++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:43:48 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: ./2nyh-1.7-parrot-noncs/2nyh-1.7-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2nyh-1.7-parrot-noncs/2nyh-1.7-parrot-noncs.ins Phases from ./2nyh-1.7-parrot-noncs/2nyh-1.7-parrot-noncs.phi Native data from ./2nyh-1.7-parrot-noncs/2nyh-1.7-parrot-noncs.hkl Listing output to ./2nyh-1.7-parrot-noncs/2nyh-1.7-parrot-noncs.lst Phases output to ./2nyh-1.7-parrot-noncs/2nyh-1.7-parrot-noncs.phs Poly-Ala trace output to ./2nyh-1.7-parrot-noncs/2nyh-1.7-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 2 2 21 Allowed origin shift code: 5 30388 Reflections read from file ./2nyh-1.7-parrot-noncs/2nyh-1.7-parrot-noncs.phi 30388 Reflections read from file ./2nyh-1.7-parrot-noncs/2nyh-1.7-parrot-noncs.hkl 30388 Unique data, highest resolution = 1.700 Angstroms Anisotropic scaling: intensities multiplied by -0.000039h^2 +0.000105k^2 -0.000054l^2 +0.000000kl +0.000000hl +0.000000hk 389 Reflections with d > 1.900 and 0 in range 1.900 > d > 1.700 added Density sharpening factor set to 1.20 Fourier grid = 128 x 256 x 39 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.675 = 0.163, Contrast = 0.052, Connect. = 0.554 for dens.mod. cycle 1 = 0.174, Contrast = 0.154, Connect. = 0.585 for dens.mod. cycle 2 = 0.186, Contrast = 0.217, Connect. = 0.623 for dens.mod. cycle 3 = 0.203, Contrast = 0.267, Connect. = 0.644 for dens.mod. cycle 4 = 0.225, Contrast = 0.317, Connect. = 0.659 for dens.mod. cycle 5 = 0.242, Contrast = 0.362, Connect. = 0.667 for dens.mod. cycle 6 = 0.257, Contrast = 0.400, Connect. = 0.676 for dens.mod. cycle 7 = 0.271, Contrast = 0.432, Connect. = 0.684 for dens.mod. cycle 8 = 0.282, Contrast = 0.461, Connect. = 0.690 for dens.mod. cycle 9 = 0.291, Contrast = 0.483, Connect. = 0.697 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2512 peaks > 0.5 sigma used to seed fragment search Space for about 305 unique residues taking solvent into account 334 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.064 1.634 0.265 0.594 0.833 0.500 CB 1.097 B: 13 16.093 1.774 0.749 0.830 0.917 0.667 CB 1.228 C: 15 7.898 1.652 0.479 0.437 0.857 0.357 CB 1.076 7 residues pruned to eliminate duplicates D: 11 16.684 1.853 0.757 0.851 1.000 1.000 CB 1.199 11 residues pruned to eliminate duplicates E: 10 8.786 1.677 0.497 0.560 0.889 0.667 CA 1.238 10 residues pruned to eliminate duplicates F: 6 9.344 1.570 0.794 0.843 1.000 0.800 C 1.105 G: 16 15.640 1.669 0.541 0.764 1.000 0.667 CB 1.243 16 residues pruned to eliminate duplicates H: 11 7.912 1.665 0.379 0.448 0.900 0.600 CB 1.277 I: 13 9.334 1.442 0.682 0.855 0.917 0.750 CB 0.894 J: 10 6.786 1.422 0.377 0.628 0.889 0.556 CB 1.152 K: 6 2.002 1.278 0.341 0.353 0.600 0.600 C 1.021 L: 16 14.566 1.643 0.540 0.757 1.000 0.733 CB 1.183 13 residues pruned to eliminate duplicates M: 6 2.616 1.278 0.497 0.310 0.800 0.400 N 0.945 N: 6 2.461 1.404 0.336 0.662 1.000 0.600 