicates Z: 11 10.129 1.954 0.705 0.555 0.700 0.700 CA 1.302 11 residues pruned to eliminate duplicates Z: 21 16.922 1.848 0.828 0.496 0.750 0.600 CA 1.499 21 residues pruned to eliminate duplicates Z: 12 10.738 1.924 0.536 0.489 0.727 0.727 CA 1.524 10 residues pruned to eliminate duplicates Z: 6 2.168 1.466 0.681 0.265 0.600 0.600 N 0.857 Z: 14 22.536 2.013 0.724 0.693 1.000 0.615 CA 1.509 23 residues pruned to eliminate duplicates Z: 15 20.129 2.103 0.593 0.592 0.929 0.500 CB 1.584 15 residues pruned to eliminate duplicates Z: 15 20.008 2.039 0.494 0.615 1.000 0.571 CB 1.575 15 residues pruned to eliminate duplicates Z: 16 17.878 2.048 0.483 0.547 0.933 0.467 CB 1.556 16 residues pruned to eliminate duplicates Z: 18 16.079 1.969 0.640 0.508 0.882 0.294 CA 1.357 13 residues pruned to eliminate duplicates Z: 10 18.491 2.131 0.623 0.805 0.889 0.667 CB 1.536 10 residues pruned to eliminate duplicates Z: 18 18.274 1.980 0.703 0.538 0.882 0.353 CB 1.435 18 residues pruned to eliminate duplicates Z: 13 21.592 2.168 0.735 0.593 0.917 0.417 CB 1.654 13 residues pruned to eliminate duplicates Z: 17 23.176 2.023 0.846 0.568 1.000 0.500 CA 1.452 19 residues pruned to eliminate duplicates Z: 10 25.669 2.165 0.976 0.778 1.000 0.778 CB 1.566 10 residues pruned to eliminate duplicates Z: 18 19.860 2.025 0.762 0.512 0.941 0.471 CB 1.417 18 residues pruned to eliminate duplicates Z: 13 17.390 2.092 0.735 0.531 1.000 0.500 CA 1.342 13 residues pruned to eliminate duplicates Z: 6 3.801 1.371 0.319 0.436 1.000 0.800 CA 1.004 6 1.462 1.407 0.268 0.135 0.800 0.600 CB 0.721 ? 306 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 6 D: 44 E: 21 F: 8 G: 69 H: 19 I: 49 J: 9 K: 16 L: 32 M: 15 CC for partial structure against native data = 26.58 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.469, Connect. = 0.679 for dens.mod. cycle 1 = 0.300, Contrast = 0.535, Connect. = 0.706 for dens.mod. cycle 2 = 0.300, Contrast = 0.603, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.600, Connect. = 0.738 for dens.mod. cycle 4 = 0.300, Contrast = 0.600, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.599, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.598, Connect. = 0.746 for dens.mod. cycle 7 = 0.300, Contrast = 0.598, Connect. = 0.748 for dens.mod. cycle 8 = 0.300, Contrast = 0.597, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.596, Connect. = 0.750 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2412 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 490 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 29.479 2.233 0.825 0.900 0.933 0.533 CB 1.428 B: 16 29.642 2.193 0.902 0.898 0.933 0.600 CB 1.407 16 residues pruned to eliminate duplicates C: 15 30.875 2.304 0.786 0.875 0.929 0.643 CB 1.570 16 residues pruned to eliminate duplicates D: 16 27.241 2.181 0.810 0.888 0.933 0.400 CB 1.376 16 residues pruned to eliminate duplicates E: 12 19.962 2.157 0.602 0.853 0.909 0.636 CB 1.416 F: 26 25.760 2.077 0.561 0.562 0.960 0.760 CB 1.559 12 residues pruned to eliminate duplicates G: 13 20.541 2.031 0.691 0.831 0.917 0.750 CA 1.415 13 residues pruned to eliminate duplicates H: 26 22.334 2.067 0.482 0.581 0.880 0.680 CB 1.533 28 residues pruned to eliminate duplicates I: 7 9.895 1.980 0.620 0.657 1.000 0.667 CB 1.089 J: 16 17.858 2.090 0.429 0.620 0.800 0.667 N 1.724 K: 13 20.041 2.037 0.465 0.908 1.000 0.917 CA 1.377 L: 13 23.411 2.091 0.362 0.876 1.000 0.833 CA 1.724 M: 10 18.501 2.071 0.710 0.893 0.889 0.778 CA 1.407 N: 16 25.626 2.112 0.947 0.887 0.933 0.400 CB 1.243 16 residues pruned to eliminate duplicates O: 12 21.127 2.113 0.439 0.916 1.000 1.000 CA 1.479 12 residues pruned to eliminate duplicates P: 26 20.795 2.040 0.443 0.560 0.880 0.680 CB 1.515 26 residues pruned to eliminate duplicates Q: 17 26.344 2.124 0.813 0.869 0.938 0.750 CB 1.333 17 residues pruned to eliminate duplicates R: 10 19.430 2.132 0.887 0.765 0.889 0.778 CA 1.432 S: 9 10.643 2.096 0.031 0.790 0.875 0.375 CA 1.543 T: 12 17.919 1.836 0.597 0.842 1.000 0.818 N 1.373 U: 21 21.995 1.971 0.694 0.614 0.900 0.600 CB 1.469 16 residues pruned to eliminate duplicates V: 9 22.469 2.260 0.920 0.724 1.000 0.750 CB 1.496 10 residues pruned to eliminate duplicates W: 11 14.424 2.004 0.454 0.859 0.900 0.900 CA 1.280 X: 11 7.384 1.866 0.352 0.407 0.900 0.700 CB 1.134 Y: 9 15.652 2.107 0.223 0.880 1.000 1.000 CA 1.556 9 residues pruned to eliminate duplicates Z: 16 34.547 2.182 0.943 0.894 0.933 0.800 CB 1.617 15 residues pruned to eliminate duplicates Z: 15 13.770 1.952 0.616 0.468 0.786 0.571 CA 1.534 11 residues pruned to eliminate duplicates Z: 10 19.239 2.145 0.723 0.756 1.000 0.778 CA 1.382 10 residues pruned to eliminate duplicates Z: 12 23.668 2.135 0.575 0.896 1.000 0.727 CB 1.520 12 residues pruned to eliminate duplicates Z: 17 32.146 2.131 0.652 0.834 1.000 0.812 CA 1.711 17 residues pruned to eliminate duplicates Z: 10 11.749 1.929 0.310 0.827 0.889 0.667 CA 1.314 10 residues pruned to eliminate duplicates Z: 13 30.381 2.110 0.697 0.929 1.000 0.667 N 1.714 13 residues pruned to eliminate duplicates Z: 13 22.805 2.081 0.515 0.872 1.000 0.917 CA 1.522 13 residues pruned to eliminate duplicates Z: 11 18.104 2.031 0.492 0.888 0.900 0.800 CA 1.512 12 residues pruned to eliminate duplicates Z: 14 29.008 2.070 0.613 0.901 1.000 0.692 N 1.719 13 residues pruned to eliminate duplicates Z: 9 12.016 1.967 0.498 0.680 1.000 0.500 N 1.222 Z: 21 20.497 1.937 0.677 0.593 0.900 0.650 CB 1.434 21 residues pruned to eliminate duplicates Z: 10 22.110 2.131 0.828 0.831 1.000 0.444 CA 1.421 8 residues pruned to eliminate duplicates Z: 14 21.716 1.937 0.753 0.845 0.923 0.385 CB 1.429 14 residues pruned to eliminate duplicates Z: 18 13.751 1.935 0.329 0.479 0.882 0.647 CA 1.502 18 residues pruned to eliminate duplicates Z: 12 7.640 1.601 0.651 0.509 0.727 0.636 CB 1.188 10 residues pruned to eliminate duplicates Z: 14 19.840 1.978 0.380 0.825 1.000 0.692 CA 1.522 14 residues pruned to eliminate duplicates Z: 11 14.901 2.050 0.194 0.855 1.000 0.900 CA 1.421 11 residues pruned to eliminate duplicates Z: 10 20.141 2.069 0.809 0.892 0.889 0.778 CB 1.450 10 residues pruned to eliminate duplicates Z: 17 19.068 2.074 0.372 0.721 0.875 0.625 CA 1.568 17 residues pruned to eliminate duplicates Z: 16 30.569 2.180 0.681 0.910 1.000 0.933 CB 1.528 16 residues pruned to eliminate duplicates Z: 13 25.420 2.119 0.616 0.932 1.000 0.833 CA 1.497 13 residues pruned to eliminate duplicates Z: 24 22.154 2.113 0.614 0.627 0.870 0.696 CB 1.383 24 residues pruned to eliminate duplicates Z: 10 8.053 1.711 0.611 0.437 0.778 0.667 CA 1.337 10 residues pruned to eliminate duplicates Z: 10 17.829 2.008 0.464 0.884 1.000 0.889 CB 1.461 Z: 16 21.905 2.149 0.576 0.926 0.867 0.667 CB 1.351 16 residues pruned to eliminate duplicates Z: 12 13.624 1.918 0.374 0.809 1.000 0.545 CB 1.191 12 residues pruned to eliminate duplicates Z: 13 23.162 2.042 0.596 0.903 0.917 0.667 CA 1.595 13 residues pruned to eliminate duplicates Z: 7 10.492 1.813 0.587 0.769 1.000 1.000 CB 1.173 Z: 15 31.520 2.240 0.801 0.933 1.000 0.857 CB 1.457 15 residues pruned to eliminate duplicates Z: 11 14.136 2.019 0.360 0.896 1.000 0.900 CA 1.166 11 residues pruned to eliminate duplicates Z: 11 20.322 2.002 0.769 0.888 0.900 0.600 CA 1.453 10 residues pruned to eliminate duplicates Z: 11 15.611 2.004 0.270 0.770 1.000 0.700 CA 1.528 11 residues pruned to eliminate duplicates Z: 6 11.856 1.911 0.902 0.636 0.800 0.600 N 1.604 Z: 12 26.976 2.125 0.918 0.921 0.909 0.455 CB 1.545 12 residues pruned to eliminate duplicates Z: 9 10.465 2.001 -0.145 0.844 1.000 0.875 CA 1.608 9 residues pruned to eliminate duplicates Z: 21 15.342 1.997 0.648 0.436 0.950 0.650 CB 1.173 11 residues pruned to eliminate duplicates Z: 7 7.699 1.926 0.184 0.660 1.000 0.833 CB 1.188 7 residues pruned to eliminate duplicates Z: 16 31.715 2.192 0.877 0.887 1.000 0.400 CB 1.435 16 residues pruned to eliminate duplicates Z: 9 14.203 2.000 0.506 0.825 0.875 0.500 CA 1.437 9 residues pruned to eliminate duplicates Z: 6 6.817 1.880 0.730 0.298 0.800 0.600 O 1.469 5 residues pruned to eliminate duplicates Z: 11 15.352 1.897 0.453 0.814 1.000 0.800 CB 1.340 11 residues pruned to eliminate duplicates Z: 14 15.775 1.930 0.412 0.886 0.923 0.846 CA 1.254 13 residues pruned to eliminate duplicates Z: 10 14.393 2.033 0.366 0.805 0.889 0.444 CB 1.490 10 residues pruned to eliminate duplicates Z: 13 26.694 2.092 0.549 0.875 1.000 0.750 CA 1.730 13 residues pruned to eliminate duplicates Z: 7 6.020 1.784 0.505 0.408 0.667 0.667 CB 1.512 Z: 7 4.931 1.767 0.503 0.404 0.667 0.500 CB 1.257 7 residues pruned to eliminate duplicates Z: 10 11.672 1.974 0.225 0.822 0.889 0.778 CA 1.370 10 residues pruned to eliminate duplicates Z: 27 34.713 2.188 0.825 0.687 0.923 0.538 CB 1.555 16 residues pruned to eliminate duplicates Z: 12 15.111 1.956 0.147 0.850 1.000 0.818 CA 1.505 12 residues pruned to eliminate duplicates Z: 9 8.477 1.787 0.520 0.502 1.000 0.750 CB 1.101 9 residues pruned to eliminate duplicates Z: 13 22.202 2.058 0.596 0.874 0.917 0.667 CA 1.549 13 residues pruned to eliminate duplicates Z: 17 30.341 2.154 0.903 0.855 1.000 0.562 CB 1.366 17 residues pruned to eliminate duplicates Z: 37 25.091 1.992 0.461 0.648 0.944 0.639 CB 1.326 22 residues pruned to eliminate duplicates Z: 9 12.584 2.065 0.452 0.867 1.000 0.875 CB 1.086 9 residues pruned to eliminate duplicates Z: 11 7.593 1.760 0.533 0.586 0.800 0.700 CB 1.024 11 residues pruned to eliminate duplicates Z: 10 13.862 2.025 0.494 0.868 0.889 0.889 CB 1.256 10 residues pruned to eliminate duplicates Z: 6 2.547 1.675 0.295 0.374 0.600 0.600 N 1.001 Z: 15 33.532 2.305 0.916 0.927 0.929 0.643 CB 1.531 15 residues pruned to eliminate duplicates Z: 10 14.414 2.006 0.618 0.829 0.889 0.778 CA 1.253 10 residues pruned to eliminate duplicates Z: 13 29.213 2.125 0.796 0.898 1.000 0.750 CA 1.580 14 residues pruned to eliminate duplicates Z: 18 14.079 1.918 0.476 0.501 0.824 0.647 CB 1.463 16 residues pruned to eliminate duplicates Z: 11 23.824 2.067 0.849 0.887 1.000 0.800 CB 1.421 12 residues pruned to eliminate duplicates Z: 16 33.499 2.214 1.009 0.904 0.933 0.600 CB 1.484 16 residues pruned to eliminate duplicates Z: 11 21.188 2.018 0.877 0.799 1.000 0.800 CA 1.361 11 residues pruned to eliminate duplicates Z: 7 9.435 1.786 0.258 0.686 1.000 0.833 CB 1.446 Z: 10 11.269 1.831 0.507 0.698 0.889 0.889 CA 1.279 9 residues pruned to eliminate duplicates Z: 10 17.105 2.071 0.752 0.809 0.889 0.889 CA 1.350 10 residues pruned to eliminate duplicates Z: 13 30.996 2.062 0.749 0.931 1.000 0.750 CA 1.733 13 residues pruned to eliminate duplicates Z: 10 13.795 1.995 0.359 0.820 0.889 0.667 CA 1.446 10 residues pruned to eliminate duplicates Z: 12 6.798 1.822 0.183 0.375 0.909 0.545 CB 1.194 Z: 18 19.764 1.927 0.802 0.576 0.824 0.647 N 1.558 19 residues pruned to eliminate duplicates Z: 32 22.122 1.970 0.503 0.612 0.903 0.677 CB 1.336 33 residues pruned to eliminate duplicates Z: 11 18.489 1.970 1.037 0.905 1.000 0.500 CA 1.037 11 residues pruned to eliminate duplicates Z: 10 19.875 2.197 0.739 0.865 0.889 0.778 CB 1.429 11 residues pruned to eliminate duplicates Z: 13 24.771 2.065 0.562 0.887 1.000 0.917 N 1.598 13 residues pruned to eliminate duplicates Z: 13 17.750 2.033 0.394 0.878 0.917 0.917 CA 1.432 13 residues pruned to eliminate duplicates Z: 24 12.187 1.875 0.435 0.372 0.913 0.522 CB 1.187 24 residues pruned to eliminate duplicates Z: 7 4.603 1.801 0.106 0.448 0.833 0.500 CB 1.194 7 residues pruned to eliminate duplicates Z: 21 20.312 2.005 0.549 0.602 0.900 0.600 CA 1.474 21 residues pruned to eliminate duplicates Z: 19 17.628 1.989 0.788 0.443 0.944 0.722 CB 1.312 21 residues pruned to eliminate duplicates Z: 11 8.857 1.811 0.451 0.460 0.900 0.700 CB 1.234 11 residues pruned to eliminate duplicates Z: 8 4.143 1.617 -0.183 0.656 1.000 0.714 CB 1.025 Z: 14 24.333 2.002 0.527 0.906 1.000 0.923 CA 1.569 14 residues pruned to eliminate duplicates Z: 10 4.387 1.674 0.338 0.424 0.778 0.444 CB 0.908 10 residues pruned to eliminate duplicates Z: 27 38.638 2.232 0.799 0.739 1.000 0.731 CB 1.524 27 residues pruned to eliminate duplicates Z: 18 12.404 1.891 0.421 0.414 0.941 0.647 CB 1.302 18 residues pruned to eliminate duplicates Z: 10 22.000 2.216 0.767 0.917 1.000 0.444 CB 1.322 10 residues pruned to eliminate duplicates Z: 11 14.131 1.971 0.903 0.871 0.900 0.900 CA 0.966 11 residues pruned to eliminate duplicates Z: 23 17.176 1.853 0.444 0.568 0.955 0.818 CB 1.343 23 residues pruned to eliminate duplicates Z: 12 15.688 1.883 0.491 0.814 1.000 0.636 CB 1.282 10 residues pruned to eliminate duplicates Z: 24 25.094 2.130 0.615 0.569 0.913 0.565 CB 1.557 23 residues pruned to eliminate duplicates Z: 12 17.246 1.828 0.731 0.787 1.000 0.636 CB 1.277 13 residues pruned to eliminate duplicates Z: 9 18.643 2.249 0.939 0.894 1.000 0.875 CA 1.085 9 residues pruned to eliminate duplicates Z: 12 12.288 1.899 0.057 0.865 1.000 0.909 CA 1.353 12 residues pruned to eliminate duplicates Z: 12 20.013 2.106 0.480 0.731 1.000 0.818 CA 1.572 11 residues pruned to eliminate duplicates Z: 14 9.793 1.689 0.474 0.433 0.923 0.615 N 1.267 Z: 8 3.206 1.657 -0.045 0.408 0.857 0.571 CB 0.985 Z: 17 25.179 2.087 0.549 0.783 0.938 0.688 CA 1.619 17 residues pruned to eliminate duplicates Z: 8 4.097 1.851 -0.043 0.482 0.857 0.714 CB 1.039 Z: 20 21.274 1.931 0.489 0.707 0.947 0.684 CB 1.484 20 residues pruned to eliminate duplicates Z: 11 24.629 2.265 0.524 0.842 1.000 0.800 CB 1.680 11 residues pruned to eliminate duplicates Z: 7 8.558 1.758 0.756 0.730 0.833 0.833 CB 1.104 7 residues pruned to eliminate duplicates Z: 15 15.260 2.018 0.558 0.431 0.929 0.571 CB 1.500 15 residues pruned to eliminate duplicates Z: 20 19.918 1.903 0.739 0.582 1.000 0.737 CB 1.276 10 residues pruned to eliminate duplicates Z: 9 20.187 1.958 0.956 0.762 1.000 0.750 N 1.477 9 residues pruned to eliminate duplicates Z: 8 10.956 2.006 0.119 0.817 0.857 0.714 CA 1.634 8 residues pruned to eliminate duplicates Z: 6 8.443 1.835 0.294 0.736 1.000 0.800 O 1.287 Z: 16 7.737 1.798 0.268 0.511 0.867 0.667 CB 1.000 7 residues pruned to eliminate duplicates Z: 10 17.117 2.045 0.512 0.892 1.000 1.000 CA 1.326 10 residues pruned to eliminate duplicates Z: 11 22.680 2.283 0.556 0.861 0.900 0.500 CB 1.647 11 residues pruned to eliminate duplicates Z: 9 15.065 2.184 0.317 0.887 1.000 1.000 CA 1.335 9 residues pruned to eliminate duplicates Z: 38 26.995 1.982 0.570 0.641 0.919 0.676 CB 1.360 37 residues pruned to eliminate duplicates Z: 8 6.574 1.730 0.033 0.514 1.000 0.571 O 1.371 8 residues pruned to eliminate duplicates Z: 10 19.171 1.991 0.654 0.870 1.000 0.889 CB 1.416 10 residues pruned to eliminate duplicates Z: 6 6.107 1.477 0.632 0.666 1.000 0.600 CA 0.972 Z: 8 9.778 1.843 0.239 0.694 1.000 0.571 CB 1.356 Z: 11 10.576 1.859 0.291 0.832 1.000 0.700 CB 1.047 11 residues pruned to eliminate duplicates Z: 10 15.984 1.806 0.897 0.779 0.889 0.778 N 1.367 10 residues pruned to eliminate duplicates Z: 13 23.681 2.064 0.847 0.874 1.000 0.917 CA 1.305 13 residues pruned to eliminate duplicates Z: 9 4.876 1.513 0.195 0.404 0.875 0.500 C 1.206 Z: 21 20.610 2.007 0.417 0.631 0.900 0.750 CB 1.592 22 residues pruned to eliminate duplicates Z: 13 7.930 1.785 0.211 0.629 0.833 0.667 CB 1.125 11 residues pruned to eliminate duplicates Z: 11 14.565 2.013 0.541 0.789 0.900 0.400 CB 1.280 11 residues pruned to eliminate duplicates Z: 8 6.304 1.771 0.013 0.427 1.000 0.714 CB 1.432 8 residues pruned to eliminate duplicates Z: 10 17.597 2.046 0.758 0.893 0.889 0.778 CB 1.318 10 residues pruned to eliminate duplicates Z: 10 7.302 1.737 0.622 0.639 0.778 0.778 CB 0.976 10 residues pruned to eliminate duplicates Z: 18 11.920 1.895 0.467 0.475 0.882 0.588 CB 1.209 18 residues pruned to eliminate duplicates Z: 10 6.863 1.861 0.286 0.503 0.889 0.667 CB 1.073 10 residues pruned to eliminate duplicates Z: 10 5.077 1.547 0.017 0.508 0.889 0.667 CB 1.201 Z: 11 2.950 1.608 0.203 0.163 0.800 0.200 CB 0.909 8 residues pruned to eliminate duplicates Z: 11 3.383 1.572 0.093 0.235 0.700 0.300 CB 1.210 11 residues pruned to eliminate duplicates Z: 18 26.312 2.070 0.787 0.702 0.941 0.647 CB 1.526 12 residues pruned to eliminate duplicates Z: 16 23.600 2.115 0.520 0.891 1.000 0.733 CB 1.363 16 residues pruned to eliminate duplicates Z: 8 11.650 2.054 0.219 0.767 0.857 0.857 CB 1.620 8 residues pruned to eliminate duplicates Z: 10 19.016 2.156 0.696 0.893 1.000 0.778 CA 1.244 10 residues pruned to eliminate duplicates Z: 10 13.281 1.943 0.466 0.858 0.889 0.444 CA 1.288 8 residues pruned to eliminate duplicates Z: 9 12.745 2.049 0.277 0.863 1.000 0.750 CB 1.264 9 residues pruned to eliminate duplicates Z: 8 12.393 2.129 0.104 0.842 1.000 0.714 CA 1.485 8 residues pruned to eliminate duplicates Z: 7 6.233 1.665 0.078 0.861 1.000 0.833 CA 1.041 7 residues pruned to eliminate duplicates Z: 12 16.845 1.956 0.469 0.828 0.909 0.818 CA 1.464 12 residues pruned to eliminate duplicates Z: 11 8.683 1.662 0.644 0.655 0.900 0.700 CB 0.967 Z: 6 3.718 1.550 0.185 0.632 1.000 0.800 CB 0.800 Z: 32 16.148 1.903 0.380 0.443 0.871 0.645 CB 1.345 33 residues pruned to eliminate duplicates Z: 14 23.731 1.947 0.697 0.863 0.923 0.385 N 1.584 14 residues pruned to eliminate duplicates Z: 13 24.449 1.967 0.895 0.866 0.917 0.417 CB 1.512 13 residues pruned to eliminate duplicates Z: 25 33.785 2.217 0.742 0.724 0.958 0.667 CB 1.523 25 residues pruned to eliminate duplicates Z: 16 28.805 2.180 0.707 0.891 0.933 0.667 CB 1.539 16 residues pruned to eliminate duplicates Z: 24 14.299 1.840 0.354 0.423 0.957 0.696 CB 1.355 22 residues pruned to eliminate duplicates Z: 6 9.581 1.760 0.853 0.667 1.000 0.600 N 1.126 Z: 17 18.105 1.818 0.682 0.671 1.000 0.750 N 1.265 22 residues pruned to eliminate duplicates Z: 7 10.220 1.860 0.528 0.675 1.000 0.667 CB 1.250 8 residues pruned to eliminate duplicates Z: 15 24.192 2.175 0.487 0.928 0.929 0.786 CB 1.507 15 residues pruned to eliminate duplicates Z: 24 25.611 2.127 0.581 0.636 0.913 0.783 CB 1.531 27 residues pruned to eliminate duplicates Z: 7 3.571 1.789 0.253 0.494 1.000 0.333 CB 0.654 Z: 29 32.844 2.152 0.633 0.730 1.000 0.607 CB 1.436 28 residues pruned to eliminate duplicates Z: 10 3.248 1.651 -0.181 0.422 0.889 0.556 CB 0.978 Z: 17 27.157 2.128 0.902 0.868 0.938 0.688 CB 1.308 18 residues pruned to eliminate duplicates Z: 22 18.385 1.975 0.433 0.455 0.952 0.667 CB 1.559 18 residues pruned to eliminate duplicates Z: 9 16.215 2.195 0.727 0.815 0.875 0.625 CB 1.315 9 residues pruned to eliminate duplicates Z: 7 2.559 1.641 0.296 0.427 0.500 0.500 CB 1.059 7 residues pruned to eliminate duplicates Z: 27 20.832 1.980 0.516 0.505 0.923 0.615 CB 1.467 27 residues pruned to eliminate duplicates Z: 29 16.676 1.839 0.386 0.420 0.964 0.643 CB 1.394 21 residues pruned to eliminate duplicates Z: 11 5.244 1.674 0.064 0.486 0.800 0.700 CB 1.181 Z: 16 11.247 1.805 0.447 0.510 0.933 0.533 CB 1.180 16 residues pruned to eliminate duplicates Z: 10 12.543 1.965 0.399 0.789 1.000 0.667 CA 1.180 10 residues pruned to eliminate duplicates Z: 10 5.026 1.628 0.252 0.383 0.778 0.667 O 1.198 10 residues pruned to eliminate duplicates Z: 17 15.171 1.987 0.763 0.440 0.875 0.625 CB 1.316 17 residues pruned to eliminate duplicates Z: 10 3.962 1.693 0.402 0.319 0.667 0.556 CB 1.019 10 residues pruned to eliminate duplicates Z: 9 4.520 1.467 0.336 0.430 0.875 0.625 CB 1.002 Z: 19 21.404 2.021 0.403 0.727 0.944 0.722 CB 1.536 19 residues pruned to eliminate duplicates Z: 15 20.107 1.989 0.704 0.627 1.000 0.714 CA 1.407 14 residues pruned to eliminate duplicates Z: 13 12.688 1.975 0.394 0.651 0.833 0.583 CB 1.387 13 residues pruned to eliminate duplicates Z: 13 10.868 1.981 0.568 0.449 0.833 0.333 CB 1.278 13 residues pruned to eliminate duplicates Z: 13 13.618 1.987 0.151 0.687 1.000 0.833 CA 1.449 13 residues pruned to eliminate duplicates Z: 12 6.226 1.936 0.388 0.396 0.818 0.545 CB 0.953 12 residues pruned to eliminate duplicates Z: 18 8.868 1.682 0.473 0.465 0.882 0.647 CB 1.020 14 residues pruned to eliminate duplicates Z: 10 6.957 1.838 0.444 0.680 0.667 0.333 CB 1.111 10 residues pruned to eliminate duplicates Z: 11 17.275 1.898 1.215 0.891 1.000 0.500 CB 0.934 11 residues pruned to eliminate duplicates Z: 26 14.520 1.907 0.224 0.530 0.960 0.640 CB 1.258 27 residues pruned to eliminate duplicates Z: 27 16.256 1.796 0.275 0.581 0.923 0.654 CA 1.395 27 residues pruned to eliminate duplicates Z: 6 4.775 1.537 0.193 0.666 1.000 0.600 CB 0.999 9 residues pruned to eliminate duplicates Z: 7 3.128 1.503 0.113 0.497 0.833 0.500 CA 0.919 7 residues pruned to eliminate duplicates Z: 11 17.110 2.083 0.408 0.785 1.000 0.700 CA 1.436 11 residues pruned to eliminate duplicates Z: 13 6.264 1.580 0.407 0.236 0.917 0.417 CB 1.206 Z: 9 15.879 1.859 0.749 0.797 1.000 0.875 CA 1.332 9 residues pruned to eliminate duplicates Z: 7 4.626 1.909 -0.117 0.647 0.833 0.500 CB 1.172 7 residues pruned to eliminate duplicates Z: 14 17.826 1.978 0.391 0.883 0.923 0.769 CA 1.407 14 residues pruned to eliminate duplicates Z: 16 10.000 1.636 0.430 0.510 1.000 0.667 CB 1.093 16 residues pruned to eliminate duplicates Z: 17 16.817 1.978 0.713 0.648 0.938 0.625 CB 1.153 17 residues pruned to eliminate duplicates Z: 12 7.471 1.752 0.282 0.447 0.909 0.545 CB 1.165 13 residues pruned to eliminate duplicates Z: 10 3.626 1.680 -0.109 0.422 0.889 0.667 CB 0.985 Z: 11 15.024 1.898 0.247 0.906 1.000 0.900 CA 1.428 11 residues pruned to eliminate duplicates Z: 11 7.819 1.662 0.485 0.379 0.900 0.400 CB 1.267 11 residues pruned to eliminate duplicates Z: 11 16.281 1.968 0.382 0.833 1.000 0.800 CB 1.420 11 residues pruned to eliminate duplicates Z: 42 23.414 1.884 0.479 0.580 0.927 0.634 CB 1.311 42 residues pruned to eliminate duplicates Z: 27 12.604 1.796 0.302 0.388 0.885 0.538 CB 1.347 27 residues pruned to eliminate duplicates Z: 28 32.935 2.151 0.748 0.690 0.963 0.556 CB 1.472 28 residues pruned to eliminate duplicates Z: 10 2.616 1.483 -0.139 0.575 0.778 0.333 CB 0.816 Z: 7 3.381 1.543 0.539 0.429 0.667 0.333 CB 0.938 Z: 6 2.830 1.449 0.470 0.335 0.600 0.400 CA 1.186 Z: 17 18.011 2.017 0.371 0.718 0.875 0.688 CA 1.527 17 residues pruned to eliminate duplicates Z: 7 7.684 1.855 0.477 0.768 1.000 1.000 CB 0.903 7 residues pruned to eliminate duplicates Z: 8 3.650 1.433 0.108 0.582 1.000 0.857 CB 0.803 8 residues pruned to eliminate duplicates Z: 21 18.190 1.894 0.305 0.637 0.950 0.650 CB 1.524 21 residues pruned to eliminate duplicates Z: 6 2.898 1.399 0.408 0.380 0.800 0.600 N 0.935 Z: 6 6.546 1.701 0.021 0.710 1.000 1.000 CA 1.393 9 residues pruned to eliminate duplicates Z: 15 13.669 1.949 0.517 0.600 0.786 0.500 CB 1.431 15 residues pruned to eliminate duplicates Z: 7 4.588 1.547 0.583 0.651 0.833 0.667 CB 0.798 Z: 6 4.415 1.843 -0.223 0.753 1.000 1.000 CB 1.100 5 residues pruned to eliminate duplicates Z: 14 32.425 2.048 0.880 0.926 1.000 0.615 CB 1.639 14 residues pruned to eliminate duplicates Z: 7 7.355 1.859 0.432 0.446 1.000 0.333 CB 1.192 5 residues pruned to eliminate duplicates Z: 12 23.226 2.154 0.548 0.842 1.000 0.727 CA 1.565 12 residues pruned to eliminate duplicates 6 1.932 1.393 0.546 0.386 0.600 0.400 CB 0.755 ? Z: 9 4.662 1.736 -0.042 0.661 1.000 0.750 CB 0.853 10 residues pruned to eliminate duplicates Z: 13 7.758 1.812 0.174 0.597 0.833 0.750 CB 1.152 13 residues pruned to eliminate duplicates Z: 7 3.861 1.751 0.388 0.268 0.667 0.167 CB 1.267 7 residues pruned to eliminate duplicates Z: 6 3.083 1.583 -0.147 0.620 0.800 0.600 CB 1.140 17 residues pruned to eliminate duplicates Z: 24 18.805 1.900 0.565 0.500 0.913 0.609 N 1.445 17 residues pruned to eliminate duplicates Z: 31 16.963 1.995 0.439 0.491 0.833 0.300 CB 1.306 31 residues pruned to eliminate duplicates Z: 9 5.769 1.561 0.268 0.512 0.875 0.750 CB 1.164 Z: 10 10.883 1.720 0.363 0.736 0.889 0.889 CB 1.408 10 residues pruned to eliminate duplicates Z: 6 6.576 1.572 0.495 0.619 1.000 1.000 N 1.118 Z: 6 4.522 1.791 0.183 0.581 1.000 0.400 CB 0.883 Z: 12 11.016 1.842 0.669 0.535 0.909 0.636 CB 1.149 12 residues pruned to eliminate duplicates Z: 10 5.787 1.408 0.438 0.644 0.889 0.556 CB 0.937 Z: 10 3.439 1.780 0.585 0.136 0.778 0.444 CB 0.822 Z: 21 15.041 1.896 0.531 0.391 0.950 0.400 CA 1.369 21 residues pruned to eliminate duplicates Z: 11 9.910 1.955 0.006 0.833 1.000 0.900 CA 1.195 11 residues pruned to eliminate duplicates Z: 12 7.673 1.690 0.497 0.323 0.909 0.545 CA 1.221 14 residues pruned to eliminate duplicates 6 1.838 1.339 -0.048 0.297 0.800 0.400 C 1.011 ? Z: 25 15.012 2.009 0.263 0.422 0.833 0.458 CB 1.571 25 residues pruned to eliminate duplicates Z: 10 4.559 1.566 0.129 0.491 0.778 0.667 N 1.115 Z: 9 3.447 1.509 0.399 0.526 0.750 0.500 CB 0.750 Z: 12 12.099 1.739 0.619 0.546 0.909 0.273 CB 1.362 12 residues pruned to eliminate duplicates Z: 19 21.710 1.992 0.484 0.705 0.944 0.778 CA 1.522 19 residues pruned to eliminate duplicates Z: 6 2.135 1.102 0.178 0.563 1.000 0.600 CB 0.692 Z: 10 16.291 2.046 0.713 0.820 0.889 0.667 CA 1.321 10 residues pruned to eliminate duplicates Z: 6 2.518 1.390 0.259 0.688 0.800 0.600 CB 0.677 7 residues pruned to eliminate duplicates Z: 10 11.713 1.894 -0.039 0.851 1.000 0.889 N 1.588 10 residues pruned to eliminate duplicates Z: 8 13.456 1.875 0.885 0.578 1.000 0.857 CB 1.335 10 residues pruned to eliminate duplicates Z: 12 20.496 2.009 0.709 0.810 0.909 0.636 CA 1.512 19 residues pruned to eliminate duplicates Z: 7 2.271 1.508 0.337 0.436 0.833 0.500 CB 0.590 Z: 14 20.954 2.143 0.581 0.686 0.923 0.769 CA 1.566 14 residues pruned to eliminate duplicates Z: 10 7.381 1.760 0.452 0.534 1.000 0.667 CB 0.931 10 residues pruned to eliminate duplicates Z: 8 4.340 1.777 -0.006 0.557 0.857 0.714 CB 1.026 8 residues pruned to eliminate duplicates 6 1.488 1.277 0.364 0.212 0.600 0.200 CA 0.894 ? 6 1.722 1.546 0.289 0.251 1.000 0.400 CB 0.515 ? Using tripeptides from previous cycle as seeds Z: 7 3.816 1.743 0.132 0.400 0.667 0.667 N 1.317 7 residues pruned to eliminate duplicates Z: 9 4.932 1.621 0.413 0.291 0.750 0.500 O 1.284 8 residues pruned to eliminate duplicates Z: 6 3.766 1.548 0.718 0.303 0.800 0.800 C 0.985 8 residues pruned to eliminate duplicates Z: 6 2.232 1.278 0.154 0.301 0.800 0.800 C 1.056 6 residues pruned to eliminate duplicates Z: 8 6.740 1.896 0.433 0.324 0.857 0.571 CB 1.328 6 residues pruned to eliminate duplicates Z: 11 14.931 1.945 0.440 0.812 1.000 1.000 CB 1.285 11 residues pruned to eliminate duplicates Z: 6 8.829 1.989 0.541 0.761 0.800 0.800 CB 1.277 6 residues pruned to eliminate duplicates Z: 15 11.744 1.765 0.380 0.582 0.857 0.500 CB 1.389 15 residues pruned to eliminate duplicates Z: 10 16.342 2.049 0.687 0.764 0.778 0.667 CB 1.603 10 residues pruned to eliminate duplicates Z: 11 13.227 1.917 0.606 0.649 0.800 0.500 CB 1.478 11 residues pruned to eliminate duplicates Z: 12 14.345 1.938 0.751 0.676 0.818 0.636 CB 1.325 12 residues pruned to eliminate duplicates Z: 11 13.832 1.934 0.763 0.597 0.800 0.200 CB 1.462 11 residues pruned to eliminate duplicates Z: 10 10.408 2.035 0.387 0.734 0.778 0.556 CB 1.280 10 residues pruned to eliminate duplicates Z: 12 12.357 1.949 0.558 0.689 0.909 0.545 CB 1.134 12 residues pruned to eliminate duplicates Z: 8 6.281 1.733 0.402 0.474 0.857 0.429 CA 1.170 8 residues pruned to eliminate duplicates Z: 10 6.503 1.683 0.405 0.435 0.889 0.444 CA 1.103 8 residues pruned to eliminate duplicates Z: 10 15.796 2.012 0.342 0.783 1.000 0.667 CB 1.520 10 residues pruned to eliminate duplicates Z: 9 12.148 2.094 0.206 0.760 1.000 0.750 CA 1.351 9 residues pruned to eliminate duplicates Z: 11 10.723 1.970 0.313 0.530 0.900 0.600 CB 1.414 11 residues pruned to eliminate duplicates Z: 11 13.369 1.958 0.618 0.515 0.900 0.600 CB 1.460 11 residues pruned to eliminate duplicates Z: 10 12.385 1.986 0.463 0.795 0.778 0.444 CA 1.411 10 residues pruned to eliminate duplicates Z: 11 15.077 1.985 0.701 0.664 0.900 0.500 CA 1.347 11 residues pruned to eliminate duplicates Z: 8 14.704 2.198 0.596 0.735 1.000 0.714 CA 1.282 8 residues pruned to eliminate duplicates Z: 31 18.398 1.940 0.313 0.494 0.933 0.700 CB 1.422 31 residues pruned to eliminate duplicates Z: 29 19.328 1.978 0.268 0.520 1.000 0.607 CA 1.427 29 residues pruned to eliminate duplicates Z: 13 11.262 1.995 0.098 0.531 1.000 0.583 CA 1.439 16 residues pruned to eliminate duplicates Z: 6 3.711 1.637 0.191 0.668 0.800 0.400 CB 0.912 6 residues pruned to eliminate duplicates Z: 22 17.979 1.871 0.593 0.545 0.905 0.667 CB 1.394 22 residues pruned to eliminate duplicates Z: 23 16.927 1.933 0.401 0.477 0.955 0.591 CA 1.429 23 residues pruned to eliminate duplicates Z: 14 14.429 1.949 0.380 0.602 1.000 0.692 CB 1.350 14 residues pruned to eliminate duplicates Z: 28 20.668 1.941 0.463 0.474 0.963 0.444 CB 1.493 28 residues pruned to eliminate duplicates Z: 21 13.889 1.904 0.333 0.472 0.900 0.600 CB 1.398 21 residues pruned to eliminate duplicates Z: 22 15.929 1.853 0.554 0.484 0.905 0.571 CB 1.356 22 residues pruned to eliminate duplicates Z: 22 20.296 1.906 0.611 0.530 1.000 0.571 CB 1.400 23 residues pruned to eliminate duplicates Z: 26 16.715 1.862 0.412 0.452 0.920 0.600 N 1.451 26 residues pruned to eliminate duplicates Z: 31 21.345 1.930 0.469 0.485 0.967 0.633 CB 1.444 31 residues pruned to eliminate duplicates Z: 32 19.045 1.886 0.402 0.491 0.935 0.710 CA 1.397 32 residues pruned to eliminate duplicates Z: 30 23.927 1.984 0.571 0.498 0.931 0.552 CB 1.535 30 residues pruned to eliminate duplicates Z: 21 18.432 1.927 0.610 0.487 1.000 0.550 CB 1.346 21 residues pruned to eliminate duplicates Z: 20 16.121 1.897 0.669 0.446 0.895 0.421 CB 1.379 20 residues pruned to eliminate duplicates Z: 41 17.853 1.840 0.448 0.429 0.925 0.625 CB 1.234 41 residues pruned to eliminate duplicates Z: 8 5.836 1.649 0.526 0.601 0.714 0.714 CA 1.115 8 residues pruned to eliminate duplicates Z: 38 17.119 1.897 0.514 0.449 0.838 0.514 CB 1.232 37 residues pruned to eliminate duplicates Z: 6 3.071 1.327 0.832 0.422 0.800 0.800 N 0.766 6 residues pruned to eliminate duplicates Z: 8 4.864 1.836 0.477 0.337 0.571 0.571 N 1.417 8 residues pruned to eliminate duplicates Z: 19 16.466 2.021 0.704 0.385 0.944 0.556 CB 1.348 19 residues pruned to eliminate duplicates Z: 20 12.013 1.866 0.670 0.374 0.842 0.526 CB 1.201 20 residues pruned to eliminate duplicates Z: 21 16.662 2.026 0.647 0.411 0.950 0.500 CB 1.291 19 residues pruned to eliminate duplicates Z: 6 4.424 1.482 0.948 0.300 0.800 0.400 CA 1.070 6 residues pruned to eliminate duplicates Z: 19 16.719 2.014 0.698 0.448 0.944 0.722 CB 1.287 19 residues pruned to eliminate duplicates Z: 7 6.773 1.610 0.790 0.394 0.833 0.500 CA 1.288 7 residues pruned to eliminate duplicates Z: 17 13.536 2.013 0.618 0.423 0.875 0.438 CB 1.287 17 residues pruned to eliminate duplicates Z: 13 11.644 1.895 0.524 0.476 0.917 0.583 CB 1.301 13 residues pruned to eliminate duplicates Z: 12 11.930 2.061 0.497 0.515 0.909 0.545 CB 1.263 12 residues pruned to eliminate duplicates Z: 21 13.302 1.963 0.445 0.385 0.950 0.650 CB 1.248 21 residues pruned to eliminate duplicates Z: 21 11.299 1.932 0.353 0.416 0.900 0.500 CB 1.172 21 residues pruned to eliminate duplicates Z: 6 8.793 1.828 0.477 0.568 1.000 0.400 CB 1.364 6 residues pruned to eliminate duplicates Z: 7 5.792 1.728 0.478 0.495 0.833 0.333 CB 1.117 7 residues pruned to eliminate duplicates Z: 7 10.625 1.850 0.499 0.610 1.000 0.500 CB 1.409 6 residues pruned to eliminate duplicates Z: 8 8.813 1.767 0.364 0.720 1.000 0.571 CB 1.133 7 residues pruned to eliminate duplicates Z: 6 3.010 1.537 0.081 0.245 1.000 0.200 CB 1.088 6 residues pruned to eliminate duplicates Z: 18 10.699 1.728 0.440 0.470 0.941 0.588 CB 1.142 16 residues pruned to eliminate duplicates Z: 6 2.660 1.669 0.640 0.157 0.800 0.400 CA 0.827 6 residues pruned to eliminate duplicates Z: 20 20.590 2.006 0.259 0.646 1.000 0.737 CA 1.632 20 residues pruned to eliminate duplicates Z: 32 20.864 1.938 0.462 0.573 0.871 0.613 CB 1.415 32 residues pruned to eliminate duplicates Z: 37 31.337 2.026 0.569 0.658 0.972 0.639 CB 1.459 37 residues pruned to eliminate duplicates Z: 24 22.306 2.002 0.318 0.634 1.000 0.870 CB 1.553 24 residues pruned to eliminate duplicates Z: 37 24.938 2.018 0.389 0.652 0.944 0.778 CB 1.363 37 residues pruned to eliminate duplicates Z: 38 26.469 2.003 0.480 0.619 0.919 0.676 CB 1.427 38 residues pruned to eliminate duplicates Z: 19 22.632 2.044 0.437 0.611 1.000 0.778 CA 1.634 19 residues pruned to eliminate duplicates Z: 40 29.555 1.965 0.613 0.650 0.949 0.590 CB 1.369 40 residues pruned to eliminate duplicates Z: 40 21.931 1.931 0.305 0.597 0.923 0.641 CB 1.376 37 residues pruned to eliminate duplicates Z: 11 15.689 2.069 0.491 0.796 0.900 0.900 CA 1.379 11 residues pruned to eliminate duplicates Z: 26 20.089 1.969 0.365 0.542 0.960 0.760 CB 1.495 26 residues pruned to eliminate duplicates Z: 37 30.900 2.034 0.543 0.669 0.944 0.639 CB 1.486 37 residues pruned to eliminate duplicates Z: 53 36.536 2.029 0.547 0.653 0.923 0.673 CB 1.517 56 residues pruned to eliminate duplicates Z: 11 15.162 2.138 0.665 0.833 0.900 0.900 CA 1.123 11 residues pruned to eliminate duplicates Z: 17 15.383 1.987 0.645 0.653 0.875 0.688 CA 1.166 17 residues pruned to eliminate duplicates Z: 37 31.095 2.088 0.703 0.689 0.917 0.750 CB 1.337 60 residues pruned to eliminate duplicates Z: 10 18.194 2.157 1.055 0.883 1.000 0.778 CA 0.989 10 residues pruned to eliminate duplicates Z: 19 17.221 1.914 0.705 0.604 0.944 0.778 CB 1.193 19 residues pruned to eliminate duplicates Z: 17 17.795 2.051 0.810 0.646 0.875 0.500 CB 1.195 17 residues pruned to eliminate duplicates Z: 51 34.004 2.003 0.553 0.641 0.920 0.640 CB 1.473 51 residues pruned to eliminate duplicates Z: 35 24.058 1.964 0.524 0.627 0.912 0.618 CB 1.341 35 residues pruned to eliminate duplicates Z: 19 16.178 1.914 0.803 0.582 0.889 0.500 CB 1.149 19 residues pruned to eliminate duplicates Z: 17 17.023 2.031 0.723 0.682 0.938 0.312 CB 1.098 17 residues pruned to eliminate duplicates Z: 34 29.254 2.002 0.743 0.681 0.909 0.576 CB 1.359 34 residues pruned to eliminate duplicates Z: 35 30.682 2.015 0.646 0.669 0.941 0.735 CB 1.442 35 residues pruned to eliminate duplicates Z: 35 26.943 1.979 0.797 0.638 0.882 0.588 CB 1.294 35 residues pruned to eliminate duplicates Z: 20 24.000 2.014 0.593 0.691 0.895 0.684 CA 1.610 Z: 16 22.315 2.034 0.644 0.756 0.933 0.667 CA 1.469 16 residues pruned to eliminate duplicates Z: 19 27.189 2.112 0.705 0.678 0.944 0.556 CA 1.600 20 residues pruned to eliminate duplicates Z: 12 23.194 2.059 0.553 0.867 1.000 0.818 CA 1.600 12 residues pruned to eliminate duplicates Z: 18 25.788 2.081 0.635 0.703 1.000 0.706 CA 1.527 18 residues pruned to eliminate duplicates Z: 18 24.577 2.062 0.585 0.691 0.882 0.647 CA 1.736 18 residues pruned to eliminate duplicates Z: 27 24.029 1.988 0.647 0.583 0.846 0.538 CA 1.571 20 residues pruned to eliminate duplicates Z: 13 19.096 2.061 0.598 0.811 0.833 0.500 CB 1.532 13 residues pruned to eliminate duplicates Z: 19 24.635 1.951 0.783 0.705 0.889 0.667 CB 1.558 19 residues pruned to eliminate duplicates Z: 18 25.060 2.046 0.643 0.702 0.882 0.588 CA 1.705 18 residues pruned to eliminate duplicates Z: 9 5.533 1.541 0.651 0.332 0.875 0.375 CB 1.056 4 residues pruned to eliminate duplicates Z: 13 25.889 2.059 0.929 0.898 0.917 0.417 CB 1.469 17 residues pruned to eliminate duplicates Z: 13 26.499 2.029 1.132 0.916 0.833 0.250 CB 1.498 13 residues pruned to eliminate duplicates Z: 14 27.485 2.067 0.695 0.882 0.923 0.769 CA 1.706 14 residues pruned to eliminate duplicates Z: 20 26.114 2.007 0.794 0.656 0.947 0.684 CB 1.520 19 residues pruned to eliminate duplicates Z: 15 27.882 1.969 0.717 0.863 1.000 0.714 N 1.617 15 residues pruned to eliminate duplicates Z: 18 31.817 2.100 0.802 0.756 1.000 0.765 CB 1.624 39 residues pruned to eliminate duplicates Z: 21 24.718 1.974 0.701 0.656 0.950 0.450 CB 1.500 Z: 14 27.930 2.026 0.669 0.902 1.000 0.538 N 1.634 15 residues pruned to eliminate duplicates Z: 15 28.776 1.943 0.792 0.868 1.000 0.571 CA 1.615 15 residues pruned to eliminate duplicates Z: 20 22.703 2.014 0.644 0.657 0.895 0.421 CB 1.520 20 residues pruned to eliminate duplicates Z: 20 26.915 1.994 0.746 0.687 0.947 0.474 CB 1.577 20 residues pruned to eliminate duplicates Z: 13 35.558 2.138 1.076 0.922 0.917 0.417 CB 1.775 13 residues pruned to eliminate duplicates Z: 21 23.680 1.967 0.774 0.677 0.850 0.500 CB 1.517 21 residues pruned to eliminate duplicates Z: 19 24.930 2.045 0.750 0.695 0.889 0.389 CB 1.546 19 residues pruned to eliminate duplicates Z: 20 27.196 2.014 0.833 0.682 0.895 0.316 CB 1.598 20 residues pruned to eliminate duplicates Z: 16 29.138 2.056 0.890 0.722 1.000 0.533 CA 1.584 16 residues pruned to eliminate duplicates Z: 20 30.417 2.023 0.869 0.714 0.947 0.737 CA 1.605 20 residues pruned to eliminate duplicates Z: 8 6.055 1.735 0.929 0.360 0.857 0.429 CB 0.928 8 residues pruned to eliminate duplicates Z: 6 3.723 1.450 1.041 0.294 0.800 0.200 CA 0.885 6 residues pruned to eliminate duplicates Z: 28 39.827 2.240 0.842 0.736 1.000 0.667 CB 1.502 55 residues pruned to eliminate duplicates Z: 28 36.497 2.229 0.761 0.713 0.963 0.556 CB 1.532 28 residues pruned to eliminate duplicates Z: 28 33.936 2.217 0.730 0.675 0.963 0.704 CB 1.505 28 residues pruned to eliminate duplicates Z: 6 3.273 1.766 0.619 0.300 0.600 0.200 CA 1.066 6 residues pruned to eliminate duplicates Z: 16 13.535 2.094 0.339 0.366 0.933 0.400 CA 1.542 16 residues pruned to eliminate duplicates Z: 39 30.157 2.090 0.619 0.579 0.895 0.526 CB 1.497 42 residues pruned to eliminate duplicates Z: 18 29.232 2.284 0.742 0.795 0.941 0.706 CB 1.462 18 residues pruned to eliminate duplicates Z: 42 27.343 2.056 0.660 0.526 0.878 0.463 CB 1.389 63 residues pruned to eliminate duplicates Z: 29 27.323 2.135 0.770 0.584 0.929 0.571 CB 1.358 29 residues pruned to eliminate duplicates Z: 26 33.948 2.291 0.786 0.656 0.920 0.480 CB 1.560 26 residues pruned to eliminate duplicates Z: 27 33.810 2.244 0.707 0.664 0.923 0.423 CB 1.612 27 residues pruned to eliminate duplicates Z: 30 32.811 2.119 0.721 0.635 0.966 0.448 CB 1.525 30 residues pruned to eliminate duplicates Z: 30 29.589 2.159 0.710 0.618 0.931 0.448 CB 1.430 30 residues pruned to eliminate duplicates Z: 27 37.626 2.250 0.760 0.690 0.962 0.500 CB 1.630 27 residues pruned to eliminate duplicates Z: 28 27.678 2.165 0.743 0.642 0.926 0.370 CB 1.334 28 residues pruned to eliminate duplicates Z: 31 26.285 2.113 0.719 0.565 0.867 0.300 CB 1.431 31 residues pruned to eliminate duplicates Z: 28 28.270 2.186 0.763 0.631 0.852 0.222 CB 1.465 28 residues pruned to eliminate duplicates Z: 28 24.054 2.124 0.779 0.645 0.778 0.333 CB 1.375 28 residues pruned to eliminate duplicates Z: 26 26.685 2.224 0.836 0.686 0.880 0.440 CB 1.252 26 residues pruned to eliminate duplicates Z: 29 20.087 2.023 0.699 0.541 0.893 0.357 CB 1.189 29 residues pruned to eliminate duplicates Z: 51 36.353 2.158 0.683 0.553 0.900 0.460 CB 1.493 67 residues pruned to eliminate duplicates Z: 6 4.037 1.898 0.766 0.296 0.600 0.600 CB 1.128 6 residues pruned to eliminate duplicates Z: 27 22.162 2.073 0.505 0.474 0.923 0.654 CB 1.549 27 residues pruned to eliminate duplicates Z: 25 23.148 2.121 0.532 0.506 0.917 0.708 CB 1.576 25 residues pruned to eliminate duplicates Z: 38 25.909 2.034 0.718 0.561 0.865 0.541 CB 1.328 38 residues pruned to eliminate duplicates Z: 26 23.968 2.100 0.566 0.505 0.920 0.680 CB 1.575 26 residues pruned to eliminate duplicates Z: 26 24.317 2.094 0.630 0.524 0.920 0.680 CB 1.513 26 residues pruned to eliminate duplicates Z: 26 25.347 2.105 0.628 0.546 0.920 0.640 CB 1.537 26 residues pruned to eliminate duplicates Z: 25 23.395 2.117 0.587 0.572 0.917 0.583 CB 1.448 25 residues pruned to eliminate duplicates Z: 29 21.987 2.007 0.624 0.518 0.893 0.643 CB 1.403 29 residues pruned to eliminate duplicates Z: 25 24.265 2.072 0.575 0.509 0.958 0.708 CB 1.571 25 residues pruned to eliminate duplicates Z: 24 24.537 2.130 0.506 0.561 0.957 0.652 CB 1.571 24 residues pruned to eliminate duplicates Z: 25 25.246 2.126 0.555 0.515 0.958 0.667 CB 1.602 26 residues pruned to eliminate duplicates Z: 12 16.627 2.020 0.461 0.769 0.909 0.455 CA 1.473 12 residues pruned to eliminate duplicates Z: 24 26.917 2.157 0.722 0.571 0.913 0.652 CB 1.546 21 residues pruned to eliminate duplicates Z: 12 27.202 2.178 0.736 0.851 1.000 0.364 CB 1.606 14 residues pruned to eliminate duplicates Z: 11 22.103 2.130 0.739 0.853 1.000 0.700 CB 1.394 11 residues pruned to eliminate duplicates Z: 28 21.706 2.048 0.514 0.487 0.926 0.556 CB 1.474 28 residues pruned to eliminate duplicates Z: 25 27.374 2.157 0.693 0.615 0.917 0.625 CB 1.497 25 residues pruned to eliminate duplicates Z: 31 21.117 2.058 0.415 0.452 0.967 0.467 CB 1.438 31 residues pruned to eliminate duplicates Z: 35 23.026 2.090 0.475 0.493 0.912 0.471 CB 1.415 35 residues pruned to eliminate duplicates Z: 12 7.478 1.743 0.367 0.311 0.818 0.364 CB 1.426 Z: 10 11.139 1.694 0.607 0.612 1.000 0.667 CA 1.226 11 residues pruned to eliminate duplicates Z: 6 5.018 1.635 0.228 0.465 1.000 0.600 CB 1.157 Z: 16 19.526 2.014 0.462 0.567 0.933 0.600 CA 1.719 22 residues pruned to eliminate duplicates Z: 12 12.972 1.854 0.507 0.502 1.000 0.636 CB 1.398 12 residues pruned to eliminate duplicates Z: 6 4.363 1.923 0.681 0.238 0.600 0.400 CA 1.365 6 residues pruned to eliminate duplicates Z: 11 10.519 2.104 0.120 0.556 0.800 0.400 CA 1.671 11 residues pruned to eliminate duplicates Z: 17 18.373 2.029 0.443 0.593 0.875 0.688 CA 1.641 17 residues pruned to eliminate duplicates Z: 7 5.908 1.792 0.508 0.251 0.833 0.500 CB 1.426 Z: 7 6.335 1.548 0.650 0.462 1.000 0.667 CA 1.052 14 residues pruned to eliminate duplicates Z: 6 2.735 1.591 0.337 0.433 0.800 0.600 CB 0.770 6 residues pruned to eliminate duplicates Z: 15 5.463 1.676 0.380 0.420 0.786 0.357 CB 0.873 15 residues pruned to eliminate duplicates Z: 38 23.813 1.923 0.614 0.477 0.919 0.595 CB 1.406 38 residues pruned to eliminate duplicates Z: 9 7.222 1.898 0.292 0.514 0.875 0.625 CB 1.174 9 residues pruned to eliminate duplicates Z: 38 24.112 1.940 0.547 0.460 0.973 0.595 CB 1.414 38 residues pruned to eliminate duplicates Z: 28 20.116 1.970 0.439 0.450 1.000 0.519 CB 1.437 28 residues pruned to eliminate duplicates Z: 12 14.441 2.053 0.445 0.624 1.000 0.545 CB 1.306 12 residues pruned to eliminate duplicates Z: 23 22.487 2.050 0.481 0.588 1.000 0.545 CB 1.451 23 residues pruned to eliminate duplicates Z: 34 23.425 1.960 0.466 0.549 0.939 0.667 CB 1.440 34 residues pruned to eliminate duplicates Z: 27 18.365 1.959 0.437 0.475 0.885 0.577 CB 1.483 27 residues pruned to eliminate duplicates Z: 30 17.371 1.936 0.447 0.481 0.862 0.586 CB 1.362 29 residues pruned to eliminate duplicates Z: 12 19.344 1.992 1.051 0.721 1.000 0.636 CB 1.169 12 residues pruned to eliminate duplicates Z: 19 18.828 2.028 0.571 0.437 0.944 0.556 CA 1.575 20 residues pruned to eliminate duplicates Z: 15 18.790 1.967 0.730 0.822 1.000 0.643 CB 1.116 15 residues pruned to eliminate duplicates Z: 21 16.846 1.914 0.669 0.421 0.900 0.300 CB 1.423 21 residues pruned to eliminate duplicates Z: 20 19.047 2.003 0.580 0.444 0.947 0.368 CA 1.544 20 residues pruned to eliminate duplicates Z: 20 16.546 1.925 0.658 0.431 0.947 0.421 CB 1.348 20 residues pruned to eliminate duplicates Z: 20 17.291 2.002 0.626 0.398 0.895 0.474 CB 1.516 19 residues pruned to eliminate duplicates Z: 10 9.794 2.006 0.367 0.731 0.778 0.778 CB 1.243 10 residues pruned to eliminate duplicates Z: 13 10.725 2.038 0.445 0.539 0.833 0.750 CA 1.214 13 residues pruned to eliminate duplicates Z: 13 11.190 2.044 0.433 0.551 0.833 0.583 CA 1.259 13 residues pruned to eliminate duplicates Z: 16 13.587 1.982 0.416 0.512 0.867 0.533 CA 1.425 21 residues pruned to eliminate duplicates Z: 11 18.011 2.050 0.443 0.847 1.000 0.900 CA 1.429 11 residues pruned to eliminate duplicates Z: 17 13.064 1.810 0.687 0.442 0.938 0.562 CA 1.211 17 residues pruned to eliminate duplicates Z: 14 17.975 2.098 0.803 0.563 0.923 0.385 CA 1.344 18 residues pruned to eliminate duplicates Z: 10 17.486 2.063 0.578 0.802 0.889 0.444 CA 1.547 10 residues pruned to eliminate duplicates Z: 18 14.747 1.900 0.657 0.407 0.941 0.294 CB 1.330 18 residues pruned to eliminate duplicates Z: 11 17.130 2.129 0.754 0.664 0.900 0.600 CA 1.385 11 residues pruned to eliminate duplicates Z: 17 18.021 2.016 0.731 0.494 0.938 0.500 CB 1.385 18 residues pruned to eliminate duplicates 280 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 7 D: 12 E: 11 F: 42 G: 8 H: 20 I: 95 J: 10 K: 18 L: 31 M: 13 CC for partial structure against native data = 23.68 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.466, Connect. = 0.671 for dens.mod. cycle 1 = 0.300, Contrast = 0.534, Connect. = 0.700 for dens.mod. cycle 2 = 0.300, Contrast = 0.599, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.595, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.596, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.594, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.595, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.594, Connect. = 0.747 for dens.mod. cycle 8 = 0.300, Contrast = 0.594, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.593, Connect. = 0.751 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2459 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 517 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 34.272 2.221 0.751 0.930 1.000 0.733 CB 1.591 B: 15 24.438 2.277 0.676 0.897 0.857 0.714 CB 1.429 16 residues pruned to eliminate duplicates C: 16 26.094 2.199 0.637 0.900 1.000 0.667 CB 1.337 16 residues pruned to eliminate duplicates D: 10 10.257 1.925 0.315 0.768 0.667 0.556 N 1.598 E: 16 33.082 2.193 0.859 0.934 1.000 0.533 CB 1.462 16 residues pruned to eliminate duplicates F: 12 14.765 2.107 0.594 0.802 0.818 0.636 CB 1.244 9 residues pruned to eliminate duplicates G: 14 33.189 2.119 0.735 0.919 1.000 0.769 N 1.763 H: 10 14.865 2.074 0.255 0.788 0.889 0.667 CA 1.663 I: 7 3.866 1.705 0.233 0.630 1.000 0.833 CB 0.664 J: 11 24.195 2.241 0.793 0.893 0.900 0.500 CB 1.519 12 residues pruned to eliminate duplicates K: 17 24.372 2.045 0.834 0.873 1.000 0.625 CB 1.184 17 residues pruned to eliminate duplicates L: 21 30.856 2.229 0.663 0.667 0.950 0.650 CB 1.680 10 residues pruned to eliminate duplicates M: 14 30.353 2.064 0.730 0.876 1.000 0.769 N 1.713 14 residues pruned to eliminate duplicates N: 14 25.458 2.027 0.761 0.817 0.923 0.769 N 1.627 14 residues pruned to eliminate duplicates O: 23 19.070 1.957 0.774 0.554 0.773 0.591 CB 1.437 P: 10 13.158 1.963 0.376 0.895 1.000 0.667 CA 1.164 Q: 10 17.392 2.140 0.589 0.696 1.000 0.556 CB 1.427 R: 17 28.340 2.119 0.950 0.858 0.938 0.688 CB 1.346 17 residues pruned to eliminate duplicates S: 12 16.628 1.896 0.651 0.729 0.909 0.727 CB 1.433 T: 10 16.503 1.964 0.566 0.737 1.000 0.889 CB 1.446 U: 14 27.894 2.116 0.469 0.909 1.000 0.846 N 1.766 14 residues pruned to eliminate duplicates V: 12 15.172 1.945 0.573 0.693 1.000 0.455 CA 1.253 11 residues pruned to eliminate duplicates W: 9 18.882 2.279 0.599 0.751 1.000 0.875 CA 1.465 10 residues pruned to eliminate duplicates X: 9 12.999 2.023 0.209 0.857 1.000 0.625 CA 1.385 9 residues pruned to eliminate duplicates Y: 17 11.152 1.778 0.326 0.522 0.938 0.750 CB 1.235 Z: 10 12.323 1.994 0.349 0.882 0.889 0.667 CA 1.243 10 residues pruned to eliminate duplicates Z: 50 36.841 2.149 0.682 0.597 0.918 0.653 CB 1.445 38 residues pruned to eliminate duplicates Z: 9 14.556 2.081 0.214 0.883 1.000 0.875 CA 1.473 9 residues pruned to eliminate duplicates Z: 6 6.727 1.895 0.549 0.791 1.000 1.000 CB 0.794 7 residues pruned to eliminate duplicates Z: 14 28.735 2.063 0.728 0.896 1.000 0.538 N 1.601 14 residues pruned to eliminate duplicates Z: 25 16.646 1.869 0.399 0.503 0.875 0.500 CA 1.480 24 residues pruned to eliminate duplicates Z: 11 14.201 2.081 0.580 0.753 0.900 0.500 CB 1.212 11 residues pruned to eliminate duplicates Z: 15 28.325 1.982 0.739 0.832 1.000 0.500 CB 1.649 14 residues pruned to eliminate duplicates Z: 23 27.176 2.206 0.654 0.654 0.818 0.727 CB 1.682 23 residues pruned to eliminate duplicates Z: 11 16.756 2.034 0.273 0.823 1.000 0.800 CB 1.547 11 residues pruned to eliminate duplicates Z: 16 28.869 2.177 0.884 0.887 0.933 0.733 CB 1.403 16 residues pruned to eliminate duplicates Z: 25 23.313 2.135 0.674 0.492 0.792 0.542 CB 1.695 25 residues pruned to eliminate duplicates Z: 23 22.657 2.146 0.478 0.624 0.864 0.636 CB 1.569 23 residues pruned to eliminate duplicates Z: 11 15.246 2.115 0.316 0.841 0.900 0.800 CB 1.436 11 residues pruned to eliminate duplicates Z: 14 31.720 2.088 0.796 0.882 1.000 0.462 N 1.697 15 residues pruned to eliminate duplicates Z: 14 23.919 2.073 0.553 0.878 0.923 0.692 N 1.619 14 residues pruned to eliminate duplicates Z: 7 2.902 1.671 0.071 0.245 0.667 0.333 C 1.333 Z: 18 15.968 1.863 0.742 0.601 0.882 0.706 CB 1.229 18 residues pruned to eliminate duplicates Z: 16 15.667 1.974 0.484 0.522 0.867 0.667 CB 1.559 16 residues pruned to eliminate duplicates Z: 21 11.346 1.824 0.331 0.598 0.800 0.450 CB 1.190 Z: 16 39.243 2.220 1.137 0.926 1.000 0.800 CB 1.497 16 residues pruned to eliminate duplicates Z: 23 26.677 2.196 0.506 0.691 0.909 0.773 CB 1.589 24 residues pruned to eliminate duplicates Z: 10 14.181 1.964 0.505 0.814 0.889 0.333 CB 1.368 Z: 9 20.554 2.064 0.750 0.846 1.000 0.875 CA 1.495 9 residues pruned to eliminate duplicates Z: 15 35.849 2.240 1.086 0.912 1.000 0.571 CB 1.453 15 residues pruned to eliminate duplicates Z: 11 17.924 2.003 0.707 0.868 1.000 0.400 CB 1.212 10 residues pruned to eliminate duplicates Z: 10 18.067 1.974 0.700 0.757 1.000 0.889 CB 1.427 10 residues pruned to eliminate duplicates Z: 10 17.099 2.208 0.690 0.843 0.778 0.778 CB 1.462 10 residues pruned to eliminate duplicates Z: 12 14.377 1.907 0.718 0.891 1.000 0.909 CA 0.951 21 residues pruned to eliminate duplicates Z: 6 6.692 1.727 0.360 0.660 0.800 0.800 CA 1.373 Z: 26 16.327 1.849 0.696 0.475 0.920 0.440 CB 1.161 29 residues pruned to eliminate duplicates Z: 14 25.944 2.040 0.525 0.869 1.000 0.846 CA 1.689 14 residues pruned to eliminate duplicates Z: 14 29.111 2.083 0.694 0.895 1.000 0.692 N 1.639 14 residues pruned to eliminate duplicates Z: 10 18.600 1.963 0.649 0.756 1.000 0.778 CA 1.526 10 residues pruned to eliminate duplicates Z: 10 11.105 1.834 0.467 0.567 0.889 0.778 CA 1.451 11 residues pruned to eliminate duplicates Z: 11 10.741 1.748 0.677 0.458 0.900 0.800 CB 1.344 Z: 25 24.110 2.078 0.552 0.553 0.958 0.625 CB 1.512 25 residues pruned to eliminate duplicates Z: 13 4.798 1.533 0.659 0.349 0.750 0.333 N 0.855 Z: 10 11.577 1.775 0.658 0.663 0.889 0.778 CB 1.268 Z: 9 8.670 1.721 0.409 0.631 1.000 0.750 CB 1.118 Z: 11 4.923 1.575 0.288 0.388 0.900 0.500 CB 0.960 8 residues pruned to eliminate duplicates Z: 15 27.347 1.955 0.866 0.883 1.000 0.571 N 1.449 15 residues pruned to eliminate duplicates Z: 22 10.690 1.848 0.308 0.439 0.857 0.429 CB 1.198 22 residues pruned to eliminate duplicates Z: 11 17.168 1.872 0.817 0.840 0.900 0.800 CB 1.323 10 residues pruned to eliminate duplicates Z: 19 20.530 2.010 0.593 0.600 0.889 0.500 CB 1.546 19 residues pruned to eliminate duplicates Z: 11 11.730 1.991 0.287 0.878 1.000 1.000 CA 1.050 11 residues pruned to eliminate duplicates Z: 10 17.287 1.987 0.382 0.848 1.000 0.889 CA 1.556 10 residues pruned to eliminate duplicates Z: 17 32.348 2.146 0.770 0.858 1.000 0.625 CB 1.567 17 residues pruned to eliminate duplicates Z: 18 19.194 1.978 0.386 0.859 0.882 0.706 CA 1.416 18 residues pruned to eliminate duplicates Z: 16 31.041 2.205 0.751 0.918 1.000 0.667 CB 1.463 16 residues pruned to eliminate duplicates Z: 9 14.687 2.009 0.593 0.831 1.000 0.875 CA 1.219 9 residues pruned to eliminate duplicates Z: 17 25.484 2.101 0.607 0.892 1.000 1.000 CA 1.356 17 residues pruned to eliminate duplicates Z: 7 5.722 1.653 0.097 0.548 1.000 0.833 CB 1.229 Z: 6 4.661 1.733 0.400 0.482 0.800 0.600 N 1.094 Z: 6 2.625 1.556 0.268 0.430 0.600 0.600 N 1.066 Z: 10 14.686 1.982 0.576 0.822 0.889 0.667 CB 1.333 10 residues pruned to eliminate duplicates Z: 13 15.898 1.965 0.527 0.916 1.000 0.750 CB 1.080 10 residues pruned to eliminate duplicates Z: 42 20.130 1.859 0.337 0.491 0.902 0.683 CB 1.414 21 residues pruned to eliminate duplicates Z: 8 4.155 1.575 0.595 0.440 0.571 0.286 CB 1.163 8 residues pruned to eliminate duplicates Z: 47 18.568 1.847 0.499 0.480 0.870 0.457 CB 1.160 47 residues pruned to eliminate duplicates Z: 11 20.885 1.940 0.788 0.820 1.000 0.700 CA 1.442 10 residues pruned to eliminate duplicates Z: 36 21.081 1.965 0.333 0.566 0.914 0.686 CA 1.396 36 residues pruned to eliminate duplicates Z: 8 9.529 1.700 0.530 0.724 1.000 0.857 CB 1.131 Z: 11 11.259 1.862 0.272 0.762 0.900 0.600 CB 1.323 11 residues pruned to eliminate duplicates Z: 37 24.932 2.014 0.344 0.616 0.944 0.667 CA 1.457 37 residues pruned to eliminate duplicates Z: 12 17.500 1.807 0.697 0.882 1.000 0.455 CB 1.245 Z: 23 15.907 1.844 0.708 0.478 0.864 0.636 CB 1.275 10 residues pruned to eliminate duplicates Z: 12 17.344 1.742 0.657 0.874 1.000 0.818 CB 1.319 12 residues pruned to eliminate duplicates Z: 12 13.269 1.782 0.257 0.885 1.000 1.000 CB 1.290 11 residues pruned to eliminate duplicates Z: 36 27.197 2.025 0.600 0.672 0.886 0.600 CB 1.367 36 residues pruned to eliminate duplicates Z: 11 17.420 1.999 0.305 0.881 1.000 0.900 CA 1.529 11 residues pruned to eliminate duplicates Z: 29 17.634 1.939 0.361 0.488 0.964 0.536 CB 1.326 23 residues pruned to eliminate duplicates Z: 24 26.857 2.143 0.705 0.619 0.870 0.739 CB 1.574 24 residues pruned to eliminate duplicates Z: 36 22.829 2.010 0.291 0.614 0.943 0.686 CA 1.416 36 residues pruned to eliminate duplicates Z: 8 5.389 1.678 0.206 0.450 0.857 0.286 CB 1.236 Z: 7 8.364 1.808 0.496 0.727 0.833 0.667 O 1.235 Z: 10 14.317 2.122 0.806 0.896 1.000 0.667 CA 0.892 10 residues pruned to eliminate duplicates Z: 13 18.168 2.242 0.399 0.582 0.917 0.750 CB 1.685 13 residues pruned to eliminate duplicates Z: 14 29.472 2.104 0.686 0.870 1.000 0.769 CA 1.682 14 residues pruned to eliminate duplicates Z: 12 16.610 1.902 0.767 0.900 1.000 0.909 CB 1.064 12 residues pruned to eliminate duplicates Z: 10 18.331 2.160 0.544 0.733 1.000 0.556 CB 1.486 10 residues pruned to eliminate duplicates Z: 14 13.112 1.733 0.492 0.854 0.923 0.385 CB 1.126 14 residues pruned to eliminate duplicates Z: 8 7.981 1.856 0.504 0.714 1.000 0.714 CB 0.890 Z: 10 17.463 2.023 0.434 0.867 1.000 0.889 CB 1.467 11 residues pruned to eliminate duplicates Z: 6 4.822 1.631 0.228 0.653 0.800 0.800 N 1.167 6 1.752 1.520 -0.069 0.352 0.600 0.600 O 1.083 ? Z: 11 13.294 1.814 0.319 0.883 1.000 0.900 CB 1.271 11 residues pruned to eliminate duplicates Z: 6 3.550 1.587 0.316 0.468 0.800 0.600 N 0.982 6 residues pruned to eliminate duplicates Z: 10 14.723 1.981 0.414 0.786 1.000 0.556 CB 1.362 10 residues pruned to eliminate duplicates Z: 10 9.362 1.793 0.692 0.530 1.000 0.667 N 0.998 10 residues pruned to eliminate duplicates 6 1.437 1.227 0.217 0.297 0.600 0.400 O 0.900 ? Z: 10 18.826 2.051 0.776 0.730 1.000 0.556 CB 1.401 10 residues pruned to eliminate duplicates Z: 11 15.708 2.048 0.155 0.828 1.000 0.900 CA 1.582 11 residues pruned to eliminate duplicates Z: 11 20.939 2.155 0.631 0.794 0.900 0.700 CA 1.617 13 residues pruned to eliminate duplicates Z: 15 15.394 2.150 -0.034 0.882 1.000 1.000 CB 1.434 15 residues pruned to eliminate duplicates Z: 6 4.889 1.671 0.106 0.823 1.000 1.000 CB 0.894 Z: 7 4.098 1.707 0.625 0.288 0.667 0.333 CB 1.149 Z: 11 13.329 2.065 0.481 0.787 1.000 0.700 CA 1.071 11 residues pruned to eliminate duplicates Z: 6 7.790 1.844 0.337 0.478 1.000 0.600 CA 1.446 6 residues pruned to eliminate duplicates Z: 6 2.585 1.404 0.263 0.413 0.600 0.400 CA 1.189 Z: 15 32.588 2.280 0.672 0.936 1.000 0.786 CB 1.591 15 residues pruned to eliminate duplicates Z: 27 29.824 2.168 0.712 0.704 0.962 0.577 CB 1.361 27 residues pruned to eliminate duplicates Z: 10 12.980 1.932 0.572 0.816 0.889 0.444 CB 1.218 10 residues pruned to eliminate duplicates Z: 12 15.442 1.815 0.615 0.877 0.909 0.545 CB 1.269 13 residues pruned to eliminate duplicates Z: 10 7.798 1.902 0.295 0.399 0.889 0.778 CB 1.320 Z: 8 9.211 1.856 0.785 0.595 0.857 0.857 CB 1.119 Z: 7 5.028 1.754 0.198 0.595 0.833 0.333 CA 1.070 7 residues pruned to eliminate duplicates Z: 10 18.392 2.208 0.749 0.825 0.778 0.667 CB 1.540 10 residues pruned to eliminate duplicates Z: 10 5.047 1.663 0.346 0.548 0.889 0.556 CB 0.807 10 residues pruned to eliminate duplicates Z: 12 7.054 1.721 0.131 0.576 0.909 0.455 CB 1.117 6 residues pruned to eliminate duplicates Z: 19 9.814 1.701 0.545 0.435 0.889 0.556 CB 1.059 15 residues pruned to eliminate duplicates Z: 9 6.863 1.666 0.217 0.565 0.875 0.625 CB 1.284 9 residues pruned to eliminate duplicates Z: 10 18.028 2.060 0.654 0.917 1.000 0.889 CB 1.245 10 residues pruned to eliminate duplicates Z: 14 7.623 1.835 0.214 0.468 0.769 0.538 CB 1.274 14 residues pruned to eliminate duplicates 7 1.929 1.712 -0.051 0.422 1.000 0.667 CB 0.525 ? Z: 12 12.884 1.738 0.391 0.913 1.000 0.636 CA 1.136 11 residues pruned to eliminate duplicates Z: 30 16.877 1.824 0.807 0.378 0.793 0.483 CB 1.367 24 residues pruned to eliminate duplicates Z: 9 7.476 1.734 0.622 0.401 0.875 0.500 CB 1.192 Z: 13 6.426 1.518 -0.121 0.710 1.000 0.583 N 1.149 Z: 19 14.850 1.993 0.487 0.461 0.944 0.667 CA 1.301 19 residues pruned to eliminate duplicates Z: 14 22.751 1.976 0.416 0.885 1.000 0.769 N 1.628 14 residues pruned to eliminate duplicates Z: 9 12.546 1.910 0.248 0.872 0.875 0.500 CB 1.549 9 residues pruned to eliminate duplicates Z: 6 6.077 1.647 0.384 0.613 1.000 0.800 CA 1.071 Z: 11 15.801 1.838 0.473 0.866 1.000 1.000 CB 1.351 16 residues pruned to eliminate duplicates Z: 13 20.635 2.022 0.394 0.798 1.000 0.583 CA 1.629 13 residues pruned to eliminate duplicates Z: 24 24.932 2.154 0.754 0.619 0.783 0.696 CB 1.571 24 residues pruned to eliminate duplicates Z: 11 16.786 1.984 0.365 0.860 1.000 0.900 CA 1.441 11 residues pruned to eliminate duplicates Z: 20 28.078 2.021 0.774 0.670 0.947 0.632 CA 1.621 20 residues pruned to eliminate duplicates Z: 10 18.326 2.287 0.605 0.817 0.778 0.444 CB 1.624 10 residues pruned to eliminate duplicates Z: 8 6.180 1.689 0.293 0.463 0.857 0.714 CB 1.296 5 residues pruned to eliminate duplicates Z: 33 12.765 1.815 0.381 0.369 0.781 0.469 CB 1.327 33 residues pruned to eliminate duplicates Z: 14 28.370 2.100 0.711 0.895 0.923 0.462 CB 1.700 14 residues pruned to eliminate duplicates Z: 7 6.112 1.882 0.445 0.508 0.833 0.667 CB 1.092 Z: 27 12.857 1.915 0.360 0.398 0.962 0.500 CB 1.121 27 residues pruned to eliminate duplicates Z: 6 7.341 1.836 0.312 0.801 1.000 0.800 N 1.047 Z: 10 16.550 1.972 0.385 0.834 1.000 0.667 CA 1.514 10 residues pruned to eliminate duplicates Z: 7 9.250 1.824 0.394 0.637 1.000 0.833 O 1.307 7 residues pruned to eliminate duplicates Z: 11 5.935 1.577 0.356 0.406 0.900 0.600 CA 1.076 11 residues pruned to eliminate duplicates Z: 10 8.874 1.681 0.324 0.602 1.000 0.556 N 1.206 Z: 9 10.827 1.904 0.080 0.910 1.000 0.750 CA 1.320 9 residues pruned to eliminate duplicates Z: 14 25.325 2.054 0.456 0.877 1.000 0.769 N 1.706 14 residues pruned to eliminate duplicates Z: 10 10.120 2.014 0.318 0.900 1.000 0.778 CA 0.908 10 residues pruned to eliminate duplicates Z: 17 10.692 1.830 0.355 0.519 0.875 0.500 CB 1.209 Z: 10 9.777 1.741 0.646 0.550 0.889 0.667 CB 1.219 9 residues pruned to eliminate duplicates Z: 9 3.274 1.600 0.383 0.308 0.625 0.500 CB 1.036 Z: 6 3.541 1.794 -0.200 0.525 0.800 0.800 CB 1.346 Z: 6 3.146 1.642 -0.261 0.640 1.000 0.800 CB 1.017 Z: 10 4.346 1.524 0.152 0.372 0.889 0.333 CB 1.064 Z: 18 8.568 1.806 0.507 0.414 0.706 0.471 CB 1.184 18 residues pruned to eliminate duplicates Z: 7 7.941 1.797 0.185 0.719 1.000 1.000 CA 1.249 9 residues pruned to eliminate duplicates Z: 9 2.711 1.646 -0.138 0.333 0.875 0.500 CB 0.927 Z: 8 3.903 1.571 0.047 0.443 0.857 0.571 CB 1.110 Z: 8 7.244 1.697 0.350 0.605 0.857 0.714 O 1.262 7 residues pruned to eliminate duplicates Z: 11 15.241 1.981 0.407 0.812 1.000 0.700 CB 1.318 11 residues pruned to eliminate duplicates Z: 11 18.307 1.882 0.796 0.909 1.000 0.600 CB 1.216 12 residues pruned to eliminate duplicates Z: 6 4.436 1.764 0.256 0.464 0.800 0.600 CB 1.161 Z: 10 19.233 2.238 0.648 0.827 0.889 0.778 CB 1.474 10 residues pruned to eliminate duplicates Z: 36 26.055 1.995 0.463 0.667 0.914 0.829 CB 1.414 36 residues pruned to eliminate duplicates Z: 6 3.819 1.635 -0.127 0.503 1.000 0.400 CB 1.193 6 residues pruned to eliminate duplicates Z: 23 26.301 2.176 0.440 0.602 0.955 0.682 CB 1.701 23 residues pruned to eliminate duplicates Z: 28 19.069 1.932 0.420 0.499 0.963 0.667 CB 1.391 28 residues pruned to eliminate duplicates Z: 6 2.413 1.528 0.485 0.515 0.800 0.600 N 0.586 6 residues pruned to eliminate duplicates Z: 7 5.733 1.880 -0.264 0.813 1.000 0.833 CB 1.287 Z: 12 13.938 1.837 0.215 0.888 1.000 0.818 CA 1.357 12 residues pruned to eliminate duplicates Z: 8 14.327 2.126 0.167 0.894 1.000 1.000 CA 1.564 8 residues pruned to eliminate duplicates Z: 12 12.941 1.729 0.609 0.902 1.000 0.818 CB 1.000 12 residues pruned to eliminate duplicates Z: 8 3.606 1.494 0.552 0.239 0.857 0.429 N 0.928 Z: 14 3.963 1.431 0.646 0.310 0.692 0.462 CB 0.832 Z: 10 6.275 1.788 0.209 0.453 1.000 0.444 CB 1.015 10 residues pruned to eliminate duplicates Z: 8 4.589 1.623 -0.206 0.602 1.000 0.429 CB 1.221 6 residues pruned to eliminate duplicates Z: 41 33.949 2.227 0.534 0.592 0.925 0.675 CB 1.556 41 residues pruned to eliminate duplicates Z: 6 5.497 1.852 -0.047 0.845 1.000 0.800 CB 1.036 Z: 11 23.394 2.184 0.635 0.838 1.000 0.900 CA 1.549 11 residues pruned to eliminate duplicates Z: 9 12.457 1.900 0.256 0.826 0.875 0.875 CB 1.591 9 residues pruned to eliminate duplicates Z: 14 27.237 2.050 0.626 0.850 1.000 0.846 CA 1.679 14 residues pruned to eliminate duplicates Z: 25 17.526 1.887 0.374 0.455 1.000 0.667 CB 1.446 23 residues pruned to eliminate duplicates Z: 31 27.307 2.041 0.705 0.592 0.967 0.467 CB 1.358 31 residues pruned to eliminate duplicates Z: 14 31.904 2.088 0.764 0.906 1.000 0.692 CB 1.709 14 residues pruned to eliminate duplicates Z: 8 3.013 1.473 0.301 0.445 0.857 0.571 CB 0.733 6 1.776 1.239 0.759 0.521 0.600 0.400 CB 0.594 ? Z: 7 10.089 1.955 0.207 0.854 1.000 0.833 CB 1.290 7 residues pruned to eliminate duplicates Z: 12 16.517 2.131 0.570 0.700 0.909 0.727 CB 1.364 12 residues pruned to eliminate duplicates Z: 6 5.129 1.855 0.521 0.454 0.800 0.600 CB 1.066 Z: 7 8.059 1.900 -0.042 0.836 1.000 0.833 CB 1.352 Z: 10 15.608 2.179 0.570 0.924 1.000 0.556 CA 1.068 10 residues pruned to eliminate duplicates Z: 16 14.984 1.999 0.393 0.599 0.867 0.533 CB 1.460 16 residues pruned to eliminate duplicates Z: 12 14.696 1.803 0.538 0.850 0.909 0.727 CA 1.302 12 residues pruned to eliminate duplicates Z: 12 19.338 1.895 0.650 0.919 1.000 0.909 CA 1.314 11 residues pruned to eliminate duplicates Z: 12 6.118 1.740 0.352 0.450 0.727 0.636 CB 1.134 12 residues pruned to eliminate duplicates Z: 9 16.684 2.043 0.452 0.824 1.000 0.875 N 1.502 9 residues pruned to eliminate duplicates Z: 14 19.546 2.038 0.267 0.870 0.923 0.846 CA 1.661 14 residues pruned to eliminate duplicates 6 1.436 1.231 0.151 0.298 0.600 0.600 C 0.946 ? Z: 6 2.988 1.258 0.781 0.595 0.800 0.600 C 0.681 Z: 10 9.887 1.767 0.724 0.529 1.000 0.556 CB 1.051 Z: 7 2.996 1.612 -0.081 0.533 0.667 0.500 O 1.200 Z: 11 4.938 1.688 -0.050 0.539 1.000 0.600 CB 0.937 8 residues pruned to eliminate duplicates Z: 13 15.408 1.780 0.705 0.832 1.000 0.750 CB 1.100 13 residues pruned to eliminate duplicates Z: 7 10.114 1.860 0.373 0.659 1.000 0.667 CB 1.395 Z: 9 9.441 1.639 0.440 0.632 1.000 0.750 CB 1.250 9 residues pruned to eliminate duplicates Z: 13 9.671 1.804 0.589 0.284 0.917 0.583 CA 1.356 13 residues pruned to eliminate duplicates Z: 28 12.924 1.827 0.425 0.423 0.852 0.519 CB 1.214 33 residues pruned to eliminate duplicates Z: 6 2.670 1.300 0.673 0.283 0.800 0.600 CA 0.877 Z: 8 7.982 1.750 0.511 0.614 0.857 0.571 CB 1.195 8 residues pruned to eliminate duplicates Z: 6 5.537 1.907 0.172 0.420 0.800 0.400 N 1.506 6 residues pruned to eliminate duplicates Z: 19 10.390 1.802 0.455 0.412 0.889 0.389 CB 1.152 19 residues pruned to eliminate duplicates 7 1.582 1.569 -0.113 0.297 0.500 0.500 CB 1.165 ? Z: 27 19.856 1.996 0.758 0.506 0.808 0.462 CB 1.366 29 residues pruned to eliminate duplicates Z: 25 22.027 1.960 0.374 0.653 1.000 0.625 CB 1.448 25 residues pruned to eliminate duplicates Z: 18 6.286 1.754 0.391 0.465 0.765 0.353 CB 0.846 28 residues pruned to eliminate duplicates Z: 8 4.248 1.463 0.843 0.305 0.714 0.429 CB 1.035 8 residues pruned to eliminate duplicates Z: 12 14.083 1.844 0.529 0.592 1.000 0.727 CB 1.379 12 residues pruned to eliminate duplicates Z: 28 22.335 1.989 0.604 0.530 0.852 0.667 CB 1.534 31 residues pruned to eliminate duplicates Z: 6 4.018 1.265 0.176 0.727 1.000 0.600 O 0.985 Z: 34 12.858 1.758 0.338 0.434 0.848 0.515 CB 1.200 36 residues pruned to eliminate duplicates Z: 7 9.547 1.762 0.587 0.741 0.833 0.500 N 1.348 7 residues pruned to eliminate duplicates Z: 8 5.530 1.890 0.055 0.457 0.857 0.714 CB 1.278 8 residues pruned to eliminate duplicates Z: 25 18.318 1.932 0.329 0.564 0.917 0.667 CB 1.494 25 residues pruned to eliminate duplicates Z: 15 14.393 1.953 0.701 0.673 0.786 0.500 CB 1.257 15 residues pruned to eliminate duplicates Z: 10 2.304 1.460 0.175 0.166 0.667 0.222 CB 1.008 Z: 6 2.271 1.338 0.343 0.451 0.600 0.400 O 0.990 Z: 17 11.586 1.717 0.483 0.512 0.938 0.688 CB 1.199 22 residues pruned to eliminate duplicates Z: 16 18.566 1.779 0.527 0.755 1.000 0.733 CA 1.406 16 residues pruned to eliminate duplicates Z: 6 3.886 1.503 0.240 0.435 1.000 1.000 O 0.997 6 residues pruned to eliminate duplicates Z: 7 10.287 1.747 0.721 0.764 1.000 0.833 CA 1.105 7 residues pruned to eliminate duplicates Z: 28 26.364 2.122 0.597 0.686 0.963 0.519 CB 1.311 28 residues pruned to eliminate duplicates Z: 12 8.208 1.844 0.184 0.572 0.909 0.545 CB 1.162 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.318 1.458 0.335 0.407 1.000 0.800 CA 0.840 6 residues pruned to eliminate duplicates Z: 6 2.045 1.252 -0.075 0.337 1.000 0.800 O 0.944 6 residues pruned to eliminate duplicates Z: 9 6.611 1.738 0.423 0.502 0.750 0.500 CB 1.258 9 residues pruned to eliminate duplicates Z: 6 3.623 1.500 0.201 0.376 0.800 0.400 CB 1.283 Z: 7 8.459 1.770 0.758 0.678 1.000 0.667 CB 0.942 7 residues pruned to eliminate duplicates Z: 11 12.527 1.794 0.613 0.786 1.000 0.700 CB 1.065 11 residues pruned to eliminate duplicates Z: 8 5.696 1.821 0.388 0.474 0.571 0.000 N 1.531 8 residues pruned to eliminate duplicates Z: 9 11.832 1.956 0.282 0.710 1.000 0.375 CB 1.379 9 residues pruned to eliminate duplicates Z: 12 12.341 1.785 0.446 0.693 1.000 0.727 CB 1.209 12 residues pruned to eliminate duplicates Z: 12 14.640 1.864 0.333 0.820 1.000 0.909 CB 1.346 12 residues pruned to eliminate duplicates Z: 12 15.190 1.840 0.440 0.722 1.000 0.727 CB 1.414 12 residues pruned to eliminate duplicates Z: 11 14.448 1.962 0.396 0.718 0.900 0.600 CB 1.521 11 residues pruned to eliminate duplicates Z: 12 15.580 1.852 0.586 0.734 1.000 0.636 CB 1.296 12 residues pruned to eliminate duplicates Z: 28 23.578 2.027 0.505 0.509 0.963 0.630 CB 1.530 29 residues pruned to eliminate duplicates Z: 9 13.577 2.000 0.226 0.836 1.000 0.750 CA 1.465 9 residues pruned to eliminate duplicates Z: 11 13.129 1.906 0.749 0.517 1.000 0.600 CA 1.224 11 residues pruned to eliminate duplicates Z: 13 7.467 1.949 0.491 0.327 0.750 0.417 CA 1.196 13 residues pruned to eliminate duplicates Z: 29 23.452 2.021 0.509 0.524 0.929 0.500 CB 1.528 29 residues pruned to eliminate duplicates Z: 11 7.577 1.825 0.457 0.505 0.900 0.300 CA 0.996 11 residues pruned to eliminate duplicates Z: 30 17.138 1.971 0.481 0.429 0.862 0.586 CB 1.361 30 residues pruned to eliminate duplicates Z: 29 22.705 2.039 0.500 0.503 0.929 0.679 CB 1.507 29 residues pruned to eliminate duplicates Z: 31 19.070 1.929 0.376 0.514 0.967 0.700 CB 1.338 31 residues pruned to eliminate duplicates Z: 8 6.352 1.823 0.245 0.418 1.000 0.857 CB 1.152 8 residues pruned to eliminate duplicates Z: 23 17.148 1.982 0.390 0.473 0.955 0.636 CB 1.428 23 residues pruned to eliminate duplicates Z: 31 19.287 1.977 0.355 0.499 0.967 0.633 CB 1.361 31 residues pruned to eliminate duplicates Z: 28 20.039 1.987 0.457 0.506 0.926 0.593 CA 1.429 28 residues pruned to eliminate duplicates Z: 28 12.029 1.941 0.293 0.384 0.926 0.556 CB 1.127 28 residues pruned to eliminate duplicates Z: 15 12.770 1.951 0.533 0.499 0.786 0.500 CB 1.454 15 residues pruned to eliminate duplicates Z: 21 18.222 1.989 0.475 0.490 0.950 0.650 CB 1.476 21 residues pruned to eliminate duplicates Z: 16 17.684 2.053 0.648 0.564 0.867 0.600 CB 1.464 16 residues pruned to eliminate duplicates Z: 43 20.415 1.997 0.431 0.373 0.881 0.452 CB 1.434 43 residues pruned to eliminate duplicates Z: 34 25.232 1.952 0.538 0.526 1.000 0.667 CB 1.426 33 residues pruned to eliminate duplicates Z: 9 21.011 2.099 0.849 0.737 1.000 0.500 CA 1.547 9 residues pruned to eliminate duplicates Z: 30 18.931 2.005 0.363 0.496 0.931 0.655 CA 1.388 30 residues pruned to eliminate duplicates Z: 30 20.901 2.006 0.348 0.557 1.000 0.655 CA 1.358 30 residues pruned to eliminate duplicates Z: 34 16.154 1.942 0.345 0.346 0.939 0.455 CB 1.354 34 residues pruned to eliminate duplicates Z: 38 19.413 1.950 0.471 0.412 0.919 0.486 CB 1.329 38 residues pruned to eliminate duplicates Z: 26 17.081 1.873 0.412 0.461 0.960 0.600 CB 1.400 26 residues pruned to eliminate duplicates Z: 31 18.132 1.980 0.573 0.464 0.867 0.567 CB 1.273 31 residues pruned to eliminate duplicates Z: 35 15.935 1.919 0.494 0.362 0.912 0.559 CB 1.214 35 residues pruned to eliminate duplicates Z: 28 6.991 1.715 0.286 0.258 0.852 0.407 CB 0.944 27 residues pruned to eliminate duplicates Z: 8 9.604 1.850 0.493 0.617 1.000 0.429 CB 1.176 7 residues pruned to eliminate duplicates Z: 8 8.583 1.828 0.284 0.674 1.000 0.571 CB 1.177 8 residues pruned to eliminate duplicates Z: 9 8.263 1.733 0.525 0.521 1.000 0.625 CB 1.083 9 residues pruned to eliminate duplicates Z: 8 8.563 1.880 0.194 0.669 1.000 0.571 CB 1.233 8 residues pruned to eliminate duplicates Z: 20 28.676 2.059 0.697 0.680 0.947 0.684 CA 1.685 20 residues pruned to eliminate duplicates Z: 26 21.681 1.825 0.777 0.544 0.880 0.600 CA 1.455 26 residues pruned to eliminate duplicates Z: 20 27.165 2.007 0.840 0.645 0.895 0.632 CB 1.647 20 residues pruned to eliminate duplicates Z: 31 21.690 1.862 0.676 0.534 0.833 0.600 CB 1.473 20 residues pruned to eliminate duplicates Z: 14 31.487 2.109 0.733 0.905 1.000 0.846 N 1.701 14 residues pruned to eliminate duplicates Z: 14 34.739 2.127 0.801 0.902 1.000 0.923 CA 1.794 14 residues pruned to eliminate duplicates Z: 14 32.934 2.150 0.739 0.908 1.000 0.692 N 1.735 14 residues pruned to eliminate duplicates Z: 14 27.045 2.140 0.483 0.891 1.000 0.692 CA 1.700 14 residues pruned to eliminate duplicates Z: 21 22.739 1.960 0.655 0.624 0.950 0.500 CA 1.468 21 residues pruned to eliminate duplicates Z: 21 24.002 1.950 0.745 0.642 0.900 0.400 CB 1.534 21 residues pruned to eliminate duplicates Z: 19 26.290 2.076 0.627 0.732 0.944 0.500 CB 1.577 19 residues pruned to eliminate duplicates Z: 19 30.290 2.096 0.840 0.695 0.944 0.667 CA 1.641 31 residues pruned to eliminate duplicates Z: 16 31.889 2.076 1.009 0.781 0.933 0.800 CA 1.651 16 residues pruned to eliminate duplicates Z: 15 35.654 2.176 0.990 0.771 1.000 0.714 CA 1.732 16 residues pruned to eliminate duplicates Z: 7 3.295 1.503 0.321 0.312 0.833 0.333 O 1.001 7 residues pruned to eliminate duplicates Z: 50 26.273 1.956 0.322 0.577 0.939 0.735 CB 1.436 50 residues pruned to eliminate duplicates Z: 50 25.805 1.901 0.357 0.593 0.939 0.755 CB 1.392 50 residues pruned to eliminate duplicates Z: 23 11.846 1.819 0.345 0.467 0.818 0.636 CB 1.304 24 residues pruned to eliminate duplicates Z: 6 5.695 1.391 0.579 0.480 1.000 0.200 CA 1.183 6 residues pruned to eliminate duplicates Z: 22 15.187 1.992 0.414 0.489 0.762 0.571 CB 1.561 22 residues pruned to eliminate duplicates Z: 20 7.049 1.852 0.239 0.310 0.684 0.526 CB 1.271 20 residues pruned to eliminate duplicates Z: 20 21.316 2.015 0.478 0.632 0.947 0.632 CB 1.531 20 residues pruned to eliminate duplicates Z: 38 20.891 1.922 0.366 0.593 0.919 0.703 CB 1.302 38 residues pruned to eliminate duplicates Z: 25 14.469 1.925 0.395 0.524 0.792 0.625 CB 1.357 25 residues pruned to eliminate duplicates Z: 23 18.233 1.873 0.389 0.636 0.909 0.727 CA 1.447 23 residues pruned to eliminate duplicates Z: 30 18.070 1.882 0.330 0.524 0.931 0.586 CA 1.406 30 residues pruned to eliminate duplicates Z: 29 19.391 1.998 0.239 0.561 0.929 0.607 CB 1.502 29 residues pruned to eliminate duplicates Z: 36 20.052 1.863 0.373 0.560 0.914 0.629 CB 1.368 36 residues pruned to eliminate duplicates Z: 25 20.817 2.009 0.260 0.565 1.000 0.708 CB 1.576 25 residues pruned to eliminate duplicates Z: 38 24.238 1.965 0.293 0.634 0.973 0.649 CA 1.421 38 residues pruned to eliminate duplicates Z: 26 19.773 1.966 0.313 0.567 0.960 0.840 CB 1.496 26 residues pruned to eliminate duplicates Z: 19 20.301 2.033 0.323 0.679 0.944 0.778 CB 1.597 19 residues pruned to eliminate duplicates Z: 22 17.129 1.935 0.216 0.667 0.905 0.714 N 1.504 22 residues pruned to eliminate duplicates Z: 19 21.508 2.091 0.264 0.705 1.000 0.833 CA 1.593 19 residues pruned to eliminate duplicates Z: 21 14.655 1.822 0.385 0.523 0.950 0.700 CB 1.336 21 residues pruned to eliminate duplicates Z: 26 22.667 1.985 0.432 0.583 0.960 0.680 CA 1.534 26 residues pruned to eliminate duplicates Z: 43 26.165 1.915 0.507 0.600 0.929 0.595 CB 1.370 43 residues pruned to eliminate duplicates Z: 27 22.362 1.972 0.384 0.552 0.962 0.808 CB 1.588 27 residues pruned to eliminate duplicates Z: 24 12.151 1.819 0.298 0.467 0.826 0.522 CB 1.344 24 residues pruned to eliminate duplicates Z: 19 15.095 1.898 0.656 0.652 0.944 0.389 CB 1.041 19 residues pruned to eliminate duplicates Z: 17 18.373 2.024 0.661 0.688 0.938 0.500 CB 1.227 17 residues pruned to eliminate duplicates Z: 15 16.408 1.982 0.686 0.656 0.929 0.571 CA 1.223 15 residues pruned to eliminate duplicates Z: 18 17.242 1.997 0.537 0.661 1.000 0.588 CA 1.174 18 residues pruned to eliminate duplicates Z: 18 18.306 1.983 0.688 0.663 1.000 0.529 CB 1.140 18 residues pruned to eliminate duplicates Z: 27 13.748 1.846 0.446 0.513 0.846 0.577 CB 1.178 27 residues pruned to eliminate duplicates Z: 17 16.101 1.999 0.538 0.697 0.875 0.688 CB 1.250 17 residues pruned to eliminate duplicates Z: 26 14.513 1.742 0.665 0.489 0.880 0.600 CB 1.150 26 residues pruned to eliminate duplicates Z: 10 17.156 2.116 1.038 0.759 1.000 0.556 CA 1.054 10 residues pruned to eliminate duplicates Z: 12 18.703 2.076 0.886 0.811 1.000 0.818 CA 1.098 12 residues pruned to eliminate duplicates Z: 34 21.977 1.953 0.575 0.591 0.848 0.667 CB 1.343 34 residues pruned to eliminate duplicates Z: 32 22.962 1.960 0.589 0.624 0.871 0.677 CB 1.353 32 residues pruned to eliminate duplicates Z: 18 14.613 1.913 0.724 0.648 0.882 0.529 CB 1.060 18 residues pruned to eliminate duplicates Z: 13 17.816 2.004 0.948 0.733 1.000 0.500 CA 1.069 13 residues pruned to eliminate duplicates Z: 20 15.342 1.835 0.705 0.556 0.895 0.526 CB 1.191 20 residues pruned to eliminate duplicates Z: 10 5.500 1.808 0.476 0.197 0.778 0.333 CB 1.268 10 residues pruned to eliminate duplicates Z: 20 26.124 2.176 0.816 0.668 0.895 0.474 CB 1.451 20 residues pruned to eliminate duplicates Z: 12 7.434 1.891 0.293 0.085 1.000 0.364 CB 1.567 29 residues pruned to eliminate duplicates Z: 27 18.349 1.946 0.559 0.492 0.923 0.500 CB 1.295 27 residues pruned to eliminate duplicates Z: 25 14.738 2.029 0.411 0.480 0.833 0.583 CB 1.286 25 residues pruned to eliminate duplicates Z: 40 31.116 2.040 0.586 0.595 0.949 0.615 CB 1.482 40 residues pruned to eliminate duplicates Z: 28 27.814 2.132 0.540 0.634 0.926 0.593 CB 1.553 28 residues pruned to eliminate duplicates Z: 32 23.589 2.011 0.490 0.616 0.935 0.581 CB 1.355 32 residues pruned to eliminate duplicates Z: 27 32.894 2.191 0.577 0.710 0.962 0.692 CB 1.605 27 residues pruned to eliminate duplicates Z: 29 28.304 2.139 0.592 0.667 0.929 0.607 CB 1.450 29 residues pruned to eliminate duplicates Z: 31 23.172 2.002 0.569 0.617 0.967 0.667 CB 1.247 31 residues pruned to eliminate duplicates Z: 51 39.441 2.141 0.653 0.624 0.920 0.620 CB 1.525 52 residues pruned to eliminate duplicates Z: 13 27.191 2.310 0.927 0.866 0.833 0.583 CB 1.549 13 residues pruned to eliminate duplicates Z: 28 27.942 2.127 0.652 0.672 1.000 0.519 CB 1.306 28 residues pruned to eliminate duplicates Z: 28 31.091 2.163 0.710 0.702 0.963 0.444 CB 1.398 28 residues pruned to eliminate duplicates Z: 28 26.454 2.152 0.816 0.665 0.926 0.407 CB 1.208 28 residues pruned to eliminate duplicates Z: 27 30.878 2.173 0.697 0.697 1.000 0.500 CB 1.372 27 residues pruned to eliminate duplicates Z: 27 24.571 2.134 0.679 0.634 0.962 0.346 CB 1.232 27 residues pruned to eliminate duplicates Z: 50 38.938 2.175 0.609 0.641 0.939 0.531 CB 1.483 50 residues pruned to eliminate duplicates Z: 53 30.054 2.098 0.560 0.569 0.865 0.462 CB 1.377 53 residues pruned to eliminate duplicates Z: 52 37.158 2.147 0.643 0.576 0.941 0.549 CB 1.458 52 residues pruned to eliminate duplicates Z: 24 25.281 2.189 0.581 0.556 0.870 0.696 CB 1.658 24 residues pruned to eliminate duplicates Z: 22 27.618 2.249 0.627 0.541 0.905 0.762 CB 1.749 24 residues pruned to eliminate duplicates Z: 6 3.457 1.816 0.364 0.340 0.800 0.600 CA 0.929 6 residues pruned to eliminate duplicates Z: 23 25.949 2.236 0.570 0.561 0.864 0.545 CB 1.720 23 residues pruned to eliminate duplicates Z: 24 25.188 2.182 0.554 0.521 0.913 0.652 CB 1.662 24 residues pruned to eliminate duplicates Z: 22 24.979 2.250 0.399 0.559 0.905 0.714 CA 1.808 22 residues pruned to eliminate duplicates Z: 29 21.689 2.034 0.474 0.454 0.929 0.679 CB 1.543 29 residues pruned to eliminate duplicates Z: 23 27.106 2.258 0.523 0.581 0.909 0.682 CB 1.711 22 residues pruned to eliminate duplicates Z: 11 18.403 2.214 0.328 0.609 1.000 0.700 CB 1.785 11 residues pruned to eliminate duplicates Z: 22 31.624 2.246 0.616 0.625 0.952 0.714 CA 1.775 22 residues pruned to eliminate duplicates Z: 25 24.886 2.101 0.627 0.510 0.917 0.667 CB 1.605 25 residues pruned to eliminate duplicates Z: 24 29.245 2.185 0.683 0.619 0.913 0.739 CB 1.624 24 residues pruned to eliminate duplicates Z: 33 21.113 1.937 0.626 0.450 0.875 0.531 CB 1.426 33 residues pruned to eliminate duplicates Z: 51 39.231 2.188 0.606 0.619 0.960 0.540 CB 1.470 51 residues pruned to eliminate duplicates Z: 28 21.865 2.003 0.652 0.531 0.852 0.593 CB 1.448 28 residues pruned to eliminate duplicates Z: 21 29.942 2.287 0.553 0.655 0.950 0.600 CB 1.718 21 residues pruned to eliminate duplicates Z: 26 27.475 2.119 0.613 0.586 0.920 0.720 CB 1.609 25 residues pruned to eliminate duplicates Z: 8 11.573 1.868 0.876 0.721 0.857 0.286 CB 1.192 9 residues pruned to eliminate duplicates Z: 11 31.433 2.315 0.807 0.866 1.000 0.700 CB 1.740 12 residues pruned to eliminate duplicates Z: 9 13.176 1.768 0.898 0.535 1.000 0.375 N 1.342 8 residues pruned to eliminate duplicates Z: 6 6.730 1.849 0.487 0.407 1.000 0.400 N 1.207 6 residues pruned to eliminate duplicates Z: 15 9.608 1.809 0.587 0.317 0.786 0.286 CB 1.394 10 residues pruned to eliminate duplicates Z: 6 6.611 1.716 0.437 0.695 1.000 0.400 CB 1.004 6 residues pruned to eliminate duplicates Z: 24 20.284 1.948 0.640 0.556 0.826 0.522 CB 1.518 24 residues pruned to eliminate duplicates Z: 7 3.432 1.504 0.332 0.319 0.833 0.333 O 1.025 7 residues pruned to eliminate duplicates Z: 13 13.406 2.047 0.424 0.525 0.750 0.500 CA 1.726 13 residues pruned to eliminate duplicates Z: 6 2.705 1.424 0.354 0.284 0.800 0.600 N 1.000 6 residues pruned to eliminate duplicates Z: 24 19.016 1.953 0.650 0.485 0.870 0.478 CB 1.436 24 residues pruned to eliminate duplicates Z: 7 8.531 1.677 0.660 0.541 1.000 1.000 CB 1.202 7 residues pruned to eliminate duplicates Z: 18 15.756 2.014 0.487 0.521 0.824 0.529 N 1.517 19 residues pruned to eliminate duplicates Z: 7 6.884 1.883 0.428 0.425 0.833 0.500 CB 1.356 Z: 6 6.321 1.831 0.672 0.372 1.000 0.800 CA 1.059 6 residues pruned to eliminate duplicates Z: 15 10.647 1.815 0.497 0.554 0.857 0.571 CB 1.159 22 residues pruned to eliminate duplicates Z: 9 15.105 1.993 0.592 0.703 1.000 0.750 CA 1.399 9 residues pruned to eliminate duplicates Z: 6 4.882 1.466 0.552 0.463 1.000 0.600 CB 0.997 Z: 7 3.892 1.429 0.522 0.301 0.833 0.500 CA 1.094 Z: 12 15.099 2.081 0.545 0.581 1.000 0.545 CB 1.310 12 residues pruned to eliminate duplicates Z: 37 24.811 1.969 0.529 0.483 0.972 0.694 CA 1.436 49 residues pruned to eliminate duplicates Z: 11 17.181 1.985 0.609 0.831 1.000 0.800 CA 1.278 11 residues pruned to eliminate duplicates Z: 19 15.305 1.987 0.561 0.444 0.889 0.444 CA 1.387 19 residues pruned to eliminate duplicates Z: 20 13.893 1.980 0.536 0.441 0.842 0.526 CB 1.323 20 residues pruned to eliminate duplicates Z: 13 24.101 2.254 0.839 0.675 0.917 0.500 CB 1.558 19 residues pruned to eliminate duplicates Z: 10 18.876 2.171 0.951 0.640 0.889 0.222 CA 1.467 10 residues pruned to eliminate duplicates Z: 20 15.188 1.984 0.578 0.412 0.947 0.368 CA 1.289 20 residues pruned to eliminate duplicates Z: 13 18.168 2.123 0.764 0.539 0.833 0.500 CB 1.617 13 residues pruned to eliminate duplicates Z: 27 12.801 1.789 0.415 0.391 0.885 0.500 CB 1.259 27 residues pruned to eliminate duplicates Z: 15 17.859 2.094 0.369 0.604 1.000 0.429 CA 1.509 15 residues pruned to eliminate duplicates Z: 19 19.780 2.070 0.486 0.475 1.000 0.667 CB 1.553 14 residues pruned to eliminate duplicates Z: 11 22.154 2.252 0.723 0.634 0.900 0.500 CA 1.769 11 residues pruned to eliminate duplicates Z: 11 20.424 2.192 0.656 0.722 1.000 0.600 CA 1.456 11 residues pruned to eliminate duplicates Z: 10 18.377 2.121 0.342 0.806 1.000 0.667 CA 1.649 10 residues pruned to eliminate duplicates Z: 17 13.257 1.990 0.518 0.461 0.812 0.375 CA 1.405 17 residues pruned to eliminate duplicates Z: 13 18.655 2.075 0.749 0.643 0.833 0.500 CA 1.557 13 residues pruned to eliminate duplicates Z: 16 14.153 1.995 0.534 0.493 0.867 0.400 CA 1.387 16 residues pruned to eliminate duplicates Z: 13 17.733 2.079 0.792 0.586 0.833 0.500 CA 1.518 13 residues pruned to eliminate duplicates Z: 11 22.573 2.185 0.764 0.663 0.900 0.700 CA 1.769 12 residues pruned to eliminate duplicates Z: 10 20.385 2.040 0.915 0.829 1.000 0.778 CA 1.309 9 residues pruned to eliminate duplicates Z: 11 20.792 2.057 0.892 0.692 1.000 0.400 CA 1.417 10 residues pruned to eliminate duplicates Z: 13 18.053 2.019 0.611 0.594 1.000 0.583 CA 1.465 11 residues pruned to eliminate duplicates 304 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 16 D: 16 E: 8 F: 11 G: 8 H: 18 I: 93 J: 10 K: 18 L: 31 M: 62 CC for partial structure against native data = 26.76 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.472, Connect. = 0.679 for dens.mod. cycle 1 = 0.300, Contrast = 0.536, Connect. = 0.706 for dens.mod. cycle 2 = 0.300, Contrast = 0.604, Connect. = 0.738 for dens.mod. cycle 3 = 0.300, Contrast = 0.600, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.599, Connect. = 0.742 for dens.mod. cycle 5 = 0.300, Contrast = 0.598, Connect. = 0.744 for dens.mod. cycle 6 = 0.300, Contrast = 0.598, Connect. = 0.746 for dens.mod. cycle 7 = 0.300, Contrast = 0.596, Connect. = 0.748 for dens.mod. cycle 8 = 0.300, Contrast = 0.596, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.594, Connect. = 0.750 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2449 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 504 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 26.640 2.150 0.676 0.900 0.933 0.600 CB 1.460 B: 16 33.641 2.178 0.943 0.925 0.933 0.933 CB 1.544 16 residues pruned to eliminate duplicates C: 11 25.540 2.337 0.583 0.874 1.000 0.700 CB 1.589 D: 11 14.634 2.004 0.278 0.773 0.900 0.800 CA 1.578 E: 12 17.916 1.900 0.359 0.830 1.000 0.727 CA 1.573 F: 11 25.874 2.333 0.683 0.881 0.900 0.700 CB 1.677 11 residues pruned to eliminate duplicates G: 16 28.317 2.165 0.477 0.945 1.000 0.867 CB 1.582 16 residues pruned to eliminate duplicates H: 18 25.064 1.930 0.681 0.915 1.000 0.824 CA 1.324 17 residues pruned to eliminate duplicates I: 10 10.704 1.912 0.207 0.723 0.889 0.556 N 1.423 J: 9 8.227 2.078 -0.202 0.855 0.875 0.750 CA 1.479 K: 8 11.920 1.930 0.766 0.791 1.000 0.857 CB 1.024 L: 14 27.165 2.039 0.546 0.907 1.000 0.846 CA 1.698 M: 7 10.364 2.360 -0.135 0.875 1.000 0.833 CA 1.508 8 residues pruned to eliminate duplicates N: 48 34.243 2.102 0.572 0.624 0.936 0.681 CB 1.437 30 residues pruned to eliminate duplicates O: 26 27.118 2.103 0.584 0.592 0.880 0.600 CB 1.694 26 residues pruned to eliminate duplicates P: 14 29.023 2.060 0.698 0.909 1.000 0.923 CA 1.633 14 residues pruned to eliminate duplicates Q: 14 26.940 2.049 0.566 0.905 1.000 0.692 CB 1.658 14 residues pruned to eliminate duplicates R: 23 29.531 2.203 0.660 0.643 0.909 0.682 CB 1.657 23 residues pruned to eliminate duplicates S: 19 13.300 1.905 0.475 0.489 0.778 0.667 N 1.450 T: 8 13.754 2.153 0.126 0.878 1.000 0.857 CA 1.555 8 residues pruned to eliminate duplicates U: 11 19.285 2.002 0.501 0.878 1.000 0.900 N 1.473 12 residues pruned to eliminate duplicates V: 9 11.442 2.097 0.263 0.886 0.875 0.750 CA 1.259 9 residues pruned to eliminate duplicates W: 11 20.536 2.075 0.872 0.758 0.900 0.500 CA 1.477 X: 8 11.143 2.135 0.063 0.887 1.000 0.857 CA 1.338 8 residues pruned to eliminate duplicates Y: 18 20.432 1.982 0.432 0.558 1.000 0.588 N 1.651 19 residues pruned to eliminate duplicates Z: 13 14.035 2.018 0.548 0.570 0.750 0.583 CA 1.616 14 residues pruned to eliminate duplicates Z: 9 17.461 1.970 0.658 0.735 1.000 0.875 CA 1.531 Z: 13 23.151 2.141 0.591 0.899 0.917 0.750 CA 1.530 Z: 14 27.425 2.047 0.580 0.905 1.000 0.846 N 1.673 14 residues pruned to eliminate duplicates Z: 13 18.370 2.104 0.224 0.899 1.000 0.917 CA 1.472 13 residues pruned to eliminate duplicates Z: 12 19.177 2.170 0.493 0.850 0.818 0.545 CB 1.616 12 residues pruned to eliminate duplicates Z: 11 22.796 2.311 0.627 0.839 0.800 0.700 CB 1.789 11 residues pruned to eliminate duplicates Z: 16 17.078 2.055 0.720 0.882 0.867 0.533 CB 1.041 16 residues pruned to eliminate duplicates Z: 12 24.025 2.152 0.667 0.857 1.000 0.636 CB 1.488 12 residues pruned to eliminate duplicates Z: 11 22.428 2.126 0.781 0.742 1.000 0.700 CB 1.508 11 residues pruned to eliminate duplicates Z: 13 18.129 2.043 0.585 0.864 0.833 0.833 CB 1.421 12 residues pruned to eliminate duplicates Z: 13 23.338 2.072 0.641 0.919 1.000 0.750 CA 1.396 14 residues pruned to eliminate duplicates Z: 11 20.618 2.106 0.457 0.882 1.000 0.600 CA 1.537 11 residues pruned to eliminate duplicates Z: 11 11.601 1.963 0.061 0.819 0.900 0.900 CA 1.484 11 residues pruned to eliminate duplicates Z: 9 21.609 2.064 0.960 0.813 1.000 0.750 N 1.438 9 residues pruned to eliminate duplicates Z: 11 14.462 1.926 0.720 0.690 0.900 0.700 CA 1.289 11 residues pruned to eliminate duplicates Z: 24 28.751 2.135 0.671 0.615 0.870 0.609 CB 1.733 24 residues pruned to eliminate duplicates Z: 13 13.363 1.703 0.717 0.730 0.917 0.667 CA 1.170 13 residues pruned to eliminate duplicates Z: 23 30.761 2.212 0.707 0.617 0.909 0.682 CB 1.711 23 residues pruned to eliminate duplicates Z: 10 16.338 2.127 0.419 0.896 1.000 1.000 CB 1.293 Z: 11 22.348 2.056 0.623 0.819 1.000 0.700 CB 1.605 Z: 25 11.157 1.816 0.552 0.304 0.792 0.542 CB 1.270 25 residues pruned to eliminate duplicates 8 1.758 1.539 -0.166 0.314 0.571 0.286 CB 1.113 ? Z: 16 8.452 1.730 0.541 0.336 0.933 0.667 CB 1.050 Z: 15 28.887 2.217 0.590 0.903 1.000 0.643 CB 1.561 15 residues pruned to eliminate duplicates Z: 25 27.238 2.111 0.600 0.523 0.917 0.708 CA 1.755 25 residues pruned to eliminate duplicates Z: 6 7.030 1.798 0.254 0.626 1.000 0.600 CB 1.239 Z: 16 30.024 2.222 0.658 0.944 0.933 0.933 CB 1.561 16 residues pruned to eliminate duplicates Z: 7 7.850 1.827 0.300 0.701 1.000 0.833 CB 1.123 6 residues pruned to eliminate duplicates Z: 18 24.280 2.076 0.602 0.739 0.882 0.647 CB 1.619 14 residues pruned to eliminate duplicates Z: 10 14.508 2.180 0.262 0.856 0.889 0.556 CA 1.459 10 residues pruned to eliminate duplicates Z: 11 16.561 2.061 0.241 0.842 1.000 1.000 CA 1.526 11 residues pruned to eliminate duplicates Z: 15 22.753 1.900 0.661 0.841 1.000 0.571 CB 1.437 15 residues pruned to eliminate duplicates Z: 11 18.480 1.995 0.977 0.845 1.000 0.600 CB 1.102 11 residues pruned to eliminate duplicates Z: 13 18.366 2.024 0.491 0.840 0.917 0.417 CB 1.430 13 residues pruned to eliminate duplicates Z: 12 20.244 2.071 0.798 0.830 0.818 0.455 N 1.506 12 residues pruned to eliminate duplicates Z: 9 15.252 2.035 0.395 0.848 1.000 0.750 CA 1.409 8 residues pruned to eliminate duplicates Z: 7 5.954 1.770 0.454 0.408 0.833 0.667 CB 1.248 Z: 6 9.662 1.774 0.518 0.658 1.000 1.000 O 1.385 Z: 11 15.066 1.995 0.261 0.809 1.000 0.900 CA 1.447 11 residues pruned to eliminate duplicates Z: 15 34.166 2.271 1.230 0.935 0.857 0.857 CB 1.465 15 residues pruned to eliminate duplicates Z: 14 24.045 2.014 0.700 0.881 0.923 0.615 N 1.528 14 residues pruned to eliminate duplicates Z: 16 25.231 2.086 0.667 0.931 0.933 0.733 CB 1.403 16 residues pruned to eliminate duplicates Z: 11 18.951 2.007 0.781 0.737 1.000 0.700 CB 1.356 11 residues pruned to eliminate duplicates Z: 12 15.497 1.852 0.239 0.861 1.000 0.909 CB 1.496 12 residues pruned to eliminate duplicates Z: 17 13.195 1.906 0.447 0.470 0.938 0.500 CB 1.315 14 residues pruned to eliminate duplicates Z: 14 8.464 1.805 0.487 0.410 0.692 0.538 CB 1.388 14 residues pruned to eliminate duplicates Z: 10 17.655 1.877 0.852 0.778 1.000 0.667 CB 1.324 10 residues pruned to eliminate duplicates Z: 6 3.629 1.647 0.091 0.494 0.800 0.600 N 1.135 Z: 11 17.442 1.903 0.700 0.836 1.000 0.700 CA 1.276 11 residues pruned to eliminate duplicates Z: 7 6.139 1.804 0.285 0.756 1.000 0.833 CB 0.861 6 residues pruned to eliminate duplicates Z: 16 27.581 2.165 0.640 0.874 1.000 0.733 CB 1.460 16 residues pruned to eliminate duplicates Z: 22 15.483 1.935 0.631 0.458 0.857 0.381 CB 1.304 14 residues pruned to eliminate duplicates Z: 17 19.827 2.049 0.706 0.848 0.938 0.625 CB 1.122 17 residues pruned to eliminate duplicates Z: 10 16.546 1.925 0.662 0.712 0.889 0.778 CA 1.600 10 residues pruned to eliminate duplicates Z: 14 20.586 2.024 0.627 0.890 0.923 0.846 CA 1.352 13 residues pruned to eliminate duplicates Z: 7 5.314 1.672 0.974 0.421 0.667 0.667 N 1.071 Z: 16 17.000 1.961 0.785 0.471 0.933 0.600 CB 1.384 19 residues pruned to eliminate duplicates Z: 14 18.905 2.000 0.354 0.855 1.000 0.692 CA 1.430 14 residues pruned to eliminate duplicates Z: 6 4.663 1.743 0.137 0.681 0.800 0.800 CB 1.113 6 residues pruned to eliminate duplicates Z: 6 2.672 1.711 0.509 0.288 0.600 0.400 N 0.979 6 residues pruned to eliminate duplicates Z: 17 16.562 1.943 0.650 0.531 0.938 0.688 CB 1.337 17 residues pruned to eliminate duplicates Z: 9 14.239 2.146 0.302 0.905 1.000 0.875 CB 1.282 9 residues pruned to eliminate duplicates Z: 10 11.342 2.077 0.314 0.860 0.889 0.889 CA 1.146 10 residues pruned to eliminate duplicates Z: 16 17.884 1.795 0.871 0.835 1.000 0.533 CB 1.031 16 residues pruned to eliminate duplicates Z: 12 4.626 1.674 0.237 0.340 0.818 0.455 CB 0.980 6 residues pruned to eliminate duplicates Z: 14 23.392 1.859 0.946 0.815 1.000 0.462 CB 1.364 14 residues pruned to eliminate duplicates Z: 10 19.956 2.179 0.755 0.886 1.000 0.778 CB 1.254 16 residues pruned to eliminate duplicates Z: 9 16.842 1.990 0.675 0.759 0.875 0.625 CB 1.622 10 residues pruned to eliminate duplicates Z: 10 16.786 2.143 0.444 0.899 1.000 0.889 CA 1.292 10 residues pruned to eliminate duplicates Z: 6 3.139 1.818 -0.267 0.617 0.800 0.600 CA 1.178 Z: 11 5.430 1.539 0.256 0.302 0.800 0.500 O 1.384 Z: 13 16.647 2.059 0.223 0.823 1.000 0.833 CB 1.442 13 residues pruned to eliminate duplicates Z: 18 20.037 2.070 0.305 0.776 0.882 0.706 CB 1.598 18 residues pruned to eliminate duplicates Z: 10 19.929 2.087 0.563 0.819 1.000 0.556 CB 1.544 11 residues pruned to eliminate duplicates Z: 7 5.614 1.644 0.296 0.477 1.000 0.333 CB 1.101 Z: 18 28.035 2.053 0.715 0.869 0.941 0.824 CB 1.498 18 residues pruned to eliminate duplicates Z: 12 21.377 2.179 0.430 0.900 1.000 0.818 CB 1.478 12 residues pruned to eliminate duplicates Z: 16 22.801 2.132 0.556 0.908 0.933 0.800 CB 1.351 16 residues pruned to eliminate duplicates Z: 6 3.195 1.523 0.298 0.373 1.000 0.400 O 0.828 Z: 7 10.449 1.907 0.546 0.472 1.000 0.667 CB 1.489 Z: 6 2.542 1.785 0.153 0.417 0.800 0.600 CB 0.752 Z: 10 16.669 1.931 0.522 0.801 1.000 0.889 CB 1.454 10 residues pruned to eliminate duplicates Z: 17 9.927 1.847 0.496 0.613 0.812 0.438 CB 0.993 15 residues pruned to eliminate duplicates Z: 12 22.942 2.096 0.616 0.796 1.000 0.636 CB 1.576 11 residues pruned to eliminate duplicates Z: 10 15.404 2.032 0.709 0.878 1.000 0.667 CB 1.073 12 residues pruned to eliminate duplicates Z: 13 18.041 2.037 0.546 0.879 0.833 0.750 CB 1.439 13 residues pruned to eliminate duplicates Z: 12 17.195 2.110 0.505 0.807 0.909 0.636 CB 1.375 12 residues pruned to eliminate duplicates Z: 9 10.897 1.877 0.742 0.655 0.875 0.875 CB 1.166 9 residues pruned to eliminate duplicates Z: 6 3.301 1.740 0.025 0.426 0.800 0.400 CB 1.118 Z: 18 14.551 1.921 0.407 0.568 0.765 0.647 CA 1.599 18 residues pruned to eliminate duplicates Z: 10 16.597 2.154 0.570 0.864 1.000 0.667 CA 1.199 10 residues pruned to eliminate duplicates Z: 14 25.172 2.015 0.784 0.899 1.000 0.692 CB 1.388 14 residues pruned to eliminate duplicates Z: 17 27.699 2.094 0.724 0.891 0.938 0.688 CB 1.471 17 residues pruned to eliminate duplicates Z: 10 17.321 2.071 0.617 0.829 0.889 0.556 CB 1.460 10 residues pruned to eliminate duplicates Z: 12 15.112 1.856 0.359 0.826 1.000 0.636 CB 1.363 11 residues pruned to eliminate duplicates Z: 15 33.403 2.230 0.849 0.914 1.000 0.857 CB 1.531 15 residues pruned to eliminate duplicates Z: 13 23.408 2.090 0.526 0.814 1.000 0.750 CB 1.612 13 residues pruned to eliminate duplicates Z: 6 6.386 1.978 0.170 0.640 0.800 0.600 O 1.353 6 residues pruned to eliminate duplicates Z: 8 6.158 1.829 0.403 0.300 0.857 0.286 CB 1.323 6 1.059 1.412 0.932 0.302 0.400 0.400 N 0.541 ? Z: 9 6.886 1.872 0.435 0.406 0.625 0.625 CB 1.600 10 residues pruned to eliminate duplicates Z: 9 22.905 2.087 0.865 0.896 1.000 0.750 CB 1.491 10 residues pruned to eliminate duplicates Z: 7 5.496 1.655 0.748 0.535 0.833 0.667 CA 0.899 7 residues pruned to eliminate duplicates Z: 6 8.675 1.768 0.629 0.440 1.000 0.600 CA 1.434 Z: 6 8.472 1.557 0.762 0.643 1.000 0.800 O 1.208 Z: 6 6.336 1.593 0.786 0.596 0.800 0.600 CA 1.135 6 residues pruned to eliminate duplicates Z: 11 18.933 2.095 0.646 0.898 1.000 0.700 CB 1.242 10 residues pruned to eliminate duplicates Z: 17 11.067 1.819 0.571 0.482 0.938 0.562 CB 1.052 6 residues pruned to eliminate duplicates Z: 12 18.038 1.842 0.500 0.829 1.000 0.818 CA 1.481 12 residues pruned to eliminate duplicates Z: 8 5.567 1.898 0.171 0.691 0.857 0.429 CB 0.928 8 residues pruned to eliminate duplicates Z: 11 14.368 2.105 0.575 0.525 0.900 0.600 CB 1.485 11 residues pruned to eliminate duplicates Z: 11 13.339 1.912 0.436 0.611 0.900 0.700 CB 1.537 10 residues pruned to eliminate duplicates Z: 17 8.276 1.659 0.510 0.449 0.750 0.625 CA 1.161 Z: 39 21.207 1.890 0.362 0.660 0.895 0.605 CB 1.288 37 residues pruned to eliminate duplicates Z: 14 17.571 1.879 0.595 0.879 1.000 0.692 CB 1.180 10 residues pruned to eliminate duplicates Z: 12 16.598 1.958 0.212 0.829 1.000 0.818 CA 1.586 12 residues pruned to eliminate duplicates Z: 7 2.461 1.568 0.350 0.488 0.667 0.667 CB 0.720 7 residues pruned to eliminate duplicates Z: 9 13.720 2.222 0.559 0.874 1.000 0.875 CA 1.019 9 residues pruned to eliminate duplicates Z: 10 3.950 1.416 0.192 0.295 0.889 0.667 CA 1.103 Z: 18 24.364 2.094 0.515 0.761 0.941 0.647 CB 1.569 18 residues pruned to eliminate duplicates Z: 6 5.797 1.766 0.354 0.487 1.000 0.800 CA 1.099 6 residues pruned to eliminate duplicates Z: 10 5.151 1.742 0.446 0.461 0.778 0.556 CB 0.912 Z: 11 21.687 2.351 0.552 0.864 0.800 0.400 CB 1.722 11 residues pruned to eliminate duplicates Z: 10 5.670 1.729 0.814 0.387 0.778 0.667 CB 0.874 8 residues pruned to eliminate duplicates Z: 10 9.166 1.720 0.258 0.865 0.778 0.556 CA 1.331 10 residues pruned to eliminate duplicates Z: 13 14.961 1.779 0.613 0.862 1.000 0.583 CB 1.105 13 residues pruned to eliminate duplicates Z: 11 13.422 2.057 0.018 0.869 1.000 0.800 CA 1.481 11 residues pruned to eliminate duplicates Z: 7 2.420 1.456 -0.126 0.351 0.833 0.333 CA 1.095 7 residues pruned to eliminate duplicates Z: 10 9.921 1.893 0.394 0.436 1.000 0.444 CB 1.339 5 residues pruned to eliminate duplicates Z: 16 19.614 2.118 0.171 0.767 1.000 0.667 CA 1.612 16 residues pruned to eliminate duplicates Z: 10 15.653 1.997 0.535 0.848 0.889 0.778 CB 1.421 10 residues pruned to eliminate duplicates Z: 14 23.103 2.010 0.855 0.873 0.923 0.462 CB 1.356 14 residues pruned to eliminate duplicates Z: 38 21.670 1.929 0.280 0.590 0.973 0.703 CB 1.361 40 residues pruned to eliminate duplicates Z: 24 23.183 2.127 0.540 0.519 0.870 0.696 CB 1.665 24 residues pruned to eliminate duplicates Z: 18 18.043 1.902 0.439 0.614 1.000 0.588 CA 1.435 9 residues pruned to eliminate duplicates Z: 10 17.044 1.800 1.198 0.584 1.000 0.889 CB 1.325 26 residues pruned to eliminate duplicates Z: 11 6.287 1.624 0.343 0.597 0.900 0.600 CB 0.923 8 residues pruned to eliminate duplicates Z: 10 14.964 2.090 0.111 0.839 1.000 1.000 CA 1.604 10 residues pruned to eliminate duplicates Z: 10 22.268 2.221 0.817 0.839 0.889 0.444 CB 1.546 10 residues pruned to eliminate duplicates Z: 13 21.402 2.108 0.368 0.918 1.000 0.833 CA 1.511 13 residues pruned to eliminate duplicates 6 1.221 1.403 0.137 0.287 0.600 0.600 N 0.725 ? Z: 15 31.617 2.228 0.704 0.928 1.000 0.714 CB 1.558 15 residues pruned to eliminate duplicates Z: 13 16.749 1.868 0.339 0.845 1.000 0.917 CB 1.436 13 residues pruned to eliminate duplicates Z: 24 28.888 2.152 0.725 0.647 0.870 0.696 CB 1.626 24 residues pruned to eliminate duplicates Z: 11 26.119 2.217 0.745 0.806 1.000 0.800 CA 1.634 12 residues pruned to eliminate duplicates Z: 7 4.011 1.657 0.702 0.356 0.667 0.333 N 1.017 Z: 16 24.577 2.112 0.522 0.914 1.000 0.800 CA 1.396 16 residues pruned to eliminate duplicates Z: 6 3.277 1.554 0.334 0.451 0.800 0.600 O 0.929 5 residues pruned to eliminate duplicates Z: 8 7.060 1.669 0.527 0.492 0.857 0.571 CB 1.231 8 residues pruned to eliminate duplicates Z: 11 7.244 1.774 0.242 0.486 0.800 0.500 CB 1.318 8 residues pruned to eliminate duplicates Z: 6 5.745 1.921 -0.089 0.744 1.000 0.800 CA 1.180 6 residues pruned to eliminate duplicates Z: 13 3.894 1.598 0.082 0.338 0.750 0.417 CB 1.035 Z: 8 4.996 1.764 0.450 0.399 0.571 0.143 CA 1.438 8 residues pruned to eliminate duplicates Z: 6 8.185 1.745 0.712 0.630 1.000 1.000 CA 1.084 Z: 6 2.144 1.422 0.096 0.426 0.800 0.600 CB 0.831 Z: 7 5.565 1.886 0.023 0.542 0.833 0.500 N 1.355 7 residues pruned to eliminate duplicates Z: 8 4.503 1.621 0.127 0.462 0.857 0.714 CB 1.130 8 residues pruned to eliminate duplicates Z: 19 13.151 1.801 0.564 0.526 0.833 0.611 N 1.287 18 residues pruned to eliminate duplicates Z: 8 5.564 1.746 0.314 0.407 0.857 0.714 CB 1.179 8 residues pruned to eliminate duplicates Z: 7 5.895 1.844 0.261 0.619 0.833 0.667 CB 1.110 7 residues pruned to eliminate duplicates Z: 10 13.791 2.105 0.414 0.774 0.778 0.556 N 1.559 10 residues pruned to eliminate duplicates Z: 10 15.762 1.982 0.658 0.745 0.889 0.556 CB 1.444 10 residues pruned to eliminate duplicates 7 1.581 1.274 0.139 0.566 0.667 0.667 CB 0.626 ? Z: 12 20.053 2.141 0.439 0.880 1.000 1.000 CB 1.422 12 residues pruned to eliminate duplicates Z: 9 3.993 1.767 0.161 0.397 0.625 0.625 CB 1.227 8 residues pruned to eliminate duplicates Z: 8 3.294 1.723 -0.162 0.447 0.714 0.714 CA 1.274 8 1.948 1.592 -0.064 0.146 0.857 0.143 CB 0.893 ? Z: 25 19.125 2.013 0.561 0.601 0.792 0.667 CB 1.425 25 residues pruned to eliminate duplicates Z: 7 11.938 1.890 0.414 0.688 1.000 1.000 CA 1.536 7 residues pruned to eliminate duplicates Z: 6 5.684 1.671 0.207 0.596 0.800 0.600 CB 1.438 6 residues pruned to eliminate duplicates Z: 11 6.153 1.476 0.350 0.569 1.000 0.600 CB 0.913 Z: 10 14.162 1.966 0.913 0.695 0.889 0.667 CA 1.182 10 residues pruned to eliminate duplicates Z: 10 11.473 1.961 0.210 0.828 0.889 0.778 CA 1.365 9 residues pruned to eliminate duplicates Z: 10 16.481 2.070 0.472 0.830 1.000 0.889 CA 1.356 10 residues pruned to eliminate duplicates Z: 16 8.402 1.683 0.223 0.468 0.933 0.467 CB 1.167 14 residues pruned to eliminate duplicates Z: 11 12.060 1.898 0.633 0.525 0.900 0.600 CA 1.334 9 residues pruned to eliminate duplicates Z: 6 2.486 1.701 -0.081 0.347 0.800 0.400 CB 1.050 Z: 9 3.648 1.570 0.532 0.329 0.750 0.250 CB 0.862 Z: 6 3.806 1.628 0.623 0.335 1.000 0.600 CA 0.772 Z: 6 2.950 1.470 0.487 0.299 0.800 0.400 N 0.944 Z: 6 3.510 1.543 0.398 0.373 0.800 0.400 CB 1.042 Z: 8 5.195 1.699 0.832 0.404 0.714 0.571 CB 0.977 Z: 10 15.041 2.035 0.488 0.803 0.889 0.556 CB 1.429 10 residues pruned to eliminate duplicates 9 1.730 1.462 0.206 0.265 0.625 0.250 CB 0.725 ? 6 0.943 1.509 0.117 0.168 0.400 0.200 O 0.936 ? Z: 6 5.503 1.825 0.553 0.394 0.800 0.600 CA 1.214 Z: 7 3.984 1.823 0.232 0.444 0.667 0.333 CA 1.151 7 residues pruned to eliminate duplicates Z: 11 9.014 1.844 0.016 0.909 0.900 0.700 CA 1.200 11 residues pruned to eliminate duplicates Z: 6 2.541 1.572 0.282 0.440 0.600 0.400 CB 0.999 Z: 14 30.754 2.055 0.832 0.889 1.000 0.769 CB 1.631 14 residues pruned to eliminate duplicates Z: 29 25.826 2.052 0.605 0.554 0.929 0.714 CA 1.515 37 residues pruned to eliminate duplicates Z: 22 10.482 1.807 0.249 0.427 0.810 0.619 CB 1.351 21 residues pruned to eliminate duplicates Z: 8 7.784 1.721 0.760 0.341 0.857 0.571 CA 1.348 Z: 6 4.296 1.701 0.152 0.482 1.000 0.200 CA 0.998 6 residues pruned to eliminate duplicates 6 1.496 1.359 0.202 0.533 0.600 0.600 CB 0.661 ? Z: 10 7.055 1.771 0.324 0.636 1.000 0.667 CB 0.883 Z: 19 14.117 1.887 0.628 0.548 0.889 0.556 CB 1.162 10 residues pruned to eliminate duplicates Z: 13 5.960 1.751 0.128 0.502 0.833 0.583 CB 1.044 12 residues pruned to eliminate duplicates Z: 13 7.219 1.618 0.230 0.563 0.917 0.500 CB 1.075 13 residues pruned to eliminate duplicates Z: 18 18.553 1.990 0.405 0.624 0.882 0.765 CA 1.623 18 residues pruned to eliminate duplicates Z: 21 19.804 1.944 0.469 0.690 0.900 0.700 CA 1.448 21 residues pruned to eliminate duplicates Z: 7 5.179 1.620 0.274 0.466 0.833 0.500 CB 1.273 Z: 8 4.699 1.638 0.342 0.305 0.857 0.714 N 1.171 8 residues pruned to eliminate duplicates 8 1.421 1.168 0.061 0.211 1.000 0.429 CB 0.610 ? Z: 7 2.367 1.378 0.033 0.767 1.000 0.500 CB 0.536 Z: 7 2.520 1.426 0.747 0.763 0.833 0.667 CB 0.392 Z: 9 3.687 1.478 0.541 0.475 0.875 0.375 N 0.671 Z: 12 7.904 1.579 0.281 0.811 0.909 0.636 CA 0.988 19 residues pruned to eliminate duplicates Z: 15 12.157 1.841 0.566 0.458 0.857 0.643 CB 1.372 15 residues pruned to eliminate duplicates 6 1.897 1.380 0.427 0.295 0.600 0.400 N 0.904 ? Z: 9 16.732 2.021 0.598 0.765 1.000 1.000 CB 1.449 9 residues pruned to eliminate duplicates Z: 16 7.252 1.821 0.165 0.370 0.733 0.400 CB 1.384 16 residues pruned to eliminate duplicates Z: 6 3.635 1.679 0.384 0.525 1.000 0.600 CB 0.682 6 residues pruned to eliminate duplicates Z: 11 18.011 1.972 0.413 0.846 1.000 0.800 CB 1.519 11 residues pruned to eliminate duplicates Z: 6 2.095 1.478 0.427 0.281 0.600 0.600 CB 0.948 Z: 14 16.447 1.966 0.526 0.604 1.000 0.462 CA 1.377 12 residues pruned to eliminate duplicates Z: 9 4.075 1.630 0.044 0.423 0.875 0.500 CB 1.048 9 residues pruned to eliminate duplicates Z: 15 9.774 1.759 0.404 0.445 0.857 0.643 CB 1.306 15 residues pruned to eliminate duplicates Z: 15 10.730 2.025 0.188 0.580 0.786 0.643 CB 1.404 15 residues pruned to eliminate duplicates Z: 8 11.096 1.875 0.380 0.609 1.000 0.714 N 1.462 7 residues pruned to eliminate duplicates Z: 6 2.533 1.370 0.201 0.436 0.800 0.400 O 0.920 Z: 17 21.096 1.997 0.642 0.623 0.938 0.688 N 1.529 19 residues pruned to eliminate duplicates Z: 10 6.558 1.705 0.427 0.753 1.000 0.556 CB 0.717 9 residues pruned to eliminate duplicates Z: 14 17.672 1.954 0.200 0.891 1.000 1.000 CB 1.503 14 residues pruned to eliminate duplicates Z: 6 2.480 1.547 -0.296 0.367 1.000 0.600 O 1.174 7 residues pruned to eliminate duplicates Z: 7 5.170 1.778 0.164 0.353 0.833 0.500 O 1.434 Using tripeptides from previous cycle as seeds Z: 7 5.162 1.579 0.152 0.411 1.000 0.500 O 1.272 Z: 15 23.422 2.121 0.568 0.727 1.000 0.857 CA 1.534 15 residues pruned to eliminate duplicates Z: 18 25.405 2.142 0.449 0.708 1.000 0.882 CA 1.644 18 residues pruned to eliminate duplicates Z: 20 15.433 1.990 0.237 0.546 0.947 0.684 CB 1.453 20 residues pruned to eliminate duplicates Z: 13 14.092 2.153 0.422 0.451 0.917 0.667 CA 1.523 13 residues pruned to eliminate duplicates Z: 17 20.432 2.154 0.268 0.632 1.000 0.812 CA 1.652 17 residues pruned to eliminate duplicates Z: 18 24.047 2.133 0.639 0.654 0.941 0.765 CB 1.537 18 residues pruned to eliminate duplicates Z: 18 25.686 2.133 0.552 0.767 0.941 0.765 CB 1.577 18 residues pruned to eliminate duplicates Z: 18 25.883 2.131 0.657 0.680 0.941 0.824 CA 1.601 18 residues pruned to eliminate duplicates Z: 17 22.460 2.110 0.586 0.653 0.938 0.750 CA 1.552 17 residues pruned to eliminate duplicates Z: 20 21.214 2.094 0.602 0.606 0.842 0.632 CA 1.558 20 residues pruned to eliminate duplicates Z: 13 20.099 2.047 0.765 0.907 0.833 0.583 CB 1.370 13 residues pruned to eliminate duplicates Z: 19 25.395 2.132 0.737 0.651 0.889 0.556 CA 1.579 19 residues pruned to eliminate duplicates Z: 7 4.436 1.330 0.676 0.405 1.000 0.667 CA 0.898 7 residues pruned to eliminate duplicates Z: 14 7.586 1.806 0.430 0.382 0.846 0.462 CB 1.091 12 residues pruned to eliminate duplicates Z: 6 4.266 1.769 0.602 0.318 0.800 0.600 CA 1.029 6 residues pruned to eliminate duplicates Z: 13 12.671 1.897 0.584 0.439 0.833 0.583 CB 1.555 13 residues pruned to eliminate duplicates Z: 10 17.892 2.005 0.718 0.769 1.000 0.667 CB 1.364 12 residues pruned to eliminate duplicates Z: 7 4.180 1.349 0.570 0.526 0.833 0.667 CB 0.942 6 residues pruned to eliminate duplicates Z: 11 22.136 2.040 0.735 0.802 1.000 0.700 CA 1.519 11 residues pruned to eliminate duplicates Z: 8 11.326 1.822 0.421 0.798 1.000 0.571 CB 1.274 7 residues pruned to eliminate duplicates Z: 10 14.022 2.041 0.512 0.788 0.778 0.778 CB 1.512 10 residues pruned to eliminate duplicates Z: 15 15.721 1.793 0.786 0.630 0.857 0.571 CB 1.355 15 residues pruned to eliminate duplicates Z: 14 9.868 1.781 0.518 0.694 0.846 0.538 CB 1.002 14 residues pruned to eliminate duplicates Z: 12 18.009 1.976 0.612 0.740 0.909 0.455 CB 1.512 12 residues pruned to eliminate duplicates Z: 10 23.216 2.063 0.797 0.848 1.000 0.444 CA 1.549 10 residues pruned to eliminate duplicates Z: 12 15.200 1.887 0.609 0.752 0.818 0.636 N 1.473 12 residues pruned to eliminate duplicates Z: 17 13.309 1.903 0.534 0.531 0.875 0.438 CB 1.263 17 residues pruned to eliminate duplicates Z: 7 3.165 1.532 0.364 0.266 0.833 0.667 CB 0.969 Z: 6 9.119 1.765 0.720 0.594 1.000 0.400 CB 1.228 7 residues pruned to eliminate duplicates Z: 14 26.629 2.074 0.531 0.876 1.000 0.692 CA 1.691 14 residues pruned to eliminate duplicates Z: 21 20.032 1.967 0.574 0.612 0.900 0.500 CB 1.445 21 residues pruned to eliminate duplicates Z: 20 24.533 1.993 0.641 0.701 0.947 0.684 CA 1.513 19 residues pruned to eliminate duplicates Z: 14 25.223 2.026 0.473 0.902 1.000 0.538 CA 1.671 14 residues pruned to eliminate duplicates Z: 20 23.244 2.006 0.535 0.621 1.000 0.579 CB 1.545 21 residues pruned to eliminate duplicates Z: 14 26.193 2.092 0.525 0.891 1.000 0.692 CA 1.636 14 residues pruned to eliminate duplicates Z: 17 22.809 2.074 0.708 0.664 0.875 0.500 CA 1.580 17 residues pruned to eliminate duplicates Z: 17 21.869 2.010 0.611 0.699 0.938 0.250 CA 1.502 17 residues pruned to eliminate duplicates Z: 20 26.514 1.995 0.760 0.677 0.947 0.579 CB 1.554 20 residues pruned to eliminate duplicates Z: 14 25.639 2.038 0.666 0.864 0.923 0.615 CA 1.663 14 residues pruned to eliminate duplicates Z: 19 25.182 2.002 0.789 0.673 0.944 0.778 CB 1.496 18 residues pruned to eliminate duplicates Z: 14 33.193 2.168 0.882 0.829 1.000 0.769 CB 1.697 15 residues pruned to eliminate duplicates Z: 15 29.857 2.089 0.969 0.701 1.000 0.571 CB 1.615 15 residues pruned to eliminate duplicates Z: 7 4.475 1.613 0.690 0.405 0.667 0.500 CB 1.111 7 residues pruned to eliminate duplicates Z: 20 22.831 1.977 0.617 0.634 0.895 0.474 CB 1.614 20 residues pruned to eliminate duplicates Z: 20 20.499 1.971 0.692 0.643 0.842 0.632 CB 1.465 20 residues pruned to eliminate duplicates Z: 20 10.796 1.725 0.489 0.414 0.895 0.474 CB 1.178 20 residues pruned to eliminate duplicates Z: 31 13.105 1.819 0.413 0.379 0.800 0.467 CB 1.324 49 residues pruned to eliminate duplicates Z: 23 12.058 1.875 0.345 0.389 0.864 0.500 CB 1.328 6 1.900 1.491 0.479 0.319 0.800 0.600 CB 0.588 ? Z: 7 2.660 1.273 0.482 0.314 0.833 0.500 CA 0.849 7 residues pruned to eliminate duplicates Z: 31 23.434 2.038 0.365 0.634 0.933 0.733 CB 1.453 31 residues pruned to eliminate duplicates Z: 26 16.791 1.891 0.223 0.559 0.960 0.640 CA 1.428 25 residues pruned to eliminate duplicates Z: 11 17.751 2.139 0.177 0.806 1.000 0.900 CA 1.706 11 residues pruned to eliminate duplicates Z: 26 17.764 1.987 0.243 0.549 0.920 0.720 CB 1.490 26 residues pruned to eliminate duplicates Z: 38 21.270 1.955 0.289 0.600 0.946 0.676 CB 1.334 38 residues pruned to eliminate duplicates Z: 19 24.900 2.093 0.319 0.719 1.000 0.722 CA 1.744 19 residues pruned to eliminate duplicates Z: 12 16.330 1.973 0.204 0.839 1.000 0.818 CA 1.547 12 residues pruned to eliminate duplicates Z: 21 19.272 2.001 0.367 0.643 0.850 0.700 CB 1.622 21 residues pruned to eliminate duplicates Z: 37 21.928 1.977 0.251 0.614 0.944 0.778 CB 1.404 37 residues pruned to eliminate duplicates Z: 27 18.347 1.945 0.227 0.577 0.923 0.769 CB 1.516 27 residues pruned to eliminate duplicates Z: 62 28.463 1.955 0.427 0.534 0.902 0.607 CB 1.400 64 residues pruned to eliminate duplicates Z: 14 16.643 1.906 0.306 0.689 1.000 0.692 CA 1.561 14 residues pruned to eliminate duplicates Z: 25 18.175 1.905 0.351 0.505 0.917 0.625 CB 1.564 25 residues pruned to eliminate duplicates Z: 25 20.569 2.004 0.230 0.566 1.000 0.833 CB 1.597 25 residues pruned to eliminate duplicates Z: 18 9.217 1.908 0.537 0.627 0.824 0.529 CB 0.821 18 residues pruned to eliminate duplicates Z: 36 18.861 1.938 0.323 0.574 0.914 0.657 CB 1.266 36 residues pruned to eliminate duplicates Z: 26 12.387 1.779 0.362 0.512 0.920 0.600 CB 1.098 26 residues pruned to eliminate duplicates Z: 18 13.374 1.908 0.685 0.632 0.824 0.588 CB 1.083 17 residues pruned to eliminate duplicates Z: 10 18.301 2.149 0.704 0.878 1.000 0.778 CB 1.209 10 residues pruned to eliminate duplicates Z: 12 10.412 2.082 0.519 0.749 0.909 0.545 CB 0.875 12 residues pruned to eliminate duplicates Z: 21 11.387 1.909 0.488 0.562 0.850 0.500 CB 0.993 21 residues pruned to eliminate duplicates Z: 10 14.277 2.140 0.576 0.755 1.000 0.667 CB 1.124 10 residues pruned to eliminate duplicates Z: 40 28.317 1.948 0.764 0.664 0.923 0.590 CB 1.229 46 residues pruned to eliminate duplicates Z: 11 16.631 2.009 0.931 0.841 1.000 0.600 CB 1.010 11 residues pruned to eliminate duplicates Z: 36 17.809 1.943 0.313 0.538 0.886 0.600 CB 1.284 36 residues pruned to eliminate duplicates Z: 16 12.977 1.946 0.681 0.626 0.933 0.600 CB 0.975 16 residues pruned to eliminate duplicates Z: 17 12.554 1.960 0.609 0.678 0.938 0.750 CB 0.901 17 residues pruned to eliminate duplicates Z: 35 23.527 2.022 0.739 0.635 0.912 0.559 CB 1.109 35 residues pruned to eliminate duplicates Z: 19 12.445 1.918 0.384 0.643 0.944 0.611 CB 1.024 19 residues pruned to eliminate duplicates Z: 20 13.226 1.938 0.536 0.617 0.895 0.421 CB 1.020 20 residues pruned to eliminate duplicates Z: 34 17.451 1.901 0.439 0.550 0.848 0.545 CB 1.247 34 residues pruned to eliminate duplicates Z: 6 2.851 1.502 0.126 0.589 0.800 0.800 CB 0.865 6 residues pruned to eliminate duplicates Z: 7 4.126 1.529 0.146 0.582 0.833 0.500 N 1.066 7 residues pruned to eliminate duplicates Z: 17 24.396 2.180 0.677 0.752 0.938 0.625 CB 1.421 17 residues pruned to eliminate duplicates Z: 27 23.365 2.034 0.729 0.634 0.923 0.577 CB 1.245 27 residues pruned to eliminate duplicates Z: 27 24.604 2.049 0.660 0.736 0.962 0.615 CB 1.194 27 residues pruned to eliminate duplicates Z: 26 26.315 2.049 0.523 0.715 1.000 0.640 CB 1.387 26 residues pruned to eliminate duplicates Z: 28 26.135 1.993 0.727 0.710 0.963 0.704 CB 1.254 28 residues pruned to eliminate duplicates Z: 26 23.922 2.075 0.708 0.675 0.960 0.720 CB 1.196 26 residues pruned to eliminate duplicates Z: 27 25.728 2.012 0.702 0.668 1.000 0.769 CB 1.261 27 residues pruned to eliminate duplicates Z: 26 24.877 2.074 0.722 0.658 1.000 0.520 CB 1.202 26 residues pruned to eliminate duplicates Z: 25 27.205 2.089 0.771 0.738 0.958 0.708 CB 1.266 25 residues pruned to eliminate duplicates Z: 26 21.452 1.976 0.678 0.684 0.920 0.680 CB 1.188 26 residues pruned to eliminate duplicates Z: 27 26.120 1.999 0.741 0.715 0.962 0.654 CB 1.260 27 residues pruned to eliminate duplicates Z: 42 38.735 2.152 0.620 0.645 0.976 0.659 CB 1.553 43 residues pruned to eliminate duplicates Z: 16 25.946 2.180 0.975 0.857 0.867 0.733 CB 1.323 16 residues pruned to eliminate duplicates Z: 26 30.069 2.041 0.889 0.682 1.000 0.560 CB 1.319 26 residues pruned to eliminate duplicates Z: 51 35.004 2.070 0.649 0.601 0.940 0.640 CB 1.401 51 residues pruned to eliminate duplicates Z: 50 36.386 2.089 0.623 0.618 0.918 0.592 CB 1.492 50 residues pruned to eliminate duplicates Z: 50 38.370 2.080 0.665 0.614 0.959 0.510 CB 1.482 50 residues pruned to eliminate duplicates Z: 25 24.149 2.113 0.565 0.518 0.875 0.542 CB 1.673 25 residues pruned to eliminate duplicates Z: 26 26.306 2.095 0.666 0.493 0.880 0.560 CB 1.724 25 residues pruned to eliminate duplicates Z: 6 5.331 1.644 0.583 0.415 0.800 0.800 CB 1.252 6 residues pruned to eliminate duplicates Z: 25 24.379 2.145 0.581 0.521 0.875 0.625 CB 1.642 25 residues pruned to eliminate duplicates Z: 27 25.539 2.113 0.505 0.528 0.923 0.692 CB 1.660 27 residues pruned to eliminate duplicates Z: 27 24.983 2.070 0.594 0.479 0.885 0.577 CB 1.715 27 residues pruned to eliminate duplicates Z: 23 25.961 2.209 0.526 0.586 0.909 0.773 CB 1.664 23 residues pruned to eliminate duplicates Z: 25 28.237 2.175 0.477 0.583 0.958 0.583 CB 1.729 25 residues pruned to eliminate duplicates Z: 24 25.952 2.181 0.466 0.597 0.913 0.696 CB 1.689 24 residues pruned to eliminate duplicates Z: 23 28.136 2.212 0.548 0.636 0.909 0.682 CB 1.696 23 residues pruned to eliminate duplicates Z: 28 23.779 2.039 0.530 0.536 0.889 0.630 CB 1.593 28 residues pruned to eliminate duplicates Z: 27 27.610 2.079 0.601 0.531 0.923 0.577 CA 1.708 27 residues pruned to eliminate duplicates Z: 22 34.692 2.280 0.627 0.715 0.952 0.762 CB 1.764 23 residues pruned to eliminate duplicates Z: 12 18.774 2.190 0.618 0.813 0.727 0.455 CB 1.673 12 residues pruned to eliminate duplicates Z: 27 24.039 2.045 0.463 0.517 0.923 0.538 CB 1.678 27 residues pruned to eliminate duplicates Z: 26 22.935 2.047 0.543 0.574 0.840 0.600 CB 1.610 26 residues pruned to eliminate duplicates Z: 26 24.287 2.104 0.519 0.572 0.840 0.600 CB 1.687 26 residues pruned to eliminate duplicates Z: 26 25.692 2.112 0.515 0.588 0.840 0.560 CB 1.757 26 residues pruned to eliminate duplicates Z: 7 4.020 1.629 0.576 0.350 0.667 0.167 CB 1.128 7 residues pruned to eliminate duplicates Z: 10 7.874 1.941 0.358 0.390 0.778 0.333 CB 1.438 10 residues pruned to eliminate duplicates Z: 9 6.825 1.941 0.349 0.304 0.875 0.375 CB 1.309 9 residues pruned to eliminate duplicates Z: 34 19.065 1.994 0.440 0.530 0.909 0.515 CB 1.235 34 residues pruned to eliminate duplicates Z: 28 18.562 2.018 0.572 0.423 0.926 0.593 CB 1.319 28 residues pruned to eliminate duplicates Z: 12 6.957 1.935 0.381 0.225 0.818 0.455 CB 1.323 12 residues pruned to eliminate duplicates Z: 10 11.820 1.950 0.565 0.429 1.000 0.444 CA 1.390 10 residues pruned to eliminate duplicates Z: 9 3.997 1.728 0.244 0.326 0.750 0.000 CB 1.062 9 residues pruned to eliminate duplicates Z: 29 21.303 1.977 0.613 0.521 0.964 0.393 CB 1.282 29 residues pruned to eliminate duplicates Z: 6 10.431 1.935 0.866 0.605 0.800 0.600 CA 1.461 5 residues pruned to eliminate duplicates Z: 6 5.175 1.738 0.744 0.308 0.800 0.200 CB 1.180 6 residues pruned to eliminate duplicates Z: 23 14.433 1.928 0.592 0.470 0.727 0.636 CB 1.422 23 residues pruned to eliminate duplicates Z: 14 10.641 1.976 0.529 0.465 0.692 0.538 CB 1.462 14 residues pruned to eliminate duplicates Z: 24 18.773 1.952 0.588 0.505 0.870 0.609 CB 1.445 19 residues pruned to eliminate duplicates Z: 6 2.821 1.687 0.248 0.233 0.600 0.200 N 1.363 6 residues pruned to eliminate duplicates Z: 13 16.713 2.055 0.840 0.556 0.750 0.500 CB 1.611 13 residues pruned to eliminate duplicates Z: 13 14.250 2.094 0.399 0.499 0.833 0.417 CB 1.687 13 residues pruned to eliminate duplicates Z: 9 17.650 2.112 0.420 0.708 1.000 0.750 N 1.724 9 residues pruned to eliminate duplicates Z: 10 12.469 1.950 0.631 0.646 0.889 0.556 CB 1.283 10 residues pruned to eliminate duplicates Z: 18 15.397 1.819 0.534 0.534 0.941 0.706 CB 1.376 18 residues pruned to eliminate duplicates Z: 11 11.358 1.837 0.334 0.565 1.000 0.700 CB 1.376 11 residues pruned to eliminate duplicates Z: 8 19.492 2.161 0.715 0.699 1.000 0.857 N 1.658 8 residues pruned to eliminate duplicates Z: 16 16.367 2.015 0.449 0.595 0.867 0.800 CA 1.524 16 residues pruned to eliminate duplicates Z: 6 5.116 1.633 0.353 0.510 1.000 0.800 CB 1.025 6 residues pruned to eliminate duplicates Z: 18 14.839 1.899 0.443 0.526 0.882 0.647 N 1.450 18 residues pruned to eliminate duplicates Z: 9 12.573 1.959 0.406 0.596 1.000 0.500 N 1.473 9 residues pruned to eliminate duplicates Z: 19 14.277 1.899 0.404 0.530 0.944 0.667 N 1.297 19 residues pruned to eliminate duplicates Z: 36 21.142 1.965 0.336 0.468 0.971 0.714 CA 1.447 36 residues pruned to eliminate duplicates Z: 24 19.092 1.924 0.468 0.527 0.957 0.565 CB 1.435 24 residues pruned to eliminate duplicates Z: 12 15.976 2.071 0.492 0.614 1.000 0.545 CB 1.400 12 residues pruned to eliminate duplicates Z: 36 23.521 1.954 0.537 0.502 0.943 0.743 CA 1.401 36 residues pruned to eliminate duplicates Z: 29 27.544 2.051 0.634 0.557 0.964 0.750 CA 1.524 30 residues pruned to eliminate duplicates Z: 13 18.371 1.886 0.897 0.692 1.000 0.500 CB 1.243 13 residues pruned to eliminate duplicates Z: 14 19.970 2.094 0.598 0.691 0.923 0.538 CB 1.506 12 residues pruned to eliminate duplicates Z: 10 20.721 2.190 0.921 0.663 1.000 0.556 CB 1.412 10 residues pruned to eliminate duplicates Z: 15 15.312 1.971 0.639 0.552 0.929 0.429 CA 1.297 15 residues pruned to eliminate duplicates Z: 13 18.781 2.105 0.894 0.597 0.833 0.667 CB 1.488 14 residues pruned to eliminate duplicates Z: 11 20.129 2.069 0.873 0.661 1.000 0.500 CA 1.414 11 residues pruned to eliminate duplicates Z: 15 21.707 2.015 0.786 0.602 1.000 0.643 CA 1.463 14 residues pruned to eliminate duplicates Z: 13 11.703 2.026 0.380 0.602 0.917 0.583 CA 1.196 13 residues pruned to eliminate duplicates Z: 14 13.782 1.999 0.514 0.567 0.923 0.692 CA 1.282 14 residues pruned to eliminate duplicates Z: 16 17.561 1.939 0.702 0.584 0.933 0.533 CA 1.358 15 residues pruned to eliminate duplicates Z: 10 17.305 1.967 0.892 0.800 0.889 0.778 CA 1.342 10 residues pruned to eliminate duplicates Z: 7 13.903 2.301 0.208 0.853 1.000 0.667 CA 1.510 7 residues pruned to eliminate duplicates Z: 11 11.656 2.036 0.523 0.451 0.900 0.400 CA 1.389 11 residues pruned to eliminate duplicates Z: 10 10.216 2.101 0.465 0.467 0.889 0.667 CA 1.287 10 residues pruned to eliminate duplicates Z: 13 10.801 1.889 0.421 0.521 1.000 0.667 CA 1.138 13 residues pruned to eliminate duplicates Z: 15 13.603 1.996 0.568 0.459 0.857 0.500 CA 1.413 20 residues pruned to eliminate duplicates Z: 13 11.458 2.018 0.284 0.580 1.000 0.750 CB 1.182 13 residues pruned to eliminate duplicates Z: 18 11.297 1.891 0.572 0.500 0.824 0.471 CB 1.119 18 residues pruned to eliminate duplicates Z: 29 22.638 2.020 0.606 0.504 0.929 0.607 CB 1.414 33 residues pruned to eliminate duplicates Z: 10 13.490 1.952 0.356 0.742 1.000 0.778 CB 1.368 10 residues pruned to eliminate duplicates Z: 23 15.847 1.959 0.556 0.472 0.818 0.500 CB 1.394 23 residues pruned to eliminate duplicates Z: 22 15.198 1.935 0.573 0.539 0.857 0.524 CB 1.224 22 residues pruned to eliminate duplicates Z: 9 18.342 2.048 0.607 0.778 1.000 1.000 CB 1.541 9 residues pruned to eliminate duplicates Z: 29 21.410 1.995 0.548 0.486 0.929 0.571 CA 1.432 29 residues pruned to eliminate duplicates Z: 21 17.898 1.938 0.573 0.505 0.950 0.450 CB 1.375 21 residues pruned to eliminate duplicates Z: 29 22.402 1.986 0.625 0.494 0.929 0.500 CB 1.421 29 residues pruned to eliminate duplicates Z: 29 16.920 1.961 0.562 0.465 0.821 0.536 CB 1.316 29 residues pruned to eliminate duplicates Z: 23 11.890 1.847 0.390 0.434 0.955 0.364 CB 1.107 23 residues pruned to eliminate duplicates Z: 8 6.013 1.658 0.490 0.417 0.857 0.429 CB 1.170 8 residues pruned to eliminate duplicates Z: 22 17.335 1.929 0.484 0.488 0.952 0.524 CA 1.404 22 residues pruned to eliminate duplicates Z: 9 8.856 1.778 0.742 0.449 0.750 0.500 CB 1.420 9 residues pruned to eliminate duplicates Z: 10 13.007 2.160 0.254 0.671 0.889 0.667 CA 1.538 10 residues pruned to eliminate duplicates Z: 12 13.680 2.033 0.629 0.667 0.818 0.545 CA 1.304 12 residues pruned to eliminate duplicates Z: 12 13.912 2.097 0.651 0.599 0.818 0.636 CA 1.347 12 residues pruned to eliminate duplicates Z: 16 16.352 1.987 0.599 0.596 0.867 0.467 CB 1.399 19 residues pruned to eliminate duplicates Z: 10 20.161 2.117 0.632 0.755 1.000 0.667 CA 1.550 10 residues pruned to eliminate duplicates Z: 13 15.109 2.107 0.677 0.569 0.833 0.583 CA 1.385 13 residues pruned to eliminate duplicates Z: 12 22.087 2.128 0.908 0.621 1.000 0.636 CA 1.462 12 residues pruned to eliminate duplicates Z: 13 20.309 2.118 0.908 0.599 0.917 0.583 CA 1.441 9 residues pruned to eliminate duplicates Z: 13 15.986 1.902 0.850 0.624 0.917 0.500 CA 1.273 13 residues pruned to eliminate duplicates Z: 17 11.298 1.912 0.706 0.372 0.812 0.250 CB 1.222 17 residues pruned to eliminate duplicates Z: 12 16.420 2.070 0.859 0.590 0.909 0.364 CA 1.298 12 residues pruned to eliminate duplicates 292 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 6 D: 7 E: 8 F: 17 G: 18 H: 12 I: 6 J: 13 K: 14 L: 94 M: 32 N: 28 O: 20 CC for partial structure against native data = 26.32 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.487, Connect. = 0.679 for dens.mod. cycle 1 = 0.300, Contrast = 0.552, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.617, Connect. = 0.738 for dens.mod. cycle 3 = 0.300, Contrast = 0.609, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.606, Connect. = 0.742 for dens.mod. cycle 5 = 0.300, Contrast = 0.603, Connect. = 0.744 for dens.mod. cycle 6 = 0.300, Contrast = 0.601, Connect. = 0.747 for dens.mod. cycle 7 = 0.300, Contrast = 0.599, Connect. = 0.749 for dens.mod. cycle 8 = 0.300, Contrast = 0.597, Connect. = 0.750 for dens.mod. cycle 9 = 0.300, Contrast = 0.595, Connect. = 0.751 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2420 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: 18 28.028 2.114 0.652 0.782 0.941 0.588 CB 1.614 B: 15 32.184 2.237 0.770 0.902 1.000 0.643 CA 1.549 16 residues pruned to eliminate duplicates C: 10 16.370 2.046 0.525 0.871 0.889 0.667 CA 1.435 D: 11 22.038 2.264 0.568 0.831 0.900 0.600 CB 1.639 E: 16 26.801 2.134 0.788 0.874 0.867 0.667 CB 1.523 18 residues pruned to eliminate duplicates F: 12 23.875 2.208 0.564 0.864 1.000 0.545 CB 1.528 11 residues pruned to eliminate duplicates G: 8 17.319 2.173 0.811 0.656 0.857 0.429 CB 1.679 H: 6 2.740 1.934 0.193 0.592 0.800 0.800 CB 0.608 I: 23 16.550 1.890 0.480 0.522 0.909 0.636 CB 1.357 J: 14 19.996 2.104 0.356 0.816 1.000 0.769 CB 1.478 K: 13 15.246 1.933 0.291 0.802 0.917 0.667 CB 1.478 L: 8 16.101 2.032 0.351 0.884 1.000 1.000 CA 1.602 M: 11 20.354 2.242 0.392 0.891 1.000 0.700 CB 1.483 11 residues pruned to eliminate duplicates N: 10 12.996 1.997 0.221 0.863 1.000 0.667 CA 1.303 8 residues pruned to eliminate duplicates O: 12 17.183 1.975 0.294 0.827 1.000 0.909 CA 1.527 13 residues pruned to eliminate duplicates P: 14 30.803 2.067 0.837 0.906 1.000 0.846 CA 1.600 Q: 27 24.053 2.051 0.651 0.560 0.846 0.538 CB 1.554 14 residues pruned to eliminate duplicates R: 15 27.946 2.222 0.762 0.917 0.929 0.929 CB 1.450 15 residues pruned to eliminate duplicates S: 13 21.902 2.197 0.730 0.838 0.833 0.667 CB 1.492 13 residues pruned to eliminate duplicates T: 14 21.776 2.120 0.664 0.847 0.923 0.769 CA 1.377 14 residues pruned to eliminate duplicates U: 21 23.087 2.156 0.463 0.640 0.850 0.750 CB 1.689 21 residues pruned to eliminate duplicates V: 22 23.451 2.166 0.508 0.628 0.905 0.667 CB 1.534 22 residues pruned to eliminate duplicates W: 9 17.578 2.122 0.348 0.869 1.000 0.750 CA 1.587 9 residues pruned to eliminate duplicates X: 9 9.655 1.884 0.798 0.627 0.750 0.625 N 1.192 Y: 20 12.846 1.990 0.226 0.616 0.789 0.632 CB 1.372 23 residues pruned to eliminate duplicates Z: 16 18.155 1.843 0.503 0.823 1.000 0.867 CB 1.279 Z: 12 16.895 1.893 0.774 0.828 0.909 0.636 CB 1.257 12 residues pruned to eliminate duplicates Z: 11 16.957 2.042 0.388 0.843 0.900 0.700 CA 1.564 Z: 14 30.203 2.069 0.777 0.895 1.000 0.692 CA 1.633 14 residues pruned to eliminate duplicates Z: 9 14.026 2.056 0.229 0.862 1.000 0.875 CA 1.441 9 residues pruned to eliminate duplicates Z: 10 7.398 1.870 0.642 0.346 0.667 0.556 CB 1.424 Z: 22 26.485 2.213 0.599 0.625 0.857 0.667 CB 1.693 22 residues pruned to eliminate duplicates Z: 11 18.088 2.098 0.387 0.879 0.900 0.800 CB 1.584 11 residues pruned to eliminate duplicates Z: 10 18.882 2.115 0.534 0.823 0.889 0.778 CB 1.650 11 residues pruned to eliminate duplicates Z: 13 25.844 2.094 0.616 0.876 1.000 0.750 CB 1.602 13 residues pruned to eliminate duplicates Z: 13 15.118 2.228 0.369 0.574 0.833 0.583 CA 1.599 9 residues pruned to eliminate duplicates Z: 7 2.809 1.625 0.202 0.525 0.833 0.500 CB 0.687 Z: 13 22.125 2.128 0.460 0.841 1.000 0.750 CA 1.533 13 residues pruned to eliminate duplicates Z: 12 7.375 1.813 0.494 0.331 0.818 0.364 CB 1.208 Z: 7 5.179 1.848 0.039 0.494 0.833 0.500 CB 1.329 Z: 13 22.798 2.198 0.610 0.833 0.917 0.500 CA 1.522 13 residues pruned to eliminate duplicates Z: 12 34.912 2.242 0.956 0.926 1.000 0.636 CA 1.684 13 residues pruned to eliminate duplicates Z: 13 27.907 2.215 0.633 0.916 1.000 0.750 CA 1.573 13 residues pruned to eliminate duplicates Z: 6 15.302 2.015 0.651 0.815 1.000 1.000 CB 1.564 17 residues pruned to eliminate duplicates Z: 24 20.333 2.063 0.447 0.580 0.826 0.609 CB 1.592 24 residues pruned to eliminate duplicates Z: 10 15.211 2.058 0.523 0.847 0.889 0.778 CA 1.352 10 residues pruned to eliminate duplicates Z: 16 25.327 2.170 0.720 0.868 0.867 0.467 CB 1.478 16 residues pruned to eliminate duplicates Z: 6 10.037 1.992 0.437 0.675 0.800 0.800 CB 1.667 Z: 9 14.838 2.101 0.096 0.903 1.000 0.875 CA 1.625 9 residues pruned to eliminate duplicates Z: 12 21.860 1.963 0.676 0.827 1.000 0.818 CA 1.510 10 residues pruned to eliminate duplicates Z: 11 15.163 1.852 0.436 0.750 0.900 0.800 CB 1.603 10 residues pruned to eliminate duplicates Z: 9 9.662 1.829 0.279 0.652 1.000 0.375 CB 1.268 9 residues pruned to eliminate duplicates Z: 12 5.270 1.735 0.344 0.287 0.818 0.364 CB 1.058 Z: 13 28.481 2.092 0.688 0.895 1.000 0.750 CB 1.670 13 residues pruned to eliminate duplicates Z: 10 18.392 2.189 0.680 0.799 1.000 0.667 CA 1.283 Z: 17 34.561 2.139 0.957 0.898 0.938 0.688 CB 1.575 15 residues pruned to eliminate duplicates Z: 6 4.570 1.687 0.418 0.484 0.800 0.600 CA 1.086 Z: 10 6.098 1.692 0.276 0.413 0.778 0.667 CB 1.325 Z: 10 5.119 1.618 0.178 0.366 0.778 0.556 O 1.329 Z: 10 19.979 2.106 0.820 0.796 0.889 0.667 CA 1.508 10 residues pruned to eliminate duplicates Z: 12 20.982 2.194 0.762 0.844 0.909 0.545 CB 1.339 12 residues pruned to eliminate duplicates Z: 9 14.585 2.036 0.574 0.559 0.875 0.625 CB 1.736 9 residues pruned to eliminate duplicates Z: 7 3.153 1.787 -0.179 0.705 0.833 0.667 CB 0.874 6 residues pruned to eliminate duplicates Z: 10 16.675 2.183 0.360 0.886 0.889 0.889 CB 1.520 10 residues pruned to eliminate duplicates Z: 14 31.562 2.023 0.969 0.903 1.000 0.462 CB 1.567 14 residues pruned to eliminate duplicates Z: 15 27.298 1.965 0.770 0.891 1.000 0.714 CB 1.508 15 residues pruned to eliminate duplicates Z: 10 12.062 1.980 0.330 0.722 0.889 0.556 CA 1.405 10 residues pruned to eliminate duplicates Z: 7 4.241 1.675 -0.101 0.538 0.833 0.667 CB 1.328 7 residues pruned to eliminate duplicates Z: 31 16.668 1.759 0.383 0.524 0.900 0.567 CB 1.356 25 residues pruned to eliminate duplicates Z: 9 4.474 1.694 0.365 0.351 0.750 0.500 CB 1.071 9 residues pruned to eliminate duplicates Z: 7 5.411 1.637 0.795 0.446 0.667 0.667 CB 1.191 Z: 17 21.174 2.152 0.449 0.837 0.875 0.750 CB 1.451 17 residues pruned to eliminate duplicates Z: 11 18.650 2.038 0.622 0.804 1.000 0.400 CB 1.369 11 residues pruned to eliminate duplicates Z: 11 13.099 2.034 0.900 0.700 0.900 0.500 CB 0.993 11 residues pruned to eliminate duplicates Z: 14 27.310 2.058 0.641 0.898 1.000 0.846 CA 1.604 14 residues pruned to eliminate duplicates Z: 13 10.929 1.735 0.544 0.654 0.917 0.583 CA 1.113 13 residues pruned to eliminate duplicates Z: 20 17.157 2.064 0.086 0.632 0.947 0.737 CA 1.637 19 residues pruned to eliminate duplicates Z: 9 8.432 1.867 0.538 0.559 0.750 0.625 N 1.308 9 residues pruned to eliminate duplicates Z: 9 18.005 2.098 0.435 0.910 1.000 0.750 CA 1.501 9 residues pruned to eliminate duplicates Z: 7 15.383 2.086 0.551 0.831 1.000 1.000 CB 1.457 Z: 13 11.430 2.008 0.571 0.515 0.667 0.583 CB 1.545 13 residues pruned to eliminate duplicates Z: 11 8.085 1.774 0.257 0.868 0.800 0.800 CB 1.047 11 residues pruned to eliminate duplicates Z: 13 18.291 1.915 0.403 0.832 1.000 0.917 CA 1.475 13 residues pruned to eliminate duplicates Z: 10 19.673 2.209 0.783 0.902 1.000 0.778 CB 1.188 10 residues pruned to eliminate duplicates Z: 22 14.091 1.890 0.484 0.570 0.762 0.667 CB 1.346 20 residues pruned to eliminate duplicates Z: 8 5.371 1.738 0.348 0.337 0.857 0.429 O 1.208 Z: 10 17.886 1.853 0.816 0.794 1.000 1.000 N 1.369 8 residues pruned to eliminate duplicates Z: 22 25.187 2.098 0.622 0.700 0.857 0.762 CB 1.570 22 residues pruned to eliminate duplicates Z: 9 15.799 2.106 0.456 0.784 1.000 0.375 CB 1.420 10 residues pruned to eliminate duplicates Z: 7 8.631 1.716 0.432 0.757 1.000 0.667 CB 1.140 6 1.587 1.765 -0.057 0.466 0.800 0.600 CB 0.552 ? Z: 8 5.878 1.591 0.286 0.495 0.857 0.714 N 1.273 Z: 20 16.051 1.897 0.657 0.440 0.947 0.632 CB 1.316 12 residues pruned to eliminate duplicates 6 0.843 1.220 0.262 0.268 0.600 0.400 O 0.531 ? Z: 8 5.575 1.860 0.134 0.467 0.857 0.571 CB 1.205 8 residues pruned to eliminate duplicates Z: 11 17.423 2.069 0.199 0.876 1.000 0.800 CB 1.614 11 residues pruned to eliminate duplicates Z: 12 11.703 1.789 0.461 0.606 0.909 0.636 CB 1.343 9 residues pruned to eliminate duplicates Z: 12 25.771 2.244 0.570 0.864 1.000 1.000 CA 1.617 12 residues pruned to eliminate duplicates Z: 11 12.865 1.905 0.701 0.581 0.800 0.500 N 1.452 13 residues pruned to eliminate duplicates Z: 19 8.189 1.785 0.353 0.333 0.833 0.500 CB 1.151 19 residues pruned to eliminate duplicates Z: 7 8.817 1.913 0.151 0.622 1.000 0.667 CB 1.457 Z: 7 2.982 1.820 -0.200 0.430 0.833 0.667 CA 1.079 7 residues pruned to eliminate duplicates Z: 8 4.993 1.709 0.390 0.475 0.714 0.429 CB 1.141 8 residues pruned to eliminate duplicates Z: 8 12.092 1.987 0.353 0.598 1.000 0.714 CB 1.549 10 residues pruned to eliminate duplicates Z: 12 16.125 1.946 0.306 0.872 0.909 0.909 CA 1.534 12 residues pruned to eliminate duplicates Z: 11 11.151 1.958 0.304 0.520 0.900 0.700 CB 1.506 11 residues pruned to eliminate duplicates Z: 12 19.395 2.176 0.396 0.918 1.000 0.909 CA 1.358 12 residues pruned to eliminate duplicates Z: 11 18.242 1.968 0.601 0.899 0.900 0.600 CB 1.454 11 residues pruned to eliminate duplicates Z: 17 29.090 2.086 0.777 0.924 1.000 0.812 CA 1.378 17 residues pruned to eliminate duplicates Z: 7 4.807 1.922 0.285 0.406 0.667 0.667 CB 1.315 7 residues pruned to eliminate duplicates Z: 6 8.732 1.661 0.528 0.749 1.000 1.000 O 1.232 Z: 12 9.916 1.808 0.428 0.496 0.909 0.545 CB 1.279 12 residues pruned to eliminate duplicates Z: 20 11.398 1.784 0.451 0.546 0.895 0.474 CB 1.079 20 residues pruned to eliminate duplicates Z: 9 13.186 1.675 0.806 0.902 1.000 0.625 CB 1.100 9 residues pruned to eliminate duplicates Z: 11 26.340 2.180 0.715 0.866 1.000 0.800 CB 1.631 11 residues pruned to eliminate duplicates Z: 16 13.623 1.936 0.387 0.584 0.867 0.600 N 1.395 10 residues pruned to eliminate duplicates Z: 6 5.798 1.834 0.543 0.466 0.800 0.800 O 1.186 Z: 10 16.619 2.052 0.689 0.811 0.889 0.778 CB 1.373 10 residues pruned to eliminate duplicates Z: 11 12.189 2.141 0.293 0.615 0.800 0.500 CB 1.562 11 residues pruned to eliminate duplicates Z: 12 14.428 1.950 0.840 0.736 0.727 0.455 CA 1.349 12 residues pruned to eliminate duplicates Z: 11 19.097 2.043 0.606 0.733 0.900 0.600 CA 1.658 12 residues pruned to eliminate duplicates Z: 10 16.254 2.051 0.862 0.899 1.000 0.333 CB 1.014 10 residues pruned to eliminate duplicates Z: 10 12.877 2.052 0.390 0.907 1.000 0.778 CB 1.070 9 residues pruned to eliminate duplicates Z: 12 16.981 2.127 0.543 0.812 0.818 0.545 CB 1.454 12 residues pruned to eliminate duplicates Z: 10 18.396 2.193 0.554 0.893 1.000 1.000 CB 1.292 10 residues pruned to eliminate duplicates Z: 14 30.216 2.026 0.884 0.889 1.000 0.308 N 1.581 14 residues pruned to eliminate duplicates Z: 12 9.086 1.673 0.461 0.575 0.909 0.636 N 1.147 Z: 10 5.551 1.541 0.584 0.284 0.778 0.333 CB 1.243 Z: 25 17.099 1.870 0.507 0.470 1.000 0.583 CB 1.278 15 residues pruned to eliminate duplicates Z: 7 9.891 1.867 0.462 0.658 1.000 0.833 N 1.279 6 residues pruned to eliminate duplicates Z: 11 23.903 2.082 0.685 0.818 1.000 0.600 CB 1.634 11 residues pruned to eliminate duplicates Z: 18 28.507 2.035 0.870 0.890 0.941 0.588 CA 1.389 17 residues pruned to eliminate duplicates Z: 17 23.883 2.077 0.949 0.868 0.938 0.625 CB 1.150 17 residues pruned to eliminate duplicates Z: 9 13.322 2.116 0.327 0.542 1.000 0.875 CB 1.610 9 residues pruned to eliminate duplicates Z: 16 28.666 2.186 0.652 0.773 1.000 0.733 CA 1.610 18 residues pruned to eliminate duplicates Z: 14 21.722 2.060 0.513 0.830 1.000 0.692 CA 1.453 14 residues pruned to eliminate duplicates Z: 13 24.576 2.142 0.625 0.852 1.000 0.583 CA 1.508 13 residues pruned to eliminate duplicates Z: 8 6.056 1.919 0.160 0.414 0.714 0.571 CB 1.574 8 residues pruned to eliminate duplicates Z: 7 8.578 1.970 0.523 0.525 0.833 0.667 CB 1.367 7 residues pruned to eliminate duplicates Z: 18 19.354 2.092 0.455 0.766 0.824 0.824 CB 1.479 18 residues pruned to eliminate duplicates Z: 6 10.672 2.214 0.359 0.798 0.800 0.400 CB 1.527 6 residues pruned to eliminate duplicates Z: 9 5.389 1.405 0.876 0.312 0.875 0.625 O 1.018 9 residues pruned to eliminate duplicates Z: 20 14.323 1.875 0.399 0.487 0.947 0.579 CB 1.340 20 residues pruned to eliminate duplicates Z: 13 16.003 1.907 0.182 0.855 1.000 0.750 CB 1.512 13 residues pruned to eliminate duplicates Z: 13 8.744 1.823 0.798 0.471 0.833 0.583 CB 0.952 Z: 7 4.319 1.480 0.426 0.380 0.833 0.333 O 1.140 Z: 9 6.345 1.743 0.139 0.687 0.750 0.625 CB 1.269 9 residues pruned to eliminate duplicates Z: 10 14.951 1.975 0.331 0.869 1.000 0.667 CA 1.385 10 residues pruned to eliminate duplicates Z: 18 27.561 2.191 0.620 0.798 0.941 0.765 CB 1.542 17 residues pruned to eliminate duplicates Z: 11 15.978 2.017 0.529 0.875 1.000 0.800 CA 1.191 11 residues pruned to eliminate duplicates Z: 6 9.807 1.772 0.639 0.592 1.000 0.600 CB 1.383 Z: 23 18.706 1.912 0.529 0.561 0.864 0.636 CB 1.489 22 residues pruned to eliminate duplicates Z: 7 6.556 1.702 0.172 0.693 1.000 0.833 CB 1.124 Z: 9 13.486 2.187 0.142 0.886 1.000 1.000 CB 1.378 9 residues pruned to eliminate duplicates Z: 16 26.077 2.105 0.594 0.919 1.000 0.600 CB 1.414 16 residues pruned to eliminate duplicates Z: 13 28.228 2.148 0.683 0.907 1.000 0.750 CB 1.603 19 residues pruned to eliminate duplicates Z: 10 21.389 2.315 0.708 0.877 0.778 0.667 CB 1.684 10 residues pruned to eliminate duplicates Z: 10 14.085 2.095 0.399 0.566 0.889 0.667 CA 1.690 10 residues pruned to eliminate duplicates Z: 12 21.559 2.022 0.521 0.894 1.000 0.727 CA 1.516 12 residues pruned to eliminate duplicates Z: 16 25.030 2.097 0.653 0.868 0.933 0.800 CB 1.460 16 residues pruned to eliminate duplicates Z: 7 2.874 1.457 0.463 0.539 0.667 0.667 CA 0.794 Z: 25 16.586 1.977 0.195 0.535 0.917 0.667 CA 1.511 25 residues pruned to eliminate duplicates Z: 15 21.871 2.157 0.576 0.838 0.929 0.714 CB 1.384 15 residues pruned to eliminate duplicates Z: 10 17.388 1.861 0.550 0.811 1.000 1.000 CB 1.532 10 residues pruned to eliminate duplicates Z: 10 9.251 1.798 0.440 0.374 1.000 0.556 N 1.363 4 residues pruned to eliminate duplicates Z: 11 10.783 1.701 0.652 0.647 0.900 0.600 CB 1.175 Z: 11 14.490 2.033 0.259 0.839 0.900 0.600 CB 1.486 11 residues pruned to eliminate duplicates Z: 18 13.675 2.030 0.090 0.594 0.941 0.529 CB 1.456 18 residues pruned to eliminate duplicates Z: 7 7.904 1.783 0.549 0.474 0.833 0.667 O 1.439 7 residues pruned to eliminate duplicates 6 0.962 1.148 0.252 0.345 1.000 0.600 CA 0.354 ? Z: 11 22.487 2.019 0.648 0.857 1.000 0.600 CB 1.574 11 residues pruned to eliminate duplicates Z: 8 11.032 1.850 0.334 0.784 1.000 0.857 CA 1.315 8 residues pruned to eliminate duplicates Z: 13 19.428 1.934 0.409 0.843 1.000 0.667 CB 1.532 13 residues pruned to eliminate duplicates Z: 11 19.546 1.891 0.630 0.907 1.000 1.000 CB 1.425 11 residues pruned to eliminate duplicates Z: 8 19.091 1.980 0.988 0.825 1.000 0.857 CB 1.384 8 residues pruned to eliminate duplicates Z: 13 28.063 2.163 0.690 0.915 1.000 0.583 CA 1.566 13 residues pruned to eliminate duplicates Z: 12 4.539 1.701 0.088 0.468 0.909 0.636 CB 0.841 6 1.117 1.219 1.036 0.276 0.600 0.400 N 0.432 ? Z: 27 12.742 1.809 0.417 0.402 0.885 0.538 CB 1.222 11 residues pruned to eliminate duplicates Z: 14 18.210 1.998 0.166 0.923 1.000 1.000 CA 1.524 14 residues pruned to eliminate duplicates Z: 12 18.180 1.930 0.693 0.804 0.909 0.273 N 1.415 12 residues pruned to eliminate duplicates Z: 17 16.951 1.919 0.510 0.632 0.875 0.812 N 1.477 16 residues pruned to eliminate duplicates Z: 6 3.901 1.345 0.268 0.708 1.000 0.600 CB 0.846 6 residues pruned to eliminate duplicates Z: 7 6.117 1.769 0.260 0.519 0.833 0.833 CB 1.320 7 residues pruned to eliminate duplicates Z: 14 5.911 1.793 0.270 0.428 0.769 0.615 CB 1.009 Z: 8 12.927 1.915 0.761 0.722 1.000 1.000 CB 1.186 12 residues pruned to eliminate duplicates Z: 8 2.637 1.564 -0.182 0.287 0.857 0.429 CB 1.154 Z: 8 19.387 2.081 0.576 0.833 1.000 0.714 CA 1.676 8 residues pruned to eliminate duplicates Z: 20 23.429 2.125 0.492 0.686 0.895 0.842 CA 1.597 20 residues pruned to eliminate duplicates Z: 8 3.357 1.422 0.155 0.556 0.857 0.429 CB 0.853 Z: 7 5.569 1.774 0.451 0.451 0.667 0.667 CB 1.393 7 residues pruned to eliminate duplicates Z: 15 16.240 2.004 0.451 0.578 1.000 0.857 CA 1.385 15 residues pruned to eliminate duplicates Z: 6 2.607 1.355 0.302 0.307 0.800 0.600 CA 1.023 Z: 10 3.336 1.825 -0.078 0.434 0.889 0.667 CB 0.795 Z: 8 9.817 2.056 0.040 0.676 1.000 0.857 CB 1.475 8 residues pruned to eliminate duplicates Z: 6 2.223 1.364 0.480 0.330 0.600 0.400 N 0.989 Z: 12 11.355 1.685 0.595 0.806 0.909 0.545 CB 1.072 12 residues pruned to eliminate duplicates Z: 6 4.229 1.627 0.191 0.380 1.000 0.800 C 1.109 6 residues pruned to eliminate duplicates Z: 17 14.250 1.963 0.601 0.558 0.875 0.625 CB 1.225 17 residues pruned to eliminate duplicates Z: 19 14.642 1.911 0.484 0.431 0.944 0.444 CB 1.384 19 residues pruned to eliminate duplicates Z: 11 8.369 1.644 0.612 0.532 0.800 0.600 CA 1.210 11 residues pruned to eliminate duplicates Z: 14 20.203 1.987 0.659 0.856 0.846 0.769 N 1.482 14 residues pruned to eliminate duplicates Z: 26 14.643 1.863 0.202 0.512 0.920 0.640 CB 1.404 26 residues pruned to eliminate duplicates Z: 13 24.788 2.089 0.762 0.876 1.000 0.250 CB 1.412 13 residues pruned to eliminate duplicates Z: 11 19.312 2.069 0.475 0.829 1.000 1.000 CA 1.505 11 residues pruned to eliminate duplicates Z: 8 16.125 2.249 0.368 0.692 0.857 0.857 CA 1.939 8 residues pruned to eliminate duplicates Z: 10 8.574 1.959 0.593 0.385 0.889 0.556 CB 1.164 11 residues pruned to eliminate duplicates Z: 18 17.475 2.015 0.733 0.795 0.882 0.588 CB 1.063 18 residues pruned to eliminate duplicates Z: 12 6.861 1.815 0.318 0.546 0.727 0.636 CB 1.137 12 residues pruned to eliminate duplicates Z: 9 5.233 1.674 0.065 0.526 1.000 0.625 CB 1.011 Z: 8 4.530 1.624 0.079 0.615 1.000 0.857 CB 0.877 8 residues pruned to eliminate duplicates 6 1.943 1.345 0.573 0.294 0.800 0.600 CB 0.647 ? Z: 9 8.751 1.683 0.464 0.545 1.000 0.625 CB 1.202 10 residues pruned to eliminate duplicates Z: 19 21.502 2.151 0.501 0.710 0.889 0.778 CB 1.459 19 residues pruned to eliminate duplicates Z: 8 6.730 1.518 0.554 0.686 1.000 0.857 CB 0.909 7 residues pruned to eliminate duplicates 6 1.565 1.245 0.496 0.297 0.600 0.400 CB 0.786 ? Z: 6 3.252 1.495 0.245 0.417 0.800 0.600 CB 1.065 Z: 9 3.533 1.640 0.185 0.281 0.875 0.375 N 0.940 Z: 9 3.805 1.543 0.106 0.398 0.750 0.625 CB 1.170 7 residues pruned to eliminate duplicates Z: 8 4.519 1.478 0.256 0.346 0.857 0.571 N 1.268 7 1.820 1.702 0.343 0.356 0.667 0.667 CB 0.569 ? Z: 8 4.238 1.358 0.605 0.430 0.857 0.429 CA 0.922 8 residues pruned to eliminate duplicates Z: 18 12.426 1.806 0.519 0.634 0.824 0.706 N 1.177 18 residues pruned to eliminate duplicates Z: 6 7.499 1.702 0.342 0.626 1.000 0.800 O 1.305 4 residues pruned to eliminate duplicates Z: 6 3.551 1.207 0.444 0.590 1.000 0.600 N 0.836 Z: 17 7.460 1.504 0.350 0.469 0.938 0.500 CB 1.011 14 residues pruned to eliminate duplicates Z: 27 21.649 1.960 0.434 0.650 0.962 0.615 CB 1.366 19 residues pruned to eliminate duplicates Z: 6 3.906 1.339 1.006 0.718 0.800 0.800 CB 0.667 Z: 8 5.110 1.679 0.144 0.494 0.857 0.714 CB 1.181 Z: 25 20.904 2.072 0.556 0.642 0.833 0.458 CB 1.391 25 residues pruned to eliminate duplicates Z: 6 4.478 1.648 0.035 0.607 0.800 0.400 CB 1.325 7 residues pruned to eliminate duplicates Z: 13 9.826 1.567 0.965 0.338 0.833 0.583 CB 1.318 Z: 10 12.457 1.891 0.600 0.879 1.000 0.778 CB 0.995 10 residues pruned to eliminate duplicates Z: 6 4.452 1.710 0.412 0.419 0.800 0.600 CA 1.121 5 residues pruned to eliminate duplicates Z: 9 4.557 1.447 -0.111 0.556 1.000 0.875 CA 1.185 Z: 16 10.741 1.730 0.398 0.448 1.000 0.800 CA 1.210 15 residues pruned to eliminate duplicates Z: 6 2.927 1.670 0.714 0.482 0.800 0.600 CB 0.582 Z: 7 5.497 1.599 0.688 0.409 1.000 0.500 CB 0.915 Z: 6 2.558 1.462 0.081 0.512 0.800 0.600 CA 0.895 6 residues pruned to eliminate duplicates 6 1.196 1.261 0.124 0.364 0.800 0.400 CB 0.546 ? Z: 9 5.418 1.561 0.418 0.425 0.875 0.625 N 1.069 Z: 18 7.330 1.680 0.305 0.515 0.765 0.471 CB 1.045 20 residues pruned to eliminate duplicates Z: 15 9.195 1.806 0.357 0.375 0.929 0.571 CB 1.233 15 residues pruned to eliminate duplicates Z: 8 13.503 2.027 0.365 0.726 1.000 0.714 CB 1.504 7 residues pruned to eliminate duplicates Z: 13 6.194 1.504 0.487 0.465 0.833 0.583 CA 0.994 6 residues pruned to eliminate duplicates Z: 9 14.564 1.943 0.780 0.798 0.750 0.625 CA 1.529 9 residues pruned to eliminate duplicates Z: 29 22.389 1.936 0.625 0.653 0.929 0.571 CB 1.256 29 residues pruned to eliminate duplicates Z: 10 11.772 1.930 0.351 0.640 1.000 0.778 CA 1.320 10 residues pruned to eliminate duplicates Z: 6 3.556 1.627 0.182 0.435 0.800 0.600 CB 1.105 Using tripeptides from previous cycle as seeds Z: 15 11.250 1.760 0.904 0.569 0.857 0.357 CB 0.979 15 residues pruned to eliminate duplicates Z: 11 8.159 1.789 0.670 0.400 0.800 0.500 CB 1.200 10 residues pruned to eliminate duplicates Z: 6 6.961 1.781 0.411 0.471 1.000 1.000 CA 1.275 5 residues pruned to eliminate duplicates Z: 7 3.360 1.513 0.097 0.275 0.833 0.500 N 1.280 7 residues pruned to eliminate duplicates Z: 9 6.584 1.835 0.284 0.374 0.875 0.500 CB 1.293 9 residues pruned to eliminate duplicates Z: 9 5.916 1.865 0.563 0.288 0.750 0.500 CB 1.213 9 residues pruned to eliminate duplicates Z: 17 27.041 2.214 0.572 0.716 1.000 0.812 CA 1.597 17 residues pruned to eliminate duplicates Z: 14 18.626 2.194 0.353 0.738 1.000 0.692 CA 1.405 14 residues pruned to eliminate duplicates Z: 17 21.888 2.247 0.308 0.646 1.000 0.688 CA 1.625 17 residues pruned to eliminate duplicates Z: 18 19.725 2.214 0.440 0.637 0.882 0.706 CA 1.495 18 residues pruned to eliminate duplicates Z: 16 23.492 2.262 0.487 0.686 0.933 0.733 CA 1.630 16 residues pruned to eliminate duplicates Z: 19 23.105 2.099 0.485 0.641 1.000 0.611 CB 1.532 19 residues pruned to eliminate duplicates Z: 19 25.783 2.173 0.511 0.719 1.000 0.778 CB 1.518 19 residues pruned to eliminate duplicates Z: 19 28.378 2.202 0.755 0.656 0.944 0.722 CB 1.585 19 residues pruned to eliminate duplicates Z: 17 25.312 2.260 0.520 0.647 0.938 0.562 CA 1.713 17 residues pruned to eliminate duplicates Z: 18 27.378 2.202 0.695 0.686 0.941 0.647 CB 1.594 18 residues pruned to eliminate duplicates Z: 19 26.610 2.193 0.730 0.636 0.889 0.667 CA 1.638 19 residues pruned to eliminate duplicates Z: 18 28.884 2.173 0.731 0.751 0.941 0.765 CB 1.581 18 residues pruned to eliminate duplicates Z: 18 29.990 2.202 0.764 0.737 0.941 0.706 CB 1.608 18 residues pruned to eliminate duplicates Z: 14 27.713 2.207 0.893 0.858 0.923 0.692 CB 1.467 14 residues pruned to eliminate duplicates Z: 15 12.266 1.880 0.567 0.434 0.857 0.571 CB 1.390 11 residues pruned to eliminate duplicates Z: 6 5.140 1.481 0.711 0.366 1.000 0.600 CA 1.048 6 residues pruned to eliminate duplicates Z: 11 6.629 1.743 0.343 0.374 0.800 0.400 N 1.281 11 residues pruned to eliminate duplicates Z: 20 14.669 1.946 0.449 0.477 0.895 0.579 CB 1.366 20 residues pruned to eliminate duplicates Z: 20 17.107 1.912 0.702 0.449 0.895 0.684 CB 1.420 20 residues pruned to eliminate duplicates Z: 6 10.503 1.744 0.945 0.435 1.000 0.400 CA 1.481 6 residues pruned to eliminate duplicates Z: 20 13.976 1.912 0.536 0.407 0.895 0.526 CB 1.346 20 residues pruned to eliminate duplicates Z: 20 15.668 1.915 0.429 0.499 0.947 0.579 CB 1.387 20 residues pruned to eliminate duplicates Z: 6 4.269 1.618 0.459 0.402 1.000 0.600 CB 0.896 6 residues pruned to eliminate duplicates Z: 18 15.290 1.992 0.571 0.467 0.882 0.706 CB 1.389 19 residues pruned to eliminate duplicates Z: 11 26.998 2.076 0.951 0.767 1.000 0.600 CA 1.664 11 residues pruned to eliminate duplicates Z: 7 9.869 1.972 0.576 0.702 0.833 0.667 CB 1.295 7 residues pruned to eliminate duplicates Z: 13 15.752 1.886 0.544 0.699 0.917 0.667 CB 1.420 13 residues pruned to eliminate duplicates Z: 13 17.754 1.920 0.611 0.751 1.000 0.667 CB 1.325 13 residues pruned to eliminate duplicates Z: 13 15.424 1.941 0.588 0.690 0.833 0.500 CB 1.456 13 residues pruned to eliminate duplicates Z: 11 14.947 2.091 0.280 0.804 0.900 0.500 CB 1.505 11 residues pruned to eliminate duplicates Z: 14 16.970 1.925 0.687 0.679 0.923 0.385 CB 1.332 14 residues pruned to eliminate duplicates Z: 11 16.594 1.937 0.929 0.735 0.800 0.300 CB 1.421 11 residues pruned to eliminate duplicates Z: 13 16.318 1.959 0.669 0.760 0.917 0.500 CB 1.247 13 residues pruned to eliminate duplicates Z: 12 20.736 2.014 0.961 0.722 0.909 0.545 CB 1.425 12 residues pruned to eliminate duplicates Z: 6 7.311 1.696 0.480 0.537 1.000 0.400 CB 1.255 Z: 6 7.735 1.635 0.560 0.524 1.000 0.400 CB 1.324 6 residues pruned to eliminate duplicates Z: 6 7.109 1.688 0.172 0.690 1.000 0.600 CB 1.350 6 residues pruned to eliminate duplicates Z: 22 18.511 1.820 0.543 0.558 0.952 0.524 CB 1.427 22 residues pruned to eliminate duplicates Z: 20 21.863 1.973 0.621 0.630 0.895 0.632 CA 1.551 20 residues pruned to eliminate duplicates Z: 20 25.130 1.949 0.786 0.685 1.000 0.737 CB 1.397 20 residues pruned to eliminate duplicates Z: 30 18.564 1.765 0.628 0.461 0.931 0.586 CB 1.340 15 residues pruned to eliminate duplicates Z: 13 27.958 2.171 0.551 0.924 1.000 0.667 CB 1.683 13 residues pruned to eliminate duplicates Z: 16 26.578 2.007 0.730 0.729 1.000 0.733 CB 1.607 16 residues pruned to eliminate duplicates Z: 20 20.961 1.907 0.709 0.665 0.947 0.526 CB 1.337 20 residues pruned to eliminate duplicates Z: 19 22.952 1.969 0.719 0.676 0.944 0.667 CB 1.439 19 residues pruned to eliminate duplicates Z: 19 21.410 1.930 0.657 0.659 0.889 0.556 CB 1.532 19 residues pruned to eliminate duplicates Z: 20 23.149 1.927 0.717 0.651 0.947 0.474 CB 1.473 20 residues pruned to eliminate duplicates Z: 24 21.886 1.810 0.729 0.606 0.957 0.522 CB 1.378 34 residues pruned to eliminate duplicates Z: 6 3.170 1.341 0.513 0.434 1.000 1.000 N 0.748 6 residues pruned to eliminate duplicates Z: 13 6.825 1.766 0.199 0.559 0.917 0.667 CB 0.958 10 residues pruned to eliminate duplicates Z: 7 3.347 1.696 0.525 0.247 0.833 0.333 CB 0.849 7 residues pruned to eliminate duplicates Z: 7 13.376 2.242 0.397 0.542 1.000 0.667 CA 1.673 7 residues pruned to eliminate duplicates Z: 13 15.716 1.935 0.470 0.551 0.917 0.667 N 1.655 13 residues pruned to eliminate duplicates Z: 6 3.508 1.323 0.403 0.305 1.000 0.400 N 1.050 6 residues pruned to eliminate duplicates Z: 10 18.960 2.108 0.602 0.665 1.000 0.778 CA 1.607 10 residues pruned to eliminate duplicates Z: 42 27.887 2.002 0.418 0.553 0.902 0.659 CA 1.614 64 residues pruned to eliminate duplicates Z: 6 7.168 1.669 0.640 0.415 1.000 0.600 CB 1.280 6 residues pruned to eliminate duplicates Z: 19 19.733 2.122 0.241 0.655 0.944 0.833 CB 1.619 19 residues pruned to eliminate duplicates Z: 20 22.806 2.123 0.247 0.685 0.947 0.789 CA 1.760 20 residues pruned to eliminate duplicates Z: 20 20.601 2.114 0.247 0.648 0.895 0.789 CA 1.746 20 residues pruned to eliminate duplicates Z: 19 21.145 2.159 0.187 0.661 0.944 0.722 CB 1.774 19 residues pruned to eliminate duplicates Z: 20 19.972 2.029 0.250 0.617 0.947 0.684 N 1.707 19 residues pruned to eliminate duplicates Z: 11 18.942 2.165 0.269 0.774 1.000 0.800 CA 1.711 12 residues pruned to eliminate duplicates Z: 12 15.429 1.996 0.207 0.861 1.000 0.909 CA 1.418 11 residues pruned to eliminate duplicates Z: 13 19.149 1.965 0.426 0.839 1.000 0.750 CB 1.474 13 residues pruned to eliminate duplicates Z: 20 16.895 2.040 0.322 0.587 0.842 0.789 CA 1.570 20 residues pruned to eliminate duplicates Z: 22 18.078 2.009 0.289 0.582 0.857 0.714 CB 1.643 22 residues pruned to eliminate duplicates Z: 20 16.968 2.086 0.235 0.566 0.842 0.632 CB 1.684 20 residues pruned to eliminate duplicates Z: 21 21.542 2.051 0.353 0.625 0.950 0.700 CB 1.625 21 residues pruned to eliminate duplicates Z: 23 17.598 1.980 0.312 0.568 0.909 0.727 CB 1.487 23 residues pruned to eliminate duplicates Z: 20 25.539 2.051 0.497 0.607 1.000 0.789 CB 1.724 20 residues pruned to eliminate duplicates Z: 35 20.660 1.990 0.226 0.607 0.882 0.735 CB 1.487 36 residues pruned to eliminate duplicates Z: 12 18.642 1.990 0.524 0.799 0.909 0.818 CA 1.570 12 residues pruned to eliminate duplicates Z: 25 22.660 1.999 0.289 0.637 0.958 0.750 CB 1.648 25 residues pruned to eliminate duplicates Z: 17 9.372 1.838 0.208 0.591 0.938 0.750 CB 1.031 17 residues pruned to eliminate duplicates