CB 0.505 O: 11 9.511 1.794 0.321 0.784 1.000 0.700 CB 0.988 11 residues pruned to eliminate duplicates P: 16 17.973 1.678 0.767 0.809 1.000 0.800 CB 1.196 16 residues pruned to eliminate duplicates Q: 13 7.986 1.604 0.478 0.486 0.917 0.583 CB 1.076 9 residues pruned to eliminate duplicates R: 10 8.805 1.511 0.410 0.831 1.000 0.667 CB 1.035 11 residues pruned to eliminate duplicates S: 12 5.286 1.591 0.611 0.448 0.818 0.455 CB 0.802 T: 13 14.822 1.640 0.600 0.813 1.000 0.333 CA 1.242 U: 8 3.206 1.318 0.290 0.542 1.000 0.714 CB 0.684 V: 10 4.107 1.253 0.185 0.478 1.000 0.556 CA 0.943 W: 8 7.971 1.708 0.046 0.813 1.000 0.714 C 1.284 6 residues pruned to eliminate duplicates X: 8 2.436 1.546 0.326 0.372 0.571 0.429 CA 0.902 Y: 9 5.568 1.407 0.835 0.484 0.750 0.375 CB 1.033 Z: 6 3.867 1.371 0.489 0.788 0.800 0.800 CB 0.822 6 residues pruned to eliminate duplicates Z: 6 4.885 1.423 0.768 0.618 0.800 0.600 CB 0.971 6 1.107 1.140 0.226 0.299 0.600 0.400 CB 0.739 ? Z: 9 8.723 1.498 0.285 0.874 1.000 0.500 CA 1.166 9 residues pruned to eliminate duplicates Z: 6 3.018 1.416 0.266 0.368 0.800 0.400 N 1.084 6 residues pruned to eliminate duplicates Z: 13 10.955 1.371 0.661 0.800 1.000 0.667 CA 1.069 12 residues pruned to eliminate duplicates Z: 6 2.865 1.328 0.081 0.553 0.800 0.600 CB 1.059 Z: 6 6.168 1.843 0.478 0.726 0.800 0.600 CB 1.032 6 residues pruned to eliminate duplicates Z: 8 6.379 1.506 0.164 0.791 1.000 0.714 C 1.066 8 residues pruned to eliminate duplicates Z: 12 9.577 1.355 0.430 0.882 1.000 1.000 N 1.079 10 residues pruned to eliminate duplicates Z: 9 9.281 1.570 0.721 0.655 1.000 0.750 CB 1.052 9 residues pruned to eliminate duplicates Z: 7 6.678 1.641 0.161 0.832 0.833 0.833 C 1.290 6 residues pruned to eliminate duplicates Z: 6 2.603 1.470 0.082 0.481 0.800 0.600 C 0.932 6 residues pruned to eliminate duplicates Z: 8 5.142 1.477 0.348 0.750 0.857 0.429 CA 0.910 8 residues pruned to eliminate duplicates Z: 11 3.034 1.372 0.093 0.238 0.800 0.400 CA 1.083 10 residues pruned to eliminate duplicates Z: 9 2.526 1.502 0.208 0.308 0.750 0.500 CB 0.812 Z: 6 2.728 1.362 -0.060 0.406 1.000 0.800 CA 1.051 Z: 7 8.623 1.609 0.617 0.690 0.833 0.500 CA 1.365 7 residues pruned to eliminate duplicates Z: 17 10.991 1.422 0.410 0.823 0.875 0.750 CB 1.183 14 residues pruned to eliminate duplicates Z: 10 2.935 1.383 0.241 0.313 0.889 0.222 CB 0.789 5 residues pruned to eliminate duplicates Z: 11 8.112 1.502 0.742 0.436 1.000 0.700 CB 1.048 11 residues pruned to eliminate duplicates Z: 10 5.213 1.539 0.173 0.526 0.778 0.667 CB 1.207 10 residues pruned to eliminate duplicates Z: 13 12.249 1.453 0.703 0.806 0.917 0.750 CA 1.194 13 residues pruned to eliminate duplicates Z: 7 2.826 1.562 0.252 0.292 0.833 0.500 CB 0.895 Z: 7 3.186 1.458 0.476 0.330 0.667 0.667 CB 1.092 10 residues pruned to eliminate duplicates Z: 11 3.686 1.406 0.418 0.440 0.700 0.400 CA 0.888 7 residues pruned to eliminate duplicates Z: 18 13.641 1.495 0.668 0.837 0.941 0.588 CB 1.054 17 residues pruned to eliminate duplicates Z: 7 2.483 1.209 0.622 0.248 1.000 0.500 CB 0.691 Z: 7 6.293 1.298 0.666 0.883 0.833 0.833 N 1.031 7 residues pruned to eliminate duplicates Z: 13 9.576 1.516 0.376 0.862 1.000 0.583 CA 0.973 13 residues pruned to eliminate duplicates Z: 6 7.817 1.766 0.683 0.755 1.000 0.600 CB 0.937 6 residues pruned to eliminate duplicates 6 1.271 1.316 0.142 0.278 0.800 0.400 CB 0.608 ? Z: 13 5.727 1.641 0.269 0.448 0.833 0.500 CB 1.005 13 residues pruned to eliminate duplicates Z: 14 8.462 1.584 0.468 0.557 0.846 0.615 CA 1.129 14 residues pruned to eliminate duplicates 6 1.434 1.160 0.094 0.366 0.800 0.600 CA 0.729 ? Z: 8 5.120 1.308 0.545 0.866 1.000 0.714 CB 0.701 9 residues pruned to eliminate duplicates Z: 7 5.525 1.448 0.598 0.416 0.833 0.500 CA 1.276 7 residues pruned to eliminate duplicates Z: 20 17.813 1.655 0.713 0.692 1.000 0.632 CB 1.209 22 residues pruned to eliminate duplicates Z: 7 3.796 1.297 0.221 0.678 0.833 0.667 CA 0.997 6 1.332 1.179 0.323 0.353 0.600 0.400 C 0.746 ? Z: 13 3.499 1.155 0.219 0.479 0.833 0.500 C 0.879 Z: 6 2.252 1.502 0.222 0.229 1.000 0.600 CB 0.753 6 residues pruned to eliminate duplicates Z: 6 2.179 1.254 0.376 0.315 0.600 0.400 C 1.156 7 1.698 1.330 0.000 0.268 1.000 0.667 CA 0.678 ? Z: 7 9.268 1.667 0.430 0.869 1.000 1.000 C 1.160 7 residues pruned to eliminate duplicates Z: 11 6.554 1.273 0.706 0.533 0.900 0.300 CB 1.027 137 residues left after pruning, divided into chains as follows: A: 10 B: 9 C: 9 D: 15 E: 15 F: 7 G: 11 H: 18 I: 19 J: 24 CC for partial structure against native data = 20.72 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.418, Connect. = 0.657 for dens.mod. cycle 1 = 0.300, Contrast = 0.494, Connect. = 0.684 for dens.mod. cycle 2 = 0.300, Contrast = 0.579, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.591, Connect. = 0.735 for dens.mod. cycle 4 = 0.300, Contrast = 0.602, Connect. = 0.743 for dens.mod. cycle 5 = 0.300, Contrast = 0.608, Connect. = 0.749 for dens.mod. cycle 6 = 0.300, Contrast = 0.614, Connect. = 0.754 for dens.mod. cycle 7 = 0.300, Contrast = 0.616, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.618, Connect. = 0.761 for dens.mod. cycle 9 = 0.300, Contrast = 0.619, Connect. = 0.764 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2008 peaks > 0.5 sigma used to seed fragment search Space for about 305 unique residues taking solvent into account 336 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 31.386 2.403 0.542 0.814 0.938 0.812 CB 1.718 B: 18 25.818 2.291 0.453 0.802 0.941 0.824 CB 1.536 18 residues pruned to eliminate duplicates C: 48 41.961 2.189 0.785 0.638 0.936 0.723 CB 1.471 D: 21 30.786 2.221 0.452 0.838 1.000 0.900 CB 1.595 E: 8 25.442 2.435 0.498 0.869 1.000 0.857 C 1.925 F: 20 37.187 2.399 0.472 0.839 0.947 0.737 CA 1.905 G: 35 35.317 2.234 0.668 0.632 0.882 0.706 CB 1.626 35 residues pruned to eliminate duplicates H: 21 27.743 2.229 0.345 0.813 0.950 0.900 CB 1.659 21 