Z: 35 21.526 1.963 0.373 0.539 0.912 0.735 CB 1.446 35 residues pruned to eliminate duplicates Z: 54 28.886 2.058 0.437 0.597 0.906 0.566 CB 1.351 61 residues pruned to eliminate duplicates Z: 12 17.374 2.110 0.741 0.718 0.909 0.636 CB 1.288 12 residues pruned to eliminate duplicates Z: 17 11.901 1.860 0.556 0.606 0.875 0.750 CB 1.062 17 residues pruned to eliminate duplicates Z: 18 11.970 1.850 0.662 0.591 0.765 0.471 CB 1.132 18 residues pruned to eliminate duplicates Z: 17 11.943 1.898 0.639 0.603 0.812 0.375 CB 1.072 17 residues pruned to eliminate duplicates Z: 33 19.924 2.001 0.255 0.536 0.906 0.656 CB 1.494 33 residues pruned to eliminate duplicates Z: 33 22.228 1.969 0.460 0.568 0.875 0.656 CB 1.462 33 residues pruned to eliminate duplicates Z: 31 20.005 2.040 0.293 0.559 0.900 0.600 CA 1.453 31 residues pruned to eliminate duplicates Z: 15 11.800 1.898 0.588 0.618 0.929 0.643 CB 1.008 15 residues pruned to eliminate duplicates Z: 18 10.696 1.838 0.342 0.569 0.824 0.588 CB 1.194 18 residues pruned to eliminate duplicates Z: 20 15.493 1.822 0.633 0.607 0.947 0.632 CB 1.139 20 residues pruned to eliminate duplicates Z: 35 21.153 1.995 0.438 0.571 0.912 0.559 CB 1.295 35 residues pruned to eliminate duplicates Z: 18 10.361 1.893 0.351 0.608 0.882 0.588 CB 1.005 18 residues pruned to eliminate duplicates Z: 21 13.288 1.828 0.457 0.569 0.900 0.400 CB 1.159 21 residues pruned to eliminate duplicates Z: 43 38.801 2.108 0.653 0.679 0.952 0.595 CB 1.530 48 residues pruned to eliminate duplicates Z: 17 25.739 2.155 0.661 0.789 0.875 0.688 CB 1.594 17 residues pruned to eliminate duplicates Z: 32 23.118 1.928 0.597 0.588 0.935 0.710 CB 1.325 32 residues pruned to eliminate duplicates Z: 30 23.553 1.968 0.634 0.628 0.897 0.517 CB 1.345 30 residues pruned to eliminate duplicates Z: 30 20.707 1.945 0.624 0.627 0.862 0.586 CB 1.253 30 residues pruned to eliminate duplicates Z: 25 24.073 2.038 0.735 0.670 1.000 0.667 CB 1.188 25 residues pruned to eliminate duplicates Z: 24 20.260 2.029 0.666 0.586 0.826 0.609 CB 1.393 24 residues pruned to eliminate duplicates Z: 26 20.985 1.993 0.669 0.676 0.920 0.560 CB 1.166 26 residues pruned to eliminate duplicates Z: 29 26.348 1.977 0.816 0.663 0.929 0.571 CB 1.285 29 residues pruned to eliminate duplicates Z: 23 24.165 2.065 0.757 0.718 0.864 0.682 CB 1.350 23 residues pruned to eliminate duplicates Z: 50 31.397 2.040 0.657 0.594 0.837 0.694 CB 1.450 50 residues pruned to eliminate duplicates Z: 26 26.475 2.075 0.609 0.728 0.920 0.800 CB 1.403 26 residues pruned to eliminate duplicates Z: 29 21.424 1.964 0.605 0.633 0.893 0.714 CB 1.269 29 residues pruned to eliminate duplicates Z: 24 19.541 2.007 0.592 0.631 0.913 0.565 CB 1.234 24 residues pruned to eliminate duplicates Z: 47 41.237 2.114 0.737 0.643 0.957 0.652 CB 1.514 47 residues pruned to eliminate duplicates Z: 49 34.947 2.030 0.652 0.666 0.938 0.646 CB 1.376 49 residues pruned to eliminate duplicates Z: 32 24.069 1.975 0.621 0.632 0.935 0.645 CB 1.275 32 residues pruned to eliminate duplicates Z: 33 23.960 1.990 0.686 0.612 0.938 0.375 CB 1.211 33 residues pruned to eliminate duplicates Z: 37 28.277 2.131 0.573 0.580 0.917 0.667 CB 1.421 37 residues pruned to eliminate duplicates Z: 48 34.706 2.015 0.676 0.634 0.915 0.596 CB 1.445 48 residues pruned to eliminate duplicates Z: 44 31.167 2.084 0.507 0.636 0.907 0.605 CB 1.469 44 residues pruned to eliminate duplicates Z: 22 26.889 2.197 0.719 0.677 0.810 0.619 CB 1.630 22 residues pruned to eliminate duplicates Z: 23 27.421 2.182 0.657 0.632 0.864 0.636 CB 1.654 23 residues pruned to eliminate duplicates Z: 26 22.806 2.039 0.541 0.537 0.920 0.680 CB 1.522 26 residues pruned to eliminate duplicates Z: 23 27.098 2.168 0.628 0.615 0.909 0.636 CB 1.615 23 residues pruned to eliminate duplicates Z: 23 27.286 2.190 0.597 0.671 0.864 0.818 CB 1.645 23 residues pruned to eliminate duplicates Z: 24 25.432 2.111 0.597 0.640 0.870 0.696 CB 1.586 24 residues pruned to eliminate duplicates Z: 29 19.087 1.990 0.532 0.484 0.857 0.571 CB 1.402 29 residues pruned to eliminate duplicates Z: 24 20.242 2.045 0.492 0.545 0.870 0.522 CB 1.522 24 residues pruned to eliminate duplicates Z: 25 25.566 2.089 0.720 0.582 0.875 0.583 CB 1.534 25 residues pruned to eliminate duplicates Z: 26 23.738 2.110 0.586 0.519 0.880 0.600 CB 1.582 26 residues pruned to eliminate duplicates Z: 21 31.161 2.234 0.666 0.667 0.950 0.700 CB 1.689 21 residues pruned to eliminate duplicates Z: 23 28.386 2.152 0.672 0.646 0.909 0.727 CB 1.614 23 residues pruned to eliminate duplicates Z: 22 30.437 2.236 0.614 0.673 0.952 0.762 CB 1.648 22 residues pruned to eliminate duplicates Z: 22 27.218 2.209 0.639 0.595 0.952 0.714 CB 1.573 22 residues pruned to eliminate duplicates Z: 21 26.840 2.236 0.627 0.612 0.950 0.600 CB 1.561 21 residues pruned to eliminate duplicates Z: 44 30.079 2.078 0.540 0.656 0.930 0.605 CB 1.334 44 residues pruned to eliminate duplicates Z: 23 28.187 2.167 0.621 0.633 0.909 0.682 CB 1.661 23 residues pruned to eliminate duplicates Z: 9 15.999 2.018 0.654 0.634 1.000 0.750 N 1.495 9 residues pruned to eliminate duplicates Z: 15 14.258 1.901 0.421 0.552 0.929 0.786 CB 1.445 15 residues pruned to eliminate duplicates Z: 10 12.315 1.865 0.596 0.562 0.889 0.778 N 1.461 10 residues pruned to eliminate duplicates Z: 10 10.161 1.918 0.541 0.546 0.778 0.667 N 1.408 10 residues pruned to eliminate duplicates Z: 9 12.396 2.070 0.589 0.605 0.750 0.500 N 1.607 9 residues pruned to eliminate duplicates Z: 9 15.174 1.998 0.760 0.640 0.875 0.750 N 1.530 9 residues pruned to eliminate duplicates Z: 15 17.001 2.001 0.535 0.625 0.929 0.714 CA 1.415 15 residues pruned to eliminate duplicates Z: 12 17.285 2.031 0.805 0.626 1.000 0.727 CB 1.262 12 residues pruned to eliminate duplicates Z: 31 27.630 2.019 0.585 0.525 1.000 0.633 CA 1.537 36 residues pruned to eliminate duplicates Z: 11 16.028 2.007 0.807 0.750 0.900 0.800 CB 1.243 11 residues pruned to eliminate duplicates Z: 13 19.099 2.127 0.740 0.645 0.917 0.667 CB 1.420 13 residues pruned to eliminate duplicates Z: 13 24.544 2.120 0.866 0.667 1.000 0.667 CA 1.535 13 residues pruned to eliminate duplicates Z: 13 20.818 2.116 0.937 0.617 0.917 0.500 CB 1.432 13 residues pruned to eliminate duplicates Z: 13 18.648 2.097 0.934 0.581 0.917 0.417 CB 1.340 13 residues pruned to eliminate duplicates Z: 15 20.181 2.024 0.754 0.612 0.929 0.500 CA 1.472 15 residues pruned to eliminate duplicates Z: 14 17.988 2.043 0.980 0.527 0.846 0.462 CA 1.419 14 residues pruned to eliminate duplicates Z: 13 24.167 2.162 0.799 0.636 1.000 0.500 CA 1.579 13 residues pruned to eliminate duplicates Z: 12 26.653 2.219 0.953 0.628 1.000 0.727 CB 1.643 12 residues pruned to eliminate duplicates Z: 16 14.779 1.979 0.788 0.501 0.933 0.533 CB 1.155 16 residues pruned to eliminate duplicates Z: 14 25.569 2.159 0.760 0.652 1.000 0.538 CB 1.620 27 residues pruned to eliminate duplicates Z: 9 20.721 2.180 0.486 0.899 1.000 0.625 CA 1.616 10 residues pruned to eliminate duplicates Z: 9 15.416 2.115 0.325 0.868 0.875 0.875 CA 1.624 9 residues pruned to eliminate duplicates Z: 10 14.531 2.127 0.395 0.671 0.889 0.556 CA 1.568 10 residues pruned to eliminate duplicates Z: 11 11.576 2.075 0.521 0.416 0.900 0.400 CA 1.407 11 residues pruned to eliminate duplicates Z: 12 10.231 1.977 0.477 0.465 0.818 0.545 CA 1.338 12 residues pruned to eliminate duplicates Z: 9 11.302 2.132 0.536 0.509 0.875 0.500 CA 1.382 9 residues pruned to eliminate duplicates Z: 12 6.129 1.950 0.197 0.440 0.727 0.455 CA 1.158 12 residues pruned to eliminate duplicates Z: 17 10.416 1.919 0.242 0.429 0.875 0.562 CA 1.344 17 residues pruned to eliminate duplicates Z: 14 9.351 2.039 0.111 0.498 0.846 0.538 CA 1.357 14 residues pruned to eliminate duplicates Z: 16 8.532 1.922 0.303 0.399 0.733 0.600 CB 1.334 16 residues pruned to eliminate duplicates Z: 15 8.330 1.899 0.230 0.388 0.786 0.571 CA 1.366 15 residues pruned to eliminate duplicates Z: 24 18.455 1.939 0.404 0.482 1.000 0.565 CB 1.439 25 residues pruned to eliminate duplicates Z: 13 13.308 1.980 0.617 0.570 1.000 0.750 CB 1.121 13 residues pruned to eliminate duplicates Z: 28 24.336 2.056 0.516 0.532 0.963 0.667 CB 1.512 28 residues pruned to eliminate duplicates Z: 9 14.579 1.948 0.327 0.773 1.000 0.875 N 1.566 9 residues pruned to eliminate duplicates Z: 25 12.411 1.800 0.574 0.459 0.792 0.542 CB 1.178 25 residues pruned to eliminate duplicates Z: 11 13.640 1.966 0.703 0.501 1.000 0.400 CB 1.287 11 residues pruned to eliminate duplicates Z: 21 16.267 1.874 0.588 0.541 0.900 0.650 CB 1.304 21 residues pruned to eliminate duplicates Z: 20 11.015 1.870 0.311 0.445 0.947 0.421 CB 1.151 20 residues pruned to eliminate duplicates Z: 15 19.031 2.007 0.796 0.530 0.929 0.571 CB 1.475 15 residues pruned to eliminate duplicates Z: 25 14.262 1.782 0.481 0.501 0.917 0.542 CB 1.203 25 residues pruned to eliminate duplicates Z: 21 14.081 1.864 0.463 0.503 0.900 0.650 CB 1.279 21 residues pruned to eliminate duplicates Z: 17 17.292 2.005 0.635 0.506 0.938 0.500 CB 1.399 17 residues pruned to eliminate duplicates Z: 17 17.488 1.925 0.602 0.480 0.938 0.500 CB 1.542 17 residues pruned to eliminate duplicates Z: 19 18.198 1.976 0.657 0.565 1.000 0.722 CB 1.230 19 residues pruned to eliminate duplicates Z: 28 9.089 1.794 0.205 0.390 0.741 0.444 CB 1.227 27 residues pruned to eliminate duplicates 6 1.994 1.304 0.087 0.360 0.800 0.400 CA 0.914 ? Z: 7 16.918 2.172 0.998 0.652 1.000 0.667 CA 1.381 7 residues pruned to eliminate duplicates Z: 12 18.346 2.016 0.583 0.632 1.000 0.455 CA 1.530 11 residues pruned to eliminate duplicates Z: 10 18.334 2.085 0.593 0.862 0.889 0.667 CA 1.520 10 residues pruned to eliminate duplicates Z: 28 11.259 1.660 0.457 0.487 0.778 0.481 CB 1.167 24 residues pruned to eliminate duplicates Z: 11 16.033 2.009 0.580 0.701 0.900 0.600 CA 1.477 11 residues pruned to eliminate duplicates Z: 15 13.076 1.852 0.711 0.477 0.857 0.643 CA 1.317 15 residues pruned to eliminate duplicates Z: 10 20.245 2.177 0.764 0.689 1.000 0.333 CA 1.479 10 residues pruned to eliminate duplicates Z: 14 14.599 1.954 0.783 0.529 0.923 0.615 CB 1.224 12 residues pruned to eliminate duplicates Z: 11 16.732 1.941 0.815 0.814 0.900 0.600 CA 1.271 11 residues pruned to eliminate duplicates Z: 18 12.162 1.747 0.785 0.452 0.882 0.235 CA 1.126 18 residues pruned to eliminate duplicates Z: 16 15.311 1.917 0.675 0.558 0.867 0.600 CA 1.342 16 residues pruned to eliminate duplicates 290 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 11 D: 8 E: 14 F: 13 G: 11 H: 6 I: 19 J: 12 K: 95 L: 31 M: 29 N: 24 CC for partial structure against native data = 25.13 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.472, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.536, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.604, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.599, Connect. = 0.738 for dens.mod. cycle 4 = 0.300, Contrast = 0.599, Connect. = 0.742 for dens.mod. cycle 5 = 0.300, Contrast = 0.598, 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. = 0.749 for dens.mod. cycle 8 = 0.300, Contrast = 0.595, Connect. = 0.751 for dens.mod. cycle 9 = 0.300, Contrast = 0.594, Connect. = 0.752 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2418 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 492 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 30.267 2.261 0.828 0.935 1.000 0.786 CB 1.364 B: 16 25.203 2.210 0.716 0.895 0.933 0.733 CB 1.318 16 residues pruned to eliminate duplicates C: 18 21.699 2.117 0.723 0.833 0.824 0.706 CB 1.315 18 residues pruned to eliminate duplicates D: 16 29.264 2.278 0.635 0.914 0.933 0.600 CB 1.538 16 residues pruned to eliminate duplicates E: 13 19.226 2.029 0.415 0.869 1.000 0.667 CB 1.412 F: 8 17.709 2.127 0.768 0.752 0.857 0.714 CB 1.659 G: 14 15.259 1.903 0.698 0.829 0.846 0.692 CB 1.165 14 residues pruned to eliminate duplicates H: 16 19.791 1.888 0.611 0.819 1.000 0.733 CB 1.273 I: 14 29.674 2.088 0.729 0.900 1.000 0.769 CB 1.629 J: 13 26.787 2.174 0.593 0.933 1.000 0.917 CA 1.559 K: 11 21.409 2.251 0.550 0.895 0.900 0.800 CB 1.546 11 residues pruned to eliminate duplicates L: 11 15.184 1.911 0.557 0.819 1.000 0.700 CA 1.223 M: 15 28.971 2.208 0.685 0.901 0.929 0.857 CA 1.599 15 residues pruned to eliminate duplicates N: 9 18.631 2.121 0.332 0.900 1.000 0.750 CA 1.665 O: 12 13.830 1.911 0.229 0.862 0.909 0.909 CA 1.434 P: 11 10.839 1.935 0.320 0.803 0.800 0.600 CB 1.288 11 residues pruned to eliminate duplicates Q: 9 10.032 1.830 0.652 0.553 0.875 0.500 CB 1.274 R: 11 17.939 2.160 0.408 0.913 1.000 0.900 CA 1.321 S: 12 22.040 2.186 0.341 0.875 1.000 0.909 CB 1.648 12 residues pruned to eliminate duplicates T: 21 14.599 1.954 0.282 0.573 0.750 0.650 CB 1.620 12 residues pruned to eliminate duplicates U: 7 6.011 1.824 0.736 0.473 0.667 0.667 N 1.195 7 residues pruned to eliminate duplicates V: 23 17.247 2.001 0.396 0.567 0.818 0.727 CB 1.508 20 residues pruned to eliminate duplicates W: 21 14.173 1.811 0.486 0.464 0.950 0.550 CB 1.286 X: 6 7.804 1.970 0.343 0.624 0.800 0.800 N 1.467 Y: 10 18.445 2.328 0.657 0.749 0.889 0.778 CB 1.436 10 residues pruned to eliminate duplicates Z: 19 22.765 2.061 0.490 0.692 0.944 0.611 CB 1.553 14 residues pruned to eliminate duplicates Z: 10 18.014 2.022 0.417 0.878 1.000 0.889 CA 1.521 9 residues pruned to eliminate duplicates Z: 12 17.262 1.872 0.556 0.837 0.909 0.909 N 1.470 12 residues pruned to eliminate duplicates Z: 20 27.715 2.172 0.608 0.658 0.947 0.789 CB 1.659 13 residues pruned to eliminate duplicates Z: 14 10.577 1.730 0.553 0.380 0.923 0.538 N 1.344 9 residues pruned to eliminate duplicates Z: 11 19.903 2.138 0.521 0.880 1.000 0.900 CB 1.402 11 residues pruned to eliminate duplicates Z: 8 18.481 2.148 0.533 0.834 1.000 1.000 CB 1.591 8 residues pruned to eliminate duplicates Z: 10 18.932 2.175 0.748 0.822 1.000 0.667 CB 1.256 11 residues pruned to eliminate duplicates Z: 15 23.055 1.943 0.651 0.852 0.857 0.500 N 1.658 15 residues pruned to eliminate duplicates Z: 13 26.156 2.128 0.796 0.896 0.917 0.333 CB 1.544 14 residues pruned to eliminate duplicates Z: 7 4.638 1.914 0.350 0.249 0.667 0.500 O 1.466 Z: 7 10.455 2.057 0.310 0.602 0.833 0.833 O 1.724 Z: 8 12.273 1.944 0.619 0.707 0.857 0.714 CB 1.426 9 residues pruned to eliminate duplicates Z: 9 16.941 2.101 0.665 0.720 0.875 0.625 CB 1.603 Z: 14 28.197 2.107 0.640 0.888 1.000 0.846 CA 1.630 13 residues pruned to eliminate duplicates Z: 21 27.255 2.166 0.565 0.719 0.900 0.800 CB 1.640 22 residues pruned to eliminate duplicates Z: 13 23.532 2.078 0.774 0.907 1.000 0.667 CB 1.310 13 residues pruned to eliminate duplicates Z: 11 13.786 1.880 0.185 0.892 1.000 0.800 CA 1.407 11 residues pruned to eliminate duplicates Z: 13 24.202 2.184 0.460 0.936 1.000 0.917 CA 1.526 13 residues pruned to eliminate duplicates Z: 13 20.816 2.000 0.767 0.827 0.917 0.417 CB 1.398 13 residues pruned to eliminate duplicates Z: 15 6.682 1.828 0.307 0.414 0.714 0.429 CB 1.145 11 residues pruned to eliminate duplicates Z: 12 28.043 2.160 0.809 0.916 1.000 0.545 CB 1.528 13 residues pruned to eliminate duplicates Z: 15 26.361 1.998 0.612 0.880 1.000 0.714 CB 1.586 15 residues pruned to eliminate duplicates Z: 12 20.708 2.223 0.281 0.906 1.000 0.909 CA 1.559 12 residues pruned to eliminate duplicates Z: 14 21.417 2.047 0.504 0.898 1.000 0.846 CB 1.380 14 residues pruned to eliminate duplicates Z: 14 22.049 2.018 0.814 0.863 0.923 0.538 CB 1.328 14 residues pruned to eliminate duplicates Z: 11 14.332 1.948 0.210 0.832 1.000 0.900 CA 1.444 11 residues pruned to eliminate duplicates Z: 11 17.679 2.213 0.551 0.634 0.900 0.800 CA 1.596 11 residues pruned to eliminate duplicates Z: 22 24.773 2.072 0.628 0.674 0.905 0.667 CB 1.508 22 residues pruned to eliminate duplicates Z: 13 27.104 2.157 0.679 0.918 1.000 0.750 CA 1.524 12 residues pruned to eliminate duplicates Z: 18 25.081 2.065 0.594 0.890 1.000 0.765 CB 1.330 16 residues pruned to eliminate duplicates Z: 12 21.180 2.187 0.590 0.900 0.909 0.909 CA 1.443 12 residues pruned to eliminate duplicates Z: 14 33.737 2.075 0.922 0.885 1.000 0.615 N 1.694 14 residues pruned to eliminate duplicates Z: 12 16.720 1.919 0.659 0.895 1.000 0.818 CA 1.135 12 residues pruned to eliminate duplicates Z: 9 12.624 1.837 0.612 0.644 0.875 0.625 CB 1.507 Z: 12 20.797 2.155 0.604 0.877 0.818 0.727 CB 1.610 11 residues pruned to eliminate duplicates Z: 6 3.780 1.536 0.189 0.619 1.000 0.600 CA 0.827 Z: 15 16.577 1.961 0.690 0.800 0.929 0.714 CB 1.108 15 residues pruned to eliminate duplicates Z: 16 10.788 1.797 0.300 0.439 0.867 0.467 CB 1.465 9 residues pruned to eliminate duplicates Z: 9 12.125 2.029 0.419 0.454 1.000 0.875 N 1.561 Z: 13 22.945 2.168 0.473 0.911 1.000 0.833 CA 1.469 13 residues pruned to eliminate duplicates Z: 11 16.303 2.032 0.237 0.843 1.000 0.900 CB 1.528 11 residues pruned to eliminate duplicates Z: 21 23.359 2.064 0.485 0.679 0.950 0.850 CB 1.521 21 residues pruned to eliminate duplicates Z: 15 29.819 1.965 0.807 0.913 1.000 0.571 CB 1.588 15 residues pruned to eliminate duplicates Z: 8 7.584 1.817 0.095 0.602 0.857 0.714 CB 1.526 8 residues pruned to eliminate duplicates Z: 20 16.287 1.936 0.643 0.519 0.842 0.684 CB 1.369 9 residues pruned to eliminate duplicates Z: 11 17.176 1.956 0.377 0.862 1.000 0.900 CA 1.481 Z: 6 4.208 1.626 0.295 0.372 0.800 0.600 O 1.280 Z: 10 19.642 2.261 0.507 0.912 1.000 0.889 CA 1.361 11 residues pruned to eliminate duplicates Z: 11 18.208 2.125 0.440 0.874 0.900 0.700 CA 1.522 11 residues pruned to eliminate duplicates Z: 10 19.354 2.228 0.614 0.843 0.889 0.667 CA 1.503 10 residues pruned to eliminate duplicates Z: 21 18.165 2.027 0.482 0.663 0.850 0.550 CB 1.367 20 residues pruned to eliminate duplicates Z: 12 28.027 2.223 0.664 0.915 1.000 0.818 CB 1.615 12 residues pruned to eliminate duplicates Z: 11 15.166 1.979 0.204 0.832 1.000 0.700 CB 1.511 11 residues pruned to eliminate duplicates Z: 8 8.550 1.653 0.600 0.515 1.000 0.714 CB 1.204 Z: 10 22.158 2.231 0.575 0.862 1.000 0.778 CB 1.544 10 residues pruned to eliminate duplicates Z: 11 12.057 1.936 0.517 0.695 0.800 0.500 CB 1.357 11 residues pruned to eliminate duplicates Z: 62 33.798 2.045 0.495 0.603 0.902 0.541 CB 1.423 48 residues pruned to eliminate duplicates Z: 10 7.897 1.896 0.161 0.365 0.889 0.444 N 1.555 10 residues pruned to eliminate duplicates Z: 9 9.693 2.030 0.141 0.847 0.875 0.750 CA 1.256 9 residues pruned to eliminate duplicates Z: 11 18.612 2.042 0.443 0.828 1.000 0.800 CB 1.505 11 residues pruned to eliminate duplicates Z: 13 21.600 2.115 0.497 0.892 0.917 0.917 CA 1.543 13 residues pruned to eliminate duplicates Z: 23 20.054 2.004 0.622 0.506 1.000 0.682 CA 1.308 21 residues pruned to eliminate duplicates Z: 21 19.621 1.949 0.544 0.601 0.900 0.650 CB 1.471 21 residues pruned to eliminate duplicates Z: 8 4.460 1.694 0.240 0.484 0.714 0.571 N 1.142 7 residues pruned to eliminate duplicates Z: 10 14.853 2.064 0.503 0.767 0.889 0.222 CB 1.418 10 residues pruned to eliminate duplicates Z: 13 23.644 2.135 0.573 0.907 0.917 0.750 CA 1.576 13 residues pruned to eliminate duplicates Z: 12 9.246 1.884 0.276 0.357 0.909 0.455 CB 1.488 12 residues pruned to eliminate duplicates Z: 21 19.144 1.986 0.379 0.551 0.850 0.600 CA 1.750 21 residues pruned to eliminate duplicates Z: 17 26.335 2.141 0.795 0.898 0.938 0.812 CB 1.307 17 residues pruned to eliminate duplicates Z: 8 9.976 2.195 -0.088 0.882 1.000 0.857 CA 1.363 8 residues pruned to eliminate duplicates Z: 8 9.793 1.814 0.415 0.516 1.000 0.571 CB 1.419 Z: 7 5.722 1.742 0.629 0.546 0.833 0.500 CB 0.944 Z: 11 17.579 1.954 0.676 0.838 1.000 0.700 CB 1.269 11 residues pruned to eliminate duplicates Z: 9 3.591 1.646 0.314 0.544 0.750 0.625 CB 0.750 9 residues pruned to eliminate duplicates Z: 12 16.631 2.012 0.552 0.788 1.000 0.818 CA 1.247 12 residues pruned to eliminate duplicates Z: 19 28.069 2.207 0.543 0.752 0.889 0.778 CA 1.746 20 residues pruned to eliminate duplicates Z: 7 7.072 1.910 0.178 0.422 1.000 0.667 CB 1.391 7 residues pruned to eliminate duplicates Z: 10 5.904 1.792 0.148 0.554 0.778 0.556 CB 1.167 10 residues pruned to eliminate duplicates Z: 15 31.196 2.271 0.874 0.900 0.929 0.357 CB 1.507 15 residues pruned to eliminate duplicates Z: 10 23.382 1.926 0.977 0.870 1.000 0.444 CA 1.494 10 residues pruned to eliminate duplicates Z: 10 23.442 2.109 1.046 0.927 1.000 1.000 CA 1.269 10 residues pruned to eliminate duplicates Z: 9 8.684 1.866 0.485 0.502 0.750 0.500 CB 1.474 8 residues pruned to eliminate duplicates Z: 29 18.133 1.982 0.415 0.456 0.893 0.571 CA 1.431 18 residues pruned to eliminate duplicates Z: 15 32.574 2.329 0.845 0.899 0.929 0.571 CB 1.560 15 residues pruned to eliminate duplicates Z: 7 2.917 1.404 0.058 0.410 0.833 0.500 O 1.057 6 1.097 1.396 0.178 0.298 0.800 0.600 CB 0.467 ? Z: 9 12.419 2.132 0.138 0.873 1.000 0.750 CB 1.317 9 residues pruned to eliminate duplicates Z: 7 11.418 2.076 0.568 0.684 0.833 0.833 CA 1.451 6 residues pruned to eliminate duplicates Z: 13 22.581 2.139 0.362 0.888 1.000 0.917 CB 1.612 13 residues pruned to eliminate duplicates Z: 11 20.796 2.058 0.640 0.770 1.000 0.500 CB 1.534 11 residues pruned to eliminate duplicates Z: 10 19.328 2.257 0.553 0.902 1.000 1.000 CA 1.310 10 residues pruned to eliminate duplicates Z: 11 18.681 2.025 0.357 0.818 1.000 0.600 CB 1.632 11 residues pruned to eliminate duplicates Z: 8 6.701 1.724 0.334 0.473 0.857 0.571 CB 1.321 8 residues pruned to eliminate duplicates Z: 33 23.702 2.057 0.349 0.579 0.938 0.719 CB 1.492 33 residues pruned to eliminate duplicates Z: 11 19.401 1.865 0.868 0.838 1.000 0.800 CB 1.317 11 residues pruned to eliminate duplicates Z: 8 9.997 1.915 0.483 0.484 0.857 0.571 CB 1.578 7 residues pruned to eliminate duplicates Z: 10 12.563 2.011 0.318 0.860 0.778 0.778 CB 1.493 10 residues pruned to eliminate duplicates Z: 8 3.813 1.430 0.590 0.393 0.714 0.571 CB 0.993 Z: 15 13.645 1.899 0.571 0.393 0.929 0.571 CB 1.473 11 residues pruned to eliminate duplicates Z: 34 21.699 1.992 0.468 0.507 0.939 0.576 CB 1.366 34 residues pruned to eliminate duplicates Z: 10 17.050 2.262 0.541 0.898 1.000 0.889 CA 1.166 10 residues pruned to eliminate duplicates Z: 10 4.979 1.618 0.726 0.267 0.667 0.222 CB 1.162 Z: 9 7.688 1.860 0.146 0.369 1.000 0.500 CB 1.469 9 residues pruned to eliminate duplicates Z: 10 3.988 1.511 0.030 0.433 0.889 0.778 N 1.030 10 residues pruned to eliminate duplicates Z: 16 29.382 2.194 0.743 0.871 1.000 0.867 CB 1.447 16 residues pruned to eliminate duplicates Z: 11 19.144 2.036 0.562 0.771 1.000 0.500 CB 1.496 11 residues pruned to eliminate duplicates Z: 18 31.156 2.137 0.690 0.759 1.000 0.824 CA 1.662 13 residues pruned to eliminate duplicates Z: 20 15.225 2.007 0.276 0.437 1.000 0.789 CB 1.456 21 residues pruned to eliminate duplicates Z: 8 12.474 1.869 0.426 0.707 1.000 0.714 CA 1.466 8 residues pruned to eliminate duplicates Z: 11 16.079 1.758 0.582 0.861 1.000 0.800 CB 1.344 11 residues pruned to eliminate duplicates Z: 13 16.223 1.991 0.382 0.849 1.000 0.667 CA 1.262 13 residues pruned to eliminate duplicates Z: 8 16.392 1.981 0.619 0.867 1.000 0.857 CB 1.413 8 residues pruned to eliminate duplicates Z: 12 12.829 2.009 0.816 0.709 0.727 0.455 CB 1.206 11 residues pruned to eliminate duplicates Z: 6 2.319 1.887 -0.093 0.399 0.800 0.600 CB 0.842 Z: 16 15.266 1.968 0.476 0.479 1.000 0.667 CB 1.386 17 residues pruned to eliminate duplicates Z: 16 32.067 2.229 0.659 0.916 1.000 0.800 CB 1.582 16 residues pruned to eliminate duplicates Z: 9 5.567 1.737 0.632 0.334 0.750 0.375 CB 1.110 Z: 21 8.598 1.762 0.168 0.362 0.900 0.550 CA 1.204 12 residues pruned to eliminate duplicates Z: 6 3.695 1.802 0.188 0.638 0.800 0.800 CB 0.848 Z: 8 18.836 1.985 0.807 0.741 1.000 0.857 N 1.600 8 residues pruned to eliminate duplicates Z: 9 12.405 1.893 0.803 0.781 0.875 0.625 CB 1.146 9 residues pruned to eliminate duplicates Z: 18 27.978 2.129 0.593 0.781 0.941 0.824 CB 1.659 18 residues pruned to eliminate duplicates Z: 10 11.088 2.031 0.275 0.755 0.778 0.556 CB 1.463 10 residues pruned to eliminate duplicates Z: 16 15.070 2.085 0.328 0.466 0.933 0.667 CB 1.558 16 residues pruned to eliminate duplicates Z: 8 4.205 1.597 0.566 0.469 0.714 0.714 CB 0.918 Z: 25 12.831 1.873 0.465 0.547 0.792 0.625 CB 1.151 25 residues pruned to eliminate duplicates Z: 11 23.444 2.003 0.725 0.857 1.000 0.700 CB 1.581 11 residues pruned to eliminate duplicates Z: 6 6.546 1.789 0.116 0.790 1.000 1.000 N 1.136 Z: 7 2.044 1.604 0.561 0.397 0.667 0.500 CB 0.557 Z: 11 7.176 1.804 0.245 0.663 0.900 0.600 CB 0.966 Z: 9 13.681 2.109 0.401 0.801 0.875 0.500 CB 1.437 9 residues pruned to eliminate duplicates Z: 7 7.143 1.880 0.503 0.488 0.833 0.667 N 1.254 Z: 6 5.151 1.567 0.031 0.610 1.000 0.600 N 1.284 Z: 6 4.960 1.616 0.029 0.491 1.000 0.400 CB 1.346 6 residues pruned to eliminate duplicates Z: 14 19.398 1.993 0.251 0.879 1.000 0.846 CA 1.564 14 residues pruned to eliminate duplicates Z: 11 24.598 2.344 0.745 0.682 1.000 0.800 CB 1.608 10 residues pruned to eliminate duplicates Z: 11 19.827 2.057 0.506 0.777 1.000 0.600 CB 1.585 11 residues pruned to eliminate duplicates Z: 15 27.525 2.242 0.672 0.913 0.929 0.786 CB 1.496 15 residues pruned to eliminate duplicates Z: 10 19.974 2.233 0.768 0.863 1.000 0.889 CA 1.237 10 residues pruned to eliminate duplicates Z: 6 6.186 1.724 0.532 0.605 1.000 0.800 CB 0.948 6 residues pruned to eliminate duplicates Z: 11 13.992 1.966 0.354 0.784 1.000 0.700 CA 1.294 11 residues pruned to eliminate duplicates Z: 10 19.804 1.855 1.083 0.819 1.000 0.778 CB 1.295 10 residues pruned to eliminate duplicates Z: 18 13.991 1.863 0.560 0.519 0.882 0.588 CB 1.299 17 residues pruned to eliminate duplicates Z: 16 19.892 1.923 0.509 0.753 1.000 0.733 CB 1.413 16 residues pruned to eliminate duplicates Z: 11 25.071 2.075 1.008 0.825 1.000 0.600 CB 1.435 12 residues pruned to eliminate duplicates Z: 15 12.092 1.810 0.399 0.445 0.929 0.571 CB 1.454 15 residues pruned to eliminate duplicates Z: 10 11.817 1.912 0.318 0.499 1.000 0.778 N 1.565 10 residues pruned to eliminate duplicates Z: 6 2.343 1.313 0.454 0.471 0.800 0.600 N 0.707 Z: 7 5.357 1.347 0.615 0.765 0.833 0.500 O 0.954 Z: 7 4.835 1.800 0.241 0.756 0.833 0.667 CB 0.844 Z: 6 7.318 1.779 0.346 0.722 0.800 0.800 N 1.399 Z: 10 4.481 1.674 0.033 0.496 0.889 0.667 CB 0.975 10 residues pruned to eliminate duplicates Z: 10 19.192 2.163 0.549 0.886 1.000 0.667 CB 1.378 10 residues pruned to eliminate duplicates Z: 17 25.603 2.140 0.545 0.879 1.000 0.812 CB 1.404 17 residues pruned to eliminate duplicates Z: 9 2.665 1.654 0.137 0.321 0.875 0.375 CB 0.698 Z: 17 9.447 1.686 0.449 0.486 0.938 0.562 CB 1.045 26 residues pruned to eliminate duplicates 6 1.844 1.400 0.480 0.132 0.800 0.600 N 0.787 ? Z: 8 3.387 1.442 0.649 0.234 0.714 0.286 CB 1.026 Z: 7 4.244 1.454 0.389 0.408 0.833 0.333 CB 1.133 Z: 11 7.315 1.860 0.225 0.400 0.900 0.400 CB 1.253 13 residues pruned to eliminate duplicates Z: 6 2.491 1.303 0.297 0.266 1.000 0.600 N 0.861 Z: 7 6.929 1.648 0.269 0.653 0.833 0.833 CB 1.407 Z: 14 8.607 1.623 0.481 0.444 0.846 0.538 N 1.243 14 residues pruned to eliminate duplicates Z: 10 7.090 1.792 0.282 0.547 0.889 0.667 CB 1.106 10 residues pruned to eliminate duplicates Z: 14 22.487 2.011 0.562 0.884 0.923 0.769 N 1.555 14 residues pruned to eliminate duplicates Z: 7 2.761 1.526 0.485 0.360 0.667 0.500 CB 0.868 Z: 10 8.644 1.675 0.393 0.641 1.000 0.667 N 1.082 10 residues pruned to eliminate duplicates Z: 13 22.811 2.248 0.803 0.625 0.917 0.667 CB 1.576 11 residues pruned to eliminate duplicates Z: 14 22.576 2.040 0.767 0.887 0.846 0.769 CB 1.480 14 residues pruned to eliminate duplicates Z: 10 2.738 1.370 0.611 0.374 0.667 0.444 CB 0.709 Z: 7 4.164 1.732 0.246 0.610 0.833 0.667 CB 0.851 Z: 6 3.984 1.205 0.883 0.444 1.000 0.400 CB 0.832 Z: 10 16.983 2.029 0.749 0.859 0.889 0.667 CA 1.320 10 residues pruned to eliminate duplicates Z: 21 17.752 2.093 0.467 0.617 0.850 0.700 CB 1.362 21 residues pruned to eliminate duplicates Z: 9 5.042 1.570 0.362 0.348 0.875 0.625 N 1.123 Z: 11 12.607 1.817 0.579 0.814 0.900 0.900 N 1.176 11 residues pruned to eliminate duplicates Z: 6 2.711 1.924 0.036 0.181 0.800 0.600 CB 1.116 Z: 8 4.081 1.288 0.618 0.642 0.857 0.429 CB 0.756 Z: 8 2.388 1.390 0.310 0.328 0.857 0.571 CB 0.699 Z: 9 12.602 1.971 0.698 0.661 1.000 0.625 CA 1.147 9 residues pruned to eliminate duplicates Z: 10 22.176 2.257 0.768 0.900 1.000 0.889 CA 1.324 10 residues pruned to eliminate duplicates Z: 14 6.137 1.531 0.464 0.436 0.923 0.692 CB 0.879 Z: 8 17.564 2.040 0.522 0.860 1.000 0.857 CA 1.572 8 residues pruned to eliminate duplicates Z: 10 20.401 2.230 0.687 0.886 1.000 0.778 CA 1.304 10 residues pruned to eliminate duplicates Z: 9 6.413 1.670 0.251 0.503 0.875 0.625 CB 1.236 7 residues pruned to eliminate duplicates Z: 19 22.999 1.959 0.641 0.646 1.000 0.722 CB 1.472 19 residues pruned to eliminate duplicates Z: 10 17.374 1.984 0.530 0.803 1.000 0.556 CB 1.464 10 residues pruned to eliminate duplicates Z: 13 16.367 2.070 0.227 0.941 1.000 0.917 CA 1.291 13 residues pruned to eliminate duplicates Z: 11 6.461 1.847 0.184 0.517 1.000 0.600 CB 0.918 12 residues pruned to eliminate duplicates 7 1.424 1.115 0.316 0.445 1.000 0.833 CB 0.420 ? Z: 23 20.874 1.967 0.513 0.640 0.909 0.727 CB 1.444 23 residues pruned to eliminate duplicates Z: 6 3.748 1.402 0.355 0.754 1.000 0.800 CB 0.703 Z: 11 15.483 1.907 0.359 0.797 1.000 0.800 CB 1.456 11 residues pruned to eliminate duplicates Z: 13 19.501 1.816 0.554 0.808 1.000 0.667 CB 1.525 13 residues pruned to eliminate duplicates Z: 10 15.015 2.040 0.693 0.718 1.000 0.667 CB 1.190 10 residues pruned to eliminate duplicates Z: 11 14.849 2.095 0.384 0.809 0.800 0.600 CA 1.546 11 residues pruned to eliminate duplicates Z: 10 22.974 1.995 0.819 0.890 1.000 0.778 CA 1.518 10 residues pruned to eliminate duplicates Z: 11 5.437 1.603 0.088 0.519 0.800 0.500 CB 1.210 Z: 11 20.546 1.989 0.698 0.860 1.000 0.700 CB 1.415 11 residues pruned to eliminate duplicates Z: 13 7.172 1.720 0.238 0.365 0.917 0.500 CB 1.227 9 residues pruned to eliminate duplicates Z: 27 22.801 1.981 0.605 0.738 0.885 0.731 CB 1.285 27 residues pruned to eliminate duplicates Z: 36 27.581 2.030 0.525 0.638 0.943 0.600 CB 1.403 37 residues pruned to eliminate duplicates Z: 6 5.398 1.504 0.742 0.560 0.800 0.600 CB 1.087 Z: 9 16.339 2.246 0.550 0.881 0.750 0.500 CB 1.602 9 residues pruned to eliminate duplicates Z: 6 4.901 1.662 0.183 0.420 1.000 0.600 O 1.212 6 1.461 1.516 0.305 0.341 0.800 0.400 CB 0.491 ? Z: 9 10.732 2.123 0.275 0.602 0.875 0.875 CB 1.453 9 residues pruned to eliminate duplicates Z: 9 5.603 1.776 0.212 0.381 0.875 0.500 CB 1.193 Z: 14 22.682 2.239 0.261 0.926 1.000 0.923 CA 1.562 14 residues pruned to eliminate duplicates Z: 6 4.196 1.460 0.099 0.806 1.000 0.800 O 0.896 Z: 10 11.739 1.891 0.691 0.630 0.778 0.556 CA 1.392 10 residues pruned to eliminate duplicates Z: 6 2.167 1.536 0.061 0.289 0.600 0.400 N 1.257 Z: 17 18.454 1.988 0.539 0.638 0.938 0.812 N 1.413 22 residues pruned to eliminate duplicates Z: 8 6.065 1.589 0.165 0.582 1.000 0.571 CB 1.144 8 residues pruned to eliminate duplicates Z: 9 6.724 1.968 0.086 0.393 0.875 0.750 CB 1.424 9 residues pruned to eliminate duplicates Z: 15 8.684 1.664 0.356 0.451 0.857 0.643 CB 1.262 15 residues pruned to eliminate duplicates Z: 7 15.502 2.362 0.312 0.832 1.000 0.667 CA 1.532 7 residues pruned to eliminate duplicates Z: 21 25.779 1.967 0.604 0.711 1.000 0.750 CA 1.509 21 residues pruned to eliminate duplicates Z: 6 4.060 1.551 0.223 0.500 0.800 0.400 N 1.197 Z: 9 3.969 1.522 0.522 0.307 0.625 0.375 N 1.201 9 residues pruned to eliminate duplicates Z: 22 15.089 1.868 0.220 0.646 0.905 0.714 CB 1.394 22 residues pruned to eliminate duplicates Z: 16 8.080 1.730 0.390 0.421 1.000 0.667 CB 0.942 14 residues pruned to eliminate duplicates Z: 16 22.068 2.195 0.601 0.849 0.933 0.800 CB 1.288 16 residues pruned to eliminate duplicates Z: 12 5.021 1.475 0.322 0.572 0.909 0.727 CB 0.797 Z: 14 10.687 1.970 0.273 0.470 0.846 0.462 CA 1.439 14 residues pruned to eliminate duplicates Z: 10 12.963 1.945 0.755 0.479 0.889 0.556 CA 1.455 10 residues pruned to eliminate duplicates Z: 7 2.795 1.339 0.604 0.383 0.667 0.167 CA 0.902 7 residues pruned to eliminate duplicates Z: 7 3.135 1.127 0.621 0.493 0.833 0.667 CB 0.847 Z: 8 6.318 1.832 0.133 0.347 0.857 0.429 N 1.584 Z: 8 2.604 1.291 0.233 0.222 1.000 0.286 CA 0.856 Z: 33 13.598 1.904 0.298 0.506 0.875 0.625 CB 1.105 33 residues pruned to eliminate duplicates Z: 6 3.030 1.566 0.092 0.471 0.800 0.600 CB 1.021 Z: 19 19.784 2.089 0.288 0.761 0.889 0.778 CB 1.547 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 15.045 2.131 0.429 0.533 1.000 0.714 O 1.808 8 residues pruned to eliminate duplicates Z: 10 10.499 1.831 0.387 0.567 0.889 0.778 CB 1.453 8 residues pruned to eliminate duplicates Z: 6 3.667 1.338 0.532 0.222 1.000 0.400 N 1.108 6 residues pruned to eliminate duplicates Z: 10 5.443 1.628 0.467 0.481 0.778 0.333 CB 0.995 8 residues pruned to eliminate duplicates Z: 6 4.036 1.538 0.583 0.498 1.000 0.600 N 0.743 Z: 6 2.588 1.253 0.466 0.362 1.000 0.800 N 0.731 Z: 8 8.137 1.762 0.491 0.521 1.000 0.571 CA 1.146 11 residues pruned to eliminate duplicates Z: 6 9.184 1.820 0.640 0.563 1.000 0.800 N 1.294 6 residues pruned to eliminate duplicates Z: 11 8.649 1.934 0.340 0.426 0.800 0.700 CB 1.425 11 residues pruned to eliminate duplicates Z: 12 8.542 1.701 0.300 0.410 1.000 0.545 CA 1.280 12 residues pruned to eliminate duplicates Z: 26 15.231 2.017 0.335 0.440 0.880 0.640 CB 1.368 26 residues pruned to eliminate duplicates Z: 9 7.718 1.845 0.326 0.343 0.875 0.500 CB 1.513 Z: 6 8.005 1.775 0.435 0.422 1.000 0.800 N 1.525 6 residues pruned to eliminate duplicates Z: 9 6.026 1.797 0.166 0.438 0.750 0.500 CB 1.446 9 residues pruned to eliminate duplicates Z: 9 7.561 1.863 0.190 0.592 0.875 0.625 CB 1.262 9 residues pruned to eliminate duplicates Z: 9 6.071 1.770 -0.092 0.500 0.875 0.500 CB 1.526 9 residues pruned to eliminate duplicates Z: 19 22.449 2.131 0.471 0.717 0.889 0.722 CB 1.560 19 residues pruned to eliminate duplicates Z: 19 25.570 2.149 0.580 0.715 0.889 0.722 CB 1.643 19 residues pruned to eliminate duplicates Z: 19 23.163 2.132 0.527 0.696 0.889 0.722 CB 1.578 19 residues pruned to eliminate duplicates Z: 19 24.053 2.156 0.551 0.711 0.889 0.667 CB 1.575 19 residues pruned to eliminate duplicates Z: 18 25.292 2.173 0.544 0.675 0.941 0.765 CB 1.654 18 residues pruned to eliminate duplicates Z: 17 25.469 2.193 0.563 0.688 1.000 0.625 CA 1.565 17 residues pruned to eliminate duplicates Z: 18 21.551 2.127 0.566 0.668 0.882 0.471 CA 1.522 18 residues pruned to eliminate duplicates Z: 17 32.627 2.166 0.757 0.826 1.000 0.625 CA 1.617 17 residues pruned to eliminate duplicates Z: 13 27.963 2.087 0.754 0.851 1.000 0.500 CA 1.633 13 residues pruned to eliminate duplicates Z: 19 21.980 2.113 0.509 0.726 0.889 0.556 CB 1.492 19 residues pruned to eliminate duplicates Z: 18 25.030 2.149 0.625 0.713 0.882 0.529 CB 1.624 18 residues pruned to eliminate duplicates Z: 18 23.773 2.119 0.681 0.722 0.882 0.529 CB 1.502 18 residues pruned to eliminate duplicates Z: 14 14.554 1.918 0.720 0.488 0.846 0.615 CB 1.464 15 residues pruned to eliminate duplicates Z: 7 6.002 1.376 0.493 0.509 1.000 0.500 N 1.182 7 residues pruned to eliminate duplicates Z: 16 9.770 1.785 0.443 0.344 0.800 0.467 N 1.451 16 residues pruned to eliminate duplicates Z: 13 15.096 1.990 0.647 0.484 0.833 0.583 CB 1.621 13 residues pruned to eliminate duplicates Z: 16 15.952 1.909 0.791 0.392 0.933 0.600 CB 1.447 16 residues pruned to eliminate duplicates Z: 15 12.965 1.930 0.553 0.439 0.786 0.571 CB 1.567 15 residues pruned to eliminate duplicates Z: 14 12.738 1.886 0.728 0.333 0.846 0.462 N 1.537 14 residues pruned to eliminate duplicates Z: 10 14.452 1.890 0.659 0.631 1.000 0.667 CB 1.359 11 residues pruned to eliminate duplicates Z: 11 23.457 2.034 0.681 0.780 1.000 0.800 CB 1.696 11 residues pruned to eliminate duplicates Z: 11 22.517 1.989 0.799 0.750 1.000 0.500 CA 1.592 11 residues pruned to eliminate duplicates Z: 11 21.097 2.012 0.639 0.766 1.000 0.400 CB 1.597 11 residues pruned to eliminate duplicates Z: 12 15.945 1.931 0.757 0.652 0.909 0.455 CB 1.353 12 residues pruned to eliminate duplicates Z: 13 15.585 1.917 0.761 0.606 0.833 0.500 CB 1.446 13 residues pruned to eliminate duplicates Z: 15 11.183 1.791 0.526 0.581 0.857 0.143 CB 1.180 15 residues pruned to eliminate duplicates Z: 10 23.937 2.113 0.794 0.809 1.000 0.667 CB 1.608 10 residues pruned to eliminate duplicates Z: 10 21.101 2.080 0.636 0.865 1.000 0.889 CB 1.514 10 residues pruned to eliminate duplicates Z: 13 14.035 1.828 0.744 0.743 0.833 0.417 CB 1.227 13 residues pruned to eliminate duplicates Z: 6 4.815 1.883 0.102 0.647 1.000 0.400 CB 0.905 Z: 7 2.992 1.456 0.574 0.367 0.667 0.167 CB 0.922 7 residues pruned to eliminate duplicates Z: 15 22.132 2.083 0.530 0.785 0.929 0.571 CA 1.556 15 residues pruned to eliminate duplicates Z: 18 27.875 2.134 0.605 0.703 1.000 0.588 CA 1.641 18 residues pruned to eliminate duplicates Z: 19 25.425 2.073 0.680 0.709 0.889 0.667 CB 1.601 18 residues pruned to eliminate duplicates Z: 15 26.348 1.999 0.595 0.854 1.000 0.643 CA 1.631 15 residues pruned to eliminate duplicates Z: 19 28.758 2.083 0.690 0.723 1.000 0.667 CA 1.574 19 residues pruned to eliminate duplicates Z: 14 27.673 2.128 0.663 0.819 1.000 0.538 CA 1.644 14 residues pruned to eliminate duplicates Z: 19 27.884 2.074 0.798 0.698 0.944 0.667 CA 1.557 19 residues pruned to eliminate duplicates Z: 20 29.312 2.052 0.728 0.707 1.000 0.789 CB 1.571 20 residues pruned to eliminate duplicates Z: 18 29.161 2.101 0.814 0.725 0.941 0.529 CA 1.609 18 residues pruned to eliminate duplicates Z: 18 31.364 2.146 0.893 0.727 0.941 0.706 CB 1.621 18 residues pruned to eliminate duplicates Z: 21 21.265 1.993 0.598 0.629 0.950 0.700 CB 1.392 21 residues pruned to eliminate duplicates Z: 19 27.642 2.062 0.812 0.702 0.944 0.556 CB 1.536 19 residues pruned to eliminate duplicates Z: 18 30.594 2.103 0.723 0.739 1.000 0.588 CA 1.652 19 residues pruned to eliminate duplicates Z: 17 24.592 2.035 0.792 0.721 0.938 0.750 CA 1.474 17 residues pruned to eliminate duplicates Z: 18 33.097 2.142 0.821 0.753 1.000 0.765 CA 1.642 18 residues pruned to eliminate duplicates Z: 6 5.012 1.269 0.955 0.458 1.000 0.600 CA 0.944 5 residues pruned to eliminate duplicates Z: 6 3.786 1.487 0.121 0.409 1.000 0.800 CB 1.118 5 residues pruned to eliminate duplicates Z: 13 17.336 2.031 0.365 0.714 1.000 0.750 CA 1.487 13 residues pruned to eliminate duplicates Z: 23 18.127 1.925 0.294 0.579 0.909 0.727 CB 1.581 23 residues pruned to eliminate duplicates Z: 21 17.565 2.004 0.274 0.602 0.900 0.800 CB 1.552 21 residues pruned to eliminate duplicates Z: 19 18.578 2.055 0.249 0.654 0.944 0.667 CB 1.566 19 residues pruned to eliminate duplicates Z: 22 17.555 1.954 0.306 0.526 0.952 0.524 CB 1.536 18 residues pruned to eliminate duplicates Z: 10 15.539 2.051 0.331 0.788 1.000 0.778 CA 1.473 10 residues pruned to eliminate duplicates Z: 33 25.913 2.056 0.503 0.557 0.938 0.719 CB 1.496 33 residues pruned to eliminate duplicates Z: 22 14.127 1.884 0.290 0.489 0.905 0.619 CA 1.418 22 residues pruned to eliminate duplicates Z: 35 21.067 1.975 0.430 0.541 0.882 0.559 CB 1.392 35 residues pruned to eliminate duplicates Z: 48 25.863 1.941 0.547 0.511 0.872 0.574 CB 1.423 67 residues pruned to eliminate duplicates Z: 10 16.942 2.210 0.571 0.755 0.889 0.778 CB 1.457 10 residues pruned to eliminate duplicates Z: 17 16.199 1.943 0.488 0.676 0.938 0.688 CA 1.270 17 residues pruned to eliminate duplicates Z: 16 12.804 2.033 0.489 0.605 0.867 0.600 CB 1.140 16 residues pruned to eliminate duplicates Z: 25 14.751 1.933 0.397 0.556 0.875 0.500 CB 1.206 25 residues pruned to eliminate duplicates Z: 41 24.823 1.969 0.436 0.624 0.900 0.650 CB 1.372 41 residues pruned to eliminate duplicates Z: 32 25.910 2.103 0.375 0.573 0.968 0.677 CB 1.550 32 residues pruned to eliminate duplicates Z: 18 13.810 1.962 0.560 0.658 0.882 0.588 CB 1.072 18 residues pruned to eliminate duplicates Z: 40 21.239 1.954 0.410 0.537 0.872 0.718 CB 1.365 40 residues pruned to eliminate duplicates Z: 21 13.233 1.926 0.440 0.550 0.850 0.400 CB 1.195 21 residues pruned to eliminate duplicates Z: 43 25.861 2.007 0.557 0.636 0.857 0.548 CB 1.312 43 residues pruned to eliminate duplicates Z: 32 27.047 2.102 0.471 0.594 0.968 0.710 CB 1.484 32 residues pruned to eliminate duplicates Z: 32 23.308 2.021 0.365 0.601 0.968 0.645 CB 1.425 32 residues pruned to eliminate duplicates Z: 38 27.639 2.040 0.744 0.640 0.865 0.568 CB 1.296 38 residues pruned to eliminate duplicates Z: 42 20.548 1.993 0.399 0.505 0.854 0.634 CB 1.343 42 residues pruned to eliminate duplicates 6 1.968 1.720 -0.070 0.358 0.600 0.400 CB 1.068 ? Z: 12 3.923 1.478 0.066 0.304 0.818 0.545 CA 1.142 12 residues pruned to eliminate duplicates Z: 16 23.152 2.205 0.712 0.747 0.933 0.600 CB 1.360 16 residues pruned to eliminate duplicates Z: 16 24.015 2.216 0.734 0.785 0.933 0.600 CB 1.346 16 residues pruned to eliminate duplicates Z: 20 24.289 2.179 0.889 0.696 0.895 0.526 CB 1.264 20 residues pruned to eliminate duplicates Z: 31 19.768 1.933 0.694 0.633 0.867 0.667 CB 1.122 31 residues pruned to eliminate duplicates Z: 21 26.048 2.195 0.670 0.718 0.900 0.600 CB 1.450 21 residues pruned to eliminate duplicates Z: 46 41.290 2.100 0.729 0.697 0.956 0.622 CB 1.482 57 residues pruned to eliminate duplicates Z: 15 30.255 2.342 0.877 0.859 0.857 0.643 CB 1.580 15 residues pruned to eliminate duplicates Z: 26 23.197 2.085 0.767 0.688 0.880 0.600 CB 1.204 26 residues pruned to eliminate duplicates Z: 23 25.431 2.108 0.685 0.670 0.955 0.500 CB 1.367 23 residues pruned to eliminate duplicates Z: 33 25.738 2.051 0.733 0.694 0.875 0.594 CB 1.225 33 residues pruned to eliminate duplicates Z: 43 33.529 2.126 0.742 0.626 0.857 0.548 CB 1.448 43 residues pruned to eliminate duplicates Z: 44 31.958 2.100 0.622 0.684 0.884 0.698 CB 1.367 44 residues pruned to eliminate duplicates Z: 23 23.356 2.146 0.698 0.694 0.909 0.636 CB 1.259 23 residues pruned to eliminate duplicates Z: 26 23.762 2.054 0.660 0.661 0.920 0.680 CB 1.305 26 residues pruned to eliminate duplicates Z: 21 29.513 2.177 0.849 0.682 0.950 0.500 CB 1.460 21 residues pruned to eliminate duplicates Z: 24 21.439 2.120 0.585 0.634 0.913 0.522 CB 1.285 24 residues pruned to eliminate duplicates Z: 23 25.479 2.129 0.819 0.654 0.909 0.591 CB 1.337 23 residues pruned to eliminate duplicates Z: 48 25.783 2.034 0.458 0.607 0.851 0.596 CB 1.346 48 residues pruned to eliminate duplicates Z: 44 33.273 2.102 0.554 0.627 0.930 0.651 CB 1.482 44 residues pruned to eliminate duplicates Z: 46 32.467 2.057 0.560 0.644 0.911 0.689 CB 1.447 46 residues pruned to eliminate duplicates Z: 27 20.470 2.048 0.518 0.541 0.808 0.538 CB 1.535 27 residues pruned to eliminate duplicates Z: 24 27.080 2.012 0.796 0.640 0.913 0.478 CB 1.501 24 residues pruned to eliminate duplicates Z: 23 21.368 2.085 0.513 0.634 0.818 0.636 CB 1.556 23 residues pruned to eliminate duplicates Z: 19 16.831 1.971 0.462 0.481 0.944 0.667 CB 1.485 19 residues pruned to eliminate duplicates Z: 20 27.152 2.183 0.650 0.719 0.895 0.632 CB 1.586 20 residues pruned to eliminate duplicates Z: 22 22.653 2.101 0.513 0.652 0.905 0.714 CB 1.491 22 residues pruned to eliminate duplicates Z: 23 25.873 2.118 0.635 0.671 0.909 0.636 CB 1.496 23 residues pruned to eliminate duplicates Z: 21 23.893 2.162 0.544 0.647 0.900 0.700 CB 1.550 21 residues pruned to eliminate duplicates Z: 24 22.555 2.109 0.607 0.575 0.870 0.609 CB 1.485 24 residues pruned to eliminate duplicates Z: 19 29.237 2.159 0.656 0.688 1.000 0.722 CA 1.622 19 residues pruned to eliminate duplicates Z: 22 25.621 2.138 0.528 0.659 0.905 0.571 CB 1.633 22 residues pruned to eliminate duplicates Z: 33 23.354 2.001 0.585 0.533 0.844 0.656 CB 1.493 33 residues pruned to eliminate duplicates Z: 38 27.940 2.104 0.678 0.607 0.865 0.622 CB 1.359 38 residues pruned to eliminate duplicates Z: 23 24.674 2.119 0.690 0.624 0.864 0.727 CB 1.513 23 residues pruned to eliminate duplicates Z: 21 25.923 2.168 0.615 0.630 0.900 0.550 CB 1.627 21 residues pruned to eliminate duplicates Z: 24 24.741 2.064 0.687 0.575 0.913 0.696 CB 1.509 24 residues pruned to eliminate duplicates Z: 26 24.300 2.044 0.616 0.549 0.880 0.560 CB 1.594 26 residues pruned to eliminate duplicates Z: 11 11.877 1.805 0.595 0.505 1.000 0.400 N 1.299 11 residues pruned to eliminate duplicates Z: 6 6.389 1.639 0.671 0.459 1.000 1.000 N 1.088 6 residues pruned to eliminate duplicates Z: 15 7.593 1.811 0.387 0.394 0.857 0.429 CB 1.055 15 residues pruned to eliminate duplicates Z: 9 10.724 1.986 0.468 0.431 0.875 0.625 CB 1.597 9 residues pruned to eliminate duplicates Z: 19 10.718 1.774 0.584 0.387 0.833 0.500 CB 1.217 19 residues pruned to eliminate duplicates Z: 16 11.528 1.877 0.395 0.487 0.867 0.533 CB 1.329 16 residues pruned to eliminate duplicates Z: 23 13.106 1.751 0.516 0.403 0.909 0.455 N 1.283 18 residues pruned to eliminate duplicates Z: 11 22.207 2.258 0.708 0.699 1.000 0.800 CB 1.519 14 residues pruned to eliminate duplicates Z: 11 18.967 2.213 0.595 0.660 1.000 0.700 CA 1.465 11 residues pruned to eliminate duplicates Z: 14 26.122 2.177 0.883 0.650 1.000 0.615 CA 1.536 11 residues pruned to eliminate duplicates Z: 11 24.774 2.126 1.142 0.819 0.900 0.700 CA 1.449 11 residues pruned to eliminate duplicates Z: 13 22.569 2.264 1.016 0.581 0.917 0.500 CB 1.440 13 residues pruned to eliminate duplicates Z: 19 18.805 2.027 0.709 0.457 1.000 0.778 CB 1.337 13 residues pruned to eliminate duplicates Z: 11 19.258 2.162 0.917 0.725 0.900 0.700 CB 1.333 19 residues pruned to eliminate duplicates Z: 11 19.556 2.131 0.916 0.692 0.900 0.600 CB 1.412 11 residues pruned to eliminate duplicates Z: 11 24.453 2.202 0.947 0.725 1.000 0.700 CA 1.472 11 residues pruned to eliminate duplicates Z: 35 27.017 1.971 0.662 0.538 0.941 0.588 CA 1.447 38 residues pruned to eliminate duplicates Z: 15 20.523 2.000 1.048 0.596 1.000 0.500 CB 1.222 12 residues pruned to eliminate duplicates Z: 11 15.801 1.970 0.543 0.804 0.900 0.600 CA 1.401 11 residues pruned to eliminate duplicates Z: 6 6.046 2.209 -0.181 0.679 0.800 0.600 CB 1.584 6 residues pruned to eliminate duplicates Z: 12 8.234 2.023 0.240 0.392 0.818 0.455 CA 1.356 12 residues pruned to eliminate duplicates Z: 14 11.596 2.059 0.116 0.502 0.923 0.692 CA 1.513 14 residues pruned to eliminate duplicates Z: 12 10.128 2.009 0.471 0.451 0.818 0.455 CA 1.327 11 residues pruned to eliminate duplicates Z: 10 9.193 1.964 0.201 0.629 0.889 0.778 CB 1.295 10 residues pruned to eliminate duplicates Z: 13 7.143 1.805 0.153 0.440 0.833 0.583 CA 1.265 12 residues pruned to eliminate duplicates Z: 6 5.611 1.700 0.267 0.552 1.000 0.400 N 1.107 6 residues pruned to eliminate duplicates Z: 16 10.203 2.000 0.161 0.417 0.867 0.533 CA 1.427 16 residues pruned to eliminate duplicates Z: 17 10.131 1.892 0.279 0.368 0.875 0.500 CA 1.378 17 residues pruned to eliminate duplicates Z: 29 15.111 1.770 0.585 0.422 0.821 0.500 CB 1.344 21 residues pruned to eliminate duplicates Z: 13 12.634 2.016 0.435 0.589 0.917 0.667 CB 1.263 13 residues pruned to eliminate duplicates Z: 29 19.791 2.020 0.485 0.489 0.857 0.607 CB 1.471 30 residues pruned to eliminate duplicates Z: 8 15.672 2.151 0.592 0.726 0.857 0.571 CB 1.646 8 residues pruned to eliminate duplicates Z: 26 17.931 1.935 0.565 0.425 0.880 0.680 CB 1.454 32 residues pruned to eliminate duplicates Z: 10 19.300 1.820 0.946 0.881 1.000 0.889 N 1.315 10 residues pruned to eliminate duplicates Z: 30 18.386 1.990 0.402 0.481 0.931 0.724 CB 1.339 30 residues pruned to eliminate duplicates Z: 10 13.042 1.977 1.055 0.612 0.889 0.778 CB 1.083 10 residues pruned to eliminate duplicates Z: 29 23.328 2.049 0.525 0.514 0.929 0.679 CB 1.498 31 residues pruned to eliminate duplicates Z: 10 14.977 1.973 0.729 0.565 1.000 0.444 CB 1.374 10 residues pruned to eliminate duplicates Z: 29 23.005 2.010 0.555 0.496 0.964 0.714 CB 1.448 30 residues pruned to eliminate duplicates Z: 9 8.593 1.694 0.851 0.526 0.875 0.375 N 1.079 9 residues pruned to eliminate duplicates Z: 24 15.513 1.902 0.474 0.473 0.913 0.522 CB 1.298 24 residues pruned to eliminate duplicates Z: 30 21.688 2.011 0.500 0.516 0.897 0.621 CB 1.466 30 residues pruned to eliminate duplicates Z: 30 20.079 1.996 0.439 0.488 0.931 0.483 CB 1.411 30 residues pruned to eliminate duplicates Z: 23 17.106 1.911 0.570 0.568 0.909 0.545 CA 1.252 26 residues pruned to eliminate duplicates Z: 13 17.619 1.897 0.536 0.650 1.000 0.500 CA 1.518 13 residues pruned to eliminate duplicates Z: 19 13.094 1.819 0.457 0.495 0.833 0.556 CB 1.405 19 residues pruned to eliminate duplicates Z: 25 16.783 1.881 0.538 0.544 0.917 0.750 CA 1.238 31 residues pruned to eliminate duplicates Z: 10 14.081 2.018 0.470 0.882 0.889 0.889 CA 1.288 10 residues pruned to eliminate duplicates Z: 19 16.619 1.938 0.641 0.562 1.000 0.500 CA 1.161 19 residues pruned to eliminate duplicates Z: 26 16.979 1.868 0.598 0.519 0.920 0.480 CB 1.214 27 residues pruned to eliminate duplicates Z: 9 15.583 2.126 0.659 0.874 0.875 0.625 CB 1.299 9 residues pruned to eliminate duplicates Z: 23 13.029 1.901 0.324 0.524 0.864 0.591 CB 1.248 23 residues pruned to eliminate duplicates Z: 19 19.165 2.018 0.496 0.606 0.944 0.667 CA 1.433 23 residues pruned to eliminate duplicates Z: 8 17.657 2.231 0.595 0.862 0.857 0.571 CA 1.606 8 residues pruned to eliminate duplicates Z: 23 14.051 1.931 0.572 0.512 0.773 0.500 CA 1.263 23 residues pruned to eliminate duplicates Z: 19 13.810 1.906 0.815 0.468 0.833 0.389 CA 1.166 19 residues pruned to eliminate duplicates Z: 25 19.019 1.881 0.573 0.515 1.000 0.708 CA 1.293 21 residues pruned to eliminate duplicates Z: 6 3.197 1.775 0.007 0.483 0.800 0.400 CB 1.017 6 residues pruned to eliminate duplicates Z: 11 5.610 1.630 0.098 0.588 1.000 0.700 CA 0.911 11 residues pruned to eliminate duplicates Z: 13 7.171 1.666 0.352 0.508 1.000 0.667 CB 0.912 13 residues pruned to eliminate duplicates Z: 11 6.268 1.691 0.152 0.575 1.000 0.700 CA 0.946 11 residues pruned to eliminate duplicates Z: 10 5.657 1.730 0.287 0.374 0.778 0.556 N 1.246 8 residues pruned to eliminate duplicates 294 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 11 D: 10 E: 16 F: 13 G: 11 H: 6 I: 20 J: 11 K: 30 L: 28 M: 25 N: 6 O: 89 CC for partial structure against native data = 24.16 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.466, Connect. = 0.674 for dens.mod. cycle 1 = 0.300, Contrast = 0.530, Connect. = 0.698 for dens.mod. cycle 2 = 0.300, Contrast = 0.597, Connect. = 0.732 for dens.mod. cycle 3 = 0.300, Contrast = 0.594, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.594, Connect. = 0.738 for dens.mod. cycle 5 = 0.300, Contrast = 0.594, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.594, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.594, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.593, Connect. = 0.748 for dens.mod. cycle 9 = 0.300, Contrast = 0.593, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2418 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 488 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 30.407 2.232 0.666 0.923 1.000 0.867 CB 1.484 B: 16 28.293 2.173 0.678 0.886 1.000 0.867 CB 1.445 16 residues pruned to eliminate duplicates C: 17 25.919 2.135 0.595 0.929 0.938 0.938 CB 1.421 17 residues pruned to eliminate duplicates D: 10 11.770 2.099 0.155 0.799 0.889 0.556 CA 1.401 E: 10 22.535 2.302 0.470 0.867 0.889 0.667 CB 1.827 F: 13 21.103 2.116 0.612 0.849 1.000 0.833 CA 1.324 G: 15 8.892 1.870 0.454 0.431 0.714 0.500 CB 1.314 H: 16 24.084 2.154 0.434 0.883 1.000 0.867 CB 1.456 15 residues pruned to eliminate duplicates I: 13 15.644 1.968 0.626 0.704 0.917 0.667 CB 1.279 J: 13 21.356 2.168 0.631 0.806 0.917 0.750 CA 1.457 13 residues pruned to eliminate duplicates K: 18 24.808 2.153 0.522 0.715 0.882 0.647 CA 1.712 14 residues pruned to eliminate duplicates L: 13 16.523 1.962 0.674 0.455 0.917 0.667 CB 1.659 8 residues pruned to eliminate duplicates M: 11 18.286 2.258 0.418 0.885 0.800 0.700 CB 1.630 11 residues pruned to eliminate duplicates N: 13 17.174 2.113 0.384 0.845 0.833 0.583 CB 1.512 11 residues pruned to eliminate duplicates O: 11 25.601 2.282 0.608 0.899 0.900 0.800 CB 1.752 11 residues pruned to eliminate duplicates P: 9 10.736 1.890 0.319 0.784 1.000 0.625 N 1.186 Q: 12 26.854 2.180 0.600 0.862 1.000 0.545 CB 1.705 12 residues pruned to eliminate duplicates R: 9 14.527 1.884 0.746 0.670 1.000 0.875 CB 1.334 S: 15 21.926 1.965 0.438 0.855 0.929 0.643 CA 1.648 T: 11 18.427 2.213 0.427 0.879 0.800 0.600 CB 1.672 11 residues pruned to eliminate duplicates U: 13 25.350 2.153 0.453 0.925 1.000 0.833 CB 1.641 15 residues pruned to eliminate duplicates V: 7 7.050 1.844 0.587 0.598 0.833 0.667 CB 1.075 W: 8 9.058 2.056 0.055 0.553 0.857 0.714 CB 1.748 X: 8 16.079 2.011 0.539 0.857 1.000 0.857 CA 1.447 9 residues pruned to eliminate duplicates Y: 7 6.222 1.641 0.660 0.587 0.667 0.500 CA 1.287 Z: 10 12.436 2.017 0.210 0.845 1.000 0.667 CA 1.262 10 residues pruned to eliminate duplicates Z: 16 21.737 2.129 0.409 0.893 0.933 0.800 CB 1.438 16 residues pruned to eliminate duplicates Z: 9 15.936 2.126 0.625 0.904 0.750 0.625 CA 1.549 Z: 11 19.692 2.167 0.495 0.893 1.000 0.800 CA 1.380 Z: 13 27.994 2.135 0.781 0.835 1.000 0.833 CA 1.592 13 residues pruned to eliminate duplicates Z: 16 23.361 2.260 0.472 0.891 0.867 0.867 CB 1.505 16 residues pruned to eliminate duplicates Z: 11 17.818 2.089 0.587 0.853 1.000 0.800 CB 1.256 11 residues pruned to eliminate duplicates Z: 16 16.809 2.141 0.139 0.878 0.933 0.867 CB 1.384 16 residues pruned to eliminate duplicates Z: 13 28.227 2.191 0.830 0.860 0.917 0.833 CA 1.630 13 residues pruned to eliminate duplicates Z: 15 26.473 1.954 0.734 0.920 1.000 0.929 CB 1.471 13 residues pruned to eliminate duplicates Z: 20 27.925 2.151 0.389 0.708 1.000 0.737 CB 1.774 13 residues pruned to eliminate duplicates Z: 7 15.278 2.038 0.680 0.797 1.000 0.833 CB 1.404 8 residues pruned to eliminate duplicates Z: 9 20.533 2.049 0.844 0.837 0.875 0.625 CB 1.642 9 residues pruned to eliminate duplicates Z: 15 11.121 1.955 0.535 0.391 0.714 0.571 CA 1.557 14 residues pruned to eliminate duplicates Z: 12 22.013 2.227 0.502 0.852 0.909 0.727 CB 1.614 12 residues pruned to eliminate duplicates Z: 9 16.634 2.036 0.742 0.815 0.875 0.750 CB 1.441 Z: 13 23.844 2.101 0.818 0.882 0.917 0.500 CB 1.423 13 residues pruned to eliminate duplicates Z: 12 24.059 2.202 0.395 0.884 1.000 0.818 CB 1.707 12 residues pruned to eliminate duplicates Z: 11 9.501 1.878 0.395 0.393 0.900 0.300 CA 1.427 Z: 8 5.426 1.792 0.238 0.832 0.857 0.714 CB 0.810 Z: 9 5.510 1.832 0.080 0.447 0.750 0.500 CB 1.386 9 residues pruned to eliminate duplicates Z: 14 20.654 1.995 0.600 0.832 1.000 0.769 CA 1.348 14 residues pruned to eliminate duplicates Z: 16 33.525 2.219 0.987 0.934 0.933 0.800 CB 1.467 17 residues pruned to eliminate duplicates Z: 8 14.197 2.141 0.141 0.819 1.000 1.000 CA 1.665 8 residues pruned to eliminate duplicates Z: 9 20.004 2.150 0.837 0.811 0.875 0.500 CB 1.560 6 residues pruned to eliminate duplicates Z: 8 12.944 2.169 -0.015 0.888 1.000 0.857 CB 1.650 8 residues pruned to eliminate duplicates Z: 9 13.688 2.071 0.630 0.701 0.750 0.750 CB 1.592 Z: 9 9.888 1.790 0.260 0.496 1.000 0.500 N 1.556 Z: 12 15.956 1.876 0.704 0.864 1.000 0.727 CB 1.103 12 residues pruned to eliminate duplicates Z: 35 23.559 1.831 0.535 0.592 0.912 0.706 CB 1.444 9 residues pruned to eliminate duplicates Z: 11 11.933 1.821 0.515 0.589 1.000 0.600 N 1.256 Z: 16 28.718 1.909 0.783 0.883 1.000 0.600 CB 1.574 15 residues pruned to eliminate duplicates Z: 11 16.201 2.111 0.495 0.768 1.000 0.300 CB 1.280 10 residues pruned to eliminate duplicates Z: 14 25.219 2.056 0.759 0.861 0.923 0.385 CB 1.539 14 residues pruned to eliminate duplicates Z: 16 18.997 2.199 0.178 0.839 0.933 0.733 CB 1.516 17 residues pruned to eliminate duplicates Z: 10 15.172 1.924 0.781 0.623 0.889 0.667 CB 1.479 10 residues pruned to eliminate duplicates Z: 11 10.408 1.721 0.617 0.485 1.000 0.700 CB 1.201 11 residues pruned to eliminate duplicates Z: 9 10.467 1.865 0.315 0.539 1.000 0.625 O 1.453 9 residues pruned to eliminate duplicates Z: 10 15.306 1.947 0.356 0.838 1.000 0.778 CB 1.445 9 residues pruned to eliminate duplicates Z: 22 18.967 2.050 0.415 0.591 0.857 0.619 CB 1.526 22 residues pruned to eliminate duplicates Z: 14 24.917 2.081 0.506 0.862 1.000 0.923 CA 1.618 14 residues pruned to eliminate duplicates Z: 11 21.267 2.199 0.592 0.879 1.000 0.900 CA 1.393 11 residues pruned to eliminate duplicates Z: 14 15.837 1.887 0.605 0.592 0.846 0.692 CA 1.569 9 residues pruned to eliminate duplicates Z: 11 19.228 2.174 0.611 0.901 1.000 1.000 CA 1.239 11 residues pruned to eliminate duplicates Z: 12 18.942 2.057 0.864 0.798 1.000 0.818 CB 1.147 13 residues pruned to eliminate duplicates Z: 9 16.387 2.032 0.399 0.863 1.000 0.750 CB 1.495 9 residues pruned to eliminate duplicates Z: 12 13.923 1.785 0.697 0.779 0.909 0.636 CB 1.193 12 residues pruned to eliminate duplicates Z: 8 13.643 2.100 0.192 0.817 1.000 0.571 CB 1.563 8 residues pruned to eliminate duplicates Z: 12 25.257 2.200 0.839 0.868 0.909 0.273 CB 1.513 12 residues pruned to eliminate duplicates Z: 16 22.288 1.932 0.606 0.868 0.933 0.667 CB 1.453 16 residues pruned to eliminate duplicates Z: 10 19.719 2.124 0.737 0.785 0.889 0.778 CA 1.560 10 residues pruned to eliminate duplicates Z: 11 15.200 1.895 0.353 0.750 1.000 0.600 CA 1.499 11 residues pruned to eliminate duplicates Z: 12 19.678 2.119 0.258 0.888 1.000 0.636 CB 1.604 12 residues pruned to eliminate duplicates Z: 9 24.888 2.247 0.763 0.893 1.000 0.625 CB 1.595 10 residues pruned to eliminate duplicates Z: 8 9.906 1.988 0.519 0.574 1.000 0.571 CB 1.155 6 residues pruned to eliminate duplicates Z: 24 15.627 1.862 0.570 0.447 0.826 0.565 CB 1.424 27 residues pruned to eliminate duplicates Z: 49 24.462 1.982 0.527 0.489 0.854 0.479 CB 1.381 48 residues pruned to eliminate duplicates Z: 21 24.946 2.127 0.579 0.677 0.900 0.700 CB 1.567 21 residues pruned to eliminate duplicates Z: 10 17.688 2.001 0.865 0.817 1.000 0.556 CB 1.200 9 residues pruned to eliminate duplicates Z: 9 4.493 1.777 0.192 0.329 0.875 0.375 CB 1.034 Z: 15 13.917 2.001 0.388 0.563 0.929 0.714 CB 1.358 9 residues pruned to eliminate duplicates Z: 36 23.864 1.996 0.374 0.653 0.914 0.743 CB 1.395 36 residues pruned to eliminate duplicates Z: 21 21.367 1.961 0.421 0.591 0.950 0.700 CB 1.654 21 residues pruned to eliminate duplicates Z: 14 9.942 1.909 0.309 0.448 0.846 0.615 CB 1.375 15 residues pruned to eliminate duplicates Z: 10 14.852 2.065 0.137 0.826 1.000 0.667 CB 1.590 10 residues pruned to eliminate duplicates Z: 12 9.205 1.730 0.406 0.488 0.818 0.545 CB 1.412 12 residues pruned to eliminate duplicates Z: 8 3.412 1.652 0.198 0.469 0.571 0.429 CB 1.177 Z: 15 19.103 1.893 0.814 0.821 0.929 0.571 CB 1.212 12 residues pruned to eliminate duplicates Z: 7 16.729 2.170 0.626 0.540 1.000 0.667 CB 1.862 7 residues pruned to eliminate duplicates Z: 7 12.135 2.077 0.364 0.828 0.833 0.667 CA 1.581 7 residues pruned to eliminate duplicates Z: 7 10.313 1.989 0.299 0.802 1.000 0.833 CA 1.251 Z: 12 16.996 2.117 0.554 0.805 1.000 0.909 CA 1.193 12 residues pruned to eliminate duplicates Z: 16 12.320 1.895 0.521 0.671 0.800 0.533 CA 1.178 16 residues pruned to eliminate duplicates Z: 8 17.769 2.080 0.579 0.814 1.000 0.857 CA 1.556 8 residues pruned to eliminate duplicates Z: 13 7.751 1.665 0.694 0.428 0.833 0.583 N 1.026 13 residues pruned to eliminate duplicates Z: 14 21.258 1.995 0.670 0.852 0.846 0.692 CB 1.547 14 residues pruned to eliminate duplicates Z: 9 16.971 1.928 0.563 0.802 1.000 0.875 CB 1.529 8 residues pruned to eliminate duplicates Z: 10 6.768 1.871 0.204 0.458 0.889 0.667 CB 1.176 10 residues pruned to eliminate duplicates Z: 11 13.825 1.812 1.041 0.859 0.800 0.700 CB 1.087 11 residues pruned to eliminate duplicates Z: 11 14.415 2.085 0.333 0.889 1.000 0.900 CA 1.181 11 residues pruned to eliminate duplicates Z: 14 18.873 2.010 0.532 0.650 0.923 0.692 CA 1.602 14 residues pruned to eliminate duplicates Z: 10 15.537 2.189 0.304 0.903 1.000 1.000 CA 1.293 10 residues pruned to eliminate duplicates Z: 11 10.602 1.842 0.192 0.649 1.000 0.700 CB 1.329 11 residues pruned to eliminate duplicates Z: 10 12.684 1.958 0.404 0.461 1.000 0.667 CA 1.600 10 residues pruned to eliminate duplicates Z: 6 2.361 1.359 0.067 0.458 0.800 0.800 N 0.950 Z: 19 26.056 2.076 0.626 0.727 0.944 0.833 CA 1.569 13 residues pruned to eliminate duplicates Z: 10 15.806 1.955 0.491 0.814 0.889 0.778 CB 1.547 11 residues pruned to eliminate duplicates Z: 11 13.946 1.910 0.310 0.820 0.900 0.800 CB 1.483 11 residues pruned to eliminate duplicates Z: 16 29.216 2.162 0.816 0.894 0.933 0.533 CB 1.477 16 residues pruned to eliminate duplicates Z: 10 16.414 1.910 0.758 0.854 0.889 0.778 CB 1.354 10 residues pruned to eliminate duplicates Z: 12 20.618 2.046 0.634 0.921 1.000 0.909 CA 1.309 12 residues pruned to eliminate duplicates Z: 14 14.246 2.100 0.639 0.670 0.846 0.846 CB 1.159 14 residues pruned to eliminate duplicates Z: 11 14.809 1.943 0.506 0.786 0.900 0.800 CA 1.383 11 residues pruned to eliminate duplicates Z: 12 9.315 1.730 0.503 0.494 0.909 0.636 CB 1.196 9 residues pruned to eliminate duplicates Z: 13 24.293 2.141 0.670 0.922 1.000 0.917 CA 1.379 13 residues pruned to eliminate duplicates Z: 11 19.939 1.978 0.617 0.827 1.000 0.800 CB 1.485 11 residues pruned to eliminate duplicates Z: 8 6.415 1.886 0.309 0.323 0.857 0.429 CB 1.392 Z: 12 13.115 1.674 0.302 0.843 1.000 0.818 O 1.351 12 residues pruned to eliminate duplicates Z: 11 7.166 1.719 0.451 0.602 1.000 0.800 CA 0.824 Z: 23 24.339 2.101 0.722 0.642 0.818 0.682 CB 1.535 21 residues pruned to eliminate duplicates Z: 14 24.434 2.042 0.399 0.903 1.000 0.846 CA 1.690 14 residues pruned to eliminate duplicates Z: 20 13.150 1.789 0.354 0.529 0.947 0.579 N 1.278 20 residues pruned to eliminate duplicates Z: 9 16.561 1.926 0.497 0.839 1.000 1.000 N 1.517 9 residues pruned to eliminate duplicates Z: 10 4.732 1.619 0.373 0.240 0.778 0.667 CA 1.234 Z: 9 18.908 2.202 0.684 0.901 1.000 0.750 CA 1.286 9 residues pruned to eliminate duplicates Z: 12 17.167 1.941 0.654 0.904 1.000 0.818 CA 1.149 12 residues pruned to eliminate duplicates Z: 10 5.034 1.769 0.002 0.428 0.778 0.222 N 1.312 Z: 6 4.456 1.746 0.292 0.280 0.800 0.400 CA 1.415 6 residues pruned to eliminate duplicates Z: 32 26.431 2.058 0.500 0.568 0.935 0.613 CB 1.538 32 residues pruned to eliminate duplicates Z: 9 4.576 1.732 0.351 0.357 0.750 0.500 CB 1.076 Z: 13 18.290 2.017 0.785 0.830 0.917 0.750 CB 1.203 13 residues pruned to eliminate duplicates Z: 11 11.403 1.874 0.568 0.622 0.800 0.500 CB 1.367 11 residues pruned to eliminate duplicates Z: 7 5.506 1.903 0.160 0.441 1.000 1.000 CB 1.082 7 residues pruned to eliminate duplicates Z: 17 18.535 1.940 0.607 0.621 0.938 0.812 CA 1.415 16 residues pruned to eliminate duplicates Z: 6 2.599 1.334 -0.159 0.434 1.000 0.800 C 1.109 Z: 16 15.849 2.043 0.168 0.875 0.933 0.800 CA 1.336 Z: 10 15.315 2.112 0.447 0.754 1.000 0.667 CA 1.333 10 residues pruned to eliminate duplicates Z: 8 5.099 1.828 0.152 0.485 0.857 0.714 CB 1.084 8 residues pruned to eliminate duplicates Z: 16 26.073 2.188 0.625 0.917 0.933 0.867 CA 1.431 31 residues pruned to eliminate duplicates Z: 12 14.965 1.824 0.250 0.895 1.000 0.909 CB 1.418 12 residues pruned to eliminate duplicates Z: 8 7.976 1.950 0.413 0.470 0.857 0.714 CB 1.316 8 residues pruned to eliminate duplicates Z: 9 9.619 1.904 0.467 0.511 0.875 0.625 N 1.377 8 residues pruned to eliminate duplicates Z: 9 13.308 1.745 0.742 0.652 1.000 0.875 N 1.344 11 residues pruned to eliminate duplicates Z: 11 16.610 1.938 0.519 0.735 1.000 0.500 CB 1.444 11 residues pruned to eliminate duplicates Z: 59 32.651 2.009 0.537 0.619 0.897 0.586 CB 1.384 53 residues pruned to eliminate duplicates Z: 37 23.380 2.048 0.510 0.531 0.889 0.611 CB 1.374 37 residues pruned to eliminate duplicates Z: 14 20.050 1.983 0.303 0.822 1.000 0.846 CA 1.628 14 residues pruned to eliminate duplicates Z: 11 18.153 2.097 0.463 0.837 0.900 0.700 CA 1.555 11 residues pruned to eliminate duplicates Z: 13 11.490 1.982 0.329 0.523 0.917 0.583 CA 1.343 13 residues pruned to eliminate duplicates Z: 20 24.580 2.023 0.624 0.690 0.895 0.737 CA 1.613 19 residues pruned to eliminate duplicates Z: 8 9.748 1.989 0.213 0.589 1.000 0.714 CB 1.402 8 residues pruned to eliminate duplicates Z: 11 11.596 1.976 0.341 0.836 1.000 0.700 CB 1.036 11 residues pruned to eliminate duplicates Z: 17 23.374 2.190 0.279 0.769 0.938 0.625 CA 1.754 18 residues pruned to eliminate duplicates Z: 7 3.122 1.413 0.470 0.249 0.833 0.333 CB 0.983 Z: 10 14.479 1.971 0.431 0.822 1.000 0.889 CB 1.294 10 residues pruned to eliminate duplicates Z: 12 15.262 1.939 0.437 0.874 0.909 0.727 CB 1.322 12 residues pruned to eliminate duplicates Z: 6 3.031 1.539 -0.188 0.655 0.800 0.800 CA 1.174 Z: 8 6.309 1.671 0.754 0.601 0.857 0.571 CB 0.862 Z: 9 2.791 1.385 0.075 0.474 0.875 0.500 CB 0.778 7 residues pruned to eliminate duplicates Z: 17 21.985 1.890 0.530 0.679 1.000 0.688 CA 1.612 17 residues pruned to eliminate duplicates Z: 15 29.179 2.278 0.763 0.886 0.929 0.857 CB 1.509 17 residues pruned to eliminate duplicates Z: 10 8.182 1.951 0.183 0.518 0.889 0.778 CB 1.306 10 residues pruned to eliminate duplicates Z: 6 3.513 1.659 -0.260 0.820 1.000 0.800 CB 0.969 Z: 10 12.475 1.730 0.798 0.584 1.000 0.667 CB 1.234 9 residues pruned to eliminate duplicates Z: 9 12.155 2.003 0.212 0.661 0.875 0.625 O 1.743 9 residues pruned to eliminate duplicates 7 1.306 1.057 0.569 0.278 0.833 0.667 N 0.495 ? Z: 11 6.529 1.423 0.633 0.308 0.900 0.400 C 1.222 11 residues pruned to eliminate duplicates Z: 18 11.749 1.782 0.451 0.437 0.824 0.588 CB 1.428 18 residues pruned to eliminate duplicates Z: 7 9.196 1.713 0.509 0.846 0.833 0.667 CB 1.295 7 residues pruned to eliminate duplicates Z: 17 4.912 1.492 0.406 0.329 0.562 0.438 CB 1.255 Z: 6 4.070 1.664 0.372 0.629 0.800 0.800 CB 0.882 Z: 6 10.700 1.987 0.583 0.470 1.000 0.600 CA 1.569 Z: 6 7.518 1.868 0.374 0.513 1.000 0.800 CA 1.294 6 residues pruned to eliminate duplicates Z: 19 20.699 2.089 0.393 0.643 0.889 0.778 CB 1.649 19 residues pruned to eliminate duplicates Z: 8 4.242 1.598 0.130 0.606 0.857 0.714 N 0.937 Z: 11 7.372 1.708 0.341 0.388 0.800 0.600 CB 1.433 Z: 11 25.705 2.221 0.500 0.903 1.000 0.800 CB 1.739 11 residues pruned to eliminate duplicates Z: 7 6.240 1.479 0.335 0.855 1.000 0.667 CB 0.952 7 residues pruned to eliminate duplicates Z: 6 4.609 1.494 0.198 0.765 1.000 0.600 CB 0.911 Z: 7 11.707 1.969 0.229 0.722 1.000 0.667 CA 1.616 7 residues pruned to eliminate duplicates Z: 7 7.774 1.767 0.573 0.543 0.833 0.500 N 1.314 Z: 9 2.953 1.465 0.309 0.331 0.625 0.500 CA 1.048 9 residues pruned to eliminate duplicates Z: 16 6.716 1.651 0.374 0.321 0.667 0.400 N 1.397 9 residues pruned to eliminate duplicates Z: 20 11.393 1.841 0.309 0.672 0.947 0.684 CB 0.976 20 residues pruned to eliminate duplicates Z: 16 4.921 1.609 0.156 0.301 0.800 0.467 CB 1.066 16 residues pruned to eliminate duplicates Z: 14 34.486 2.094 0.936 0.891 1.000 0.846 CB 1.696 19 residues pruned to eliminate duplicates Z: 13 23.937 2.176 0.631 0.842 0.917 0.750 CA 1.583 13 residues pruned to eliminate duplicates Z: 9 12.285 1.935 0.074 0.900 1.000 1.000 CA 1.493 10 residues pruned to eliminate duplicates Z: 10 4.393 1.700 0.497 0.229 0.667 0.556 CB 1.184 9 residues pruned to eliminate duplicates Z: 29 16.353 1.943 0.450 0.573 0.821 0.750 CB 1.244 29 residues pruned to eliminate duplicates Z: 18 15.746 1.880 0.582 0.529 0.882 0.706 N 1.415 18 residues pruned to eliminate duplicates Z: 14 15.183 2.068 0.654 0.614 0.846 0.538 CB 1.305 14 residues pruned to eliminate duplicates Z: 11 4.043 1.583 0.016 0.443 0.900 0.600 CB 0.937 11 residues pruned to eliminate duplicates Z: 10 9.207 1.751 0.551 0.456 0.889 0.444 CB 1.330 9 residues pruned to eliminate duplicates Z: 10 8.133 1.661 0.927 0.522 0.778 0.778 N 1.066 Z: 9 9.969 1.964 0.475 0.823 0.750 0.375 CB 1.226 9 residues pruned to eliminate duplicates Z: 18 8.991 1.738 0.289 0.548 0.824 0.471 CA 1.127 18 residues pruned to eliminate duplicates Z: 6 7.562 1.814 0.786 0.632 0.800 0.800 CB 1.153 Z: 11 8.358 1.883 0.463 0.718 0.900 0.700 CB 0.875 11 residues pruned to eliminate duplicates Z: 9 3.890 1.486 0.266 0.291 0.875 0.625 C 1.057 6 residues pruned to eliminate duplicates Z: 23 14.142 1.927 0.260 0.489 0.864 0.591 CB 1.453 20 residues pruned to eliminate duplicates Z: 6 2.916 1.389 0.359 0.299 1.000 0.600 N 0.865 6 1.306 1.151 0.814 0.401 0.600 0.400 CB 0.518 ? Z: 8 10.692 1.815 0.851 0.612 0.857 0.857 CA 1.262 8 residues pruned to eliminate duplicates Z: 11 19.729 2.020 0.514 0.803 1.000 0.800 CB 1.565 11 residues pruned to eliminate duplicates Z: 16 31.829 2.200 0.803 0.873 1.000 0.600 CB 1.509 15 residues pruned to eliminate duplicates Z: 11 4.901 1.799 0.308 0.469 0.600 0.500 CB 1.133 11 residues pruned to eliminate duplicates Z: 8 7.738 1.815 0.511 0.645 0.857 0.857 CA 1.086 8 residues pruned to eliminate duplicates Z: 12 6.508 1.673 0.277 0.298 0.909 0.455 CB 1.266 8 residues pruned to eliminate duplicates 6 1.574 1.462 0.031 0.296 0.600 0.400 CB 0.978 ? Z: 9 9.157 1.862 0.659 0.484 0.875 0.625 CB 1.217 9 residues pruned to eliminate duplicates Z: 15 20.942 1.952 0.700 0.726 1.000 0.714 CB 1.375 15 residues pruned to eliminate duplicates Z: 12 8.007 1.626 0.484 0.571 0.909 0.818 CB 1.028 24 residues pruned to eliminate duplicates Z: 8 7.697 1.841 0.484 0.543 0.857 0.571 CB 1.191 8 residues pruned to eliminate duplicates Z: 25 26.013 2.022 0.740 0.751 0.958 0.833 CB 1.259 25 residues pruned to eliminate duplicates Z: 12 6.175 1.738 0.355 0.356 0.727 0.455 CB 1.270 12 residues pruned to eliminate duplicates Z: 7 3.803 1.639 -0.032 0.456 1.000 0.833 CB 1.024 Z: 8 10.624 1.803 0.519 0.791 1.000 0.714 CB 1.135 7 residues pruned to eliminate duplicates Z: 6 2.250 1.284 -0.001 0.565 0.800 0.800 CA 0.921 Z: 8 19.084 2.209 0.470 0.882 1.000 0.714 CA 1.607 9 residues pruned to eliminate duplicates Z: 6 2.578 1.399 0.236 0.322 0.800 0.600 CA 1.015 Z: 6 3.993 1.424 0.672 0.716 0.600 0.400 N 1.028 6 residues pruned to eliminate duplicates Z: 9 4.715 1.666 0.147 0.363 0.750 0.500 CB 1.348 6 residues pruned to eliminate duplicates Z: 13 4.697 1.505 0.135 0.277 0.833 0.333 O 1.226 Z: 6 5.451 1.816 0.139 0.838 0.800 0.800 CB 1.101 Z: 8 13.707 1.935 0.654 0.733 1.000 0.714 CB 1.313 14 residues pruned to eliminate duplicates Z: 11 22.777 2.193 0.818 0.903 0.900 0.400 CB 1.430 11 residues pruned to eliminate duplicates Z: 10 10.259 1.975 0.341 0.628 0.889 0.778 CB 1.288 10 residues pruned to eliminate duplicates Z: 6 3.007 1.520 0.235 0.483 0.800 0.400 CB 0.911 Z: 14 22.980 2.220 0.445 0.758 0.923 0.692 CA 1.711 14 residues pruned to eliminate duplicates 9 1.940 1.508 0.227 0.197 0.625 0.375 CB 0.851 ? Z: 14 19.216 2.030 1.100 0.528 0.846 0.462 CA 1.438 14 residues pruned to eliminate duplicates Z: 7 6.686 1.920 0.519 0.711 0.667 0.667 CA 1.159 7 residues pruned to eliminate duplicates Z: 33 18.662 1.899 0.301 0.531 0.906 0.688 CB 1.430 33 residues pruned to eliminate duplicates Z: 10 4.267 1.549 0.223 0.541 0.778 0.667 CB 0.927 7 residues pruned to eliminate duplicates Z: 7 2.753 1.487 0.471 0.293 0.667 0.333 CB 0.972 Z: 10 7.524 1.684 0.413 0.425 0.889 0.444 CB 1.282 8 residues pruned to eliminate duplicates Z: 11 8.518 1.738 0.741 0.455 0.800 0.400 CB 1.166 11 residues pruned to eliminate duplicates Z: 14 14.046 1.941 0.647 0.501 0.846 0.769 CA 1.438 22 residues pruned to eliminate duplicates Z: 25 15.820 1.907 0.333 0.518 0.917 0.667 CB 1.361 25 residues pruned to eliminate duplicates Z: 6 2.362 1.553 0.088 0.577 0.800 0.400 CB 0.726 Z: 15 17.672 1.930 0.610 0.792 1.000 0.714 CB 1.176 15 residues pruned to eliminate duplicates Z: 9 8.500 1.501 0.426 0.856 0.875 0.750 CA 1.183 9 residues pruned to eliminate duplicates Z: 10 13.350 1.946 0.815 0.852 0.889 0.333 CB 1.048 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.771 1.700 0.418 0.194 0.800 0.600 CB 1.261 5 residues pruned to eliminate duplicates Z: 6 4.287 1.509 0.632 0.339 1.000 0.400 CB 0.928 Z: 6 3.870 1.301 0.762 0.346 1.000 0.600 O 0.892 5 residues pruned to eliminate duplicates Z: 6 3.805 1.678 0.134 0.297 0.800 0.400 O 1.402 6 residues pruned to eliminate duplicates Z: 9 9.504 1.817 0.526 0.538 0.875 0.750 CB 1.334 9 residues pruned to eliminate duplicates Z: 6 6.606 1.610 0.740 0.317 1.000 0.600 N 1.291 Z: 7 5.559 1.557 0.469 0.463 1.000 0.500 N 1.030 14 residues pruned to eliminate duplicates Z: 6 4.266 1.506 0.622 0.286 0.800 0.200 CB 1.243 4 residues pruned to eliminate duplicates Z: 7 6.419 1.651 0.501 0.427 1.000 0.667 N 1.142 8 residues pruned to eliminate duplicates Z: 14 24.871 2.208 0.508 0.745 1.000 0.846 CA 1.664 14 residues pruned to eliminate duplicates Z: 19 26.809 2.175 0.654 0.659 0.889 0.611 CB 1.705 19 residues pruned to eliminate duplicates Z: 13 24.317 2.190 0.824 0.837 0.917 0.750 CA 1.433 12 residues pruned to eliminate duplicates Z: 13 26.038 2.154 0.885 0.833 0.917 0.500 CA 1.515 13 residues pruned to eliminate duplicates Z: 19 26.384 2.119 0.540 0.707 0.944 0.667 CA 1.672 19 residues pruned to eliminate duplicates Z: 18 30.511 2.198 0.735 0.741 0.941 0.529 CB 1.661 17 residues pruned to eliminate duplicates Z: 13 27.257 2.175 0.677 0.867 1.000 0.750 CA 1.579 13 residues pruned to eliminate duplicates Z: 17 31.857 2.192 0.859 0.777 0.938 0.625 CA 1.632 19 residues pruned to eliminate duplicates Z: 13 25.835 2.174 0.984 0.846 0.917 0.583 CA 1.402 14 residues pruned to eliminate duplicates Z: 13 28.202 2.198 0.915 0.853 0.917 0.583 CA 1.560 13 residues pruned to eliminate duplicates Z: 13 31.961 2.200 1.174 0.829 0.917 0.667 CA 1.584 13 residues pruned to eliminate duplicates Z: 13 33.041 2.182 0.998 0.884 1.000 0.833 CA 1.581 13 residues pruned to eliminate duplicates Z: 7 3.971 1.525 0.387 0.375 0.833 0.333 N 1.051 7 residues pruned to eliminate duplicates Z: 14 11.510 1.853 0.549 0.418 0.846 0.615 CB 1.433 14 residues pruned to eliminate duplicates Z: 6 3.186 1.509 0.669 0.273 0.800 0.600 CA 0.915 6 residues pruned to eliminate duplicates Z: 14 15.237 1.948 0.727 0.469 0.846 0.615 CB 1.533 14 residues pruned to eliminate duplicates Z: 13 15.578 1.867 0.474 0.701 0.917 0.500 N 1.484 13 residues pruned to eliminate duplicates Z: 6 8.199 1.965 0.800 0.720 0.800 0.600 CB 1.062 6 residues pruned to eliminate duplicates Z: 13 16.487 1.879 0.680 0.688 0.833 0.583 CA 1.523 13 residues pruned to eliminate duplicates Z: 12 21.379 2.014 0.600 0.872 1.000 0.727 CB 1.458 12 residues pruned to eliminate duplicates Z: 12 18.866 1.835 0.755 0.853 1.000 0.909 CA 1.305 12 residues pruned to eliminate duplicates Z: 13 15.617 1.881 0.572 0.759 0.917 0.667 CB 1.321 13 residues pruned to eliminate duplicates Z: 12 19.669 1.888 0.844 0.724 1.000 0.636 N 1.391 12 residues pruned to eliminate duplicates Z: 13 15.664 1.903 0.456 0.688 0.917 0.417 CB 1.499 13 residues pruned to eliminate duplicates Z: 11 18.533 1.939 0.832 0.715 0.900 0.400 CB 1.509 11 residues pruned to eliminate duplicates Z: 6 6.220 1.863 0.156 0.646 1.000 0.600 CB 1.127 Z: 14 30.080 2.097 0.635 0.906 1.000 0.615 CB 1.731 16 residues pruned to eliminate duplicates Z: 14 24.957 2.050 0.452 0.876 1.000 0.538 N 1.690 14 residues pruned to eliminate duplicates Z: 13 25.696 2.181 0.782 0.840 0.833 0.667 CB 1.709 13 residues pruned to eliminate duplicates Z: 16 19.404 2.082 0.584 0.664 0.867 0.533 CB 1.506 16 residues pruned to eliminate duplicates Z: 20 23.933 2.003 0.722 0.667 0.947 0.579 CB 1.440 20 residues pruned to eliminate duplicates Z: 14 28.693 2.131 1.036 0.754 0.923 0.462 CB 1.585 14 residues pruned to eliminate duplicates Z: 14 28.558 2.121 0.786 0.834 1.000 0.538 CB 1.567 14 residues pruned to eliminate duplicates Z: 18 29.114 2.110 0.740 0.718 1.000 0.529 CB 1.580 13 residues pruned to eliminate duplicates Z: 14 36.233 2.107 1.016 0.888 1.000 0.462 N 1.704 14 residues pruned to eliminate duplicates Z: 13 25.988 2.091 0.687 0.829 1.000 0.917 CB 1.600 13 residues pruned to eliminate duplicates Z: 19 30.959 2.050 0.816 0.745 0.944 0.389 CA 1.667 19 residues pruned to eliminate duplicates Z: 18 34.576 2.121 0.927 0.740 1.000 0.824 CA 1.654 18 residues pruned to eliminate duplicates Z: 18 25.873 1.851 0.948 0.723 1.000 0.471 CA 1.423 18 residues pruned to eliminate duplicates Z: 18 32.701 2.095 0.921 0.726 1.000 0.647 CA 1.608 18 residues pruned to eliminate duplicates Z: 6 2.975 1.313 1.065 0.410 1.000 0.600 CA 0.539 6 residues pruned to eliminate duplicates Z: 7 4.595 1.518 0.930 0.400 0.667 0.500 CB 1.067 7 residues pruned to eliminate duplicates Z: 18 25.103 2.061 0.541 0.716 1.000 0.647 CA 1.577 18 residues pruned to eliminate duplicates Z: 19 21.284 1.982 0.693 0.670 0.833 0.444 CB 1.533 19 residues pruned to eliminate duplicates Z: 11 10.158 1.916 0.346 0.567 0.900 0.600 CB 1.298 11 residues pruned to eliminate duplicates Z: 12 9.707 1.855 0.371 0.564 0.818 0.636 CB 1.322 12 residues pruned to eliminate duplicates Z: 13 10.519 1.774 0.269 0.519 1.000 0.500 CB 1.324 13 residues pruned to eliminate duplicates Z: 14 11.723 1.768 0.464 0.509 1.000 0.462 CB 1.245 14 residues pruned to eliminate duplicates Z: 17 10.277 1.865 0.244 0.494 0.938 0.562 CB 1.188 17 residues pruned to eliminate duplicates Z: 11 12.219 1.888 0.362 0.667 0.900 0.700 CB 1.431 11 residues pruned to eliminate duplicates Z: 6 4.646 1.982 0.435 0.251 0.800 0.800 CB 1.216 6 residues pruned to eliminate duplicates Z: 19 11.724 1.790 0.413 0.509 0.944 0.667 CB 1.147 19 residues pruned to eliminate duplicates Z: 10 10.352 1.813 0.476 0.567 0.889 0.667 CA 1.360 10 residues pruned to eliminate duplicates Z: 25 13.200 1.798 0.553 0.449 0.833 0.625 CB 1.220 25 residues pruned to eliminate duplicates Z: 17 18.468 1.883 0.636 0.611 0.938 0.750 CB 1.440 18 residues pruned to eliminate duplicates Z: 6 4.605 1.710 0.702 0.393 1.000 0.400 CA 0.792 Z: 6 4.755 1.572 0.322 0.392 1.000 0.800 N 1.147 Z: 12 14.972 2.056 0.485 0.624 1.000 0.909 CB 1.316 12 residues pruned to eliminate duplicates Z: 30 26.307 2.051 0.669 0.547 0.931 0.690 CA 1.465 34 residues pruned to eliminate duplicates Z: 12 21.517 2.079 0.898 0.757 1.000 0.545 CB 1.308 12 residues pruned to eliminate duplicates Z: 14 24.376 2.118 1.233 0.576 0.923 0.538 CB 1.439 11 residues pruned to eliminate duplicates Z: 12 15.783 2.042 0.779 0.690 0.909 0.545 CB 1.211 12 residues pruned to eliminate duplicates Z: 14 22.326 2.170 0.942 0.591 0.923 0.462 CB 1.459 14 residues pruned to eliminate duplicates Z: 19 20.249 1.951 0.807 0.602 0.944 0.667 CB 1.301 19 residues pruned to eliminate duplicates Z: 15 22.000 2.048 0.931 0.612 1.000 0.500 CA 1.337 15 residues pruned to eliminate duplicates Z: 15 18.322 2.046 0.579 0.659 0.929 0.571 CA 1.409 15 residues pruned to eliminate duplicates Z: 15 18.190 2.094 0.860 0.557 0.857 0.643 CB 1.377 15 residues pruned to eliminate duplicates Z: 13 19.027 2.166 0.721 0.620 0.833 0.667 CA 1.579 13 residues pruned to eliminate duplicates Z: 13 15.832 2.152 0.923 0.525 0.833 0.583 CB 1.293 13 residues pruned to eliminate duplicates Z: 16 13.638 1.911 0.516 0.504 0.933 0.533 CB 1.297 16 residues pruned to eliminate duplicates Z: 9 9.764 1.932 0.455 0.515 0.875 0.500 CA 1.382 9 residues pruned to eliminate duplicates Z: 13 11.293 1.861 0.498 0.446 0.917 0.583 CB 1.349 8 residues pruned to eliminate duplicates Z: 9 13.163 2.037 0.079 0.897 1.000 1.000 CA 1.516 9 residues pruned to eliminate duplicates Z: 8 9.840 2.167 0.256 0.591 1.000 0.714 CA 1.253 8 residues pruned to eliminate duplicates Z: 13 13.614 2.007 0.228 0.548 1.000 0.667 CA 1.522 13 residues pruned to eliminate duplicates Z: 12 8.827 1.955 0.289 0.405 0.909 0.636 CA 1.284 12 residues pruned to eliminate duplicates Z: 14 12.498 1.904 0.380 0.518 0.923 0.615 CA 1.404 14 residues pruned to eliminate duplicates Z: 17 10.123 1.800 0.371 0.468 0.812 0.562 CA 1.304 17 residues pruned to eliminate duplicates Z: 23 15.367 2.023 0.323 0.496 0.818 0.591 CB 1.503 18 residues pruned to eliminate duplicates Z: 12 10.848 2.012 0.368 0.597 0.909 0.545 CB 1.192 12 residues pruned to eliminate duplicates Z: 22 15.247 1.900 0.442 0.480 1.000 0.714 CB 1.239 22 residues pruned to eliminate duplicates Z: 9 13.401 1.997 0.349 0.778 1.000 0.875 CB 1.377 9 residues pruned to eliminate duplicates Z: 16 16.880 2.031 0.704 0.555 0.933 0.733 CB 1.279 16 residues pruned to eliminate duplicates Z: 8 16.053 2.108 0.591 0.820 1.000 0.857 CB 1.370 8 residues pruned to eliminate duplicates Z: 29 19.852 1.996 0.494 0.489 0.893 0.536 CB 1.425 29 residues pruned to eliminate duplicates Z: 8 21.136 2.158 1.019 0.785 1.000 0.571 CB 1.427 8 residues pruned to eliminate duplicates Z: 29 20.454 1.999 0.498 0.499 0.893 0.571 CA 1.447 29 residues pruned to eliminate duplicates Z: 10 17.488 2.043 0.763 0.606 1.000 0.778 CB 1.463 10 residues pruned to eliminate duplicates Z: 18 16.101 1.957 0.503 0.532 0.941 0.588 CB 1.367 18 residues pruned to eliminate duplicates Z: 19 13.331 1.844 0.711 0.507 0.833 0.556 CB 1.187 15 residues pruned to eliminate duplicates Z: 6 3.527 1.873 -0.065 0.325 0.800 0.600 C 1.364 6 residues pruned to eliminate duplicates Z: 26 19.279 1.925 0.494 0.466 0.960 0.560 CA 1.446 26 residues pruned to eliminate duplicates Z: 11 18.465 2.239 0.551 0.756 0.900 0.800 CA 1.487 11 residues pruned to eliminate duplicates Z: 25 17.000 1.991 0.356 0.515 0.917 0.583 CA 1.382 25 residues pruned to eliminate duplicates Z: 11 12.382 2.200 0.357 0.726 0.800 0.800 CA 1.337 11 residues pruned to eliminate duplicates Z: 22 16.166 1.986 0.365 0.518 0.905 0.762 CA 1.413 22 residues pruned to eliminate duplicates Z: 21 15.769 2.028 0.336 0.602 0.900 0.750 CA 1.312 21 residues pruned to eliminate duplicates Z: 11 11.184 1.910 0.173 0.839 1.000 0.900 CA 1.179 11 residues pruned to eliminate duplicates Z: 25 20.447 1.923 0.580 0.547 0.958 0.667 CA 1.369 25 residues pruned to eliminate duplicates Z: 12 15.526 2.098 0.367 0.772 0.909 0.636 CB 1.412 12 residues pruned to eliminate duplicates Z: 23 16.679 1.970 0.478 0.536 0.909 0.636 CB 1.298 23 residues pruned to eliminate duplicates Z: 26 18.211 1.953 0.501 0.550 0.920 0.640 CB 1.286 26 residues pruned to eliminate duplicates Z: 23 19.567 2.036 0.444 0.598 0.955 0.636 CA 1.354 23 residues pruned to eliminate duplicates Z: 28 20.527 1.941 0.544 0.510 0.926 0.556 CB 1.409 28 residues pruned to eliminate duplicates Z: 12 9.769 1.909 0.285 0.446 1.000 0.364 CB 1.269 12 residues pruned to eliminate duplicates Z: 26 18.740 1.972 0.630 0.449 0.880 0.560 CB 1.396 26 residues pruned to eliminate duplicates Z: 25 16.401 1.962 0.354 0.522 0.917 0.667 CA 1.345 25 residues pruned to eliminate duplicates Z: 11 7.314 1.758 0.145 0.478 1.000 0.500 CB 1.176 11 residues pruned to eliminate duplicates Z: 23 16.873 1.964 0.494 0.611 0.818 0.545 CA 1.348 23 residues pruned to eliminate duplicates Z: 29 17.142 1.918 0.381 0.519 0.893 0.607 CB 1.344 26 residues pruned to eliminate duplicates Z: 6 6.574 1.627 0.306 0.799 1.000 0.800 CB 1.066 5 residues pruned to eliminate duplicates Z: 7 6.870 1.563 0.580 0.675 1.000 0.500 CA 0.966 7 residues pruned to eliminate duplicates Z: 6 6.636 1.629 0.441 0.764 1.000 0.600 CA 1.000 6 residues pruned to eliminate duplicates Z: 19 11.429 1.800 0.332 0.486 0.833 0.611 N 1.367 19 residues pruned to eliminate duplicates Z: 22 18.604 1.902 0.623 0.611 0.905 0.571 CB 1.308 22 residues pruned to eliminate duplicates Z: 22 18.955 1.935 0.638 0.592 0.857 0.619 CB 1.395 22 residues pruned to eliminate duplicates Z: 13 15.174 1.965 0.521 0.494 0.917 0.583 CB 1.608 13 residues pruned to eliminate duplicates Z: 22 16.887 1.885 0.483 0.583 0.857 0.667 CB 1.420 22 residues pruned to eliminate duplicates Z: 16 15.524 1.987 0.575 0.608 0.733 0.667 CA 1.576 16 residues pruned to eliminate duplicates Z: 14 17.073 1.964 0.569 0.598 0.846 0.615 CA 1.653 14 residues pruned to eliminate duplicates Z: 13 8.711 1.740 0.508 0.444 0.750 0.417 CB 1.353 13 residues pruned to eliminate duplicates Z: 16 8.565 1.735 0.478 0.430 0.800 0.600 CB 1.160 16 residues pruned to eliminate duplicates Z: 7 9.900 1.819 0.869 0.503 0.833 0.500 N 1.422 7 residues pruned to eliminate duplicates Z: 43 20.570 1.925 0.307 0.547 0.833 0.571 CB 1.446 43 residues pruned to eliminate duplicates Z: 11 7.385 2.025 0.216 0.467 0.700 0.600 CB 1.402 11 residues pruned to eliminate duplicates Z: 19 16.495 1.999 0.238 0.642 0.944 0.722 CB 1.456 19 residues pruned to eliminate duplicates Z: 23 13.590 1.990 0.265 0.448 0.864 0.591 CB 1.406 23 residues pruned to eliminate duplicates Z: 19 19.623 1.988 0.371 0.634 0.889 0.778 CB 1.683 19 residues pruned to eliminate duplicates Z: 16 21.941 2.245 0.349 0.649 1.000 0.733 CB 1.628 16 residues pruned to eliminate duplicates Z: 38 24.378 1.990 0.450 0.583 0.919 0.676 CB 1.396 38 residues pruned to eliminate duplicates Z: 24 17.973 1.981 0.334 0.539 0.913 0.609 CB 1.495 24 residues pruned to eliminate duplicates Z: 18 19.750 2.070 0.354 0.567 1.000 0.529 CB 1.602 18 residues pruned to eliminate duplicates Z: 21 17.918 1.977 0.303 0.527 0.950 0.800 CB 1.594 21 residues pruned to eliminate duplicates Z: 24 19.714 1.851 0.398 0.562 0.957 0.565 N 1.563 24 residues pruned to eliminate duplicates Z: 18 21.426 2.086 0.306 0.609 1.000 0.588 CB 1.720 18 residues pruned to eliminate duplicates Z: 22 18.575 1.897 0.439 0.525 0.905 0.571 CB 1.602 22 residues pruned to eliminate duplicates Z: 27 18.805 1.895 0.429 0.543 0.885 0.654 CB 1.476 27 residues pruned to eliminate duplicates Z: 20 17.576 1.929 0.408 0.581 0.947 0.684 CB 1.450 20 residues pruned to eliminate duplicates Z: 26 15.314 2.002 0.311 0.428 0.880 0.600 CB 1.429 26 residues pruned to eliminate duplicates Z: 24 16.067 2.001 0.321 0.444 0.913 0.478 CB 1.471 24 residues pruned to eliminate duplicates Z: 22 16.165 1.945 0.360 0.451 0.905 0.571 CA 1.551 22 residues pruned to eliminate duplicates Z: 22 17.160 1.904 0.362 0.499 1.000 0.762 CA 1.445 22 residues pruned to eliminate duplicates Z: 19 22.038 2.091 0.393 0.549 1.000 0.944 CA 1.701 19 residues pruned to eliminate duplicates Z: 38 23.087 2.035 0.327 0.538 0.946 0.649 CB 1.431 38 residues pruned to eliminate duplicates Z: 33 25.042 2.088 0.368 0.561 0.938 0.688 CA 1.559 33 residues pruned to eliminate duplicates Z: 37 25.463 2.058 0.444 0.533 0.944 0.694 CB 1.465 37 residues pruned to eliminate duplicates Z: 33 25.410 2.052 0.509 0.516 0.938 0.438 CA 1.523 33 residues pruned to eliminate duplicates Z: 23 12.074 1.898 0.322 0.500 0.818 0.409 CB 1.254 23 residues pruned to eliminate duplicates Z: 37 29.092 2.058 0.700 0.657 0.889 0.583 CB 1.347 37 residues pruned to eliminate duplicates Z: 12 21.323 2.011 0.893 0.879 1.000 0.545 CA 1.225 12 residues pruned to eliminate duplicates Z: 33 25.935 2.053 0.515 0.569 0.938 0.719 CB 1.471 33 residues pruned to eliminate duplicates Z: 36 26.682 2.021 0.505 0.524 0.943 0.657 CB 1.536 36 residues pruned to eliminate duplicates Z: 36 25.980 2.054 0.484 0.551 0.943 0.743 CB 1.453 36 residues pruned to eliminate duplicates Z: 38 25.291 2.053 0.498 0.548 0.919 0.676 CB 1.404 38 residues pruned to eliminate duplicates Z: 16 20.082 2.100 0.525 0.680 0.933 0.667 CA 1.471 16 residues pruned to eliminate duplicates Z: 18 14.404 2.011 0.462 0.555 0.882 0.588 CA 1.276 18 residues pruned to eliminate duplicates Z: 18 16.018 1.976 0.551 0.609 0.882 0.588 CA 1.295 18 residues pruned to eliminate duplicates Z: 36 24.304 1.979 0.516 0.519 0.943 0.714 CA 1.425 36 residues pruned to eliminate duplicates Z: 46 34.354 2.076 0.617 0.636 0.867 0.644 CB 1.550 46 residues pruned to eliminate duplicates Z: 19 24.189 2.062 0.827 0.765 0.833 0.667 CA 1.435 19 residues pruned to eliminate duplicates Z: 15 28.932 2.283 0.707 0.917 0.929 0.857 CB 1.509 15 residues pruned to eliminate duplicates Z: 25 25.649 2.051 0.805 0.737 1.000 0.625 CB 1.144 25 residues pruned to eliminate duplicates Z: 29 31.237 2.113 0.751 0.625 1.000 0.643 CB 1.419 41 residues pruned to eliminate duplicates Z: 47 34.812 2.077 0.738 0.655 0.913 0.565 CB 1.348 47 residues pruned to eliminate duplicates Z: 25 22.348 2.044 0.567 0.746 0.958 0.667 CB 1.193 25 residues pruned to eliminate duplicates Z: 43 29.652 2.076 0.587 0.636 0.881 0.571 CB 1.388 43 residues pruned to eliminate duplicates Z: 25 27.579 2.065 0.747 0.768 1.000 0.792 CB 1.231 25 residues pruned to eliminate duplicates Z: 35 26.019 2.027 0.660 0.615 0.882 0.706 CB 1.348 35 residues pruned to eliminate duplicates Z: 21 25.333 2.158 0.789 0.699 0.900 0.700 CB 1.360 21 residues pruned to eliminate duplicates Z: 25 23.518 2.079 0.697 0.701 0.917 0.708 CB 1.235 25 residues pruned to eliminate duplicates Z: 24 26.022 2.068 0.758 0.759 0.957 0.739 CB 1.238 24 residues pruned to eliminate duplicates Z: 24 26.900 2.080 0.798 0.729 1.000 0.696 CB 1.220 24 residues pruned to eliminate duplicates Z: 43 29.015 2.113 0.588 0.653 0.833 0.524 CB 1.388 43 residues pruned to eliminate duplicates Z: 25 23.232 2.045 0.695 0.698 0.958 0.667 CB 1.191 25 residues pruned to eliminate duplicates Z: 25 23.676 2.071 0.592 0.721 0.958 0.667 CB 1.253 25 residues pruned to eliminate duplicates Z: 50 31.646 2.033 0.575 0.642 0.918 0.531 CB 1.346 50 residues pruned to eliminate duplicates Z: 23 22.231 2.089 0.637 0.635 0.818 0.636 CB 1.492 23 residues pruned to eliminate duplicates Z: 41 34.986 2.159 0.501 0.676 0.950 0.650 CB 1.527 41 residues pruned to eliminate duplicates Z: 47 35.747 2.071 0.594 0.658 0.935 0.587 CB 1.475 47 residues pruned to eliminate duplicates Z: 20 29.084 2.131 0.508 0.760 0.947 0.632 CB 1.740 20 residues pruned to eliminate duplicates Z: 23 23.299 2.088 0.497 0.652 0.864 0.636 CB 1.598 23 residues pruned to eliminate duplicates Z: 21 27.845 2.168 0.559 0.681 0.900 0.700 CB 1.733 21 residues pruned to eliminate duplicates Z: 22 24.653 2.085 0.624 0.677 0.905 0.619 CB 1.491 22 residues pruned to eliminate duplicates Z: 23 21.705 2.060 0.568 0.621 0.864 0.682 CB 1.481 23 residues pruned to eliminate duplicates Z: 24 24.625 2.067 0.706 0.610 0.826 0.696 CB 1.588 24 residues pruned to eliminate duplicates Z: 22 26.254 2.150 0.622 0.675 0.857 0.714 CB 1.630 22 residues pruned to eliminate duplicates Z: 20 24.955 2.168 0.587 0.665 0.895 0.579 CB 1.597 20 residues pruned to eliminate duplicates Z: 20 29.139 2.171 0.787 0.713 0.895 0.632 CB 1.587 20 residues pruned to eliminate duplicates Z: 24 23.092 2.073 0.565 0.618 0.870 0.696 CB 1.526 24 residues pruned to eliminate duplicates Z: 22 23.100 2.085 0.544 0.668 0.857 0.571 CB 1.564 22 residues pruned to eliminate duplicates Z: 30 19.681 1.919 0.513 0.500 0.862 0.517 CB 1.460 30 residues pruned to eliminate duplicates Z: 41 25.810 2.072 0.443 0.562 0.900 0.625 CB 1.428 41 residues pruned to eliminate duplicates Z: 22 25.945 2.107 0.490 0.652 0.952 0.714 CB 1.643 22 residues pruned to eliminate duplicates Z: 24 26.579 2.075 0.676 0.662 0.913 0.652 CB 1.502 24 residues pruned to eliminate duplicates Z: 23 27.018 2.125 0.666 0.643 0.909 0.591 CB 1.566 23 residues pruned to eliminate duplicates Z: 22 28.246 2.156 0.713 0.671 0.905 0.619 CB 1.576 22 residues pruned to eliminate duplicates 294 residues left after pruning, divided into chains as follows: A: 11 B: 6 C: 10 D: 10 E: 15 F: 24 G: 11 H: 6 I: 19 J: 31 K: 25 L: 31 M: 6 N: 89 CC for partial structure against native data = 24.42 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.461, Connect. = 0.672 for dens.mod. cycle 1 = 0.300, Contrast = 0.531, Connect. = 0.701 for dens.mod. cycle 2 = 0.300, Contrast = 0.599, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.597, Connect. = 0.738 for dens.mod. cycle 4 = 0.300, Contrast = 0.598, Connect. = 0.741 for dens.mod. cycle 5 = 0.300, Contrast = 0.596, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.596, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.595, Connect. = 0.747 for dens.mod. cycle 8 = 0.300, Contrast = 0.595, Connect. = 0.748 for dens.mod. cycle 9 = 0.300, Contrast = 0.594, Connect. = 0.749 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 490 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 28.081 2.273 0.689 0.921 0.929 0.857 CB 1.482 B: 15 35.629 2.268 0.892 0.943 1.000 1.000 CB 1.538 15 residues pruned to eliminate duplicates C: 10 16.222 1.989 0.644 0.582 1.000 0.778 CB 1.528 D: 12 29.389 2.277 0.609 0.901 1.000 0.909 CA 1.726 E: 16 29.627 2.226 0.508 0.939 1.000 0.867 CA 1.584 15 residues pruned to eliminate duplicates F: 13 25.631 2.238 0.645 0.853 1.000 0.833 CA 1.485 13 residues pruned to eliminate duplicates G: 9 17.194 2.141 0.611 0.827 1.000 0.750 CA 1.328 H: 11 9.817 1.903 0.443 0.449 0.900 0.600 CA 1.323 I: 13 21.997 2.002 0.590 0.843 1.000 0.833 CB 1.485 J: 9 12.139 1.964 0.106 0.777 1.000 0.750 N 1.547 K: 18 22.779 2.140 0.365 0.730 0.941 0.706 CA 1.634 13 residues pruned to eliminate duplicates L: 21 32.286 2.140 0.691 0.744 0.950 0.700 CB 1.689 24 residues pruned to eliminate duplicates M: 10 12.994 2.125 0.288 0.903 1.000 1.000 CA 1.128 N: 13 16.244 1.966 0.486 0.669 1.000 0.750 CA 1.373 9 residues pruned to eliminate duplicates O: 9 6.415 1.795 0.440 0.408 0.750 0.625 CA 1.289 P: 13 13.350 2.031 0.391 0.431 0.917 0.667 CA 1.598 13 residues pruned to eliminate duplicates Q: 14 20.691 2.035 0.401 0.889 0.923 0.923 CB 1.570 R: 10 14.339 1.995 0.603 0.847 0.889 0.667 CA 1.249 10 residues pruned to eliminate duplicates S: 13 25.357 2.182 0.725 0.916 1.000 1.000 CA 1.374 13 residues pruned to eliminate duplicates T: 13 25.343 2.178 0.606 0.890 1.000 0.917 CA 1.505 13 residues pruned to eliminate duplicates U: 9 18.426 1.986 0.794 0.669 1.000 0.750 CA 1.564 9 residues pruned to eliminate duplicates V: 15 24.261 1.944 0.591 0.901 1.000 0.929 CA 1.496 14 residues pruned to eliminate duplicates W: 25 16.080 1.999 0.465 0.419 0.750 0.542 CB 1.626 23 residues pruned to eliminate duplicates X: 11 13.076 1.866 0.331 0.717 1.000 0.700 CB 1.367 Y: 13 16.581 1.992 0.232 0.829 0.917 0.667 CB 1.601 13 residues pruned to eliminate duplicates Z: 13 29.312 2.224 0.802 0.902 1.000 0.750 CA 1.506 13 residues pruned to eliminate duplicates Z: 15 26.618 1.991 0.741 0.891 0.929 0.571 CA 1.590 15 residues pruned to eliminate duplicates Z: 8 4.257 1.724 -0.076 0.424 0.857 0.571 CB 1.274 Z: 18 17.669 1.861 0.773 0.503 0.824 0.529 CB 1.573 18 residues pruned to eliminate duplicates Z: 15 11.442 1.898 0.438 0.504 0.857 0.643 CB 1.303 15 residues pruned to eliminate duplicates Z: 9 19.204 1.986 0.614 0.822 1.000 1.000 CA 1.602 9 residues pruned to eliminate duplicates Z: 15 30.435 2.258 0.806 0.934 0.929 0.786 CB 1.498 15 residues pruned to eliminate duplicates Z: 18 12.148 2.001 0.225 0.465 0.765 0.588 CB 1.628 Z: 21 25.027 2.117 0.651 0.713 0.850 0.650 CB 1.553 21 residues pruned to eliminate duplicates Z: 12 29.160 2.304 0.802 0.928 0.909 0.818 CB 1.630 12 residues pruned to eliminate duplicates Z: 16 11.871 1.960 0.516 0.438 0.733 0.600 CB 1.500 16 residues pruned to eliminate duplicates Z: 12 14.230 2.017 0.737 0.736 1.000 0.818 CB 0.990 Z: 7 8.122 1.817 0.328 0.585 1.000 0.500 CB 1.266 Z: 9 14.679 2.358 -0.087 0.904 1.000 1.000 CA 1.716 9 residues pruned to eliminate duplicates Z: 8 6.943 1.780 0.162 0.497 0.857 0.857 O 1.484 8 residues pruned to eliminate duplicates Z: 23 19.214 2.084 0.488 0.671 0.773 0.682 CB 1.460 23 residues pruned to eliminate duplicates Z: 13 12.394 1.975 0.519 0.389 0.833 0.667 CB 1.610 13 residues pruned to eliminate duplicates Z: 12 12.690 1.750 0.470 0.806 1.000 0.818 CB 1.138 11 residues pruned to eliminate duplicates Z: 8 5.696 1.590 0.211 0.441 1.000 0.429 O 1.188 Z: 13 16.056 1.928 0.580 0.767 1.000 0.583 CB 1.201 12 residues pruned to eliminate duplicates Z: 10 21.373 1.931 0.832 0.814 1.000 1.000 N 1.533 9 residues pruned to eliminate duplicates Z: 14 26.867 2.038 0.700 0.866 1.000 0.692 CB 1.574 15 residues pruned to eliminate duplicates Z: 12 30.404 2.220 0.848 0.883 1.000 0.818 CA 1.615 12 residues pruned to eliminate duplicates Z: 13 26.067 2.241 0.675 0.916 0.917 0.667 CB 1.544 13 residues pruned to eliminate duplicates Z: 40 16.167 1.807 0.371 0.480 0.872 0.615 CB 1.223 19 residues pruned to eliminate duplicates Z: 12 29.021 2.294 0.731 0.890 0.909 0.636 CB 1.743 12 residues pruned to eliminate duplicates Z: 10 15.774 2.083 0.143 0.826 1.000 0.889 CB 1.666 10 residues pruned to eliminate duplicates Z: 11 9.253 1.739 0.892 0.606 0.900 0.600 CB 0.893 Z: 12 28.005 2.170 0.659 0.909 1.000 0.545 CB 1.665 13 residues pruned to eliminate duplicates Z: 7 3.707 1.701 -0.019 0.387 0.833 0.333 CB 1.227 Z: 16 22.540 2.186 0.222 0.929 1.000 0.800 CB 1.525 16 residues pruned to eliminate duplicates Z: 7 2.807 1.489 -0.052 0.500 0.833 0.500 CB 0.974 Z: 10 16.735 2.140 0.535 0.768 0.889 0.667 CB 1.506 11 residues pruned to eliminate duplicates Z: 10 16.200 2.036 0.469 0.809 1.000 0.778 CB 1.379 9 residues pruned to eliminate duplicates Z: 13 32.108 2.257 0.817 0.938 1.000 0.750 CB 1.571 13 residues pruned to eliminate duplicates Z: 11 18.074 1.997 0.466 0.847 1.000 0.700 CB 1.449 11 residues pruned to eliminate duplicates Z: 16 27.722 2.246 0.767 0.875 0.933 0.600 CB 1.406 16 residues pruned to eliminate duplicates Z: 10 12.928 2.023 0.234 0.811 1.000 0.778 CA 1.317 10 residues pruned to eliminate duplicates Z: 17 24.266 2.098 0.395 0.907 1.000 0.812 CA 1.473 17 residues pruned to eliminate duplicates Z: 12 26.201 2.236 0.503 0.919 1.000 1.000 CB 1.657 12 residues pruned to eliminate duplicates Z: 35 24.171 2.029 0.443 0.545 0.941 0.618 CB 1.439 50 residues pruned to eliminate duplicates Z: 8 12.715 2.053 0.280 0.866 1.000 0.714 CA 1.340 Z: 10 8.070 1.672 0.734 0.609 0.889 0.667 CB 0.941 10 residues pruned to eliminate duplicates Z: 12 32.717 2.160 0.909 0.931 1.000 0.909 CB 1.673 13 residues pruned to eliminate duplicates Z: 7 11.453 2.006 0.121 0.873 1.000 1.000 CA 1.515 7 residues pruned to eliminate duplicates Z: 15 10.453 1.856 0.536 0.484 0.929 0.500 CB 1.072 8 residues pruned to eliminate duplicates Z: 11 15.388 2.083 0.829 0.709 0.900 0.700 CB 1.175 11 residues pruned to eliminate duplicates Z: 9 19.094 1.958 0.723 0.846 1.000 0.875 N 1.487 9 residues pruned to eliminate duplicates Z: 15 24.194 1.951 0.743 0.881 0.929 0.571 CB 1.482 15 residues pruned to eliminate duplicates Z: 8 19.302 2.226 0.805 0.902 1.000 0.714 CB 1.295 8 residues pruned to eliminate duplicates Z: 8 5.972 1.833 0.509 0.463 1.000 0.857 CB 0.847 8 residues pruned to eliminate duplicates Z: 21 22.118 2.065 0.388 0.637 0.900 0.550 CB 1.686 21 residues pruned to eliminate duplicates Z: 12 14.313 1.785 0.470 0.762 0.909 0.818 N 1.434 12 residues pruned to eliminate duplicates Z: 9 17.173 2.135 0.531 0.819 0.875 0.875 CB 1.610 9 residues pruned to eliminate duplicates Z: 11 12.527 1.776 0.447 0.727 0.900 0.800 CA 1.396 11 residues pruned to eliminate duplicates Z: 9 12.791 1.935 0.334 0.886 1.000 0.750 CB 1.264 8 residues pruned to eliminate duplicates Z: 10 10.339 1.825 0.481 0.594 0.889 0.667 CB 1.311 Z: 22 20.111 2.089 0.428 0.627 0.810 0.667 CB 1.612 22 residues pruned to eliminate duplicates Z: 12 20.443 2.150 0.342 0.899 1.000 0.636 CB 1.527 12 residues pruned to eliminate duplicates Z: 12 4.815 1.797 0.464 0.418 0.818 0.455 CB 0.735 Z: 17 14.464 1.908 0.354 0.631 0.875 0.812 CB 1.414 21 residues pruned to eliminate duplicates Z: 10 4.585 1.830 0.320 0.428 0.889 0.667 CB 0.766 Z: 12 15.984 1.808 0.490 0.855 1.000 0.727 CA 1.320 11 residues pruned to eliminate duplicates Z: 8 16.672 2.193 0.319 0.866 1.000 0.857 CA 1.595 8 residues pruned to eliminate duplicates Z: 12 15.586 1.924 0.417 0.858 0.909 0.818 CA 1.396 11 residues pruned to eliminate duplicates Z: 22 29.486 2.103 0.609 0.707 0.952 0.619 CB 1.654 22 residues pruned to eliminate duplicates Z: 10 4.342 1.750 0.322 0.249 0.778 0.333 CA 1.075 Z: 9 15.345 2.025 0.588 0.592 1.000 0.750 CA 1.545 9 residues pruned to eliminate duplicates Z: 6 5.039 1.843 0.667 0.384 0.600 0.600 CA 1.384 6 residues pruned to eliminate duplicates Z: 14 24.068 2.084 0.634 0.858 1.000 0.923 CA 1.444 14 residues pruned to eliminate duplicates Z: 9 8.829 1.847 0.251 0.840 0.875 0.750 CA 1.152 9 residues pruned to eliminate duplicates Z: 9 14.864 2.070 0.554 0.781 0.875 0.875 CB 1.457 9 residues pruned to eliminate duplicates Z: 17 30.851 2.197 0.894 0.868 0.875 0.625 CB 1.549 17 residues pruned to eliminate duplicates Z: 10 13.934 2.182 0.341 0.894 1.000 0.778 CA 1.139 10 residues pruned to eliminate duplicates Z: 11 12.409 1.863 0.878 0.689 0.900 0.700 CA 1.048 10 residues pruned to eliminate duplicates Z: 11 9.875 1.715 0.368 0.461 1.000 0.500 CB 1.384 8 residues pruned to eliminate duplicates Z: 15 7.171 1.558 0.112 0.395 1.000 0.786 CB 1.235 15 residues pruned to eliminate duplicates Z: 8 7.964 1.855 0.366 0.354 0.857 0.571 CA 1.622 8 residues pruned to eliminate duplicates Z: 15 32.674 2.245 0.998 0.914 1.000 0.857 CB 1.376 15 residues pruned to eliminate duplicates Z: 11 13.640 2.048 0.364 0.857 1.000 0.800 CA 1.138 11 residues pruned to eliminate duplicates Z: 6 4.319 1.625 0.326 0.525 0.800 0.600 CA 1.094 5 residues pruned to eliminate duplicates Z: 7 4.938 1.671 0.896 0.504 0.667 0.667 CB 0.951 Z: 10 13.762 2.031 0.303 0.828 0.889 0.778 CB 1.468 10 residues pruned to eliminate duplicates Z: 14 20.276 2.028 0.268 0.894 1.000 0.846 CA 1.568 14 residues pruned to eliminate duplicates Z: 12 8.713 1.842 0.588 0.635 0.636 0.545 CB 1.244 11 residues pruned to eliminate duplicates Z: 10 8.428 1.816 0.198 0.512 0.889 0.778 CB 1.435 10 residues pruned to eliminate duplicates Z: 21 25.899 2.118 0.677 0.705 0.900 0.700 CB 1.503 21 residues pruned to eliminate duplicates Z: 19 11.197 1.635 0.731 0.465 0.778 0.444 CB 1.242 19 residues pruned to eliminate duplicates Z: 11 4.942 1.541 0.438 0.292 0.900 0.400 CB 0.990 Z: 18 9.039 1.686 0.363 0.489 0.882 0.588 CB 1.094 Z: 9 15.427 2.085 0.404 0.802 0.875 0.625 CA 1.636 11 residues pruned to eliminate duplicates Z: 17 29.053 2.172 0.716 0.898 1.000 0.938 CB 1.394 17 residues pruned to eliminate duplicates Z: 14 24.941 1.946 1.060 0.844 0.923 0.308 CB 1.391 14 residues pruned to eliminate duplicates Z: 11 9.116 1.928 0.421 0.430 0.800 0.800 CB 1.413 11 residues pruned to eliminate duplicates Z: 12 8.914 1.795 0.413 0.502 0.818 0.455 CB 1.292 Z: 6 5.289 1.747 -0.079 0.857 1.000 1.000 CA 1.083 Z: 6 4.497 1.647 0.609 0.299 0.800 0.400 CB 1.188 Z: 7 7.526 1.680 0.434 0.674 1.000 0.667 CB 1.086 Z: 10 15.074 2.029 0.462 0.774 0.889 0.667 CB 1.496 10 residues pruned to eliminate duplicates Z: 7 6.045 1.682 0.588 0.356 0.833 0.500 O 1.296 Z: 7 3.871 1.570 0.468 0.487 0.667 0.500 N 1.042 7 residues pruned to eliminate duplicates Z: 6 2.288 1.651 -0.264 0.679 1.000 0.800 CB 0.714 Z: 15 27.465 2.248 0.670 0.913 0.929 0.786 CB 1.490 15 residues pruned to eliminate duplicates Z: 11 16.713 1.810 0.947 0.900 1.000 0.700 CA 1.071 11 residues pruned to eliminate duplicates Z: 6 11.840 1.688 1.091 0.685 1.000 0.400 CB 1.266 7 residues pruned to eliminate duplicates Z: 30 21.417 1.982 0.609 0.518 0.897 0.552 CB 1.367 30 residues pruned to eliminate duplicates Z: 8 8.244 1.937 0.304 0.381 1.000 0.571 CB 1.400 8 residues pruned to eliminate duplicates Z: 10 11.336 1.830 0.359 0.764 0.889 0.778 CB 1.352 10 residues pruned to eliminate duplicates Z: 7 5.083 1.555 0.537 0.836 1.000 0.833 CB 0.650 7 residues pruned to eliminate duplicates Z: 14 31.117 2.056 0.882 0.899 1.000 0.538 CA 1.595 13 residues pruned to eliminate duplicates Z: 9 5.204 1.867 0.218 0.231 0.875 0.375 CB 1.264 10 residues pruned to eliminate duplicates Z: 27 17.624 1.987 0.475 0.561 0.846 0.692 CA 1.314 32 residues pruned to eliminate duplicates Z: 10 17.031 2.190 0.799 0.895 1.000 0.778 CA 1.033 10 residues pruned to eliminate duplicates Z: 7 6.666 1.822 0.335 0.574 0.667 0.667 N 1.562 7 residues pruned to eliminate duplicates Z: 6 7.732 1.853 0.232 0.743 1.000 0.800 N 1.218 Z: 12 13.172 1.893 0.394 0.890 1.000 0.727 CA 1.083 12 residues pruned to eliminate duplicates Z: 20 17.275 1.909 0.603 0.426 0.895 0.579 N 1.563 20 residues pruned to eliminate duplicates Z: 11 16.766 1.876 0.460 0.822 1.000 0.600 N 1.465 11 residues pruned to eliminate duplicates Z: 16 16.473 1.955 0.464 0.625 1.000 0.733 CB 1.321 9 residues pruned to eliminate duplicates Z: 11 13.491 1.970 0.434 0.838 0.900 0.700 CB 1.254 11 residues pruned to eliminate duplicates Z: 15 15.949 1.951 0.471 0.664 1.000 0.857 CB 1.275 15 residues pruned to eliminate duplicates Z: 7 6.129 1.865 0.089 0.360 1.000 0.333 O 1.433 5 residues pruned to eliminate duplicates Z: 21 12.833 1.720 0.391 0.497 0.950 0.650 CB 1.267 21 residues pruned to eliminate duplicates Z: 6 7.250 1.801 0.720 0.577 0.800 0.600 O 1.215 5 residues pruned to eliminate duplicates 8 1.081 1.408 0.591 0.210 0.714 0.429 CB 0.360 ? Z: 11 16.389 2.031 0.367 0.808 1.000 0.500 CB 1.427 11 residues pruned to eliminate duplicates Z: 14 28.551 2.047 0.903 0.901 1.000 0.615 CA 1.451 14 residues pruned to eliminate duplicates Z: 7 2.817 1.665 0.160 0.436 0.833 0.500 CB 0.763 Z: 6 5.240 1.668 0.480 0.548 0.800 0.600 CA 1.132 Z: 11 7.529 1.733 0.100 0.744 0.900 0.800 CB 1.116 11 residues pruned to eliminate duplicates Z: 9 5.071 1.676 0.378 0.468 0.750 0.375 CB 1.069 9 residues pruned to eliminate duplicates Z: 10 19.071 2.209 0.886 0.708 1.000 0.778 CB 1.263 10 residues pruned to eliminate duplicates Z: 15 24.246 1.931 0.768 0.877 0.929 0.714 CB 1.484 15 residues pruned to eliminate duplicates Z: 14 18.514 2.102 0.348 0.563 1.000 0.692 CB 1.705 14 residues pruned to eliminate duplicates Z: 6 2.633 1.524 0.375 0.294 0.600 0.400 CA 1.179 Z: 6 4.475 1.694 0.412 0.358 0.800 0.600 N 1.219 Z: 9 3.853 1.425 0.662 0.263 0.750 0.500 CA 1.005 Z: 12 8.923 1.956 0.329 0.363 0.818 0.545 CB 1.466 8 residues pruned to eliminate duplicates Z: 10 6.445 1.619 0.304 0.461 0.778 0.556 CB 1.362 8 residues pruned to eliminate duplicates Z: 25 22.042 2.070 0.504 0.625 0.917 0.792 CB 1.401 24 residues pruned to eliminate duplicates Z: 8 3.274 1.530 0.171 0.593 0.857 0.429 CB 0.737 Z: 8 15.551 2.084 0.467 0.897 0.857 0.714 CA 1.606 8 residues pruned to eliminate duplicates Z: 6 4.731 1.710 0.016 0.874 1.000 1.000 CB 0.887 6 residues pruned to eliminate duplicates Z: 13 14.702 1.795 0.551 0.827 1.000 0.417 CB 1.148 12 residues pruned to eliminate duplicates Z: 7 7.504 1.900 -0.001 0.881 1.000 1.000 CA 1.169 7 residues pruned to eliminate duplicates Z: 9 14.685 2.150 0.748 0.880 1.000 0.500 CA 1.001 9 residues pruned to eliminate duplicates Z: 12 14.719 1.869 0.277 0.867 1.000 0.545 CA 1.360 12 residues pruned to eliminate duplicates Z: 20 30.370 2.013 0.989 0.688 0.947 0.737 CB 1.546 22 residues pruned to eliminate duplicates Z: 9 20.080 2.188 0.801 0.877 1.000 0.750 CA 1.309 9 residues pruned to eliminate duplicates Z: 6 2.676 1.714 0.015 0.580 1.000 0.400 CB 0.637 Z: 17 29.325 2.223 0.555 0.743 1.000 0.688 CA 1.706 17 residues pruned to eliminate duplicates Z: 10 17.817 1.916 0.516 0.820 1.000 0.556 CA 1.549 10 residues pruned to eliminate duplicates Z: 7 5.365 1.885 0.064 0.568 0.833 0.667 CB 1.226 Z: 59 29.392 1.981 0.455 0.589 0.897 0.586 CB 1.372 57 residues pruned to eliminate duplicates Z: 26 20.944 2.052 0.445 0.576 0.920 0.720 CB 1.426 25 residues pruned to eliminate duplicates Z: 11 12.377 1.900 0.583 0.609 0.900 0.600 CB 1.304 11 residues pruned to eliminate duplicates Z: 11 15.360 1.906 0.439 0.789 0.900 0.800 CB 1.527 11 residues pruned to eliminate duplicates Z: 19 28.541 1.994 0.844 0.720 1.000 0.556 CA 1.500 19 residues pruned to eliminate duplicates Z: 7 2.982 1.225 0.923 0.699 1.000 0.833 CB 0.431 3 residues pruned to eliminate duplicates Z: 8 3.323 1.490 0.331 0.217 1.000 0.714 O 0.883 Z: 28 15.954 1.840 0.652 0.464 0.852 0.481 CB 1.230 19 residues pruned to eliminate duplicates Z: 26 16.541 1.990 0.404 0.520 0.880 0.520 CA 1.318 25 residues pruned to eliminate duplicates Z: 12 9.559 1.777 0.573 0.495 0.818 0.545 CB 1.266 Z: 17 29.796 2.134 0.705 0.918 1.000 0.938 CB 1.443 17 residues pruned to eliminate duplicates Z: 8 2.753 1.342 0.409 0.386 0.857 0.714 CB 0.725 Z: 10 3.629 1.691 0.163 0.356 0.778 0.444 CB 0.925 10 residues pruned to eliminate duplicates Z: 17 15.676 1.877 0.368 0.697 0.938 0.812 CB 1.359 17 residues pruned to eliminate duplicates Z: 6 2.425 1.532 0.127 0.448 1.000 0.800 CB 0.663 Z: 13 34.486 2.107 1.041 0.891 1.000 0.583 CB 1.665 13 residues pruned to eliminate duplicates Z: 24 11.403 1.802 0.416 0.495 0.870 0.609 CB 1.077 23 residues pruned to eliminate duplicates 6 1.475 1.371 0.056 0.204 0.800 0.200 CB 0.809 ? Z: 7 4.209 1.242 0.290 0.785 1.000 0.667 CB 0.834 Z: 14 10.324 1.736 0.327 0.554 0.923 0.538 CB 1.278 Z: 16 14.363 1.975 0.476 0.465 0.933 0.667 CA 1.412 13 residues pruned to eliminate duplicates Z: 6 5.105 1.377 0.489 0.709 1.000 0.800 CB 0.921 Z: 9 16.012 2.041 0.425 0.892 1.000 0.750 CA 1.399 9 residues pruned to eliminate duplicates 6 1.601 1.342 0.406 0.299 0.800 0.600 CB 0.594 ? Z: 10 6.725 1.652 0.580 0.564 0.889 0.556 CB 0.909 12 residues pruned to eliminate duplicates Z: 16 28.552 2.088 0.656 0.790 1.000 0.733 CA 1.652 16 residues pruned to eliminate duplicates 6 0.756 1.255 -0.143 0.299 0.800 0.600 CB 0.492 ? Z: 9 5.207 1.775 0.040 0.422 0.875 0.500 CB 1.236 Z: 20 6.861 1.535 0.455 0.379 0.842 0.579 CB 0.952 29 residues pruned to eliminate duplicates Z: 6 3.096 1.779 0.176 0.447 0.800 0.600 CB 0.874 6 1.622 1.415 0.059 0.385 0.600 0.600 CB 0.912 ? Z: 8 13.009 2.021 0.325 0.894 1.000 0.857 CB 1.317 9 residues pruned to eliminate duplicates Z: 16 12.204 1.823 0.581 0.398 0.800 0.600 N 1.521 16 residues pruned to eliminate duplicates Z: 20 10.181 1.752 0.165 0.490 0.842 0.474 N 1.372 20 residues pruned to eliminate duplicates Z: 6 5.747 1.835 0.192 0.606 0.800 0.800 N 1.328 Z: 15 8.389 1.644 0.572 0.320 0.929 0.357 CB 1.140 15 residues pruned to eliminate duplicates Z: 19 13.042 1.821 0.321 0.629 0.944 0.500 CA 1.198 19 residues pruned to eliminate duplicates 6 1.736 0.946 0.802 0.451 1.000 0.600 CB 0.479 ? Z: 9 7.050 1.765 0.563 0.770 0.625 0.625 CB 1.138 9 residues pruned to eliminate duplicates Z: 6 2.171 1.287 0.759 0.442 0.800 0.800 CB 0.569 Z: 8 5.720 1.747 0.170 0.430 0.857 0.286 CB 1.327 Z: 11 8.078 1.719 0.455 0.351 0.900 0.600 CB 1.334 11 residues pruned to eliminate duplicates Z: 7 6.458 1.597 0.560 0.326 1.000 0.833 CA 1.280 Z: 14 9.918 1.815 0.296 0.375 0.846 0.538 CB 1.579 14 residues pruned to eliminate duplicates Z: 9 7.786 1.814 0.221 0.855 0.875 0.875 CB 1.048 9 residues pruned to eliminate duplicates Z: 12 16.521 1.889 0.759 0.604 0.909 0.727 CA 1.494 12 residues pruned to eliminate duplicates Z: 6 3.268 1.708 0.363 0.328 0.600 0.600 CA 1.263 6 residues pruned to eliminate duplicates Z: 9 2.712 1.910 -0.150 0.259 1.000 0.500 CB 0.778 9 residues pruned to eliminate duplicates Z: 11 17.608 1.977 0.340 0.871 1.000 0.900 CB 1.533 11 residues pruned to eliminate duplicates 6 1.242 1.478 0.145 0.292 0.800 0.400 CB 0.518 ? Z: 7 7.605 2.087 0.559 0.689 0.667 0.667 CB 1.204 7 residues pruned to eliminate duplicates Z: 6 2.756 1.280 0.403 0.545 0.800 0.600 CB 0.821 Z: 10 8.013 1.776 0.548 0.675 0.889 0.667 CB 0.930 10 residues pruned to eliminate duplicates Z: 26 11.311 1.768 0.479 0.430 0.920 0.640 CB 1.011 26 residues pruned to eliminate duplicates 6 1.786 1.153 0.082 0.581 0.800 0.600 N 0.741 ? Z: 9 2.114 1.477 0.352 0.456 0.750 0.625 CB 0.522 Z: 8 4.252 1.852 -0.114 0.508 0.857 0.857 CB 1.133 Z: 11 22.250 2.089 0.612 0.889 1.000 0.800 CB 1.504 11 residues pruned to eliminate duplicates Z: 6 2.898 1.178 0.477 0.699 0.800 0.600 O 0.777 Z: 12 6.693 1.617 0.321 0.355 0.909 0.545 CA 1.216 12 residues pruned to eliminate duplicates Z: 10 4.692 1.708 0.079 0.624 0.778 0.667 CB 0.971 Z: 9 6.498 1.654 0.122 0.631 1.000 0.875 CB 1.095 Using tripeptides from previous cycle as seeds Z: 6 2.185 1.460 0.273 0.206 0.800 0.400 O 0.931 6 residues pruned to eliminate duplicates Z: 8 6.256 1.824 0.317 0.273 0.857 0.429 O 1.485 8 residues pruned to eliminate duplicates Z: 10 8.290 1.851 0.235 0.433 0.889 0.778 CB 1.457 10 residues pruned to eliminate duplicates Z: 11 5.687 1.758 0.069 0.322 0.900 0.600 CB 1.294 11 residues pruned to eliminate duplicates Z: 11 8.024 1.784 0.315 0.447 0.900 0.700 CB 1.268 11 residues pruned to eliminate duplicates Z: 10 7.885 1.857 0.298 0.313 1.000 0.556 CB 1.341 10 residues pruned to eliminate duplicates Z: 17 28.231 2.231 0.718 0.731 0.938 0.750 CA 1.595 17 residues pruned to eliminate duplicates Z: 15 27.413 2.172 0.798 0.733 1.000 0.714 CA 1.521 15 residues pruned to eliminate duplicates Z: 19 26.517 2.171 0.621 0.680 0.889 0.722 CB 1.694 19 residues pruned to eliminate duplicates Z: 18 31.194 2.172 0.837 0.712 1.000 0.647 CA 1.564 18 residues pruned to eliminate duplicates Z: 13 26.216 2.185 0.834 0.840 0.917 0.667 CB 1.537 13 residues pruned to eliminate duplicates Z: 18 32.722 2.192 0.817 0.757 0.941 0.706 CA 1.684 18 residues pruned to eliminate duplicates Z: 18 33.270 2.179 0.916 0.728 0.941 0.647 CA 1.672 18 residues pruned to eliminate duplicates Z: 18 29.503 2.178 0.745 0.756 0.941 0.588 CB 1.592 18 residues pruned to eliminate duplicates Z: 20 26.853 2.058 0.663 0.647 1.000 0.632 CA 1.569 20 residues pruned to eliminate duplicates Z: 20 22.508 2.035 0.589 0.618 0.895 0.368 CA 1.597 20 residues pruned to eliminate duplicates Z: 19 26.158 2.147 0.731 0.633 0.889 0.611 CA 1.647 19 residues pruned to eliminate duplicates Z: 10 3.526 1.548 0.398 0.228 0.778 0.222 CB 0.959 3 residues pruned to eliminate duplicates Z: 13 26.781 2.118 1.037 0.899 0.833 0.667 CB 1.537 19 residues pruned to eliminate duplicates Z: 6 4.126 1.420 0.174 0.424 1.000 0.600 C 1.198 6 residues pruned to eliminate duplicates Z: 8 6.097 1.909 0.234 0.369 1.000 0.429 CB 1.126 8 residues pruned to eliminate duplicates Z: 14 11.747 1.905 0.538 0.476 0.846 0.692 CB 1.346 14 residues pruned to eliminate duplicates Z: 14 10.587 1.932 0.577 0.447 0.692 0.615 CA 1.470 14 residues pruned to eliminate duplicates Z: 14 11.998 1.962 0.636 0.359 0.769 0.538 CB 1.570 14 residues pruned to eliminate duplicates Z: 13 11.462 1.955 0.309 0.449 0.833 0.750 CB 1.635 13 residues pruned to eliminate duplicates Z: 9 10.252 1.871 0.848 0.410 0.875 0.625 CB 1.316 9 residues pruned to eliminate duplicates Z: 13 13.311 1.979 0.607 0.456 0.833 0.750 CB 1.517 12 residues pruned to eliminate duplicates Z: 6 5.539 2.035 0.550 0.357 0.600 0.400 CA 1.526 6 residues pruned to eliminate duplicates Z: 9 20.498 2.140 0.646 0.693 1.000 0.750 CA 1.724 9 residues pruned to eliminate duplicates Z: 10 17.086 2.050 0.495 0.734 1.000 0.667 CB 1.506 10 residues pruned to eliminate duplicates Z: 26 15.550 1.823 0.628 0.413 0.800 0.640 CB 1.434 26 residues pruned to eliminate duplicates Z: 10 16.658 2.054 0.637 0.577 0.889 0.667 CA 1.725 10 residues pruned to eliminate duplicates Z: 9 17.732 2.084 0.683 0.673 0.875 0.875 CA 1.741 9 residues pruned to eliminate duplicates Z: 7 10.564 1.987 0.303 0.728 1.000 0.833 CA 1.357 7 residues pruned to eliminate duplicates Z: 9 7.217 1.751 0.348 0.548 0.875 0.375 CB 1.179 9 residues pruned to eliminate duplicates Z: 12 16.514 1.954 0.580 0.733 0.909 0.636 CB 1.439 13 residues pruned to eliminate duplicates Z: 11 17.433 2.016 0.646 0.759 0.900 0.700 CB 1.466 10 residues pruned to eliminate duplicates Z: 10 19.947 2.086 0.507 0.826 1.000 0.667 CB 1.595 10 residues pruned to eliminate duplicates Z: 13 14.194 1.958 0.473 0.592 0.833 0.500 N 1.560 13 residues pruned to eliminate duplicates Z: 11 18.209 2.080 0.817 0.808 0.800 0.700 CB 1.456 11 residues pruned to eliminate duplicates Z: 10 17.932 2.079 0.670 0.782 0.889 0.556 CB 1.511 10 residues pruned to eliminate duplicates Z: 13 12.260 1.897 0.550 0.734 0.750 0.500 CB 1.301 13 residues pruned to eliminate duplicates Z: 6 7.983 2.030 0.178 0.650 1.000 0.600 CB 1.298 Z: 14 23.305 2.044 0.516 0.840 1.000 0.846 CA 1.557 14 residues pruned to eliminate duplicates Z: 14 27.457 2.092 0.721 0.835 1.000 0.538 CA 1.584 14 residues pruned to eliminate duplicates Z: 17 20.906 1.974 0.717 0.667 0.875 0.375 CA 1.509 17 residues pruned to eliminate duplicates Z: 18 34.371 2.113 1.000 0.714 1.000 0.647 CA 1.625 18 residues pruned to eliminate duplicates Z: 15 26.858 1.969 0.853 0.856 0.929 0.643 CA 1.562 15 residues pruned to eliminate duplicates Z: 20 30.291 2.016 1.028 0.686 0.947 0.368 CA 1.512 20 residues pruned to eliminate duplicates Z: 14 28.588 2.043 0.799 0.890 1.000 0.615 N 1.552 14 residues pruned to eliminate duplicates Z: 21 27.034 1.991 0.988 0.658 0.850 0.400 CB 1.552 21 residues pruned to eliminate duplicates Z: 21 25.996 1.977 0.839 0.661 0.900 0.550 CB 1.531 21 residues pruned to eliminate duplicates Z: 21 28.796 1.980 1.005 0.676 0.900 0.500 CB 1.533 21 residues pruned to eliminate duplicates Z: 20 26.270 1.997 0.815 0.722 0.895 0.526 CB 1.520 20 residues pruned to eliminate duplicates Z: 20 33.515 2.027 0.905 0.768 1.000 0.632 CA 1.571 19 residues pruned to eliminate duplicates Z: 15 28.881 2.113 0.863 0.839 0.929 0.643 CA 1.577 16 residues pruned to eliminate duplicates Z: 16 27.281 2.065 0.818 0.782 1.000 0.667 CA 1.464 16 residues pruned to eliminate duplicates Z: 6 5.376 1.420 0.972 0.404 1.000 0.600 CA 0.950 6 residues pruned to eliminate duplicates Z: 20 32.390 2.044 1.006 0.677 0.947 0.368 CA 1.626 20 residues pruned to eliminate duplicates Z: 6 3.548 1.449 0.320 0.388 1.000 0.600 CB 0.934 Z: 7 4.399 1.475 0.629 0.438 1.000 0.833 N 0.798 6 residues pruned to eliminate duplicates Z: 11 14.567 2.129 0.532 0.619 1.000 0.600 CA 1.262 11 residues pruned to eliminate duplicates Z: 21 17.335 2.067 0.429 0.500 1.000 0.600 CA 1.312 40 residues pruned to eliminate duplicates Z: 12 13.804 1.990 0.596 0.739 0.909 0.636 CB 1.163 12 residues pruned to eliminate duplicates Z: 15 18.784 2.069 0.818 0.584 0.857 0.571 CB 1.437 18 residues pruned to eliminate duplicates Z: 10 19.582 2.179 0.652 0.775 1.000 0.778 CB 1.422 10 residues pruned to eliminate duplicates Z: 14 19.036 2.068 0.981 0.504 0.923 0.308 CB 1.391 14 residues pruned to eliminate duplicates Z: 13 20.829 2.112 0.980 0.605 0.917 0.583 CB 1.420 13 residues pruned to eliminate duplicates Z: 14 16.823 2.109 0.843 0.593 0.923 0.308 CB 1.190 14 residues pruned to eliminate duplicates Z: 11 21.598 2.102 0.998 0.795 1.000 0.600 CB 1.256 11 residues pruned to eliminate duplicates Z: 17 17.839 1.954 0.985 0.562 0.875 0.500 CB 1.237 14 residues pruned to eliminate duplicates Z: 12 18.051 2.181 0.740 0.558 1.000 0.455 CA 1.356 12 residues pruned to eliminate duplicates Z: 14 15.953 2.064 0.874 0.597 0.923 0.231 CB 1.130 14 residues pruned to eliminate duplicates Z: 15 11.795 2.003 0.545 0.644 0.786 0.571 CB 1.133 15 residues pruned to eliminate duplicates Z: 9 8.310 1.918 0.043 0.663 1.000 0.875 CA 1.263 8 residues pruned to eliminate duplicates Z: 8 12.872 2.076 0.143 0.878 1.000 0.857 CA 1.488 8 residues pruned to eliminate duplicates Z: 6 12.107 2.286 0.153 0.849 1.000 1.000 CA 1.522 7 residues pruned to eliminate duplicates Z: 9 12.699 1.953 0.164 0.894 1.000 0.875 CA 1.417 9 residues pruned to eliminate duplicates Z: 11 8.759 1.935 0.258 0.459 0.900 0.400 CA 1.320 11 residues pruned to eliminate duplicates Z: 23 14.319 1.971 0.136 0.505 1.000 0.591 CA 1.357 23 residues pruned to eliminate duplicates Z: 8 6.401 2.049 0.107 0.545 1.000 0.714 CA 1.020 8 residues pruned to eliminate duplicates Z: 9 6.571 1.930 0.096 0.570 1.000 0.625 CA 1.026 8 residues pruned to eliminate duplicates Z: 6 4.249 1.587 0.412 0.571 0.800 0.400 N 0.990 6 residues pruned to eliminate duplicates Z: 20 10.815 1.844 0.225 0.519 0.789 0.632 CB 1.366 20 residues pruned to eliminate duplicates Z: 26 12.898 1.747 0.513 0.478 0.800 0.560 CB 1.247 26 residues pruned to eliminate duplicates Z: 19 14.910 1.901 0.470 0.550 0.889 0.667 CB 1.347 19 residues pruned to eliminate duplicates Z: 17 9.643 1.874 0.289 0.452 0.750 0.562 N 1.397 17 residues pruned to eliminate duplicates Z: 18 18.618 1.979 0.637 0.558 0.941 0.588 CB 1.399 17 residues pruned to eliminate duplicates Z: 10 16.133 1.946 0.511 0.734 1.000 0.556 N 1.482 10 residues pruned to eliminate duplicates Z: 20 12.290 1.819 0.478 0.480 0.895 0.474 CB 1.196 20 residues pruned to eliminate duplicates Z: 15 12.909 1.948 0.563 0.512 0.786 0.500 N 1.424 15 residues pruned to eliminate duplicates Z: 25 15.199 1.811 0.429 0.459 0.875 0.542 CB 1.429 23 residues pruned to eliminate duplicates Z: 10 13.545 1.906 0.624 0.726 0.889 0.556 CA 1.339 10 residues pruned to eliminate duplicates Z: 32 17.260 1.855 0.460 0.458 0.839 0.516 CB 1.423 32 residues pruned to eliminate duplicates Z: 10 15.510 2.112 0.509 0.587 1.000 0.667 CA 1.493 10 residues pruned to eliminate duplicates Z: 22 14.004 1.845 0.470 0.469 0.857 0.429 CB 1.356 22 residues pruned to eliminate duplicates Z: 7 4.347 1.843 0.324 0.227 0.667 0.167 CA 1.501 7 residues pruned to eliminate duplicates Z: 8 4.039 1.798 0.345 0.218 0.571 0.429 O 1.539 8 residues pruned to eliminate duplicates 6 1.980 1.505 0.558 0.255 0.400 0.400 N 1.251 ? Z: 17 15.403 2.004 0.561 0.517 0.750 0.438 CA 1.614 17 residues pruned to eliminate duplicates Z: 26 18.568 1.974 0.695 0.422 0.880 0.680 CA 1.368 26 residues pruned to eliminate duplicates Z: 14 12.663 2.017 0.201 0.649 0.846 0.692 CB 1.492 14 residues pruned to eliminate duplicates Z: 27 21.762 2.032 0.530 0.559 0.923 0.615 CA 1.403 27 residues pruned to eliminate duplicates Z: 18 18.597 2.102 0.669 0.461 0.882 0.529 CB 1.516 17 residues pruned to eliminate duplicates Z: 10 18.383 2.084 0.708 0.875 0.889 0.889 CA 1.409 10 residues pruned to eliminate duplicates Z: 25 23.609 2.078 0.522 0.602 0.958 0.667 CA 1.443 25 residues pruned to eliminate duplicates Z: 36 18.189 1.918 0.591 0.448 0.829 0.543 CB 1.284 34 residues pruned to eliminate duplicates Z: 9 17.538 2.169 0.597 0.828 1.000 0.625 CA 1.348 9 residues pruned to eliminate duplicates Z: 31 16.935 1.933 0.433 0.474 0.867 0.467 CA 1.322 31 residues pruned to eliminate duplicates Z: 29 21.293 1.959 0.629 0.536 0.857 0.571 CA 1.420 30 residues pruned to eliminate duplicates Z: 12 13.757 1.949 0.664 0.654 0.909 0.364 CA 1.219 12 residues pruned to eliminate duplicates Z: 33 24.035 1.990 0.652 0.461 0.906 0.594 CB 1.484 32 residues pruned to eliminate duplicates Z: 33 22.268 1.976 0.627 0.520 0.844 0.625 CB 1.423 33 residues pruned to eliminate duplicates Z: 29 26.257 2.079 0.670 0.531 0.964 0.607 CB 1.437 32 residues pruned to eliminate duplicates Z: 30 23.626 2.020 0.629 0.504 0.897 0.552 CA 1.480 31 residues pruned to eliminate duplicates Z: 6 5.874 1.781 0.016 0.776 1.000 1.000 CA 1.138 6 residues pruned to eliminate duplicates Z: 32 26.919 1.985 0.803 0.499 0.935 0.710 CB 1.445 32 residues pruned to eliminate duplicates Z: 31 17.328 1.964 0.460 0.486 0.833 0.700 CB 1.342 29 residues pruned to eliminate duplicates Z: 8 5.679 1.849 0.220 0.544 0.857 0.714 CB 1.063 8 residues pruned to eliminate duplicates Z: 34 18.154 1.891 0.728 0.458 0.818 0.455 CB 1.233 34 residues pruned to eliminate duplicates Z: 30 23.460 2.039 0.637 0.507 0.897 0.586 CB 1.446 30 residues pruned to eliminate duplicates Z: 29 11.895 1.794 0.515 0.413 0.750 0.500 CB 1.207 29 residues pruned to eliminate duplicates Z: 25 20.579 2.089 0.434 0.624 0.875 0.708 CA 1.425 25 residues pruned to eliminate duplicates Z: 29 24.219 2.062 0.654 0.555 0.857 0.750 CB 1.484 29 residues pruned to eliminate duplicates Z: 31 21.265 2.014 0.545 0.517 0.900 0.533 CB 1.362 33 residues pruned to eliminate duplicates Z: 6 3.507 1.680 -0.172 0.676 1.000 0.600 CA 0.959 5 residues pruned to eliminate duplicates Z: 6 4.097 1.649 -0.060 0.685 1.000 0.600 CA 0.997 6 residues pruned to eliminate duplicates Z: 8 6.215 1.638 0.266 0.707 1.000 0.571 CA 0.938 7 residues pruned to eliminate duplicates Z: 9 9.165 1.769 0.387 0.604 1.000 0.625 CB 1.196 8 residues pruned to eliminate duplicates Z: 6 4.154 1.491 0.507 0.361 0.800 0.400 CA 1.200 6 residues pruned to eliminate duplicates Z: 13 10.470 1.743 0.635 0.528 1.000 0.583 CB 1.032 15 residues pruned to eliminate duplicates Z: 6 5.590 1.446 0.923 0.315 1.000 0.200 CB 1.103 6 residues pruned to eliminate duplicates Z: 6 2.685 1.330 0.762 0.314 0.800 0.400 O 0.787 Z: 12 16.910 2.008 0.460 0.688 0.909 0.818 CA 1.611 12 residues pruned to eliminate duplicates Z: 15 22.266 2.284 0.321 0.570 1.000 0.786 CB 1.843 15 residues pruned to eliminate duplicates Z: 18 26.256 2.119 0.445 0.659 1.000 0.882 CB 1.795 20 residues pruned to eliminate duplicates Z: 11 13.595 1.893 0.292 0.739 0.900 0.600 CA 1.576 11 residues pruned to eliminate duplicates Z: 31 18.504 1.865 0.389 0.515 0.933 0.667 CB 1.376 31 residues pruned to eliminate duplicates Z: 16 20.935 2.208 0.541 0.534 0.933 0.533 CB 1.646 16 residues pruned to eliminate duplicates Z: 49 36.678 2.124 0.641 0.605 0.917 0.625 CB 1.499 49 residues pruned to eliminate duplicates Z: 31 25.367 2.083 0.499 0.583 0.933 0.633 CA 1.468 31 residues pruned to eliminate duplicates Z: 20 23.028 2.084 0.562 0.490 1.000 0.789 CB 1.639 20 residues pruned to eliminate duplicates Z: 23 16.673 1.989 0.271 0.462 0.909 0.682 CB 1.609 23 residues pruned to eliminate duplicates Z: 32 24.950 2.089 0.442 0.552 0.935 0.613 CA 1.511 32 residues pruned to eliminate duplicates Z: 33 23.458 2.043 0.443 0.543 0.875 0.531 CA 1.541 33 residues pruned to eliminate duplicates Z: 58 35.801 2.032 0.559 0.599 0.930 0.667 CB 1.465 58 residues pruned to eliminate duplicates Z: 35 24.664 1.989 0.450 0.547 0.971 0.529 CB 1.444 32 residues pruned to eliminate duplicates Z: 10 18.860 2.147 0.720 0.869 1.000 0.667 CA 1.244 10 residues pruned to eliminate duplicates Z: 46 26.938 2.039 0.385 0.612 0.911 0.511 CB 1.403 46 residues pruned to eliminate duplicates Z: 12 18.305 2.103 0.565 0.796 1.000 0.364 CA 1.294 12 residues pruned to eliminate duplicates Z: 36 27.476 2.022 0.531 0.537 0.943 0.543 CB 1.535 35 residues pruned to eliminate duplicates Z: 10 19.087 2.202 0.781 0.888 1.000 0.444 CA 1.169 10 residues pruned to eliminate duplicates Z: 33 25.753 2.076 0.496 0.529 0.938 0.625 CA 1.520 33 residues pruned to eliminate duplicates Z: 34 24.500 2.054 0.560 0.656 0.818 0.424 CB 1.407 34 residues pruned to eliminate duplicates Z: 37 23.495 2.038 0.394 0.524 0.917 0.583 CA 1.469 41 residues pruned to eliminate duplicates Z: 11 17.647 2.073 0.809 0.789 1.000 0.600 CA 1.154 11 residues pruned to eliminate duplicates Z: 54 32.041 2.055 0.628 0.558 0.887 0.528 CB 1.402 54 residues pruned to eliminate duplicates Z: 53 32.570 2.081 0.528 0.550 0.904 0.577 CA 1.496 53 residues pruned to eliminate duplicates Z: 76 43.947 2.090 0.573 0.604 0.920 0.640 CB 1.520 74 residues pruned to eliminate duplicates Z: 6 2.000 1.403 0.441 0.311 0.800 0.200 CA 0.682 6 residues pruned to eliminate duplicates Z: 25 10.222 1.718 0.527 0.450 0.833 0.417 CA 1.004 25 residues pruned to eliminate duplicates Z: 47 30.535 2.027 0.442 0.638 0.935 0.609 CB 1.448 47 residues pruned to eliminate duplicates Z: 25 21.705 2.019 0.618 0.670 0.917 0.500 CB 1.265 25 residues pruned to eliminate duplicates Z: 42 33.818 2.123 0.572 0.655 0.902 0.683 CB 1.519 42 residues pruned to eliminate duplicates Z: 27 20.438 1.965 0.561 0.630 0.962 0.731 CB 1.202 27 residues pruned to eliminate duplicates Z: 18 21.644 2.231 0.531 0.643 0.941 0.706 CB 1.428 18 residues pruned to eliminate duplicates Z: 25 23.829 2.093 0.561 0.675 0.958 0.583 CB 1.323 25 residues pruned to eliminate duplicates Z: 25 21.002 2.029 0.640 0.678 0.917 0.708 CB 1.194 25 residues pruned to eliminate duplicates Z: 20 21.984 2.170 0.571 0.718 0.895 0.737 CB 1.357 20 residues pruned to eliminate duplicates Z: 26 22.908 2.026 0.570 0.684 0.920 0.680 CB 1.323 26 residues pruned to eliminate duplicates Z: 19 28.238 2.197 0.781 0.713 0.944 0.722 CB 1.485 19 residues pruned to eliminate duplicates Z: 25 25.908 2.082 0.655 0.693 0.958 0.667 CB 1.342 25 residues pruned to eliminate duplicates Z: 25 24.898 2.050 0.807 0.714 0.958 0.667 CB 1.179 25 residues pruned to eliminate duplicates Z: 19 28.721 2.232 0.660 0.761 0.944 0.778 CB 1.534 19 residues pruned to eliminate duplicates Z: 19 26.986 2.216 0.672 0.717 0.944 0.667 CB 1.494 19 residues pruned to eliminate duplicates Z: 44 31.275 2.072 0.512 0.625 0.907 0.651 CB 1.492 44 residues pruned to eliminate duplicates Z: 45 33.462 2.081 0.525 0.660 0.932 0.727 CB 1.471 45 residues pruned to eliminate duplicates Z: 22 23.179 2.062 0.535 0.656 0.857 0.619 CB 1.613 22 residues pruned to eliminate duplicates Z: 21 27.941 2.109 0.618 0.695 0.900 0.550 CB 1.702 21 residues pruned to eliminate duplicates Z: 45 32.655 2.083 0.480 0.665 0.932 0.705 CB 1.471 45 residues pruned to eliminate duplicates Z: 39 35.364 2.129 0.541 0.667 0.947 0.658 CB 1.581 39 residues pruned to eliminate duplicates Z: 20 29.051 2.165 0.615 0.734 0.895 0.684 CB 1.727 20 residues pruned to eliminate duplicates Z: 21 29.939 2.137 0.628 0.725 0.950 0.700 CB 1.654 21 residues pruned to eliminate duplicates Z: 29 20.612 1.943 0.507 0.517 0.857 0.607 CB 1.526 29 residues pruned to eliminate duplicates Z: 27 16.476 1.971 0.307 0.534 0.846 0.615 CB 1.433 27 residues pruned to eliminate duplicates Z: 23 21.227 2.067 0.359 0.636 0.864 0.682 CB 1.643 23 residues pruned to eliminate duplicates Z: 22 21.576 2.120 0.457 0.634 0.857 0.714 CB 1.567 22 residues pruned to eliminate duplicates Z: 22 25.475 2.108 0.560 0.675 0.857 0.762 CB 1.678 22 residues pruned to eliminate duplicates Z: 21 26.452 2.083 0.595 0.745 0.900 0.750 CB 1.589 21 residues pruned to eliminate duplicates Z: 21 26.870 2.115 0.744 0.718 0.850 0.650 CB 1.573 21 residues pruned to eliminate duplicates Z: 23 20.584 2.080 0.394 0.613 0.864 0.682 CB 1.574 23 residues pruned to eliminate duplicates Z: 18 30.659 2.255 0.566 0.754 0.941 0.706 CB 1.784 18 residues pruned to eliminate duplicates Z: 21 26.991 2.137 0.604 0.671 0.900 0.650 CB 1.670 21 residues pruned to eliminate duplicates Z: 24 22.172 2.033 0.495 0.570 0.870 0.739 CB 1.634 24 residues pruned to eliminate duplicates Z: 21 32.479 2.150 0.618 0.736 0.950 0.650 CB 1.778 21 residues pruned to eliminate duplicates Z: 57 30.675 1.916 0.580 0.544 0.893 0.661 CB 1.453 57 residues pruned to eliminate duplicates Z: 24 25.653 2.048 0.583 0.640 0.913 0.652 CB 1.584 24 residues pruned to eliminate duplicates Z: 25 20.505 2.010 0.522 0.568 0.875 0.625 CB 1.464 25 residues pruned to eliminate duplicates 296 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 6 D: 8 E: 11 F: 16 G: 12 H: 10 I: 11 J: 6 K: 19 L: 38 M: 18 N: 9 O: 6 P: 73 Q: 35 CC for partial structure against native data = 25.36 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.477, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.543, Connect. = 0.700 for dens.mod. cycle 2 = 0.300, Contrast = 0.608, Connect. = 0.734 for dens.mod. cycle 3 = 0.300, Contrast = 0.602, Connect. = 0.736 for dens.mod. cycle 4 = 0.300, Contrast = 0.601, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.599, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.599, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.598, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.597, Connect. = 0.748 for dens.mod. cycle 9 = 0.300, Contrast = 0.595, Connect. = 0.750 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2436 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: 16 26.116 2.197 0.696 0.907 0.867 0.867 CB 1.484 B: 13 24.036 2.217 0.505 0.852 1.000 0.917 CA 1.538 C: 9 16.280 2.068 0.742 0.665 1.000 0.875 CA 1.372 D: 17 28.368 2.203 0.654 0.837 0.938 0.750 CB 1.553 16 residues pruned to eliminate duplicates E: 13 26.245 2.176 0.650 0.825 1.000 0.667 CA 1.592 13 residues pruned to eliminate duplicates F: 21 22.029 2.094 0.573 0.598 0.800 0.500 CB 1.702 G: 20 30.267 2.125 0.688 0.645 0.947 0.684 CB 1.786 21 residues pruned to eliminate duplicates H: 7 8.484 1.760 0.891 0.439 0.833 0.500 CB 1.330 I: 10 9.961 1.988 0.265 0.870 0.889 0.889 CA 1.085 J: 12 21.246 2.205 0.597 0.845 0.909 0.727 CA 1.488 12 residues pruned to eliminate duplicates K: 13 26.751 2.212 0.582 0.857 1.000 0.917 CA 1.626 13 residues pruned to eliminate duplicates L: 22 21.939 2.071 0.666 0.642 0.810 0.667 CB 1.501 22 residues pruned to eliminate duplicates M: 23 24.722 2.073 0.748 0.674 0.818 0.682 CB 1.514 23 residues pruned to eliminate duplicates N: 13 22.348 2.099 0.539 0.876 1.000 0.833 CB 1.452 13 residues pruned to eliminate duplicates O: 11 25.101 2.245 0.737 0.885 0.900 0.700 CB 1.632 11 residues pruned to eliminate duplicates P: 7 6.853 2.074 0.589 0.430 0.667 0.500 N 1.369 Q: 12 33.370 2.241 0.893 0.874 1.000 0.909 CA 1.725 12 residues pruned to eliminate duplicates R: 17 24.823 2.133 0.399 0.935 1.000 0.875 CA 1.450 17 residues pruned to eliminate duplicates S: 15 25.354 1.946 0.644 0.892 1.000 0.786 CA 1.522 T: 21 27.400 2.151 0.645 0.732 0.900 0.850 CB 1.561 21 residues pruned to eliminate duplicates U: 12 26.927 2.228 0.835 0.840 0.909 0.818 CA 1.630 12 residues pruned to eliminate duplicates V: 9 18.010 2.045 0.892 0.623 1.000 0.625 CB 1.465 10 residues pruned to eliminate duplicates W: 18 23.129 2.130 0.316 0.699 1.000 0.824 CB 1.669 7 residues pruned to eliminate duplicates X: 15 17.202 1.938 0.249 0.853 1.000 0.786 CA 1.403 15 residues pruned to eliminate duplicates Y: 11 21.430 2.218 0.533 0.829 0.900 0.500 CB 1.666 11 residues pruned to eliminate duplicates Z: 13 21.757 2.095 0.301 0.913 1.000 1.000 CA 1.630 13 residues pruned to eliminate duplicates Z: 10 7.900 1.719 0.949 0.375 0.778 0.444 CB 1.155 Z: 6 8.194 1.840 0.657 0.546 0.800 0.800 N 1.436 Z: 8 7.462 1.778 0.428 0.520 1.000 0.571 CB 1.089 Z: 8 9.895 1.799 0.595 0.519 1.000 0.714 CA 1.279 7 residues pruned to eliminate duplicates Z: 27 21.176 2.027 0.382 0.528 0.885 0.769 CB 1.630 26 residues pruned to eliminate duplicates Z: 10 14.895 2.031 0.557 0.660 1.000 0.778 CB 1.353 9 residues pruned to eliminate duplicates Z: 8 3.239 1.690 0.079 0.260 0.857 0.286 CB 1.030 Z: 11 11.169 1.827 0.427 0.756 0.900 0.500 CB 1.198 12 residues pruned to eliminate duplicates Z: 11 18.233 2.204 0.524 0.803 0.900 0.800 CA 1.464 11 residues pruned to eliminate duplicates Z: 14 16.624 2.002 0.157 0.904 1.000 0.923 CA 1.418 14 residues pruned to eliminate duplicates Z: 11 6.209 1.617 0.646 0.397 0.800 0.500 CB 1.029 11 residues pruned to eliminate duplicates Z: 24 22.941 2.027 0.627 0.622 0.826 0.696 CB 1.564 22 residues pruned to eliminate duplicates Z: 14 21.578 2.013 0.550 0.858 1.000 0.846 CA 1.411 14 residues pruned to eliminate duplicates Z: 13 9.584 1.604 0.519 0.716 0.917 0.667 CB 1.018 Z: 7 7.379 1.878 0.436 0.721 0.833 0.667 CB 1.097 Z: 10 12.421 1.872 0.474 0.705 1.000 0.556 CB 1.245 Z: 11 13.550 2.037 0.395 0.893 1.000 0.900 CA 1.082 Z: 8 7.115 1.960 0.179 0.403 1.000 0.571 CB 1.289 Z: 12 3.909 1.692 -0.096 0.323 0.818 0.455 CB 1.145 Z: 12 19.745 2.084 0.666 0.788 0.818 0.636 CB 1.627 12 residues pruned to eliminate duplicates Z: 11 17.897 2.008 0.495 0.799 1.000 0.700 CB 1.451 Z: 16 29.756 2.189 0.700 0.902 1.000 1.000 CB 1.473 16 residues pruned to eliminate duplicates Z: 16 21.997 2.124 0.341 0.918 1.000 0.867 CA 1.406 16 residues pruned to eliminate duplicates Z: 6 2.998 1.679 0.195 0.372 0.600 0.400 O 1.277 6 residues pruned to eliminate duplicates Z: 9 8.247 2.039 0.129 0.864 0.875 0.875 CA 1.061 9 residues pruned to eliminate duplicates Z: 13 24.626 2.132 0.625 0.826 0.917 0.750 CA 1.688 13 residues pruned to eliminate duplicates Z: 6 7.614 1.737 0.249 0.613 1.000 0.600 O 1.411 Z: 8 4.575 1.953 0.124 0.449 0.857 0.571 CB 0.969 Z: 13 24.276 2.115 0.762 0.892 1.000 0.667 CB 1.351 13 residues pruned to eliminate duplicates Z: 10 8.632 1.811 0.255 0.528 0.889 0.556 CB 1.385 10 residues pruned to eliminate duplicates Z: 17 21.160 2.215 0.446 0.726 0.812 0.688 CA 1.658 12 residues pruned to eliminate duplicates Z: 26 4.668 1.577 0.316 0.179 0.600 0.240 CB 1.104 Z: 11 2.584 1.724 0.164 0.347 0.800 0.300 CB 0.601 11 residues pruned to eliminate duplicates Z: 14 12.848 1.946 0.504 0.704 0.923 0.538 CB 1.096 12 residues pruned to eliminate duplicates Z: 14 13.716 1.918 0.880 0.789 0.923 0.692 CB 0.886 13 residues pruned to eliminate duplicates Z: 14 30.897 2.050 0.819 0.910 1.000 0.769 CA 1.630 41 residues pruned to eliminate duplicates Z: 6 8.551 2.074 0.308 0.633 0.800 0.600 N 1.555 Z: 13 15.270 1.912 0.672 0.673 0.917 0.417 CB 1.282 13 residues pruned to eliminate duplicates Z: 9 18.677 1.968 0.660 0.867 1.000 0.750 CA 1.478 Z: 8 9.989 1.987 0.453 0.520 0.857 0.714 CB 1.495 Z: 21 22.254 2.080 0.465 0.518 0.950 0.850 CA 1.689 21 residues pruned to eliminate duplicates Z: 10 18.867 2.004 0.770 0.842 0.889 0.778 CB 1.487 6 residues pruned to eliminate duplicates Z: 6 4.908 1.683 0.341 0.463 1.000 0.400 CB 1.010 6 residues pruned to eliminate duplicates Z: 11 18.339 1.925 0.712 0.850 0.900 0.800 CB 1.449 10 residues pruned to eliminate duplicates Z: 13 19.651 2.072 0.609 0.903 0.917 0.667 CB 1.323 13 residues pruned to eliminate duplicates Z: 14 4.670 1.528 0.556 0.282 0.692 0.538 CB 1.007 Z: 15 22.568 2.235 0.279 0.907 0.929 0.857 CA 1.615 15 residues pruned to eliminate duplicates Z: 9 10.386 1.976 -0.015 0.871 1.000 0.875 CA 1.376 9 residues pruned to eliminate duplicates Z: 10 11.441 1.951 0.301 0.873 0.778 0.667 CB 1.407 10 residues pruned to eliminate duplicates Z: 10 10.609 1.944 0.514 0.844 1.000 0.889 CA 0.894 10 residues pruned to eliminate duplicates Z: 9 6.031 1.524 0.261 0.409 1.000 0.875 CB 1.221 8 residues pruned to eliminate duplicates Z: 15 29.223 1.963 0.910 0.924 1.000 0.643 CB 1.462 15 residues pruned to eliminate duplicates Z: 12 12.391 1.594 0.625 0.770 0.909 0.636 N 1.249 12 residues pruned to eliminate duplicates Z: 14 29.373 2.059 0.790 0.902 1.000 0.615 CA 1.576 14 residues pruned to eliminate duplicates Z: 11 17.466 1.964 0.683 0.791 0.900 0.600 CB 1.438 11 residues pruned to eliminate duplicates Z: 10 20.834 2.086 0.867 0.796 0.889 0.778 CA 1.548 11 residues pruned to eliminate duplicates Z: 13 7.278 1.698 0.155 0.454 0.917 0.583 CB 1.225 8 residues pruned to eliminate duplicates Z: 16 31.083 2.172 0.770 0.925 1.000 0.933 CB 1.465 16 residues pruned to eliminate duplicates Z: 10 25.071 2.267 0.712 0.877 0.889 0.889 CB 1.759 10 residues pruned to eliminate duplicates Z: 17 17.365 1.939 0.613 0.650 0.812 0.750 CB 1.485 10 residues pruned to eliminate duplicates Z: 15 31.135 2.281 0.730 0.918 0.929 0.500 CB 1.602 15 residues pruned to eliminate duplicates Z: 18 24.504 2.071 0.452 0.681 1.000 0.882 CB 1.673 18 residues pruned to eliminate duplicates Z: 17 20.862 2.104 0.427 0.917 0.938 0.875 CB 1.307 17 residues pruned to eliminate duplicates Z: 15 29.886 2.251 0.591 0.870 1.000 0.857 CB 1.628 15 residues pruned to eliminate duplicates Z: 6 2.064 1.485 0.540 0.416 0.800 0.400 N 0.551 Z: 13 16.687 2.023 0.245 0.890 1.000 0.917 CA 1.377 13 residues pruned to eliminate duplicates Z: 8 12.010 1.849 0.698 0.878 0.857 0.571 CA 1.224 8 residues pruned to eliminate duplicates Z: 8 4.086 1.524 0.501 0.405 0.714 0.429 N 1.045 6 1.626 1.420 0.121 0.299 0.600 0.400 N 0.954 ? Z: 9 12.405 1.851 0.717 0.887 1.000 1.000 CB 0.995 9 residues pruned to eliminate duplicates Z: 10 6.860 1.795 0.252 0.562 0.778 0.667 CB 1.232 10 residues pruned to eliminate duplicates Z: 15 28.398 1.962 0.764 0.895 1.000 0.714 N 1.573 14 residues pruned to eliminate duplicates Z: 16 29.773 2.187 0.530 0.918 1.000 0.800 CB 1.620 16 residues pruned to eliminate duplicates Z: 6 4.975 1.666 0.212 0.509 1.000 0.600 CB 1.093 Z: 8 3.477 1.540 0.079 0.383 0.857 0.286 N 1.045 Z: 8 15.853 2.062 0.901 0.640 1.000 0.714 CB 1.342 8 residues pruned to eliminate duplicates Z: 6 5.007 1.790 0.120 0.567 1.000 0.600 O 1.047 6 residues pruned to eliminate duplicates Z: 6 3.216 1.830 0.574 0.356 0.600 0.600 CB 0.971 Z: 6 8.537 2.086 0.056 0.870 1.000 1.000 CA 1.266 6 residues pruned to eliminate duplicates Z: 10 16.910 1.896 0.756 0.886 0.889 0.778 CA 1.374 9 residues pruned to eliminate duplicates Z: 11 13.835 1.942 0.665 0.891 1.000 0.700 CA 0.973 11 residues pruned to eliminate duplicates Z: 12 13.862 2.071 0.165 0.581 0.909 0.636 CB 1.763 18 residues pruned to eliminate duplicates Z: 15 23.734 2.129 0.920 0.897 1.000 0.500 CB 1.111 16 residues pruned to eliminate duplicates Z: 12 14.900 1.900 0.364 0.818 1.000 0.455 CA 1.315 10 residues pruned to eliminate duplicates Z: 14 22.488 2.032 0.599 0.910 0.923 0.769 CA 1.475 14 residues pruned to eliminate duplicates Z: 6 2.258 1.655 0.061 0.296 0.600 0.400 N 1.204 6 residues pruned to eliminate duplicates Z: 9 13.501 2.093 0.361 0.878 0.875 0.875 CB 1.390 9 residues pruned to eliminate duplicates Z: 10 9.413 1.771 0.294 0.727 0.889 0.778 CB 1.255 10 residues pruned to eliminate duplicates Z: 14 17.242 1.943 0.589 0.775 1.000 0.615 CB 1.215 15 residues pruned to eliminate duplicates Z: 10 8.840 1.911 0.357 0.426 0.889 0.667 CA 1.380 10 residues pruned to eliminate duplicates Z: 10 12.086 2.063 0.431 0.905 0.889 0.889 CA 1.093 11 residues pruned to eliminate duplicates Z: 8 2.627 1.527 0.319 0.378 0.571 0.429 CB 0.982 Z: 10 4.624 1.595 0.381 0.432 0.778 0.556 N 0.965 9 residues pruned to eliminate duplicates Z: 6 4.193 1.904 -0.149 0.687 1.000 0.600 CB 0.975 Z: 8 7.091 1.891 0.491 0.361 0.714 0.571 CB 1.546 7 residues pruned to eliminate duplicates Z: 9 4.893 1.668 0.307 0.494 0.875 0.250 CB 0.912 9 residues pruned to eliminate duplicates Z: 11 15.556 1.972 0.410 0.836 1.000 0.800 CB 1.324 11 residues pruned to eliminate duplicates Z: 27 22.817 1.991 0.511 0.584 0.962 0.731 CB 1.427 12 residues pruned to eliminate duplicates Z: 7 11.677 1.899 0.340 0.686 1.000 0.833 O 1.580 Z: 15 7.001 1.641 0.390 0.365 0.714 0.357 CB 1.327 Z: 9 15.868 2.093 0.446 0.862 1.000 0.875 CB 1.361 9 residues pruned to eliminate duplicates Z: 7 7.873 1.990 0.232 0.549 0.833 0.833 O 1.500 Z: 10 8.381 1.820 0.366 0.377 0.889 0.667 CB 1.441 10 residues pruned to eliminate duplicates Z: 21 14.540 1.879 0.462 0.551 0.800 0.600 CB 1.408 21 residues pruned to eliminate duplicates Z: 11 13.586 1.957 0.807 0.712 0.900 0.700 CB 1.113 10 residues pruned to eliminate duplicates Z: 33 26.763 2.029 0.432 0.606 0.969 0.750 CB 1.520 36 residues pruned to eliminate duplicates Z: 27 19.127 1.818 0.483 0.518 0.923 0.615 CB 1.482 27 residues pruned to eliminate duplicates Z: 9 8.816 1.741 0.346 0.755 0.875 0.625 CB 1.212 9 residues pruned to eliminate duplicates Z: 11 15.120 1.956 0.592 0.849 1.000 1.000 CA 1.138 11 residues pruned to eliminate duplicates Z: 32 20.156 1.935 0.518 0.534 0.903 0.645 CB 1.320 28 residues pruned to eliminate duplicates Z: 11 6.532 1.597 0.364 0.477 0.900 0.500 CB 1.078 12 residues pruned to eliminate duplicates Z: 8 13.635 2.100 0.792 0.809 1.000 0.857 CA 1.046 Z: 10 20.556 2.031 0.841 0.907 1.000 0.667 CA 1.303 10 residues pruned to eliminate duplicates Z: 6 5.757 1.691 0.507 0.859 1.000 0.800 CB 0.744 Z: 17 26.450 2.101 0.478 0.920 1.000 0.812 CB 1.500 17 residues pruned to eliminate duplicates Z: 10 17.317 2.083 0.869 0.866 1.000 0.667 CA 1.085 10 residues pruned to eliminate duplicates Z: 15 7.378 1.459 0.350 0.443 0.857 0.500 CB 1.238 6 residues pruned to eliminate duplicates Z: 9 15.228 2.050 0.522 0.754 1.000 1.000 CB 1.376 9 residues pruned to eliminate duplicates Z: 8 10.404 2.020 0.711 0.612 0.857 0.571 CA 1.194 Z: 8 7.697 1.704 0.660 0.500 0.857 0.571 CB 1.199 Z: 6 3.346 2.038 0.034 0.154 0.800 0.400 CB 1.358 Z: 9 4.365 1.828 0.222 0.266 0.750 0.250 CB 1.203 Z: 8 15.075 2.116 0.397 0.839 1.000 0.857 CB 1.440 8 residues pruned to eliminate duplicates Z: 8 6.536 1.818 0.339 0.489 0.714 0.429 N 1.436 Z: 8 4.225 1.499 0.064 0.725 1.000 0.571 CB 0.817 8 residues pruned to eliminate duplicates Z: 9 7.302 1.698 0.258 0.808 1.000 0.750 CB 0.924 9 residues pruned to eliminate duplicates Z: 20 24.671 1.978 0.700 0.728 0.947 0.789 CA 1.447 20 residues pruned to eliminate duplicates Z: 11 23.437 2.193 0.568 0.827 1.000 0.600 CB 1.624 11 residues pruned to eliminate duplicates Z: 20 11.828 1.817 0.259 0.609 0.842 0.684 CB 1.269 20 residues pruned to eliminate duplicates Z: 12 17.395 1.775 0.677 0.829 1.000 0.818 CA 1.326 11 residues pruned to eliminate duplicates Z: 9 14.818 2.015 0.752 0.869 1.000 0.750 CA 1.084 9 residues pruned to eliminate duplicates Z: 32 22.786 1.945 0.499 0.580 0.968 0.548 CA 1.342 26 residues pruned to eliminate duplicates Z: 11 4.611 1.611 0.519 0.251 0.900 0.600 CB 0.881 5 residues pruned to eliminate duplicates Z: 7 5.681 1.488 0.495 0.569 0.833 0.667 CA 1.170 7 residues pruned to eliminate duplicates Z: 6 4.523 1.735 0.415 0.518 1.000 1.000 CB 0.810 Z: 8 10.142 1.981 0.520 0.456 0.857 0.714 O 1.555 12 residues pruned to eliminate duplicates Z: 9 14.583 2.104 0.739 0.869 0.875 0.375 CA 1.176 9 residues pruned to eliminate duplicates Z: 20 26.862 1.968 0.836 0.693 0.947 0.526 CB 1.509 14 residues pruned to eliminate duplicates Z: 10 15.417 2.018 0.449 0.812 1.000 0.778 CB 1.340 10 residues pruned to eliminate duplicates Z: 11 7.371 1.445 0.658 0.439 0.900 0.600 O 1.152 6 residues pruned to eliminate duplicates Z: 8 4.649 1.723 0.396 0.331 0.857 0.286 CB 1.026 8 residues pruned to eliminate duplicates Z: 9 9.828 1.801 0.275 0.797 0.875 0.750 CA 1.333 9 residues pruned to eliminate duplicates Z: 11 11.813 1.981 0.136 0.818 0.900 0.600 CB 1.400 11 residues pruned to eliminate duplicates Z: 8 3.001 1.430 0.360 0.438 0.714 0.429 CB 0.871 Z: 9 8.383 1.976 0.460 0.832 0.875 0.625 CB 0.881 9 residues pruned to eliminate duplicates Z: 10 13.120 1.980 0.547 0.838 0.889 0.889 CB 1.201 10 residues pruned to eliminate duplicates Z: 17 17.052 2.154 0.488 0.642 0.750 0.625 CA 1.554 17 residues pruned to eliminate duplicates Z: 6 6.706 1.930 0.103 0.829 0.800 0.600 CB 1.325 6 residues pruned to eliminate duplicates Z: 14 27.028 1.978 0.863 0.820 1.000 0.462 CB 1.541 14 residues pruned to eliminate duplicates Z: 11 22.972 2.159 0.566 0.888 1.000 0.900 CA 1.547 11 residues pruned to eliminate duplicates Z: 7 7.166 1.755 0.261 0.676 0.833 0.667 N 1.350 Z: 21 15.160 1.832 0.606 0.582 0.850 0.700 CB 1.253 17 residues pruned to eliminate duplicates Z: 7 4.736 1.524 0.462 0.306 0.833 0.500 O 1.292 Z: 6 2.670 1.559 0.300 0.363 0.800 0.400 O 0.853 Z: 8 7.587 1.775 0.269 0.535 1.000 0.429 CB 1.230 8 residues pruned to eliminate duplicates Z: 7 10.505 1.842 0.809 0.563 1.000 0.667 CA 1.211 15 residues pruned to eliminate duplicates Z: 6 3.748 1.530 0.324 0.310 1.000 0.400 CB 1.022 Z: 8 12.269 1.851 0.228 0.849 1.000 0.857 CA 1.513 13 residues pruned to eliminate duplicates Z: 7 5.878 1.629 0.036 0.685 1.000 0.667 CB 1.201 Z: 6 2.644 1.528 0.080 0.555 0.800 0.600 CB 0.849 6 1.944 1.445 0.481 0.268 0.600 0.400 O 0.882 ? Z: 19 22.392 1.968 0.710 0.712 0.944 0.556 CA 1.370 19 residues pruned to eliminate duplicates Z: 14 12.698 1.777 0.367 0.539 1.000 0.615 CB 1.396 16 residues pruned to eliminate duplicates Z: 11 8.715 1.737 0.394 0.608 0.900 0.500 CB 1.141 9 residues pruned to eliminate duplicates Z: 12 15.594 1.798 0.858 0.770 0.909 0.545 CA 1.219 12 residues pruned to eliminate duplicates Z: 20 19.056 2.078 0.385 0.448 0.947 0.579 CB 1.692 20 residues pruned to eliminate duplicates Z: 10 12.096 1.978 0.367 0.812 0.889 0.667 CA 1.278 10 residues pruned to eliminate duplicates Z: 11 4.527 1.705 0.380 0.226 0.800 0.500 CA 1.048 11 residues pruned to eliminate duplicates Z: 12 28.132 2.210 0.936 0.840 0.909 0.545 CA 1.628 12 residues pruned to eliminate duplicates Z: 9 18.731 2.104 0.886 0.885 1.000 0.875 CA 1.206 9 residues pruned to eliminate duplicates Z: 14 28.026 2.216 0.969 0.898 0.923 0.692 CB 1.380 14 residues pruned to eliminate duplicates Z: 12 5.685 1.712 0.207 0.624 0.909 0.636 CB 0.811 4 residues pruned to eliminate duplicates 6 0.926 1.122 0.556 0.712 1.000 0.800 CB 0.196 ? Z: 14 24.660 1.993 0.596 0.906 1.000 1.000 CA 1.529 14 residues pruned to eliminate duplicates Z: 30 18.085 2.020 0.597 0.631 0.793 0.552 CB 1.160 16 residues pruned to eliminate duplicates Z: 13 17.260 1.982 0.415 0.897 0.917 0.917 CB 1.387 13 residues pruned to eliminate duplicates Z: 8 5.126 1.681 0.014 0.501 1.000 0.571 O 1.136 6 residues pruned to eliminate duplicates Z: 7 9.709 2.055 0.108 0.680 1.000 0.667 CA 1.475 7 residues pruned to eliminate duplicates Z: 18 30.624 2.125 0.627 0.841 1.000 0.765 CA 1.603 18 residues pruned to eliminate duplicates Z: 7 5.602 1.429 0.509 0.646 0.833 0.667 O 1.110 7 residues pruned to eliminate duplicates Z: 14 5.907 1.599 0.681 0.418 0.615 0.462 N 1.079 14 residues pruned to eliminate duplicates Z: 6 4.220 1.776 0.143 0.807 1.000 0.800 CB 0.711 Z: 13 25.439 2.027 0.793 0.877 1.000 0.750 CA 1.467 13 residues pruned to eliminate duplicates Z: 12 12.674 1.978 0.375 0.594 0.909 0.818 CB 1.412 11 residues pruned to eliminate duplicates Z: 31 19.698 1.953 0.436 0.461 0.900 0.600 CB 1.482 31 residues pruned to eliminate duplicates Z: 14 21.940 2.037 0.403 0.804 1.000 0.923 CB 1.633 14 residues pruned to eliminate duplicates Z: 11 11.487 1.812 0.539 0.536 0.900 0.600 CA 1.397 11 residues pruned to eliminate duplicates Z: 19 21.567 2.112 0.568 0.645 0.889 0.722 CA 1.508 19 residues pruned to eliminate duplicates Z: 7 4.463 1.405 0.246 0.821 1.000 0.667 CA 0.788 7 residues pruned to eliminate duplicates Z: 12 17.924 2.292 0.412 0.618 1.000 0.818 CA 1.494 13 residues pruned to eliminate duplicates Z: 8 5.364 1.577 0.691 0.407 0.714 0.571 CB 1.173 7 residues pruned to eliminate duplicates Z: 8 5.743 1.770 0.370 0.427 0.714 0.571 CB 1.351 3 residues pruned to eliminate duplicates Z: 8 16.131 2.192 0.519 0.668 0.857 0.857 CA 1.829 8 residues pruned to eliminate duplicates Z: 19 17.113 2.018 0.550 0.556 0.944 0.778 CA 1.293 19 residues pruned to eliminate duplicates Z: 9 18.998 2.036 0.986 0.837 1.000 0.625 CA 1.243 6 1.792 1.622 -0.239 0.238 0.800 0.600 CB 1.101 ? Z: 6 4.029 1.549 0.104 0.493 1.000 0.800 O 1.061 Z: 14 19.146 1.892 1.075 0.803 0.923 0.692 CB 1.125 22 residues pruned to eliminate duplicates Z: 10 7.526 1.810 0.346 0.544 0.778 0.556 CB 1.268 7 residues pruned to eliminate duplicates Z: 16 24.824 2.158 0.403 0.879 1.000 0.733 CB 1.536 16 residues pruned to eliminate duplicates Z: 18 22.033 1.927 0.490 0.648 1.000 0.765 CA 1.623 18 residues pruned to eliminate duplicates Z: 13 6.603 1.582 0.125 0.383 0.917 0.583 O 1.324 13 residues pruned to eliminate duplicates Z: 6 3.318 1.123 0.339 0.770 1.000 0.600 N 0.777 Z: 14 7.134 1.512 0.471 0.324 0.923 0.538 CB 1.169 9 residues pruned to eliminate duplicates Z: 8 6.735 1.755 0.534 0.635 1.000 0.571 CA 0.833 Z: 13 8.289 1.773 0.140 0.469 0.917 0.500 CB 1.332 13 residues pruned to eliminate duplicates Z: 6 5.167 1.592 0.388 0.826 1.000 0.800 CB 0.789 Z: 6 3.035 1.341 0.213 0.607 0.800 0.600 CB 0.943 Z: 13 11.289 1.835 0.468 0.571 1.000 0.667 CB 1.129 13 residues pruned to eliminate duplicates Z: 6 6.230 1.707 0.377 0.551 1.000 0.200 N 1.128 Z: 12 3.403 1.455 0.228 0.244 0.727 0.455 N 1.062 Z: 23 28.008 1.996 0.822 0.665 0.864 0.636 CB 1.631 22 residues pruned to eliminate duplicates Z: 6 3.873 1.559 0.100 0.791 1.000 0.800 CA 0.782 6 residues pruned to eliminate duplicates Z: 8 2.406 1.402 0.939 0.211 0.429 0.286 CA 1.098 9 residues pruned to eliminate duplicates Z: 8 3.156 1.477 0.177 0.424 0.857 0.429 N 0.867 6 1.975 1.538 0.263 0.304 0.600 0.600 CB 0.942 ? Z: 15 15.000 1.852 0.560 0.810 1.000 0.786 CB 1.060 38 residues pruned to eliminate duplicates Z: 6 6.418 1.775 -0.081 0.762 1.000 1.000 CB 1.395 6 residues pruned to eliminate duplicates Z: 7 5.437 1.673 0.325 0.682 0.667 0.500 N 1.271 6 residues pruned to eliminate duplicates Z: 11 11.196 1.885 0.331 0.772 0.800 0.700 CB 1.387 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.735 1.197 0.701 0.430 1.000 0.600 CA 0.646 6 residues pruned to eliminate duplicates Z: 10 8.331 1.755 0.171 0.677 1.000 0.889 CA 1.149 19 residues pruned to eliminate duplicates Z: 7 4.644 1.272 0.911 0.548 1.000 0.833 