residues pruned to eliminate duplicates I: 18 29.631 2.325 0.504 0.792 1.000 0.706 CB 1.591 18 residues pruned to eliminate duplicates J: 16 25.867 2.365 0.301 0.870 0.867 0.867 CA 1.828 16 residues pruned to eliminate duplicates K: 33 38.935 2.308 0.815 0.625 0.875 0.656 CB 1.668 33 residues pruned to eliminate duplicates L: 75 55.983 2.241 0.766 0.594 0.932 0.541 CB 1.612 69 residues pruned to eliminate duplicates M: 14 26.089 2.276 0.371 0.841 1.000 0.846 CA 1.729 14 residues pruned to eliminate duplicates N: 9 19.304 2.271 0.468 0.741 1.000 0.625 CB 1.650 8 residues pruned to eliminate duplicates O: 32 34.645 2.346 0.720 0.618 0.839 0.548 CB 1.645 32 residues pruned to eliminate duplicates P: 9 19.386 2.167 0.591 0.733 1.000 0.625 CB 1.612 9 residues pruned to eliminate duplicates Q: 20 45.564 2.404 0.729 0.838 1.000 0.737 CA 1.879 20 residues pruned to eliminate duplicates R: 20 40.440 2.410 0.670 0.835 0.895 0.789 CB 1.930 20 residues pruned to eliminate duplicates S: 10 17.885 2.227 0.509 0.770 0.889 0.667 CA 1.571 9 residues pruned to eliminate duplicates T: 21 32.211 2.221 0.548 0.824 1.000 0.800 CB 1.583 21 residues pruned to eliminate duplicates U: 17 22.362 2.105 0.617 0.709 0.938 0.438 CB 1.449 17 residues pruned to eliminate duplicates V: 16 25.997 2.248 0.597 0.704 0.933 0.733 CB 1.664 16 residues pruned to eliminate duplicates W: 8 28.020 2.337 0.612 0.884 1.000 0.857 CA 2.032 9 residues pruned to eliminate duplicates X: 33 36.206 2.286 0.678 0.629 0.906 0.625 CB 1.630 32 residues pruned to eliminate duplicates Y: 22 31.170 2.153 0.685 0.797 1.000 0.714 CB 1.446 22 residues pruned to eliminate duplicates Z: 8 17.438 2.136 0.516 0.860 1.000 0.571 CA 1.496 8 residues pruned to eliminate duplicates Z: 20 38.196 2.301 0.760 0.836 1.000 0.579 CB 1.620 20 residues pruned to eliminate duplicates Z: 20 41.641 2.358 0.645 0.845 1.000 0.632 CA 1.830 20 residues pruned to eliminate duplicates Z: 7 7.582 1.724 0.434 0.821 0.833 0.500 CA 1.138 Z: 18 36.048 2.354 0.577 0.841 0.941 0.765 CA 1.867 18 residues pruned to eliminate duplicates Z: 11 13.508 1.991 0.682 0.672 1.000 0.500 CB 1.088 11 residues pruned to eliminate duplicates Z: 17 19.954 2.134 0.626 0.723 0.938 0.500 CB 1.254 17 residues pruned to eliminate duplicates Z: 20 44.915 2.381 0.650 0.878 1.000 0.789 CA 1.904 20 residues pruned to eliminate duplicates Z: 10 18.432 2.006 0.419 0.896 1.000 1.000 CB 1.546 10 residues pruned to eliminate duplicates Z: 16 15.295 2.050 0.535 0.749 0.800 0.400 CB 1.257 16 residues pruned to eliminate duplicates Z: 18 42.344 2.416 0.799 0.836 0.941 0.471 CB 1.879 18 residues pruned to eliminate duplicates Z: 22 31.881 2.158 0.668 0.807 1.000 0.667 CB 1.479 22 residues pruned to eliminate duplicates Z: 32 38.094 2.281 0.611 0.670 1.000 0.613 CB 1.591 32 residues pruned to eliminate duplicates Z: 19 44.430 2.331 0.874 0.868 0.944 0.389 CB 1.855 19 residues pruned to eliminate duplicates Z: 15 36.584 2.327 0.749 0.892 0.929 0.500 CA 