CA 0.744 7 residues pruned to eliminate duplicates Z: 16 5.818 1.674 0.229 0.369 0.800 0.400 CB 1.050 23 residues pruned to eliminate duplicates Z: 28 20.047 2.040 0.499 0.602 0.852 0.593 CB 1.344 28 residues pruned to eliminate duplicates Z: 9 7.300 1.878 0.358 0.424 0.875 0.500 O 1.252 9 residues pruned to eliminate duplicates Z: 10 8.031 1.796 0.316 0.369 0.889 0.444 O 1.467 10 residues pruned to eliminate duplicates Z: 9 9.173 1.914 0.210 0.409 1.000 0.375 CB 1.541 9 residues pruned to eliminate duplicates Z: 10 11.623 1.831 0.602 0.514 0.889 0.444 O 1.464 11 residues pruned to eliminate duplicates Z: 6 2.169 1.393 0.673 0.231 0.600 0.400 N 0.949 6 residues pruned to eliminate duplicates Z: 12 11.057 1.844 0.246 0.566 1.000 0.636 CB 1.361 10 residues pruned to eliminate duplicates Z: 15 27.965 2.023 0.881 0.747 1.000 0.643 CA 1.575 15 residues pruned to eliminate duplicates Z: 16 34.722 2.273 0.714 0.789 1.000 0.733 CA 1.785 16 residues pruned to eliminate duplicates Z: 13 30.422 2.176 0.857 0.907 1.000 0.750 CB 1.544 13 residues pruned to eliminate duplicates Z: 17 26.258 2.178 0.800 0.733 0.938 0.750 CA 1.449 17 residues pruned to eliminate duplicates Z: 17 31.213 2.229 0.728 0.783 1.000 0.812 CA 1.579 17 residues pruned to eliminate duplicates Z: 17 23.513 2.146 0.622 0.686 0.938 0.625 CA 1.519 17 residues pruned to eliminate duplicates Z: 18 24.157 2.087 0.687 0.724 0.882 0.647 CA 1.540 18 residues pruned to eliminate duplicates Z: 17 34.840 2.209 0.900 0.756 1.000 0.688 CA 1.652 18 residues pruned to eliminate duplicates Z: 13 31.543 2.195 0.934 0.874 0.917 0.667 CA 1.703 13 residues pruned to eliminate duplicates Z: 17 24.461 2.216 0.687 0.735 0.875 0.625 CA 1.514 17 residues pruned to eliminate duplicates Z: 18 26.974 2.180 0.886 0.695 0.882 0.706 CA 1.509 18 residues pruned to eliminate duplicates Z: 20 24.856 2.032 0.819 0.702 0.895 0.632 CA 1.434 20 residues pruned to eliminate duplicates Z: 18 34.490 2.194 0.999 0.730 0.941 0.765 CA 1.647 17 residues pruned to eliminate duplicates Z: 6 2.778 1.525 0.448 0.295 0.800 0.600 CA 0.884 6 residues pruned to eliminate duplicates Z: 14 11.326 1.803 0.622 0.408 0.923 0.615 CB 1.282 17 residues pruned to eliminate duplicates Z: 6 3.406 2.023 0.786 0.321 0.600 0.400 CA 0.856 6 residues pruned to eliminate duplicates Z: 12 14.859 1.887 0.560 0.611 1.000 0.636 CB 1.370 12 residues pruned to eliminate duplicates Z: 8 17.643 2.173 0.952 0.674 0.857 0.857 CA 1.562 14 residues pruned to eliminate duplicates Z: 8 5.047 1.339 0.609 0.419 0.857 0.429 N 1.125 Z: 11 15.963 1.949 0.620 0.791 1.000 0.800 CA 1.239 11 residues pruned to eliminate duplicates Z: 7 9.973 2.034 0.223 0.653 1.000 0.500 CA 1.420 7 residues pruned to eliminate duplicates Z: 6 13.757 2.186 0.754 0.775 1.000 0.600 CB 1.259 6 residues pruned to eliminate duplicates Z: 11 17.644 2.054 0.572 0.740 1.000 0.400 CB 1.393 11 residues pruned to eliminate duplicates Z: 11 11.733 2.035 0.367 0.657 0.800 0.500 CB 1.442 11 residues pruned to eliminate duplicates Z: 18 9.851 1.713 0.740 0.512 0.765 0.412 CB 1.036 18 residues pruned to eliminate duplicates Z: 8 14.806 2.146 0.892 0.810 0.714 0.571 CB 1.474 8 residues pruned to eliminate duplicates Z: 15 8.860 1.708 0.568 0.567 0.786 0.286 CB 1.055 15 residues pruned to eliminate duplicates Z: 11 18.925 1.976 0.817 0.778 0.900 0.600 CB 1.449 11 residues pruned to eliminate duplicates Z: 6 7.221 1.926 0.301 0.688 1.000 0.600 CB 1.084 Z: 6 8.590 1.972 0.242 0.664 1.000 0.400 CB 1.348 6 residues pruned to eliminate duplicates Z: 8 6.763 1.807 0.155 0.624 1.000 0.571 CB 1.090 7 residues pruned to eliminate duplicates Z: 14 21.682 2.010 0.542 0.885 0.923 0.615 CA 1.517 14 residues pruned to eliminate duplicates Z: 14 22.879 2.075 0.716 0.823 0.923 0.615 CA 1.460 14 residues pruned to eliminate duplicates Z: 20 23.147 2.012 0.763 0.719 0.895 0.579 CA 1.373 20 residues pruned to eliminate duplicates Z: 16 19.352 1.980 0.628 0.731 0.933 0.533 CA 1.349 16 residues pruned to eliminate duplicates Z: 20 29.132 2.030 0.875 0.732 0.947 0.737 CB 1.505 21 residues pruned to eliminate duplicates Z: 16 25.320 1.975 0.841 0.831 0.933 0.533 CA 1.447 16 residues pruned to eliminate duplicates Z: 15 25.913 1.999 0.811 0.761 1.000 0.286 CA 1.517 15 residues pruned to eliminate duplicates Z: 21 24.316 1.978 0.766 0.654 0.900 0.550 CA 1.499 21 residues pruned to eliminate duplicates Z: 16 23.190 2.011 0.930 0.724 0.867 0.333 CB 1.455 16 residues pruned to eliminate duplicates Z: 15 26.189 2.004 0.878 0.763 0.929 0.714 N 1.585 15 residues pruned to eliminate duplicates Z: 15 26.526 2.023 0.870 0.781 0.929 0.643 N 1.575 15 residues pruned to eliminate duplicates Z: 21 25.012 1.992 0.785 0.678 0.950 0.500 CA 1.406 61 residues pruned to eliminate duplicates Z: 16 32.086 2.005 1.062 0.815 1.000 0.400 CA 1.524 16 residues pruned to eliminate duplicates Z: 18 26.348 1.977 0.946 0.727 0.941 0.529 CA 1.438 18 residues pruned to eliminate duplicates Z: 6 2.323 1.689 0.281 0.270 0.600 0.400 CB 1.040 Z: 6 5.225 1.787 0.145 0.369 1.000 0.800 CA 1.313 Z: 12 11.698 1.959 0.542 0.602 0.909 0.727 CA 1.165 17 residues pruned to eliminate duplicates Z: 10 16.287 2.041 0.686 0.758 1.000 0.778 CA 1.254 10 residues pruned to eliminate duplicates Z: 12 16.537 2.020 0.872 0.707 1.000 0.545 CB 1.093 12 residues pruned to eliminate duplicates Z: 14 18.773 2.051 0.742 0.623 0.923 0.692 CA 1.406 11 residues pruned to eliminate duplicates Z: 9 14.956 2.197 0.723 0.804 0.875 0.625 CA 1.225 9 residues pruned to eliminate duplicates Z: 23 17.399 1.895 0.755 0.561 0.955 0.909 CB 1.101 37 residues pruned to eliminate duplicates Z: 14 21.234 2.105 0.817 0.642 0.923 0.538 CB 1.460 Z: 10 20.693 1.995 1.005 0.841 1.000 1.000 CB 1.286 11 residues pruned to eliminate duplicates Z: 14 11.373 1.870 0.850 0.623 0.769 0.462 CB 1.056 14 residues pruned to eliminate duplicates Z: 13 13.976 2.020 0.841 0.530 0.833 0.417 CB 1.263 13 residues pruned to eliminate duplicates Z: 14 19.936 2.090 0.834 0.652 0.923 0.462 CB 1.357 14 residues pruned to eliminate duplicates Z: 12 7.986 1.782 0.399 0.534 0.727 0.636 CB 1.285 12 residues pruned to eliminate duplicates Z: 16 14.007 1.986 0.389 0.558 0.867 0.600 CA 1.430 14 residues pruned to eliminate duplicates Z: 8 10.248 1.975 0.130 0.860 0.857 0.714 CA 1.489 8 residues pruned to eliminate duplicates Z: 7 9.259 2.255 -0.108 0.728 1.000 1.000 CA 1.530 7 residues pruned to eliminate duplicates Z: 14 13.081 1.969 0.711 0.453 0.846 0.462 CB 1.335 14 residues pruned to eliminate duplicates Z: 9 11.795 1.960 0.738 0.457 0.875 0.250 CB 1.461 9 residues pruned to eliminate duplicates Z: 7 8.980 2.042 0.777 0.554 0.833 0.333 CB 1.150 7 residues pruned to eliminate duplicates Z: 7 9.063 2.017 0.501 0.549 1.000 0.333 CB 1.164 7 residues pruned to eliminate duplicates Z: 7 5.616 1.626 0.573 0.520 0.833 0.333 CA 1.055 Z: 6 5.160 1.684 0.439 0.564 1.000 0.400 CB 0.895 6 residues pruned to eliminate duplicates Z: 14 12.775 1.787 0.571 0.604 0.923 0.769 CB 1.238 12 residues pruned to eliminate duplicates Z: 9 10.749 1.896 0.262 0.725 1.000 0.875 CB 1.296 9 residues pruned to eliminate duplicates Z: 13 3.797 1.594 0.242 0.215 0.750 0.583 CB 1.033 13 residues pruned to eliminate duplicates Z: 8 3.557 1.693 0.132 0.259 0.857 0.286 CB 1.078 11 residues pruned to eliminate duplicates Z: 6 3.561 1.787 -0.110 0.245 1.000 0.400 O 1.344 Z: 6 4.038 1.620 0.224 0.461 1.000 0.600 C 0.947 5 residues pruned to eliminate duplicates Z: 7 3.809 1.423 0.829 0.274 0.667 0.667 CB 1.159 Z: 7 8.021 1.675 0.833 0.314 1.000 0.667 CA 1.310 7 residues pruned to eliminate duplicates Z: 12 20.445 2.071 0.618 0.672 1.000 0.818 CA 1.570 12 residues pruned to eliminate duplicates Z: 13 24.331 2.294 0.355 0.612 1.000 1.000 CB 2.032 20 residues pruned to eliminate duplicates Z: 18 22.796 2.146 0.352 0.624 1.000 0.824 CB 1.696 18 residues pruned to eliminate duplicates Z: 19 20.998 2.106 0.243 0.626 1.000 0.722 CB 1.679 19 residues pruned to eliminate duplicates Z: 18 26.572 2.147 0.489 0.654 1.000 0.765 CB 1.748 18 residues pruned to eliminate duplicates Z: 19 21.426 2.078 0.300 0.601 1.000 0.722 CB 1.697 19 residues pruned to eliminate duplicates Z: 32 19.759 1.933 0.515 0.488 0.903 0.484 CB 1.358 32 residues pruned to eliminate duplicates Z: 21 22.763 2.055 0.419 0.524 1.000 0.750 CA 1.705 21 residues pruned to eliminate duplicates Z: 24 17.072 1.870 0.383 0.515 0.957 0.652 CA 1.418 24 residues pruned to eliminate duplicates Z: 32 25.790 2.006 0.445 0.567 0.968 0.613 CA 1.547 32 residues pruned to eliminate duplicates Z: 6 3.317 1.458 0.175 0.462 0.800 0.600 CA 1.124 6 residues pruned to eliminate duplicates Z: 30 24.851 2.069 0.340 0.593 0.966 0.621 CA 1.577 30 residues pruned to eliminate duplicates Z: 33 19.994 1.906 0.441 0.492 0.906 0.469 CB 1.431 33 residues pruned to eliminate duplicates Z: 32 23.554 1.994 0.368 0.557 0.935 0.613 CA 1.569 32 residues pruned to eliminate duplicates Z: 36 21.886 1.978 0.334 0.511 0.914 0.514 CA 1.517 36 residues pruned to eliminate duplicates Z: 31 27.173 2.042 0.588 0.555 0.933 0.633 CA 1.554 32 residues pruned to eliminate duplicates Z: 10 20.507 2.065 0.976 0.887 1.000 0.444 CA 1.208 10 residues pruned to eliminate duplicates Z: 13 16.625 1.980 0.558 0.705 1.000 0.583 CA 1.291 11 residues pruned to eliminate duplicates Z: 11 16.292 1.917 0.852 0.836 1.000 0.700 CA 1.087 11 residues pruned to eliminate duplicates Z: 36 26.422 1.947 0.476 0.587 0.971 0.714 CB 1.471 36 residues pruned to eliminate duplicates Z: 34 25.271 1.934 0.586 0.542 0.939 0.515 CB 1.466 34 residues pruned to eliminate duplicates Z: 12 16.647 1.904 1.085 0.812 1.000 0.727 CA 0.964 12 residues pruned to eliminate duplicates Z: 36 26.910 1.958 0.568 0.649 0.914 0.629 CA 1.410 50 residues pruned to eliminate duplicates Z: 12 16.801 1.951 0.720 0.784 1.000 0.455 CA 1.176 12 residues pruned to eliminate duplicates Z: 21 14.621 1.872 0.597 0.575 0.950 0.400 CB 1.071 21 residues pruned to eliminate duplicates Z: 36 27.128 1.953 0.526 0.575 0.971 0.629 CA 1.474 36 residues pruned to eliminate duplicates Z: 19 24.310 2.171 0.621 0.641 0.889 0.667 CB 1.606 19 residues pruned to eliminate duplicates Z: 34 22.856 1.979 0.506 0.538 1.000 0.697 CB 1.286 34 residues pruned to eliminate duplicates Z: 26 25.699 2.077 0.494 0.655 1.000 0.800 CB 1.435 26 residues pruned to eliminate duplicates Z: 23 31.024 2.215 0.616 0.723 1.000 0.818 CB 1.510 23 residues pruned to eliminate duplicates Z: 30 21.274 2.044 0.461 0.550 0.931 0.724 CB 1.353 30 residues pruned to eliminate duplicates Z: 17 22.013 2.164 0.811 0.701 0.875 0.750 CB 1.336 17 residues pruned to eliminate duplicates Z: 25 25.274 2.105 0.644 0.642 0.958 0.708 CB 1.361 25 residues pruned to eliminate duplicates Z: 25 29.116 2.135 0.586 0.729 1.000 0.833 CB 1.428 25 residues pruned to eliminate duplicates Z: 20 19.351 2.052 0.715 0.607 0.842 0.526 CB 1.353 20 residues pruned to eliminate duplicates Z: 28 26.550 2.008 0.516 0.684 0.963 0.741 CB 1.471 28 residues pruned to eliminate duplicates Z: 37 23.849 1.944 0.582 0.598 0.944 0.750 CB 1.247 38 residues pruned to eliminate duplicates Z: 17 32.192 2.171 0.758 0.930 1.000 0.812 CB 1.475 17 residues pruned to eliminate duplicates Z: 26 29.314 2.141 0.581 0.700 0.960 0.720 CB 1.503 26 residues pruned to eliminate duplicates Z: 15 23.274 2.267 0.539 0.719 0.929 0.571 CB 1.575 15 residues pruned to eliminate duplicates Z: 16 22.249 2.230 0.473 0.772 0.867 0.867 CB 1.586 16 residues pruned to eliminate duplicates Z: 39 35.389 2.122 0.558 0.699 0.895 0.658 CB 1.618 53 residues pruned to eliminate duplicates Z: 15 27.638 2.263 0.668 0.868 0.929 0.786 CA 1.540 15 residues pruned to eliminate duplicates Z: 34 23.621 1.972 0.567 0.624 0.909 0.667 CB 1.302 34 residues pruned to eliminate duplicates Z: 50 36.187 2.061 0.574 0.665 0.898 0.714 CB 1.524 50 residues pruned to eliminate duplicates Z: 25 19.333 1.898 0.585 0.527 0.875 0.500 CB 1.461 25 residues pruned to eliminate duplicates Z: 25 25.648 2.015 0.643 0.617 0.875 0.625 CA 1.618 25 residues pruned to eliminate duplicates Z: 22 26.729 2.124 0.549 0.664 0.905 0.667 CB 1.683 22 residues pruned to eliminate duplicates Z: 22 24.992 2.142 0.722 0.668 0.857 0.619 CB 1.477 22 residues pruned to eliminate duplicates Z: 23 26.609 2.090 0.632 0.642 0.909 0.773 CB 1.602 23 residues pruned to eliminate duplicates Z: 22 29.511 2.182 0.517 0.686 0.952 0.762 CB 1.722 22 residues pruned to eliminate duplicates Z: 20 31.596 2.219 0.592 0.738 0.947 0.789 CB 1.750 20 residues pruned to eliminate duplicates Z: 21 30.223 2.175 0.623 0.712 0.900 0.700 CB 1.756 21 residues pruned to eliminate duplicates Z: 24 24.429 2.027 0.699 0.639 0.870 0.652 CB 1.493 24 residues pruned to eliminate duplicates Z: 21 26.620 2.189 0.578 0.654 0.900 0.800 CB 1.659 21 residues pruned to eliminate duplicates Z: 24 25.959 2.081 0.760 0.622 0.870 0.739 CB 1.515 24 residues pruned to eliminate duplicates Z: 22 25.316 2.157 0.617 0.646 0.905 0.667 CB 1.527 22 residues pruned to eliminate duplicates Z: 23 29.467 2.101 0.672 0.690 0.909 0.727 CB 1.654 23 residues pruned to eliminate duplicates Z: 23 27.611 2.147 0.619 0.653 0.909 0.773 CB 1.615 23 residues pruned to eliminate duplicates Z: 23 28.066 2.128 0.713 0.643 0.909 0.682 CB 1.579 23 residues pruned to eliminate duplicates Z: 22 28.661 2.149 0.678 0.684 0.905 0.762 CB 1.619 22 residues pruned to eliminate duplicates Z: 20 35.850 2.232 0.741 0.761 0.947 0.737 CB 1.772 20 residues pruned to eliminate duplicates Z: 13 26.142 2.101 0.842 0.841 1.000 0.750 CB 1.455 13 residues pruned to eliminate duplicates Z: 23 28.690 2.099 0.770 0.656 0.909 0.727 CB 1.566 23 residues pruned to eliminate duplicates Z: 6 2.447 1.517 1.097 0.229 0.400 0.200 O 1.179 6 residues pruned to eliminate duplicates Z: 7 5.326 1.826 0.487 0.302 0.667 0.500 CB 1.499 7 residues pruned to eliminate duplicates Z: 13 11.267 1.993 0.599 0.341 0.833 0.500 CB 1.456 13 residues pruned to eliminate duplicates Z: 13 16.305 2.133 0.426 0.645 0.917 0.667 CA 1.475 13 residues pruned to eliminate duplicates Z: 27 22.739 2.040 0.613 0.540 0.923 0.731 CA 1.412 31 residues pruned to eliminate duplicates Z: 12 13.209 2.022 0.481 0.643 0.909 0.818 CB 1.281 12 residues pruned to eliminate duplicates Z: 17 15.680 2.021 0.556 0.464 0.875 0.500 CB 1.478 14 residues pruned to eliminate duplicates Z: 10 14.206 2.033 0.328 0.851 1.000 0.889 CB 1.298 10 residues pruned to eliminate duplicates Z: 10 11.752 2.105 0.768 0.676 0.778 0.667 CA 1.151 10 residues pruned to eliminate duplicates Z: 21 12.871 1.806 0.649 0.417 0.800 0.450 CB 1.317 21 residues pruned to eliminate duplicates Z: 14 14.916 2.050 0.654 0.602 0.769 0.462 CA 1.440 14 residues pruned to eliminate duplicates Z: 12 18.189 2.138 0.505 0.654 1.000 0.636 CA 1.476 12 residues pruned to eliminate duplicates Z: 28 22.330 2.015 0.540 0.528 0.963 0.630 CB 1.398 28 residues pruned to eliminate duplicates Z: 11 17.768 2.052 0.891 0.674 1.000 0.400 CA 1.233 11 residues pruned to eliminate duplicates Z: 24 24.846 2.041 0.721 0.606 0.957 0.739 CA 1.394 24 residues pruned to eliminate duplicates Z: 8 7.462 1.678 0.361 0.577 1.000 0.714 CA 1.147 8 residues pruned to eliminate duplicates Z: 16 10.953 1.872 0.379 0.466 0.867 0.600 CA 1.310 16 residues pruned to eliminate duplicates Z: 28 22.642 2.034 0.626 0.559 0.889 0.593 CB 1.399 28 residues pruned to eliminate duplicates Z: 9 6.010 1.536 0.430 0.473 1.000 0.375 CB 0.994 9 residues pruned to eliminate duplicates Z: 13 15.485 1.984 0.294 0.692 1.000 0.833 CB 1.460 14 residues pruned to eliminate duplicates 276 residues left after pruning, divided into chains as follows: A: 13 B: 9 C: 7 D: 16 E: 12 F: 17 G: 13 H: 7 I: 21 J: 15 K: 9 L: 16 M: 12 N: 39 O: 41 P: 29 CC for partial structure against native data = 24.68 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.475, Connect. = 0.671 for dens.mod. cycle 1 = 0.300, Contrast = 0.544, Connect. = 0.699 for dens.mod. cycle 2 = 0.300, Contrast = 0.609, Connect. = 0.733 for dens.mod. cycle 3 = 0.300, Contrast = 0.604, Connect. = 0.736 for dens.mod. cycle 4 = 0.300, Contrast = 0.603, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.600, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.600, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.598, Connect. = 0.748 for dens.mod. cycle 8 = 0.300, Contrast = 0.597, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.595, Connect. = 0.750 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2473 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 481 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 25.248 2.311 0.516 0.920 0.857 0.857 CB 1.583 B: 16 27.655 2.260 0.721 0.858 0.867 0.800 CB 1.560 15 residues pruned to eliminate duplicates C: 13 27.090 2.246 0.509 0.883 1.000 0.833 CA 1.669 D: 13 23.079 2.257 0.625 0.846 0.833 0.833 CB 1.620 13 residues pruned to eliminate duplicates E: 13 24.853 2.223 0.316 0.917 1.000 0.917 CA 1.731 13 residues pruned to eliminate duplicates F: 10 17.669 2.049 0.862 0.787 0.889 0.556 CA 1.350 G: 8 14.456 2.073 0.606 0.660 1.000 0.714 CA 1.415 H: 12 24.823 2.292 0.438 0.904 1.000 0.909 CA 1.617 12 residues pruned to eliminate duplicates I: 23 23.628 2.001 0.705 0.652 0.773 0.727 CB 1.659 J: 16 23.692 2.152 0.517 0.875 0.933 0.600 CB 1.460 15 residues pruned to eliminate duplicates K: 9 9.658 2.063 0.149 0.491 0.875 0.625 CA 1.662 9 residues pruned to eliminate duplicates L: 14 17.427 1.928 0.335 0.918 0.923 0.846 CA 1.434 M: 10 18.533 2.239 0.456 0.887 1.000 0.889 CA 1.366 N: 14 13.748 1.768 0.618 0.619 0.923 0.615 CB 1.291 8 residues pruned to eliminate duplicates O: 12 22.616 2.183 0.701 0.864 0.818 0.818 CB 1.646 15 residues pruned to eliminate duplicates P: 9 11.682 1.875 0.431 0.730 0.875 0.625 CA 1.429 Q: 22 23.892 2.111 0.505 0.668 0.857 0.714 CB 1.640 22 residues pruned to eliminate duplicates R: 17 11.958 1.983 0.251 0.538 0.875 0.688 CB 1.326 S: 22 26.622 2.055 0.761 0.595 0.905 0.810 CA 1.621 22 residues pruned to eliminate duplicates T: 11 13.397 2.005 0.892 0.734 0.800 0.600 CB 1.131 U: 9 14.625 2.182 0.450 0.795 1.000 0.875 CA 1.262 10 residues pruned to eliminate duplicates V: 8 10.443 1.998 0.365 0.792 0.857 0.857 CB 1.306 8 residues pruned to eliminate duplicates W: 12 19.402 2.134 0.816 0.841 0.727 0.455 CB 1.549 12 residues pruned to eliminate duplicates X: 15 32.434 2.229 0.850 0.923 0.929 0.714 CB 1.591 17 residues pruned to eliminate duplicates Y: 14 11.326 1.865 0.570 0.489 0.846 0.692 CB 1.282 Z: 13 29.632 2.264 0.860 0.857 0.917 0.917 CB 1.633 13 residues pruned to eliminate duplicates Z: 7 7.768 2.073 0.295 0.664 1.000 0.833 CB 1.015 Z: 13 32.733 2.265 0.919 0.884 0.917 0.833 CA 1.713 13 residues pruned to eliminate duplicates Z: 9 20.686 2.265 0.815 0.886 1.000 0.625 CA 1.283 9 residues pruned to eliminate duplicates Z: 21 32.360 2.176 0.696 0.722 0.900 0.800 CA 1.783 22 residues pruned to eliminate duplicates Z: 6 4.827 1.860 -0.105 0.592 1.000 0.600 CB 1.188 Z: 13 17.880 2.117 0.122 0.873 1.000 1.000 CA 1.582 13 residues pruned to eliminate duplicates Z: 11 14.642 1.849 0.461 0.817 0.900 0.800 CA 1.447 9 residues pruned to eliminate duplicates Z: 7 8.258 1.975 0.001 0.515 1.000 0.667 C 1.680 Z: 11 8.861 1.985 0.147 0.860 1.000 0.800 CB 0.905 11 residues pruned to eliminate duplicates Z: 16 29.931 2.301 0.723 0.882 0.933 0.867 CB 1.512 16 residues pruned to eliminate duplicates Z: 19 22.476 2.076 0.294 0.724 0.944 0.778 CB 1.706 20 residues pruned to eliminate duplicates Z: 7 18.986 2.349 0.472 0.904 1.000 0.833 CA 1.596 Z: 10 19.559 2.105 0.836 0.786 1.000 0.778 CB 1.312 10 residues pruned to eliminate duplicates Z: 7 12.862 2.228 0.112 0.889 1.000 0.833 CB 1.525 7 residues pruned to eliminate duplicates Z: 10 14.416 2.117 1.048 0.690 0.778 0.444 CB 1.198 10 residues pruned to eliminate duplicates Z: 13 17.999 1.889 0.517 0.834 1.000 0.917 CA 1.359 Z: 8 14.326 2.209 0.384 0.638 0.857 0.714 CA 1.816 8 residues pruned to eliminate duplicates Z: 13 25.752 2.247 0.547 0.860 0.917 0.833 CA 1.715 13 residues pruned to eliminate duplicates Z: 17 22.697 2.101 0.395 0.865 0.938 0.688 CB 1.513 16 residues pruned to eliminate duplicates Z: 16 9.837 1.810 0.598 0.435 0.733 0.467 CB 1.280 10 residues pruned to eliminate duplicates Z: 7 5.252 1.978 0.203 0.594 1.000 0.833 CB 0.824 7 residues pruned to eliminate duplicates Z: 14 17.065 1.916 0.523 0.741 0.846 0.692 CB 1.545 14 residues pruned to eliminate duplicates Z: 9 7.091 1.820 0.400 0.778 0.750 0.500 CB 1.026 8 residues pruned to eliminate duplicates Z: 16 33.612 2.203 0.894 0.899 1.000 0.933 CB 1.487 16 residues pruned to eliminate duplicates Z: 10 17.739 2.113 0.758 0.823 0.889 0.556 CB 1.353 10 residues pruned to eliminate duplicates Z: 8 3.959 1.911 -0.070 0.365 0.714 0.571 CA 1.362 8 residues pruned to eliminate duplicates Z: 14 25.058 1.959 0.665 0.876 1.000 0.692 CA 1.548 13 residues pruned to eliminate duplicates Z: 8 10.591 1.907 1.036 0.601 0.714 0.714 CA 1.311 8 residues pruned to eliminate duplicates Z: 7 7.703 2.029 0.240 0.439 0.833 0.667 CB 1.597 Z: 18 20.127 2.206 0.396 0.667 0.824 0.471 CA 1.649 13 residues pruned to eliminate duplicates Z: 18 22.098 1.994 0.551 0.878 0.941 0.706 CB 1.336 18 residues pruned to eliminate duplicates Z: 18 27.807 2.204 0.605 0.694 0.941 0.765 CA 1.696 18 residues pruned to eliminate duplicates Z: 13 23.596 2.249 0.574 0.855 0.917 0.750 CA 1.549 13 residues pruned to eliminate duplicates Z: 6 6.235 1.813 1.012 0.534 0.600 0.600 CA 1.232 Z: 14 18.366 1.809 0.605 0.889 0.923 0.692 CB 1.368 14 residues pruned to eliminate duplicates Z: 9 8.401 1.810 0.239 0.751 0.875 0.625 CB 1.210 10 residues pruned to eliminate duplicates Z: 12 24.955 2.138 0.721 0.878 1.000 0.636 CA 1.484 12 residues pruned to eliminate duplicates Z: 15 21.221 1.884 0.400 0.888 1.000 0.786 CB 1.549 15 residues pruned to eliminate duplicates Z: 12 32.278 2.212 0.883 0.927 1.000 0.727 CB 1.637 12 residues pruned to eliminate duplicates Z: 10 15.659 1.945 0.884 0.821 0.889 0.667 CB 1.212 11 residues pruned to eliminate duplicates Z: 15 22.190 2.213 0.353 0.854 0.929 0.714 CB 1.575 15 residues pruned to eliminate duplicates Z: 17 23.742 2.166 0.300 0.887 1.000 0.688 CB 1.520 17 residues pruned to eliminate duplicates Z: 9 5.386 1.761 0.232 0.446 0.750 0.625 CB 1.238 3 residues pruned to eliminate duplicates Z: 13 21.335 1.916 0.454 0.906 1.000 0.917 CA 1.572 13 residues pruned to eliminate duplicates Z: 9 6.189 1.966 0.023 0.417 0.750 0.500 O 1.581 7 residues pruned to eliminate duplicates Z: 12 9.936 1.772 0.241 0.632 1.000 0.636 CB 1.203 Z: 15 23.110 1.999 0.492 0.866 1.000 0.929 CA 1.515 15 residues pruned to eliminate duplicates Z: 8 4.353 1.716 0.183 0.511 0.714 0.429 CA 1.122 6 residues pruned to eliminate duplicates Z: 12 19.863 1.982 0.533 0.882 0.909 0.818 CA 1.569 12 residues pruned to eliminate duplicates Z: 12 18.013 2.230 0.293 0.829 0.909 0.909 CA 1.558 12 residues pruned to eliminate duplicates Z: 9 10.544 1.883 0.480 0.678 0.875 0.625 CB 1.298 Z: 8 15.376 2.084 0.278 0.785 1.000 0.714 CA 1.698 9 residues pruned to eliminate duplicates Z: 9 17.751 2.061 0.480 0.825 1.000 0.625 CA 1.553 7 residues pruned to eliminate duplicates Z: 15 20.522 1.904 0.522 0.886 0.929 0.714 N 1.470 15 residues pruned to eliminate duplicates Z: 10 15.092 2.139 0.378 0.879 0.778 0.667 CA 1.591 10 residues pruned to eliminate duplicates Z: 28 21.826 1.968 0.660 0.553 0.889 0.519 CB 1.374 8 residues pruned to eliminate duplicates Z: 8 5.679 1.852 0.085 0.315 0.857 0.429 N 1.529 8 residues pruned to eliminate duplicates Z: 13 27.964 2.276 0.701 0.892 0.917 0.667 CA 1.634 13 residues pruned to eliminate duplicates Z: 9 7.124 1.887 0.218 0.381 0.875 0.500 N 1.421 9 residues pruned to eliminate duplicates Z: 12 14.080 1.777 0.468 0.850 0.909 0.818 CA 1.327 11 residues pruned to eliminate duplicates Z: 16 22.887 2.165 0.819 0.892 0.867 0.600 CB 1.243 16 residues pruned to eliminate duplicates Z: 13 17.491 2.352 0.013 0.886 0.917 0.917 CB 1.668 13 residues pruned to eliminate duplicates Z: 11 11.406 1.737 0.454 0.591 1.000 0.500 CB 1.310 7 residues pruned to eliminate duplicates Z: 16 27.379 2.189 0.419 0.919 1.000 0.867 CB 1.604 16 residues pruned to eliminate duplicates Z: 11 15.355 2.064 0.685 0.818 0.900 0.600 CA 1.176 11 residues pruned to eliminate duplicates Z: 9 15.925 2.018 0.525 0.891 0.875 0.625 CA 1.503 9 residues pruned to eliminate duplicates Z: 7 4.155 1.593 0.925 0.395 0.833 0.500 CB 0.742 Z: 12 29.360 2.016 1.035 0.916 0.909 0.273 CA 1.676 13 residues pruned to eliminate duplicates Z: 12 17.088 1.955 0.443 0.820 0.909 0.636 CB 1.522 12 residues pruned to eliminate duplicates Z: 16 27.081 2.233 0.541 0.865 0.933 0.933 CB 1.594 16 residues pruned to eliminate duplicates Z: 12 19.841 1.964 0.881 0.868 1.000 0.818 CA 1.184 12 residues pruned to eliminate duplicates Z: 19 29.411 2.068 0.929 0.650 0.889 0.667 CB 1.700 19 residues pruned to eliminate duplicates Z: 13 21.171 2.057 0.897 0.886 0.917 0.750 CB 1.233 13 residues pruned to eliminate duplicates Z: 12 16.630 1.973 0.501 0.790 0.909 0.545 CB 1.444 13 residues pruned to eliminate duplicates Z: 8 3.221 1.462 0.557 0.363 0.714 0.286 CB 0.868 Z: 9 8.816 2.011 0.248 0.432 1.000 0.375 CB 1.332 9 residues pruned to eliminate duplicates Z: 13 18.340 1.808 0.604 0.872 1.000 0.750 CA 1.331 12 residues pruned to eliminate duplicates Z: 10 8.013 1.793 0.469 0.412 0.778 0.556 CB 1.429 Z: 7 9.022 1.932 0.573 0.579 1.000 0.667 CA 1.123 7 residues pruned to eliminate duplicates Z: 12 15.024 1.765 0.480 0.838 1.000 0.818 CB 1.295 12 residues pruned to eliminate duplicates Z: 8 6.669 1.926 -0.113 0.898 0.857 0.857 CB 1.232 8 residues pruned to eliminate duplicates Z: 7 5.765 1.623 0.250 0.543 1.000 0.833 CB 1.112 Z: 13 25.367 2.223 0.656 0.868 0.917 0.750 CB 1.586 13 residues pruned to eliminate duplicates Z: 10 21.707 2.258 0.729 0.890 1.000 0.556 CA 1.333 10 residues pruned to eliminate duplicates Z: 11 4.138 1.595 0.074 0.347 0.900 0.600 CB 1.002 Z: 16 26.339 2.158 0.761 0.894 0.933 0.800 CB 1.374 16 residues pruned to eliminate duplicates Z: 18 26.485 2.190 0.491 0.758 0.941 0.765 CB 1.662 18 residues pruned to eliminate duplicates Z: 14 20.943 1.855 0.489 0.875 1.000 0.538 N 1.530 14 residues pruned to eliminate duplicates Z: 15 12.650 1.895 0.467 0.548 0.857 0.714 CB 1.354 15 residues pruned to eliminate duplicates Z: 14 13.806 1.871 0.482 0.618 0.923 0.615 CA 1.338 14 residues pruned to eliminate duplicates Z: 9 7.057 1.752 0.590 0.287 0.875 0.500 CB 1.301 9 residues pruned to eliminate duplicates Z: 10 26.087 2.191 0.904 0.909 1.000 0.333 CA 1.479 10 residues pruned to eliminate duplicates Z: 12 17.236 1.958 0.489 0.878 1.000 0.818 CB 1.293 12 residues pruned to eliminate duplicates Z: 9 17.627 2.115 0.888 0.842 1.000 0.500 CB 1.163 9 residues pruned to eliminate duplicates Z: 17 27.186 2.079 0.792 0.874 0.938 0.875 CB 1.416 17 residues pruned to eliminate duplicates Z: 13 15.346 1.861 0.518 0.792 0.917 0.750 CA 1.324 13 residues pruned to eliminate duplicates Z: 7 6.931 1.994 0.290 0.525 0.667 0.667 O 1.610 Z: 10 16.845 2.189 0.236 0.612 1.000 0.889 CA 1.867 17 residues pruned to eliminate duplicates Z: 19 14.974 1.951 0.406 0.505 0.833 0.611 CB 1.536 19 residues pruned to eliminate duplicates Z: 15 24.833 1.906 0.699 0.870 1.000 0.857 CA 1.497 15 residues pruned to eliminate duplicates Z: 6 11.870 1.985 0.562 0.591 1.000 0.600 CA 1.569 Z: 11 17.977 1.954 0.964 0.839 1.000 0.500 CA 1.107 11 residues pruned to eliminate duplicates Z: 9 12.083 1.893 0.303 0.784 1.000 0.875 CB 1.348 9 residues pruned to eliminate duplicates Z: 15 10.790 1.899 0.361 0.538 0.857 0.714 CA 1.253 15 residues pruned to eliminate duplicates Z: 6 3.955 1.573 0.373 0.427 0.800 0.600 CB 1.105 Z: 11 8.329 1.929 0.249 0.451 1.000 0.600 CB 1.150 11 residues pruned to eliminate duplicates Z: 9 10.811 2.055 0.093 0.866 0.875 0.750 CA 1.424 9 residues pruned to eliminate duplicates Z: 9 13.752 1.900 0.690 0.780 0.875 0.875 CB 1.352 Z: 13 20.496 1.876 0.537 0.903 1.000 0.833 CA 1.462 13 residues pruned to eliminate duplicates Z: 9 12.982 2.036 0.314 0.797 0.875 0.750 CB 1.511 9 residues pruned to eliminate duplicates Z: 8 14.952 2.072 0.650 0.819 0.857 0.571 CA 1.462 8 residues pruned to eliminate duplicates Z: 11 18.064 2.041 0.860 0.831 1.000 0.700 CA 1.131 11 residues pruned to eliminate duplicates Z: 17 18.430 1.994 0.579 0.669 0.875 0.688 CB 1.430 17 residues pruned to eliminate duplicates Z: 12 16.502 1.913 0.557 0.813 1.000 0.727 CB 1.272 12 residues pruned to eliminate duplicates Z: 10 16.249 1.999 0.606 0.794 0.889 0.889 CA 1.466 10 residues pruned to eliminate duplicates Z: 16 11.491 1.809 0.366 0.449 0.933 0.533 CB 1.356 15 residues pruned to eliminate duplicates Z: 6 4.584 1.912 0.045 0.556 0.800 0.600 N 1.215 Z: 13 7.074 1.769 0.182 0.428 0.833 0.500 CB 1.262 13 residues pruned to eliminate duplicates Z: 6 8.546 1.998 0.083 0.806 1.000 0.800 CB 1.352 6 residues pruned to eliminate duplicates Z: 18 31.025 2.211 0.660 0.735 0.941 0.765 CB 1.763 19 residues pruned to eliminate duplicates Z: 11 9.916 1.866 0.503 0.478 0.900 0.800 CB 1.270 11 residues pruned to eliminate duplicates Z: 15 12.975 1.889 0.449 0.597 0.929 0.786 CA 1.243 15 residues pruned to eliminate duplicates 6 1.499 1.427 0.462 0.295 0.600 0.600 CB 0.673 ? Z: 10 27.106 2.225 0.869 0.903 0.889 0.778 CB 1.743 10 residues pruned to eliminate duplicates Z: 7 2.157 1.447 1.039 0.188 0.500 0.333 CB 0.867 Z: 8 13.728 1.999 0.541 0.521 1.000 0.714 N 1.651 Z: 21 20.849 1.989 0.606 0.586 0.850 0.700 CB 1.581 21 residues pruned to eliminate duplicates Z: 18 12.345 1.902 0.517 0.518 0.824 0.529 CB 1.237 13 residues pruned to eliminate duplicates Z: 8 19.925 2.256 0.518 0.770 1.000 0.857 CB 1.732 8 residues pruned to eliminate duplicates Z: 9 11.004 1.935 0.682 0.531 0.875 0.875 CB 1.326 11 residues pruned to eliminate duplicates Z: 6 3.943 1.691 -0.143 0.833 1.000 1.000 CB 0.913 6 residues pruned to eliminate duplicates Z: 15 11.298 1.878 0.515 0.601 0.857 0.643 CB 1.124 16 residues pruned to eliminate duplicates Z: 11 11.805 1.816 0.729 0.407 0.900 0.600 CA 1.456 11 residues pruned to eliminate duplicates Z: 9 11.822 1.760 0.362 0.693 1.000 0.625 CB 1.462 9 residues pruned to eliminate duplicates Z: 8 9.374 1.915 0.248 0.853 0.857 0.857 CB 1.278 8 residues pruned to eliminate duplicates Z: 11 31.091 2.264 0.746 0.876 1.000 0.700 CA 1.808 11 residues pruned to eliminate duplicates Z: 6 6.289 1.638 0.510 0.810 1.000 0.600 CB 0.869 Z: 13 19.874 2.001 0.635 0.799 0.833 0.333 CB 1.620 13 residues pruned to eliminate duplicates Z: 19 32.412 2.148 0.684 0.708 1.000 0.889 CB 1.748 18 residues pruned to eliminate duplicates Z: 19 15.861 1.842 0.477 0.530 0.944 0.611 CB 1.413 19 residues pruned to eliminate duplicates Z: 6 3.858 1.399 0.500 0.561 1.000 0.600 CA 0.775 Z: 10 5.967 1.708 0.153 0.424 0.889 0.556 CB 1.230 8 residues pruned to eliminate duplicates Z: 17 13.440 1.909 0.374 0.670 0.938 0.688 CA 1.168 12 residues pruned to eliminate duplicates Z: 8 13.676 2.062 0.209 0.860 1.000 0.857 CA 1.524 8 residues pruned to eliminate duplicates Z: 7 7.291 1.576 0.461 0.885 1.000 1.000 CB 0.934 7 residues pruned to eliminate duplicates Z: 9 8.353 1.841 0.803 0.408 0.750 0.625 CB 1.306 9 residues pruned to eliminate duplicates Z: 15 22.553 2.225 0.454 0.814 1.000 0.786 CA 1.419 15 residues pruned to eliminate duplicates Z: 10 5.567 1.574 0.126 0.497 1.000 0.556 CB 1.051 Z: 17 20.233 1.948 0.788 0.649 0.812 0.438 CA 1.555 17 residues pruned to eliminate duplicates Z: 18 12.576 1.764 0.360 0.650 0.824 0.706 N 1.342 21 residues pruned to eliminate duplicates Z: 13 8.443 1.650 0.623 0.537 0.917 0.667 CB 0.958 18 residues pruned to eliminate duplicates Z: 12 11.608 1.800 0.568 0.752 0.909 0.636 CB 1.089 12 residues pruned to eliminate duplicates Z: 6 4.410 1.814 0.042 0.620 0.800 0.400 CB 1.165 6 residues pruned to eliminate duplicates Z: 9 13.345 2.133 0.485 0.823 1.000 0.625 CB 1.126 9 residues pruned to eliminate duplicates Z: 8 7.703 1.823 0.445 0.462 0.857 0.714 CB 1.341 Z: 9 12.441 1.926 0.258 0.876 1.000 1.000 CA 1.320 9 residues pruned to eliminate duplicates Z: 11 16.116 1.904 0.723 0.797 0.900 0.600 CB 1.331 11 residues pruned to eliminate duplicates Z: 6 12.369 1.879 0.523 0.774 1.000 0.800 CA 1.518 6 residues pruned to eliminate duplicates Z: 12 7.480 1.711 0.289 0.330 0.909 0.636 CB 1.356 12 residues pruned to eliminate duplicates Z: 9 14.022 1.916 0.362 0.860 1.000 1.000 CA 1.397 9 residues pruned to eliminate duplicates Z: 6 2.080 1.255 0.167 0.354 0.800 0.400 C 0.930 Z: 15 20.092 2.188 0.488 0.908 0.929 0.857 CB 1.261 15 residues pruned to eliminate duplicates Z: 11 5.641 1.713 0.347 0.279 0.900 0.600 CB 1.103 17 residues pruned to eliminate duplicates Z: 8 5.938 1.759 0.163 0.659 0.857 0.714 CB 1.104 8 residues pruned to eliminate duplicates Z: 6 3.791 1.316 0.490 0.696 0.800 0.600 CA 0.903 Z: 14 22.405 1.956 0.633 0.864 1.000 0.692 CA 1.425 14 residues pruned to eliminate duplicates Z: 26 18.770 1.996 0.329 0.487 0.920 0.760 CA 1.557 26 residues pruned to eliminate duplicates Z: 16 25.967 2.188 0.481 0.947 0.933 0.800 CB 1.531 16 residues pruned to eliminate duplicates Z: 11 8.255 1.837 0.300 0.489 0.900 0.900 N 1.228 6 residues pruned to eliminate duplicates Z: 11 13.359 1.741 0.722 0.631 0.900 0.900 CB 1.384 Z: 9 5.885 1.853 0.427 0.868 0.500 0.250 CB 1.150 9 residues pruned to eliminate duplicates Z: 11 13.403 2.025 0.739 0.883 0.900 0.500 CB 0.967 11 residues pruned to eliminate duplicates Z: 12 20.989 1.881 0.930 0.871 0.818 0.545 CB 1.554 12 residues pruned to eliminate duplicates Z: 6 2.573 1.741 0.349 0.283 0.800 0.400 CB 0.782 Z: 8 6.654 1.652 0.637 0.417 0.714 0.429 CB 1.421 Z: 31 24.350 2.030 0.528 0.575 0.867 0.733 CA 1.538 42 residues pruned to eliminate duplicates Z: 6 5.880 1.687 0.457 0.587 0.800 0.600 N 1.230 Z: 15 12.251 1.776 0.694 0.366 0.857 0.714 CA 1.466 15 residues pruned to eliminate duplicates Z: 10 13.092 1.872 0.555 0.728 0.889 0.889 CB 1.373 10 residues pruned to eliminate duplicates Z: 7 7.807 1.515 0.366 0.841 1.000 1.000 CA 1.149 7 residues pruned to eliminate duplicates Z: 6 3.255 1.494 0.092 0.610 1.000 0.400 O 0.804 Z: 14 26.950 1.937 0.774 0.858 1.000 0.615 N 1.602 15 residues pruned to eliminate duplicates Z: 25 16.714 2.018 0.476 0.521 0.833 0.708 CB 1.346 25 residues pruned to eliminate duplicates Z: 13 26.332 1.935 0.984 0.903 1.000 0.417 N 1.411 13 residues pruned to eliminate duplicates Z: 8 3.640 1.496 0.024 0.330 0.857 0.429 C 1.262 Z: 12 3.712 1.332 0.768 0.325 0.636 0.545 CB 0.905 5 residues pruned to eliminate duplicates Z: 7 5.112 1.848 0.890 0.494 0.500 0.500 N 1.202 Z: 6 5.753 1.730 0.357 0.491 1.000 0.600 CB 1.106 Z: 7 7.860 1.569 0.359 0.820 1.000 1.000 CA 1.140 7 residues pruned to eliminate duplicates Z: 10 14.954 2.175 0.561 0.662 0.889 0.778 CA 1.421 10 residues pruned to eliminate duplicates Z: 12 5.282 1.611 0.429 0.508 0.636 0.455 CB 1.078 Z: 7 6.850 1.777 0.396 0.681 1.000 0.833 CB 0.954 Z: 11 3.307 1.500 0.234 0.242 0.700 0.600 CB 1.088 Z: 6 7.980 1.762 0.158 0.804 1.000 0.800 CA 1.341 6 residues pruned to eliminate duplicates Z: 15 14.854 1.821 0.530 0.579 0.929 0.714 N 1.422 15 residues pruned to eliminate duplicates 8 1.976 1.286 0.676 0.390 0.429 0.286 C 0.909 ? Z: 9 12.391 1.954 0.267 0.910 1.000 0.875 CB 1.255 9 residues pruned to eliminate duplicates Z: 8 3.390 1.532 0.337 0.423 0.714 0.571 CB 0.949 Z: 14 11.840 1.781 0.442 0.608 0.846 0.692 CA 1.363 14 residues pruned to eliminate duplicates Z: 13 6.600 1.640 0.200 0.392 0.833 0.500 N 1.303 11 residues pruned to eliminate duplicates Z: 16 20.152 2.152 0.307 0.681 1.000 0.733 CB 1.567 22 residues pruned to eliminate duplicates 7 1.722 1.526 0.324 0.277 0.667 0.500 CB 0.672 ? Z: 7 6.180 2.073 -0.070 0.669 0.833 0.833 N 1.342 7 residues pruned to eliminate duplicates Z: 19 14.571 1.930 0.436 0.582 0.889 0.389 CA 1.289 19 residues pruned to eliminate duplicates Z: 8 10.585 1.711 0.750 0.793 1.000 0.857 CB 1.034 Z: 11 8.971 2.022 0.184 0.855 0.900 0.600 CB 0.971 7 residues pruned to eliminate duplicates Z: 18 12.754 1.851 0.369 0.577 0.941 0.765 CB 1.204 12 residues pruned to eliminate duplicates Z: 6 2.921 1.419 0.448 0.363 0.800 0.400 CB 0.921 Z: 8 11.865 1.837 0.555 0.752 1.000 0.857 CB 1.254 Z: 8 4.952 1.389 0.671 0.429 0.857 0.286 N 1.013 8 residues pruned to eliminate duplicates Z: 8 3.363 1.397 0.343 0.213 0.857 0.571 N 1.108 Z: 11 17.643 2.269 0.516 0.787 0.800 0.600 CA 1.575 11 residues pruned to eliminate duplicates Z: 18 10.627 1.847 0.520 0.404 0.706 0.353 CA 1.438 10 residues pruned to eliminate duplicates Z: 14 7.158 1.586 0.610 0.473 0.769 0.615 CB 1.039 14 residues pruned to eliminate duplicates Z: 10 10.653 1.931 0.556 0.523 0.778 0.667 CA 1.487 10 residues pruned to eliminate duplicates Z: 10 4.829 1.630 -0.020 0.581 0.889 0.556 CB 1.049 10 residues pruned to eliminate duplicates Z: 7 3.314 1.583 0.773 0.344 0.667 0.333 CB 0.857 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 11.508 1.825 0.380 0.646 0.846 0.615 CB 1.307 26 residues pruned to eliminate duplicates Z: 13 16.634 1.822 0.542 0.864 0.917 0.833 CA 1.366 13 residues pruned to eliminate duplicates Z: 9 13.239 2.006 0.436 0.685 1.000 0.750 CA 1.371 9 residues pruned to eliminate duplicates Z: 9 13.882 2.006 0.451 0.678 1.000 0.625 CB 1.432 9 residues pruned to eliminate duplicates Z: 11 15.885 2.073 0.411 0.777 1.000 0.500 CB 1.345 12 residues pruned to eliminate duplicates Z: 12 15.363 1.921 0.448 0.726 1.000 0.455 CB 1.358 12 residues pruned to eliminate duplicates Z: 12 15.561 1.967 0.526 0.713 0.909 0.545 CA 1.418 12 residues pruned to eliminate duplicates Z: 13 16.138 1.827 0.619 0.760 1.000 0.583 CB 1.250 13 residues pruned to eliminate duplicates Z: 12 12.645 2.001 0.623 0.660 0.818 0.455 CB 1.237 12 residues pruned to eliminate duplicates Z: 12 13.702 1.898 0.828 0.658 0.818 0.455 CB 1.257 12 residues pruned to eliminate duplicates Z: 12 15.045 1.773 1.001 0.896 0.909 0.364 CB 1.008 12 residues pruned to eliminate duplicates Z: 10 9.648 1.904 0.307 0.525 0.889 0.444 CB 1.418 10 residues pruned to eliminate duplicates Z: 19 15.612 1.979 0.533 0.436 0.833 0.444 CB 1.555 31 residues pruned to eliminate duplicates Z: 8 14.415 2.040 0.813 0.486 0.857 0.571 CA 1.742 Z: 6 4.688 1.759 0.179 0.310 1.000 0.600 CB 1.248 6 residues pruned to eliminate duplicates Z: 21 15.334 1.912 0.390 0.494 0.900 0.600 CB 1.443 29 residues pruned to eliminate duplicates Z: 9 7.084 1.866 0.252 0.540 0.875 0.750 CB 1.177 Z: 6 6.266 1.400 0.920 0.387 1.000 0.800 N 1.175 6 residues pruned to eliminate duplicates Z: 8 10.088 1.986 0.393 0.543 1.000 0.571 CA 1.323 8 residues pruned to eliminate duplicates Z: 7 10.370 2.118 0.582 0.527 0.833 0.667 CB 1.476 10 residues pruned to eliminate duplicates Z: 6 2.424 1.874 0.404 0.310 0.600 0.400 CB 0.848 Z: 6 5.185 1.413 0.510 0.472 1.000 1.000 O 1.118 Z: 7 3.668 1.303 0.556 0.368 1.000 0.500 CB 0.850 7 residues pruned to eliminate duplicates Z: 8 8.075 1.963 0.402 0.435 0.857 0.429 N 1.383 9 residues pruned to eliminate duplicates Z: 15 31.976 2.231 0.839 0.768 1.000 0.500 CA 1.642 15 residues pruned to eliminate duplicates Z: 17 35.008 2.327 0.743 0.757 1.000 0.750 CA 1.717 17 residues pruned to eliminate duplicates Z: 13 32.214 2.267 0.782 0.892 1.000 0.750 CB 1.653 13 residues pruned to eliminate duplicates Z: 17 30.268 2.281 0.742 0.726 0.938 0.562 CA 1.656 17 residues pruned to eliminate duplicates Z: 17 25.160 2.286 0.700 0.664 0.875 0.625 CA 1.590 17 residues pruned to eliminate duplicates Z: 19 30.272 2.198 0.874 0.725 0.889 0.833 CB 1.591 19 residues pruned to eliminate duplicates Z: 17 25.992 2.192 0.735 0.703 0.875 0.625 CA 1.623 17 residues pruned to eliminate duplicates Z: 17 33.748 2.284 0.813 0.736 0.938 0.625 CA 1.759 17 residues pruned to eliminate duplicates Z: 18 29.281 2.250 0.734 0.683 0.882 0.647 CA 1.744 18 residues pruned to eliminate duplicates Z: 18 34.673 2.253 0.852 0.709 0.941 0.706 CA 1.771 18 residues pruned to eliminate duplicates Z: 17 35.793 2.297 0.836 0.759 1.000 0.750 CA 1.685 17 residues pruned to eliminate duplicates Z: 19 31.243 2.206 0.878 0.680 0.889 0.667 CA 1.694 19 residues pruned to eliminate duplicates Z: 11 5.882 1.812 0.256 0.313 0.900 0.600 CB 1.118 11 residues pruned to eliminate duplicates Z: 8 6.490 1.744 0.322 0.499 0.857 0.571 CB 1.243 8 residues pruned to eliminate duplicates Z: 7 4.912 1.946 0.368 0.302 0.833 0.500 N 1.127 7 residues pruned to eliminate duplicates Z: 18 10.685 1.856 0.522 0.344 0.765 0.471 CB 1.421 18 residues pruned to eliminate duplicates Z: 15 8.862 1.747 0.448 0.387 0.786 0.357 CB 1.343 14 residues pruned to eliminate duplicates Z: 7 6.131 1.666 0.547 0.448 0.833 0.333 N 1.229 Z: 6 6.671 1.802 0.798 0.348 0.800 0.600 CA 1.359 5 residues pruned to eliminate duplicates Z: 7 9.501 1.942 0.110 0.647 1.000 0.500 CA 1.569 Z: 7 5.276 1.807 0.013 0.716 1.000 0.667 CB 0.968 7 residues pruned to eliminate duplicates Z: 7 6.809 1.933 0.004 0.642 1.000 0.667 CB 1.255 7 residues pruned to eliminate duplicates Z: 7 7.673 1.871 0.194 0.619 0.833 0.333 CB 1.503 7 residues pruned to eliminate duplicates Z: 7 8.696 1.987 -0.041 0.656 1.000 0.833 CB 1.612 7 residues pruned to eliminate duplicates Z: 14 19.342 1.980 0.416 0.835 0.923 0.769 CA 1.553 14 residues pruned to eliminate duplicates Z: 15 17.155 1.933 0.395 0.755 0.929 0.714 CA 1.459 28 residues pruned to eliminate duplicates Z: 13 24.250 2.042 0.514 0.898 1.000 0.667 CA 1.620 13 residues pruned to eliminate duplicates Z: 13 17.353 2.004 0.627 0.684 0.833 0.500 CA 1.557 13 residues pruned to eliminate duplicates Z: 14 16.541 1.949 0.627 0.636 0.846 0.538 CA 1.504 14 residues pruned to eliminate duplicates Z: 20 27.055 1.935 0.726 0.760 0.947 0.632 CA 1.558 14 residues pruned to eliminate duplicates Z: 14 25.094 1.967 0.813 0.901 1.000 0.385 CB 1.393 14 residues pruned to eliminate duplicates Z: 14 20.188 1.991 0.915 0.686 0.769 0.462 CA 1.610 14 residues pruned to eliminate duplicates Z: 13 26.388 2.007 0.898 0.749 1.000 0.417 CB 1.600 13 residues pruned to eliminate duplicates Z: 14 25.029 1.992 1.108 0.751 0.846 0.462 CA 1.562 14 residues pruned to eliminate duplicates Z: 15 24.676 1.935 0.910 0.742 0.929 0.357 CA 1.547 15 residues pruned to eliminate duplicates Z: 18 30.976 1.997 0.858 0.781 1.000 0.471 CA 1.580 18 residues pruned to eliminate duplicates Z: 15 25.444 1.916 1.017 0.842 0.929 0.143 CA 1.412 15 residues pruned to eliminate duplicates Z: 18 27.017 1.993 0.808 0.710 0.941 0.647 CA 1.596 18 residues pruned to eliminate duplicates Z: 17 28.810 2.069 0.868 0.746 0.938 0.625 CA 1.596 17 residues pruned to eliminate duplicates Z: 17 14.432 1.760 0.504 0.614 0.875 0.812 CA 1.399 17 residues pruned to eliminate duplicates Z: 20 25.592 1.956 0.853 0.654 0.895 0.684 CB 1.568 20 residues pruned to eliminate duplicates Z: 18 17.950 1.847 0.741 0.667 0.824 0.706 CA 1.409 18 residues pruned to eliminate duplicates Z: 19 26.691 1.965 1.240 0.677 0.833 0.389 CA 1.457 20 residues pruned to eliminate duplicates Z: 13 15.582 2.029 0.598 0.778 1.000 0.667 CB 1.085 13 residues pruned to eliminate duplicates Z: 18 19.002 1.990 0.830 0.627 0.941 0.294 CB 1.193 18 residues pruned to eliminate duplicates Z: 12 15.322 2.054 0.798 0.717 0.909 0.545 CB 1.130 12 residues pruned to eliminate duplicates Z: 13 20.872 2.096 0.763 0.665 1.000 0.583 CA 1.399 14 residues pruned to eliminate duplicates Z: 11 13.987 1.955 0.812 0.813 0.900 0.700 CB 1.057 11 residues pruned to eliminate duplicates Z: 15 17.777 2.056 0.830 0.607 0.857 0.571 CB 1.331 14 residues pruned to eliminate duplicates Z: 11 17.397 2.064 0.918 0.737 0.900 0.700 CB 1.249 11 residues pruned to eliminate duplicates Z: 14 15.021 1.962 0.773 0.526 0.923 0.538 CA 1.264 14 residues pruned to eliminate duplicates Z: 15 15.807 1.923 0.788 0.516 0.857 0.571 CB 1.412 15 residues pruned to eliminate duplicates Z: 14 16.222 2.070 0.491 0.642 0.923 0.615 CA 1.383 14 residues pruned to eliminate duplicates Z: 12 16.441 2.140 0.733 0.623 0.909 0.545 CB 1.309 12 residues pruned to eliminate duplicates Z: 16 18.515 1.988 0.730 0.662 0.933 0.733 CB 1.282 15 residues pruned to eliminate duplicates Z: 8 15.171 2.112 0.372 0.867 1.000 0.857 CB 1.448 8 residues pruned to eliminate duplicates Z: 8 14.603 2.124 0.287 0.847 1.000 0.714 CB 1.499 8 residues pruned to eliminate duplicates Z: 9 12.583 2.073 0.379 0.655 0.875 0.500 CA 1.540 9 residues pruned to eliminate duplicates Z: 9 18.023 2.079 0.561 0.792 1.000 0.750 CA 1.521 9 residues pruned to eliminate duplicates Z: 8 17.153 2.155 0.494 0.836 1.000 0.714 CB 1.508 8 residues pruned to eliminate duplicates Z: 9 14.912 2.083 0.388 0.805 0.875 0.750 CA 1.597 9 residues pruned to eliminate duplicates Z: 11 14.425 1.816 0.726 0.701 0.900 0.500 CB 1.346 11 residues pruned to eliminate duplicates Z: 7 3.390 1.537 0.345 0.450 0.833 0.333 CA 0.846 4 residues pruned to eliminate duplicates Z: 13 11.792 1.973 0.588 0.559 0.833 0.750 CB 1.230 13 residues pruned to eliminate duplicates Z: 18 13.634 1.855 0.517 0.518 0.941 0.588 CB 1.226 18 residues pruned to eliminate duplicates Z: 10 13.569 1.862 0.480 0.733 0.889 0.889 CA 1.497 10 residues pruned to eliminate duplicates Z: 21 10.740 1.716 0.487 0.479 0.900 0.500 CB 1.069 21 residues pruned to eliminate duplicates Z: 17 12.713 1.857 0.499 0.468 0.938 0.625 CB 1.258 15 residues pruned to eliminate duplicates Z: 10 11.490 1.892 0.250 0.778 1.000 0.889 CA 1.267 10 residues pruned to eliminate duplicates Z: 18 12.422 1.833 0.421 0.501 0.941 0.588 CB 1.228 18 residues pruned to eliminate duplicates Z: 34 12.591 1.807 0.366 0.371 0.818 0.455 CB 1.245 40 residues pruned to eliminate duplicates Z: 10 13.803 1.867 0.307 0.813 1.000 0.889 CA 1.437 10 residues pruned to eliminate duplicates Z: 16 12.520 1.826 0.397 0.527 0.933 0.600 N 1.323 16 residues pruned to eliminate duplicates Z: 9 7.266 1.644 0.387 0.509 0.875 0.750 CB 1.275 10 residues pruned to eliminate duplicates Z: 6 3.723 1.493 0.026 0.373 1.000 0.800 CA 1.245 6 residues pruned to eliminate duplicates Z: 9 3.222 1.612 0.289 0.230 0.625 0.375 N 1.202 9 residues pruned to eliminate duplicates Z: 13 7.841 1.742 0.429 0.386 0.750 0.500 CB 1.369 15 residues pruned to eliminate duplicates Z: 6 5.399 1.467 0.765 0.364 1.000 0.400 N 1.080 6 residues pruned to eliminate duplicates Z: 12 7.451 1.774 0.327 0.334 0.818 0.182 CB 1.398 12 residues pruned to eliminate duplicates Z: 6 4.522 1.826 0.558 0.391 0.600 0.400 O 1.329 6 residues pruned to eliminate duplicates Z: 9 14.821 2.231 0.640 0.608 0.875 0.750 CB 1.477 15 residues pruned to eliminate duplicates Z: 6 4.042 1.485 0.673 0.428 0.800 0.400 N 0.980 6 residues pruned to eliminate duplicates Z: 10 12.444 2.009 0.771 0.503 0.778 0.667 CB 1.494 10 residues pruned to eliminate duplicates Z: 10 13.172 2.054 0.448 0.606 0.889 0.778 CA 1.502 10 residues pruned to eliminate duplicates Z: 32 21.834 1.949 0.410 0.518 0.871 0.645 CB 1.610 31 residues pruned to eliminate duplicates Z: 14 13.320 1.861 0.283 0.699 0.923 0.769 CB 1.398 14 residues pruned to eliminate duplicates Z: 18 21.571 2.096 0.336 0.641 1.000 0.824 CB 1.639 18 residues pruned to eliminate duplicates Z: 20 13.566 1.958 0.376 0.494 0.842 0.684 CB 1.380 20 residues pruned to eliminate duplicates Z: 19 22.295 2.034 0.433 0.608 1.000 0.778 CB 1.629 19 residues pruned to eliminate duplicates Z: 18 26.175 2.103 0.568 0.606 1.000 0.824 CA 1.741 18 residues pruned to eliminate duplicates Z: 19 24.858 2.058 0.549 0.619 0.944 0.611 CB 1.739 19 residues pruned to eliminate duplicates Z: 26 20.178 2.051 0.366 0.517 0.920 0.720 CB 1.540 26 residues pruned to eliminate duplicates Z: 20 19.122 1.994 0.591 0.449 0.895 0.579 CA 1.628 20 residues pruned to eliminate duplicates Z: 32 23.335 2.061 0.329 0.577 0.935 0.677 CA 1.519 32 residues pruned to eliminate duplicates Z: 32 26.821 2.047 0.393 0.609 0.968 0.710 CB 1.575 31 residues pruned to eliminate duplicates Z: 12 17.012 2.088 0.649 0.671 1.000 0.273 CA 1.272 13 residues pruned to eliminate duplicates Z: 12 16.660 1.958 0.808 0.764 1.000 0.636 CA 1.123 11 residues pruned to eliminate duplicates Z: 11 17.397 2.020 0.836 0.758 0.900 0.600 CA 1.311 11 residues pruned to eliminate duplicates Z: 32 22.881 2.017 0.506 0.523 0.935 0.516 CA 1.413 32 residues pruned to eliminate duplicates Z: 14 15.892 2.005 0.632 0.619 0.846 0.538 CA 1.423 14 residues pruned to eliminate duplicates Z: 33 23.269 2.006 0.456 0.509 0.938 0.594 CA 1.489 33 residues pruned to eliminate duplicates Z: 32 22.703 2.036 0.509 0.514 0.935 0.613 CA 1.399 32 residues pruned to eliminate duplicates Z: 34 25.165 1.991 0.539 0.527 0.909 0.515 CA 1.531 33 residues pruned to eliminate duplicates Z: 12 21.449 2.015 1.053 0.810 1.000 0.636 CA 1.194 13 residues pruned to eliminate duplicates Z: 11 20.244 2.074 0.975 0.816 1.000 0.400 CA 1.188 11 residues pruned to eliminate duplicates Z: 21 19.588 2.039 0.507 0.753 0.850 0.600 CB 1.337 21 residues pruned to eliminate duplicates Z: 25 24.346 2.062 0.651 0.658 0.875 0.583 CB 1.441 31 residues pruned to eliminate duplicates Z: 16 20.287 2.218 0.417 0.828 0.867 0.467 CB 1.447 16 residues pruned to eliminate duplicates Z: 25 17.696 2.071 0.364 0.629 0.958 0.542 CB 1.182 25 residues pruned to eliminate duplicates Z: 47 34.199 2.091 0.608 0.629 0.891 0.565 CB 1.489 46 residues pruned to eliminate duplicates Z: 18 21.634 2.041 0.691 0.861 0.882 0.412 CB 1.266 18 residues pruned to eliminate duplicates Z: 27 15.323 2.028 0.548 0.585 0.808 0.346 CB 1.092 27 residues pruned to eliminate duplicates Z: 25 22.906 2.093 0.689 0.655 0.958 0.500 CB 1.195 26 residues pruned to eliminate duplicates Z: 17 23.260 2.093 0.688 0.873 0.938 0.812 CB 1.279 17 residues pruned to eliminate duplicates Z: 18 21.889 2.273 0.576 0.642 0.941 0.706 CB 1.379 18 residues pruned to eliminate duplicates Z: 19 24.544 2.137 0.604 0.679 0.944 0.722 CB 1.515 19 residues pruned to eliminate duplicates Z: 26 26.136 2.080 0.581 0.649 0.960 0.640 CB 1.441 26 residues pruned to eliminate duplicates Z: 26 19.896 2.018 0.428 0.596 0.920 0.640 CB 1.369 26 residues pruned to eliminate duplicates Z: 25 18.925 2.041 0.409 0.571 0.875 0.542 CB 1.434 25 residues pruned to eliminate duplicates Z: 26 20.818 2.013 0.611 0.633 0.920 0.680 CB 1.232 26 residues pruned to eliminate duplicates Z: 31 20.178 1.960 0.537 0.577 0.867 0.600 CB 1.310 31 residues pruned to eliminate duplicates Z: 19 21.924 2.185 0.414 0.692 0.944 0.611 CB 1.486 19 residues pruned to eliminate duplicates Z: 43 31.642 2.113 0.511 0.627 0.905 0.643 CB 1.499 43 residues pruned to eliminate duplicates Z: 23 21.951 2.100 0.554 0.683 0.864 0.591 CB 1.404 23 residues pruned to eliminate duplicates Z: 29 14.512 1.876 0.488 0.557 0.893 0.500 CB 1.042 29 residues pruned to eliminate duplicates Z: 43 32.280 2.127 0.533 0.659 0.881 0.595 CB 1.495 43 residues pruned to eliminate duplicates Z: 47 34.659 2.087 0.568 0.662 0.913 0.717 CB 1.472 47 residues pruned to eliminate duplicates Z: 23 23.618 2.034 0.584 0.653 0.864 0.682 CA 1.570 23 residues pruned to eliminate duplicates Z: 40 36.989 2.135 0.662 0.699 0.897 0.641 CB 1.550 43 residues pruned to eliminate duplicates Z: 7 5.594 1.586 0.434 0.485 0.833 0.667 O 1.223 7 residues pruned to eliminate duplicates Z: 18 34.146 2.210 0.624 0.755 1.000 0.882 CA 1.838 18 residues pruned to eliminate duplicates Z: 22 30.365 2.106 0.824 0.683 0.905 0.762 CB 1.613 18 residues pruned to eliminate duplicates Z: 13 26.707 2.139 0.638 0.714 1.000 0.833 CA 1.813 17 residues pruned to eliminate duplicates Z: 14 24.734 1.994 0.767 0.757 1.000 0.692 N 1.549 12 residues pruned to eliminate duplicates Z: 12 25.692 2.151 0.887 0.874 0.909 0.636 CB 1.528 12 residues pruned to eliminate duplicates Z: 22 29.886 2.120 0.858 0.663 0.905 0.714 CB 1.573 22 residues pruned to eliminate duplicates Z: 22 27.344 2.114 0.768 0.632 0.857 0.619 CB 1.645 22 residues pruned to eliminate duplicates Z: 19 31.973 2.174 0.705 0.662 1.000 0.833 CA 1.750 19 residues pruned to eliminate duplicates Z: 22 30.450 2.092 0.779 0.676 0.905 0.762 CB 1.678 22 residues pruned to eliminate duplicates Z: 21 28.710 2.151 0.748 0.713 0.850 0.750 CB 1.656 21 residues pruned to eliminate duplicates Z: 22 29.293 2.128 0.654 0.675 0.905 0.762 CA 1.708 22 residues pruned to eliminate duplicates Z: 22 33.461 2.111 0.800 0.693 0.952 0.762 CA 1.691 22 residues pruned to eliminate duplicates Z: 22 34.023 2.107 0.799 0.697 0.952 0.714 CB 1.718 22 residues pruned to eliminate duplicates Z: 17 11.688 1.970 0.618 0.401 0.812 0.625 CB 1.252 17 residues pruned to eliminate duplicates Z: 8 3.131 1.720 0.312 0.191 0.571 0.143 CA 1.329 10 residues pruned to eliminate duplicates Z: 6 3.502 1.948 0.207 0.237 0.600 0.200 CA 1.506 6 residues pruned to eliminate duplicates Z: 30 22.902 2.077 0.516 0.502 0.897 0.552 CA 1.503 31 residues pruned to eliminate duplicates Z: 11 21.526 2.239 0.610 0.713 1.000 0.700 CB 1.557 11 residues pruned to eliminate duplicates Z: 30 23.119 2.049 0.537 0.525 0.931 0.759 CB 1.429 30 residues pruned to eliminate duplicates Z: 10 16.517 2.203 0.611 0.693 0.889 0.556 CB 1.462 10 residues pruned to eliminate duplicates Z: 25 24.318 2.018 0.567 0.638 0.958 0.625 CA 1.440 25 residues pruned to eliminate duplicates Z: 12 15.918 2.172 0.621 0.642 0.818 0.455 CA 1.459 12 residues pruned to eliminate duplicates Z: 30 21.566 2.004 0.517 0.556 0.897 0.552 CB 1.392 30 residues pruned to eliminate duplicates Z: 27 23.277 2.074 0.534 0.560 0.962 0.654 CA 1.408 27 residues pruned to eliminate duplicates Z: 27 19.608 2.016 0.353 0.586 0.923 0.692 CB 1.407 27 residues pruned to eliminate duplicates Z: 29 24.458 2.078 0.551 0.515 0.929 0.750 CA 1.520 29 residues pruned to eliminate duplicates Z: 30 22.765 2.035 0.652 0.513 0.862 0.724 CA 1.439 30 residues pruned to eliminate duplicates Z: 29 26.328 2.096 0.634 0.531 0.929 0.643 CA 1.518 34 residues pruned to eliminate duplicates Z: 8 6.668 1.765 0.254 0.509 1.000 0.571 CB 1.129 8 residues pruned to eliminate duplicates Z: 26 19.107 2.079 0.524 0.546 0.840 0.600 CB 1.373 26 residues pruned to eliminate duplicates Z: 24 20.035 2.080 0.399 0.583 0.913 0.696 CA 1.451 24 residues pruned to eliminate duplicates Z: 27 21.349 2.073 0.549 0.530 0.885 0.654 CA 1.431 27 residues pruned to eliminate duplicates Z: 8 4.229 1.591 0.427 0.503 0.857 0.857 CB 0.819 8 residues pruned to eliminate duplicates Z: 14 11.659 1.946 0.389 0.599 0.923 0.692 CB 1.179 14 residues pruned to eliminate duplicates Z: 32 17.371 1.979 0.433 0.491 0.806 0.677 CB 1.377 32 residues pruned to eliminate duplicates Z: 26 20.837 2.090 0.550 0.582 0.840 0.520 CB 1.416 26 residues pruned to eliminate duplicates Z: 14 14.138 1.965 0.295 0.659 0.923 0.769 CB 1.440 14 residues pruned to eliminate duplicates Z: 15 15.042 1.956 0.346 0.593 0.929 0.643 CB 1.504 15 residues pruned to eliminate duplicates Z: 9 14.557 1.820 0.712 0.718 1.000 0.875 N 1.356 9 residues pruned to eliminate duplicates 284 residues left after pruning, divided into chains as follows: A: 7 B: 17 C: 8 D: 12 E: 7 F: 17 G: 13 H: 7 I: 19 J: 19 K: 29 L: 12 M: 41 N: 47 O: 29 CC for partial structure against native data = 25.83 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.480, Connect. = 0.672 for dens.mod. cycle 1 = 0.300, Contrast = 0.549, Connect. = 0.701 for dens.mod. cycle 2 = 0.300, Contrast = 0.614, Connect. = 0.735 for dens.mod. cycle 3 = 0.300, Contrast = 0.607, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.606, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.603, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.602, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.600, Connect. = 0.747 for dens.mod. cycle 8 = 0.300, Contrast = 0.598, Connect. = 0.748 for dens.mod. cycle 9 = 0.300, Contrast = 0.596, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2471 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: 17 29.918 2.175 0.629 0.906 1.000 0.500 CB 1.501 B: 14 25.467 2.120 0.531 0.860 1.000 0.846 CA 1.600 C: 13 28.920 2.290 0.721 0.861 0.917 0.917 CA 1.697 14 residues pruned to eliminate duplicates D: 8 11.177 2.103 0.621 0.454 0.714 0.571 O 1.819 E: 15 23.400 1.956 0.419 0.910 1.000 0.929 CA 1.598 F: 11 10.997 1.977 0.124 0.927 1.000 0.900 CA 1.097 G: 16 25.932 2.193 0.257 0.913 1.000 0.933 CB 1.719 17 residues pruned to eliminate duplicates H: 12 14.925 1.936 0.657 0.846 0.909 0.818 CA 1.146 12 residues pruned to eliminate duplicates I: 13 24.764 2.228 0.389 0.891 1.000 0.917 CA 1.660 13 residues pruned to eliminate duplicates J: 9 17.102 2.044 0.460 0.732 1.000 0.750 CA 1.645 K: 16 31.567 2.245 0.738 0.893 0.933 0.733 CB 1.607 16 residues pruned to eliminate duplicates L: 10 17.604 1.934 0.665 0.731 1.000 0.667 CA 1.479 10 residues pruned to eliminate duplicates M: 12 11.937 1.942 0.508 0.439 0.909 0.455 CB 1.439 N: 10 13.584 1.987 0.411 0.807 0.889 0.889 CB 1.390 O: 10 11.658 1.761 0.781 0.725 1.000 0.778 CA 1.012 10 residues pruned to eliminate duplicates P: 17 29.242 2.166 0.684 0.931 1.000 0.875 CB 1.400 17 residues pruned to eliminate duplicates Q: 12 19.565 2.149 0.580 0.833 0.818 0.727 CB 1.592 R: 15 33.302 2.322 0.691 0.929 1.000 0.929 CB 1.586 15 residues pruned to eliminate duplicates S: 13 26.219 2.259 0.668 0.843 0.917 0.667 CB 1.632 13 residues pruned to eliminate duplicates T: 12 24.189 2.129 0.868 0.907 0.909 0.727 CB 1.434 11 residues pruned to eliminate duplicates U: 10 17.046 1.980 0.591 0.898 0.889 0.778 CB 1.452 V: 6 6.404 1.782 0.737 0.296 0.800 0.600 N 1.453 W: 8 9.737 2.180 -0.012 0.846 1.000 1.000 CA 1.270 8 residues pruned to eliminate duplicates X: 17 14.284 1.999 0.352 0.445 0.875 0.562 CB 1.599 Y: 20 27.656 2.051 0.833 0.662 0.895 0.789 CB 1.624 11 residues pruned to eliminate duplicates Z: 14 24.936 2.149 0.684 0.850 0.923 0.692 CA 1.535 14 residues pruned to eliminate duplicates Z: 9 12.056 2.079 0.401 0.587 0.875 0.625 CB 1.538 8 residues pruned to eliminate duplicates Z: 10 12.425 1.978 0.508 0.881 0.778 0.444 CA 1.292 10 residues pruned to eliminate duplicates Z: 9 10.454 2.147 0.165 0.860 1.000 0.875 CA 1.086 Z: 13 33.019 2.265 1.018 0.866 0.917 0.750 CA 1.665 13 residues pruned to eliminate duplicates Z: 11 17.426 1.900 0.497 0.852 1.000 0.700 CA 1.433 10 residues pruned to eliminate duplicates Z: 12 24.389 2.265 0.592 0.892 0.909 0.818 CB 1.612 12 residues pruned to eliminate duplicates Z: 12 16.564 1.851 0.549 0.841 1.000 0.636 CB 1.298 12 residues pruned to eliminate duplicates Z: 18 24.497 2.117 0.835 0.602 0.824 0.588 CB 1.686 18 residues pruned to eliminate duplicates Z: 9 11.143 1.980 0.312 0.863 1.000 0.625 CA 1.112 9 residues pruned to eliminate duplicates Z: 12 8.891 1.829 0.295 0.463 0.909 0.636 N 1.294 10 residues pruned to eliminate duplicates Z: 19 19.325 2.010 0.274 0.664 1.000 0.778 CB 1.528 29 residues pruned to eliminate duplicates Z: 14 23.535 1.993 0.436 0.915 1.000 0.923 N 1.612 15 residues pruned to eliminate duplicates Z: 14 15.047 1.989 0.334 0.843 1.000 0.846 CA 1.171 Z: 13 25.509 2.268 0.582 0.841 1.000 0.750 CA 1.530 13 residues pruned to eliminate duplicates Z: 16 13.836 1.902 0.350 0.821 1.000 0.667 CB 1.053 15 residues pruned to eliminate duplicates Z: 11 15.608 1.899 0.348 0.854 1.000 0.900 CA 1.423 11 residues pruned to eliminate duplicates Z: 14 25.381 2.132 0.631 0.853 0.923 0.846 CB 1.621 14 residues pruned to eliminate duplicates Z: 16 31.420 2.194 0.688 0.921 1.000 0.933 CB 1.541 16 residues pruned to eliminate duplicates Z: 20 21.691 1.995 0.780 0.590 0.842 0.421 CB 1.527 20 residues pruned to eliminate duplicates Z: 17 16.169 2.001 0.316 0.478 0.938 0.375 CB 1.675 17 residues pruned to eliminate duplicates Z: 10 27.629 2.267 0.867 0.895 0.889 0.778 CB 1.755 10 residues pruned to eliminate duplicates Z: 13 11.880 1.973 0.487 0.655 0.833 0.583 CA 1.214 13 residues pruned to eliminate duplicates Z: 8 5.643 1.968 -0.036 0.412 0.714 0.714 N 1.725 Z: 6 2.588 1.746 0.134 0.672 0.800 0.800 CB 0.623 Z: 7 5.086 1.928 0.185 0.486 0.833 0.500 CB 1.106 Z: 9 15.558 2.019 0.378 0.773 1.000 0.625 CA 1.553 9 residues pruned to eliminate duplicates Z: 9 10.546 1.888 0.284 0.684 0.875 0.625 N 1.485 Z: 13 24.870 2.239 0.653 0.825 0.917 0.500 CA 1.597 13 residues pruned to eliminate duplicates Z: 13 25.458 2.057 0.456 0.917 1.000 0.750 CA 1.730 13 residues pruned to eliminate duplicates Z: 10 22.245 2.174 0.724 0.898 1.000 1.000 CA 1.415 10 residues pruned to eliminate duplicates Z: 17 33.316 2.234 0.727 0.862 1.000 0.625 CB 1.585 16 residues pruned to eliminate duplicates Z: 20 23.556 2.099 0.684 0.654 0.842 0.632 CB 1.573 20 residues pruned to eliminate duplicates Z: 11 13.151 1.902 0.756 0.729 0.900 0.600 CB 1.125 10 residues pruned to eliminate duplicates Z: 15 32.611 2.296 0.610 0.932 1.000 0.857 CB 1.647 15 residues pruned to eliminate duplicates Z: 16 27.471 2.165 0.603 0.907 1.000 0.867 CB 1.453 16 residues pruned to eliminate duplicates Z: 15 24.579 2.022 0.919 0.863 0.857 0.500 CB 1.449 15 residues pruned to eliminate duplicates Z: 16 16.974 1.892 0.565 0.848 1.000 0.667 CB 1.098 16 residues pruned to eliminate duplicates Z: 11 17.099 1.900 0.465 0.825 1.000 0.700 CA 1.466 11 residues pruned to eliminate duplicates Z: 8 10.832 1.948 0.715 0.540 0.857 0.571 CB 1.375 Z: 9 18.824 2.070 0.505 0.782 1.000 0.750 CB 1.666 9 residues pruned to eliminate duplicates Z: 11 13.684 2.007 0.240 0.901 1.000 0.900 CA 1.241 9 residues pruned to eliminate duplicates Z: 16 24.797 1.879 0.582 0.901 1.000 0.867 N 1.536 14 residues pruned to eliminate duplicates Z: 11 11.386 1.891 0.278 0.755 0.900 0.800 CA 1.319 11 residues pruned to eliminate duplicates Z: 15 24.699 1.909 0.687 0.857 1.000 0.500 N 1.510 15 residues pruned to eliminate duplicates Z: 13 15.627 1.814 0.511 0.798 1.000 0.833 CB 1.268 Z: 11 17.456 2.001 0.830 0.811 0.900 0.700 CA 1.278 11 residues pruned to eliminate duplicates Z: 10 18.188 2.014 0.520 0.737 1.000 1.000 CA 1.600 9 residues pruned to eliminate duplicates Z: 13 32.237 2.250 0.716 0.935 1.000 1.000 CA 1.680 13 residues pruned to eliminate duplicates Z: 11 17.696 1.873 0.684 0.838 1.000 0.700 CA 1.326 11 residues pruned to eliminate duplicates Z: 12 6.933 1.876 0.754 0.401 0.727 0.545 CB 0.969 Z: 16 25.830 2.208 0.504 0.918 0.933 0.933 CB 1.517 16 residues pruned to eliminate duplicates Z: 23 27.645 2.031 0.659 0.655 0.955 0.682 CB 1.586 24 residues pruned to eliminate duplicates Z: 11 7.927 1.683 0.503 0.593 0.900 0.500 CB 1.007 11 residues pruned to eliminate duplicates Z: 17 24.224 2.153 0.620 0.877 0.938 0.500 CB 1.345 17 residues pruned to eliminate duplicates Z: 9 13.887 1.903 0.586 0.646 1.000 0.750 CB 1.419 Z: 15 5.360 1.697 0.199 0.359 0.857 0.643 CB 0.957 Z: 10 6.785 1.765 0.469 0.373 0.889 0.444 CB 1.124 10 residues pruned to eliminate duplicates Z: 19 16.383 1.807 0.476 0.613 0.944 0.611 CA 1.377 9 residues pruned to eliminate duplicates Z: 15 33.980 2.291 0.791 0.920 1.000 0.714 CB 1.559 15 residues pruned to eliminate duplicates Z: 30 19.033 2.014 0.469 0.509 0.862 0.621 CB 1.373 29 residues pruned to eliminate duplicates Z: 9 8.696 1.979 0.194 0.814 0.750 0.750 CB 1.321 9 residues pruned to eliminate duplicates Z: 11 20.797 2.177 0.749 0.860 0.800 0.700 CB 1.588 11 residues pruned to eliminate duplicates Z: 11 12.722 1.847 0.430 0.826 1.000 0.900 CB 1.149 11 residues pruned to eliminate duplicates Z: 17 35.082 2.311 0.678 0.818 1.000 0.812 CA 1.716 13 residues pruned to eliminate duplicates Z: 9 14.350 2.091 0.469 0.915 0.875 0.750 CA 1.333 9 residues pruned to eliminate duplicates Z: 12 25.647 2.160 0.940 0.869 0.909 0.818 CB 1.483 12 residues pruned to eliminate duplicates Z: 14 15.004 1.820 0.255 0.811 1.000 0.692 CB 1.390 15 residues pruned to eliminate duplicates Z: 30 25.926 2.085 0.494 0.563 0.966 0.724 CB 1.506 29 residues pruned to eliminate duplicates 8 1.833 1.498 0.525 0.207 0.571 0.286 CB 0.750 ? Z: 6 2.978 1.758 -0.045 0.346 0.800 0.600 CA 1.172 Z: 10 13.289 2.108 0.282 0.910 0.889 0.778 CA 1.308 10 residues pruned to eliminate duplicates Z: 18 30.621 2.100 0.659 0.860 1.000 0.706 CB 1.568 18 residues pruned to eliminate duplicates Z: 14 22.974 1.918 0.701 0.877 1.000 0.923 CA 1.419 13 residues pruned to eliminate duplicates Z: 10 5.937 1.598 0.582 0.536 1.000 0.556 CB 0.756 Z: 9 14.446 2.064 0.458 0.910 1.000 0.875 CA 1.204 9 residues pruned to eliminate duplicates Z: 12 19.711 1.975 0.642 0.859 1.000 0.818 CB 1.349 12 residues pruned to eliminate duplicates Z: 10 18.405 2.167 0.605 0.906 1.000 0.889 CA 1.255 10 residues pruned to eliminate duplicates Z: 12 16.823 1.969 0.719 0.774 1.000 0.727 CA 1.176 12 residues pruned to eliminate duplicates Z: 16 16.233 2.150 0.204 0.610 0.933 0.733 CB 1.563 16 residues pruned to eliminate duplicates Z: 11 14.215 1.999 0.503 0.826 0.800 0.800 CB 1.411 11 residues pruned to eliminate duplicates Z: 10 7.344 1.705 0.717 0.414 0.778 0.444 CB 1.176 Z: 14 7.303 1.647 0.358 0.333 0.846 0.538 CB 1.285 14 residues pruned to eliminate duplicates Z: 11 17.226 2.009 0.530 0.914 1.000 0.800 CA 1.254 11 residues pruned to eliminate duplicates Z: 10 9.839 1.744 0.392 0.597 1.000 0.667 CB 1.232 10 residues pruned to eliminate duplicates Z: 11 4.423 1.790 0.062 0.460 0.800 0.500 CB 0.957 Z: 11 25.746 2.241 0.867 0.854 0.900 0.900 CB 1.597 11 residues pruned to eliminate duplicates Z: 6 6.249 1.950 0.314 0.644 0.800 0.800 O 1.191 5 residues pruned to eliminate duplicates Z: 14 16.819 2.178 0.267 0.531 0.923 0.692 CA 1.775 14 residues pruned to eliminate duplicates Z: 9 6.395 1.874 0.364 0.293 0.875 0.500 N 1.274 Z: 10 2.878 1.540 0.586 0.285 0.556 0.222 CB 0.901 Z: 9 20.819 2.218 0.560 0.915 1.000 0.750 CA 1.504 9 residues pruned to eliminate duplicates Z: 10 20.124 2.169 0.847 0.887 1.000 0.889 CA 1.208 10 residues pruned to eliminate duplicates Z: 10 15.395 2.058 0.372 0.867 1.000 0.778 CA 1.329 10 residues pruned to eliminate duplicates Z: 10 15.288 2.089 0.730 0.761 0.889 0.556 CB 1.258 11 residues pruned to eliminate duplicates Z: 16 6.882 1.651 0.575 0.265 0.867 0.400 CB 1.030 16 residues pruned to eliminate duplicates Z: 16 26.429 2.198 0.827 0.912 0.933 0.800 CB 1.290 16 residues pruned to eliminate duplicates Z: 9 18.504 2.044 0.610 0.748 1.000 0.625 CA 1.594 9 residues pruned to eliminate duplicates Z: 14 29.108 2.396 0.515 0.937 1.000 0.846 CB 1.548 14 residues pruned to eliminate duplicates Z: 14 23.209 2.220 0.377 0.890 0.923 0.692 CB 1.641 14 residues pruned to eliminate duplicates Z: 10 7.150 1.673 0.472 0.476 0.889 0.667 N 1.115 10 residues pruned to eliminate duplicates Z: 30 18.624 1.976 0.248 0.544 0.931 0.621 CB 1.443 36 residues pruned to eliminate duplicates Z: 17 32.110 2.141 0.735 0.907 1.000 0.875 CB 1.536 17 residues pruned to eliminate duplicates Z: 12 16.684 1.956 0.562 0.844 1.000 0.636 CB 1.225 12 residues pruned to eliminate duplicates Z: 10 5.235 1.545 0.332 0.576 1.000 0.778 N 0.787 Z: 7 2.871 1.742 0.153 0.449 0.833 0.167 CB 0.738 Z: 6 3.122 1.749 0.237 0.408 0.600 0.600 CA 1.184 Z: 22 32.384 2.129 0.811 0.689 0.952 0.810 CB 1.619 21 residues pruned to eliminate duplicates Z: 8 13.134 1.891 0.691 0.864 0.857 0.857 CA 1.328 8 residues pruned to eliminate duplicates Z: 13 8.240 1.547 0.600 0.476 0.833 0.417 CB 1.182 12 residues pruned to eliminate duplicates Z: 18 19.470 2.009 0.440 0.650 1.000 0.588 CB 1.420 18 residues pruned to eliminate duplicates Z: 30 16.572 1.944 0.400 0.478 0.862 0.621 CB 1.341 30 residues pruned to eliminate duplicates Z: 8 3.455 1.756 0.326 0.216 0.571 0.429 O 1.371 Z: 12 15.399 1.935 0.466 0.788 0.909 0.636 CB 1.398 12 residues pruned to eliminate duplicates Z: 13 19.296 1.963 0.373 0.861 1.000 0.833 CA 1.518 13 residues pruned to eliminate duplicates Z: 16 19.984 1.931 0.700 0.803 1.000 0.600 CB 1.206 15 residues pruned to eliminate duplicates Z: 12 3.640 1.578 0.060 0.225 0.727 0.455 N 1.244 8 residues pruned to eliminate duplicates Z: 8 4.887 1.500 0.109 0.529 1.000 0.571 CB 1.079 Z: 29 20.440 2.088 0.471 0.513 0.893 0.643 CB 1.390 31 residues pruned to eliminate duplicates Z: 21 27.630 2.111 0.575 0.718 0.950 0.900 CA 1.606 23 residues pruned to eliminate duplicates Z: 20 23.339 2.063 0.590 0.673 0.895 0.737 CB 1.555 17 residues pruned to eliminate duplicates Z: 10 15.738 1.927 0.426 0.824 1.000 0.889 CB 1.442 10 residues pruned to eliminate duplicates Z: 28 22.579 2.118 0.488 0.542 0.889 0.741 CB 1.489 28 residues pruned to eliminate duplicates Z: 12 14.586 1.889 0.597 0.907 1.000 0.909 CA 1.036 12 residues pruned to eliminate duplicates Z: 18 28.993 2.207 0.726 0.775 0.941 0.765 CA 1.538 21 residues pruned to eliminate duplicates Z: 14 31.726 1.951 0.950 0.925 1.000 0.385 N 1.623 15 residues pruned to eliminate duplicates Z: 9 12.089 2.005 0.388 0.881 1.000 0.875 CA 1.112 9 residues pruned to eliminate duplicates Z: 8 12.286 2.101 0.218 0.719 1.000 0.714 CB 1.489 Z: 11 11.596 1.812 0.326 0.796 1.000 0.600 CA 1.178 11 residues pruned to eliminate duplicates Z: 7 5.211 1.877 0.420 0.461 0.667 0.500 CA 1.245 7 residues pruned to eliminate duplicates Z: 10 14.519 1.895 0.356 0.799 1.000 0.889 CA 1.450 10 residues pruned to eliminate duplicates Z: 7 12.092 1.920 0.357 0.766 1.000 0.667 CA 1.497 4 residues pruned to eliminate duplicates Z: 10 9.991 1.946 0.364 0.593 0.778 0.667 CA 1.475 9 residues pruned to eliminate duplicates Z: 6 9.703 1.886 0.673 0.558 1.000 0.600 CA 1.300 6 residues pruned to eliminate duplicates Z: 11 8.466 1.645 0.438 0.649 0.800 0.600 CB 1.231 Z: 13 14.677 1.819 0.511 0.600 0.917 0.750 CB 1.528 Z: 10 15.966 2.000 0.572 0.828 1.000 0.444 CA 1.275 10 residues pruned to eliminate duplicates Z: 7 6.381 1.619 0.238 0.676 1.000 0.833 CA 1.105 7 residues pruned to eliminate duplicates Z: 8 7.658 1.781 0.481 0.482 0.857 0.571 CB 1.304 Z: 20 13.759 1.884 0.266 0.500 1.000 0.684 CB 1.324 9 residues pruned to eliminate duplicates Z: 14 24.590 1.972 0.696 0.903 1.000 0.692 CA 1.453 14 residues pruned to eliminate duplicates Z: 14 26.053 1.983 0.777 0.899 1.000 0.769 CB 1.465 14 residues pruned to eliminate duplicates Z: 7 4.383 1.765 0.474 0.330 0.833 0.500 CB 0.995 7 residues pruned to eliminate duplicates Z: 12 8.859 1.635 0.624 0.605 0.818 0.545 CA 1.112 Z: 26 15.735 1.995 0.474 0.518 0.880 0.560 CB 1.195 26 residues pruned to eliminate duplicates Z: 8 5.454 1.722 0.434 0.728 0.714 0.714 CB 0.952 Z: 20 25.283 2.159 0.586 0.681 0.947 0.842 CA 1.515 20 residues pruned to eliminate duplicates Z: 13 33.637 2.316 0.938 0.880 0.917 0.833 CB 1.710 13 residues pruned to eliminate duplicates Z: 14 18.878 1.935 0.558 0.884 1.000 0.846 CB 1.255 14 residues pruned to eliminate duplicates Z: 15 29.633 1.970 0.861 0.909 1.000 0.714 CB 1.533 15 residues pruned to eliminate duplicates Z: 8 14.395 2.003 0.592 0.760 1.000 1.000 CB 1.354 8 residues pruned to eliminate duplicates Z: 21 26.774 2.090 0.676 0.628 0.900 0.650 CB 1.685 21 residues pruned to eliminate duplicates Z: 11 13.100 1.738 0.784 0.544 0.900 0.700 CA 1.422 16 residues pruned to eliminate duplicates Z: 6 7.895 1.884 0.695 0.562 1.000 1.000 CB 1.041 Z: 15 22.821 1.909 0.739 0.913 1.000 0.714 CB 1.300 15 residues pruned to eliminate duplicates Z: 10 21.461 2.051 0.790 0.864 1.000 0.667 CB 1.429 10 residues pruned to eliminate duplicates Z: 29 20.906 2.016 0.520 0.683 0.893 0.643 CB 1.220 31 residues pruned to eliminate duplicates Z: 11 14.822 1.856 0.487 0.797 1.000 0.700 CB 1.309 11 residues pruned to eliminate duplicates Z: 7 5.514 1.968 -0.161 0.768 1.000 0.667 CB 1.075 6 residues pruned to eliminate duplicates Z: 31 24.640 2.074 0.318 0.599 0.967 0.833 CB 1.549 31 residues pruned to eliminate duplicates Z: 20 12.520 1.737 0.341 0.543 0.842 0.579 N 1.404 20 residues pruned to eliminate duplicates Z: 29 30.294 2.065 0.827 0.673 0.929 0.786 CB 1.393 29 residues pruned to eliminate duplicates Z: 10 16.920 1.945 0.323 0.812 1.000 0.778 CB 1.670 20 residues pruned to eliminate duplicates Z: 7 3.929 1.943 0.214 0.399 0.667 0.333 CB 1.135 7 residues pruned to eliminate duplicates Z: 8 11.531 1.906 0.445 0.873 1.000 1.000 CB 1.152 8 residues pruned to eliminate duplicates Z: 30 18.621 2.036 0.345 0.504 0.862 0.621 CB 1.460 30 residues pruned to eliminate duplicates Z: 22 16.853 1.991 0.597 0.425 0.857 0.667 CB 1.458 23 residues pruned to eliminate duplicates Z: 8 2.228 1.464 0.485 0.255 0.714 0.286 C 0.719 Z: 8 19.392 2.243 0.757 0.887 1.000 0.429 CB 1.340 8 residues pruned to eliminate duplicates Z: 10 3.091 1.716 -0.048 0.356 0.889 0.444 CB 0.828 11 residues pruned to eliminate duplicates Z: 8 19.236 2.114 0.715 0.814 1.000 0.571 CA 1.526 9 residues pruned to eliminate duplicates Z: 6 3.261 1.582 0.051 0.415 1.000 0.200 O 0.959 Z: 9 19.730 2.251 0.687 0.842 1.000 0.875 CA 1.369 9 residues pruned to eliminate duplicates Z: 12 21.080 2.213 0.770 0.913 0.909 0.545 CB 1.263 12 residues pruned to eliminate duplicates Z: 22 22.887 2.040 0.837 0.637 0.857 0.667 CB 1.368 22 residues pruned to eliminate duplicates Z: 10 7.144 1.747 0.300 0.493 0.889 0.667 CB 1.188 8 residues pruned to eliminate duplicates Z: 14 20.736 1.780 1.121 0.736 1.000 0.692 CA 1.232 14 residues pruned to eliminate duplicates Z: 10 15.436 2.160 0.195 0.894 1.000 1.000 CA 1.430 10 residues pruned to eliminate duplicates Z: 13 16.029 1.997 0.966 0.766 0.750 0.583 CB 1.242 13 residues pruned to eliminate duplicates Z: 19 15.373 1.930 0.568 0.563 0.889 0.667 CB 1.268 19 residues pruned to eliminate duplicates Z: 7 4.515 1.816 0.117 0.345 0.833 0.500 O 1.291 Z: 17 16.064 1.828 0.639 0.826 1.000 0.875 CB 1.011 17 residues pruned to eliminate duplicates Z: 19 9.122 1.769 0.403 0.619 0.833 0.500 CB 0.929 19 residues pruned to eliminate duplicates Z: 16 31.366 2.203 0.947 0.927 0.933 0.667 CB 1.417 16 residues pruned to eliminate duplicates Z: 33 18.002 1.978 0.270 0.551 0.938 0.625 CA 1.286 33 residues pruned to eliminate duplicates Z: 8 3.043 1.532 0.071 0.445 0.714 0.571 N 1.038 Z: 6 7.451 1.553 0.508 0.859 1.000 0.600 CB 1.047 Z: 7 5.970 1.765 0.420 0.648 0.833 0.667 CB 1.017 Z: 6 2.652 1.661 -0.057 0.501 0.800 0.600 CB 0.946 Z: 15 16.435 1.926 0.428 0.860 0.929 0.786 CB 1.264 15 residues pruned to eliminate duplicates Z: 7 3.116 1.472 0.506 0.389 0.667 0.500 N 0.968 Z: 7 2.649 1.559 -0.088 0.490 0.833 0.500 CB 0.922 Z: 7 2.898 1.449 0.534 0.247 0.667 0.500 CB 1.068 Z: 11 14.462 1.882 0.926 0.827 1.000 0.700 CA 0.951 11 residues pruned to eliminate duplicates Z: 10 12.959 1.993 0.238 0.641 1.000 0.778 CB 1.535 9 residues pruned to eliminate duplicates Z: 29 21.351 1.912 0.474 0.532 0.964 0.536 CB 1.439 29 residues pruned to eliminate duplicates Z: 6 4.670 1.440 0.451 0.664 1.000 0.800 CB 0.859 Z: 8 11.400 1.929 0.624 0.804 0.857 0.714 CB 1.231 8 residues pruned to eliminate duplicates Z: 8 7.049 1.728 0.310 0.556 1.000 0.429 N 1.115 Z: 8 5.012 1.517 0.574 0.363 0.714 0.286 O 1.286 Z: 28 17.812 2.008 0.396 0.498 0.926 0.556 CB 1.323 30 residues pruned to eliminate duplicates Z: 15 17.366 1.973 0.491 0.832 1.000 0.714 CB 1.184 15 residues pruned to eliminate duplicates Z: 6 4.501 1.735 -0.064 0.689 1.000 1.000 CB 1.042 Z: 11 16.332 1.912 0.417 0.806 1.000 0.600 CA 1.460 11 residues pruned to eliminate duplicates Z: 15 16.513 1.960 0.421 0.829 1.000 0.786 CB 1.192 15 residues pruned to eliminate duplicates Z: 7 4.862 1.591 0.485 0.533 0.667 0.500 CA 1.220 Z: 30 19.394 2.040 0.597 0.527 0.828 0.586 CB 1.300 30 residues pruned to eliminate duplicates Z: 10 13.002 1.879 0.277 0.803 1.000 0.667 CB 1.387 10 residues pruned to eliminate duplicates Z: 7 3.250 1.467 0.136 0.321 1.000 0.500 O 0.970 Z: 6 4.150 1.340 0.485 0.459 1.000 0.600 CB 0.973 Z: 7 3.985 1.952 0.068 0.247 0.833 0.333 N 1.253 7 residues pruned to eliminate duplicates Z: 6 2.169 1.561 0.285 0.285 0.600 0.400 N 1.027 Z: 6 2.564 1.287 0.527 0.473 0.800 0.800 CB 0.750 Z: 11 14.619 2.014 0.665 0.643 0.800 0.600 CB 1.508 11 residues pruned to eliminate duplicates Z: 8 6.517 1.862 0.371 0.439 0.714 0.286 CB 1.438 7 residues pruned to eliminate duplicates Z: 8 2.713 1.470 0.108 0.329 0.857 0.571 CB 0.886 Z: 12 13.382 1.941 0.268 0.860 1.000 0.636 CB 1.206 12 residues pruned to eliminate duplicates Z: 6 6.635 1.480 0.768 0.440 1.000 0.400 N 1.205 Z: 20 14.037 1.931 0.458 0.446 0.842 0.632 CB 1.436 20 residues pruned to eliminate duplicates Z: 6 6.518 1.424 0.502 0.824 1.000 0.800 CA 1.029 6 residues pruned to eliminate duplicates Z: 12 10.639 1.899 0.236 0.626 0.818 0.636 CB 1.483 12 residues pruned to eliminate duplicates Z: 7 2.820 1.253 0.202 0.478 1.000 0.500 O 0.782 Z: 12 19.598 1.955 0.704 0.868 1.000 0.909 CB 1.297 12 residues pruned to eliminate duplicates Z: 13 15.431 1.928 0.687 0.694 0.833 0.500 CB 1.377 13 residues pruned to eliminate duplicates Z: 12 8.865 1.836 0.244 0.368 0.909 0.636 O 1.483 12 residues pruned to eliminate duplicates Z: 7 5.977 1.407 0.217 0.811 1.000 0.667 CA 1.087 6 residues pruned to eliminate duplicates Z: 19 27.308 2.279 0.598 0.772 0.944 0.667 CB 1.471 19 residues pruned to eliminate duplicates Z: 16 20.903 2.197 0.604 0.557 0.933 0.600 CA 1.553 16 residues pruned to eliminate duplicates Z: 19 25.286 2.146 0.648 0.693 0.889 0.722 CA 1.589 19 residues pruned to eliminate duplicates Z: 10 3.400 1.274 0.681 0.230 0.667 0.444 CB 1.087 5 residues pruned to eliminate duplicates Z: 7 12.917 1.879 0.493 0.716 1.000 0.667 O 1.546 7 residues pruned to eliminate duplicates Z: 18 19.548 2.011 0.758 0.590 0.824 0.647 CA 1.494 18 residues pruned to eliminate duplicates Z: 8 9.932 1.850 0.985 0.447 0.857 0.714 CB 1.260 Z: 8 10.507 1.953 0.200 0.817 1.000 0.857 CA 1.286 8 residues pruned to eliminate duplicates Z: 10 3.767 1.598 -0.002 0.468 0.889 0.444 CB 0.915 Using tripeptides from previous cycle as seeds Z: 8 4.980 1.542 0.276 0.393 0.857 0.429 CB 1.249 6 residues pruned to eliminate duplicates Z: 6 3.461 1.429 0.649 0.469 0.600 0.600 CA 1.130 6 residues pruned to eliminate duplicates Z: 22 13.101 1.790 0.334 0.472 0.952 0.476 CB 1.293 23 residues pruned to eliminate duplicates Z: 6 5.936 1.782 0.303 0.536 0.800 0.400 CB 1.380 Z: 17 17.467 1.875 0.550 0.586 1.000 0.688 CB 1.384 23 residues pruned to eliminate duplicates Z: 18 13.824 1.769 0.420 0.591 0.941 0.647 CB 1.300 18 residues pruned to eliminate duplicates Z: 9 4.604 1.724 0.479 0.514 0.625 0.625 CB 1.008 9 residues pruned to eliminate duplicates Z: 8 15.362 2.150 0.546 0.670 1.000 0.714 CA 1.492 8 residues pruned to eliminate duplicates Z: 6 3.925 1.561 0.627 0.413 0.800 0.400 CB 0.946 6 residues pruned to eliminate duplicates Z: 8 18.443 2.162 0.593 0.759 1.000 0.857 CA 1.607 9 residues pruned to eliminate duplicates Z: 12 16.828 1.884 0.416 0.866 1.000 0.909 CB 1.392 12 residues pruned to eliminate duplicates Z: 8 10.676 1.940 0.232 0.760 1.000 0.857 CB 1.339 8 residues pruned to eliminate duplicates Z: 14 14.505 1.756 0.364 0.763 1.000 0.769 CB 1.330 14 residues pruned to eliminate duplicates Z: 9 9.318 1.936 0.115 0.832 0.875 0.750 CB 1.309 9 residues pruned to eliminate duplicates Z: 12 12.604 1.795 0.630 0.727 0.909 0.636 CB 1.164 12 residues pruned to eliminate duplicates Z: 13 13.512 1.830 0.588 0.738 0.917 0.750 CB 1.182 13 residues pruned to eliminate duplicates Z: 15 11.378 1.847 0.596 0.560 0.857 0.357 CB 1.135 15 residues pruned to eliminate duplicates Z: 12 11.523 1.865 0.658 0.697 0.909 0.364 CB 1.032 12 residues pruned to eliminate duplicates Z: 10 14.673 2.049 0.463 0.802 0.889 0.333 CB 1.410 10 residues pruned to eliminate duplicates Z: 14 11.964 1.854 0.478 0.696 0.923 0.538 CB 1.097 14 residues pruned to eliminate duplicates Z: 9 10.551 1.967 0.510 0.467 1.000 0.750 CB 1.299 10 residues pruned to eliminate duplicates Z: 8 4.627 1.418 0.891 0.290 0.714 0.429 CB 1.157 8 residues pruned to eliminate duplicates Z: 8 7.339 1.970 0.718 0.461 0.857 0.429 CA 0.996 8 residues pruned to eliminate duplicates Z: 7 10.378 2.062 0.691 0.474 1.000 0.833 CA 1.247 7 residues pruned to eliminate duplicates Z: 16 33.767 2.366 0.769 0.739 1.000 0.867 CA 1.682 16 residues pruned to eliminate duplicates Z: 15 24.516 2.164 0.604 0.743 0.929 0.643 CA 1.635 15 residues pruned to eliminate duplicates Z: 14 25.107 2.227 0.444 0.824 1.000 0.769 CB 1.635 14 residues pruned to eliminate duplicates Z: 19 33.172 2.216 0.809 0.691 0.944 0.722 CA 1.734 19 residues pruned to eliminate duplicates Z: 14 28.781 2.196 0.899 0.845 0.923 0.692 CA 1.542 14 residues pruned to eliminate duplicates Z: 20 25.458 2.146 0.701 0.609 0.895 0.684 CA 1.612 20 residues pruned to eliminate duplicates Z: 17 33.166 2.334 0.648 0.760 1.000 0.750 CA 1.709 17 residues pruned to eliminate duplicates Z: 19 34.279 2.177 0.978 0.659 0.944 0.667 CB 1.714 19 residues pruned to eliminate duplicates Z: 19 31.418 2.190 0.785 0.698 0.944 0.667 CB 1.675 19 residues pruned to eliminate duplicates Z: 19 34.624 2.229 0.828 0.685 0.944 0.722 CA 1.789 19 residues pruned to eliminate duplicates Z: 17 38.294 2.336 0.839 0.770 1.000 0.688 CA 1.754 17 residues pruned to eliminate duplicates Z: 20 29.174 2.142 0.819 0.624 0.947 0.684 CA 1.613 20 residues pruned to eliminate duplicates Z: 19 30.181 2.173 0.804 0.633 0.944 0.667 CA 1.695 19 residues pruned to eliminate duplicates Z: 13 9.841 1.754 0.423 0.394 0.917 0.500 CB 1.389 13 residues pruned to eliminate duplicates Z: 14 7.617 1.809 0.456 0.402 0.846 0.462 CB 1.051 9 residues pruned to eliminate duplicates 6 1.872 1.487 0.081 0.296 0.800 0.600 CA 0.817 ? Z: 6 9.164 1.890 0.265 0.632 1.000 0.600 CB 1.514 6 residues pruned to eliminate duplicates Z: 7 5.639 1.801 -0.048 0.640 1.000 0.500 CB 1.177 7 residues pruned to eliminate duplicates Z: 8 6.719 1.746 0.164 0.610 1.000 0.429 CB 1.126 8 residues pruned to eliminate duplicates Z: 7 7.176 1.847 0.231 0.547 1.000 0.333 CB 1.231 7 residues pruned to eliminate duplicates Z: 16 20.665 1.916 0.718 0.722 0.933 0.667 CA 1.422 16 residues pruned to eliminate duplicates Z: 20 26.094 1.971 0.703 0.707 0.947 0.737 CA 1.560 20 residues pruned to eliminate duplicates Z: 15 15.191 2.001 0.570 0.669 0.857 0.786 CA 1.289 15 residues pruned to eliminate duplicates Z: 18 29.795 2.001 0.862 0.746 1.000 0.824 CA 1.557 14 residues pruned to eliminate duplicates Z: 16 24.979 1.893 0.557 0.900 1.000 0.800 CB 1.562 16 residues pruned to eliminate duplicates Z: 18 25.306 2.027 0.874 0.708 0.882 0.647 CB 1.516 18 residues pruned to eliminate duplicates Z: 18 26.945 2.055 0.715 0.741 0.941 0.471 CB 1.588 18 residues pruned to eliminate duplicates Z: 14 20.456 2.004 0.896 0.635 0.923 0.538 CA 1.425 14 residues pruned to eliminate duplicates Z: 20 26.497 1.926 0.915 0.752 0.895 0.632 CA 1.472 20 residues pruned to eliminate duplicates Z: 18 30.282 2.015 1.001 0.761 0.941 0.588 CB 1.534 18 residues pruned to eliminate duplicates Z: 18 30.272 2.024 0.944 0.701 0.941 0.529 CA 1.652 17 residues pruned to eliminate duplicates Z: 15 29.785 1.967 0.927 0.924 1.000 0.500 CB 1.475 15 residues pruned to eliminate duplicates Z: 27 18.085 1.858 0.644 0.525 0.846 0.538 CB 1.339 27 residues pruned to eliminate duplicates Z: 17 22.793 2.089 0.734 0.671 0.875 0.625 CA 1.536 17 residues pruned to eliminate duplicates Z: 20 30.257 1.995 0.908 0.746 0.947 0.474 CB 1.545 20 residues pruned to eliminate duplicates Z: 11 6.473 1.619 0.777 0.304 0.800 0.500 CB 1.106 11 residues pruned to eliminate duplicates Z: 18 14.807 1.818 0.556 0.603 0.882 0.529 CB 1.304 18 residues pruned to eliminate duplicates Z: 17 18.579 2.059 0.471 0.660 1.000 0.562 CB 1.322 21 residues pruned to eliminate duplicates Z: 13 19.497 2.110 0.597 0.822 1.000 0.667 CB 1.263 13 residues pruned to eliminate duplicates Z: 17 20.588 2.044 0.681 0.696 1.000 0.688 CB 1.253 19 residues pruned to eliminate duplicates Z: 15 15.920 1.949 0.530 0.805 1.000 0.786 CB 1.093 15 residues pruned to eliminate duplicates Z: 18 15.194 1.913 0.535 0.621 0.882 0.529 CB 1.269 18 residues pruned to eliminate duplicates Z: 22 17.923 1.812 0.621 0.580 0.905 0.571 CB 1.362 20 residues pruned to eliminate duplicates Z: 10 11.573 1.973 0.575 0.758 0.889 0.444 CA 1.110 10 residues pruned to eliminate duplicates Z: 21 16.172 1.779 0.643 0.525 0.900 0.450 CB 1.341 15 residues pruned to eliminate duplicates Z: 9 16.793 2.193 0.859 0.813 0.875 0.750 CA 1.268 9 residues pruned to eliminate duplicates Z: 14 15.249 1.897 0.778 0.634 0.846 0.769 CA 1.308 14 residues pruned to eliminate duplicates Z: 17 18.677 2.029 0.739 0.633 1.000 0.625 CB 1.168 17 residues pruned to eliminate duplicates Z: 22 18.131 1.845 0.646 0.567 0.952 0.524 CB 1.282 22 residues pruned to eliminate duplicates Z: 16 13.414 1.849 0.777 0.525 0.800 0.333 N 1.285 16 residues pruned to eliminate duplicates Z: 18 17.146 1.991 0.723 0.610 0.882 0.588 CB 1.238 18 residues pruned to eliminate duplicates Z: 16 14.871 1.852 0.680 0.557 0.933 0.533 CB 1.250 16 residues pruned to eliminate duplicates Z: 17 13.585 1.878 0.576 0.540 0.875 0.562 CA 1.261 17 residues pruned to eliminate duplicates Z: 15 16.831 1.964 0.401 0.677 0.929 0.571 CA 1.496 15 residues pruned to eliminate duplicates Z: 10 12.591 1.993 0.342 0.761 0.889 0.778 CB 1.399 10 residues pruned to eliminate duplicates Z: 30 16.911 1.977 0.328 0.478 0.897 0.552 CB 1.365 30 residues pruned to eliminate duplicates Z: 8 8.997 2.177 0.134 0.620 0.857 0.714 CA 1.435 8 residues pruned to eliminate duplicates Z: 8 11.540 2.167 0.100 0.747 0.857 0.571 CA 1.712 8 residues pruned to eliminate duplicates Z: 18 13.050 1.879 0.420 0.551 0.882 0.412 CB 1.279 45 residues pruned to eliminate duplicates Z: 8 12.355 2.147 0.071 0.738 1.000 0.714 CB 1.641 Z: 8 11.853 2.240 0.234 0.618 1.000 0.714 CA 1.450 8 residues pruned to eliminate duplicates Z: 6 4.350 1.670 0.079 0.608 1.000 0.600 CA 0.973 Z: 13 18.108 2.062 0.519 0.590 1.000 0.583 CB 1.532 6 residues pruned to eliminate duplicates Z: 11 12.295 1.872 0.487 0.528 0.900 0.700 CA 1.509 11 residues pruned to eliminate duplicates Z: 26 16.895 1.991 0.473 0.444 0.880 0.480 CB 1.386 25 residues pruned to eliminate duplicates Z: 10 19.181 1.953 0.586 0.760 1.000 0.667 CB 1.638 9 residues pruned to eliminate duplicates Z: 9 18.993 2.097 0.721 0.751 0.875 0.875 CB 1.699 9 residues pruned to eliminate duplicates Z: 28 15.533 1.899 0.390 0.386 0.889 0.481 CB 1.437 49 residues pruned to eliminate duplicates Z: 9 22.670 2.109 0.824 0.753 1.000 0.625 CA 1.663 9 residues pruned to eliminate duplicates Z: 31 17.760 1.926 0.374 0.445 0.900 0.433 CA 1.441 31 residues pruned to eliminate duplicates Z: 20 15.410 1.972 0.417 0.491 0.947 0.684 CB 1.348 20 residues pruned to eliminate duplicates Z: 28 20.479 2.012 0.313 0.506 1.000 0.741 CA 1.482 32 residues pruned to eliminate duplicates Z: 6 3.231 1.326 0.354 0.556 1.000 0.400 CB 0.762 Z: 6 5.946 1.591 0.616 0.385 1.000 0.600 CA 1.169 Z: 7 3.268 1.437 0.396 0.256 0.833 0.167 CA 1.056 7 residues pruned to eliminate duplicates Z: 15 12.660 2.102 0.126 0.472 0.929 0.571 CB 1.584 15 residues pruned to eliminate duplicates Z: 19 19.430 2.089 0.285 0.614 0.944 0.833 CB 1.621 19 residues pruned to eliminate duplicates Z: 16 13.698 1.999 0.350 0.404 0.867 0.667 CB 1.672 16 residues pruned to eliminate duplicates Z: 19 18.637 2.082 0.224 0.591 0.944 0.778 CB 1.674 19 residues pruned to eliminate duplicates Z: 17 26.359 2.128 0.668 0.644 1.000 0.750 CB 1.623 17 residues pruned to eliminate duplicates Z: 9 8.740 1.837 0.200 0.596 1.000 0.625 CB 1.280 9 residues pruned to eliminate duplicates Z: 18 20.911 2.143 0.196 0.626 1.000 0.588 CB 1.758 18 residues pruned to eliminate duplicates Z: 31 25.978 2.075 0.525 0.577 0.933 0.700 CB 1.491 31 residues pruned to eliminate duplicates Z: 31 23.530 2.085 0.388 0.566 0.933 0.700 CB 1.492 31 residues pruned to eliminate duplicates Z: 31 22.692 2.070 0.381 0.590 0.867 0.600 CB 1.534 31 residues pruned to eliminate duplicates Z: 31 26.780 2.080 0.464 0.592 0.967 0.767 CA 1.521 31 residues pruned to eliminate duplicates Z: 30 25.660 2.074 0.470 0.589 0.966 0.724 CB 1.486 30 residues pruned to eliminate duplicates Z: 24 20.528 2.031 0.474 0.589 0.957 0.565 CB 1.372 24 residues pruned to eliminate duplicates Z: 16 13.332 1.899 0.625 0.694 0.867 0.600 CA 1.078 16 residues pruned to eliminate duplicates Z: 31 25.437 2.032 0.509 0.582 0.967 0.767 CB 1.447 31 residues pruned to eliminate duplicates Z: 32 23.040 2.034 0.424 0.551 0.903 0.581 CB 1.505 32 residues pruned to eliminate duplicates Z: 16 14.162 1.957 0.315 0.666 0.933 0.800 CA 1.306 16 residues pruned to eliminate duplicates Z: 30 26.268 2.086 0.513 0.555 0.966 0.690 CA 1.517 30 residues pruned to eliminate duplicates Z: 17 16.476 1.918 0.597 0.637 1.000 0.500 CA 1.182 17 residues pruned to eliminate duplicates Z: 34 21.986 2.007 0.410 0.537 0.879 0.455 CB 1.485 34 residues pruned to eliminate duplicates Z: 68 40.293 2.063 0.714 0.587 0.866 0.552 CB 1.480 79 residues pruned to eliminate duplicates Z: 12 20.305 1.895 0.860 0.828 1.000 0.636 CA 1.308 12 residues pruned to eliminate duplicates Z: 31 26.843 2.084 0.463 0.590 0.967 0.767 CA 1.525 31 residues pruned to eliminate duplicates Z: 17 15.529 1.911 0.512 0.643 1.000 0.688 CA 1.175 17 residues pruned to eliminate duplicates Z: 28 31.216 2.137 0.826 0.695 0.963 0.593 CB 1.337 28 residues pruned to eliminate duplicates Z: 31 31.088 2.157 0.613 0.648 0.933 0.633 CB 1.523 31 residues pruned to eliminate duplicates Z: 50 39.417 2.093 0.795 0.624 0.918 0.510 CB 1.452 50 residues pruned to eliminate duplicates Z: 32 29.754 2.117 0.833 0.659 0.935 0.613 CB 1.270 32 residues pruned to eliminate duplicates Z: 26 31.141 2.161 0.819 0.669 0.960 0.520 CB 1.412 26 residues pruned to eliminate duplicates Z: 49 40.367 2.141 0.703 0.623 0.938 0.708 CB 1.518 49 residues pruned to eliminate duplicates Z: 32 32.013 2.174 0.674 0.642 0.935 0.581 CB 1.479 32 residues pruned to eliminate duplicates Z: 30 28.298 2.066 0.713 0.687 0.966 0.586 CB 1.296 30 residues pruned to eliminate duplicates Z: 26 29.778 2.148 0.744 0.722 0.960 0.480 CB 1.355 26 residues pruned to eliminate duplicates Z: 49 36.874 2.083 0.778 0.651 0.917 0.583 CB 1.362 49 residues pruned to eliminate duplicates Z: 50 39.779 2.117 0.713 0.637 0.939 0.653 CB 1.469 50 residues pruned to eliminate duplicates Z: 25 25.600 2.186 0.769 0.629 0.958 0.625 CB 1.249 25 residues pruned to eliminate duplicates Z: 28 24.309 2.138 0.660 0.669 0.926 0.593 CB 1.218 28 residues pruned to eliminate duplicates Z: 26 29.071 2.143 0.711 0.699 0.960 0.760 CB 1.378 26 residues pruned to eliminate duplicates Z: 45 45.332 2.145 0.835 0.731 0.932 0.659 CB 1.514 45 residues pruned to eliminate duplicates Z: 25 31.233 2.224 0.753 0.728 0.958 0.750 CB 1.389 25 residues pruned to eliminate duplicates Z: 26 29.982 2.169 0.836 0.687 0.920 0.680 CB 1.379 26 residues pruned to eliminate duplicates Z: 33 25.504 2.016 0.797 0.605 0.906 0.719 CB 1.243 33 residues pruned to eliminate duplicates Z: 49 40.728 2.123 0.788 0.671 0.917 0.625 CB 1.443 49 residues pruned to eliminate duplicates Z: 34 25.383 2.139 0.555 0.563 0.939 0.394 CB 1.331 34 residues pruned to eliminate duplicates Z: 27 30.499 2.210 0.784 0.699 0.923 0.654 CB 1.371 27 residues pruned to eliminate duplicates Z: 31 27.138 2.068 0.724 0.612 0.933 0.633 CB 1.338 31 residues pruned to eliminate duplicates Z: 28 27.686 2.125 0.562 0.666 0.963 0.481 CB 1.431 28 residues pruned to eliminate duplicates Z: 38 27.501 2.014 0.519 0.639 0.946 0.459 CB 1.371 38 residues pruned to eliminate duplicates Z: 50 41.681 2.112 0.689 0.677 0.898 0.612 CB 1.579 50 residues pruned to eliminate duplicates Z: 34 27.379 2.056 0.678 0.619 0.879 0.636 CB 1.406 34 residues pruned to eliminate duplicates Z: 50 38.181 2.090 0.743 0.653 0.918 0.612 CB 1.413 50 residues pruned to eliminate duplicates Z: 50 42.456 2.103 0.763 0.688 0.898 0.653 CB 1.534 50 residues pruned to eliminate duplicates Z: 46 38.621 2.113 0.705 0.648 0.933 0.667 CB 1.492 49 residues pruned to eliminate duplicates Z: 6 4.796 1.848 0.425 0.352 0.800 0.600 N 1.195 6 residues pruned to eliminate duplicates Z: 22 30.939 2.099 0.895 0.684 0.905 0.762 CB 1.585 22 residues pruned to eliminate duplicates Z: 24 22.737 2.019 0.697 0.547 0.870 0.652 CB 1.520 21 residues pruned to eliminate duplicates Z: 11 24.115 2.216 0.695 0.859 0.900 0.700 CB 1.660 11 residues pruned to eliminate duplicates Z: 22 32.122 2.102 0.894 0.713 0.905 0.762 CB 1.605 23 residues pruned to eliminate duplicates Z: 13 24.168 2.085 1.046 0.869 0.833 0.500 CB 1.434 13 residues pruned to eliminate duplicates Z: 11 24.259 2.180 0.727 0.891 0.900 0.800 CB 1.628 11 residues pruned to eliminate duplicates Z: 21 34.455 2.175 0.917 0.715 0.900 0.750 CB 1.690 21 residues pruned to eliminate duplicates Z: 22 31.146 2.115 0.874 0.684 0.905 0.762 CB 1.601 22 residues pruned to eliminate duplicates Z: 24 28.766 2.037 0.885 0.610 0.870 0.739 CA 1.619 24 residues pruned to eliminate duplicates Z: 23 31.087 2.076 0.824 0.654 0.909 0.727 CB 1.668 22 residues pruned to eliminate duplicates Z: 13 24.745 2.075 0.794 0.879 0.917 0.583 CA 1.517 13 residues pruned to eliminate duplicates Z: 9 2.890 1.728 0.442 0.170 0.500 0.250 CB 1.224 5 residues pruned to eliminate duplicates Z: 7 4.951 1.981 0.296 0.312 0.667 0.500 CA 1.454 7 residues pruned to eliminate duplicates Z: 32 21.319 2.025 0.585 0.485 0.871 0.613 CB 1.390 11 residues pruned to eliminate duplicates Z: 13 11.632 1.943 0.058 0.716 1.000 0.667 CA 1.343 13 residues pruned to eliminate duplicates Z: 31 21.183 2.014 0.438 0.495 0.933 0.633 CB 1.437 29 residues pruned to eliminate duplicates Z: 10 16.914 2.175 0.485 0.815 1.000 0.778 CA 1.328 10 residues pruned to eliminate duplicates Z: 28 23.103 2.029 0.467 0.565 0.963 0.667 CA 1.456 30 residues pruned to eliminate duplicates Z: 11 14.659 1.945 0.490 0.835 1.000 0.700 CB 1.198 11 residues pruned to eliminate duplicates Z: 12 18.874 2.182 0.411 0.677 1.000 0.545 CB 1.571 12 residues pruned to eliminate duplicates Z: 13 9.259 2.118 0.455 0.433 0.750 0.417 CA 1.239 13 residues pruned to eliminate duplicates Z: 30 19.273 2.070 0.380 0.522 0.828 0.483 CB 1.481 30 residues pruned to eliminate duplicates Z: 31 21.883 2.043 0.463 0.495 0.900 0.600 CA 1.493 31 residues pruned to eliminate duplicates Z: 16 15.291 2.042 0.455 0.449 0.933 0.400 CA 1.500 16 residues pruned to eliminate duplicates Z: 35 19.356 1.905 0.468 0.480 0.853 0.559 CB 1.420 41 residues pruned to eliminate duplicates Z: 14 16.200 2.015 0.557 0.562 0.923 0.692 CA 1.461 14 residues pruned to eliminate duplicates Z: 30 19.240 2.063 0.404 0.522 0.862 0.621 CA 1.399 30 residues pruned to eliminate duplicates Z: 18 13.330 1.865 0.448 0.583 0.882 0.706 CB 1.253 18 residues pruned to eliminate duplicates Z: 31 21.646 1.996 0.514 0.515 0.933 0.667 CB 1.380 31 residues pruned to eliminate duplicates Z: 28 19.234 2.031 0.228 0.550 0.963 0.667 CA 1.467 28 residues pruned to eliminate duplicates Z: 26 25.596 2.116 0.511 0.631 0.960 0.760 CB 1.474 27 residues pruned to eliminate duplicates Z: 6 2.622 1.459 0.248 0.373 1.000 0.400 N 0.738 6 residues pruned to eliminate duplicates Z: 34 17.462 1.924 0.472 0.500 0.818 0.545 CB 1.311 32 residues pruned to eliminate duplicates 285 residues left after pruning, divided into chains as follows: A: 8 B: 13 C: 7 D: 18 E: 8 F: 12 G: 9 H: 15 I: 13 J: 6 K: 21 L: 26 M: 12 N: 14 O: 70 P: 33 CC for partial structure against native data = 24.58 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.477, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.542, Connect. = 0.702 for dens.mod. cycle 2 = 0.300, Contrast = 0.605, Connect. = 0.733 for dens.mod. cycle 3 = 0.300, Contrast = 0.600, Connect. = 0.736 for dens.mod. cycle 4 = 0.300, Contrast = 0.599, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.597, Connect. = 0.742 for dens.mod. cycle 6 = 0.300, Contrast = 0.596, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.595, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.593, 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) 2470 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 490 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 22.522 2.156 0.660 0.914 0.929 0.714 CB 1.281 B: 16 28.865 2.209 0.826 0.882 0.933 0.467 CB 1.432 15 residues pruned to eliminate duplicates C: 6 9.744 1.724 1.076 0.646 1.000 0.800 N 1.062 D: 9 11.663 2.159 0.180 0.881 1.000 0.875 CA 1.172 E: 12 19.424 2.091 0.547 0.923 0.909 0.818 CA 1.399 F: 16 24.215 2.096 0.694 0.899 0.933 0.733 CB 1.348 16 residues pruned to eliminate duplicates G: 10 14.461 1.942 0.665 0.698 0.889 0.889 CB 1.400 H: 9 16.178 2.142 0.685 0.898 0.875 0.875 CA 1.296 I: 9 16.078 2.073 0.529 0.882 1.000 0.875 CA 1.298 9 residues pruned to eliminate duplicates J: 10 11.169 1.882 0.100 0.724 1.000 0.667 CB 1.469 10 residues pruned to eliminate duplicates K: 14 14.933 1.989 0.302 0.576 0.923 0.615 CB 1.610 L: 15 23.573 2.251 0.371 0.892 0.929 0.786 CB 1.579 15 residues pruned to eliminate duplicates M: 12 25.817 2.098 0.877 0.855 0.909 0.636 CB 1.605 N: 9 13.782 2.186 0.390 0.535 0.875 0.500 CA 1.771 9 residues pruned to eliminate duplicates O: 17 24.150 2.143 0.669 0.835 0.938 0.562 CB 1.349 17 residues pruned to eliminate duplicates P: 14 18.871 1.903 0.998 0.770 0.846 0.615 CB 1.280 12 residues pruned to eliminate duplicates Q: 11 25.665 2.197 0.639 0.887 1.000 0.600 CB 1.625 13 residues pruned to eliminate duplicates R: 7 8.021 1.868 0.602 0.389 0.833 0.667 N 1.477 S: 8 15.523 2.193 0.535 0.869 1.000 1.000 CA 1.273 T: 13 29.377 2.207 0.830 0.872 1.000 0.667 CA 1.530 12 residues pruned to eliminate duplicates U: 13 25.332 2.187 0.674 0.887 1.000 0.917 CA 1.440 13 residues pruned to eliminate duplicates V: 10 15.101 2.007 0.530 0.917 1.000 0.778 CA 1.157 9 residues pruned to eliminate duplicates W: 13 21.264 2.198 0.419 0.853 1.000 0.917 CA 1.455 13 residues pruned to eliminate duplicates X: 11 24.556 2.223 0.692 0.889 0.900 0.800 CA 1.652 11 residues pruned to eliminate duplicates Y: 10 13.587 1.928 0.721 0.884 0.889 0.778 CA 1.110 10 residues pruned to eliminate duplicates Z: 10 23.656 2.030 0.964 0.861 1.000 0.667 CA 1.453 9 residues pruned to eliminate duplicates Z: 8 6.678 1.868 0.542 0.543 0.857 0.714 CB 0.980 Z: 13 29.863 2.216 0.847 0.865 1.000 0.833 CB 1.543 13 residues pruned to eliminate duplicates Z: 18 22.776 2.154 0.464 0.667 0.941 0.824 CB 1.595 Z: 6 5.005 1.849 0.166 0.846 1.000 0.800 CB 0.771 Z: 22 28.736 2.111 0.860 0.702 0.857 0.762 CB 1.551 15 residues pruned to eliminate duplicates Z: 13 20.677 2.103 0.603 0.602 0.917 0.667 N 1.754 14 residues pruned to eliminate duplicates Z: 6 13.206 1.996 1.011 0.483 1.000 0.600 CB 1.497 Z: 20 8.722 1.795 0.348 0.303 0.789 0.368 CB 1.304 20 residues pruned to eliminate duplicates Z: 13 24.893 2.191 0.608 0.897 1.000 0.833 CA 1.460 13 residues pruned to eliminate duplicates Z: 21 22.440 2.136 0.604 0.658 0.850 0.600 CB 1.488 21 residues pruned to eliminate duplicates Z: 15 23.134 2.245 0.445 0.900 0.929 0.857 CB 1.467 15 residues pruned to eliminate duplicates Z: 7 6.238 1.827 0.379 0.559 1.000 0.667 CB 0.954 Z: 10 18.132 2.011 0.757 0.887 1.000 0.667 CA 1.233 10 residues pruned to eliminate duplicates Z: 10 15.943 2.042 0.418 0.840 1.000 0.667 CA 1.369 10 residues pruned to eliminate duplicates Z: 8 19.837 2.165 0.885 0.874 1.000 0.857 CA 1.337 8 residues pruned to eliminate duplicates Z: 10 16.608 1.982 0.571 0.908 1.000 0.889 CA 1.262 10 residues pruned to eliminate duplicates Z: 20 28.396 2.087 0.966 0.736 0.895 0.737 CB 1.436 20 residues pruned to eliminate duplicates Z: 10 14.504 1.983 0.577 0.872 0.889 0.778 CB 1.268 10 residues pruned to eliminate duplicates Z: 9 17.248 2.074 0.679 0.898 1.000 0.625 CA 1.253 9 residues pruned to eliminate duplicates Z: 10 12.888 1.993 0.274 0.839 1.000 0.667 CA 1.264 9 residues pruned to eliminate duplicates Z: 23 25.583 2.048 0.613 0.587 0.955 0.500 CA 1.591 23 residues pruned to eliminate duplicates Z: 16 16.871 1.951 0.411 0.810 1.000 0.600 CB 1.209 Z: 16 21.147 2.083 0.345 0.913 1.000 0.733 CB 1.378 16 residues pruned to eliminate duplicates Z: 9 18.309 2.204 0.605 0.649 0.875 0.750 CA 1.821 9 residues pruned to eliminate duplicates Z: 16 24.931 2.212 0.504 0.868 0.933 0.667 CB 1.516 16 residues pruned to eliminate duplicates Z: 17 22.461 1.948 0.347 0.902 1.000 0.875 CA 1.526 Z: 25 15.950 1.891 0.583 0.513 0.792 0.625 CB 1.356 Z: 10 19.139 2.061 0.700 0.818 1.000 0.778 CB 1.382 10 residues pruned to eliminate duplicates Z: 10 17.616 2.103 0.641 0.920 1.000 0.889 CA 1.198 9 residues pruned to eliminate duplicates Z: 13 30.518 2.240 0.766 0.895 1.000 0.750 CB 1.596 13 residues pruned to eliminate duplicates Z: 12 14.587 1.923 0.337 0.855 1.000 0.818 CA 1.262 21 residues pruned to eliminate duplicates Z: 7 8.435 1.856 0.390 0.777 1.000 1.000 CB 1.045 Z: 12 19.672 2.070 0.594 0.842 0.909 0.727 CA 1.473 11 residues pruned to eliminate duplicates Z: 13 31.882 2.216 0.869 0.884 1.000 0.417 CB 1.605 13 residues pruned to eliminate duplicates Z: 6 5.026 1.746 0.161 0.615 0.800 0.800 O 1.243 6 residues pruned to eliminate duplicates Z: 10 15.443 1.955 0.262 0.872 1.000 0.889 CA 1.521 10 residues pruned to eliminate duplicates Z: 13 3.387 1.481 -0.081 0.377 0.833 0.417 CB 0.983 Z: 19 22.262 2.087 0.373 0.642 1.000 0.833 CB 1.605 19 residues pruned to eliminate duplicates Z: 24 19.825 2.091 0.403 0.583 0.870 0.652 CA 1.496 24 residues pruned to eliminate duplicates Z: 18 6.037 1.639 0.240 0.452 0.765 0.471 CB 0.989 13 residues pruned to eliminate duplicates Z: 16 15.383 1.956 0.523 0.794 0.933 0.733 CB 1.104 16 residues pruned to eliminate duplicates Z: 9 11.447 1.775 0.369 0.715 1.000 0.625 CB 1.371 Z: 14 20.546 1.943 0.589 0.882 1.000 0.615 CB 1.336 14 residues pruned to eliminate duplicates Z: 12 16.680 2.062 0.356 0.803 0.909 0.727 CA 1.520 12 residues pruned to eliminate duplicates Z: 11 17.550 2.011 0.518 0.859 1.000 0.700 CA 1.338 12 residues pruned to eliminate duplicates Z: 18 18.528 2.008 0.355 0.616 0.941 0.588 CB 1.573 18 residues pruned to eliminate duplicates Z: 13 18.593 2.057 0.405 0.895 1.000 0.917 CB 1.331 14 residues pruned to eliminate duplicates Z: 11 16.682 1.959 0.599 0.772 1.000 0.500 CA 1.324 11 residues pruned to eliminate duplicates Z: 7 3.600 1.583 0.587 0.283 0.667 0.333 CB 1.120 Z: 16 24.810 1.947 0.454 0.914 1.000 0.867 CB 1.600 16 residues pruned to eliminate duplicates Z: 10 8.794 1.721 0.770 0.680 0.778 0.556 CB 1.049 9 residues pruned to eliminate duplicates Z: 16 22.535 1.920 0.461 0.877 1.000 0.800 CB 1.506 16 residues pruned to eliminate duplicates Z: 8 15.068 2.120 0.315 0.783 1.000 0.857 CB 1.593 9 residues pruned to eliminate duplicates Z: 18 17.026 1.980 0.440 0.474 0.882 0.529 CB 1.685 18 residues pruned to eliminate duplicates Z: 16 21.463 2.184 0.396 0.836 0.933 0.600 CB 1.457 16 residues pruned to eliminate duplicates Z: 13 27.309 2.121 0.969 0.916 1.000 0.917 CA 1.333 13 residues pruned to eliminate duplicates Z: 16 28.464 2.108 0.813 0.936 1.000 0.533 CB 1.339 16 residues pruned to eliminate duplicates Z: 16 22.408 2.122 0.611 0.904 0.933 0.467 CB 1.291 16 residues pruned to eliminate duplicates Z: 16 29.020 2.119 0.855 0.905 1.000 0.733 CB 1.356 16 residues pruned to eliminate duplicates Z: 13 21.787 2.004 0.707 0.859 1.000 0.750 CB 1.353 13 residues pruned to eliminate duplicates Z: 13 16.208 1.899 0.690 0.911 0.917 0.583 CB 1.127 6 residues pruned to eliminate duplicates Z: 26 18.334 2.037 0.523 0.450 0.840 0.560 CA 1.482 26 residues pruned to eliminate duplicates Z: 9 14.366 2.064 0.193 0.847 1.000 0.875 CB 1.532 9 residues pruned to eliminate duplicates Z: 13 22.618 2.015 0.659 0.863 1.000 0.750 CA 1.433 13 residues pruned to eliminate duplicates Z: 11 5.562 1.593 0.416 0.390 0.800 0.300 O 1.094 8 residues pruned to eliminate duplicates Z: 11 10.875 2.026 0.256 0.534 0.900 0.700 CB 1.451 11 residues pruned to eliminate duplicates Z: 16 12.272 2.019 0.299 0.473 0.800 0.667 CB 1.552 16 residues pruned to eliminate duplicates Z: 15 19.379 1.836 0.678 0.873 0.857 0.500 N 1.429 15 residues pruned to eliminate duplicates Z: 28 16.798 1.978 0.306 0.527 0.889 0.667 CB 1.371 28 residues pruned to eliminate duplicates Z: 7 8.680 1.768 0.489 0.892 1.000 1.000 CB 0.967 Z: 12 7.307 1.596 0.383 0.369 0.909 0.455 O 1.264 Z: 8 7.696 1.895 0.456 0.499 1.000 0.571 CB 1.056 8 residues pruned to eliminate duplicates Z: 25 21.776 2.072 0.557 0.510 0.875 0.667 CB 1.559 24 residues pruned to eliminate duplicates Z: 13 15.013 1.942 0.426 0.877 0.917 0.667 CB 1.239 13 residues pruned to eliminate duplicates Z: 19 12.971 1.935 0.380 0.498 0.944 0.667 CB 1.215 12 residues pruned to eliminate duplicates Z: 19 17.335 1.989 0.343 0.530 1.000 0.778 CB 1.486 19 residues pruned to eliminate duplicates Z: 17 20.610 2.057 0.490 0.817 0.938 0.625 CB 1.361 17 residues pruned to eliminate duplicates Z: 9 9.067 1.907 0.424 0.773 0.750 0.750 CB 1.236 9 residues pruned to eliminate duplicates Z: 13 10.356 1.807 0.880 0.461 0.667 0.333 CB 1.374 7 residues pruned to eliminate duplicates Z: 13 23.718 1.937 0.952 0.758 1.000 0.667 CA 1.439 13 residues pruned to eliminate duplicates Z: 13 21.821 2.021 0.579 0.813 1.000 0.667 CB 1.503 13 residues pruned to eliminate duplicates Z: 10 21.184 2.324 0.326 0.904 1.000 0.778 CA 1.632 10 residues pruned to eliminate duplicates Z: 21 27.940 2.146 0.797 0.680 0.800 0.650 CB 1.716 20 residues pruned to eliminate duplicates Z: 12 14.917 1.919 0.743 0.717 0.909 0.818 CA 1.215 11 residues pruned to eliminate duplicates Z: 6 5.216 1.786 0.430 0.640 0.800 0.600 CB 1.002 6 residues pruned to eliminate duplicates Z: 10 2.799 1.649 0.172 0.416 0.778 0.556 CB 0.677 Z: 10 15.214 1.936 0.570 0.901 0.889 0.667 CA 1.340 10 residues pruned to eliminate duplicates Z: 15 20.870 2.055 0.589 0.838 1.000 0.786 CB 1.277 15 residues pruned to eliminate duplicates Z: 17 26.061 1.921 0.830 0.880 0.938 0.625 CB 1.433 17 residues pruned to eliminate duplicates Z: 16 16.790 2.072 0.437 0.625 0.867 0.733 CB 1.493 16 residues pruned to eliminate duplicates Z: 7 9.205 1.719 0.982 0.569 0.833 0.667 CA 1.239 8 residues pruned to eliminate duplicates Z: 12 5.930 1.720 0.459 0.421 0.727 0.545 CB 1.064 Z: 11 5.330 1.568 0.395 0.276 0.900 0.200 CB 1.104 Z: 6 6.030 1.430 0.573 0.628 1.000 0.400 CA 1.063 Z: 12 22.624 2.213 0.498 0.856 0.909 0.727 CA 1.669 14 residues pruned to eliminate duplicates Z: 26 16.045 1.849 0.435 0.579 0.840 0.640 CB 1.334 18 residues pruned to eliminate duplicates Z: 31 20.721 2.048 0.380 0.477 0.867 0.700 CB 1.580 31 residues pruned to eliminate duplicates Z: 12 16.460 2.003 0.516 0.850 1.000 0.909 CB 1.210 12 residues pruned to eliminate duplicates Z: 16 23.634 2.124 0.544 0.897 1.000 0.867 CB 1.332 16 residues pruned to eliminate duplicates Z: 17 17.740 1.859 0.439 0.886 1.000 0.875 CB 1.196 17 residues pruned to eliminate duplicates Z: 15 21.801 2.026 0.498 0.880 1.000 0.929 CA 1.391 16 residues pruned to eliminate duplicates Z: 8 2.406 1.685 0.342 0.339 0.571 0.571 CB 0.839 Z: 8 5.793 1.717 0.266 0.498 0.857 0.571 CA 1.176 8 residues pruned to eliminate duplicates Z: 15 17.763 2.020 0.425 0.869 1.000 0.714 CB 1.204 15 residues pruned to eliminate duplicates Z: 17 19.767 2.019 0.395 0.887 0.938 0.812 CB 1.350 17 residues pruned to eliminate duplicates Z: 16 23.447 1.962 0.658 0.882 1.000 0.667 CB 1.346 15 residues pruned to eliminate duplicates Z: 14 15.176 1.806 0.407 0.908 1.000 0.923 CB 1.176 14 residues pruned to eliminate duplicates Z: 17 22.961 2.218 0.267 0.813 1.000 0.812 CA 1.554 19 residues pruned to eliminate duplicates Z: 6 4.689 1.620 0.490 0.543 1.000 0.800 CB 0.833 6 residues pruned to eliminate duplicates Z: 10 16.178 2.024 0.582 0.896 1.000 0.889 CA 1.206 10 residues pruned to eliminate duplicates Z: 10 13.491 1.921 0.716 0.826 0.889 0.889 CB 1.158 10 residues pruned to eliminate duplicates Z: 7 6.323 1.798 0.274 0.616 0.833 0.667 CB 1.211 Z: 13 4.989 1.579 0.456 0.304 0.833 0.250 CB 0.935 10 residues pruned to eliminate duplicates Z: 10 17.291 1.954 0.564 0.772 1.000 0.889 CA 1.483 10 residues pruned to eliminate duplicates Z: 9 13.893 2.145 0.553 0.871 0.875 0.750 CA 1.229 9 residues pruned to eliminate duplicates Z: 6 2.327 1.525 -0.084 0.509 0.800 0.600 CA 0.923 6 residues pruned to eliminate duplicates Z: 9 20.193 2.161 0.638 0.927 1.000 1.000 CA 1.414 9 residues pruned to eliminate duplicates Z: 9 8.989 1.937 0.179 0.626 1.000 0.625 CB 1.236 Z: 7 2.502 1.755 0.384 0.409 0.833 0.500 CB 0.555 7 residues pruned to eliminate duplicates Z: 16 15.490 1.976 0.358 0.855 0.933 0.800 CB 1.179 16 residues pruned to eliminate duplicates Z: 6 7.420 1.908 0.426 0.728 1.000 0.800 CA 0.993 6 residues pruned to eliminate duplicates Z: 11 18.424 1.974 0.797 0.873 1.000 0.700 CB 1.196 10 residues pruned to eliminate duplicates Z: 15 10.048 1.716 0.463 0.475 0.857 0.714 CB 1.280 15 residues pruned to eliminate duplicates Z: 7 9.364 1.731 0.499 0.830 0.833 0.333 CB 1.329 7 residues pruned to eliminate duplicates Z: 9 7.892 1.587 0.885 0.663 1.000 0.625 CB 0.802 8 residues pruned to eliminate duplicates Z: 12 21.203 2.094 0.530 0.890 1.000 0.909 CA 1.435 12 residues pruned to eliminate duplicates Z: 15 18.350 1.968 0.599 0.840 1.000 0.429 CB 1.163 15 residues pruned to eliminate duplicates Z: 30 21.288 2.015 0.493 0.481 0.897 0.586 CB 1.494 29 residues pruned to eliminate duplicates Z: 15 7.287 1.685 0.143 0.428 0.786 0.357 N 1.387 15 residues pruned to eliminate duplicates Z: 10 15.174 1.841 0.499 0.815 1.000 0.889 CA 1.393 18 residues pruned to eliminate duplicates Z: 6 2.321 1.618 0.260 0.443 0.800 0.600 CB 0.675 Z: 20 15.840 2.047 0.435 0.403 0.895 0.579 CA 1.531 17 residues pruned to eliminate duplicates Z: 7 2.412 1.277 0.459 0.248 0.833 0.333 O 0.848 Z: 17 21.376 1.990 0.467 0.909 0.938 0.875 CB 1.386 16 residues pruned to eliminate duplicates Z: 10 7.635 1.484 0.642 0.558 0.889 0.778 CB 1.111 8 residues pruned to eliminate duplicates Z: 16 23.844 1.924 0.525 0.886 1.000 0.400 CB 1.514 16 residues pruned to eliminate duplicates Z: 10 8.032 1.516 0.310 0.654 0.889 0.667 N 1.313 10 residues pruned to eliminate duplicates Z: 19 20.903 2.095 0.346 0.700 0.944 0.889 CB 1.542 19 residues pruned to eliminate duplicates Z: 6 3.794 1.654 0.235 0.449 0.800 0.600 CA 1.095 Z: 6 6.396 1.772 0.399 0.471 1.000 0.800 CB 1.188 Z: 20 20.109 2.001 0.478 0.648 0.895 0.579 CB 1.518 20 residues pruned to eliminate duplicates Z: 8 7.324 1.795 0.259 0.566 0.857 0.714 CB 1.341 Z: 9 17.825 2.101 0.482 0.665 1.000 0.875 CA 1.737 9 residues pruned to eliminate duplicates Z: 16 28.747 1.976 0.680 0.913 1.000 0.867 CA 1.582 17 residues pruned to eliminate duplicates Z: 7 12.875 1.965 0.625 0.803 1.000 0.833 CB 1.263 7 residues pruned to eliminate duplicates Z: 9 17.905 2.120 0.259 0.785 1.000 0.875 CB 1.845 9 residues pruned to eliminate duplicates Z: 13 19.126 1.988 0.778 0.810 0.917 0.583 CB 1.300 13 residues pruned to eliminate duplicates Z: 16 21.431 2.087 0.608 0.907 1.000 0.933 CB 1.172 17 residues pruned to eliminate duplicates 6 1.328 1.370 -0.097 0.579 0.800 0.600 CB 0.556 ? Z: 8 11.411 1.983 0.543 0.851 0.857 0.857 CA 1.218 8 residues pruned to eliminate duplicates Z: 15 17.167 1.986 0.280 0.836 1.000 0.929 CA 1.351 15 residues pruned to eliminate duplicates Z: 6 3.769 1.157 0.863 0.432 1.000 0.400 O 0.839 Z: 6 3.039 1.607 0.617 0.477 0.600 0.600 CB 0.893 Z: 12 25.382 2.253 0.729 0.920 0.909 0.818 CB 1.521 12 residues pruned to eliminate duplicates Z: 7 4.237 1.619 0.279 0.371 0.833 0.667 CB 1.151 4 residues pruned to eliminate duplicates Z: 10 12.804 1.803 0.330 0.755 1.000 0.667 CB 1.417 10 residues pruned to eliminate duplicates Z: 7 5.966 1.886 0.497 0.515 0.667 0.500 CB 1.275 Z: 15 16.514 1.977 0.321 0.875 1.000 0.786 CA 1.229 15 residues pruned to eliminate duplicates Z: 6 6.888 1.697 0.187 0.657 1.000 0.600 CB 1.322 Z: 10 8.652 1.859 0.237 0.538 0.889 0.667 N 1.359 11 residues pruned to eliminate duplicates Z: 7 3.426 1.398 0.665 0.247 0.833 0.333 N 0.965 Z: 6 2.518 1.449 0.698 0.299 0.600 0.600 CA 0.954 Z: 7 11.146 2.163 0.249 0.877 1.000 0.833 CB 1.223 7 residues pruned to eliminate duplicates Z: 16 18.421 1.963 0.576 0.817 0.933 0.667 CB 1.251 16 residues pruned to eliminate duplicates Z: 10 2.976 1.523 0.499 0.306 0.778 0.333 CB 0.693 Z: 12 5.049 1.640 0.392 0.371 0.636 0.364 CA 1.203 12 residues pruned to eliminate duplicates Z: 7 2.945 1.302 0.411 0.560 0.833 0.500 N 0.741 Z: 9 14.241 2.162 0.449 0.872 1.000 0.875 CA 1.171 9 residues pruned to eliminate duplicates Z: 7 8.421 1.742 0.650 0.646 0.833 0.667 CB 1.252 7 residues pruned to eliminate duplicates Z: 6 4.373 1.524 0.481 0.687 0.800 0.600 O 0.913 Z: 21 19.743 1.901 0.517 0.600 1.000 0.750 CA 1.392 16 residues pruned to eliminate duplicates Z: 7 9.909 1.796 0.229 0.846 1.000 1.000 CA 1.362 7 residues pruned to eliminate duplicates Z: 7 4.083 1.507 0.014 0.752 0.833 0.500 CB 1.046 7 residues pruned to eliminate duplicates Z: 12 28.255 2.363 0.836 0.836 0.909 0.727 CB 1.617 12 residues pruned to eliminate duplicates Z: 6 2.417 1.434 0.069 0.353 1.000 0.400 CB 0.826 Z: 7 3.396 1.649 0.300 0.298 0.667 0.667 CB 1.215 6 residues pruned to eliminate duplicates Z: 15 13.185 1.997 0.447 0.576 0.786 0.571 CB 1.443 15 residues pruned to eliminate duplicates Z: 10 10.505 1.771 0.249 0.673 1.000 0.778 CB 1.348 10 residues pruned to eliminate duplicates Z: 6 14.926 1.835 1.033 0.781 1.000 1.000 CA 1.397 6 residues pruned to eliminate duplicates Z: 10 6.207 1.518 0.294 0.645 1.000 0.667 CB 0.920 9 residues pruned to eliminate duplicates Z: 6 5.679 1.679 0.422 0.608 0.800 0.600 CB 1.200 Z: 8 12.543 2.161 0.792 0.864 0.714 0.571 CB 1.256 8 residues pruned to eliminate duplicates Z: 13 15.827 1.937 0.774 0.798 1.000 0.250 CB 1.024 13 residues pruned to eliminate duplicates Z: 9 15.580 2.249 0.362 0.635 0.875 0.750 CA 1.811 9 residues pruned to eliminate duplicates Z: 9 17.090 1.932 0.617 0.818 1.000 0.750 CB 1.467 9 residues pruned to eliminate duplicates Z: 6 2.694 1.430 0.158 0.422 0.800 0.400 CB 0.987 6 residues pruned to eliminate duplicates Z: 8 3.267 1.529 0.528 0.288 0.714 0.429 CB 0.939 Z: 8 6.710 1.741 0.344 0.697 0.857 0.857 CB 1.057 Z: 9 12.256 2.208 0.574 0.533 0.750 0.625 CA 1.610 9 residues pruned to eliminate duplicates Z: 9 6.925 1.871 0.316 0.539 1.000 0.500 CB 0.958 9 residues pruned to eliminate duplicates Z: 9 4.244 1.448 0.198 0.384 0.750 0.500 C 1.305 8 residues pruned to eliminate duplicates Z: 28 21.627 2.034 0.376 0.577 0.926 0.593 CB 1.491 28 residues pruned to eliminate duplicates Z: 8 8.548 1.837 0.643 0.669 0.857 0.714 CB 1.068 Z: 8 16.223 1.949 0.728 0.772 1.000 0.714 CB 1.432 8 residues pruned to eliminate duplicates Z: 15 16.364 2.033 0.352 0.837 1.000 0.786 CB 1.190 15 residues pruned to eliminate duplicates 8 1.286 1.458 -0.119 0.205 0.714 0.429 CB 0.752 ? Z: 8 6.205 1.675 0.303 0.638 0.714 0.571 N 1.322 10 residues pruned to eliminate duplicates Z: 7 3.570 1.634 0.059 0.599 0.833 0.833 CB 0.920 Z: 6 3.078 1.426 1.482 0.834 1.000 1.000 CB 0.292 Z: 9 20.190 2.036 0.737 0.714 1.000 0.750 CA 1.662 9 residues pruned to eliminate duplicates Z: 20 32.338 2.161 0.760 0.732 0.947 0.789 CB 1.672 20 residues pruned to eliminate duplicates Z: 10 7.691 1.686 0.371 0.365 1.000 0.556 CB 1.283 9 residues pruned to eliminate duplicates Z: 9 4.530 1.534 0.268 0.444 0.875 0.625 N 0.997 6 1.836 1.232 0.026 0.524 0.800 0.400 CB 0.793 ? Z: 12 12.236 1.752 0.799 0.495 0.818 0.545 CB 1.438 12 residues pruned to eliminate duplicates Z: 16 24.478 1.943 0.488 0.910 1.000 0.800 CA 1.550 16 residues pruned to eliminate duplicates Z: 17 17.702 2.056 0.851 0.548 0.750 0.562 CB 1.479 17 residues pruned to eliminate duplicates Z: 8 4.339 1.506 0.443 0.372 0.714 0.429 C 1.212 8 residues pruned to eliminate duplicates Z: 13 9.220 1.856 0.332 0.643 1.000 0.750 CA 0.941 13 residues pruned to eliminate duplicates Z: 9 5.119 1.825 0.219 0.268 0.750 0.625 CA 1.413 9 residues pruned to eliminate duplicates Z: 8 6.840 1.563 0.582 0.433 1.000 0.857 CB 1.120 Z: 20 13.363 1.795 0.349 0.699 0.895 0.842 CB 1.181 20 residues pruned to eliminate duplicates Z: 10 4.648 1.930 0.310 0.481 0.889 0.444 CB 0.702 10 residues pruned to eliminate duplicates Z: 8 6.943 1.708 0.606 0.502 0.857 0.571 CA 1.114 Z: 10 3.685 1.612 0.316 0.131 0.889 0.333 CB 1.031 3 residues pruned to eliminate duplicates Z: 14 8.970 1.592 0.481 0.577 0.923 0.769 CB 1.062 Z: 11 3.902 1.469 0.222 0.425 1.000 0.500 CB 0.744 11 residues pruned to eliminate duplicates Z: 7 4.331 1.514 0.305 0.528 0.833 0.667 CB 1.045 7 residues pruned to eliminate duplicates Z: 21 26.008 2.150 0.805 0.706 0.850 0.650 CB 1.462 21 residues pruned to eliminate duplicates Z: 12 15.514 1.990 0.708 0.663 0.818 0.455 CB 1.446 12 residues pruned to eliminate duplicates Z: 10 4.785 1.458 0.176 0.540 1.000 0.556 CB 0.895 Z: 9 3.626 1.404 0.300 0.403 0.750 0.250 CB 1.038 Z: 13 15.714 1.916 0.627 0.801 0.917 0.667 CA 1.220 13 residues pruned to eliminate duplicates Z: 8 5.588 1.885 0.004 0.572 0.857 0.857 CB 1.215 Z: 11 3.967 1.465 0.483 0.275 0.700 0.400 CB 1.064 11 residues pruned to eliminate duplicates Z: 17 9.759 1.741 0.286 0.643 0.812 0.688 CA 1.174 17 residues pruned to eliminate duplicates Z: 9 4.181 1.213 0.739 0.423 0.875 0.500 CB 0.868 Z: 6 2.761 1.280 0.014 0.417 1.000 0.400 CB 1.038 Z: 10 4.817 1.584 0.179 0.377 0.778 0.667 O 1.261 Z: 18 15.064 1.840 0.609 0.709 0.941 0.471 CB 1.085 18 residues pruned to eliminate duplicates Z: 7 2.162 1.759 -0.268 0.331 0.833 0.667 CB 0.990 Z: 11 12.561 2.068 0.397 0.748 1.000 0.800 CA 1.102 11 residues pruned to eliminate duplicates Z: 6 2.709 1.381 0.250 0.293 0.800 0.400 CB 1.106 Using tripeptides from previous cycle as seeds Z: 6 5.654 1.423 0.638 0.431 1.000 0.600 CB 1.165 6 residues pruned to eliminate duplicates Z: 8 7.982 1.951 0.357 0.487 0.857 0.714 CB 1.347 8 residues pruned to eliminate duplicates Z: 6 7.717 1.648 0.836 0.430 1.000 0.600 N 1.226 6 residues pruned to eliminate duplicates Z: 12 17.515 2.115 0.478 0.546 0.909 0.636 N 1.776 12 residues pruned to eliminate duplicates Z: 16 15.788 1.937 0.598 0.478 0.867 0.533 N 1.554 16 residues pruned to eliminate duplicates Z: 12 15.889 2.003 0.491 0.515 1.000 0.909 CA 1.581 12 residues pruned to eliminate duplicates Z: 9 20.804 2.269 0.453 0.699 1.000 0.750 CA 1.861 9 residues pruned to eliminate duplicates Z: 7 5.633 1.866 0.076 0.770 0.833 0.333 CB 1.082 7 residues pruned to eliminate duplicates Z: 8 7.570 1.878 0.277 0.721 0.857 0.571 CB 1.140 7 residues pruned to eliminate duplicates Z: 8 11.528 1.745 0.662 0.807 1.000 0.571 CB 1.149 8 residues pruned to eliminate duplicates Z: 8 12.162 1.715 0.830 0.814 1.000 1.000 CB 1.115 8 residues pruned to eliminate duplicates Z: 8 12.092 1.724 0.638 0.829 1.000 0.857 CB 1.217 8 residues pruned to eliminate duplicates Z: 19 13.434 1.787 0.398 0.541 0.944 0.444 CB 1.289 22 residues pruned to eliminate duplicates Z: 6 2.411 1.126 0.396 0.440 1.000 0.600 O 0.729 6 residues pruned to eliminate duplicates Z: 11 7.918 1.660 0.248 0.504 1.000 0.600 CB 1.204 11 residues pruned to eliminate duplicates Z: 8 12.301 1.908 0.645 0.745 0.857 0.714 CB 1.389 8 residues pruned to eliminate duplicates Z: 9 10.538 1.782 0.263 0.720 1.000 0.750 CB 1.356 9 residues pruned to eliminate duplicates Z: 7 13.061 1.932 0.589 0.809 1.000 1.000 CB 1.327 7 residues pruned to eliminate duplicates Z: 8 11.576 1.897 0.313 0.771 1.000 0.857 CB 1.383 8 residues pruned to eliminate duplicates Z: 18 16.518 1.894 0.382 0.590 1.000 0.706 CB 1.404 22 residues pruned to eliminate duplicates Z: 6 5.509 1.731 0.375 0.256 1.000 0.600 CB 1.369 6 residues pruned to eliminate duplicates Z: 12 8.087 1.833 0.323 0.417 1.000 0.545 CB 1.097 12 residues pruned to eliminate duplicates Z: 7 4.776 1.699 0.665 0.514 0.833 0.667 N 0.816 8 residues pruned to eliminate duplicates 6 1.919 1.690 -0.002 0.319 0.600 0.400 CA 1.036 ? Z: 6 5.183 1.496 0.611 0.441 1.000 0.400 N 1.022 6 residues pruned to eliminate duplicates Z: 8 14.127 2.012 0.571 0.637 0.857 0.571 CB 1.733 8 residues pruned to eliminate duplicates Z: 6 5.481 1.507 0.641 0.393 1.000 0.800 CB 1.110 6 residues pruned to eliminate duplicates Z: 14 14.112 2.000 0.259 0.588 1.000 0.692 CB 1.429 22 residues pruned to eliminate duplicates Z: 7 14.851 2.061 0.599 0.700 1.000 0.500 CB 1.533 7 residues pruned to eliminate duplicates Z: 9 10.913 1.938 0.362 0.733 1.000 0.375 CB 1.186 9 residues pruned to eliminate duplicates Z: 9 11.220 1.980 0.551 0.790 0.875 0.750 CB 1.145 9 residues pruned to eliminate duplicates Z: 10 11.138 1.921 0.563 0.578 0.889 0.778 CB 1.291 10 residues pruned to eliminate duplicates Z: 9 10.512 1.923 0.388 0.649 1.000 0.750 CB 1.211 9 residues pruned to eliminate duplicates Z: 12 16.276 1.984 0.385 0.814 1.000 0.818 CB 1.359 12 residues pruned to eliminate duplicates Z: 13 17.174 1.972 0.671 0.783 0.917 0.667 CB 1.279 13 residues pruned to eliminate duplicates Z: 13 15.051 1.911 0.538 0.839 0.917 0.583 CB 1.204 13 residues pruned to eliminate duplicates Z: 14 20.571 1.863 0.775 0.897 1.000 0.846 CB 1.236 13 residues pruned to eliminate duplicates Z: 12 15.927 1.992 0.609 0.869 1.000 0.545 CB 1.094 13 residues pruned to eliminate duplicates Z: 6 4.214 1.634 1.018 0.202 0.800 0.600 CA 1.018 6 residues pruned to eliminate duplicates Z: 7 11.540 2.128 0.675 0.521 0.833 0.667 CA 1.554 7 residues pruned to eliminate duplicates Z: 8 11.594 1.954 0.732 0.502 0.857 0.429 N 1.507 15 residues pruned to eliminate duplicates Z: 12 24.010 2.319 0.604 0.740 1.000 0.636 CA 1.570 12 residues pruned to eliminate duplicates Z: 16 22.483 2.275 0.644 0.590 0.867 0.600 CA 1.642 16 residues pruned to eliminate duplicates Z: 13 26.175 2.197 0.589 0.902 1.000 0.583 CA 1.544 13 residues pruned to eliminate duplicates Z: 16 24.675 2.283 0.700 0.605 0.867 0.667 CA 1.714 16 residues pruned to eliminate duplicates Z: 18 28.035 2.208 0.649 0.724 0.941 0.706 CA 1.621 17 residues pruned to eliminate duplicates Z: 13 20.734 2.064 0.592 0.821 0.917 0.667 CA 1.504 13 residues pruned to eliminate duplicates Z: 19 31.025 2.158 0.855 0.719 0.889 0.667 CB 1.686 19 residues pruned to eliminate duplicates Z: 12 35.893 2.346 1.178 0.926 0.909 0.727 CB 1.633 12 residues pruned to eliminate duplicates Z: 12 29.720 2.321 0.968 0.898 0.909 0.818 CB 1.543 12 residues pruned to eliminate duplicates Z: 17 40.200 2.247 1.001 0.805 1.000 0.562 CA 1.712 18 residues pruned to eliminate duplicates Z: 13 27.789 2.233 0.966 0.857 0.917 0.833 CB 1.469 13 residues pruned to eliminate duplicates Z: 19 28.788 2.148 0.885 0.690 0.889 0.611 CA 1.585 19 residues pruned to eliminate duplicates Z: 15 9.320 1.729 0.429 0.481 0.857 0.357 CB 1.199 7 residues pruned to eliminate duplicates Z: 6 5.396 1.677 0.101 0.568 1.000 0.600 O 1.224 6 residues pruned to eliminate duplicates Z: 20 21.719 1.965 0.363 0.760 1.000 0.895 CB 1.476 20 residues pruned to eliminate duplicates Z: 21 23.488 1.927 0.629 0.735 0.950 0.850 CA 1.425 21 residues pruned to eliminate duplicates Z: 22 23.664 1.942 0.597 0.735 0.952 0.714 CB 1.416 22 residues pruned to eliminate duplicates Z: 20 26.030 1.993 0.623 0.769 1.000 0.789 CB 1.455 20 residues pruned to eliminate duplicates Z: 19 27.427 1.992 0.831 0.735 0.944 0.667 CA 1.520 19 residues pruned to eliminate duplicates Z: 18 29.088 2.037 0.903 0.744 0.941 0.706 CB 1.554 18 residues pruned to eliminate duplicates Z: 16 25.276 1.941 0.555 0.914 1.000 0.733 CB 1.528 16 residues pruned to eliminate duplicates Z: 22 27.043 1.928 0.711 0.741 1.000 0.762 CA 1.442 22 residues pruned to eliminate duplicates Z: 21 29.581 1.950 0.836 0.802 1.000 0.650 CB 1.419 21 residues pruned to eliminate duplicates Z: 16 29.461 1.966 0.667 0.921 1.000 0.733 N 1.634 16 residues pruned to eliminate duplicates Z: 20 23.137 1.906 0.782 0.740 0.947 0.789 CB 1.330 20 residues pruned to eliminate duplicates Z: 22 26.955 1.903 0.893 0.749 0.905 0.667 CB 1.444 22 residues pruned to eliminate duplicates Z: 16 27.664 1.928 0.794 0.896 0.933 0.533 CB 1.584 16 residues pruned to eliminate duplicates Z: 21 30.557 1.941 0.855 0.792 1.000 0.500 CB 1.469 21 residues pruned to eliminate duplicates Z: 18 27.397 2.011 0.921 0.745 1.000 0.471 CB 1.383 18 residues pruned to eliminate duplicates Z: 21 25.709 1.919 0.771 0.716 0.950 0.450 CA 1.465 21 residues pruned to eliminate duplicates Z: 21 29.505 1.976 0.733 0.755 1.000 0.600 CB 1.535 21 residues pruned to eliminate duplicates Z: 18 32.703 2.068 1.000 0.757 1.000 0.765 CB 1.526 18 residues pruned to eliminate duplicates Z: 9 7.340 1.661 0.553 0.420 0.875 0.500 N 1.249 9 residues pruned to eliminate duplicates Z: 18 17.361 2.009 0.537 0.707 0.882 0.647 CB 1.281 18 residues pruned to eliminate duplicates Z: 20 17.454 1.973 0.488 0.653 0.947 0.632 CB 1.249 20 residues pruned to eliminate duplicates Z: 27 19.902 1.914 0.440 0.613 0.923 0.577 CB 1.378 24 residues pruned to eliminate duplicates Z: 16 21.052 1.962 0.562 0.877 0.933 0.733 CA 1.380 16 residues pruned to eliminate duplicates Z: 21 17.707 1.943 0.592 0.725 0.950 0.800 CB 1.100 21 residues pruned to eliminate duplicates Z: 22 18.674 1.860 0.585 0.689 0.952 0.762 CB 1.221 20 residues pruned to eliminate duplicates Z: 16 20.359 2.032 0.616 0.856 1.000 0.667 CB 1.180 17 residues pruned to eliminate duplicates Z: 11 12.472 1.981 0.688 0.699 0.900 0.500 CB 1.093 11 residues pruned to eliminate duplicates Z: 21 15.537 1.914 0.607 0.653 0.900 0.550 CB 1.089 21 residues pruned to eliminate duplicates Z: 17 13.727 1.953 0.490 0.557 0.812 0.688 CB 1.374 17 residues pruned to eliminate duplicates Z: 21 17.869 1.893 0.658 0.693 0.900 0.550 CB 1.185 20 residues pruned to eliminate duplicates Z: 14 22.039 2.103 0.772 0.856 1.000 0.462 CB 1.209 14 residues pruned to eliminate duplicates Z: 28 19.617 1.867 0.509 0.620 0.926 0.556 CB 1.292 28 residues pruned to eliminate duplicates Z: 22 19.265 1.879 0.621 0.747 0.952 0.714 CB 1.163 21 residues pruned to eliminate duplicates Z: 12 16.052 2.112 0.904 0.585 0.818 0.545 CA 1.356 12 residues pruned to eliminate duplicates Z: 20 17.656 1.953 0.482 0.711 0.947 0.684 CB 1.219 21 residues pruned to eliminate duplicates Z: 9 14.049 2.026 0.347 0.885 1.000 0.625 CB 1.315 9 residues pruned to eliminate duplicates Z: 13 17.108 2.070 0.608 0.540 0.917 0.500 CA 1.556 13 residues pruned to eliminate duplicates Z: 9 24.330 2.169 0.885 0.919 1.000 0.875 CA 1.482 9 residues pruned to eliminate duplicates Z: 29 22.216 2.011 0.426 0.531 0.964 0.571 CB 1.472 30 residues pruned to eliminate duplicates Z: 8 18.106 2.243 0.838 0.764 1.000 0.571 CA 1.314 8 residues pruned to eliminate duplicates Z: 8 15.077 2.205 0.679 0.637 1.000 0.714 CA 1.354 8 residues pruned to eliminate duplicates Z: 14 15.337 2.006 0.604 0.442 1.000 0.538 CB 1.404 14 residues pruned to eliminate duplicates Z: 24 16.894 1.991 0.455 0.479 0.913 0.478 CA 1.360 24 residues pruned to eliminate duplicates Z: 20 15.120 2.065 0.332 0.406 0.947 0.526 CB 1.469 20 residues pruned to eliminate duplicates Z: 29 20.426 2.049 0.485 0.500 0.964 0.571 CB 1.316 29 residues pruned to eliminate duplicates Z: 12 9.849 1.987 0.406 0.465 0.727 0.364 CB 1.514 12 residues pruned to eliminate duplicates Z: 18 10.209 1.919 0.238 0.516 0.941 0.765 CB 1.090 18 residues pruned to eliminate duplicates Z: 19 13.028 2.019 0.197 0.471 0.944 0.556 CB 1.385 19 residues pruned to eliminate duplicates Z: 13 12.214 2.079 0.321 0.505 0.917 0.583 CB 1.393 13 residues pruned to eliminate duplicates Z: 19 16.315 2.038 0.372 0.505 1.000 0.722 CB 1.368 18 residues pruned to eliminate duplicates Z: 9 17.472 2.079 0.454 0.766 1.000 0.750 CA 1.613 9 residues pruned to eliminate duplicates Z: 20 17.903 1.971 0.356 0.541 1.000 0.474 CB 1.476 20 residues pruned to eliminate duplicates Z: 19 13.652 2.007 0.323 0.458 0.889 0.611 CB 1.424 19 residues pruned to eliminate duplicates Z: 18 16.020 2.052 0.363 0.519 1.000 0.706 CB 1.364 18 residues pruned to eliminate duplicates Z: 19 16.530 2.015 0.363 0.518 1.000 0.611 CB 1.393 19 residues pruned to eliminate duplicates Z: 29 19.112 2.000 0.350 0.478 0.964 0.571 CB 1.419 29 residues pruned to eliminate duplicates Z: 7 4.469 1.667 0.457 0.420 0.667 0.333 CA 1.225 7 residues pruned to eliminate duplicates Z: 16 15.460 2.201 0.208 0.528 0.933 0.600 CB 1.565 16 residues pruned to eliminate duplicates Z: 19 16.947 2.020 0.337 0.545 0.944 0.722 CB 1.499 19 residues pruned to eliminate duplicates Z: 20 16.981 2.078 0.311 0.554 0.842 0.737 CB 1.611 20 residues pruned to eliminate duplicates Z: 14 16.863 2.221 0.314 0.498 0.846 0.769 CB 1.897 14 residues pruned to eliminate duplicates Z: 25 18.749 1.914 0.506 0.541 0.833 0.667 CB 1.531 25 residues pruned to eliminate duplicates Z: 17 14.009 2.152 0.165 0.600 0.875 0.625 CB 1.451 17 residues pruned to eliminate duplicates Z: 17 22.629 2.206 0.322 0.631 1.000 0.750 CB 1.715 17 residues pruned to eliminate duplicates Z: 19 20.123 2.065 0.398 0.600 0.944 0.667 CB 1.582 19 residues pruned to eliminate duplicates Z: 27 16.902 1.872 0.414 0.495 0.846 0.462 CB 1.486 27 residues pruned to eliminate duplicates Z: 45 22.499 1.867 0.544 0.516 0.818 0.682 CB 1.416 38 residues pruned to eliminate duplicates Z: 10 18.240 1.940 0.497 0.818 1.000 0.778 CA 1.589 10 residues pruned to eliminate duplicates Z: 23 13.904 1.998 0.263 0.474 0.864 0.773 CB 1.397 23 residues pruned to eliminate duplicates Z: 23 14.731 1.968 0.311 0.388 0.955 0.773 CB 1.436 23 residues pruned to eliminate duplicates Z: 21 17.813 2.034 0.365 0.464 0.900 0.700 CA 1.652 21 residues pruned to eliminate duplicates Z: 30 12.143 1.883 0.356 0.323 0.759 0.552 CB 1.414 30 residues pruned to eliminate duplicates Z: 6 3.314 1.513 0.365 0.491 0.800 0.400 CA 0.905 6 residues pruned to eliminate duplicates Z: 23 11.352 1.798 0.385 0.385 0.818 0.500 CB 1.342 23 residues pruned to eliminate duplicates Z: 16 11.456 1.856 0.486 0.645 0.933 0.667 CA 1.004 16 residues pruned to eliminate duplicates Z: 35 21.585 1.917 0.476 0.484 0.912 0.618 CA 1.458 35 residues pruned to eliminate duplicates Z: 35 22.865 1.974 0.446 0.521 0.912 0.676 CA 1.476 35 residues pruned to eliminate duplicates Z: 10 17.073 2.141 0.655 0.838 1.000 0.667 CA 1.200 10 residues pruned to eliminate duplicates Z: 33 23.281 1.983 0.479 0.508 0.969 0.562 CB 1.436 33 residues pruned to eliminate duplicates Z: 11 14.624 1.970 0.641 0.804 1.000 0.600 CA 1.097 11 residues pruned to eliminate duplicates Z: 9 22.486 2.143 0.809 0.898 1.000 0.625 CA 1.468 11 residues pruned to eliminate duplicates Z: 10 21.013 2.134 0.854 0.889 1.000 0.667 CA 1.274 9 residues pruned to eliminate duplicates Z: 10 19.121 2.100 0.818 0.855 1.000 0.667 CA 1.232 10 residues pruned to eliminate duplicates Z: 16 12.833 1.822 0.668 0.655 0.867 0.600 CA 1.089 16 residues pruned to eliminate duplicates Z: 12 17.053 1.959 0.948 0.779 0.909 0.727 CA 1.159 12 residues pruned to eliminate duplicates Z: 25 26.016 2.102 0.766 0.683 0.875 0.417 CA 1.382 25 residues pruned to eliminate duplicates Z: 13 17.171 2.128 0.544 0.788 0.833 0.417 CB 1.406 13 residues pruned to eliminate duplicates Z: 19 15.376 1.949 0.670 0.567 0.889 0.278 CB 1.174 19 residues pruned to eliminate duplicates Z: 14 17.608 2.107 0.817 0.804 0.846 0.462 CB 1.156 14 residues pruned to eliminate duplicates Z: 20 17.808 2.119 0.657 0.677 0.842 0.474 CB 1.174 20 residues pruned to eliminate duplicates Z: 15 21.419 2.233 0.737 0.785 0.857 0.571 CB 1.340 15 residues pruned to eliminate duplicates Z: 26 16.590 1.903 0.834 0.625 0.840 0.480 CB 1.007 26 residues pruned to eliminate duplicates Z: 42 36.657 2.136 0.640 0.641 0.951 0.512 CB 1.506 41 residues pruned to eliminate duplicates Z: 14 25.945 2.236 0.850 0.883 0.846 0.385 CB 1.487 14 residues pruned to eliminate duplicates Z: 45 32.828 2.055 0.779 0.651 0.909 0.568 CB 1.294 51 residues pruned to eliminate duplicates Z: 26 24.027 2.023 0.883 0.666 0.880 0.520 CB 1.229 26 residues pruned to eliminate duplicates Z: 24 20.306 2.034 0.731 0.695 0.913 0.565 CB 1.102 24 residues pruned to eliminate duplicates Z: 46 34.362 2.059 0.660 0.614 0.933 0.622 CB 1.442 46 residues pruned to eliminate duplicates Z: 46 36.371 2.062 0.683 0.652 0.911 0.644 CB 1.489 46 residues pruned to eliminate duplicates Z: 41 37.007 2.152 0.756 0.672 0.875 0.675 CB 1.510 41 residues pruned to eliminate duplicates Z: 41 40.593 2.148 0.801 0.687 0.925 0.525 CB 1.511 41 residues pruned to eliminate duplicates Z: 24 22.210 2.020 0.588 0.580 0.870 0.696 CA 1.537 24 residues pruned to eliminate duplicates Z: 19 36.088 2.214 0.740 0.742 1.000 0.722 CA 1.778 19 residues pruned to eliminate duplicates Z: 20 25.612 2.157 0.561 0.701 0.895 0.737 CA 1.623 20 residues pruned to eliminate duplicates Z: 24 24.393 2.089 0.674 0.597 0.870 0.783 CB 1.525 24 residues pruned to eliminate duplicates Z: 23 27.090 2.063 0.691 0.637 0.909 0.682 CA 1.601 23 residues pruned to eliminate duplicates Z: 23 29.147 2.114 0.745 0.644 0.909 0.727 CB 1.619 23 residues pruned to eliminate duplicates Z: 24 25.848 2.066 0.632 0.632 0.870 0.739 CB 1.624 24 residues pruned to eliminate duplicates Z: 37 24.988 1.979 0.600 0.533 0.861 0.611 CB 1.478 44 residues pruned to eliminate duplicates Z: 12 24.372 2.214 0.530 0.872 1.000 0.636 CB 1.581 12 residues pruned to eliminate duplicates Z: 20 30.971 2.181 0.541 0.739 1.000 0.789 CA 1.707 20 residues pruned to eliminate duplicates Z: 23 26.597 2.068 0.715 0.622 0.909 0.682 CA 1.568 23 residues pruned to eliminate duplicates Z: 23 28.903 2.128 0.828 0.660 0.864 0.682 CB 1.581 23 residues pruned to eliminate duplicates Z: 47 24.402 1.976 0.574 0.481 0.826 0.543 CB 1.427 47 residues pruned to eliminate duplicates Z: 23 27.878 2.109 0.804 0.646 0.864 0.773 CB 1.577 23 residues pruned to eliminate duplicates Z: 24 27.286 2.071 0.785 0.607 0.870 0.652 CB 1.599 24 residues pruned to eliminate duplicates Z: 10 3.302 1.458 0.425 0.249 0.667 0.333 N 1.062 10 residues pruned to eliminate duplicates Z: 25 28.685 2.032 0.715 0.620 0.917 0.708 CA 1.636 25 residues pruned to eliminate duplicates Z: 23 28.480 2.074 0.678 0.658 0.955 0.773 CA 1.577 23 residues pruned to eliminate duplicates Z: 22 31.060 2.155 0.701 0.689 0.952 0.810 CA 1.633 22 residues pruned to eliminate duplicates Z: 19 14.289 2.040 0.625 0.368 0.778 0.444 CB 1.504 19 residues pruned to eliminate duplicates Z: 18 15.984 2.084 0.565 0.447 0.824 0.471 CB 1.524 18 residues pruned to eliminate duplicates Z: 33 21.224 2.046 0.479 0.487 0.844 0.594 CB 1.489 33 residues pruned to eliminate duplicates Z: 31 24.080 2.107 0.528 0.485 0.900 0.633 CB 1.540 32 residues pruned to eliminate duplicates Z: 8 3.465 1.902 0.001 0.278 0.571 0.571 N 1.546 10 residues pruned to eliminate duplicates Z: 11 15.522 2.266 0.365 0.747 0.900 0.600 CA 1.414 11 residues pruned to eliminate duplicates Z: 29 24.092 2.104 0.561 0.540 0.893 0.643 CA 1.493 29 residues pruned to eliminate duplicates Z: 26 24.977 2.138 0.477 0.592 0.920 0.680 CB 1.574 26 residues pruned to eliminate duplicates Z: 26 14.066 2.010 0.359 0.477 0.760 0.680 CA 1.387 26 residues pruned to eliminate duplicates Z: 34 23.820 1.959 0.566 0.533 0.879 0.697 CA 1.489 34 residues pruned to eliminate duplicates Z: 10 21.785 2.196 0.760 0.833 0.889 0.444 CA 1.585 10 residues pruned to eliminate duplicates Z: 28 23.727 2.085 0.684 0.522 0.852 0.519 CB 1.493 28 residues pruned to eliminate duplicates Z: 32 23.755 2.034 0.550 0.501 0.903 0.548 CB 1.497 32 residues pruned to eliminate duplicates Z: 34 23.930 2.035 0.676 0.456 0.848 0.515 CB 1.505 34 residues pruned to eliminate duplicates Z: 23 26.719 2.129 0.677 0.629 0.955 0.591 CA 1.481 24 residues pruned to eliminate duplicates Z: 27 26.212 2.121 0.677 0.573 0.885 0.654 CA 1.524 27 residues pruned to eliminate duplicates Z: 29 22.005 2.074 0.479 0.527 0.857 0.607 CA 1.541 29 residues pruned to eliminate duplicates Z: 32 21.559 2.042 0.645 0.473 0.871 0.516 CB 1.360 32 residues pruned to eliminate duplicates Z: 14 16.415 1.983 0.655 0.571 0.923 0.692 CA 1.403 14 residues pruned to eliminate duplicates Z: 29 22.851 2.136 0.324 0.539 0.929 0.607 CA 1.583 29 residues pruned to eliminate duplicates Z: 27 19.497 2.086 0.412 0.511 0.846 0.654 CA 1.517 27 residues pruned to eliminate duplicates Z: 29 23.631 2.109 0.505 0.525 0.857 0.679 CB 1.600 28 residues pruned to eliminate duplicates Z: 6 3.728 1.583 0.140 0.461 1.000 0.600 CB 0.961 6 residues pruned to eliminate duplicates Z: 32 21.134 2.078 0.505 0.479 0.839 0.516 CB 1.477 30 residues pruned to eliminate duplicates Z: 6 5.595 1.789 0.342 0.430 1.000 1.000 CA 1.120 6 residues pruned to eliminate duplicates Z: 28 25.962 2.116 0.586 0.552 0.926 0.667 CB 1.529 28 residues pruned to eliminate duplicates Z: 6 4.920 1.601 0.610 0.286 0.800 0.400 N 1.358 6 residues pruned to eliminate duplicates Z: 25 24.894 2.024 0.559 0.626 0.958 0.750 CB 1.492 25 residues pruned to eliminate duplicates Z: 18 14.170 1.855 0.387 0.577 0.941 0.765 CB 1.318 17 residues pruned to eliminate duplicates Z: 31 23.384 2.055 0.378 0.555 0.933 0.667 CB 1.532 31 residues pruned to eliminate duplicates 279 residues left after pruning, divided into chains as follows: A: 13 B: 6 C: 6 D: 8 E: 8 F: 18 G: 13 H: 15 I: 17 J: 11 K: 21 L: 28 M: 35 N: 56 O: 24 CC for partial structure against native data = 23.68 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.480, Connect. = 0.674 for dens.mod. cycle 1 = 0.300, Contrast = 0.545, Connect. = 0.697 for dens.mod. cycle 2 = 0.300, Contrast = 0.606, Connect. = 0.732 for dens.mod. cycle 3 = 0.300, Contrast = 0.598, Connect. = 0.734 for dens.mod. cycle 4 = 0.300, Contrast = 0.596, Connect. = 0.737 for dens.mod. cycle 5 = 0.300, Contrast = 0.594, Connect. = 0.740 for dens.mod. cycle 6 = 0.300, Contrast = 0.593, Connect. = 0.742 for dens.mod. cycle 7 = 0.300, Contrast = 0.590, Connect. = 0.744 for dens.mod. cycle 8 = 0.300, Contrast = 0.589, 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) 2480 peaks > 0.5 sigma used to seed fragment search Space for about 665 unique residues taking solvent into account 490 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 22.549 2.164 0.555 0.893 1.000 0.786 CB 1.286 B: 14 25.258 2.304 0.632 0.899 0.923 0.846 CB 1.442 15 residues pruned to eliminate duplicates C: 10 14.894 2.183 0.424 0.885 0.889 0.889 CA 1.298 D: 9 10.521 2.024 0.217 0.873 1.000 0.875 CA 1.099 E: 13 17.434 2.046 0.395 0.776 0.917 0.417 CB 1.508 F: 13 29.166 2.261 0.638 0.900 1.000 0.833 CA 1.623 G: 10 24.681 2.221 0.795 0.932 1.000 1.000 CA 1.442 10 residues pruned to eliminate duplicates H: 10 12.774 1.808 0.356 0.747 1.000 0.667 CB 1.394 I: 10 12.232 1.787 0.496 0.733 0.889 0.667 CA 1.392 10 residues pruned to eliminate duplicates J: 16 21.916 2.163 0.498 0.911 1.000 0.733 CB 1.237 15 residues pruned to eliminate duplicates K: 9 14.363 2.115 0.432 0.742 0.750 0.500 CB 1.800 9 residues pruned to eliminate duplicates L: 13 27.500 2.295 0.612 0.872 1.000 0.583 CB 1.565 13 residues pruned to eliminate duplicates M: 8 23.544 2.379 0.615 0.907 1.000 0.857 CA 1.646 9 residues pruned to eliminate duplicates N: 22 29.196 2.131 0.795 0.638 0.810 0.667 CA 1.808 15 residues pruned to eliminate duplicates O: 12 21.022 2.263 0.430 0.916 0.909 0.818 CA 1.521 12 residues pruned to eliminate duplicates P: 10 15.047 2.143 0.637 0.613 0.778 0.556 CA 1.651 Q: 14 20.415 2.194 0.319 0.866 1.000 0.769 CB 1.433 14 residues pruned to eliminate duplicates R: 13 15.938 1.942 0.368 0.830 0.917 0.833 CA 1.419 S: 7 10.966 2.000 0.417 0.607 1.000 0.833 CA 1.427 T: 13 28.637 2.198 0.715 0.907 1.000 0.833 CB 1.559 13 residues pruned to eliminate duplicates U: 9 12.523 1.966 0.563 0.734 0.875 0.500 CA 1.335 9 residues pruned to eliminate duplicates V: 12 30.194 2.292 0.871 0.921 0.909 0.818 CB 1.642 12 residues pruned to eliminate duplicates W: 13 16.448 1.895 0.403 0.754 1.000 0.750 CA 1.424 13 residues pruned to eliminate duplicates X: 11 14.243 2.113 0.493 0.564 0.800 0.700 CA 1.678 11 residues pruned to eliminate duplicates Y: 16 20.925 2.139 0.389 0.863 1.000 0.733 CB 1.335 16 residues pruned to eliminate duplicates Z: 12 26.571 2.279 0.457 0.912 1.000 0.818 CB 1.709 13 residues pruned to eliminate duplicates Z: 9 10.746 1.982 0.512 0.511 0.875 0.750 N 1.434 Z: 17 21.097 2.097 0.316 0.844 0.938 0.625 CB 1.518 17 residues pruned to eliminate duplicates Z: 10 22.483 2.129 1.002 0.748 1.000 0.556 CA 1.409 Z: 13 23.834 2.202 0.388 0.888 1.000 0.833 CB 1.623 13 residues pruned to eliminate duplicates Z: 25 22.669 2.063 0.656 0.600 0.833 0.542 CB 1.478 25 residues pruned to eliminate duplicates Z: 9 13.798 1.881 0.516 0.876 1.000 0.750 CA 1.243 8 residues pruned to eliminate duplicates Z: 9 13.177 1.812 0.576 0.764 0.875 0.625 CB 1.476 9 residues pruned to eliminate duplicates Z: 11 17.260 1.955 0.569 0.655 1.000 0.800 CB 1.540 10 residues pruned to eliminate duplicates Z: 10 15.867 1.890 0.881 0.832 1.000 0.778 CA 1.117 9 residues pruned to eliminate duplicates Z: 19 30.478 2.190 0.692 0.680 0.889 0.611 CA 1.848 19 residues pruned to eliminate duplicates Z: 14 18.517 2.037 0.524 0.551 0.923 0.692 CA 1.706 11 residues pruned to eliminate duplicates Z: 11 16.493 1.963 0.281 0.828 1.000 0.900 CB 1.563 Z: 12 28.879 2.274 0.734 0.903 1.000 0.455 CB 1.574 12 residues pruned to eliminate duplicates Z: 15 20.965 2.088 0.362 0.916 0.929 0.786 CB 1.499 15 residues pruned to eliminate duplicates Z: 10 23.662 2.238 0.781 0.911 1.000 0.667 CA 1.403 10 residues pruned to eliminate duplicates Z: 25 17.538 1.904 0.392 0.538 0.875 0.667 CB 1.486 11 residues pruned to eliminate duplicates Z: 16 29.125 1.976 0.675 0.903 1.000 0.667 N 1.619 Z: 8 15.087 2.280 0.226 0.860 1.000 0.714 CA 1.499 8 residues pruned to eliminate duplicates Z: 10 21.072 2.239 0.774 0.877 0.889 0.778 CA 1.445 9 residues pruned to eliminate duplicates Z: 21 22.152 2.105 0.489 0.654 0.800 0.600 CA 1.711 21 residues pruned to eliminate duplicates Z: 9 17.056 2.273 0.620 0.879 0.875 0.875 CA 1.358 9 residues pruned to eliminate duplicates Z: 16 20.552 1.957 0.199 0.896 1.000 0.867 CA 1.621 16 residues pruned to eliminate duplicates Z: 8 6.397 1.700 0.223 0.519 1.000 0.571 CB 1.141 Z: 11 16.230 2.139 0.371 0.840 0.800 0.700 CA 1.633 11 residues pruned to eliminate duplicates Z: 12 14.949 1.876 0.536 0.768 0.909 0.636 CA 1.356 12 residues pruned to eliminate duplicates Z: 12 15.286 2.169 0.276 0.805 0.818 0.545 CB 1.560 12 residues pruned to eliminate duplicates Z: 13 20.045 2.135 0.335 0.841 1.000 0.583 CA 1.514 12 residues pruned to eliminate duplicates Z: 14 18.503 2.010 0.415 0.884 1.000 0.769 CA 1.303 14 residues pruned to eliminate duplicates Z: 12 14.816 1.838 0.291 0.915 1.000 1.000 CB 1.332 12 residues pruned to eliminate duplicates Z: 9 15.400 2.251 0.557 0.834 0.875 0.625 CA 1.331 9 residues pruned to eliminate duplicates Z: 14 19.833 2.101 0.386 0.883 1.000 0.846 CB 1.366 14 residues pruned to eliminate duplicates Z: 9 14.997 2.001 0.376 0.815 1.000 0.750 CB 1.464 10 residues pruned to eliminate duplicates Z: 24 24.199 2.111 0.582 0.550 0.913 0.652 CB 1.577 24 residues pruned to eliminate duplicates Z: 16 18.486 1.989 0.738 0.788 0.933 0.733 CB 1.148 10 residues pruned to eliminate duplicates Z: 10 14.569 2.060 0.778 0.818 0.889 0.333 CA 1.132 10 residues pruned to eliminate duplicates Z: 13 25.799 2.284 0.623 0.909 1.000 0.667 CB 1.426 13 residues pruned to eliminate duplicates Z: 16 25.112 1.959 0.700 0.868 0.933 0.600 CB 1.525 16 residues pruned to eliminate duplicates Z: 35 20.676 1.975 0.196 0.587 0.912 0.618 CB 1.515 35 residues pruned to eliminate duplicates Z: 11 19.758 1.942 0.628 0.821 1.000 0.800 CB 1.496 11 residues pruned to eliminate duplicates Z: 17 24.026 1.901 0.545 0.856 1.000 0.562 CB 1.509 17 residues pruned to eliminate duplicates Z: 11 14.252 1.968 0.350 0.805 0.900 0.600 CB 1.444 11 residues pruned to eliminate duplicates Z: 32 16.441 1.898 0.467 0.411 0.839 0.484 CA 1.388 21 residues pruned to eliminate duplicates Z: 10 22.667 2.274 0.704 0.905 1.000 0.889 CA 1.388 10 residues pruned to eliminate duplicates Z: 16 29.185 1.974 0.661 0.890 1.000 0.733 CB 1.654 16 residues pruned to eliminate duplicates Z: 19 33.274 2.215 0.688 0.766 0.944 0.722 CB 1.755 19 residues pruned to eliminate duplicates Z: 11 15.989 1.912 0.592 0.775 1.000 0.800 CA 1.303 11 residues pruned to eliminate duplicates Z: 9 2.788 1.725 0.033 0.340 0.875 0.625 CB 0.753 Z: 24 18.281 2.051 0.185 0.578 0.913 0.696 CB 1.594 24 residues pruned to eliminate duplicates Z: 18 12.753 1.845 0.348 0.490 0.882 0.588 N 1.423 18 residues pruned to eliminate duplicates Z: 6 5.717 1.888 0.238 0.546 0.800 0.800 O 1.306 Z: 26 14.266 2.012 0.318 0.503 0.800 0.600 CA 1.341 26 residues pruned to eliminate duplicates Z: 8 5.220 1.934 0.307 0.455 0.857 0.714 N 0.954 8 residues pruned to eliminate duplicates Z: 27 29.262 2.157 0.565 0.656 0.923 0.615 CB 1.592 25 residues pruned to eliminate duplicates Z: 15 27.239 2.173 0.639 0.886 1.000 0.714 CB 1.474 16 residues pruned to eliminate duplicates Z: 22 26.445 2.101 0.519 0.629 0.905 0.762 CB 1.771 22 residues pruned to eliminate duplicates Z: 20 27.833 2.146 0.769 0.700 0.842 0.632 CB 1.665 20 residues pruned to eliminate duplicates Z: 6 14.160 1.999 0.922 0.817 1.000 0.800 CB 1.251 Z: 8 14.206 1.742 0.816 0.800 1.000 0.571 CA 1.306 Z: 7 6.927 1.783 0.297 0.695 1.000 0.833 CB 1.023 6 residues pruned to eliminate duplicates Z: 10 5.468 1.938 -0.106 0.471 0.889 0.667 CB 1.219 9 residues pruned to eliminate duplicates Z: 6 8.661 1.733 0.530 0.754 1.000 0.800 CB 1.165 Z: 11 15.915 1.960 0.462 0.904 1.000 1.000 CB 1.251 11 residues pruned to eliminate duplicates Z: 15 23.648 2.011 0.446 0.873 1.000 0.857 CB 1.584 15 residues pruned to eliminate duplicates Z: 8 7.731 1.746 0.477 0.567 0.857 0.714 CB 1.239 Z: 17 12.606 1.945 0.444 0.471 0.812 0.562 CB 1.422 11 residues pruned to eliminate duplicates Z: 8 11.818 1.635 0.612 0.846 1.000 0.571 N 1.260 8 residues pruned to eliminate duplicates Z: 11 9.326 1.772 0.692 0.716 0.900 0.800 CB 0.899 12 residues pruned to eliminate duplicates Z: 12 24.507 2.037 0.687 0.876 1.000 0.636 CA 1.562 12 residues pruned to eliminate duplicates Z: 19 16.922 1.984 0.546 0.627 0.889 0.667 CB 1.298 19 residues pruned to eliminate duplicates Z: 7 11.641 1.991 0.616 0.882 1.000 0.667 CA 1.069 Z: 6 19.325 2.067 1.174 0.817 1.000 1.000 CB 1.460 6 residues pruned to eliminate duplicates Z: 6 6.796 1.851 0.097 0.769 1.000 1.000 CA 1.179 6 residues pruned to eliminate duplicates Z: 9 17.133 2.314 0.499 0.879 0.875 0.875 CA 1.447 9 residues pruned to eliminate duplicates Z: 7 11.030 2.071 0.204 0.573 1.000 0.833 O 1.682 6 residues pruned to eliminate duplicates Z: 9 9.826 1.679 0.639 0.568 1.000 0.625 CA 1.182 8 residues pruned to eliminate duplicates Z: 10 5.023 1.815 -0.056 0.530 0.778 0.444 CB 1.219 10 residues pruned to eliminate duplicates Z: 12 19.049 2.039 0.374 0.890 1.000 1.000 CA 1.475 12 residues pruned to eliminate duplicates Z: 30 20.751 1.979 0.560 0.510 0.862 0.621 CB 1.433 27 residues pruned to eliminate duplicates Z: 16 24.849 1.980 0.511 0.864 1.000 0.667 CB 1.572 16 residues pruned to eliminate duplicates Z: 8 6.432 1.661 0.284 0.539 1.000 0.714 CB 1.096 Z: 7 9.441 1.658 0.446 0.643 1.000 0.833 N 1.406 Z: 19 16.226 2.040 0.326 0.627 0.889 0.778 CB 1.411 19 residues pruned to eliminate duplicates Z: 7 6.885 1.805 0.364 0.874 0.833 0.833 CB 0.998 7 residues pruned to eliminate duplicates Z: 6 5.273 1.396 0.812 0.764 1.000 0.800 CB 0.738 Z: 16 24.422 2.198 0.585 0.849 1.000 0.733 CB 1.341 16 residues pruned to eliminate duplicates Z: 12 19.160 2.200 0.621 0.807 0.727 0.545 CB 1.705 12 residues pruned to eliminate duplicates Z: 7 12.111 1.798 0.705 0.880 1.000 0.833 CA 1.169 7 residues pruned to eliminate duplicates Z: 17 20.181 1.936 0.562 0.862 0.938 0.688 CB 1.307 17 residues pruned to eliminate duplicates Z: 6 4.016 1.832 0.129 0.762 1.000 0.800 CB 0.688 Z: 18 24.018 2.156 0.351 0.758 0.941 0.824 CA 1.688 13 residues pruned to eliminate duplicates Z: 8 2.077 1.688 0.291 0.200 0.429 0.429 CB 1.201 Z: 18 13.579 1.982 0.392 0.505 0.941 0.706 CB 1.262 17 residues pruned to eliminate duplicates Z: 6 4.717 1.769 0.236 0.649 1.000 1.000 CB 0.840 Z: 7 3.612 1.759 -0.069 0.365 0.833 0.333 CB 1.250 Z: 16 23.149 1.982 0.363 0.885 1.000 0.600 CB 1.597 16 residues pruned to eliminate duplicates Z: 30 21.888 2.014 0.383 0.589 0.897 0.793 CB 1.495 31 residues pruned to eliminate duplicates Z: 15 21.587 2.054 0.607 0.823 1.000 0.500 CB 1.320 15 residues pruned to eliminate duplicates Z: 10 12.423 1.922 0.361 0.732 0.889 0.667 CB 1.445 10 residues pruned to eliminate duplicates Z: 14 5.804 1.689 0.484 0.338 0.769 0.538 CB 0.997 7 residues pruned to eliminate duplicates Z: 13 18.236 2.076 0.913 0.730 0.750 0.583 CB 1.438 13 residues pruned to eliminate duplicates Z: 9 8.671 1.810 0.471 0.655 1.000 0.750 CB 0.997 Z: 13 16.866 1.919 0.557 0.866 0.917 0.750 CB 1.301 12 residues pruned to eliminate duplicates Z: 14 19.510 2.128 0.431 0.861 1.000 0.769 CA 1.305 14 residues pruned to eliminate duplicates Z: 10 10.194 1.870 0.265 0.620 1.000 0.667 CB 1.282 10 residues pruned to eliminate duplicates Z: 10 4.836 1.582 0.103 0.473 0.778 0.667 CB 1.220 Z: 15 23.058 2.139 0.525 0.823 1.000 0.571 CB 1.427 15 residues pruned to eliminate duplicates Z: 15 14.040 2.126 0.295 0.588 0.857 0.714 CA 1.461 15 residues pruned to eliminate duplicates Z: 16 22.177 2.000 0.539 0.847 1.000 0.867 CB 1.381 16 residues pruned to eliminate duplicates Z: 13 12.593 2.163 -0.005 0.626 1.000 0.750 CA 1.501 13 residues pruned to eliminate duplicates Z: 9 6.773 1.741 0.308 0.588 0.875 0.750 CB 1.105 9 residues pruned to eliminate duplicates Z: 16 26.851 1.989 0.628 0.893 1.000 0.600 CB 1.537 16 residues pruned to eliminate duplicates Z: 10 13.270 1.935 0.390 0.844 0.889 0.778 CA 1.376 10 residues pruned to eliminate duplicates Z: 28 11.716 1.771 0.384 0.328 0.778 0.370 CB 1.428 28 residues pruned to eliminate duplicates Z: 9 3.110 1.541 -0.223 0.465 0.875 0.250 CB 1.087 Z: 10 20.387 2.223 0.622 0.888 1.000 0.889 CA 1.357 10 residues pruned to eliminate duplicates Z: 28 18.720 1.984 0.323 0.587 0.852 0.593 CB 1.483 28 residues pruned to eliminate duplicates Z: 6 2.756 1.572 0.593 0.476 0.600 0.400 N 0.840 5 residues pruned to eliminate duplicates Z: 6 4.385 1.750 0.110 0.519 1.000 0.600 CB 0.990 Z: 12 17.176 1.920 0.610 0.849 1.000 0.636 CB 1.242 12 residues pruned to eliminate duplicates Z: 13 15.615 1.897 0.534 0.837 0.833 0.667 CA 1.390 13 residues pruned to eliminate duplicates Z: 9 12.080 2.117 0.148 0.538 1.000 0.750 CB 1.692 9 residues pruned to eliminate duplicates Z: 7 5.265 1.410 0.249 0.638 1.000 0.833 CA 1.072 Z: 12 18.129 2.093 0.548 0.773 0.909 0.545 CA 1.458 12 residues pruned to eliminate duplicates Z: 10 14.807 2.081 0.511 0.800 1.000 0.778 CA 1.207 9 residues pruned to eliminate duplicates Z: 15 17.294 2.127 0.103 0.926 1.000 0.929 CB 1.381 15 residues pruned to eliminate duplicates Z: 7 2.892 1.447 0.296 0.451 0.833 0.500 CB 0.794 Z: 12 13.530 1.873 0.477 0.536 0.909 0.636 CB 1.567 16 residues pruned to eliminate duplicates Z: 12 13.809 1.819 0.548 0.855 0.818 0.636 CB 1.334 12 residues pruned to eliminate duplicates Z: 15 29.249 2.027 0.881 0.885 1.000 0.571 CB 1.480 15 residues pruned to eliminate duplicates Z: 11 5.544 1.770 0.298 0.452 0.800 0.400 CB 1.002 11 residues pruned to eliminate duplicates Z: 11 13.583 1.793 0.677 0.652 0.900 0.700 CA 1.378 11 residues pruned to eliminate duplicates Z: 9 10.491 1.681 0.491 0.837 1.000 0.625 CA 1.107 6 residues pruned to eliminate duplicates Z: 7 2.269 1.494 -0.098 0.257 0.833 0.333 CB 1.088 7 residues pruned to eliminate duplicates Z: 13 22.107 2.116 0.654 0.922 1.000 0.417 CB 1.283 13 residues pruned to eliminate duplicates Z: 6 4.265 1.570 0.315 0.390 0.800 0.400 N 1.298 Z: 16 22.137 1.935 0.745 0.829 1.000 0.667 CA 1.274 16 residues pruned to eliminate duplicates Z: 16 14.652 1.845 0.598 0.513 0.867 0.667 N 1.463 16 residues pruned to eliminate duplicates Z: 16 24.054 2.161 0.630 0.773 0.933 0.600 CA 1.483 18 residues pruned to eliminate duplicates Z: 16 18.286 2.055 0.357 0.871 0.933 0.667 CB 1.323 15 residues pruned to eliminate duplicates Z: 6 3.309 1.734 0.104 0.288 0.800 0.600 CB 1.227 Z: 17 9.743 1.866 0.466 0.558 0.750 0.438 CB 1.122 17 residues pruned to eliminate duplicates Z: 8 5.186 1.692 0.632 0.411 0.714 0.571 CB 1.091 8 residues pruned to eliminate duplicates Z: 