1.859 15 residues pruned to eliminate duplicates Z: 34 35.990 2.267 0.745 0.619 0.879 0.515 CB 1.610 34 residues pruned to eliminate duplicates Z: 18 28.385 2.419 0.204 0.829 0.941 0.706 CB 1.891 18 residues pruned to eliminate duplicates Z: 11 13.769 1.955 0.667 0.574 0.900 0.600 CA 1.382 7 residues pruned to eliminate duplicates Z: 21 29.766 2.214 0.542 0.840 0.950 0.700 CB 1.531 21 residues pruned to eliminate duplicates Z: 17 25.391 2.107 0.935 0.768 0.875 0.688 CB 1.403 17 residues pruned to eliminate duplicates Z: 20 22.417 2.166 0.255 0.898 0.895 0.789 CB 1.513 20 residues pruned to eliminate duplicates Z: 21 23.569 2.123 0.337 0.824 0.950 0.650 CB 1.476 21 residues pruned to eliminate duplicates Z: 8 12.499 2.185 0.493 0.500 0.857 0.571 CA 1.689 Z: 21 35.575 2.250 0.658 0.845 1.000 0.800 CB 1.584 21 residues pruned to eliminate duplicates Z: 17 12.993 1.856 0.487 0.674 0.875 0.750 CB 1.145 17 residues pruned to eliminate duplicates Z: 18 22.365 2.036 0.659 0.719 0.941 0.588 CB 1.399 18 residues pruned to eliminate duplicates Z: 10 5.622 1.623 0.584 0.263 0.778 0.444 CB 1.228 10 residues pruned to eliminate duplicates Z: 21 27.481 2.218 0.307 0.829 1.000 0.900 CB 1.595 21 residues pruned to eliminate duplicates Z: 49 39.311 2.199 0.539 0.616 0.938 0.542 CB 1.603 49 residues pruned to eliminate duplicates Z: 15 18.573 2.034 0.752 0.629 0.929 0.571 CB 1.329 8 residues pruned to eliminate duplicates Z: 16 32.427 2.335 0.635 0.796 1.000 0.600 CB 1.693 16 residues pruned to eliminate duplicates Z: 54 35.517 2.125 0.518 0.585 0.925 0.566 CB 1.508 65 residues pruned to eliminate duplicates Z: 18 31.838 2.275 0.623 0.796 1.000 0.824 CB 1.614 17 residues pruned to eliminate duplicates Z: 32 34.566 2.303 0.614 0.652 0.903 0.710 CB 1.604 32 residues pruned to eliminate duplicates Z: 20 37.872 2.248 0.899 0.866 0.947 0.684 CB 1.573 20 residues pruned to eliminate duplicates Z: 14 9.750 2.042 0.560 0.244 0.846 0.231 CB 1.348 14 residues pruned to eliminate duplicates Z: 64 48.660 2.250 0.688 0.625 0.905 0.587 CB 1.586 34 residues pruned to eliminate duplicates Z: 21 29.337 2.214 0.481 0.787 1.000 0.750 CB 1.554 21 residues pruned to eliminate duplicates Z: 7 6.776 1.771 0.338 0.773 0.833 0.500 CB 1.101 7 residues pruned to eliminate duplicates Z: 17 19.558 2.061 0.791 0.743 0.875 0.688 CB 1.218 17 residues pruned to eliminate duplicates Z: 38 30.935 2.177 0.623 0.590 0.865 0.405 CB 1.526 32 residues pruned to eliminate duplicates Z: 12 14.631 2.301 0.383 0.438 1.000 0.455 CB 1.478 12 residues pruned to eliminate duplicates Z: 17 36.713 2.399 0.709 0.797 1.000 0.562 CB 1.726 17 residues pruned to eliminate duplicates Z: 9 19.311 2.058 0.539 0.858 1.000 0.625 CB 1.586 9 residues pruned to eliminate duplicates Z: 6 8.715 1.590 0.707 0.813 1.000 0.800 CA 1.093 Z: 9 4.227 2.085 0.194 0.124 0.750 0.500 CB 1.283 Z: 19 23.483 2.134 0.378 0.816 1.000 0.722 CB 1.430 19 residues pruned to eliminate duplicates Z: 20 47.755 2.348 0.982 0.860 