13 27.170 2.112 0.738 0.874 1.000 0.750 CA 1.555 13 residues pruned to eliminate duplicates Z: 9 13.731 2.159 0.333 0.863 1.000 0.875 CA 1.237 9 residues pruned to eliminate duplicates Z: 7 10.399 1.800 0.467 0.712 1.000 0.833 CB 1.327 7 residues pruned to eliminate duplicates Z: 10 23.115 2.247 0.644 0.914 1.000 0.778 CA 1.475 10 residues pruned to eliminate duplicates Z: 17 13.185 2.020 0.417 0.455 0.875 0.750 CB 1.379 17 residues pruned to eliminate duplicates Z: 9 9.221 1.806 0.295 0.599 0.875 0.750 CA 1.450 8 residues pruned to eliminate duplicates Z: 10 14.918 1.878 0.577 0.742 0.889 0.778 CB 1.521 10 residues pruned to eliminate duplicates Z: 7 2.250 1.593 -0.154 0.361 0.667 0.667 CB 1.187 7 residues pruned to eliminate duplicates Z: 12 12.780 1.843 0.516 0.881 1.000 0.727 CB 0.999 12 residues pruned to eliminate duplicates Z: 6 6.760 1.749 0.148 0.653 1.000 0.800 CB 1.305 Z: 7 5.297 1.624 0.650 0.400 0.667 0.667 N 1.344 8 residues pruned to eliminate duplicates Z: 9 3.529 1.451 0.247 0.392 0.750 0.625 CB 1.030 Z: 7 9.693 1.911 0.416 0.675 1.000 0.833 CB 1.244 7 residues pruned to eliminate duplicates Z: 7 12.767 1.942 0.748 0.825 0.833 0.667 CA 1.391 7 residues pruned to eliminate duplicates Z: 7 4.495 1.730 0.380 0.257 0.833 0.667 CA 1.218 12 residues pruned to eliminate duplicates Z: 16 28.260 1.990 0.704 0.919 1.000 0.800 CB 1.517 16 residues pruned to eliminate duplicates Z: 16 25.923 1.978 0.477 0.905 1.000 0.867 CA 1.631 16 residues pruned to eliminate duplicates Z: 11 6.156 1.820 0.282 0.416 0.800 0.600 CB 1.138 8 residues pruned to eliminate duplicates Z: 9 11.954 2.081 0.349 0.841 0.875 0.625 CA 1.283 9 residues pruned to eliminate duplicates Z: 6 2.257 1.568 -0.192 0.420 1.000 0.400 CB 0.866 Z: 9 9.427 1.678 0.334 0.756 1.000 0.750 CB 1.186 8 residues pruned to eliminate duplicates Z: 13 29.681 2.243 0.740 0.898 1.000 0.917 CA 1.570 13 residues pruned to eliminate duplicates Z: 12 4.091 1.596 0.136 0.387 0.818 0.455 CB 0.938 Z: 6 2.142 1.491 0.259 0.296 0.600 0.400 N 1.069 6 residues pruned to eliminate duplicates Z: 9 9.043 1.823 0.154 0.848 0.875 0.875 CA 1.288 9 residues pruned to eliminate duplicates Z: 6 6.320 1.813 0.243 0.669 0.800 0.800 CB 1.341 Z: 8 4.292 1.766 0.096 0.442 0.714 0.429 CA 1.245 8 residues pruned to eliminate duplicates Z: 24 17.311 1.940 0.408 0.533 0.913 0.565 CA 1.401 24 residues pruned to eliminate duplicates Z: 6 3.541 1.406 0.223 0.573 0.800 0.400 O 1.073 Z: 8 6.923 1.423 0.925 0.704 0.857 0.857 CB 0.926 Z: 9 14.073 1.605 0.910 0.827 1.000 0.625 CB 1.223 8 residues pruned to eliminate duplicates Z: 11 19.037 2.007 0.649 0.832 0.900 0.900 CB 1.517 11 residues pruned to eliminate duplicates Z: 16 19.096 1.949 0.174 0.904 0.933 0.933 CA 1.645 16 residues pruned to eliminate duplicates Z: 8 17.257 1.946 0.586 0.791 1.000 0.571 CB 1.638 8 residues pruned to eliminate duplicates Z: 6 4.899 1.390 0.722 0.597 0.800 0.400 N 1.043 Z: 7 11.963 1.768 0.515 0.871 1.000 0.667 CA 1.330 7 residues pruned to eliminate duplicates Z: 13 29.129 2.168 0.970 0.877 0.917 0.500 CB 1.560 13 residues pruned to eliminate duplicates Z: 6 12.715 1.957 0.943 0.824 1.000 0.800 CB 1.129 6 residues pruned to eliminate duplicates Z: 12 9.619 1.796 0.442 0.848 1.000 0.636 CB 0.831 12 residues pruned to eliminate duplicates Z: 15 19.943 1.880 0.721 0.758 0.929 0.643 CB 1.410 15 residues pruned to eliminate duplicates Z: 15 25.421 2.280 0.633 0.912 0.929 0.714 CB 1.392 15 residues pruned to eliminate duplicates Z: 7 11.901 1.675 0.833 0.763 1.000 0.667 CA 1.253 7 residues pruned to eliminate duplicates Z: 14 6.663 1.724 0.167 0.279 0.846 0.385 O 1.394 13 residues pruned to eliminate duplicates Z: 12 24.629 2.167 0.727 0.902 1.000 0.818 CA 1.416 12 residues pruned to eliminate duplicates Z: 6 4.163 1.802 0.008 0.602 0.800 0.800 CA 1.163 Z: 10 24.139 2.236 0.610 0.819 1.000 0.667 CA 1.695 10 residues pruned to eliminate duplicates Z: 17 20.748 1.926 0.556 0.854 1.000 0.875 CA 1.278 17 residues pruned to eliminate duplicates Z: 12 8.128 1.562 0.570 0.630 0.909 0.636 CB 0.972 6 residues pruned to eliminate duplicates Z: 9 24.551 2.243 0.773 0.694 1.000 0.750 CA 1.827 9 residues pruned to eliminate duplicates Z: 9 2.226 1.356 0.361 0.376 0.750 0.375 CB 0.649 Z: 13 3.153 1.560 0.004 0.241 0.833 0.417 CB 0.942 13 residues pruned to eliminate duplicates Z: 17 25.245 1.912 0.553 0.889 1.000 0.812 CA 1.531 16 residues pruned to eliminate duplicates 6 1.763 1.523 0.343 0.300 0.600 0.400 N 0.804 ? Z: 6 7.529 2.162 -0.142 0.773 1.000 0.800 CB 1.425 5 residues pruned to eliminate duplicates Z: 10 17.255 2.010 0.738 0.720 0.889 0.778 CA 1.518 6 0.608 1.111 0.413 0.449 1.000 0.600 CB 0.183 ? Z: 10 2.535 1.452 0.442 0.417 0.667 0.333 CB 0.660 Z: 9 4.932 1.493 0.594 0.330 0.875 0.500 CB 1.009 Z: 9 16.205 1.891 0.536 0.787 1.000 0.750 CA 1.533 9 residues pruned to eliminate duplicates Z: 26 22.037 2.008 0.692 0.504 0.840 0.600 CA 1.539 26 residues pruned to eliminate duplicates Z: 12 6.821 1.716 0.377 0.790 1.000 0.909 CB 0.675 12 residues pruned to eliminate duplicates Z: 8 13.786 1.765 1.019 0.765 0.857 0.429 CB 1.349 8 residues pruned to eliminate duplicates Z: 10 10.182 2.122 -0.070 0.832 0.889 0.778 CA 1.452 10 residues pruned to eliminate duplicates Z: 19 11.150 1.805 0.775 0.486 0.722 0.556 CB 1.151 19 residues pruned to eliminate duplicates Z: 12 14.004 1.752 1.040 0.883 0.818 0.545 CB 1.043 12 residues pruned to eliminate duplicates Z: 16 21.586 1.924 0.296 0.910 1.000 0.867 CB 1.586 16 residues pruned to eliminate duplicates 6 1.686 1.511 0.011 0.295 0.600 0.400 N 1.034 ? Z: 15 18.518 2.055 0.575 0.784 0.929 0.643 CA 1.282 15 residues pruned to eliminate duplicates Z: 9 6.053 1.679 0.628 0.457 0.875 0.375 CB 0.935 9 residues pruned to eliminate duplicates Z: 6 3.427 1.804 0.119 0.617 0.800 0.600 CB 0.849 6 residues pruned to eliminate duplicates Z: 9 6.093 1.561 0.508 0.540 0.875 0.500 CB 1.005 Z: 6 2.522 1.273 0.016 0.588 1.000 0.600 CB 0.801 Z: 6 2.818 1.658 0.329 0.442 0.600 0.400 N 1.012 Z: 17 25.243 2.032 0.695 0.738 0.938 0.625 N 1.579 13 residues pruned to eliminate duplicates Z: 8 7.602 1.375 0.919 0.520 1.000 0.714 CA 1.069 7 residues pruned to eliminate duplicates Z: 7 2.468 1.463 0.423 0.364 0.667 0.500 CB 0.840 7 1.842 1.363 0.021 0.316 1.000 0.500 CB 0.662 ? Z: 6 3.428 1.769 0.115 0.415 0.800 0.400 CB 1.061 7 residues pruned to eliminate duplicates Z: 12 12.891 1.944 0.594 0.690 0.818 0.545 CA 1.288 12 residues pruned to eliminate duplicates Z: 19 22.822 1.999 0.460 0.717 1.000 0.833 CA 1.515 19 residues pruned to eliminate duplicates Z: 9 3.327 1.683 0.145 0.217 0.750 0.250 CB 1.135 7 1.532 1.372 0.304 0.265 0.667 0.667 CB 0.686 ? Using tripeptides from previous cycle as seeds Z: 6 4.215 1.572 0.617 0.487 0.800 0.400 CA 0.939 6 residues pruned to eliminate duplicates Z: 13 15.139 2.120 0.474 0.518 0.833 0.583 CB 1.648 13 residues pruned to eliminate duplicates Z: 15 24.098 2.039 0.767 0.654 0.929 0.714 N 1.668 25 residues pruned to eliminate duplicates Z: 6 5.046 1.869 0.802 0.291 0.600 0.600 N 1.412 Z: 6 4.618 1.653 0.410 0.520 1.000 0.400 CB 0.868 5 residues pruned to eliminate duplicates Z: 6 5.418 1.660 0.423 0.613 1.000 0.600 CB 0.922 6 residues pruned to eliminate duplicates Z: 6 4.153 1.678 -0.025 0.682 1.000 0.600 CB 0.960 6 residues pruned to eliminate duplicates Z: 6 6.186 1.893 0.478 0.592 0.800 0.800 CB 1.131 6 residues pruned to eliminate duplicates Z: 7 10.823 1.905 0.796 0.528 0.833 0.667 CB 1.507 7 residues pruned to eliminate duplicates Z: 6 9.366 2.016 0.608 0.652 0.800 0.800 CB 1.402 6 residues pruned to eliminate duplicates Z: 7 11.132 2.008 0.383 0.654 1.000 1.000 O 1.418 7 residues pruned to eliminate duplicates Z: 7 7.518 1.459 0.842 0.456 1.000 0.667 CB 1.194 7 residues pruned to eliminate duplicates Z: 7 10.676 2.061 0.209 0.591 1.000 0.833 O 1.604 7 residues pruned to eliminate duplicates Z: 9 9.355 1.955 0.343 0.485 0.875 0.625 CB 1.461 9 residues pruned to eliminate duplicates Z: 7 7.614 1.637 0.562 0.600 1.000 0.667 CA 1.105 16 residues pruned to eliminate duplicates Z: 7 10.316 1.884 0.521 0.806 1.000 0.667 CB 1.125 7 residues pruned to eliminate duplicates Z: 8 8.802 1.850 0.411 0.593 1.000 0.714 CB 1.166 8 residues pruned to eliminate duplicates Z: 9 9.662 1.829 0.504 0.504 1.000 0.500 CA 1.237 8 residues pruned to eliminate duplicates Z: 7 9.393 1.887 0.436 0.825 0.833 0.500 CB 1.282 7 residues pruned to eliminate duplicates Z: 8 9.141 1.858 0.364 0.740 0.857 0.714 CA 1.283 8 residues pruned to eliminate duplicates Z: 12 9.154 1.586 0.483 0.540 1.000 0.455 CB 1.128 10 residues pruned to eliminate duplicates Z: 6 4.081 1.458 0.379 0.467 1.000 0.400 CB 0.939 8 residues pruned to eliminate duplicates Z: 6 7.509 1.804 0.475 0.469 1.000 0.600 CB 1.303 6 residues pruned to eliminate duplicates Z: 8 9.369 1.919 0.287 0.780 1.000 0.714 CB 1.120 9 residues pruned to eliminate duplicates Z: 6 2.386 1.189 0.401 0.318 1.000 0.400 N 0.783 Z: 6 2.542 1.737 0.131 0.291 0.800 0.400 CA 0.914 6 residues pruned to eliminate duplicates Z: 9 12.104 2.021 0.433 0.523 1.000 0.625 CB 1.444 9 residues pruned to eliminate duplicates Z: 8 13.409 2.123 0.512 0.530 1.000 0.857 CA 1.533 8 residues pruned to eliminate duplicates Z: 10 9.179 1.800 0.344 0.539 1.000 0.556 CB 1.218 17 residues pruned to eliminate duplicates Z: 10 10.670 1.890 0.211 0.819 0.889 0.556 CB 1.325 10 residues pruned to eliminate duplicates Z: 9 8.254 1.783 0.238 0.809 1.000 0.750 CB 1.011 9 residues pruned to eliminate duplicates Z: 9 11.887 1.855 0.912 0.643 0.875 0.750 CB 1.185 9 residues pruned to eliminate duplicates Z: 9 7.181 1.815 0.573 0.507 0.750 0.625 CA 1.178 9 residues pruned to eliminate duplicates Z: 12 15.695 1.958 0.438 0.793 1.000 0.636 CA 1.299 12 residues pruned to eliminate duplicates Z: 10 14.870 1.870 0.753 0.836 0.889 0.667 CA 1.273 11 residues pruned to eliminate duplicates Z: 12 19.236 1.919 0.877 0.875 1.000 0.727 CB 1.170 12 residues pruned to eliminate duplicates Z: 13 19.064 1.940 0.555 0.847 1.000 0.750 CB 1.355 12 residues pruned to eliminate duplicates Z: 13 22.028 1.932 0.812 0.869 1.000 0.833 CB 1.326 13 residues pruned to eliminate duplicates Z: 12 15.827 1.925 0.553 0.871 0.909 0.636 CB 1.281 12 residues pruned to eliminate duplicates Z: 10 7.641 1.757 0.595 0.686 0.778 0.556 CB 0.986 10 residues pruned to eliminate duplicates Z: 7 7.622 1.955 0.292 0.576 1.000 0.500 CB 1.145 7 residues pruned to eliminate duplicates Z: 8 6.489 1.776 0.600 0.485 0.714 0.571 CB 1.227 17 residues pruned to eliminate duplicates Z: 7 8.259 1.812 0.572 0.454 1.000 0.500 CB 1.240 7 residues pruned to eliminate duplicates Z: 16 7.511 1.780 0.350 0.373 0.800 0.533 CB 1.155 16 residues pruned to eliminate duplicates Z: 12 6.988 1.785 0.562 0.492 0.909 0.727 CB 0.838 12 residues pruned to eliminate duplicates Z: 13 7.156 1.854 0.565 0.399 0.833 0.500 CB 0.950 13 residues pruned to eliminate duplicates Z: 14 9.386 1.780 0.669 0.357 0.769 0.385 CB 1.329 14 residues pruned to eliminate duplicates Z: 15 10.997 1.816 0.525 0.463 0.929 0.571 CB 1.187 15 residues pruned to eliminate duplicates Z: 10 7.346 1.755 0.396 0.507 0.889 0.667 CB 1.117 10 residues pruned to eliminate duplicates Z: 14 11.490 1.764 0.561 0.489 0.923 0.538 CB 1.267 14 residues pruned to eliminate duplicates Z: 17 18.379 2.163 0.510 0.648 0.812 0.625 CA 1.508 16 residues pruned to eliminate duplicates Z: 15 28.697 2.123 0.769 0.789 1.000 0.786 CA 1.585 15 residues pruned to eliminate duplicates Z: 14 23.266 1.983 0.729 0.843 0.923 0.538 CA 1.518 14 residues pruned to eliminate duplicates Z: 19 22.911 2.109 0.489 0.668 0.944 0.500 CB 1.559 19 residues pruned to eliminate duplicates Z: 18 28.685 2.207 0.566 0.720 0.941 0.529 N 1.753 18 residues pruned to eliminate duplicates Z: 18 25.909 2.210 0.560 0.738 0.941 0.647 CA 1.565 18 residues pruned to eliminate duplicates Z: 17 21.931 2.166 0.687 0.615 0.875 0.562 CA 1.537 17 residues pruned to eliminate duplicates Z: 18 22.515 2.175 0.621 0.692 0.824 0.706 CA 1.578 18 residues pruned to eliminate duplicates Z: 18 33.909 2.209 0.829 0.738 0.941 0.529 CB 1.748 19 residues pruned to eliminate duplicates Z: 14 26.952 2.067 0.732 0.853 1.000 0.462 CB 1.543 14 residues pruned to eliminate duplicates Z: 17 39.146 2.287 0.830 0.821 1.000 0.562 CA 1.771 17 residues pruned to eliminate duplicates Z: 13 30.192 2.234 0.991 0.904 0.917 0.500 CB 1.523 13 residues pruned to eliminate duplicates Z: 13 34.848 2.245 1.041 0.886 1.000 0.583 CB 1.584 13 residues pruned to eliminate duplicates Z: 6 3.417 1.396 0.413 0.415 0.800 0.600 O 1.057 Z: 16 24.624 1.975 0.394 0.910 1.000 0.867 N 1.638 16 residues pruned to eliminate duplicates Z: 17 21.291 1.922 0.314 0.893 1.000 0.938 CB 1.512 17 residues pruned to eliminate duplicates Z: 21 28.424 1.989 0.569 0.779 1.000 0.850 CB 1.593 21 residues pruned to eliminate duplicates Z: 16 29.855 1.951 0.830 0.879 1.000 0.733 CB 1.566 16 residues pruned to eliminate duplicates Z: 17 28.133 1.933 0.665 0.875 1.000 0.688 N 1.589 16 residues pruned to eliminate duplicates Z: 16 29.719 1.981 0.741 0.882 1.000 0.667 CB 1.609 16 residues pruned to eliminate duplicates Z: 18 27.231 2.034 0.822 0.691 0.941 0.706 CB 1.590 18 residues pruned to eliminate duplicates Z: 16 28.102 2.009 0.638 0.909 1.000 0.800 N 1.566 16 residues pruned to eliminate duplicates Z: 18 27.890 2.032 0.744 0.717 1.000 0.765 CB 1.569 18 residues pruned to eliminate duplicates Z: 13 25.461 2.063 0.862 0.749 0.917 0.583 CB 1.672 13 residues pruned to eliminate duplicates Z: 21 30.463 1.990 0.760 0.746 1.000 0.650 CB 1.561 22 residues pruned to eliminate duplicates Z: 12 22.111 2.041 0.577 0.858 0.909 0.455 CB 1.678 12 residues pruned to eliminate duplicates Z: 18 25.644 2.039 0.726 0.674 0.941 0.765 CA 1.599 18 residues pruned to eliminate duplicates Z: 27 21.755 1.841 0.665 0.597 0.923 0.654 CB 1.374 27 residues pruned to eliminate duplicates Z: 19 22.174 1.980 0.653 0.623 1.000 0.556 CB 1.422 19 residues pruned to eliminate duplicates Z: 23 25.562 1.906 0.719 0.681 0.955 0.636 CB 1.476 23 residues pruned to eliminate duplicates Z: 21 24.390 1.938 0.692 0.702 0.900 0.750 CB 1.537 21 residues pruned to eliminate duplicates Z: 17 27.892 2.058 0.884 0.711 0.938 0.688 CB 1.584 17 residues pruned to eliminate duplicates Z: 16 27.557 2.048 0.823 0.753 1.000 0.667 CA 1.522 16 residues pruned to eliminate duplicates Z: 22 20.513 1.991 0.575 0.672 0.952 0.524 CB 1.278 21 residues pruned to eliminate duplicates Z: 15 24.293 2.118 0.478 0.865 1.000 0.714 CB 1.520 15 residues pruned to eliminate duplicates Z: 19 19.794 2.034 0.609 0.769 0.889 0.722 CB 1.264 19 residues pruned to eliminate duplicates Z: 15 23.889 2.095 0.639 0.852 0.929 0.786 CB 1.482 16 residues pruned to eliminate duplicates Z: 16 20.179 2.003 0.522 0.889 1.000 0.867 CB 1.230 16 residues pruned to eliminate duplicates Z: 20 17.476 1.958 0.411 0.707 0.947 0.684 CB 1.269 20 residues pruned to eliminate duplicates Z: 17 23.918 2.119 0.682 0.743 0.938 0.750 CB 1.440 17 residues pruned to eliminate duplicates Z: 18 15.693 2.023 0.489 0.653 0.824 0.471 CA 1.330 18 residues pruned to eliminate duplicates Z: 17 24.543 2.052 0.823 0.758 0.938 0.688 CB 1.392 17 residues pruned to eliminate duplicates Z: 12 12.027 1.864 0.595 0.748 0.909 0.818 CA 1.075 12 residues pruned to eliminate duplicates Z: 18 17.716 2.040 0.537 0.649 0.882 0.412 CB 1.352 18 residues pruned to eliminate duplicates Z: 20 18.320 1.967 0.654 0.647 0.895 0.474 CB 1.259 20 residues pruned to eliminate duplicates Z: 19 20.182 2.000 0.615 0.700 0.944 0.611 CB 1.299 19 residues pruned to eliminate duplicates Z: 16 15.836 2.103 0.602 0.654 0.800 0.600 CB 1.315 16 residues pruned to eliminate duplicates Z: 16 14.026 2.007 0.629 0.524 0.733 0.467 CA 1.476 16 residues pruned to eliminate duplicates Z: 23 14.611 1.900 0.564 0.408 0.818 0.682 CB 1.411 23 residues pruned to eliminate duplicates Z: 25 19.388 1.930 0.583 0.582 0.958 0.417 CB 1.249 24 residues pruned to eliminate duplicates Z: 6 3.902 1.470 0.363 0.367 1.000 0.800 CA 1.005 Z: 7 4.223 1.420 0.850 0.297 1.000 0.667 CA 0.823 7 residues pruned to eliminate duplicates Z: 19 15.804 2.019 0.383 0.567 0.833 0.722 CB 1.501 19 residues pruned to eliminate duplicates Z: 18 22.715 2.169 0.370 0.663 1.000 0.765 CB 1.594 18 residues pruned to eliminate duplicates Z: 29 18.372 1.899 0.342 0.492 0.893 0.607 CB 1.538 29 residues pruned to eliminate duplicates Z: 23 19.057 2.039 0.267 0.565 0.909 0.591 CB 1.625 23 residues pruned to eliminate duplicates Z: 24 19.974 2.050 0.373 0.540 0.870 0.739 CB 1.635 24 residues pruned to eliminate duplicates Z: 37 23.244 1.978 0.362 0.559 0.861 0.639 CA 1.577 37 residues pruned to eliminate duplicates Z: 24 19.477 2.054 0.190 0.556 0.957 0.652 CB 1.645 24 residues pruned to eliminate duplicates Z: 25 17.801 1.975 0.384 0.536 0.875 0.750 CB 1.466 25 residues pruned to eliminate duplicates Z: 19 21.369 2.064 0.393 0.683 1.000 0.833 CB 1.480 19 residues pruned to eliminate duplicates Z: 20 19.779 2.066 0.337 0.613 0.895 0.842 CB 1.649 20 residues pruned to eliminate duplicates Z: 36 24.542 1.987 0.423 0.521 0.914 0.543 CB 1.573 36 residues pruned to eliminate duplicates Z: 34 30.302 2.090 0.530 0.608 0.909 0.727 CB 1.637 35 residues pruned to eliminate duplicates Z: 14 15.501 1.843 0.488 0.753 0.846 0.769 N 1.479 14 residues pruned to eliminate duplicates Z: 17 11.654 1.864 0.488 0.590 0.750 0.438 CA 1.285 17 residues pruned to eliminate duplicates 6 0.982 1.558 -0.116 0.224 0.600 0.400 N 0.735 ? Z: 34 22.043 1.955 0.508 0.545 0.879 0.606 CB 1.418 34 residues pruned to eliminate duplicates Z: 21 15.682 1.949 0.310 0.532 0.950 0.700 CB 1.400 21 residues pruned to eliminate duplicates Z: 6 2.302 1.470 0.211 0.350 0.800 0.600 N 0.851 6 residues pruned to eliminate duplicates Z: 10 19.774 2.230 0.689 0.794 1.000 0.778 CA 1.352 10 residues pruned to eliminate duplicates Z: 9 22.950 2.277 0.679 0.889 1.000 0.750 CA 1.528 9 residues pruned to eliminate duplicates Z: 11 18.570 2.151 0.605 0.734 1.000 0.800 CA 1.378 11 residues pruned to eliminate duplicates Z: 9 22.288 2.297 0.632 0.878 1.000 0.875 CA 1.526 9 residues pruned to eliminate duplicates Z: 12 20.597 2.053 0.828 0.736 1.000 0.364 CA 1.339 9 residues pruned to eliminate duplicates Z: 10 25.770 2.251 1.039 0.874 1.000 0.333 CA 1.362 12 residues pruned to eliminate duplicates Z: 11 22.685 2.137 0.939 0.836 1.000 0.600 CA 1.297 11 residues pruned to eliminate duplicates Z: 12 16.997 2.064 0.772 0.766 0.909 0.545 CA 1.218 12 residues pruned to eliminate duplicates Z: 12 19.026 2.099 0.717 0.770 0.909 0.455 CA 1.379 12 residues pruned to eliminate duplicates Z: 14 15.133 2.140 0.747 0.731 0.692 0.385 CB 1.317 14 residues pruned to eliminate duplicates Z: 32 34.628 2.236 0.566 0.715 0.839 0.484 CB 1.744 32 residues pruned to eliminate duplicates Z: 12 17.328 2.315 0.727 0.746 0.727 0.364 CB 1.442 12 residues pruned to eliminate duplicates Z: 13 22.897 2.339 0.632 0.817 0.833 0.667 CB 1.578 13 residues pruned to eliminate duplicates Z: 13 26.283 2.259 0.923 0.907 0.833 0.583 CB 1.490 13 residues pruned to eliminate duplicates Z: 40 36.777 2.139 0.665 0.660 0.923 0.590 CB 1.545 37 residues pruned to eliminate duplicates Z: 14 24.506 2.243 0.805 0.906 1.000 0.769 CB 1.194 14 residues pruned to eliminate duplicates Z: 38 39.223 2.173 0.738 0.672 0.892 0.595 CB 1.634 40 residues pruned to eliminate duplicates Z: 16 26.841 2.230 0.906 0.877 0.867 0.400 CB 1.366 16 residues pruned to eliminate duplicates Z: 41 36.914 2.132 0.689 0.645 0.925 0.550 CB 1.531 43 residues pruned to eliminate duplicates Z: 16 31.484 2.257 0.779 0.867 1.000 0.533 CB 1.482 14 residues pruned to eliminate duplicates Z: 16 20.105 2.130 0.772 0.782 0.800 0.667 CB 1.341 16 residues pruned to eliminate duplicates Z: 43 36.919 2.102 0.715 0.638 0.929 0.571 CB 1.496 48 residues pruned to eliminate duplicates Z: 8 4.065 1.280 0.657 0.307 0.857 0.286 C 1.048 8 residues pruned to eliminate duplicates Z: 41 30.238 2.031 0.671 0.547 0.900 0.625 CB 1.495 41 residues pruned to eliminate duplicates Z: 23 27.301 2.118 0.688 0.586 0.909 0.773 CA 1.650 23 residues pruned to eliminate duplicates Z: 19 33.647 2.246 0.730 0.708 0.944 0.722 CA 1.790 19 residues pruned to eliminate duplicates Z: 25 24.688 2.099 0.564 0.554 0.875 0.542 CB 1.665 25 residues pruned to eliminate duplicates Z: 21 26.961 2.173 0.586 0.641 0.900 0.600 CB 1.702 21 residues pruned to eliminate duplicates Z: 22 25.346 2.174 0.483 0.659 0.857 0.714 CA 1.728 22 residues pruned to eliminate duplicates Z: 20 31.395 2.236 0.649 0.755 0.895 0.737 CB 1.739 20 residues pruned to eliminate duplicates Z: 26 24.011 2.091 0.639 0.535 0.840 0.640 CA 1.611 26 residues pruned to eliminate duplicates Z: 21 32.264 2.238 0.718 0.686 0.900 0.650 CB 1.757 21 residues pruned to eliminate duplicates Z: 19 32.474 2.243 0.653 0.712 0.944 0.778 CA 1.803 19 residues pruned to eliminate duplicates Z: 25 24.080 2.080 0.561 0.601 0.833 0.667 CA 1.650 25 residues pruned to eliminate duplicates Z: 25 25.454 2.087 0.595 0.549 0.875 0.667 CA 1.701 25 residues pruned to eliminate duplicates Z: 27 25.416 2.062 0.623 0.540 0.885 0.615 CA 1.619 27 residues pruned to eliminate duplicates Z: 23 25.891 2.111 0.579 0.632 0.864 0.682 CA 1.694 23 residues pruned to eliminate duplicates Z: 22 30.527 2.206 0.749 0.621 0.905 0.667 CA 1.702 23 residues pruned to eliminate duplicates Z: 12 21.568 2.247 0.641 0.815 0.818 0.545 CB 1.638 12 residues pruned to eliminate duplicates Z: 25 24.614 2.105 0.571 0.572 0.875 0.625 CB 1.619 25 residues pruned to eliminate duplicates Z: 23 26.897 2.144 0.654 0.626 0.864 0.682 CA 1.663 23 residues pruned to eliminate duplicates Z: 23 27.017 2.174 0.687 0.595 0.864 0.682 CA 1.660 23 residues pruned to eliminate duplicates Z: 29 18.890 1.990 0.490 0.450 0.821 0.643 CB 1.542 29 residues pruned to eliminate duplicates Z: 26 23.422 2.016 0.550 0.612 0.840 0.600 CA 1.605 26 residues pruned to eliminate duplicates Z: 32 22.914 2.036 0.448 0.517 0.903 0.613 CB 1.519 32 residues pruned to eliminate duplicates Z: 6 6.931 1.943 0.205 0.396 1.000 0.800 N 1.477 6 residues pruned to eliminate duplicates Z: 8 4.795 1.980 0.285 0.241 0.714 0.286 N 1.346 8 residues pruned to eliminate duplicates Z: 8 4.724 1.979 0.244 0.261 0.714 0.286 N 1.334 8 residues pruned to eliminate duplicates Z: 8 4.402 1.964 0.257 0.219 0.714 0.286 CB 1.313 8 residues pruned to eliminate duplicates Z: 12 10.315 2.033 0.438 0.464 0.818 0.545 CB 1.349 12 residues pruned to eliminate duplicates Z: 18 11.641 1.935 0.341 0.470 0.941 0.529 CB 1.192 18 residues pruned to eliminate duplicates Z: 12 8.865 1.899 0.282 0.404 0.818 0.545 N 1.483 12 residues pruned to eliminate duplicates Z: 18 13.040 1.977 0.321 0.480 0.882 0.647 CB 1.401 18 residues pruned to eliminate duplicates Z: 17 15.370 2.039 0.232 0.520 1.000 0.562 CB 1.499 18 residues pruned to eliminate duplicates Z: 12 14.035 1.907 0.552 0.574 0.909 0.545 CA 1.465 12 residues pruned to eliminate duplicates Z: 9 10.151 1.912 0.545 0.439 1.000 0.625 CB 1.294 9 residues pruned to eliminate duplicates Z: 15 15.639 2.002 0.348 0.576 0.929 0.500 CB 1.550 15 residues pruned to eliminate duplicates Z: 17 14.669 2.004 0.521 0.521 0.875 0.688 CB 1.348 17 residues pruned to eliminate duplicates Z: 19 14.040 1.981 0.387 0.499 0.944 0.556 CB 1.277 18 residues pruned to eliminate duplicates Z: 6 5.852 2.032 0.272 0.280 0.800 0.400 CA 1.623 6 residues pruned to eliminate duplicates Z: 6 2.366 1.781 -0.060 0.331 0.600 0.600 C 1.267 6 residues pruned to eliminate duplicates Z: 16 11.933 2.046 0.500 0.450 0.667 0.533 CB 1.585 16 residues pruned to eliminate duplicates Z: 15 15.300 2.024 0.677 0.489 0.786 0.500 CB 1.551 11 residues pruned to eliminate duplicates Z: 10 11.698 1.942 0.746 0.877 0.889 0.889 CA 0.939 10 residues pruned to eliminate duplicates Z: 18 12.180 1.990 0.490 0.421 0.765 0.529 CA 1.415 18 residues pruned to eliminate duplicates Z: 12 12.424 2.139 0.219 0.607 0.909 0.636 CA 1.429 12 residues pruned to eliminate duplicates Z: 29 20.268 1.992 0.491 0.523 0.893 0.571 CA 1.411 29 residues pruned to eliminate duplicates Z: 19 15.085 2.008 0.599 0.445 0.889 0.556 CA 1.320 19 residues pruned to eliminate duplicates Z: 12 14.807 2.137 0.389 0.646 0.909 0.455 CA 1.444 12 residues pruned to eliminate duplicates Z: 30 21.489 1.942 0.623 0.496 0.862 0.621 CB 1.474 29 residues pruned to eliminate duplicates Z: 29 18.422 1.977 0.660 0.457 0.821 0.500 CB 1.349 29 residues pruned to eliminate duplicates Z: 31 16.737 1.923 0.489 0.444 0.800 0.467 CB 1.413 31 residues pruned to eliminate duplicates Z: 28 20.476 1.966 0.640 0.534 0.852 0.630 CA 1.389 28 residues pruned to eliminate duplicates Z: 27 21.751 2.019 0.451 0.580 0.923 0.692 CA 1.460 27 residues pruned to eliminate duplicates Z: 31 18.202 1.907 0.574 0.477 0.867 0.567 CB 1.307 31 residues pruned to eliminate duplicates Z: 29 19.547 1.961 0.450 0.567 0.893 0.714 CB 1.364 29 residues pruned to eliminate duplicates Z: 27 23.179 1.997 0.659 0.559 0.923 0.577 CA 1.403 27 residues pruned to eliminate duplicates Z: 24 22.940 2.004 0.692 0.618 0.870 0.609 CB 1.451 24 residues pruned to eliminate duplicates Z: 16 15.606 1.859 0.717 0.503 0.933 0.533 CA 1.348 16 residues pruned to eliminate duplicates 296 residues left after pruning, divided into chains as follows: A: 11 B: 10 C: 20 D: 7 E: 7 F: 8 G: 10 H: 9 I: 9 J: 13 K: 17 L: 21 M: 23 N: 50 O: 39 P: 12 Q: 30 CC for partial structure against native data = 26.10 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.476, Connect. = 0.678 for dens.mod. cycle 1 = 0.300, Contrast = 0.539, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.603, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.596, Connect. = 0.737 for dens.mod. cycle 4 = 0.300, Contrast = 0.593, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.591, Connect. = 0.742 for dens.mod. cycle 6 = 0.300, Contrast = 0.590, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.589, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.587, Connect. = 0.748 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) 2470 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: 17 25.890 2.223 0.769 0.840 0.875 0.625 CB 1.404 B: 15 32.963 2.408 0.760 0.921 1.000 0.786 CB 1.463 16 residues pruned to eliminate duplicates C: 15 31.007 2.437 0.563 0.917 1.000 0.786 CB 1.535 15 residues pruned to eliminate duplicates D: 11 20.614 2.075 0.889 0.856 0.900 0.600 CA 1.363 E: 16 22.454 2.378 0.366 0.857 0.867 0.667 CB 1.518 16 residues pruned to eliminate duplicates F: 22 26.168 2.113 0.565 0.653 0.857 0.619 N 1.748 G: 13 19.464 1.985 0.620 0.781 0.833 0.583 CA 1.637 16 residues pruned to eliminate duplicates H: 17 27.708 2.180 0.515 0.883 1.000 0.812 CB 1.517 17 residues pruned to eliminate duplicates I: 10 19.857 2.239 0.465 0.904 1.000 0.778 CA 1.437 J: 12 17.422 2.055 0.390 0.794 0.909 0.545 CB 1.563 K: 13 23.641 2.155 0.666 0.888 0.917 0.750 CB 1.495 L: 17 20.485 2.222 0.173 0.866 0.938 0.688 CB 1.534 17 residues pruned to eliminate duplicates M: 11 18.606 2.150 0.447 0.864 0.900 0.400 CB 1.541 11 residues pruned to eliminate duplicates N: 14 19.243 2.126 0.242 0.884 1.000 0.769 CA 1.460 12 residues pruned to eliminate duplicates O: 13 29.947 2.222 0.715 0.922 1.000 0.667 CB 1.595 15 residues pruned to eliminate duplicates P: 11 16.560 2.033 0.751 0.854 0.900 0.700 CA 1.208 11 residues pruned to eliminate duplicates Q: 10 15.406 1.976 0.615 0.738 0.889 0.444 CA 1.462 R: 13 24.728 2.068 0.576 0.883 1.000 0.917 CA 1.584 S: 12 15.199 1.931 0.498 0.761 0.909 0.727 CA 1.382 12 residues pruned to eliminate duplicates T: 16 28.642 2.067 0.828 0.806 1.000 0.600 CB 1.499 U: 9 22.807 2.367 0.627 0.909 1.000 1.000 CA 1.486 9 residues pruned to eliminate duplicates V: 11 11.212 1.960 0.483 0.571 0.800 0.600 CB 1.424 11 residues pruned to eliminate duplicates W: 10 15.649 2.036 0.438 0.890 0.889 0.778 CA 1.442 X: 10 14.456 2.078 0.522 0.905 0.889 0.778 CA 1.220 10 residues pruned to eliminate duplicates Y: 17 23.260 2.189 0.257 0.911 1.000 0.875 CB 1.499 17 residues pruned to eliminate duplicates Z: 16 26.303 2.014 0.462 0.892 1.000 1.000 CA 1.656 12 residues pruned to eliminate duplicates Z: 14 24.289 2.064 0.744 0.894 0.923 0.769 CB 1.454 14 residues pruned to eliminate duplicates Z: 9 13.289 2.058 0.211 0.795 1.000 0.875 CB 1.455 9 residues pruned to eliminate duplicates Z: 9 21.805 2.375 0.450 0.916 1.000 1.000 CA 1.582 9 residues pruned to eliminate duplicates Z: 11 21.821 2.185 0.443 0.890 0.900 0.700 CA 1.750 11 residues pruned to eliminate duplicates Z: 17 28.326 1.991 0.550 0.906 1.000 0.812 N 1.632 17 residues pruned to eliminate duplicates Z: 14 22.695 2.150 0.356 0.889 1.000 0.692 CB 1.555 14 residues pruned to eliminate duplicates Z: 10 22.797 2.223 0.796 0.870 1.000 0.778 CA 1.389 10 residues pruned to eliminate duplicates Z: 16 26.910 2.107 0.727 0.795 1.000 0.800 CA 1.475 17 residues pruned to eliminate duplicates Z: 10 15.539 2.095 0.367 0.657 0.889 0.778 CB 1.758 10 residues pruned to eliminate duplicates Z: 16 28.640 2.065 0.600 0.889 1.000 0.867 CA 1.611 16 residues pruned to eliminate duplicates Z: 9 4.729 1.803 0.475 0.333 0.875 0.625 N 0.862 Z: 11 18.216 2.130 0.535 0.885 0.800 0.700 CB 1.590 11 residues pruned to eliminate duplicates Z: 10 15.104 2.066 0.501 0.871 1.000 0.667 CA 1.184 10 residues pruned to eliminate duplicates Z: 40 31.142 2.094 0.349 0.569 0.974 0.744 CB 1.694 12 residues pruned to eliminate duplicates Z: 12 22.451 2.034 0.694 0.838 0.909 0.727 N 1.615 12 residues pruned to eliminate duplicates Z: 36 32.839 2.121 0.449 0.622 0.943 0.743 CB 1.707 36 residues pruned to eliminate duplicates Z: 14 22.331 2.118 0.607 0.855 0.923 0.615 CB 1.455 14 residues pruned to eliminate duplicates Z: 18 23.596 2.235 0.327 0.754 0.941 0.882 CA 1.634 13 residues pruned to eliminate duplicates Z: 17 21.982 2.016 0.681 0.813 1.000 0.625 CB 1.235 16 residues pruned to eliminate duplicates Z: 10 15.838 2.100 0.560 0.597 1.000 0.556 CA 1.470 10 residues pruned to eliminate duplicates Z: 32 18.069 1.912 0.380 0.472 0.871 0.677 CB 1.452 32 residues pruned to eliminate duplicates Z: 8 4.955 1.730 0.511 0.440 0.857 0.714 N 0.889 Z: 16 19.206 1.962 0.582 0.568 0.933 0.733 CB 1.603 16 residues pruned to eliminate duplicates Z: 11 18.493 2.035 0.761 0.771 0.900 0.800 CB 1.427 12 residues pruned to eliminate duplicates Z: 11 11.842 1.733 0.407 0.767 1.000 0.600 CA 1.211 Z: 14 28.536 2.394 0.711 0.858 1.000 0.462 CB 1.423 14 residues pruned to eliminate duplicates Z: 9 18.477 2.340 0.412 0.885 1.000 1.000 CA 1.428 9 residues pruned to eliminate duplicates Z: 15 29.982 2.360 0.599 0.925 1.000 0.929 CB 1.491 16 residues pruned to eliminate duplicates Z: 23 22.098 1.971 0.500 0.541 0.955 0.682 CB 1.603 23 residues pruned to eliminate duplicates Z: 11 17.713 2.060 0.511 0.834 1.000 0.800 CA 1.348 11 residues pruned to eliminate duplicates Z: 10 13.719 1.943 0.319 0.718 1.000 0.556 CA 1.466 10 residues pruned to eliminate duplicates Z: 13 12.165 1.837 0.570 0.517 0.833 0.583 CB 1.437 8 residues pruned to eliminate duplicates Z: 9 7.017 1.818 -0.061 0.596 1.000 0.750 CB 1.326 Z: 16 21.445 2.251 0.360 0.881 0.933 0.667 CB 1.403 15 residues pruned to eliminate duplicates Z: 7 6.406 1.873 0.178 0.604 0.833 0.667 CA 1.289 Z: 11 14.192 1.997 0.076 0.893 1.000 0.900 CA 1.500 11 residues pruned to eliminate duplicates Z: 11 14.291 1.993 0.262 0.810 0.900 0.800 CB 1.524 11 residues pruned to eliminate duplicates Z: 14 24.402 2.068 0.545 0.913 0.923 0.846 CA 1.624 14 residues pruned to eliminate duplicates Z: 22 20.801 2.110 0.226 0.622 0.952 0.714 CB 1.643 22 residues pruned to eliminate duplicates Z: 9 4.167 1.904 -0.173 0.359 0.750 0.375 CB 1.452 Z: 17 21.309 2.000 0.365 0.812 0.938 0.688 CA 1.586 16 residues pruned to eliminate duplicates 6 1.328 2.003 -0.305 0.278 0.800 0.800 CB 0.685 ? Z: 23 14.288 2.024 0.388 0.575 0.773 0.500 CB 1.305 9 residues pruned to eliminate duplicates Z: 16 20.975 2.009 0.520 0.848 0.800 0.533 CA 1.645 16 residues pruned to eliminate duplicates Z: 17 21.071 2.001 0.592 0.787 1.000 0.562 CB 1.286 17 residues pruned to eliminate duplicates Z: 14 12.610 1.993 0.236 0.674 0.846 0.538 CB 1.429 14 residues pruned to eliminate duplicates Z: 8 9.558 2.044 0.361 0.482 1.000 0.571 CB 1.322 Z: 30 20.940 2.063 0.487 0.505 0.897 0.448 CB 1.407 28 residues pruned to eliminate duplicates Z: 7 3.288 1.869 0.350 0.217 0.667 0.333 CB 1.112 Z: 15 9.322 1.657 0.605 0.344 0.929 0.500 CB 1.195 7 residues pruned to eliminate duplicates Z: 12 20.735 2.120 0.342 0.876 1.000 0.636 CA 1.597 12 residues pruned to eliminate duplicates Z: 14 25.305 2.154 0.794 0.902 0.846 0.846 CB 1.531 14 residues pruned to eliminate duplicates Z: 21 14.381 2.030 0.234 0.578 0.900 0.700 CB 1.323 21 residues pruned to eliminate duplicates Z: 10 17.457 2.063 0.557 0.878 1.000 0.667 CB 1.314 10 residues pruned to eliminate duplicates Z: 14 23.534 2.102 0.505 0.886 1.000 0.538 CB 1.488 14 residues pruned to eliminate duplicates Z: 8 11.337 1.693 0.437 0.787 1.000 0.857 CA 1.369 Z: 16 10.820 1.889 0.326 0.569 0.733 0.600 CB 1.422 19 residues pruned to eliminate duplicates Z: 11 18.739 2.168 0.401 0.787 0.900 0.700 CB 1.684 11 residues pruned to eliminate duplicates Z: 16 18.893 1.974 0.548 0.793 1.000 0.800 CB 1.235 16 residues pruned to eliminate duplicates Z: 8 4.994 1.608 0.026 0.600 0.857 0.714 N 1.214 Z: 16 15.237 2.030 0.265 0.547 1.000 0.667 CA 1.464 16 residues pruned to eliminate duplicates Z: 15 15.928 1.939 0.248 0.689 0.929 0.643 CA 1.593 15 residues pruned to eliminate duplicates Z: 19 14.790 1.836 0.428 0.571 0.944 0.556 CB 1.314 9 residues pruned to eliminate duplicates Z: 12 19.838 1.972 0.718 0.775 0.909 0.636 CB 1.523 12 residues pruned to eliminate duplicates Z: 7 13.148 1.781 0.600 0.744 1.000 0.833 N 1.513 7 residues pruned to eliminate duplicates Z: 15 21.848 2.032 0.487 0.876 1.000 0.857 CA 1.404 15 residues pruned to eliminate duplicates Z: 11 14.587 2.149 0.294 0.758 0.800 0.800 CB 1.649 11 residues pruned to eliminate duplicates Z: 9 7.233 1.881 0.066 0.570 0.875 0.750 CB 1.362 Z: 11 20.421 2.162 0.487 0.873 0.900 0.900 CA 1.625 11 residues pruned to eliminate duplicates Z: 9 8.412 1.900 0.207 0.594 0.875 0.750 CB 1.355 10 residues pruned to eliminate duplicates Z: 16 20.616 2.071 0.402 0.815 1.000 0.667 CA 1.395 16 residues pruned to eliminate duplicates Z: 14 29.366 2.061 1.113 0.860 0.923 0.538 CB 1.489 12 residues pruned to eliminate duplicates Z: 26 21.180 2.022 0.229 0.588 0.920 0.680 CA 1.704 26 residues pruned to eliminate duplicates Z: 15 23.879 2.338 0.527 0.909 1.000 0.714 CB 1.269 15 residues pruned to eliminate duplicates Z: 13 26.731 1.980 0.751 0.873 1.000 0.583 CB 1.621 14 residues pruned to eliminate duplicates Z: 20 28.439 2.145 0.713 0.674 0.842 0.737 CB 1.795 20 residues pruned to eliminate duplicates Z: 10 16.191 1.937 0.579 0.879 1.000 0.444 CB 1.280 10 residues pruned to eliminate duplicates Z: 8 9.462 2.013 0.195 0.760 0.857 0.714 CA 1.377 8 residues pruned to eliminate duplicates Z: 17 22.191 2.004 0.754 0.775 0.875 0.625 CA 1.414 17 residues pruned to eliminate duplicates Z: 18 15.302 1.734 0.651 0.621 0.941 0.824 CB 1.230 19 residues pruned to eliminate duplicates Z: 6 8.792 1.874 0.528 0.450 1.000 0.600 CB 1.445 6 residues pruned to eliminate duplicates Z: 14 17.607 2.049 0.217 0.854 1.000 0.923 CA 1.446 14 residues pruned to eliminate duplicates Z: 8 4.988 1.840 0.039 0.432 0.857 0.714 CB 1.234 8 residues pruned to eliminate duplicates Z: 10 15.876 2.216 0.622 0.776 0.667 0.556 N 1.731 10 residues pruned to eliminate duplicates Z: 11 7.605 1.724 0.483 0.440 0.800 0.500 CB 1.251 11 residues pruned to eliminate duplicates Z: 16 25.101 2.069 0.591 0.892 1.000 0.800 CA 1.414 16 residues pruned to eliminate duplicates Z: 24 22.963 2.035 0.317 0.616 0.957 0.696 CB 1.674 24 residues pruned to eliminate duplicates Z: 7 6.375 2.064 0.080 0.472 0.833 0.500 CB 1.441 7 residues pruned to eliminate duplicates Z: 9 2.306 1.508 0.747 0.327 0.750 0.500 CB 0.499 Z: 16 25.180 2.099 0.548 0.833 1.000 0.867 CB 1.501 16 residues pruned to eliminate duplicates Z: 14 23.721 2.003 0.638 0.890 0.923 0.385 CB 1.562 14 residues pruned to eliminate duplicates Z: 9 16.882 2.036 0.770 0.777 0.875 0.500 CB 1.483 9 residues pruned to eliminate duplicates Z: 9 11.819 1.802 0.724 0.621 1.000 0.875 CB 1.200 Z: 11 12.668 1.774 0.279 0.813 1.000 0.800 CB 1.345 11 residues pruned to eliminate duplicates Z: 9 12.370 1.840 0.401 0.800 1.000 0.625 CA 1.305 9 residues pruned to eliminate duplicates Z: 7 8.733 1.715 0.624 0.830 1.000 1.000 CB 0.963 Z: 23 26.849 2.080 0.547 0.619 0.955 0.818 CB 1.666 24 residues pruned to eliminate duplicates Z: 17 23.234 2.037 0.551 0.822 1.000 0.625 CB 1.391 17 residues pruned to eliminate duplicates Z: 15 26.415 2.032 0.697 0.926 0.929 0.714 N 1.546 15 residues pruned to eliminate duplicates Z: 10 14.553 2.094 0.557 0.867 0.889 0.556 CA 1.224 10 residues pruned to eliminate duplicates Z: 24 27.331 2.115 0.719 0.633 0.826 0.565 CB 1.675 20 residues pruned to eliminate duplicates Z: 13 13.366 2.026 0.334 0.624 0.917 0.750 CB 1.385 14 residues pruned to eliminate duplicates Z: 25 24.209 2.105 0.483 0.527 0.958 0.750 CB 1.608 25 residues pruned to eliminate duplicates Z: 13 23.642 2.058 0.709 0.864 0.917 0.750 CA 1.552 13 residues pruned to eliminate duplicates Z: 18 21.328 2.136 0.284 0.889 1.000 0.824 CB 1.358 18 residues pruned to eliminate duplicates Z: 25 23.243 2.080 0.412 0.569 0.917 0.667 CB 1.650 25 residues pruned to eliminate duplicates Z: 16 30.099 2.044 0.666 0.887 1.000 0.800 N 1.645 17 residues pruned to eliminate duplicates Z: 9 11.073 1.857 0.456 0.784 0.875 0.750 CB 1.289 10 residues pruned to eliminate duplicates Z: 10 3.709 1.727 0.124 0.429 0.778 0.667 CB 0.882 Z: 9 8.611 1.904 0.293 0.492 1.000 0.625 CB 1.247 9 residues pruned to eliminate duplicates Z: 6 6.950 1.709 0.382 0.806 1.000 1.000 CB 1.007 6 residues pruned to eliminate duplicates Z: 7 8.005 1.827 0.306 0.581 1.000 0.833 CB 1.267 6 residues pruned to eliminate duplicates Z: 16 24.378 2.306 0.684 0.902 0.933 0.733 CB 1.239 17 residues pruned to eliminate duplicates Z: 9 16.892 2.182 0.409 0.811 1.000 0.750 CA 1.482 9 residues pruned to eliminate duplicates Z: 17 26.900 2.246 0.514 0.828 1.000 0.812 CA 1.489 18 residues pruned to eliminate duplicates Z: 25 16.729 1.989 0.235 0.465 0.875 0.458 CB 1.646 25 residues pruned to eliminate duplicates Z: 9 23.699 2.355 0.656 0.897 1.000 0.625 CA 1.537 9 residues pruned to eliminate duplicates Z: 29 23.053 2.115 0.341 0.456 0.964 0.571 CB 1.666 29 residues pruned to eliminate duplicates Z: 17 24.573 1.963 0.419 0.891 1.000 0.938 CA 1.585 16 residues pruned to eliminate duplicates Z: 31 19.177 2.029 0.332 0.517 0.900 0.667 CB 1.417 31 residues pruned to eliminate duplicates Z: 10 16.506 1.945 0.485 0.844 1.000 0.778 CA 1.417 10 residues pruned to eliminate duplicates Z: 6 7.548 1.275 0.993 0.765 1.000 0.800 O 1.050 Z: 12 28.253 2.097 0.874 0.830 1.000 0.727 CA 1.630 12 residues pruned to eliminate duplicates Z: 12 20.489 1.932 0.817 0.782 0.909 0.545 CA 1.510 12 residues pruned to eliminate duplicates Z: 29 21.312 2.035 0.423 0.538 0.893 0.679 CB 1.499 36 residues pruned to eliminate duplicates Z: 19 10.303 1.781 0.363 0.521 0.889 0.556 CB 1.102 19 residues pruned to eliminate duplicates Z: 21 30.945 2.119 0.895 0.701 0.850 0.700 CB 1.687 24 residues pruned to eliminate duplicates Z: 13 17.873 1.884 0.517 0.819 0.917 0.667 CA 1.493 13 residues pruned to eliminate duplicates Z: 8 3.707 1.588 0.360 0.485 0.857 0.571 N 0.768 8 residues pruned to eliminate duplicates Z: 9 8.166 1.823 0.064 0.760 1.000 0.500 CB 1.180 9 residues pruned to eliminate duplicates Z: 17 15.361 1.894 0.390 0.589 1.000 0.750 CB 1.339 17 residues pruned to eliminate duplicates Z: 15 27.731 2.113 0.865 0.912 1.000 0.643 CB 1.332 16 residues pruned to eliminate duplicates Z: 13 13.252 2.032 0.386 0.531 0.917 0.750 CB 1.439 13 residues pruned to eliminate duplicates Z: 9 9.916 1.793 0.354 0.825 1.000 0.875 CA 1.090 8 residues pruned to eliminate duplicates Z: 15 27.254 2.314 0.611 0.912 1.000 0.714 CB 1.384 14 residues pruned to eliminate duplicates Z: 14 6.635 1.734 0.406 0.463 0.846 0.462 CB 0.926 14 residues pruned to eliminate duplicates Z: 9 9.352 1.959 0.341 0.540 0.875 0.500 CB 1.384 9 residues pruned to eliminate duplicates Z: 21 21.135 2.072 0.301 0.708 0.900 0.850 CB 1.613 21 residues pruned to eliminate duplicates Z: 9 16.741 1.968 0.542 0.890 1.000 0.875 CA 1.403 11 residues pruned to eliminate duplicates Z: 15 10.314 1.811 0.277 0.437 0.929 0.500 CB 1.370 10 residues pruned to eliminate duplicates Z: 13 12.220 1.762 0.570 0.848 0.917 0.667 CB 1.032 12 residues pruned to eliminate duplicates Z: 11 16.583 2.017 0.755 0.871 0.900 0.900 CA 1.200 11 residues pruned to eliminate duplicates Z: 14 8.380 1.797 0.434 0.405 0.769 0.615 CB 1.295 Z: 14 5.249 1.804 0.283 0.266 0.692 0.462 CB 1.186 9 residues pruned to eliminate duplicates Z: 13 23.682 2.169 0.504 0.911 1.000 0.833 CA 1.486 13 residues pruned to eliminate duplicates Z: 11 13.132 1.855 0.498 0.803 0.900 0.500 CB 1.274 9 residues pruned to eliminate duplicates Z: 19 14.836 1.815 0.333 0.581 1.000 0.611 CA 1.337 19 residues pruned to eliminate duplicates Z: 12 19.962 2.081 0.381 0.883 1.000 0.909 CA 1.514 12 residues pruned to eliminate duplicates Z: 16 31.351 2.065 0.732 0.888 1.000 0.667 CA 1.631 16 residues pruned to eliminate duplicates Z: 11 14.328 2.148 0.505 0.836 0.700 0.700 CB 1.499 11 residues pruned to eliminate duplicates Z: 10 10.854 1.672 0.574 0.675 0.889 0.778 CB 1.316 9 residues pruned to eliminate duplicates Z: 13 27.176 2.456 0.697 0.926 0.917 0.917 CB 1.439 13 residues pruned to eliminate duplicates Z: 15 13.946 2.076 0.203 0.656 0.929 0.643 CA 1.391 12 residues pruned to eliminate duplicates Z: 8 6.318 1.689 0.167 0.594 0.857 0.857 CB 1.292 Z: 9 12.901 2.001 0.483 0.522 0.875 0.750 CA 1.718 6 0.610 1.377 0.461 0.455 0.600 0.400 O 0.237 ? Z: 14 19.426 2.116 0.297 0.886 1.000 0.846 CA 1.416 14 residues pruned to eliminate duplicates Z: 7 4.100 1.956 -0.285 0.644 1.000 0.833 CB 1.046 7 residues pruned to eliminate duplicates Z: 8 12.573 2.072 0.247 0.904 1.000 0.857 CB 1.311 9 residues pruned to eliminate duplicates Z: 14 9.843 1.808 0.352 0.383 0.923 0.615 CB 1.371 14 residues pruned to eliminate duplicates Z: 13 11.953 1.802 0.280 0.815 0.917 0.667 CA 1.241 13 residues pruned to eliminate duplicates Z: 22 20.029 2.006 0.488 0.610 0.857 0.714 CB 1.538 22 residues pruned to eliminate duplicates Z: 11 9.927 1.655 0.398 0.872 1.000 0.800 CB 0.989 11 residues pruned to eliminate duplicates Z: 12 4.950 1.710 0.145 0.421 1.000 0.545 CB 0.828 10 residues pruned to eliminate duplicates Z: 7 10.384 1.661 0.382 0.821 1.000 0.833 CB 1.398 7 residues pruned to eliminate duplicates Z: 16 21.622 2.063 0.212 0.883 1.000 0.933 CA 1.614 16 residues pruned to eliminate duplicates Z: 8 4.753 1.690 0.287 0.510 0.714 0.571 CA 1.144 Z: 10 8.024 1.655 0.330 0.675 0.889 0.778 N 1.164 Z: 8 9.621 2.082 0.088 0.536 1.000 0.429 CB 1.550 8 residues pruned to eliminate duplicates 7 1.725 1.329 0.199 0.504 0.667 0.500 CB 0.660 ? 6 1.232 1.572 0.346 0.116 0.400 0.400 CB 1.056 ? Z: 24 20.863 2.095 0.557 0.541 0.870 0.478 CB 1.473 24 residues pruned to eliminate duplicates Z: 44 23.961 2.040 0.445 0.547 0.884 0.605 CB 1.339 48 residues pruned to eliminate duplicates Z: 12 17.261 2.018 0.596 0.848 0.909 0.545 CB 1.319 12 residues pruned to eliminate duplicates Z: 8 7.927 1.731 0.823 0.685 0.857 0.714 CB 0.935 8 residues pruned to eliminate duplicates Z: 14 5.287 1.504 0.303 0.312 1.000 0.385 CB 0.922 Z: 14 5.605 1.700 0.318 0.276 0.923 0.385 CB 0.968 14 residues pruned to eliminate duplicates Z: 8 11.538 1.655 0.590 0.742 1.000 0.429 CB 1.335 8 residues pruned to eliminate duplicates Z: 15 20.911 2.052 0.685 0.847 0.857 0.571 CB 1.400 15 residues pruned to eliminate duplicates Z: 8 16.524 1.713 0.823 0.907 1.000 1.000 CB 1.421 7 residues pruned to eliminate duplicates Z: 7 3.706 1.451 0.357 0.531 0.833 0.833 CA 0.895 Z: 9 6.727 1.736 0.196 0.611 0.875 0.875 CB 1.178 9 residues pruned to eliminate duplicates Z: 7 4.363 1.951 -0.242 0.565 0.833 0.833 CB 1.356 5 residues pruned to eliminate duplicates Z: 8 7.806 1.579 0.769 0.389 0.857 0.429 C 1.386 Z: 17 7.505 1.832 0.306 0.328 0.750 0.375 CB 1.262 20 residues pruned to eliminate duplicates Z: 9 16.825 2.356 0.238 0.878 1.000 0.750 CA 1.480 9 residues pruned to eliminate duplicates Z: 11 14.777 1.892 0.316 0.781 0.900 0.500 CA 1.628 11 residues pruned to eliminate duplicates Z: 6 3.197 1.528 0.386 0.480 0.800 0.800 CB 0.861 Z: 10 18.235 1.914 0.772 0.857 1.000 0.667 CA 1.321 9 residues pruned to eliminate duplicates Z: 10 18.720 1.981 0.651 0.896 1.000 0.556 CB 1.366 10 residues pruned to eliminate duplicates Z: 17 19.763 2.008 0.685 0.798 0.938 0.688 CB 1.200 17 residues pruned to eliminate duplicates Z: 6 2.998 1.396 0.218 0.468 0.800 0.400 CA 1.018 Z: 10 7.566 1.516 0.273 0.601 1.000 0.667 CB 1.187 Z: 6 12.432 1.770 0.855 0.779 1.000 0.800 CA 1.324 6 residues pruned to eliminate duplicates Z: 10 11.682 1.810 0.236 0.773 1.000 0.556 CA 1.368 10 residues pruned to eliminate duplicates Z: 7 3.746 1.461 0.603 0.453 0.667 0.500 CA 1.028 7 residues pruned to eliminate duplicates Z: 6 5.821 1.783 0.281 0.470 0.800 0.800 CA 1.469 6 residues pruned to eliminate duplicates Z: 6 2.807 1.392 0.186 0.324 1.000 0.400 N 0.924 Z: 11 9.123 1.570 0.536 0.708 1.000 0.800 CB 0.990 10 residues pruned to eliminate duplicates Z: 29 22.317 2.062 0.557 0.488 0.893 0.500 CB 1.489 29 residues pruned to eliminate duplicates Z: 8 3.770 1.445 -0.121 0.634 0.857 0.429 CB 1.154 Z: 12 14.916 1.789 0.582 0.831 1.000 0.727 CB 1.193 12 residues pruned to eliminate duplicates Z: 7 3.198 1.737 -0.124 0.347 0.833 0.500 N 1.216 7 residues pruned to eliminate duplicates Z: 9 7.621 1.633 0.400 0.503 1.000 0.750 CB 1.175 16 residues pruned to eliminate duplicates Z: 15 7.091 1.789 0.128 0.425 0.786 0.357 CB 1.292 17 residues pruned to eliminate duplicates Z: 15 27.717 2.275 0.704 0.880 1.000 0.714 CB 1.385 15 residues pruned to eliminate duplicates Z: 13 3.873 1.663 0.552 0.162 0.667 0.250 CB 0.982 11 residues pruned to eliminate duplicates Z: 12 13.119 1.724 0.412 0.829 1.000 0.727 CB 1.222 15 residues pruned to eliminate duplicates Z: 11 2.602 1.629 0.026 0.191 0.700 0.400 CB 1.017 Z: 13 5.636 1.454 0.722 0.204 0.917 0.333 CB 1.007 5 residues pruned to eliminate duplicates Z: 23 14.927 1.907 0.479 0.461 0.864 0.545 CA 1.359 12 residues pruned to eliminate duplicates Z: 16 23.507 2.035 0.277 0.921 1.000 0.933 CA 1.644 16 residues pruned to eliminate duplicates 6 1.909 1.377 1.081 0.546 0.800 0.400 CB 0.356 ? Z: 14 9.378 1.918 0.270 0.675 0.846 0.538 CB 1.074 14 residues pruned to eliminate duplicates Z: 9 8.022 1.874 0.346 0.457 0.875 0.500 CB 1.343 10 residues pruned to eliminate duplicates Z: 15 17.445 1.961 0.394 0.602 0.929 0.786 CB 1.666 15 residues pruned to eliminate duplicates Z: 11 6.274 1.850 0.064 0.398 0.900 0.600 CB 1.247 36 residues pruned to eliminate duplicates Z: 10 3.939 1.457 0.494 0.531 0.889 0.444 CB 0.659 Z: 8 8.313 1.840 0.112 0.576 1.000 0.714 CA 1.427 8 residues pruned to eliminate duplicates Z: 10 4.619 1.630 0.605 0.307 0.667 0.556 CB 1.094 8 residues pruned to eliminate duplicates Z: 28 23.588 2.058 0.559 0.614 0.889 0.630 CB 1.428 28 residues pruned to eliminate duplicates Z: 6 8.221 1.407 1.192 0.849 1.000 0.600 CA 0.884 Z: 22 19.060 2.120 0.567 0.692 0.857 0.429 CB 1.226 22 residues pruned to eliminate duplicates Z: 7 2.558 1.640 0.168 0.178 0.667 0.333 CA 1.207 6 residues pruned to eliminate duplicates Z: 9 7.471 1.519 0.661 0.848 1.000 0.375 CB 0.777 9 residues pruned to eliminate duplicates Z: 6 4.361 1.277 0.524 0.794 1.000 0.800 CA 0.775 6 residues pruned to eliminate duplicates Z: 11 8.723 1.758 0.257 0.874 1.000 0.900 CA 0.908 11 residues pruned to eliminate duplicates Z: 12 9.869 1.602 0.479 0.751 1.000 0.545 CB 1.004 12 residues pruned to eliminate duplicates Z: 9 12.821 1.818 0.798 0.640 0.875 0.625 N 1.390 9 residues pruned to eliminate duplicates Z: 8 2.064 1.235 0.006 0.520 0.857 0.571 CB 0.718 Z: 9 6.756 1.700 0.585 0.555 0.750 0.625 CB 1.120 Z: 9 5.599 1.267 0.711 0.719 0.750 0.500 CB 0.999 Z: 7 4.062 1.680 0.189 0.490 0.667 0.500 CA 1.259 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.892 1.563 0.739 0.409 0.800 0.800 O 1.107 Z: 8 14.297 2.151 0.296 0.853 1.000 0.714 CA 1.433 8 residues pruned to eliminate duplicates Z: 15 10.961 1.780 0.582 0.521 0.929 0.714 CB 1.097 8 residues pruned to eliminate duplicates Z: 8 13.190 2.030 0.603 0.821 0.857 0.714 CB 1.353 8 residues pruned to eliminate duplicates Z: 11 10.007 1.867 0.260 0.540 1.000 0.600 CA 1.294 12 residues pruned to eliminate duplicates Z: 10 21.322 2.063 0.683 0.864 1.000 0.667 CA 1.501 16 residues pruned to eliminate duplicates Z: 11 21.156 1.973 0.904 0.887 1.000 0.400 CB 1.284 11 residues pruned to eliminate duplicates Z: 11 18.900 1.832 0.900 0.844 1.000 0.500 CB 1.277 11 residues pruned to eliminate duplicates Z: 11 14.156 1.858 0.825 0.789 0.800 0.600 CB 1.281 11 residues pruned to eliminate duplicates Z: 6 3.497 1.719 0.223 0.435 0.800 0.400 CB 0.995 6 residues pruned to eliminate duplicates Z: 6 6.470 1.633 0.391 0.488 1.000 0.800 CA 1.290 Z: 6 3.101 1.227 1.058 0.320 0.800 0.600 CB 0.837 6 residues pruned to eliminate duplicates Z: 7 5.158 1.615 -0.015 0.744 1.000 0.833 CB 1.064 12 residues pruned to eliminate duplicates Z: 6 6.153 1.805 0.145 0.611 1.000 0.600 CB 1.199 Z: 7 7.189 1.790 0.242 0.612 1.000 0.333 CB 1.187 6 residues pruned to eliminate duplicates Z: 6 5.777 1.784 0.337 0.530 1.000 0.800 CB 1.052 6 residues pruned to eliminate duplicates Z: 7 3.516 1.515 0.105 0.519 1.000 0.500 CB 0.841 6 residues pruned to eliminate duplicates Z: 7 5.075 1.523 0.947 0.370 0.667 0.667 O 1.204 7 residues pruned to eliminate duplicates Z: 9 8.635 1.945 0.315 0.444 0.875 0.500 O 1.445 9 residues pruned to eliminate duplicates Z: 10 16.136 1.822 0.785 0.642 1.000 0.667 CB 1.448 10 residues pruned to eliminate duplicates Z: 10 12.906 1.712 0.638 0.628 1.000 0.778 CB 1.361 10 residues pruned to eliminate duplicates Z: 10 6.195 1.726 0.284 0.549 0.778 0.444 CB 1.141 9 residues pruned to eliminate duplicates Z: 8 16.487 1.702 1.052 0.830 1.000 0.857 CA 1.342 8 residues pruned to eliminate duplicates Z: 7 13.677 1.749 0.679 0.857 1.000 0.500 N 1.401 7 residues pruned to eliminate duplicates Z: 11 10.986 1.622 0.981 0.536 0.900 0.300 CA 1.160 11 residues pruned to eliminate duplicates Z: 9 4.640 1.300 1.083 0.282 0.750 0.375 O 1.033 9 residues pruned to eliminate duplicates Z: 12 9.491 1.643 0.544 0.685 1.000 0.636 CB 0.952 12 residues pruned to eliminate duplicates Z: 11 8.743 1.722 0.469 0.582 0.900 0.700 CB 1.123 20 residues pruned to eliminate duplicates Z: 8 7.280 1.558 0.417 0.510 1.000 0.857 CA 1.233 8 residues pruned to eliminate duplicates Z: 19 11.852 1.850 0.337 0.554 0.833 0.722 CB 1.286 19 residues pruned to eliminate duplicates Z: 9 9.944 1.811 0.253 0.651 1.000 0.875 CB 1.345 9 residues pruned to eliminate duplicates Z: 8 12.050 1.879 0.414 0.846 1.000 0.857 CB 1.274 8 residues pruned to eliminate duplicates Z: 20 10.174 1.787 0.332 0.448 0.895 0.684 CB 1.156 20 residues pruned to eliminate duplicates Z: 10 8.677 1.820 0.495 0.477 0.889 0.556 CB 1.223 10 residues pruned to eliminate duplicates Z: 11 8.458 1.842 0.416 0.457 0.900 0.600 CB 1.191 11 residues pruned to eliminate duplicates Z: 18 16.581 1.918 0.358 0.566 1.000 0.706 CB 1.450 19 residues pruned to eliminate duplicates Z: 7 6.135 1.733 0.336 0.732 0.833 0.500 CB 1.054 7 residues pruned to eliminate duplicates Z: 12 12.480 1.851 0.417 0.796 0.909 0.636 CA 1.218 13 residues pruned to eliminate duplicates Z: 12 16.231 1.856 0.589 0.872 1.000 0.909 CA 1.209 12 residues pruned to eliminate duplicates Z: 8 7.943 1.883 0.338 0.722 1.000 0.714 CA 0.975 8 residues pruned to eliminate duplicates Z: 13 11.406 1.684 0.590 0.761 0.917 0.500 CB 1.063 13 residues pruned to eliminate duplicates Z: 12 15.812 1.857 0.572 0.864 1.000 0.727 CB 1.197 12 residues pruned to eliminate duplicates Z: 13 14.435 1.713 0.818 0.827 0.917 0.833 CA 1.100 13 residues pruned to eliminate duplicates Z: 12 14.605 1.835 0.715 0.849 0.909 0.636 CB 1.142 12 residues pruned to eliminate duplicates Z: 13 17.126 1.835 0.686 0.850 1.000 0.917 CB 1.184 13 residues pruned to eliminate duplicates Z: 17 23.466 2.233 0.513 0.732 0.938 0.688 CA 1.504 17 residues pruned to eliminate duplicates Z: 18 25.480 2.253 0.456 0.737 0.941 0.824 CA 1.618 18 residues pruned to eliminate duplicates Z: 20 21.523 2.043 0.558 0.681 0.895 0.632 CA 1.468 20 residues pruned to eliminate duplicates Z: 19 24.180 2.147 0.595 0.656 0.889 0.556 CA 1.619 19 residues pruned to eliminate duplicates Z: 17 31.532 2.310 0.527 0.819 1.000 0.750 CA 1.694 17 residues pruned to eliminate duplicates Z: 18 29.496 2.209 0.602 0.748 0.941 0.529 CA 1.720 18 residues pruned to eliminate duplicates Z: 18 29.504 2.252 0.580 0.760 0.941 0.765 CA 1.697 18 residues pruned to eliminate duplicates Z: 17 33.976 2.303 0.710 0.777 1.000 0.688 CA 1.689 17 residues pruned to eliminate duplicates Z: 17 35.182 2.298 0.792 0.766 1.000 0.688 CA 1.686 19 residues pruned to eliminate duplicates Z: 14 27.138 2.120 0.741 0.882 1.000 0.462 CB 1.475 14 residues pruned to eliminate duplicates Z: 19 32.024 2.194 0.825 0.696 0.944 0.611 CB 1.668 18 residues pruned to eliminate duplicates Z: 13 33.324 2.205 1.150 0.937 0.917 0.833 CB 1.540 13 residues pruned to eliminate duplicates Z: 13 26.764 2.182 1.058 0.900 0.833 0.500 CB 1.475 13 residues pruned to eliminate duplicates Z: 20 26.103 2.132 0.777 0.627 0.895 0.632 CA 1.568 20 residues pruned to eliminate duplicates Z: 20 27.033 2.118 0.995 0.666 0.789 0.474 CB 1.595 20 residues pruned to eliminate duplicates Z: 17 23.792 2.027 0.535 0.866 0.938 0.625 CA 1.492 17 residues pruned to eliminate duplicates Z: 22 29.445 2.026 0.755 0.713 0.952 0.667 CA 1.564 17 residues pruned to eliminate duplicates Z: 16 28.070 2.074 0.513 0.891 1.000 0.800 CA 1.660 16 residues pruned to eliminate duplicates Z: 22 28.270 2.022 0.711 0.730 0.905 0.714 CA 1.602 22 residues pruned to eliminate duplicates Z: 16 29.360 2.086 0.509 0.915 1.000 0.667 N 1.701 17 residues pruned to eliminate duplicates Z: 15 28.538 2.103 0.601 0.902 0.929 0.643 CB 1.740 15 residues pruned to eliminate duplicates Z: 19 22.725 2.058 0.683 0.646 0.889 0.667 CB 1.518 19 residues pruned to eliminate duplicates Z: 19 24.445 2.054 0.624 0.655 0.944 0.778 N 1.584 19 residues pruned to eliminate duplicates Z: 15 21.716 2.064 0.589 0.676 0.929 0.500 CA 1.620 15 residues pruned to eliminate duplicates Z: 20 24.875 2.048 0.648 0.666 0.947 0.737 CB 1.531 20 residues pruned to eliminate duplicates Z: 19 24.576 2.055 0.657 0.653 0.944 0.556 CB 1.563 19 residues pruned to eliminate duplicates Z: 14 24.293 2.117 0.610 0.718 0.923 0.538 CB 1.759 14 residues pruned to eliminate duplicates Z: 20 25.546 2.022 0.664 0.663 0.947 0.579 CB 1.582 20 residues pruned to eliminate duplicates Z: 18 28.854 2.033 0.676 0.758 1.000 0.647 CB 1.633 18 residues pruned to eliminate duplicates Z: 21 20.637 2.012 0.609 0.597 0.900 0.600 CB 1.444 21 residues pruned to eliminate duplicates Z: 18 26.277 2.117 0.717 0.706 0.941 0.824 CB 1.545 18 residues pruned to eliminate duplicates Z: 18 27.180 2.101 0.755 0.672 0.941 0.529 CB 1.621 18 residues pruned to eliminate duplicates Z: 19 22.790 2.000 0.637 0.652 0.944 0.667 CB 1.508 19 residues pruned to eliminate duplicates Z: 28 21.276 1.890 0.657 0.618 0.926 0.593 CB 1.264 28 residues pruned to eliminate duplicates Z: 17 24.212 2.040 0.677 0.808 1.000 0.438 CB 1.352 17 residues pruned to eliminate duplicates Z: 23 16.151 1.981 0.418 0.517 0.818 0.455 CB 1.473 23 residues pruned to eliminate duplicates Z: 28 17.097 1.862 0.527 0.513 0.778 0.444 CB 1.469 28 residues pruned to eliminate duplicates Z: 18 24.934 2.162 0.571 0.711 0.882 0.647 CB 1.667 18 residues pruned to eliminate duplicates Z: 16 26.312 2.092 0.624 0.844 1.000 0.667 CA 1.488 16 residues pruned to eliminate duplicates Z: 22 21.202 1.989 0.595 0.640 0.905 0.571 CB 1.415 22 residues pruned to eliminate duplicates Z: 20 23.128 2.073 0.695 0.682 0.842 0.579 CB 1.517 20 residues pruned to eliminate duplicates Z: 19 17.956 2.018 0.595 0.631 0.889 0.444 CB 1.308 19 residues pruned to eliminate duplicates Z: 26 23.498 2.005 0.519 0.623 0.920 0.440 CB 1.494 26 residues pruned to eliminate duplicates Z: 15 26.621 2.205 0.649 0.822 0.929 0.500 CB 1.593 15 residues pruned to eliminate duplicates Z: 24 17.490 1.842 0.629 0.548 0.870 0.522 CB 1.334 24 residues pruned to eliminate duplicates Z: 18 28.247 2.154 0.668 0.728 1.000 0.647 CB 1.553 18 residues pruned to eliminate duplicates Z: 15 29.890 2.201 0.823 0.837 0.929 0.571 CB 1.604 26 residues pruned to eliminate duplicates Z: 17 29.382 2.170 0.703 0.756 1.000 0.812 CB 1.583 15 residues pruned to eliminate duplicates Z: 18 24.476 2.114 0.673 0.710 0.941 0.588 CA 1.473 18 residues pruned to eliminate duplicates Z: 18 28.860 2.140 0.649 0.737 1.000 0.647 CB 1.603 18 residues pruned to eliminate duplicates Z: 6 2.672 1.499 0.065 0.376 0.800 0.400 O 1.069 Z: 6 3.921 1.350 0.831 0.319 0.800 0.800 CA 1.082 6 residues pruned to eliminate duplicates Z: 8 5.224 1.709 0.418 0.497 0.714 0.571 N 1.144 6 residues pruned to eliminate duplicates Z: 6 3.843 1.482 0.264 0.445 1.000 0.200 C 0.972 6 residues pruned to eliminate duplicates Z: 51 28.230 2.051 0.402 0.527 0.880 0.640 CB 1.537 52 residues pruned to eliminate duplicates Z: 6 4.645 1.965 0.185 0.304 0.800 0.600 CA 1.387 Z: 7 2.234 1.681 0.236 0.366 0.833 0.500 CB 0.608 Z: 15 16.034 2.003 0.312 0.702 0.857 0.786 CA 1.582 15 residues pruned to eliminate duplicates Z: 25 23.110 2.114 0.333 0.546 0.958 0.625 CA 1.670 25 residues pruned to eliminate duplicates Z: 30 18.129 1.972 0.377 0.460 0.862 0.552 CB 1.499 30 residues pruned to eliminate duplicates Z: 34 23.084 2.045 0.260 0.545 0.939 0.758 CA 1.589 34 residues pruned to eliminate duplicates Z: 35 30.657 2.079 0.485 0.584 0.971 0.588 CB 1.620 39 residues pruned to eliminate duplicates Z: 12 18.807 1.961 0.642 0.775 0.909 0.636 CA 1.519 12 residues pruned to eliminate duplicates Z: 24 22.602 2.128 0.310 0.533 0.957 0.565 CA 1.710 24 residues pruned to eliminate duplicates Z: 19 22.763 2.125 0.533 0.579 0.944 0.611 CB 1.616 19 residues pruned to eliminate duplicates Z: 34 27.654 2.101 0.421 0.616 0.909 0.758 CB 1.589 34 residues pruned to eliminate duplicates Z: 25 23.404 2.088 0.354 0.557 0.958 0.625 CA 1.669 25 residues pruned to eliminate duplicates Z: 26 19.576 2.035 0.304 0.515 0.920 0.640 CB 1.579 26 residues pruned to eliminate duplicates Z: 32 22.209 2.031 0.484 0.511 0.839 0.645 CB 1.561 32 residues pruned to eliminate duplicates Z: 22 9.957 1.763 0.552 0.386 0.762 0.571 CB 1.176 22 residues pruned to eliminate duplicates Z: 25 17.158 1.988 0.432 0.503 0.792 0.625 CB 1.549 25 residues pruned to eliminate duplicates Z: 40 24.461 2.055 0.487 0.473 0.897 0.641 CB 1.467 40 residues pruned to eliminate duplicates Z: 7 3.857 1.627 0.494 0.505 0.667 0.333 N 0.967 7 residues pruned to eliminate duplicates Z: 6 3.232 1.658 0.090 0.375 0.800 0.400 CA 1.143 6 residues pruned to eliminate duplicates Z: 11 18.212 2.097 0.534 0.792 1.000 0.700 CB 1.386 11 residues pruned to eliminate duplicates Z: 9 26.871 2.378 0.853 0.894 1.000 0.750 CA 1.547 9 residues pruned to eliminate duplicates Z: 11 22.288 2.131 0.793 0.804 1.000 0.900 CB 1.415 11 residues pruned to eliminate duplicates Z: 10 22.880 2.294 0.478 0.898 1.000 0.889 CA 1.609 11 residues pruned to eliminate duplicates Z: 11 21.571 2.056 0.889 0.751 1.000 0.700 CA 1.405 9 residues pruned to eliminate duplicates Z: 11 17.046 2.014 0.657 0.756 0.900 0.600 CA 1.429 11 residues pruned to eliminate duplicates Z: 11 20.737 2.070 0.759 0.782 1.000 0.500 CA 1.405 11 residues pruned to eliminate duplicates Z: 11 20.636 2.111 1.039 0.790 0.900 0.700 CA 1.306 11 residues pruned to eliminate duplicates Z: 11 22.685 2.117 0.868 0.797 1.000 0.700 CB 1.399 12 residues pruned to eliminate duplicates Z: 16 23.111 2.341 0.376 0.887 0.933 0.667 CB 1.430 16 residues pruned to eliminate duplicates Z: 48 32.615 2.069 0.570 0.643 0.915 0.574 CB 1.400 40 residues pruned to eliminate duplicates Z: 18 20.632 2.193 0.518 0.807 0.941 0.471 CB 1.221 18 residues pruned to eliminate duplicates Z: 23 19.675 2.085 0.641 0.692 0.909 0.591 CB 1.131 23 residues pruned to eliminate duplicates Z: 43 36.729 2.165 0.636 0.665 0.905 0.714 CB 1.519 42 residues pruned to eliminate duplicates Z: 16 31.752 2.379 0.866 0.865 0.933 0.800 CB 1.449 16 residues pruned to eliminate duplicates Z: 45 31.492 2.122 0.590 0.644 0.841 0.500 CB 1.463 45 residues pruned to eliminate duplicates Z: 45 35.974 2.114 0.639 0.649 0.909 0.636 CB 1.498 43 residues pruned to eliminate duplicates Z: 18 26.250 2.216 0.859 0.812 0.824 0.588 CB 1.430 18 residues pruned to eliminate duplicates Z: 16 23.393 2.211 0.781 0.772 0.867 0.667 CB 1.391 16 residues pruned to eliminate duplicates Z: 46 33.368 2.118 0.627 0.660 0.911 0.533 CB 1.366 46 residues pruned to eliminate duplicates Z: 21 23.565 2.146 0.742 0.685 1.000 0.550 CB 1.189 21 residues pruned to eliminate duplicates Z: 44 38.141 2.159 0.722 0.657 0.930 0.535 CB 1.454 46 residues pruned to eliminate duplicates Z: 16 33.030 2.407 0.698 0.849 1.000 0.600 CB 1.547 24 residues pruned to eliminate duplicates Z: 17 29.257 2.369 0.847 0.831 0.938 0.625 CB 1.339 17 residues pruned to eliminate duplicates Z: 6 2.773 1.529 0.292 0.100 0.800 0.400 C 1.307 6 residues pruned to eliminate duplicates Z: 42 35.828 2.198 0.609 0.659 0.902 0.634 CB 1.513 42 residues pruned to eliminate duplicates Z: 25 26.431 2.056 0.604 0.622 0.917 0.750 CB 1.591 25 residues pruned to eliminate duplicates Z: 22 27.213 2.128 0.608 0.652 0.905 0.762 CB 1.666 22 residues pruned to eliminate duplicates Z: 21 27.988 2.171 0.612 0.689 0.850 0.700 CB 1.769 21 residues pruned to eliminate duplicates Z: 22 30.019 2.148 0.658 0.671 0.905 0.667 CA 1.735 22 residues pruned to eliminate duplicates Z: 22 27.876 2.155 0.611 0.693 0.905 0.762 CB 1.623 22 residues pruned to eliminate duplicates Z: 22 29.932 2.134 0.786 0.633 0.857 0.619 CB 1.765 21 residues pruned to eliminate duplicates Z: 13 17.492 2.118 0.382 0.645 0.917 0.583 N 1.642 13 residues pruned to eliminate duplicates Z: 24 24.422 2.123 0.639 0.623 0.826 0.696 CB 1.577 24 residues pruned to eliminate duplicates Z: 19 26.863 2.231 0.504 0.655 0.944 0.722 CB 1.730 19 residues pruned to eliminate duplicates Z: 25 21.867 2.099 0.589 0.564 0.833 0.583 CB 1.509 25 residues pruned to eliminate duplicates Z: 23 28.553 2.137 0.822 0.636 0.864 0.727 CB 1.595 23 residues pruned to eliminate duplicates Z: 12 22.994 2.137 0.999 0.807 0.818 0.545 CB 1.518 13 residues pruned to eliminate duplicates Z: 12 25.567 1.966 0.876 0.815 1.000 0.727 CB 1.590 12 residues pruned to eliminate duplicates Z: 44 33.385 2.077 0.542 0.632 0.907 0.628 CB 1.548 36 residues pruned to eliminate duplicates Z: 14 18.983 1.897 0.692 0.692 0.923 0.615 CB 1.490 14 residues pruned to eliminate duplicates Z: 21 30.486 2.214 0.566 0.702 0.900 0.700 CB 1.818 21 residues pruned to eliminate duplicates Z: 22 24.614 2.172 0.507 0.662 0.810 0.714 CA 1.745 22 residues pruned to eliminate duplicates Z: 27 20.726 2.006 0.493 0.517 0.846 0.731 CA 1.577 27 residues pruned to eliminate duplicates Z: 13 11.890 2.017 0.488 0.513 0.833 0.583 N 1.355 14 residues pruned to eliminate duplicates Z: 9 17.964 2.060 0.542 0.729 1.000 0.500 CB 1.626 15 residues pruned to eliminate duplicates Z: 12 16.483 1.756 0.690 0.785 0.909 0.455 N 1.434 9 residues pruned to eliminate duplicates Z: 10 15.229 1.912 0.482 0.785 1.000 0.556 CB 1.394 10 residues pruned to eliminate duplicates Z: 10 8.361 2.007 0.027 0.582 0.889 0.556 CB 1.406 10 residues pruned to eliminate duplicates Z: 19 12.755 1.921 0.332 0.538 0.889 0.556 CB 1.274 16 residues pruned to eliminate duplicates Z: 9 17.831 2.047 0.611 0.794 1.000 0.625 CB 1.477 9 residues pruned to eliminate duplicates Z: 11 13.965 2.002 0.406 0.615 1.000 0.500 CB 1.407 11 residues pruned to eliminate duplicates Z: 19 15.184 1.928 0.409 0.536 0.944 0.500 CB 1.346 20 residues pruned to eliminate duplicates Z: 13 9.261 1.946 0.033 0.636 0.833 0.583 CB 1.404 13 residues pruned to eliminate duplicates Z: 28 22.334 2.075 0.559 0.536 0.889 0.556 CB 1.443 28 residues pruned to eliminate duplicates Z: 14 13.665 2.151 0.350 0.505 0.846 0.538 CA 1.535 14 residues pruned to eliminate duplicates Z: 29 22.360 2.076 0.647 0.538 0.857 0.679 CB 1.388 29 residues pruned to eliminate duplicates Z: 30 20.556 2.006 0.516 0.511 0.862 0.724 CB 1.440 30 residues pruned to eliminate duplicates Z: 34 21.302 1.981 0.649 0.471 0.879 0.606 CB 1.330 30 residues pruned to eliminate duplicates Z: 10 18.611 2.124 0.554 0.873 1.000 0.556 CA 1.369 10 residues pruned to eliminate duplicates Z: 15 13.189 2.118 0.452 0.501 0.786 0.571 CA 1.457 15 residues pruned to eliminate duplicates Z: 21 20.582 2.079 0.662 0.622 0.850 0.650 CB 1.397 21 residues pruned to eliminate duplicates Z: 29 23.135 2.061 0.583 0.548 0.893 0.679 CB 1.432 32 residues pruned to eliminate duplicates Z: 11 18.567 2.022 0.874 0.869 1.000 0.500 CA 1.131 11 residues pruned to eliminate duplicates Z: 36 22.577 1.950 0.493 0.541 0.886 0.457 CB 1.422 36 residues pruned to eliminate duplicates Z: 13 12.290 1.927 0.603 0.583 0.750 0.417 CA 1.413 13 residues pruned to eliminate duplicates Z: 27 21.520 2.098 0.479 0.572 0.846 0.538 CB 1.499 27 residues pruned to eliminate duplicates Z: 14 15.076 2.005 0.578 0.587 0.846 0.769 CB 1.436 14 residues pruned to eliminate duplicates Z: 13 15.086 2.065 0.489 0.642 0.917 0.833 CB 1.353 13 residues pruned to eliminate duplicates Z: 29 23.679 2.073 0.578 0.571 0.857 0.643 CB 1.490 30 residues pruned to eliminate duplicates Z: 6 6.675 1.983 0.237 0.472 1.000 1.000 CA 1.252 6 residues pruned to eliminate duplicates Z: 25 15.536 2.013 0.463 0.474 0.792 0.542 CB 1.397 25 residues pruned to eliminate duplicates Z: 17 13.869 1.968 0.420 0.534 0.875 0.688 CB 1.371 17 residues pruned to eliminate duplicates Z: 29 21.767 2.080 0.553 0.534 0.857 0.607 CB 1.437 29 residues pruned to eliminate duplicates Z: 28 21.228 2.107 0.458 0.555 0.889 0.630 CA 1.418 28 residues pruned to eliminate duplicates Z: 7 7.725 1.483 0.959 0.475 1.000 0.500 CB 1.114 7 residues pruned to eliminate duplicates Z: 34 22.961 1.974 0.521 0.476 0.939 0.667 CA 1.452 34 residues pruned to eliminate duplicates Z: 28 24.928 2.121 0.613 0.549 0.852 0.519 CA 1.570 28 residues pruned to eliminate duplicates Z: 28 24.264 2.110 0.562 0.573 0.889 0.667 CB 1.485 28 residues pruned to eliminate duplicates 301 residues left after pruning, divided into chains as follows: A: 12 B: 11 C: 6 D: 10 E: 13 F: 7 G: 8 H: 10 I: 12 J: 12 K: 18 L: 21 M: 17 N: 51 O: 46 P: 12 Q: 35 CC for partial structure against native data = 27.48 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.469, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.534, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.601, Connect. = 0.738 for dens.mod. cycle 3 = 0.300, Contrast = 0.596, Connect. = 0.740 for dens.mod. cycle 4 = 0.300, Contrast = 0.594, Connect. = 0.743 for dens.mod. cycle 5 = 0.300, Contrast = 0.591, Connect. = 0.744 for dens.mod. cycle 6 = 0.300, Contrast = 0.590, Connect. = 0.746 for dens.mod. cycle 7 = 0.300, Contrast = 0.588, Connect. = 0.748 for dens.mod. cycle 8 = 0.300, Contrast = 0.587, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.586, Connect. = 0.750 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2412 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: 14 29.226 2.421 0.553 0.916 1.000 0.692 CB 1.522 B: 16 22.668 2.301 0.682 0.872 0.867 0.667 CB 1.272 14 residues pruned to eliminate duplicates C: 16 23.988 2.269 0.517 0.926 1.000 0.733 CB 1.262 16 residues pruned to eliminate duplicates D: 10 16.972 2.118 0.516 0.890 0.889 0.889 CA 1.425 E: 22 19.615 1.911 0.734 0.624 0.905 0.619 CB 1.270 F: 38 31.221 2.108 0.465 0.595 0.919 0.784 CB 1.652 G: 11 18.692 2.153 0.379 0.846 0.900 0.900 CA 1.643 15 residues pruned to eliminate duplicates H: 10 20.694 2.155 0.711 0.804 1.000 0.556 CA 1.435 10 residues pruned to eliminate duplicates I: 10 17.213 2.102 0.498 0.876 1.000 0.889 CA 1.324 10 residues pruned to eliminate duplicates J: 8 5.820 1.929 -0.020 0.666 1.000 0.714 CB 0.999 K: 11 15.466 2.033 0.445 0.806 0.900 0.900 CA 1.417 L: 15 31.464 2.259 0.641 0.855 1.000 0.714 CA 1.674 M: 14 19.019 2.115 0.293 0.855 1.000 0.923 CA 1.424 N: 15 21.415 2.039 0.579 0.869 0.929 0.714 CB 1.398 15 residues pruned to eliminate duplicates O: 6 4.372 1.776 0.297 0.491 0.800 0.800 CB 1.070 P: 10 19.321 2.061 0.797 0.841 1.000 0.778 CA 1.297 Q: 6 3.874 1.880 0.483 0.468 0.800 0.600 CB 0.802 5 residues pruned to eliminate duplicates R: 17 22.476 2.204 0.275 0.892 1.000 0.812 CB 1.436 16 residues pruned to eliminate duplicates S: 18 21.414 2.099 0.503 0.650 0.882 0.647 CB 1.623 19 residues pruned to eliminate duplicates T: 16 26.353 2.234 0.648 0.922 1.000 0.800 CB 1.300 17 residues pruned to eliminate duplicates U: 11 17.756 2.055 0.643 0.834 0.900 0.800 CB 1.384 11 residues pruned to eliminate duplicates V: 16 15.117 2.222 -0.104 0.885 1.000 0.800 CB 1.415 16 residues pruned to eliminate duplicates W: 7 11.882 1.993 0.381 0.849 0.833 0.500 CA 1.568 X: 16 24.414 2.175 0.554 0.816 0.933 0.600 CB 1.519 16 residues pruned to eliminate duplicates Y: 13 16.601 2.034 0.470 0.690 0.917 0.750 CB 1.468 13 residues pruned to eliminate duplicates Z: 17 26.014 1.990 0.568 0.888 1.000 0.688 CA 1.501 Z: 15 20.684 1.980 0.461 0.841 0.929 0.643 CB 1.535 15 residues pruned to eliminate duplicates Z: 10 21.371 1.984 1.168 0.885 1.000 0.556 CA 1.196 10 residues pruned to eliminate duplicates Z: 16 26.294 2.185 0.674 0.764 0.933 0.733 CB 1.574 16 residues pruned to eliminate duplicates Z: 12 14.263 2.046 0.303 0.854 0.818 0.636 CB 1.456 12 residues pruned to eliminate duplicates Z: 44 34.648 2.122 0.478 0.646 0.953 0.605 CB 1.542 35 residues pruned to eliminate duplicates Z: 16 33.644 2.069 0.801 0.927 1.000 0.600 N 1.634 17 residues pruned to eliminate duplicates Z: 15 25.050 2.057 0.784 0.861 0.857 0.643 CB 1.564 14 residues pruned to eliminate duplicates Z: 16 12.921 1.977 0.292 0.537 0.933 0.600 CB 1.350 Z: 16 24.921 2.116 0.591 0.828 1.000 0.600 CB 1.440 16 residues pruned to eliminate duplicates Z: 40 31.624 2.073 0.506 0.557 0.897 0.641 CB 1.710 34 residues pruned to eliminate duplicates Z: 13 21.186 1.995 0.697 0.833 0.917 0.750 CB 1.478 13 residues pruned to eliminate duplicates Z: 7 14.289 2.201 0.331 0.847 1.000 0.667 CA 1.478 7 residues pruned to eliminate duplicates Z: 13 16.187 2.133 -0.029 0.932 1.000 0.917 CA 1.576 13 residues pruned to eliminate duplicates Z: 11 16.936 2.064 0.247 0.811 1.000 0.800 CA 1.588 11 residues pruned to eliminate duplicates Z: 16 22.976 2.059 0.450 0.897 0.867 0.600 CA 1.641 16 residues pruned to eliminate duplicates Z: 9 13.520 1.832 0.475 0.812 1.000 0.750 CB 1.349 11 residues pruned to eliminate duplicates Z: 13 13.253 1.899 0.618 0.491 0.833 0.583 CA 1.508 Z: 16 28.013 2.309 0.547 0.926 1.000 0.933 CB 1.420 16 residues pruned to eliminate duplicates Z: 15 15.044 1.905 0.511 0.548 0.929 0.500 CB 1.435 13 residues pruned to eliminate duplicates Z: 7 13.661 1.986 0.644 0.861 0.833 0.500 CB 1.506 7 residues pruned to eliminate duplicates Z: 9 21.704 2.219 0.740 0.898 1.000 0.875 CA 1.422 9 residues pruned to eliminate duplicates Z: 49 32.304 2.058 0.490 0.566 0.896 0.688 CA 1.593 50 residues pruned to eliminate duplicates Z: 16 30.037 2.072 0.610 0.916 1.000 0.867 N 1.642 16 residues pruned to eliminate duplicates Z: 11 18.027 2.029 0.524 0.904 1.000 0.800 CA 1.313 11 residues pruned to eliminate duplicates Z: 16 26.111 2.037 0.459 0.905 1.000 0.933 CA 1.615 16 residues pruned to eliminate duplicates Z: 13 28.088 2.065 0.728 0.912 1.000 0.833 CA 1.609 13 residues pruned to eliminate duplicates Z: 12 24.458 2.073 0.730 0.905 0.909 0.364 CB 1.611 12 residues pruned to eliminate duplicates Z: 10 21.688 2.129 0.614 0.864 1.000 0.667 CA 1.543 11 residues pruned to eliminate duplicates Z: 18 27.198 2.182 0.749 0.876 0.941 0.647 CB 1.335 18 residues pruned to eliminate duplicates Z: 11 21.036 2.134 0.313 0.873 1.000 0.900 CB 1.730 11 residues pruned to eliminate duplicates Z: 10 17.691 1.943 0.645 0.882 1.000 0.889 CA 1.335 10 residues pruned to eliminate duplicates Z: 11 19.543 2.143 0.197 0.903 1.000 1.000 CB 1.717 11 residues pruned to eliminate duplicates Z: 15 12.387 2.085 0.074 0.805 0.857 0.643 CA 1.322 15 residues pruned to eliminate duplicates Z: 6 5.166 1.727 0.337 0.582 0.800 0.600 N 1.155 Z: 15 31.945 2.257 0.711 0.850 1.000 0.643 CB 1.637 15 residues pruned to eliminate duplicates Z: 9 11.809 2.062 0.283 0.851 0.875 0.750 CA 1.335 9 residues pruned to eliminate duplicates Z: 17 27.102 2.297 0.832 0.857 0.812 0.562 CB 1.461 17 residues pruned to eliminate duplicates Z: 30 21.022 2.099 0.506 0.387 0.828 0.552 CB 1.682 30 residues pruned to eliminate duplicates Z: 7 2.504 1.459 0.205 0.491 0.833 0.333 N 0.704 7 residues pruned to eliminate duplicates Z: 9 21.086 2.141 0.762 0.864 1.000 0.875 CA 1.448 9 residues pruned to eliminate duplicates Z: 8 20.494 2.250 0.578 0.905 1.000 0.571 CA 1.553 8 residues pruned to eliminate duplicates Z: 16 26.608 2.119 0.821 0.860 0.867 0.800 CB 1.510 16 residues pruned to eliminate duplicates Z: 12 14.469 1.801 0.439 0.884 1.000 0.909 CB 1.217 Z: 58 37.793 2.025 0.725 0.598 0.912 0.491 CB 1.430 78 residues pruned to eliminate duplicates Z: 10 19.177 1.995 0.757 0.865 1.000 0.889 CA 1.336 10 residues pruned to eliminate duplicates Z: 18 21.977 2.143 0.465 0.838 0.941 0.706 CB 1.348 18 residues pruned to eliminate duplicates Z: 7 17.104 1.919 0.868 0.871 1.000 0.833 CA 1.421 7 residues pruned to eliminate duplicates Z: 10 11.886 2.060 0.343 0.831 0.778 0.778 CA 1.384 10 residues pruned to eliminate duplicates Z: 9 19.266 2.195 0.639 0.896 1.000 0.375 CA 1.357 9 residues pruned to eliminate duplicates Z: 16 33.551 2.049 1.020 0.882 0.933 0.533 N 1.622 16 residues pruned to eliminate duplicates Z: 14 28.851 2.147 0.896 0.879 0.923 0.692 CB 1.544 15 residues pruned to eliminate duplicates Z: 17 25.909 1.994 0.591 0.877 1.000 0.688 CA 1.483 17 residues pruned to eliminate duplicates Z: 6 5.857 1.747 -0.055 0.837 1.000 0.800 CA 1.187 Z: 13 20.646 2.006 0.540 0.795 0.917 0.833 CA 1.625 13 residues pruned to eliminate duplicates Z: 20 23.271 2.109 0.472 0.677 0.895 0.684 CA 1.632 15 residues pruned to eliminate duplicates Z: 48 33.934 2.120 0.385 0.587 0.915 0.702 CA 1.694 48 residues pruned to eliminate duplicates Z: 10 22.919 2.149 0.620 0.914 1.000 0.889 CA 1.552 10 residues pruned to eliminate duplicates Z: 13 17.489 1.893 0.393 0.829 0.917 0.750 N 1.572 Z: 16 27.255 2.177 0.677 0.796 1.000 0.667 CB 1.487 15 residues pruned to eliminate duplicates Z: 16 19.800 2.083 0.524 0.883 1.000 0.800 CB 1.165 16 residues pruned to eliminate duplicates Z: 8 20.805 2.264 0.695 0.881 1.000 0.429 CB 1.483 Z: 16 25.147 2.085 0.756 0.829 0.933 0.933 CA 1.430 16 residues pruned to eliminate duplicates Z: 10 15.084 1.995 0.524 0.806 1.000 0.889 CA 1.266 9 residues pruned to eliminate duplicates Z: 11 18.636 2.255 0.473 0.807 1.000 0.800 CB 1.357 11 residues pruned to eliminate duplicates Z: 34 27.735 2.060 0.525 0.530 0.909 0.515 CB 1.641 56 residues pruned to eliminate duplicates Z: 15 13.911 1.890 0.554 0.372 0.929 0.571 CB 1.564 15 residues pruned to eliminate duplicates Z: 13 12.901 1.991 0.324 0.449 0.917 0.667 CB 1.624 13 residues pruned to eliminate duplicates Z: 16 30.593 2.074 0.637 0.889 1.000 0.600 CA 1.675 16 residues pruned to eliminate duplicates Z: 18 25.163 2.226 0.347 0.790 0.941 0.824 CA 1.677 19 residues pruned to eliminate duplicates