0.947 0.474 CB 1.827 20 residues pruned to eliminate duplicates Z: 18 20.054 1.994 0.826 0.772 0.824 0.353 CB 1.275 18 residues pruned to eliminate duplicates Z: 17 25.918 2.280 0.544 0.780 0.938 0.688 CB 1.535 17 residues pruned to eliminate duplicates Z: 20 36.409 2.274 0.716 0.818 1.000 0.632 CB 1.624 26 residues pruned to eliminate duplicates Z: 20 42.587 2.420 0.567 0.845 1.000 0.737 CA 1.916 20 residues pruned to eliminate duplicates Z: 10 11.307 1.866 0.569 0.591 1.000 0.667 CB 1.180 10 residues pruned to eliminate duplicates Z: 17 19.460 2.031 0.506 0.752 0.938 0.750 CB 1.355 17 residues pruned to eliminate duplicates Z: 16 26.802 2.279 0.425 0.776 1.000 0.733 CB 1.670 16 residues pruned to eliminate duplicates Z: 21 28.055 2.217 0.474 0.849 0.900 0.850 CB 1.582 21 residues pruned to eliminate duplicates Z: 21 30.989 2.238 0.473 0.818 0.950 0.800 CA 1.679 21 residues pruned to eliminate duplicates Z: 8 8.572 2.128 0.357 0.357 0.857 0.714 CB 1.527 9 residues pruned to eliminate duplicates Z: 17 35.132 2.362 0.512 0.826 1.000 0.750 CA 1.855 17 residues pruned to eliminate duplicates Z: 7 13.196 2.109 0.435 0.874 0.833 0.833 CB 1.555 7 residues pruned to eliminate duplicates Z: 18 19.925 2.009 0.673 0.560 0.882 0.647 CB 1.538 18 residues pruned to eliminate duplicates Z: 7 4.965 1.879 0.099 0.800 0.667 0.333 CB 1.133 7 residues pruned to eliminate duplicates Z: 7 4.674 1.587 -0.020 0.704 0.833 0.667 CA 1.223 7 residues pruned to eliminate duplicates Z: 18 40.158 2.352 0.645 0.860 1.000 0.706 CA 1.852 18 residues pruned to eliminate duplicates Z: 21 44.945 2.288 0.957 0.832 1.000 0.650 CB 1.685 21 residues pruned to eliminate duplicates Z: 10 18.791 1.979 0.495 0.898 1.000 0.667 CA 1.514 10 residues pruned to eliminate duplicates Z: 16 35.310 2.341 0.802 0.821 1.000 0.733 CB 1.636 16 residues pruned to eliminate duplicates Z: 34 30.594 2.220 0.611 0.585 0.879 0.636 CB 1.563 34 residues pruned to eliminate duplicates Z: 10 13.524 1.849 0.546 0.834 0.889 0.667 CB 1.330 10 residues pruned to eliminate duplicates Z: 18 14.683 1.924 0.589 0.682 0.824 0.706 CB 1.197 18 residues pruned to eliminate duplicates Z: 8 20.251 1.974 1.013 0.859 1.000 0.714 CA 1.417 8 residues pruned to eliminate duplicates Z: 18 17.068 1.952 0.614 0.500 0.882 0.471 CB 1.489 18 residues pruned to eliminate duplicates Z: 16 18.322 2.086 0.576 0.812 0.867 0.800 CB 1.265 16 residues pruned to eliminate duplicates Z: 18 16.056 1.897 0.657 0.550 0.882 0.647 CB 1.337 18 residues pruned to eliminate duplicates Z: 16 25.079 2.235 0.374 0.841 1.000 0.800 CB 1.571 16 residues pruned to eliminate duplicates Z: 18 29.829 2.299 0.551 0.789 1.000 0.706 CB 1.574 18 residues pruned to eliminate duplicates Z: 21 35.378 2.238 0.586 0.858 1.000 0.750 CB 1.641 21 residues pruned to eliminate duplicates Z: 14 17.720 2.044 1.001 0.742 0.846 0.615 CB 1.143 14 residues pruned to eliminate duplicates Z: 12 15.348 2.145 0.602 0.529 0.909 0.455 CB 1.440 12 residues pruned to eliminate duplicates Z: 35 47.083 2.144 0.871 0.720 0.971 0.529 CA 1.700 20 residues pruned to eliminate duplicates Z: 6 2.817 1.450 0.477 0.300 1.000 0.400 N 0.735 Z: 6 8.529 1.747 0.322 0.734 1.000 0.600 CA 1.339 5 residues pruned to eliminate duplicates Z: 6 11.986 2.297 0.102 0.809 1.000 0.600 CB 1.618 6 residues pruned to eliminate duplicates Z: 6 6.758 1.914 0.551 0.463 1.000 0.400 CB 1.058 Z: 44 38.555 2.029 0.735 0.628 0.907 0.512 CB 1.633 44 residues pruned to eliminate duplicates Z: 15 22.976 2.224 0.720 0.660 0.857 0.714 CB 1.614 15 residues pruned to eliminate duplicates Z: 10 12.365 2.010 0.885 0.594 0.667 0.667 CA 1.491 7 residues pruned to eliminate duplicates Z: 20 39.125 2.352 0.569 0.862 0.947 0.579 CB 1.886 20 residues pruned to eliminate duplicates Z: 23 34.189 2.392 0.608 0.722 0.909 0.727 CB 1.707 17 residues pruned to eliminate duplicates Z: 15 20.502 1.980 0.793 0.763 0.857 0.643 CB 1.425 15 residues pruned to eliminate duplicates Z: 6 7.268 1.605 0.799 0.477 0.800 0.600 CA 1.440 5 residues pruned to eliminate duplicates Z: 16 7.755 1.769 0.320 0.427 0.800 0.533 CB 1.156 7 residues pruned to eliminate duplicates Z: 17 20.421 2.019 0.844 0.483 0.938 0.688 CB 1.488 17 residues pruned to eliminate duplicates Z: 13 12.023 2.045 0.479 0.456 0.917 0.500 CB 1.309 13 residues pruned to eliminate duplicates Z: 12 9.144 1.803 0.662 0.464 0.727 0.545 CA 1.312 12 residues pruned to eliminate duplicates Z: 34 36.172 2.047 0.781 0.714 0.909 0.727 CB 1.565 34 residues pruned to eliminate duplicates Z: 7 11.427 1.819 0.360 0.788 1.000 0.833 CA 1.465 7 residues pruned to eliminate duplicates Z: 34 30.574 2.147 0.650 0.614 0.909 0.636 CB 1.484 34 residues pruned to eliminate duplicates Z: 9 9.826 1.845 0.573 0.579 1.000 0.625 CB 1.109 9 residues pruned to eliminate duplicates Z: 33 26.806 2.054 0.586 0.631 0.938 0.688 CB 1.372 33 residues pruned to eliminate duplicates Z: 35 37.077 2.237 0.786 0.600 0.941 0.647 CB 1.536 35 residues pruned to eliminate duplicates Z: 6 7.250 1.430 0.447 0.835 1.000 0.800 CA 1.174 Z: 15 12.580 1.936 0.614 0.451 0.857 0.714 CB 1.321 14 residues pruned to eliminate duplicates Z: 43 30.267 2.127 0.685 0.554 0.881 0.571 CB 1.403 42 residues pruned to eliminate duplicates Z: 24 23.815 2.215 0.442 0.713 0.870 0.609 CB 1.473 24 residues pruned to eliminate duplicates Z: 31 31.919 2.204 0.728 0.551 0.900 0.700 CB 1.619 31 residues pruned to eliminate duplicates Z: 10 22.209 2.062 0.644 0.840 1.000 0.889 CA 1.630 10 residues pruned to eliminate duplicates Z: 16 21.105 1.973 0.712 0.663 1.000 0.533 CB 1.387 16 residues pruned to eliminate duplicates Z: 20 37.788 2.328 0.687 0.822 0.895 0.737 CA 1.866 20 residues pruned to eliminate duplicates Z: 24 24.354 2.166 0.620 0.604 0.913 0.783 CB 1.435 24 residues pruned to eliminate duplicates Z: 25 28.004 2.182 0.580 0.560 0.958 0.625 CB 1.633 25 residues pruned to eliminate duplicates Z: 9 4.659 1.953 0.208 0.288 0.625 0.250 CA 1.417 9 residues pruned to