Z: 15 35.400 2.243 0.976 0.875 1.000 0.500 CB 1.553 16 residues pruned to eliminate duplicates Z: 30 20.595 2.033 0.318 0.560 0.897 0.621 CB 1.502 22 residues pruned to eliminate duplicates Z: 31 19.675 1.976 0.470 0.526 0.833 0.600 CB 1.446 30 residues pruned to eliminate duplicates Z: 7 4.334 1.813 -0.089 0.552 1.000 0.500 O 1.018 Z: 15 29.508 2.298 0.732 0.889 1.000 0.643 CB 1.426 15 residues pruned to eliminate duplicates Z: 15 22.683 2.008 0.512 0.859 0.929 0.714 CB 1.581 15 residues pruned to eliminate duplicates Z: 13 16.425 1.900 0.624 0.834 0.833 0.750 CB 1.383 Z: 15 22.508 2.079 0.587 0.820 0.929 0.571 CB 1.488 15 residues pruned to eliminate duplicates Z: 15 25.859 2.016 0.855 0.856 0.929 0.714 CB 1.468 15 residues pruned to eliminate duplicates Z: 6 2.890 1.909 -0.300 0.755 1.000 1.000 N 0.771 6 residues pruned to eliminate duplicates Z: 26 22.985 2.057 0.389 0.561 0.880 0.560 N 1.722 39 residues pruned to eliminate duplicates Z: 16 25.644 2.122 0.696 0.760 1.000 0.733 CB 1.459 16 residues pruned to eliminate duplicates Z: 8 8.549 1.662 0.629 0.816 0.857 0.571 CA 1.058 Z: 14 33.662 2.177 0.909 0.915 1.000 0.769 CB 1.587 14 residues pruned to eliminate duplicates Z: 16 22.286 2.129 0.539 0.821 0.933 0.933 CA 1.425 16 residues pruned to eliminate duplicates Z: 22 14.040 1.964 0.320 0.443 0.905 0.476 CB 1.386 22 residues pruned to eliminate duplicates Z: 9 18.844 2.194 0.794 0.893 0.875 0.750 CB 1.388 9 residues pruned to eliminate duplicates Z: 22 22.395 2.056 0.511 0.683 0.857 0.714 CB 1.551 22 residues pruned to eliminate duplicates Z: 15 30.326 2.057 0.967 0.915 0.929 0.429 CA 1.524 15 residues pruned to eliminate duplicates Z: 6 11.825 1.898 0.730 0.869 1.000 1.000 CA 1.177 8 residues pruned to eliminate duplicates Z: 20 18.386 2.096 0.313 0.661 0.842 0.789 CA 1.567 19 residues pruned to eliminate duplicates Z: 30 19.569 2.013 0.378 0.540 0.897 0.655 CB 1.404 24 residues pruned to eliminate duplicates Z: 9 19.893 2.149 0.684 0.892 1.000 0.625 CB 1.396 16 residues pruned to eliminate duplicates Z: 37 24.268 2.049 0.398 0.542 0.833 0.667 N 1.626 37 residues pruned to eliminate duplicates Z: 19 26.330 2.176 0.487 0.678 0.944 0.722 CB 1.724 19 residues pruned to eliminate duplicates Z: 33 25.783 2.092 0.354 0.652 0.844 0.781 CA 1.656 33 residues pruned to eliminate duplicates Z: 15 19.122 1.773 0.842 0.672 0.929 0.786 CA 1.437 Z: 7 3.607 1.605 0.235 0.392 0.833 0.833 CB 0.999 Z: 16 27.623 2.054 0.516 0.902 1.000 0.733 CA 1.634 16 residues pruned to eliminate duplicates Z: 15 29.750 2.067 0.853 0.899 1.000 0.714 CB 1.484 16 residues pruned to eliminate duplicates Z: 17 24.184 2.056 0.669 0.695 0.938 0.375 CB 1.572 17 residues pruned to eliminate duplicates Z: 22 19.450 2.003 0.369 0.619 0.952 0.619 CB 1.453 22 residues pruned to eliminate duplicates Z: 11 19.722 2.070 0.808 0.850 0.800 0.600 CB 1.543 11 residues pruned to eliminate duplicates Z: 11 20.604 1.979 0.555 0.859 1.000 0.600 CA 1.557 11 residues pruned to eliminate duplicates Z: 15 20.822 2.164 0.526 0.825 0.929 0.786 CA 1.370 15 residues pruned to eliminate duplicates Z: 12 15.916 2.101 0.283 0.870 1.000 0.818 CA 1.299 12 residues pruned to eliminate duplicates Z: 36 24.500 1.989 0.472 0.474 0.943 0.600 CB 1.541 36 residues pruned to eliminate duplicates Z: 46 31.730 2.118 0.471 0.632 0.889 0.711 CB 1.509 46 residues pruned to eliminate duplicates Z: 16 32.436 2.046 0.800 0.919 1.000 0.600 N 1.603 16 residues pruned to eliminate duplicates Z: 9 9.351 1.802 0.248 0.584 0.875 0.625 O 1.550 7 residues pruned to eliminate duplicates Z: 20 21.592 2.083 0.399 0.668 0.895 0.684 CA 1.626 20 residues pruned to eliminate duplicates Z: 10 10.508 1.904 0.648 0.449 0.889 0.444 CB 1.324 10 residues pruned to eliminate duplicates Z: 10 4.431 1.690 0.216 0.356 0.778 0.444 CB 1.080 Z: 12 19.007 1.926 0.516 0.831 1.000 0.636 CB 1.474 12 residues pruned to eliminate duplicates Z: 22 28.296 2.078 0.662 0.679 0.952 0.571 CB 1.593 22 residues pruned to eliminate duplicates Z: 8 8.723 1.670 0.370 0.734 0.857 0.857 CB 1.363 8 residues pruned to eliminate duplicates Z: 9 7.390 1.813 0.055 0.558 0.875 0.625 CB 1.475 9 residues pruned to eliminate duplicates Z: 19 20.965 2.145 0.283 0.733 0.833 0.667 CB 1.749 19 residues pruned to eliminate duplicates Z: 7 4.955 1.809 0.374 0.402 0.667 0.667 N 1.353 5 residues pruned to eliminate duplicates Z: 8 10.145 1.678 0.834 0.716 1.000 0.571 CA 1.024 8 residues pruned to eliminate duplicates Z: 11 6.749 1.697 0.402 0.328 0.800 0.600 CB 1.355 11 residues pruned to eliminate duplicates Z: 11 21.905 2.075 0.677 0.911 1.000 0.800 CB 1.411 14 residues pruned to eliminate duplicates Z: 10 11.696 1.771 0.392 0.799 0.889 0.778 CA 1.369 10 residues pruned to eliminate duplicates Z: 29 17.619 1.909 0.448 0.497 0.893 0.500 CB 1.353 43 residues pruned to eliminate duplicates Z: 9 17.599 2.210 0.502 0.868 1.000 0.875 CA 1.370 Z: 6 5.272 1.666 0.491 0.446 0.800 0.600 CB 1.255 Z: 12 20.717 2.033 0.378 0.868 1.000 0.909 CB 1.630 Z: 16 20.511 1.994 0.215 0.879 1.000 0.667 CA 1.585 16 residues pruned to eliminate duplicates Z: 11 13.293 1.747 0.684 0.873 1.000 0.900 CB 1.041 12 residues pruned to eliminate duplicates Z: 14 15.130 2.029 0.401 0.606 0.846 0.846 CB 1.577 14 residues pruned to eliminate duplicates Z: 7 10.118 1.972 0.532 0.822 0.833 0.667 CB 1.241 7 residues pruned to eliminate duplicates Z: 17 23.762 2.184 0.751 0.884 0.938 0.688 CB 1.197 17 residues pruned to eliminate duplicates Z: 9 23.892 2.158 0.894 0.885 1.000 0.750 CA 1.493 9 residues pruned to eliminate duplicates Z: 47 39.317 2.097 0.656 0.694 0.978 0.630 CB 1.430 56 residues pruned to eliminate duplicates Z: 14 8.439 1.672 0.412 0.330 0.923 0.385 CA 1.294 14 residues pruned to eliminate duplicates Z: 8 14.774 1.852 0.665 0.753 1.000 0.857 CA 1.444 7 residues pruned to eliminate duplicates Z: 21 16.522 2.003 0.431 0.570 0.850 0.750 CB 1.416 21 residues pruned to eliminate duplicates Z: 16 24.725 2.140 0.729 0.818 0.933 0.667 CB 1.403 16 residues pruned to eliminate duplicates Z: 6 3.798 1.490 0.253 0.377 0.800 0.400 CB 1.297 Z: 20 19.166 1.946 0.671 0.594 0.842 0.526 CB 1.467 20 residues pruned to eliminate duplicates Z: 22 19.663 1.965 0.501 0.692 0.952 0.619 CB 1.281 22 residues pruned to eliminate duplicates Z: 16 24.333 2.122 0.577 0.799 1.000 0.800 CA 1.445 16 residues pruned to eliminate duplicates Z: 17 30.278 1.996 0.741 0.913 1.000 0.688 CA 1.541 16 residues pruned to eliminate duplicates Z: 8 3.008 1.447 0.218 0.525 0.857 0.714 CB 0.734 Z: 7 11.520 1.850 0.351 0.856 1.000 1.000 O 1.388 Z: 7 4.843 1.685 0.492 0.705 0.833 0.833 CB 0.783 Z: 12 16.906 2.051 0.413 0.846 0.909 0.636 CB 1.438 12 residues pruned to eliminate duplicates Z: 19 5.135 1.561 0.242 0.243 0.778 0.389 CB 1.079 Z: 18 26.044 2.187 0.287 0.792 1.000 0.765 CA 1.738 18 residues pruned to eliminate duplicates Z: 6 6.974 1.749 0.539 0.431 1.000 0.600 N 1.244 Z: 7 5.644 1.928 -0.120 0.599 0.833 0.500 CB 1.483 7 residues pruned to eliminate duplicates Z: 6 5.527 1.310 0.898 0.662 1.000 0.600 N 0.856 Z: 7 13.773 1.911 0.500 0.811 1.000 0.833 CA 1.496 7 residues pruned to eliminate duplicates Z: 9 16.986 1.851 0.703 0.847 1.000 0.750 CB 1.415 Z: 17 16.423 1.850 0.490 0.567 1.000 0.688 CB 1.396 15 residues pruned to eliminate duplicates Z: 6 4.041 1.772 -0.071 0.535 1.000 0.800 CB 1.061 Z: 25 19.653 2.013 0.237 0.579 0.958 0.625 CB 1.558 37 residues pruned to eliminate duplicates Z: 44 40.288 2.169 0.677 0.717 0.907 0.721 CB 1.530 44 residues pruned to eliminate duplicates Z: 12 11.117 1.776 0.487 0.843 1.000 0.727 CB 0.945 12 residues pruned to eliminate duplicates Z: 13 10.691 1.832 0.369 0.717 0.833 0.750 CA 1.213 12 residues pruned to eliminate duplicates Z: 6 7.889 1.884 0.083 0.592 1.000 0.600 N 1.583 5 residues pruned to eliminate duplicates Z: 6 9.393 1.870 0.445 0.821 1.000 1.000 CB 1.176 6 residues pruned to eliminate duplicates Z: 7 6.875 1.581 0.397 0.801 1.000 0.833 N 0.977 5 residues pruned to eliminate duplicates Z: 6 3.067 1.847 -0.406 0.732 1.000 0.800 CB 1.015 Z: 10 12.917 1.975 0.589 0.790 1.000 0.667 CA 1.063 10 residues pruned to eliminate duplicates Z: 45 35.923 2.134 0.534 0.679 0.955 0.727 CB 1.471 45 residues pruned to eliminate duplicates Z: 13 14.386 2.145 0.291 0.630 0.917 0.667 CB 1.448 13 residues pruned to eliminate duplicates Z: 14 28.392 2.139 0.860 0.888 0.923 0.769 CB 1.545 14 residues pruned to eliminate duplicates Z: 9 13.163 2.028 0.660 0.571 0.875 0.625 CB 1.475 9 residues pruned to eliminate duplicates Z: 17 32.495 1.985 0.843 0.901 1.000 0.812 CB 1.585 17 residues pruned to eliminate duplicates Z: 7 2.578 1.527 0.873 0.443 1.000 0.500 CB 0.390 Z: 11 8.289 1.664 0.386 0.799 0.900 0.500 CB 0.973 11 residues pruned to eliminate duplicates Z: 10 7.309 1.736 0.066 0.568 1.000 0.667 N 1.233 10 residues pruned to eliminate duplicates Z: 48 35.410 2.081 0.530 0.671 0.936 0.617 CB 1.481 48 residues pruned to eliminate duplicates Z: 46 34.021 2.155 0.573 0.678 0.867 0.667 CB 1.465 46 residues pruned to eliminate duplicates Z: 17 21.933 2.200 0.678 0.830 1.000 0.625 CB 1.116 17 residues pruned to eliminate duplicates Z: 7 10.486 1.704 0.716 0.873 1.000 0.833 CA 1.067 7 residues pruned to eliminate duplicates Z: 8 9.453 1.790 0.122 0.825 1.000 0.714 CB 1.342 8 residues pruned to eliminate duplicates Z: 16 9.601 1.780 0.582 0.511 0.867 0.600 CB 1.004 16 residues pruned to eliminate duplicates Z: 6 6.613 1.660 0.585 0.678 1.000 0.600 CA 0.954 6 residues pruned to eliminate duplicates Z: 9 6.539 1.627 0.240 0.438 1.000 0.750 CB 1.222 Z: 11 6.036 1.631 0.199 0.674 0.900 0.800 CB 0.924 Z: 7 4.370 1.340 0.226 0.841 0.833 0.833 CA 0.971 7 residues pruned to eliminate duplicates Z: 6 7.000 1.615 0.245 0.826 1.000 0.400 CA 1.175 6 residues pruned to eliminate duplicates Z: 10 4.074 1.467 0.315 0.343 0.667 0.667 CB 1.253 Z: 12 4.569 1.391 0.821 0.334 0.636 0.364 CB 1.025 Z: 9 8.163 1.659 0.173 0.732 1.000 0.750 CB 1.204 9 residues pruned to eliminate duplicates Z: 9 18.127 1.923 0.809 0.775 1.000 0.875 CA 1.445 9 residues pruned to eliminate duplicates Z: 10 9.247 1.554 0.442 0.694 1.000 0.778 CB 1.152 9 residues pruned to eliminate duplicates Z: 16 13.124 1.800 0.274 0.612 0.933 0.733 CB 1.424 15 residues pruned to eliminate duplicates Z: 6 2.720 1.423 0.261 0.390 0.600 0.400 O 1.269 Z: 6 3.588 1.307 0.628 0.682 0.800 0.600 CB 0.798 Z: 6 4.157 1.444 0.366 0.498 0.800 0.400 O 1.181 Z: 26 23.089 2.085 0.478 0.638 0.880 0.760 CA 1.496 25 residues pruned to eliminate duplicates Z: 16 27.485 2.050 0.583 0.885 1.000 0.733 N 1.579 16 residues pruned to eliminate duplicates Z: 19 21.569 2.116 0.438 0.594 0.944 0.833 CB 1.618 19 residues pruned to eliminate duplicates Z: 15 25.311 2.097 0.735 0.843 1.000 0.786 CA 1.384 15 residues pruned to eliminate duplicates Z: 8 9.400 1.868 0.460 0.750 1.000 1.000 CA 1.043 Z: 9 9.771 1.647 0.447 0.905 1.000 0.750 CB 1.032 9 residues pruned to eliminate duplicates Z: 6 2.522 1.499 -0.009 0.465 0.800 0.800 C 0.983 6 residues pruned to eliminate duplicates Z: 9 4.260 1.547 0.228 0.455 0.875 0.375 CB 0.949 Z: 7 5.351 1.763 0.136 0.531 1.000 0.500 CB 1.058 Z: 6 4.264 1.470 0.373 0.480 1.000 0.400 CA 0.964 Z: 9 6.345 1.624 0.409 0.329 0.875 0.500 CA 1.352 Z: 15 18.606 1.978 0.258 0.903 1.000 0.929 CA 1.424 15 residues pruned to eliminate duplicates Z: 11 17.567 2.189 0.369 0.787 0.900 0.800 CB 1.600 Z: 6 4.211 1.366 0.571 0.578 0.800 0.600 CB 1.018 Z: 7 2.018 1.500 -0.189 0.363 0.667 0.500 O 1.178 Z: 6 2.622 1.365 0.120 0.371 1.000 0.400 CB 0.881 Z: 7 3.613 1.804 0.199 0.354 1.000 0.333 CB 0.799 Z: 16 27.749 2.083 0.850 0.819 1.000 0.733 CB 1.409 16 residues pruned to eliminate duplicates Z: 6 5.178 1.951 0.029 0.346 1.000 0.800 N 1.363 6 residues pruned to eliminate duplicates 7 1.703 1.641 -0.149 0.170 0.667 0.333 CB 1.115 ? Z: 10 3.088 1.776 0.070 0.313 0.667 0.333 CB 1.000 Z: 10 5.974 1.689 0.175 0.632 1.000 0.667 N 0.886 7 1.565 1.691 0.173 0.265 0.667 0.500 CB 0.632 ? Z: 8 3.328 1.317 0.388 0.520 1.000 0.429 N 0.675 6 1.251 1.499 0.235 0.319 0.600 0.400 CB 0.615 ? Z: 11 8.019 1.721 0.491 0.464 0.900 0.500 CB 1.139 Z: 7 11.340 1.573 0.791 0.882 1.000 0.667 CA 1.189 7 residues pruned to eliminate duplicates Z: 6 5.251 1.768 0.333 0.410 1.000 0.400 CB 1.095 Z: 6 4.076 1.571 0.097 0.646 0.800 0.200 CB 1.153 6 residues pruned to eliminate duplicates Z: 9 6.947 1.768 0.372 0.854 1.000 0.500 CB 0.747 9 residues pruned to eliminate duplicates Z: 14 7.516 1.818 0.315 0.415 0.692 0.615 CB 1.377 9 residues pruned to eliminate duplicates Z: 14 8.695 1.964 0.546 0.499 0.769 0.462 CB 1.034 24 residues pruned to eliminate duplicates Z: 37 25.381 1.986 0.559 0.595 0.833 0.639 CB 1.498 37 residues pruned to eliminate duplicates Z: 14 18.187 2.072 0.180 0.851 0.923 0.769 CA 1.654 14 residues pruned to eliminate duplicates Z: 6 3.457 1.327 0.543 0.382 1.000 0.400 CA 0.856 Z: 16 21.899 2.244 0.413 0.890 0.933 0.667 CB 1.374 16 residues pruned to eliminate duplicates Z: 6 2.627 1.381 0.118 0.747 1.000 0.800 CB 0.610 8 1.836 1.268 0.550 0.300 0.857 0.571 CB 0.515 ? Z: 6 7.561 1.597 0.762 0.659 1.000 0.800 CA 1.037 6 residues pruned to eliminate duplicates 6 1.062 1.056 0.016 0.485 0.600 0.600 N 0.749 ? Z: 7 3.879 1.817 0.237 0.334 0.833 0.500 CB 1.015 7 residues pruned to eliminate duplicates Z: 13 11.378 1.755 0.561 0.596 0.833 0.333 CA 1.312 12 residues pruned to eliminate duplicates Z: 10 5.926 1.358 0.584 0.556 0.889 0.778 CB 0.978 Z: 6 3.097 1.557 0.435 0.600 0.800 0.200 N 0.704 Z: 8 3.539 1.439 0.077 0.432 1.000 0.571 CB 0.926 8 residues pruned to eliminate duplicates Z: 6 2.944 1.262 0.395 0.683 1.000 0.600 CB 0.632 Using tripeptides from previous cycle as seeds 6 1.870 1.250 0.426 0.441 1.000 0.600 N 0.499 ? Z: 6 4.127 1.618 0.326 0.154 1.000 0.200 O 1.315 6 residues pruned to eliminate duplicates Z: 13 14.045 1.947 0.696 0.508 0.833 0.583 CB 1.461 14 residues pruned to eliminate duplicates 7 1.722 1.288 0.253 0.115 0.833 0.333 CB 0.850 ? Z: 6 3.864 1.496 0.422 0.329 1.000 0.600 CA 0.980 6 residues pruned to eliminate duplicates Z: 10 11.360 1.776 0.677 0.597 0.889 0.556 CA 1.303 10 residues pruned to eliminate duplicates Z: 9 8.092 1.801 0.483 0.408 1.000 0.625 CA 1.180 9 residues pruned to eliminate duplicates Z: 10 8.688 1.786 0.327 0.419 1.000 0.556 CA 1.330 10 residues pruned to eliminate duplicates Z: 8 8.846 1.774 0.711 0.705 0.857 0.429 CA 1.066 8 residues pruned to eliminate duplicates Z: 8 6.881 1.738 0.552 0.724 0.714 0.571 CB 1.103 7 residues pruned to eliminate duplicates Z: 7 10.327 1.682 0.876 0.900 1.000 0.833 CA 0.955 7 residues pruned to eliminate duplicates Z: 7 10.534 1.712 0.753 0.803 1.000 0.667 CB 1.100 7 residues pruned to eliminate duplicates Z: 10 19.474 2.122 0.773 0.840 0.889 0.667 CA 1.449 10 residues pruned to eliminate duplicates Z: 11 17.205 2.046 0.467 0.799 0.900 0.600 CA 1.551 11 residues pruned to eliminate duplicates Z: 12 13.567 1.972 0.426 0.786 0.818 0.636 CA 1.383 12 residues pruned to eliminate duplicates Z: 13 11.773 1.909 0.169 0.713 0.917 0.583 CA 1.370 13 residues pruned to eliminate duplicates Z: 12 12.112 1.940 0.343 0.620 0.909 0.545 CA 1.377 12 residues pruned to eliminate duplicates Z: 13 12.624 1.849 0.805 0.657 0.833 0.417 CA 1.133 13 residues pruned to eliminate duplicates Z: 12 19.510 1.940 0.846 0.789 0.909 0.545 CA 1.401 12 residues pruned to eliminate duplicates Z: 11 20.513 2.040 0.853 0.796 0.900 0.500 CA 1.471 11 residues pruned to eliminate duplicates Z: 7 2.327 1.722 0.103 0.268 0.833 0.667 CB 0.781 7 residues pruned to eliminate duplicates Z: 17 11.701 1.873 0.445 0.519 0.875 0.688 CB 1.213 20 residues pruned to eliminate duplicates Z: 7 3.015 1.442 0.427 0.291 0.833 0.167 N 0.907 7 residues pruned to eliminate duplicates Z: 12 7.088 1.690 0.511 0.276 0.818 0.545 CB 1.317 11 residues pruned to eliminate duplicates Z: 7 10.114 1.976 0.128 0.680 1.000 0.500 CB 1.570 7 residues pruned to eliminate duplicates Z: 8 8.884 1.857 0.248 0.539 1.000 0.286 CB 1.394 8 residues pruned to eliminate duplicates Z: 7 7.625 1.886 0.191 0.579 1.000 0.500 CB 1.284 7 residues pruned to eliminate duplicates Z: 8 8.258 1.838 0.256 0.579 1.000 0.429 CB 1.253 8 residues pruned to eliminate duplicates Z: 8 7.501 1.998 0.021 0.493 0.857 0.571 O 1.634 8 residues pruned to eliminate duplicates Z: 9 6.718 1.800 0.060 0.495 0.875 0.625 CB 1.431 9 residues pruned to eliminate duplicates Z: 8 10.331 1.939 0.368 0.500 1.000 0.286 O 1.473 9 residues pruned to eliminate duplicates Z: 6 3.990 1.432 0.528 0.501 0.800 0.800 N 1.018 6 residues pruned to eliminate duplicates Z: 7 10.552 1.986 0.252 0.694 1.000 0.667 O 1.451 7 residues pruned to eliminate duplicates Z: 8 11.381 2.034 0.240 0.560 1.000 0.714 O 1.609 8 residues pruned to eliminate duplicates Z: 9 10.218 1.900 0.391 0.666 0.875 0.625 CA 1.340 7 residues pruned to eliminate duplicates Z: 9 9.046 1.818 0.400 0.663 0.875 0.625 CA 1.234 9 residues pruned to eliminate duplicates Z: 10 13.353 1.911 0.648 0.596 0.889 0.667 N 1.450 10 residues pruned to eliminate duplicates Z: 6 9.453 2.036 0.510 0.497 1.000 0.800 CB 1.380 6 residues pruned to eliminate duplicates Z: 11 11.169 1.853 0.718 0.535 0.800 0.700 CB 1.340 11 residues pruned to eliminate duplicates Z: 10 10.998 1.858 0.706 0.552 0.778 0.667 CB 1.413 10 residues pruned to eliminate duplicates Z: 18 13.681 1.927 0.678 0.527 0.765 0.588 CB 1.307 20 residues pruned to eliminate duplicates Z: 8 16.371 1.925 0.834 0.816 1.000 0.857 CB 1.332 8 residues pruned to eliminate duplicates Z: 6 2.478 1.301 0.496 0.306 1.000 0.000 CA 0.706 6 residues pruned to eliminate duplicates Z: 17 15.799 1.906 0.426 0.569 0.938 0.688 CB 1.450 17 residues pruned to eliminate duplicates Z: 16 17.272 1.909 0.542 0.555 1.000 0.667 CB 1.436 17 residues pruned to eliminate duplicates Z: 12 15.291 1.806 0.606 0.864 1.000 0.818 CA 1.165 11 residues pruned to eliminate duplicates Z: 11 13.690 1.910 0.481 0.802 0.900 0.800 CA 1.306 11 residues pruned to eliminate duplicates Z: 9 4.938 1.782 0.705 0.556 0.750 0.750 CB 0.726 9 residues pruned to eliminate duplicates Z: 12 14.956 1.860 0.700 0.791 0.909 0.545 CA 1.215 12 residues pruned to eliminate duplicates Z: 12 15.103 1.867 0.598 0.826 0.909 0.636 CA 1.266 12 residues pruned to eliminate duplicates Z: 12 15.930 1.844 0.701 0.887 1.000 0.727 CB 1.104 12 residues pruned to eliminate duplicates Z: 11 16.458 1.864 0.651 0.860 1.000 0.600 CB 1.244 11 residues pruned to eliminate duplicates Z: 11 20.230 1.875 0.868 0.864 1.000 0.600 CB 1.339 12 residues pruned to eliminate duplicates Z: 11 15.224 1.865 0.655 0.815 1.000 0.400 CB 1.187 11 residues pruned to eliminate duplicates 6 0.636 1.432 0.269 0.400 0.600 0.200 CB 0.290 ? Z: 19 22.765 2.167 0.350 0.734 0.889 0.722 CB 1.673 19 residues pruned to eliminate duplicates Z: 18 26.774 2.205 0.535 0.723 0.941 0.765 CA 1.667 18 residues pruned to eliminate duplicates Z: 16 23.511 2.130 0.510 0.759 1.000 0.800 CA 1.498 16 residues pruned to eliminate duplicates Z: 19 30.150 2.192 0.632 0.677 1.000 0.833 CA 1.689 19 residues pruned to eliminate duplicates Z: 14 28.827 2.156 0.677 0.916 1.000 0.923 CA 1.561 14 residues pruned to eliminate duplicates Z: 18 36.317 2.245 0.837 0.722 1.000 0.647 CA 1.747 18 residues pruned to eliminate duplicates Z: 15 27.213 2.071 0.671 0.876 1.000 0.929 CB 1.527 15 residues pruned to eliminate duplicates Z: 18 27.182 2.224 0.457 0.755 0.941 0.824 CA 1.723 18 residues pruned to eliminate duplicates Z: 20 30.658 2.154 0.835 0.613 0.947 0.737 CA 1.688 20 residues pruned to eliminate duplicates Z: 18 35.995 2.177 0.878 0.747 1.000 0.471 CA 1.712 18 residues pruned to eliminate duplicates Z: 18 36.326 2.256 0.819 0.771 0.941 0.706 CA 1.794 18 residues pruned to eliminate duplicates Z: 19 32.232 2.189 0.774 0.718 0.944 0.500 CB 1.701 19 residues pruned to eliminate duplicates Z: 7 5.207 1.629 0.893 0.459 0.667 0.500 CB 1.079 7 residues pruned to eliminate duplicates Z: 8 2.164 1.496 1.066 0.158 0.571 0.286 CB 0.704 3 residues pruned to eliminate duplicates Z: 15 33.863 2.065 1.047 0.900 1.000 0.643 CB 1.529 20 residues pruned to eliminate duplicates Z: 17 27.232 1.887 0.800 0.867 0.938 0.500 CA 1.564 17 residues pruned to eliminate duplicates Z: 17 21.910 2.006 0.665 0.832 0.812 0.500 CA 1.516 17 residues pruned to eliminate duplicates Z: 18 27.172 1.980 0.770 0.804 0.882 0.706 CA 1.634 18 residues pruned to eliminate duplicates Z: 22 33.134 2.021 0.913 0.750 0.952 0.714 CB 1.571 27 residues pruned to eliminate duplicates Z: 19 20.403 2.025 0.611 0.659 0.833 0.722 CB 1.527 19 residues pruned to eliminate duplicates Z: 14 16.143 1.983 0.619 0.719 0.769 0.615 N 1.488 14 residues pruned to eliminate duplicates Z: 14 17.559 2.040 0.606 0.670 0.769 0.692 CA 1.651 14 residues pruned to eliminate duplicates Z: 13 19.045 2.070 0.683 0.739 0.750 0.500 N 1.699 13 residues pruned to eliminate duplicates Z: 14 22.023 2.080 0.578 0.764 0.923 0.692 N 1.595 14 residues pruned to eliminate duplicates Z: 14 23.651 2.056 0.904 0.747 0.923 0.615 CA 1.455 14 residues pruned to eliminate duplicates Z: 18 29.538 2.115 0.853 0.701 0.941 0.706 CB 1.617 18 residues pruned to eliminate duplicates Z: 18 30.022 2.109 0.825 0.704 0.941 0.647 CB 1.670 18 residues pruned to eliminate duplicates Z: 17 25.981 2.050 0.766 0.720 0.938 0.625 CA 1.568 17 residues pruned to eliminate duplicates Z: 22 28.800 1.986 0.868 0.734 0.905 0.524 CB 1.518 22 residues pruned to eliminate duplicates Z: 17 24.431 2.030 0.730 0.706 0.938 0.688 CA 1.538 17 residues pruned to eliminate duplicates Z: 18 29.536 2.073 0.919 0.711 0.941 0.588 CB 1.580 18 residues pruned to eliminate duplicates Z: 18 29.541 2.095 0.806 0.686 0.941 0.706 CB 1.696 18 residues pruned to eliminate duplicates Z: 18 20.707 2.019 0.707 0.707 0.941 0.471 CB 1.282 18 residues pruned to eliminate duplicates Z: 20 22.650 2.065 0.624 0.730 0.895 0.579 CB 1.408 20 residues pruned to eliminate duplicates Z: 26 19.757 1.930 0.552 0.535 0.920 0.520 CB 1.386 26 residues pruned to eliminate duplicates Z: 19 21.574 2.120 0.366 0.719 0.889 0.667 CA 1.622 19 residues pruned to eliminate duplicates Z: 20 23.616 2.058 0.658 0.703 0.842 0.632 CB 1.568 20 residues pruned to eliminate duplicates Z: 18 27.871 2.182 0.705 0.689 0.941 0.471 CB 1.623 18 residues pruned to eliminate duplicates Z: 19 28.338 2.096 0.705 0.745 1.000 0.444 CB 1.502 21 residues pruned to eliminate duplicates Z: 15 26.186 2.264 0.510 0.845 0.929 0.571 CB 1.639 15 residues pruned to eliminate duplicates Z: 19 24.151 2.094 0.687 0.713 0.889 0.444 CB 1.494 19 residues pruned to eliminate duplicates Z: 19 23.545 2.151 0.535 0.722 0.889 0.500 CB 1.548 19 residues pruned to eliminate duplicates Z: 22 23.819 1.976 0.742 0.641 0.952 0.238 CB 1.389 19 residues pruned to eliminate duplicates Z: 16 30.364 2.138 0.879 0.850 1.000 0.533 CB 1.446 23 residues pruned to eliminate duplicates Z: 15 32.277 2.260 0.904 0.835 0.929 0.429 CB 1.616 15 residues pruned to eliminate duplicates Z: 21 21.823 1.989 0.766 0.670 0.900 0.500 CB 1.320 21 residues pruned to eliminate duplicates Z: 19 24.591 2.093 0.809 0.719 0.833 0.500 CB 1.507 19 residues pruned to eliminate duplicates Z: 19 23.067 2.058 0.774 0.688 0.889 0.611 CB 1.410 19 residues pruned to eliminate duplicates Z: 7 3.457 1.677 0.248 0.492 0.667 0.500 N 1.020 7 residues pruned to eliminate duplicates Z: 7 4.596 1.777 0.592 0.510 0.667 0.500 N 0.985 7 residues pruned to eliminate duplicates Z: 51 34.786 2.075 0.436 0.590 0.940 0.640 CB 1.612 51 residues pruned to eliminate duplicates Z: 7 4.123 1.741 0.538 0.542 0.667 0.500 N 0.905 7 residues pruned to eliminate duplicates Z: 21 18.362 1.998 0.376 0.564 0.950 0.650 CB 1.477 21 residues pruned to eliminate duplicates Z: 40 29.512 2.119 0.344 0.550 0.923 0.615 CB 1.712 40 residues pruned to eliminate duplicates Z: 49 32.975 2.084 0.420 0.572 0.896 0.646 CB 1.675 49 residues pruned to eliminate duplicates Z: 18 19.634 2.051 0.646 0.560 0.882 0.706 CA 1.508 18 residues pruned to eliminate duplicates Z: 11 14.699 2.187 0.331 0.616 0.900 0.800 CB 1.590 11 residues pruned to eliminate duplicates Z: 14 15.506 2.112 0.375 0.521 0.923 0.769 CB 1.572 14 residues pruned to eliminate duplicates Z: 19 18.208 2.007 0.437 0.510 0.889 0.667 CB 1.658 19 residues pruned to eliminate duplicates Z: 11 18.193 2.147 0.786 0.583 0.900 0.900 CA 1.539 11 residues pruned to eliminate duplicates Z: 17 21.299 2.018 0.698 0.601 0.875 0.750 CB 1.612 17 residues pruned to eliminate duplicates Z: 34 30.383 2.178 0.402 0.561 0.939 0.727 CB 1.739 34 residues pruned to eliminate duplicates Z: 26 15.684 1.852 0.543 0.454 0.840 0.600 CB 1.369 26 residues pruned to eliminate duplicates Z: 45 31.531 2.042 0.451 0.523 0.932 0.636 CB 1.683 45 residues pruned to eliminate duplicates Z: 10 5.160 1.958 0.359 0.300 0.556 0.333 N 1.454 10 residues pruned to eliminate duplicates Z: 42 28.837 2.059 0.399 0.547 0.927 0.585 CB 1.611 42 residues pruned to eliminate duplicates Z: 49 32.150 2.013 0.520 0.499 0.938 0.583 CA 1.619 49 residues pruned to eliminate duplicates Z: 6 5.019 1.653 0.119 0.407 1.000 0.400 O 1.338 6 residues pruned to eliminate duplicates Z: 32 22.579 2.012 0.405 0.432 0.935 0.581 CA 1.646 32 residues pruned to eliminate duplicates Z: 20 26.787 2.198 0.503 0.646 0.947 0.737 CB 1.713 31 residues pruned to eliminate duplicates Z: 21 24.440 2.165 0.390 0.639 0.900 0.700 CB 1.772 21 residues pruned to eliminate duplicates Z: 35 28.025 2.080 0.379 0.619 0.941 0.765 CA 1.592 35 residues pruned to eliminate duplicates Z: 22 21.740 2.136 0.272 0.580 0.905 0.619 CB 1.786 Z: 12 18.771 2.177 0.355 0.767 0.909 0.909 CB 1.666 12 residues pruned to eliminate duplicates Z: 26 21.659 2.109 0.278 0.578 0.880 0.600 CA 1.694 48 residues pruned to eliminate duplicates Z: 25 16.621 2.052 0.254 0.496 0.833 0.667 CB 1.588 25 residues pruned to eliminate duplicates Z: 22 19.157 2.135 0.346 0.584 0.810 0.714 CB 1.658 22 residues pruned to eliminate duplicates Z: 19 27.298 2.202 0.328 0.743 1.000 0.833 CB 1.769 19 residues pruned to eliminate duplicates Z: 25 20.775 2.095 0.244 0.543 0.958 0.542 CB 1.627 25 residues pruned to eliminate duplicates Z: 22 28.744 2.163 0.463 0.632 1.000 0.619 CB 1.751 22 residues pruned to eliminate duplicates Z: 23 26.871 2.192 0.400 0.599 0.955 0.682 CB 1.779 23 residues pruned to eliminate duplicates Z: 27 20.096 2.085 0.247 0.512 0.923 0.654 CB 1.623 27 residues pruned to eliminate duplicates Z: 34 27.158 2.099 0.373 0.608 0.909 0.576 CB 1.629 53 residues pruned to eliminate duplicates Z: 34 28.240 2.092 0.455 0.623 0.909 0.606 CB 1.582 34 residues pruned to eliminate duplicates Z: 43 29.486 2.024 0.433 0.491 0.976 0.571 CB 1.622 40 residues pruned to eliminate duplicates Z: 12 13.314 1.938 0.651 0.619 0.818 0.727 CA 1.370 Z: 12 15.929 1.918 0.893 0.658 0.909 0.455 CA 1.258 12 residues pruned to eliminate duplicates Z: 9 20.108 2.114 0.720 0.858 1.000 0.375 CB 1.440 9 residues pruned to eliminate duplicates Z: 9 21.327 2.084 0.892 0.776 1.000 0.500 CA 1.498 12 residues pruned to eliminate duplicates Z: 10 20.906 2.089 0.910 0.837 1.000 0.667 CA 1.307 9 residues pruned to eliminate duplicates Z: 9 24.121 2.232 0.960 0.864 1.000 0.625 CA 1.429 10 residues pruned to eliminate duplicates Z: 9 25.956 2.261 1.094 0.877 1.000 0.875 CA 1.408 9 residues pruned to eliminate duplicates Z: 10 20.955 2.074 0.919 0.833 1.000 0.556 CA 1.316 10 residues pruned to eliminate duplicates Z: 10 14.962 1.990 0.966 0.798 0.889 0.667 CA 1.104 10 residues pruned to eliminate duplicates Z: 48 38.545 2.148 0.617 0.645 0.915 0.660 CB 1.545 56 residues pruned to eliminate duplicates Z: 49 36.156 2.111 0.623 0.628 0.917 0.667 CB 1.474 49 residues pruned to eliminate duplicates Z: 47 32.051 2.082 0.564 0.636 0.826 0.630 CB 1.547 47 residues pruned to eliminate duplicates Z: 42 28.516 2.064 0.436 0.573 0.951 0.610 CB 1.472 42 residues pruned to eliminate duplicates Z: 45 38.066 2.155 0.552 0.682 0.932 0.682 CB 1.558 45 residues pruned to eliminate duplicates Z: 47 40.710 2.155 0.635 0.661 0.935 0.674 CB 1.571 47 residues pruned to eliminate duplicates Z: 26 26.844 2.175 0.571 0.692 0.960 0.560 CB 1.373 26 residues pruned to eliminate duplicates Z: 45 41.099 2.162 0.719 0.690 0.909 0.614 CB 1.541 45 residues pruned to eliminate duplicates Z: 45 39.012 2.158 0.682 0.709 0.909 0.705 CB 1.474 45 residues pruned to eliminate duplicates Z: 48 34.695 2.146 0.615 0.661 0.851 0.596 CB 1.478 48 residues pruned to eliminate duplicates Z: 47 36.398 2.140 0.668 0.665 0.891 0.652 CB 1.448 47 residues pruned to eliminate duplicates Z: 47 36.369 2.149 0.544 0.673 0.935 0.696 CB 1.474 47 residues pruned to eliminate duplicates Z: 16 26.317 2.308 0.718 0.826 0.933 0.667 CB 1.385 16 residues pruned to eliminate duplicates Z: 48 39.621 2.110 0.648 0.652 0.957 0.660 CB 1.507 46 residues pruned to eliminate duplicates Z: 18 26.812 2.145 0.611 0.906 1.000 0.647 CB 1.338 18 residues pruned to eliminate duplicates Z: 54 35.069 2.023 0.602 0.606 0.943 0.642 CB 1.424 50 residues pruned to eliminate duplicates Z: 17 28.680 2.203 0.734 0.881 1.000 0.625 CB 1.359 17 residues pruned to eliminate duplicates Z: 48 38.946 2.134 0.687 0.679 0.957 0.553 CB 1.398 53 residues pruned to eliminate duplicates Z: 15 33.681 2.391 0.984 0.939 0.929 0.714 CB 1.420 15 residues pruned to eliminate duplicates Z: 46 38.186 2.153 0.654 0.678 0.911 0.533 CB 1.490 46 residues pruned to eliminate duplicates Z: 45 43.692 2.156 0.644 0.707 1.000 0.727 CB 1.540 47 residues pruned to eliminate duplicates Z: 18 27.378 2.172 0.798 0.820 0.941 0.412 CB 1.369 18 residues pruned to eliminate duplicates Z: 49 34.987 2.094 0.551 0.677 0.938 0.708 CB 1.410 49 residues pruned to eliminate duplicates Z: 46 35.026 2.145 0.504 0.669 0.933 0.600 CB 1.483 46 residues pruned to eliminate duplicates Z: 46 38.440 2.136 0.701 0.672 0.911 0.511 CB 1.476 46 residues pruned to eliminate duplicates Z: 46 41.605 2.151 0.701 0.687 0.933 0.600 CB 1.530 46 residues pruned to eliminate duplicates Z: 51 33.169 2.040 0.613 0.604 0.920 0.520 CB 1.403 51 residues pruned to eliminate duplicates Z: 23 25.867 2.025 0.605 0.682 0.909 0.636 CB 1.580 20 residues pruned to eliminate duplicates Z: 6 7.900 1.664 0.606 0.593 1.000 0.600 O 1.210 6 residues pruned to eliminate duplicates Z: 20 30.066 2.111 0.559 0.742 0.947 0.789 N 1.781 23 residues pruned to eliminate duplicates Z: 12 19.700 2.041 0.570 0.701 0.909 0.818 CA 1.697 12 residues pruned to eliminate duplicates Z: 45 36.946 2.164 0.597 0.700 0.909 0.545 CB 1.477 45 residues pruned to eliminate duplicates Z: 20 30.385 2.136 0.682 0.713 0.895 0.842 CB 1.788 20 residues pruned to eliminate duplicates Z: 53 32.175 2.021 0.452 0.640 0.904 0.654 CB 1.476 59 residues pruned to eliminate duplicates Z: 21 28.898 2.105 0.743 0.688 0.900 0.850 CB 1.647 21 residues pruned to eliminate duplicates Z: 24 24.955 2.041 0.487 0.646 0.913 0.609 CB 1.639 23 residues pruned to eliminate duplicates Z: 13 20.507 1.951 0.658 0.722 0.917 0.500 CB 1.633 13 residues pruned to eliminate duplicates Z: 22 29.212 2.078 0.761 0.700 0.952 0.762 CB 1.524 22 residues pruned to eliminate duplicates Z: 23 25.431 2.020 0.624 0.652 0.864 0.682 CB 1.662 23 residues pruned to eliminate duplicates Z: 7 2.880 1.557 0.451 0.219 0.667 0.167 CA 1.086 Z: 13 18.411 1.964 0.634 0.783 0.917 0.500 CB 1.408 20 residues pruned to eliminate duplicates Z: 20 30.898 2.115 0.612 0.716 1.000 0.737 CB 1.709 19 residues pruned to eliminate duplicates Z: 10 15.721 1.882 0.636 0.752 1.000 0.778 CB 1.359 8 residues pruned to eliminate duplicates Z: 11 11.906 1.817 0.172 0.744 1.000 0.600 CA 1.422 11 residues pruned to eliminate duplicates Z: 9 5.370 1.883 0.194 0.391 0.750 0.500 CB 1.264 9 residues pruned to eliminate duplicates Z: 16 16.342 1.910 0.592 0.605 0.933 0.600 N 1.345 11 residues pruned to eliminate duplicates Z: 10 13.977 1.867 0.530 0.749 0.889 0.444 CA 1.470 10 residues pruned to eliminate duplicates Z: 7 12.948 2.044 0.267 0.803 1.000 0.500 CB 1.567 7 residues pruned to eliminate duplicates Z: 13 14.948 2.096 0.292 0.587 0.917 0.417 CB 1.599 13 residues pruned to eliminate duplicates Z: 18 15.687 1.910 0.508 0.534 1.000 0.412 CB 1.277 19 residues pruned to eliminate duplicates Z: 12 15.542 2.076 0.335 0.574 1.000 0.455 CB 1.573 12 residues pruned to eliminate duplicates Z: 16 8.402 1.653 0.519 0.420 0.800 0.467 CB 1.173 16 residues pruned to eliminate duplicates Z: 13 12.827 2.132 0.282 0.632 0.833 0.583 CB 1.436 13 residues pruned to eliminate duplicates Z: 27 20.485 2.096 0.404 0.563 0.846 0.577 CB 1.518 27 residues pruned to eliminate duplicates Z: 10 14.907 2.247 0.449 0.760 0.778 0.556 CB 1.557 10 residues pruned to eliminate duplicates Z: 14 13.978 2.085 0.367 0.575 0.846 0.462 CB 1.495 13 residues pruned to eliminate duplicates Z: 10 20.193 2.150 0.603 0.881 1.000 0.444 CA 1.414 14 residues pruned to eliminate duplicates Z: 11 16.835 2.179 0.428 0.795 0.900 0.400 CB 1.468 11 residues pruned to eliminate duplicates Z: 18 13.339 1.966 0.386 0.464 0.941 0.353 CB 1.309 18 residues pruned to eliminate duplicates Z: 13 13.506 2.137 0.521 0.571 0.833 0.500 CB 1.344 13 residues pruned to eliminate duplicates Z: 28 19.128 2.068 0.439 0.542 0.815 0.593 CB 1.458 28 residues pruned to eliminate duplicates Z: 32 20.932 2.001 0.464 0.515 0.871 0.677 CB 1.452 24 residues pruned to eliminate duplicates Z: 10 28.268 2.166 0.955 0.918 1.000 0.556 CA 1.569 17 residues pruned to eliminate duplicates Z: 12 23.449 2.040 0.892 0.785 1.000 0.545 CA 1.425 12 residues pruned to eliminate duplicates Z: 13 13.651 2.010 0.499 0.569 0.917 0.583 CA 1.334 13 residues pruned to eliminate duplicates Z: 27 21.759 2.112 0.428 0.572 0.923 0.577 CB 1.430 27 residues pruned to eliminate duplicates Z: 26 23.492 2.120 0.390 0.619 0.920 0.680 CB 1.548 26 residues pruned to eliminate duplicates Z: 28 21.605 2.054 0.356 0.588 0.926 0.741 CB 1.481 28 residues pruned to eliminate duplicates Z: 33 17.244 1.932 0.350 0.504 0.844 0.625 CB 1.380 33 residues pruned to eliminate duplicates Z: 26 24.689 2.140 0.509 0.596 0.920 0.720 CB 1.517 26 residues pruned to eliminate duplicates Z: 22 16.379 2.099 0.380 0.501 0.810 0.571 CB 1.523 22 residues pruned to eliminate duplicates Z: 14 14.813 2.034 0.461 0.585 0.846 0.769 CA 1.505 14 residues pruned to eliminate duplicates Z: 12 15.563 2.106 0.456 0.685 0.909 0.727 CB 1.420 12 residues pruned to eliminate duplicates Z: 33 19.612 2.019 0.376 0.495 0.844 0.594 CB 1.485 33 residues pruned to eliminate duplicates Z: 15 13.595 1.990 0.319 0.567 0.857 0.714 CA 1.514 15 residues pruned to eliminate duplicates Z: 19 12.585 1.920 0.410 0.475 0.889 0.611 CB 1.264 19 residues pruned to eliminate duplicates 281 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 6 D: 16 E: 7 F: 18 G: 7 H: 8 I: 12 J: 11 K: 18 L: 22 M: 15 N: 9 O: 77 P: 15 Q: 24 CC for partial structure against native data = 24.23 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.470, Connect. = 0.673 for dens.mod. cycle 1 = 0.300, Contrast = 0.537, Connect. = 0.700 for dens.mod. cycle 2 = 0.300, Contrast = 0.597, Connect. = 0.734 for dens.mod. cycle 3 = 0.300, Contrast = 0.592, Connect. = 0.736 for dens.mod. cycle 4 = 0.300, Contrast = 0.591, Connect. = 0.740 for dens.mod. cycle 5 = 0.300, Contrast = 0.588, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.587, Connect. = 0.744 for dens.mod. cycle 7 = 0.300, Contrast = 0.586, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.585, Connect. = 0.747 for dens.mod. cycle 9 = 0.300, Contrast = 0.583, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2418 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: 13 26.127 2.337 0.622 0.893 1.000 0.667 CB 1.428 B: 15 27.310 2.322 0.588 0.923 1.000 0.857 CB 1.390 13 residues pruned to eliminate duplicates C: 16 25.674 2.325 0.557 0.847 1.000 0.667 CB 1.359 16 residues pruned to eliminate duplicates D: 17 25.588 2.205 0.634 0.838 1.000 0.688 CB 1.327 15 residues pruned to eliminate duplicates E: 15 27.358 2.282 0.611 0.885 1.000 0.786 CB 1.436 16 residues pruned to eliminate duplicates F: 40 25.500 2.000 0.376 0.532 0.897 0.667 CB 1.603 G: 15 26.760 2.106 0.636 0.865 0.929 0.786 CA 1.638 H: 10 16.313 2.149 0.418 0.800 0.889 0.889 CA 1.544 I: 16 25.820 2.141 0.697 0.822 0.933 0.600 CB 1.487 J: 14 21.948 2.158 0.288 0.879 1.000 1.000 CA 1.588 14 residues pruned to eliminate duplicates K: 16 24.914 2.030 0.496 0.912 1.000 0.800 CA 1.500 16 residues pruned to eliminate duplicates L: 9 16.591 2.175 0.634 0.818 0.875 0.750 CA 1.431 9 residues pruned to eliminate duplicates M: 10 16.733 2.019 0.682 0.846 1.000 0.778 CA 1.220 N: 16 24.629 2.021 0.667 0.837 0.867 0.667 CA 1.630 16 residues pruned to eliminate duplicates O: 25 13.465 1.895 0.307 0.442 0.792 0.542 CB 1.489 22 residues pruned to eliminate duplicates P: 10 16.057 2.246 0.528 0.653 1.000 0.778 CB 1.353 10 residues pruned to eliminate duplicates Q: 14 28.502 2.169 0.572 0.907 1.000 0.769 CB 1.648 15 residues pruned to eliminate duplicates R: 11 20.268 2.111 0.378 0.880 1.000 0.800 CA 1.598 S: 10 21.139 2.030 0.874 0.837 1.000 0.778 CA 1.385 10 residues pruned to eliminate duplicates T: 16 24.349 2.100 0.682 0.776 0.933 0.467 CB 1.494 16 residues pruned to eliminate duplicates U: 11 22.453 2.146 0.549 0.912 1.000 0.900 CA 1.513 10 residues pruned to eliminate duplicates V: 19 8.390 1.821 0.299 0.502 0.722 0.556 CB 1.155 W: 13 27.906 2.274 0.577 0.924 0.917 0.750 CA 1.721 13 residues pruned to eliminate duplicates X: 9 16.400 2.196 0.608 0.895 1.000 0.750 CA 1.177 9 residues pruned to eliminate duplicates Y: 20 28.164 2.140 0.608 0.721 0.947 0.632 CB 1.624 11 residues pruned to eliminate duplicates Z: 6 3.236 1.638 0.068 0.643 0.800 0.600 CB 0.904 Z: 10 19.941 2.091 0.786 0.840 1.000 0.778 CA 1.328 10 residues pruned to eliminate duplicates Z: 9 23.563 2.151 0.782 0.887 1.000 0.750 CB 1.567 Z: 22 24.893 2.054 0.482 0.650 0.905 0.714 CB 1.715 22 residues pruned to eliminate duplicates Z: 11 17.743 2.016 0.660 0.841 0.900 0.800 CA 1.389 11 residues pruned to eliminate duplicates Z: 7 3.957 1.673 1.134 0.430 0.667 0.500 N 0.730 Z: 11 19.167 2.062 0.668 0.760 0.900 0.600 CA 1.553 11 residues pruned to eliminate duplicates Z: 17 19.403 2.120 0.345 0.568 1.000 0.688 CA 1.594 17 residues pruned to eliminate duplicates Z: 18 27.770 2.263 0.377 0.781 0.941 0.765 CA 1.793 14 residues pruned to eliminate duplicates Z: 13 18.245 1.977 0.568 0.842 0.917 0.667 CB 1.381 13 residues pruned to eliminate duplicates Z: 16 20.040 2.113 0.584 0.783 0.867 0.800 CB 1.390 16 residues pruned to eliminate duplicates Z: 16 14.382 1.976 0.491 0.514 0.867 0.600 CB 1.434 Z: 13 15.425 1.969 0.516 0.563 0.917 0.750 CB 1.531 7 residues pruned to eliminate duplicates Z: 13 24.148 1.975 0.700 0.803 1.000 0.583 CA 1.593 13 residues pruned to eliminate duplicates Z: 10 13.570 1.951 0.280 0.780 1.000 0.556 CB 1.415 10 residues pruned to eliminate duplicates Z: 20 14.207 1.977 0.337 0.464 0.842 0.632 CB 1.518 20 residues pruned to eliminate duplicates Z: 6 9.477 1.879 0.209 0.767 1.000 0.800 CA 1.473 Z: 10 24.206 2.132 0.697 0.906 1.000 0.778 CA 1.587 9 residues pruned to eliminate duplicates Z: 15 25.865 2.304 0.621 0.942 0.929 0.857 CB 1.382 15 residues pruned to eliminate duplicates Z: 15 27.975 2.019 0.580 0.911 1.000 0.714 CA 1.660 Z: 6 7.962 1.876 0.646 0.491 0.800 0.800 CB 1.455 Z: 20 13.264 1.699 0.455 0.582 0.895 0.632 CB 1.272 19 residues pruned to eliminate duplicates Z: 16 21.516 2.095 0.730 0.735 0.867 0.600 CA 1.433 16 residues pruned to eliminate duplicates Z: 16 29.338 1.985 0.697 0.913 1.000 0.867 CA 1.592 15 residues pruned to eliminate duplicates Z: 13 9.541 1.726 0.335 0.487 1.000 0.667 N 1.211 12 residues pruned to eliminate duplicates Z: 9 17.449 2.182 0.556 0.871 0.875 0.875 CA 1.514 9 residues pruned to eliminate duplicates Z: 17 26.951 1.824 0.823 0.883 1.000 0.812 CA 1.465 16 residues pruned to eliminate duplicates Z: 9 10.734 1.787 0.582 0.586 0.875 0.625 CA 1.413 9 residues pruned to eliminate duplicates Z: 17 27.774 1.932 0.885 0.858 1.000 0.812 CA 1.403 16 residues pruned to eliminate duplicates Z: 20 11.776 1.978 0.071 0.561 0.895 0.579 CB 1.344 20 residues pruned to eliminate duplicates Z: 15 29.678 2.111 0.617 0.929 1.000 0.786 CA 1.626 14 residues pruned to eliminate duplicates Z: 16 22.131 2.096 0.653 0.789 0.933 0.600 CB 1.370 16 residues pruned to eliminate duplicates Z: 53 26.756 1.921 0.411 0.570 0.942 0.712 CB 1.358 54 residues pruned to eliminate duplicates Z: 20 22.105 2.121 0.450 0.679 0.842 0.737 CA 1.662 20 residues pruned to eliminate duplicates Z: 18 28.771 1.912 0.783 0.910 1.000 0.882 CA 1.452 18 residues pruned to eliminate duplicates Z: 12 22.811 2.028 0.740 0.848 1.000 0.727 CA 1.446 13 residues pruned to eliminate duplicates Z: 15 27.927 2.154 0.637 0.850 1.000 0.571 CB 1.568 15 residues pruned to eliminate duplicates Z: 26 25.402 2.065 0.620 0.575 0.920 0.520 CB 1.535 18 residues pruned to eliminate duplicates Z: 6 3.659 1.701 0.108 0.463 0.600 0.400 N 1.502 6 residues pruned to eliminate duplicates Z: 20 28.612 2.156 0.556 0.703 0.947 0.737 CA 1.717 20 residues pruned to eliminate duplicates Z: 15 25.539 2.142 0.710 0.878 0.929 0.714 CB 1.456 15 residues pruned to eliminate duplicates Z: 14 23.197 2.147 0.400 0.860 1.000 0.846 CA 1.573 14 residues pruned to eliminate duplicates Z: 21 28.161 2.133 0.620 0.695 0.950 0.800 CB 1.605 20 residues pruned to eliminate duplicates Z: 9 14.612 1.800 0.609 0.856 1.000 0.625 CA 1.315 10 residues pruned to eliminate duplicates Z: 16 10.799 1.718 0.301 0.611 0.933 0.667 CB 1.203 16 residues pruned to eliminate duplicates Z: 6 4.297 1.790 0.118 0.458 0.800 0.600 CB 1.254 5 residues pruned to eliminate duplicates Z: 10 18.563 2.101 0.474 0.880 1.000 0.778 CA 1.448 10 residues pruned to eliminate duplicates Z: 17 11.106 1.801 0.482 0.465 0.875 0.812 CB 1.232 Z: 7 3.612 1.594 -0.133 0.560 1.000 0.333 CB 1.006 Z: 20 29.533 2.161 0.756 0.737 0.842 0.737 CB 1.714 21 residues pruned to eliminate duplicates Z: 15 13.678 1.970 0.162 0.615 0.929 0.714 CA 1.542 16 residues pruned to eliminate duplicates Z: 16 23.527 2.267 0.791 0.855 0.867 0.600 CB 1.273 16 residues pruned to eliminate duplicates Z: 6 3.336 1.600 0.572 0.647 0.800 0.600 CB 0.646 6 residues pruned to eliminate duplicates Z: 9 17.464 2.286 0.465 0.883 1.000 0.750 CA 1.333 9 residues pruned to eliminate duplicates Z: 9 21.508 2.216 0.791 0.857 1.000 0.375 CB 1.412 9 residues pruned to eliminate duplicates Z: 18 26.367 2.005 0.862 0.692 0.941 0.588 CA 1.527 12 residues pruned to eliminate duplicates Z: 15 22.346 2.182 0.396 0.901 1.000 0.786 CA 1.400 15 residues pruned to eliminate duplicates Z: 15 28.023 2.112 0.728 0.804 1.000 0.714 CA 1.574 15 residues pruned to eliminate duplicates Z: 6 2.620 1.529 0.709 0.634 0.800 0.800 CB 0.494 Z: 15 15.156 2.054 0.235 0.625 1.000 0.571 CB 1.419 15 residues pruned to eliminate duplicates Z: 16 9.715 1.882 0.558 0.348 0.800 0.600 CB 1.261 15 residues pruned to eliminate duplicates Z: 12 14.370 1.883 0.629 0.605 0.909 0.545 CA 1.406 12 residues pruned to eliminate duplicates Z: 6 8.752 1.976 0.389 0.586 1.000 0.800 CA 1.313 6 residues pruned to eliminate duplicates Z: 8 9.928 1.924 0.537 0.498 0.857 0.571 N 1.482 8 residues pruned to eliminate duplicates Z: 11 17.085 1.971 0.530 0.844 1.000 0.700 CA 1.333 11 residues pruned to eliminate duplicates Z: 14 24.324 2.125 0.419 0.877 1.000 0.769 CA 1.625 14 residues pruned to eliminate duplicates Z: 10 21.203 1.975 0.726 0.879 1.000 0.889 CA 1.503 10 residues pruned to eliminate duplicates Z: 22 18.305 1.995 0.480 0.613 0.810 0.714 CB 1.502 22 residues pruned to eliminate duplicates Z: 11 22.694 2.010 0.828 0.851 1.000 0.600 CA 1.446 11 residues pruned to eliminate duplicates Z: 16 26.346 2.122 0.640 0.769 1.000 0.667 CA 1.541 16 residues pruned to eliminate duplicates Z: 11 20.167 2.078 0.719 0.852 0.900 0.800 CB 1.467 11 residues pruned to eliminate duplicates Z: 17 29.662 1.882 1.005 0.897 1.000 0.562 CB 1.406 17 residues pruned to eliminate duplicates Z: 11 9.414 1.831 0.422 0.515 0.900 0.700 CA 1.252 Z: 11 14.409 1.905 0.360 0.878 0.900 0.800 CB 1.417 11 residues pruned to eliminate duplicates Z: 10 23.334 2.160 0.779 0.912 0.889 0.556 CA 1.612 10 residues pruned to eliminate duplicates Z: 20 20.866 1.971 0.837 0.626 0.789 0.526 CB 1.487 20 residues pruned to eliminate duplicates Z: 7 11.866 1.902 0.749 0.860 1.000 0.500 CA 1.071 Z: 6 18.192 2.088 0.786 0.857 1.000 1.000 N 1.608 13 residues pruned to eliminate duplicates Z: 15 5.258 1.701 0.141 0.447 0.786 0.571 CB 0.973 9 residues pruned to eliminate duplicates Z: 16 26.698 2.075 0.622 0.807 1.000 0.533 CB 1.567 16 residues pruned to eliminate duplicates Z: 10 19.371 2.133 0.284 0.862 1.000 0.667 N 1.732 10 residues pruned to eliminate duplicates Z: 10 19.537 2.021 0.937 0.867 1.000 0.778 CB 1.217 10 residues pruned to eliminate duplicates Z: 12 20.512 2.116 0.440 0.871 0.909 0.636 CB 1.628 12 residues pruned to eliminate duplicates Z: 16 22.433 2.120 0.589 0.729 0.933 0.733 CA 1.500 16 residues pruned to eliminate duplicates Z: 11 19.589 1.894 0.806 0.856 1.000 0.500 CB 1.335 Z: 6 3.514 1.929 -0.206 0.765 1.000 1.000 CB 0.811 Z: 24 23.660 2.137 0.494 0.603 0.913 0.652 CB 1.534 24 residues pruned to eliminate duplicates Z: 10 11.842 1.826 0.309 0.784 1.000 0.667 CB 1.286 10 residues pruned to eliminate duplicates Z: 7 2.794 1.644 -0.163 0.360 0.833 0.500 CB 1.157 Z: 16 25.331 2.069 0.646 0.806 1.000 0.667 CA 1.470 16 residues pruned to eliminate duplicates Z: 16 27.806 1.928 0.851 0.924 1.000 0.667 CB 1.413 16 residues pruned to eliminate duplicates Z: 24 21.464 2.092 0.367 0.652 0.913 0.696 CA 1.489 24 residues pruned to eliminate duplicates Z: 6 5.884 1.850 0.222 0.445 0.800 0.400 O 1.540 6 residues pruned to eliminate duplicates Z: 22 24.234 2.143 0.318 0.676 1.000 0.714 CB 1.593 22 residues pruned to eliminate duplicates Z: 9 13.165 1.718 0.831 0.844 1.000 0.875 CB 1.101 9 residues pruned to eliminate duplicates Z: 14 23.730 2.365 0.261 0.910 1.000 1.000 CB 1.565 14 residues pruned to eliminate duplicates Z: 9 23.717 2.256 0.921 0.882 1.000 0.750 CA 1.400 10 residues pruned to eliminate duplicates Z: 8 12.865 2.096 0.403 0.600 0.857 0.714 N 1.755 8 residues pruned to eliminate duplicates Z: 32 19.160 1.975 0.423 0.483 0.903 0.581 CB 1.380 32 residues pruned to eliminate duplicates Z: 15 27.355 2.265 0.684 0.925 1.000 0.643 CB 1.346 15 residues pruned to eliminate duplicates Z: 13 12.650 2.111 0.323 0.557 0.833 0.750 CB 1.485 13 residues pruned to eliminate duplicates Z: 16 13.840 1.913 0.360 0.453 0.933 0.533 CA 1.544 16 residues pruned to eliminate duplicates Z: 6 5.493 1.472 0.602 0.608 0.800 0.600 O 1.174 Z: 6 2.292 1.578 0.076 0.476 0.600 0.600 CB 1.031 Z: 14 23.516 2.106 0.500 0.835 1.000 0.692 CA 1.547 14 residues pruned to eliminate duplicates Z: 6 9.640 1.882 0.320 0.759 1.000 0.600 CA 1.379 6 residues pruned to eliminate duplicates Z: 16 15.529 1.825 0.423 0.647 1.000 0.733 CA 1.346 21 residues pruned to eliminate duplicates Z: 7 10.933 1.839 0.642 0.821 1.000 0.667 CA 1.120 7 residues pruned to eliminate duplicates Z: 28 20.792 1.985 0.372 0.620 0.963 0.630 CA 1.362 28 residues pruned to eliminate duplicates Z: 14 22.997 2.153 0.326 0.905 1.000 1.000 CA 1.591 14 residues pruned to eliminate duplicates Z: 7 9.502 1.679 0.677 0.844 0.833 0.500 CA 1.230 Z: 6 5.906 1.687 0.939 0.602 0.800 0.600 N 0.917 Z: 17 25.679 1.869 0.679 0.891 1.000 0.750 CB 1.471 17 residues pruned to eliminate duplicates Z: 14 22.043 2.160 0.264 0.914 1.000 0.923 CA 1.583 14 residues pruned to eliminate duplicates Z: 11 11.751 1.795 0.281 0.828 0.900 0.700 CB 1.352 11 residues pruned to eliminate duplicates Z: 16 27.387 2.095 0.657 0.863 1.000 0.733 CA 1.494 16 residues pruned to eliminate duplicates Z: 20 15.465 1.928 0.561 0.428 0.842 0.526 CA 1.508 20 residues pruned to eliminate duplicates Z: 15 26.539 2.159 0.791 0.825 0.929 0.571 CA 1.490 15 residues pruned to eliminate duplicates Z: 12 5.010 1.918 0.126 0.293 0.727 0.364 CB 1.213 Z: 6 4.435 1.584 0.130 0.585 1.000 0.600 CB 1.021 Z: 7 6.684 1.813 0.679 0.508 0.833 0.667 CB 1.068 Z: 10 16.208 2.044 0.374 0.902 1.000 0.889 CA 1.372 10 residues pruned to eliminate duplicates Z: 11 15.161 2.017 0.585 0.821 0.900 0.800 CB 1.262 11 residues pruned to eliminate duplicates Z: 7 3.323 1.608 -0.005 0.388 0.833 0.667 CA 1.146 Z: 7 10.780 1.580 0.654 0.821 1.000 1.000 CB 1.275 8 residues pruned to eliminate duplicates Z: 11 19.845 1.930 0.929 0.853 0.900 0.800 CB 1.385 11 residues pruned to eliminate duplicates Z: 12 14.408 1.684 0.360 0.834 1.000 0.636 CB 1.422 12 residues pruned to eliminate duplicates Z: 7 3.753 1.566 0.598 0.289 0.667 0.333 N 1.164 7 residues pruned to eliminate duplicates Z: 6 4.344 1.829 0.731 0.291 0.800 0.800 CB 0.970 Z: 16 25.952 2.067 0.738 0.782 1.000 0.867 CB 1.455 16 residues pruned to eliminate duplicates Z: 10 5.282 1.781 0.406 0.446 0.778 0.778 CB 0.955 Z: 15 6.937 1.769 0.412 0.433 0.714 0.286 CB 1.114 21 residues pruned to eliminate duplicates Z: 19 26.274 2.083 0.584 0.699 0.944 0.611 CA 1.658 19 residues pruned to eliminate duplicates Z: 25 18.898 1.993 0.583 0.497 0.833 0.625 CB 1.472 25 residues pruned to eliminate duplicates Z: 11 14.139 1.890 0.295 0.840 1.000 0.700 CA 1.363 11 residues pruned to eliminate duplicates Z: 12 13.363 1.920 0.438 0.594 0.909 0.727 CB 1.468 9 residues pruned to eliminate duplicates Z: 14 7.914 1.834 0.348 0.465 0.769 0.538 CB 1.197 14 residues pruned to eliminate duplicates Z: 12 21.305 1.974 0.695 0.867 0.909 0.727 CA 1.544 12 residues pruned to eliminate duplicates Z: 7 4.103 1.674 0.382 0.600 0.833 0.667 CB 0.790 Z: 15 20.171 2.205 0.508 0.885 0.929 0.929 CB 1.260 15 residues pruned to eliminate duplicates Z: 7 6.491 1.735 0.378 0.665 0.833 0.833 N 1.141 7 residues pruned to eliminate duplicates Z: 16 13.950 1.820 0.802 0.570 0.933 0.667 CB 1.100 12 residues pruned to eliminate duplicates Z: 7 3.000 1.405 0.193 0.309 0.833 0.500 N 1.084 Z: 8 5.419 1.841 0.056 0.453 0.857 0.571 CB 1.290 6 residues pruned to eliminate duplicates Z: 8 3.068 1.794 -0.245 0.464 0.714 0.286 N 1.244 Z: 24 22.846 2.128 0.450 0.625 0.913 0.652 CB 1.503 24 residues pruned to eliminate duplicates Z: 8 9.223 1.661 0.693 0.708 1.000 1.000 CB 1.026 Z: 12 16.347 1.799 0.375 0.819 1.000 0.636 CA 1.510 12 residues pruned to eliminate duplicates Z: 7 8.015 1.994 0.491 0.553 0.833 0.500 CB 1.254 14 residues pruned to eliminate duplicates Z: 7 7.485 1.836 -0.031 0.609 1.000 0.833 N 1.548 Z: 17 28.990 1.891 0.968 0.897 1.000 0.500 CA 1.394 17 residues pruned to eliminate duplicates Z: 8 10.794 1.896 0.769 0.862 0.857 0.571 CA 1.042 8 residues pruned to eliminate duplicates Z: 6 3.160 1.717 0.354 0.693 1.000 0.800 CB 0.510 Z: 10 3.414 1.674 -0.038 0.388 0.778 0.444 N 1.023 Z: 16 26.319 2.114 0.691 0.804 1.000 0.600 CB 1.458 16 residues pruned to eliminate duplicates Z: 10 4.073 1.654 0.673 0.250 0.667 0.444 CB 0.981 6 residues pruned to eliminate duplicates Z: 10 24.870 2.125 0.966 0.885 1.000 0.778 CA 1.433 10 residues pruned to eliminate duplicates Z: 6 2.531 1.381 0.199 0.414 0.800 0.600 CA 0.934 Z: 15 25.520 2.111 0.568 0.872 0.929 0.786 CA 1.616 15 residues pruned to eliminate duplicates Z: 8 7.931 1.707 0.335 0.855 0.857 0.714 CA 1.133 8 residues pruned to eliminate duplicates Z: 21 25.318 2.124 0.625 0.612 0.900 0.600 CB 1.639 23 residues pruned to eliminate duplicates Z: 14 39.281 2.222 1.051 0.888 1.000 0.692 CB 1.723 15 residues pruned to eliminate duplicates Z: 7 11.500 1.841 0.817 0.855 0.833 0.667 CA 1.242 7 residues pruned to eliminate duplicates 6 1.372 1.547 0.526 0.634 0.800 0.600 CB 0.286 ? Z: 6 3.902 1.756 0.181 0.343 0.800 0.600 O 1.248 Z: 13 10.417 2.024 0.138 0.515 0.917 0.667 CB 1.403 13 residues pruned to eliminate duplicates Z: 10 12.052 1.930 0.347 0.801 0.889 0.333 CB 1.337 10 residues pruned to eliminate duplicates Z: 12 26.555 2.019 0.872 0.896 1.000 0.818 CB 1.516 12 residues pruned to eliminate duplicates Z: 7 7.949 1.873 0.500 0.503 0.833 0.500 CB 1.382 Z: 19 21.755 1.972 0.640 0.664 0.944 0.611 CA 1.442 19 residues pruned to eliminate duplicates Z: 28 15.036 1.831 0.301 0.506 0.852 0.704 CB 1.417 28 residues pruned to eliminate duplicates Z: 7 4.964 1.659 0.259 0.546 1.000 0.833 CB 0.928 Z: 12 14.297 1.790 0.558 0.731 1.000 0.545 CB 1.255 12 residues pruned to eliminate duplicates Z: 11 6.085 1.641 0.322 0.463 0.800 0.500 CB 1.151 10 residues pruned to eliminate duplicates Z: 7 5.853 1.661 0.330 0.531 0.833 0.667 CB 1.260 8 residues pruned to eliminate duplicates Z: 21 15.876 1.863 0.467 0.588 0.900 0.700 CB 1.327 21 residues pruned to eliminate duplicates Z: 11 9.876 1.745 0.892 0.406 0.800 0.500 N 1.306 11 residues pruned to eliminate duplicates Z: 9 15.330 1.931 0.414 0.825 1.000 0.750 CA 1.499 9 residues pruned to eliminate duplicates Z: 11 13.005 1.891 0.550 0.816 0.800 0.600 CB 1.333 10 residues pruned to eliminate duplicates Z: 8 8.651 1.900 1.133 0.512 0.714 0.429 CB 1.116 8 residues pruned to eliminate duplicates Z: 6 4.829 1.448 0.405 0.461 1.000 0.800 CB 1.104 Z: 12 13.665 1.661 0.561 0.811 1.000 0.727 CB 1.212 12 residues pruned to eliminate duplicates Z: 11 17.384 1.841 0.608 0.871 1.000 0.800 CB 1.354 11 residues pruned to eliminate duplicates Z: 7 10.817 1.855 0.760 0.853 0.833 0.500 CA 1.199 7 residues pruned to eliminate duplicates Z: 10 12.629 2.030 0.299 0.710 0.889 0.778 CB 1.484 12 residues pruned to eliminate duplicates Z: 17 14.947 1.824 0.345 0.642 0.938 0.812 CB 1.423 16 residues pruned to eliminate duplicates Z: 8 2.582 1.632 0.169 0.460 0.857 0.571 CB 0.622 Z: 11 21.561 2.055 0.678 0.831 1.000 0.700 N 1.485 11 residues pruned to eliminate duplicates Z: 17 11.477 1.812 0.411 0.596 0.875 0.562 CB 1.170 17 residues pruned to eliminate duplicates Z: 9 5.232 1.418 0.213 0.665 0.875 0.625 O 1.055 Z: 10 16.004 1.879 0.952 0.568 0.889 0.778 CB 1.532 10 residues pruned to eliminate duplicates Z: 6 5.896 1.471 0.549 0.458 1.000 0.800 CB 1.207 Z: 6 3.719 1.765 0.440 0.632 0.800 0.600 CB 0.723 6 residues pruned to eliminate duplicates Z: 6 11.356 1.851 0.633 0.793 1.000 0.600 CA 1.299 6 residues pruned to eliminate duplicates Z: 13 5.331 1.530 0.269 0.488 0.833 0.500 CB 0.963 13 residues pruned to eliminate duplicates Z: 8 5.470 1.666 0.676 0.663 0.857 0.571 CB 0.743 8 residues pruned to eliminate duplicates Z: 7 7.021 1.762 0.182 0.763 1.000 0.667 CA 1.089 7 residues pruned to eliminate duplicates Z: 19 16.975 1.958 0.426 0.537 1.000 0.722 CB 1.382 19 residues pruned to eliminate duplicates Z: 6 12.833 1.785 0.659 0.832 1.000 0.800 O 1.455 6 residues pruned to eliminate duplicates Z: 10 3.764 1.601 -0.249 0.646 0.889 0.556 CB 1.024 13 residues pruned to eliminate duplicates Z: 11 6.864 1.773 0.242 0.349 0.900 0.700 CB 1.289 7 residues pruned to eliminate duplicates Z: 10 18.063 2.042 0.553 0.883 0.889 0.889 CA 1.545 10 residues pruned to eliminate duplicates Z: 13 14.769 2.036 0.483 0.609 0.917 0.833 CB 1.390 13 residues pruned to eliminate duplicates Z: 8 3.286 1.543 -0.143 0.603 1.000 0.857 N 0.852 Z: 36 18.730 1.918 0.308 0.463 0.886 0.686 CB 1.480 36 residues pruned to eliminate duplicates Z: 10 8.288 1.737 0.436 0.577 1.000 0.556 CB 1.028 Z: 6 4.153 1.704 0.264 0.478 0.800 0.600 CB 1.102 Z: 9 5.155 1.616 0.223 0.381 0.875 0.500 CB 1.195 9 residues pruned to eliminate duplicates Z: 6 5.618 1.802 0.113 0.822 1.000 0.800 CB 0.948 8 residues pruned to eliminate duplicates 6 1.779 1.323 -0.022 0.351 1.000 0.600 CB 0.722 ? Z: 15 26.040 2.083 0.650 0.882 0.929 0.714 CA 1.577 15 residues pruned to eliminate duplicates Z: 6 2.433 1.673 0.433 0.100 0.800 0.400 CB 0.946 Z: 20 21.625 1.989 0.564 0.682 0.947 0.684 CB 1.424 20 residues pruned to eliminate duplicates Z: 7 3.138 1.605 -0.023 0.551 0.833 0.500 CB 0.933 Z: 15 20.341 2.121 0.577 0.701 0.929 0.429 CB 1.458 15 residues pruned to eliminate duplicates Z: 24 19.005 2.047 0.657 0.558 0.870 0.652 CB 1.269 24 residues pruned to eliminate duplicates Z: 10 4.978 1.984 -0.092 0.403 0.778 0.667 CB 1.311 10 residues pruned to eliminate duplicates Z: 15 33.946 2.105 0.906 0.905 1.000 0.714 CA 1.609 15 residues pruned to eliminate duplicates Z: 13 12.484 1.609 0.618 0.779 0.917 0.833 CB 1.181 13 residues pruned to eliminate duplicates Z: 6 3.459 1.630 0.026 0.581 0.800 0.600 CB 1.069 Z: 6 9.403 1.890 0.444 0.500 1.000 0.800 CB 1.541 5 residues pruned to eliminate duplicates Z: 14 19.578 2.080 0.692 0.737 0.769 0.692 CB 1.621 14 residues pruned to eliminate duplicates Z: 9 2.188 1.481 0.202 0.272 0.625 0.500 CB 0.901 Z: 7 7.080 1.605 0.695 0.412 1.000 0.500 CB 1.165 Z: 9 3.384 1.510 0.233 0.386 0.875 0.625 CB 0.830 Z: 7 5.915 1.907 0.259 0.344 0.833 0.833 CA 1.430 7 residues pruned to eliminate duplicates Z: 7 4.199 1.825 0.112 0.554 1.000 0.500 CB 0.801 Z: 7 3.914 1.500 0.133 0.393 1.000 0.500 CB 1.052 Z: 6 2.307 1.684 0.056 0.562 0.800 0.800 CB 0.683 Z: 7 10.659 1.997 0.143 0.762 1.000 0.500 CB 1.510 Z: 8 6.432 1.654 0.527 0.425 0.857 0.429 CB 1.214 Z: 17 13.096 1.963 0.518 0.502 0.875 0.688 CB 1.253 17 residues pruned to eliminate duplicates Z: 9 12.093 1.919 0.589 0.826 0.875 0.750 CB 1.208 9 residues pruned to eliminate duplicates Z: 8 3.435 1.231 0.743 0.204 0.857 0.429 N 1.003 Z: 12 15.569 1.988 0.390 0.805 0.909 0.727 CA 1.432 12 residues pruned to eliminate duplicates Z: 9 28.562 2.222 1.100 0.922 1.000 0.875 CA 1.522 10 residues pruned to eliminate duplicates Z: 18 11.986 1.862 0.638 0.467 0.824 0.647 CB 1.197 18 residues pruned to eliminate duplicates Z: 18 16.578 2.055 0.286 0.616 0.941 0.882 CB 1.448 18 residues pruned to eliminate duplicates Z: 11 8.049 1.793 0.537 0.491 0.700 0.500 N 1.331 11 residues pruned to eliminate duplicates Z: 13 30.142 2.155 0.924 0.875 0.917 0.500 CB 1.665 13 residues pruned to eliminate duplicates Z: 10 13.512 2.007 0.741 0.582 0.889 0.556 CA 1.340 10 residues pruned to eliminate duplicates Z: 10 20.664 2.041 0.572 0.914 1.000 0.778 CB 1.519 10 residues pruned to eliminate duplicates 6 1.700 1.115 0.394 0.336 0.800 0.400 N 0.731 ? 7 1.302 1.641 0.457 0.487 1.000 0.500 CB 0.225 ? Using tripeptides from previous cycle as seeds Z: 9 17.050 2.240 0.323 0.889 1.000 0.875 CA 1.465 9 residues pruned to eliminate duplicates Z: 36 29.891 1.977 0.557 0.635 0.914 0.714 CA 1.581 31 residues pruned to eliminate duplicates Z: 11 17.858 2.007 0.505 0.857 1.000 0.600 CA 1.378 11 residues pruned to eliminate duplicates Z: 25 14.779 1.882 0.738 0.466 0.750 0.542 CB 1.273 26 residues pruned to eliminate duplicates Z: 10 21.374 2.192 0.688 0.897 0.889 0.778 CA 1.550 10 residues pruned to eliminate duplicates Z: 14 11.537 1.900 0.613 0.604 0.769 0.462 CB 1.229 14 residues pruned to eliminate duplicates Z: 11 22.367 2.091 0.891 0.796 0.900 0.600 CA 1.534 11 residues pruned to eliminate duplicates Z: 24 20.663 1.990 0.795 0.601 0.826 0.565 CB 1.327 23 residues pruned to eliminate duplicates 6 1.235 1.274 0.278 0.444 1.000 1.000 N 0.359 ? Z: 8 5.225 1.509 0.387 0.440 1.000 0.429 CB 1.003 8 residues pruned to eliminate duplicates Z: 13 17.063 1.930 0.621 0.613 1.000 0.667 CB 1.414 12 residues pruned to eliminate duplicates Z: 6 2.869 1.386 0.408 0.495 0.600 0.400 CA 1.102 5 residues pruned to eliminate duplicates Z: 6 15.088 1.980 1.109 0.829 1.000 0.600 CA 1.216 7 residues pruned to eliminate duplicates Z: 7 9.900 1.893 0.690 0.750 0.833 0.333 CA 1.212 7 residues pruned to eliminate duplicates Z: 9 6.554 1.626 0.612 0.423 0.875 0.125 CA 1.095 9 residues pruned to eliminate duplicates Z: 8 8.492 1.578 0.828 0.852 0.857 0.429 N 0.960 7 residues pruned to eliminate duplicates Z: 8 9.742 1.571 0.957 0.880 0.857 0.571 CA 1.013 8 residues pruned to eliminate duplicates Z: 6 4.794 1.853 -0.113 0.598 1.000 0.600 CB 1.188 5 residues pruned to eliminate duplicates Z: 6 5.086 1.854 0.054 0.444 1.000 0.800 N 1.234 5 residues pruned to eliminate duplicates Z: 18 13.385 2.000 0.346 0.523 0.882 0.588 CB 1.336 25 residues pruned to eliminate duplicates Z: 6 3.835 1.830 0.414 0.100 0.800 0.400 CA 1.381 6 residues pruned to eliminate duplicates Z: 14 8.021 1.922 0.573 0.341 0.769 0.385 CB 1.137 14 residues pruned to eliminate duplicates Z: 16 8.386 1.909 0.457 0.277 0.800 0.333 CB 1.252 16 residues pruned to eliminate duplicates Z: 10 6.787 1.999 0.438 0.305 0.667 0.444 CB 1.467 10 residues pruned to eliminate duplicates Z: 11 6.845 1.874 0.500 0.298 0.700 0.300 CB 1.379 11 residues pruned to eliminate duplicates Z: 16 11.528 1.889 0.748 0.408 0.733 0.467 CB 1.353 16 residues pruned to eliminate duplicates Z: 13 9.342 1.923 0.662 0.327 0.750 0.417 CA 1.360 13 residues pruned to eliminate duplicates Z: 6 7.728 1.814 0.286 0.505 1.000 0.600 CB 1.475 Z: 7 7.938 1.787 0.223 0.571 1.000 0.500 CB 1.384 6 residues pruned to eliminate duplicates Z: 7 8.022 1.834 0.215 0.686 1.000 0.500 CB 1.239 7 residues pruned to eliminate duplicates Z: 6 6.427 1.707 0.355 0.402 1.000 0.800 N 1.378 6 residues pruned to eliminate duplicates Z: 6 3.189 1.517 0.172 0.291 0.800 0.600 N 1.268 6 residues pruned to eliminate duplicates Z: 8 8.830 1.757 0.605 0.672 0.857 0.857 CB 1.178 8 residues pruned to eliminate duplicates Z: 13 12.062 1.841 0.498 0.574 0.917 0.667 CB 1.282 13 residues pruned to eliminate duplicates Z: 14 12.318 1.841 0.316 0.591 1.000 0.769 CB 1.293 14 residues pruned to eliminate duplicates Z: 18 11.714 1.800 0.349 0.516 1.000 0.588 CB 1.152 16 residues pruned to eliminate duplicates Z: 12 12.121 1.919 0.446 0.715 0.818 0.455 CA 1.325 12 residues pruned to eliminate duplicates Z: 14 10.195 1.740 0.382 0.657 0.923 0.462 CB 1.101 14 residues pruned to eliminate duplicates Z: 12 10.370 1.913 0.445 0.755 0.727 0.273 CB 1.239 12 residues pruned to eliminate duplicates Z: 10 16.858 1.910 0.920 0.865 0.889 0.444 CB 1.263 10 residues pruned to eliminate duplicates Z: 12 17.984 1.902 0.861 0.865 0.909 0.455 CB 1.235 12 residues pruned to eliminate duplicates Z: 15 9.640 1.747 0.626 0.549 0.786 0.500 CB 1.100 15 residues pruned to eliminate duplicates Z: 19 11.817 1.657 0.673 0.463 0.889 0.333 CB 1.173 20 residues pruned to eliminate duplicates Z: 11 14.454 1.914 0.385 0.848 1.000 0.800 CB 1.279 11 residues pruned to eliminate duplicates Z: 21 19.857 2.105 0.368 0.625 0.900 0.750 CA 1.523 21 residues pruned to eliminate duplicates Z: 18 31.474 2.340 0.553 0.709 0.941 0.706 CA 1.846 18 residues pruned to eliminate duplicates Z: 18 29.399 2.323 0.525 0.714 0.941 0.706 CA 1.762 18 residues pruned to eliminate duplicates Z: 19 27.065 2.259 0.477 0.712 0.889 0.778 CA 1.775 19 residues pruned to eliminate duplicates Z: 20 29.136 2.187 0.643 0.661 0.947 0.737 CA 1.691 20 residues pruned to eliminate duplicates Z: 14 27.248 2.198 0.535 0.906 1.000 0.846 CA 1.593 14 residues pruned to eliminate duplicates Z: 21 27.667 2.171 0.608 0.632 0.900 0.600 CA 1.740 21 residues pruned to eliminate duplicates Z: 21 28.798 2.166 0.710 0.616 0.900 0.700 CA 1.731 21 residues pruned to eliminate duplicates Z: 20 26.387 2.207 0.564 0.653 0.895 0.684 CA 1.701 20 residues pruned to eliminate duplicates Z: 21 30.596 2.140 0.770 0.684 0.900 0.600 CA 1.694 21 residues pruned to eliminate duplicates Z: 20 29.346 2.146 0.744 0.665 0.895 0.684 CA 1.726 20 residues pruned to eliminate duplicates Z: 19 34.985 2.184 0.849 0.715 1.000 0.611 CB 1.680 19 residues pruned to eliminate duplicates Z: 23 29.460 2.056 0.954 0.561 0.909 0.500 CB 1.621 23 residues pruned to eliminate duplicates Z: 20 31.347 2.187 0.889 0.677 0.895 0.474 CB 1.652 20 residues pruned to eliminate duplicates Z: 21 25.711 2.057 0.804 0.634 0.900 0.550 CB 1.518 21 residues pruned to eliminate duplicates Z: 18 44.037 2.324 0.911 0.797 1.000 0.706 CB 1.853 18 residues pruned to eliminate duplicates Z: 17 22.145 1.919 0.714 0.847 0.938 0.438 CA 1.332 17 residues pruned to eliminate duplicates Z: 21 34.449 2.029 0.815 0.774 1.000 0.600 CA 1.642 22 residues pruned to eliminate duplicates Z: 16 27.684 1.973 0.748 0.920 0.933 0.800 CA 1.563 16 residues pruned to eliminate duplicates Z: 17 30.276 1.943 0.847 0.909 1.000 0.750 N 1.497 17 residues pruned to eliminate duplicates Z: 19 21.506 1.997 0.733 0.677 0.778 0.722 CB 1.600 19 residues pruned to eliminate duplicates Z: 19 23.173 1.977 0.640 0.649 0.944 0.667 CA 1.552 19 residues pruned to eliminate duplicates Z: 19 24.834 2.018 0.733 0.695 0.889 0.722 CB 1.575 19 residues pruned to eliminate duplicates Z: 12 20.618 1.990 0.886 0.727 1.000 0.727 CA 1.350 12 residues pruned to eliminate duplicates Z: 19 23.082 1.966 0.804 0.622 0.944 0.667 CA 1.447 19 residues pruned to eliminate duplicates Z: 19 26.670 2.029 0.771 0.683 0.944 0.556 CB 1.565 19 residues pruned to eliminate duplicates Z: 19 24.468 1.992 0.800 0.618 0.944 0.556 CA 1.523 19 residues pruned to eliminate duplicates Z: 19 24.348 1.995 0.816 0.624 0.889 0.611 CA 1.586 19 residues pruned to eliminate duplicates Z: 19 25.014 2.015 0.849 0.659 0.889 0.611 CB 1.536 19 residues pruned to eliminate duplicates Z: 18 29.713 2.065 0.862 0.720 0.941 0.706 CB 1.633 18 residues pruned to eliminate duplicates Z: 18 24.399 1.946 0.835 0.824 0.824 0.529 CA 1.520 18 residues pruned to eliminate duplicates Z: 18 29.762 2.101 0.848 0.725 0.941 0.588 CB 1.612 18 residues pruned to eliminate duplicates 6 1.530 1.309 0.437 0.264 0.800 0.400 CA 0.595 ? Z: 16 27.886 2.146 0.899 0.746 0.933 0.533 CB 1.519 16 residues pruned to eliminate duplicates Z: 16 24.763 2.088 0.669 0.787 1.000 0.533 CA 1.425 16 residues pruned to eliminate duplicates Z: 21 21.586 1.983 0.583 0.641 0.900 0.550 CB 1.497 21 residues pruned to eliminate duplicates Z: 17 19.622 1.985 0.601 0.766 0.875 0.438 CA 1.393 17 residues pruned to eliminate duplicates Z: 19 21.818 2.039 0.559 0.688 0.889 0.389 CB 1.532 19 residues pruned to eliminate duplicates Z: 20 21.919 2.000 0.696 0.662 0.895 0.368 CB 1.426 20 residues pruned to eliminate duplicates Z: 19 21.463 2.038 0.692 0.686 0.833 0.278 CB 1.483 19 residues pruned to eliminate duplicates Z: 19 25.873 2.045 0.663 0.739 1.000 0.611 CB 1.447 17 residues pruned to eliminate duplicates Z: 16 30.824 2.169 0.879 0.794 1.000 0.600 CB 1.509 16 residues pruned to eliminate duplicates Z: 22 19.197 1.921 0.628 0.610 0.857 0.333 CB 1.408 22 residues pruned to eliminate duplicates Z: 20 23.830 1.991 0.671 0.718 0.947 0.579 CB 1.425 19 residues pruned to eliminate duplicates Z: 15 33.992 2.216 0.947 0.854 1.000 0.643 CB 1.554 15 residues pruned to eliminate duplicates Z: 23 23.659 1.941 0.592 0.648 0.955 0.455 CB 1.490 23 residues pruned to eliminate duplicates Z: 10 20.105 2.149 0.757 0.794 1.000 0.667 CA 1.371 9 residues pruned to eliminate duplicates Z: 9 25.073 2.301 0.937 0.894 1.000 0.750 CA 1.427 9 residues pruned to eliminate duplicates Z: 10 20.146 2.126 0.816 0.734 1.000 0.556 CA 1.409 10 residues pruned to eliminate duplicates Z: 11 20.446 2.088 0.758 0.769 1.000 0.800 CA 1.388 10 residues pruned to eliminate duplicates Z: 9 22.795 2.282 1.107 0.862 1.000 0.625 CA 1.231 9 residues pruned to eliminate duplicates Z: 11 21.811 1.974 1.118 0.794 1.000 0.500 CA 1.275 11 residues pruned to eliminate duplicates Z: 10 22.409 2.139 1.072 0.775 1.000 0.556 CA 1.321 10 residues pruned to eliminate duplicates Z: 19 18.749 2.032 0.497 0.549 0.944 0.833 CB 1.466 19 residues pruned to eliminate duplicates Z: 44 20.562 1.915 0.267 0.491 0.907 0.674 CB 1.438 44 residues pruned to eliminate duplicates Z: 19 19.492 2.012 0.461 0.557 1.000 0.778 CB 1.479 19 residues pruned to eliminate duplicates Z: 55 27.443 1.872 0.469 0.500 0.944 0.667 CB 1.438 54 residues pruned to eliminate duplicates Z: 6 5.298 1.959 0.679 0.320 0.600 0.400 CA 1.465 Z: 6 6.299 1.621 0.895 0.377 0.800 0.400 N 1.306 6 residues pruned to eliminate duplicates Z: 23 15.811 1.905 0.386 0.405 0.955 0.682 CB 1.478 23 residues pruned to eliminate duplicates Z: 23 17.466 1.945 0.399 0.520 0.955 0.727 CB 1.405 23 residues pruned to eliminate duplicates Z: 17 13.372 1.913 0.464 0.420 0.812 0.625 CA 1.597 17 residues pruned to eliminate duplicates Z: 35 23.781 2.014 0.490 0.499 0.882 0.588 CB 1.542 35 residues pruned to eliminate duplicates Z: 34 21.638 1.984 0.396 0.420 0.939 0.697 CA 1.574 34 residues pruned to eliminate duplicates Z: 13 19.164 2.062 0.550 0.541 1.000 0.750 CB 1.663 13 residues pruned to eliminate duplicates Z: 15 13.849 1.949 0.498 0.440 0.857 0.714 CB 1.573 15 residues pruned to eliminate duplicates Z: 31 22.791 2.005 0.453 0.520 0.933 0.700 CB 1.501 31 residues pruned to eliminate duplicates Z: 37 24.365 1.889 0.577 0.593 0.917 0.722 CB 1.361 37 residues pruned to eliminate duplicates Z: 13 14.253 2.015 0.348 0.463 1.000 0.750 CA 1.573 25 residues pruned to eliminate duplicates Z: 10 11.804 2.049 0.411 0.407 0.889 0.667 N 1.689 Z: 7 3.894 1.592 0.369 0.376 0.667 0.500 O 1.249 Z: 14 28.191 2.266 0.949 0.780 1.000 0.231 CB 1.383 14 residues pruned to eliminate duplicates Z: 17 22.636 2.201 0.526 0.634 1.000 0.312 CB 1.485 24 residues pruned to eliminate duplicates Z: 39 33.212 2.107 0.669 0.719 0.868 0.526 CB 1.447 39 residues pruned to eliminate duplicates Z: 13 27.369 2.361 0.788 0.930 1.000 0.667 CB 1.309 13 residues pruned to eliminate duplicates Z: 20 18.082 2.166 0.768 0.691 0.895 0.316 CB 1.016 20 residues pruned to eliminate duplicates Z: 48 35.583 2.056 0.716 0.694 0.915 0.617 CB 1.347 44 residues pruned to eliminate duplicates Z: 13 32.582 2.361 0.976 0.913 1.000 0.417 CB 1.427 13 residues pruned to eliminate duplicates Z: 42 31.303 2.118 0.626 0.673 0.854 0.561 CB 1.417 42 residues pruned to eliminate duplicates Z: 48 33.326 2.069 0.626 0.655 0.872 0.574 CB 1.433 48 residues pruned to eliminate duplicates Z: 14 26.796 2.349 0.920 0.902 0.923 0.385 CB 1.274 14 residues pruned to eliminate duplicates Z: 21 21.374 2.151 0.749 0.706 0.950 0.450 CB 1.109 21 residues pruned to eliminate duplicates Z: 34 21.861 1.912 0.634 0.606 1.000 0.394 CB 1.101 33 residues pruned to eliminate duplicates Z: 16 32.841 2.302 0.924 0.882 1.000 0.667 CB 1.386 16 residues pruned to eliminate duplicates Z: 47 33.664 2.058 0.587 0.659 0.913 0.609 CB 1.436 47 residues pruned to eliminate duplicates Z: 45 36.355 2.075 0.693 0.695 0.955 0.682 CB 1.367 45 residues pruned to eliminate duplicates Z: 47 32.703 2.041 0.659 0.646 0.935 0.500 CB 1.329 47 residues pruned to eliminate duplicates Z: 22 28.546 2.125 0.714 0.726 0.810 0.667 CB 1.723 22 residues pruned to eliminate duplicates Z: 21 32.486 2.189 0.799 0.738 0.900 0.800 CB 1.656 21 residues pruned to eliminate duplicates Z: 22 26.277 2.126 0.608 0.675 0.905 0.667 CB 1.578 22 residues pruned to eliminate duplicates Z: 19 18.125 2.070 0.510 0.535 0.944 0.722 CB 1.398 19 residues pruned to eliminate duplicates Z: 18 35.061 2.229 0.817 0.782 0.941 0.765 CB 1.740 18 residues pruned to eliminate duplicates Z: 25 23.892 2.047 0.729 0.592 0.833 0.708 CB 1.513 25 residues pruned to eliminate duplicates Z: 21 23.730 2.124 0.495 0.694 0.900 0.850 CB 1.555 21 residues pruned to eliminate duplicates Z: 23 27.757 2.064 0.735 0.659 0.864 0.636 CB 1.650 23 residues pruned to eliminate duplicates Z: 22 30.465 2.118 0.655 0.677 0.905 0.762 N 1.781 22 residues pruned to eliminate duplicates Z: 59 29.304 1.881 0.648 0.552 0.879 0.621 CB 1.342 76 residues pruned to eliminate duplicates Z: 20 29.669 2.211 0.586 0.728 0.895 0.737 CB 1.766 20 residues pruned to eliminate duplicates Z: 22 26.389 2.123 0.787 0.679 0.857 0.810 CB 1.502 22 residues pruned to eliminate duplicates Z: 18 35.388 2.262 0.653 0.782 0.941 0.882 CA 1.903 18 residues pruned to eliminate duplicates Z: 20 25.189 2.151 0.524 0.664 0.895 0.684 CB 1.692 20 residues pruned to eliminate duplicates Z: 25 23.024 2.038 0.545 0.585 0.875 0.667 CB 1.572 25 residues pruned to eliminate duplicates Z: 21 29.810 2.156 0.587 0.697 0.900 0.800 CB 1.808 21 residues pruned to eliminate duplicates Z: 22 26.706 2.128 0.548 0.643 0.905 0.667 CB 1.711 22 residues pruned to eliminate duplicates Z: 23 30.308 2.045 0.729 0.651 0.909 0.773 CA 1.746 23 residues pruned to eliminate duplicates Z: 24 31.689 1.976 0.702 0.695 1.000 0.609 CB 1.644 24 residues pruned to eliminate duplicates Z: 16 20.553 2.022 0.633 0.640 0.933 0.533 CA 1.511 16 residues pruned to eliminate duplicates Z: 17 21.538 1.994 0.579 0.664 1.000 0.438 CB 1.469 17 residues pruned to eliminate duplicates Z: 17 18.145 1.978 0.536 0.648 0.875 0.375 CB 1.486 17 residues pruned to eliminate duplicates Z: 14 12.244 1.996 0.338 0.600 0.846 0.692 CB 1.366 14 residues pruned to eliminate duplicates Z: 15 16.564 2.047 0.518 0.597 0.857 0.643 N 1.515 15 residues pruned to eliminate duplicates Z: 16 20.949 2.071 0.474 0.668 1.000 0.400 CB 1.517 16 residues pruned to eliminate duplicates Z: 19 19.002 1.971 0.595 0.510 0.944 0.500 CB 1.493 19 residues pruned to eliminate duplicates Z: 14 21.041 2.139 0.434 0.686 1.000 0.538 N 1.604 14 residues pruned to eliminate duplicates Z: 16 12.859 2.077 0.247 0.517 0.867 0.400 CB 1.453 16 residues pruned to eliminate duplicates Z: 16 20.126 2.076 0.404 0.653 1.000 0.467 CB 1.546 16 residues pruned to eliminate duplicates Z: 16 15.650 2.031 0.482 0.512 0.867 0.400 CB 1.531 16 residues pruned to eliminate duplicates Z: 17 16.504 1.983 0.439 0.560 0.938 0.438 N 1.455 17 residues pruned to eliminate duplicates Z: 17 18.770 1.992 0.429 0.585 1.000 0.562 N 1.518 15 residues pruned to eliminate duplicates Z: 11 21.685 2.103 0.626 0.913 0.900 0.600 CA 1.576 11 residues pruned to eliminate duplicates Z: 25 25.411 2.131 0.410 0.668 0.958 0.625 CB 1.542 25 residues pruned to eliminate duplicates Z: 29 20.380 2.029 0.470 0.544 0.857 0.714 CB 1.443 29 residues pruned to eliminate duplicates Z: 27 23.058 2.044 0.504 0.587 0.885 0.538 CA 1.530 27 residues pruned to eliminate duplicates Z: 24 26.187 2.160 0.609 0.616 0.913 0.565 CA 1.542 24 residues pruned to eliminate duplicates Z: 24 25.813 2.159 0.486 0.618 0.957 0.652 CB 1.568 24 residues pruned to eliminate duplicates Z: 26 21.599 2.095 0.526 0.591 0.840 0.640 CB 1.476 26 residues pruned to eliminate duplicates Z: 25 26.580 2.111 0.600 0.657 0.875 0.542 CB 1.587 25 residues pruned to eliminate duplicates Z: 9 19.771 2.274 0.687 0.887 0.750 0.625 CA 1.751 9 residues pruned to eliminate duplicates Z: 24 27.279 2.143 0.558 0.690 0.913 0.696 CB 1.568 24 residues pruned to eliminate duplicates Z: 14 17.507 1.986 0.685 0.607 0.923 0.462 CA 1.420 14 residues pruned to eliminate duplicates Z: 17 13.190 1.926 0.420 0.557 0.938 0.750 CB 1.216 17 residues pruned to eliminate duplicates Z: 29 22.781 2.060 0.539 0.548 0.893 0.679 CB 1.452 29 residues pruned to eliminate duplicates Z: 30 20.392 2.010 0.592 0.524 0.828 0.621 CB 1.397 30 residues pruned to eliminate duplicates Z: 25 24.433 2.152 0.502 0.607 0.917 0.708 CB 1.519 25 residues pruned to eliminate duplicates Z: 27 20.825 2.076 0.479 0.583 0.846 0.654 CB 1.452 27 residues pruned to eliminate duplicates Z: 18 12.681 1.966 0.318 0.497 0.882 0.706 CB 1.349 18 residues pruned to eliminate duplicates Z: 25 22.504 2.102 0.442 0.604 0.917 0.708 CB 1.497 25 residues pruned to eliminate duplicates Z: 6 4.189 1.623 0.365 0.374 1.000 0.800 CA 0.968 6 residues pruned to eliminate duplicates Z: 16 12.841 1.899 0.481 0.579 0.867 0.667 CB 1.261 16 residues pruned to eliminate duplicates Z: 13 11.583 2.070 0.331 0.628 0.750 0.667 CB 1.435 13 residues pruned to eliminate duplicates 300 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 7 D: 7 E: 18 F: 7 G: 7 H: 12 I: 11 J: 18 K: 22 L: 19 M: 55 N: 78 O: 24 CC for partial structure against native data = 26.60 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 10 used as input for final density modification = 0.300, Contrast = 0.467, Connect. = 0.678 for dens.mod. cycle 1 = 0.300, Contrast = 0.533, Connect. = 0.704 for dens.mod. cycle 2 = 0.300, Contrast = 0.601, Connect. = 0.738 for dens.mod. cycle 3 = 0.300, Contrast = 0.597, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.597, Connect. = 0.742 for dens.mod. cycle 5 = 0.300, Contrast = 0.595, Connect. = 0.743 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 = 0.593, Connect. = 0.749 for dens.mod. cycle 9 TimeTaking 464.15