eliminate duplicates Z: 23 27.195 2.178 0.758 0.612 0.909 0.545 CB 1.499 23 residues pruned to eliminate duplicates Z: 29 23.636 2.040 0.654 0.630 0.929 0.643 CB 1.261 29 residues pruned to eliminate duplicates Z: 57 28.119 2.121 0.402 0.484 0.911 0.661 CB 1.410 57 residues pruned to eliminate duplicates Z: 14 23.634 2.183 0.687 0.681 0.923 0.538 CB 1.633 14 residues pruned to eliminate duplicates Z: 23 27.308 2.299 0.549 0.663 0.955 0.682 CB 1.472 23 residues pruned to eliminate duplicates Z: 14 10.180 1.755 0.899 0.566 0.769 0.769 CB 1.033 14 residues pruned to eliminate duplicates Z: 8 4.530 1.680 0.029 0.445 1.000 0.571 CA 1.048 8 residues pruned to eliminate duplicates Z: 17 31.615 2.319 0.582 0.814 1.000 0.875 CB 1.640 17 residues pruned to eliminate duplicates Z: 35 27.566 1.893 0.774 0.553 0.941 0.618 CB 1.421 35 residues pruned to eliminate duplicates Z: 35 32.387 2.219 0.643 0.607 0.882 0.676 CB 1.559 35 residues pruned to eliminate duplicates Z: 48 31.814 2.111 0.679 0.554 0.915 0.553 CB 1.357 48 residues pruned to eliminate duplicates Z: 17 25.884 2.149 0.795 0.755 0.938 0.312 CB 1.425 17 residues pruned to eliminate duplicates Z: 32 40.352 2.075 0.979 0.685 0.935 0.645 CA 1.592 29 residues pruned to eliminate duplicates Z: 16 36.930 2.227 0.810 0.853 1.000 0.600 CA 1.748 16 residues pruned to eliminate duplicates Z: 8 4.842 1.628 -0.023 0.563 1.000 0.857 CB 1.082 Z: 11 25.709 2.139 0.714 0.808 1.000 0.800 CA 1.696 11 residues pruned to eliminate duplicates Z: 26 30.639 2.131 0.711 0.675 0.960 0.760 CB 1.489 26 residues pruned to eliminate duplicates Z: 16 18.439 2.011 0.674 0.522 0.933 0.600 CB 1.482 16 residues pruned to eliminate duplicates Z: 20 50.057 2.412 0.823 0.840 1.000 0.789 CB 1.949 20 residues pruned to eliminate duplicates Z: 17 20.959 2.227 0.678 0.511 0.875 0.688 CA 1.584 17 residues pruned to eliminate duplicates Z: 17 10.529 1.745 0.423 0.406 0.875 0.562 C 1.338 13 residues pruned to eliminate duplicates Z: 11 12.014 1.865 0.585 0.522 0.800 0.500 CA 1.571 10 residues pruned to eliminate duplicates Z: 19 41.542 2.271 0.777 0.849 1.000 0.556 CA 1.799 19 residues pruned to eliminate duplicates Z: 7 2.692 1.387 0.024 0.398 0.833 0.500 O 1.034 Z: 19 29.984 2.212 0.625 0.855 0.889 0.722 CB 1.632 19 residues pruned to eliminate duplicates 6 1.541 1.783 0.244 0.382 0.800 0.600 CB 0.440 ? Z: 21 31.829 2.213 0.725 0.750 1.000 0.750 CB 1.492 21 residues pruned to eliminate duplicates Z: 22 17.607 1.810 0.952 0.539 0.905 0.571 CB 1.157 22 residues pruned to eliminate duplicates Z: 12 10.696 1.862 0.485 0.562 0.818 0.727 CA 1.342 12 residues pruned to eliminate duplicates Z: 6 6.049 1.418 0.898 0.490 1.000 0.800 CB 1.015 6 residues pruned to eliminate duplicates Z: 32 29.895 2.134 0.691 0.677 0.935 0.742 CB 1.351 32 residues pruned to eliminate duplicates Z: 32 32.147 2.242 0.678 0.606 0.968 0.710 CB 1.434 32 residues pruned to eliminate duplicates Z: 10 11.383 1.995 0.708 0.502 0.889 0.556 CB 1.250 10 residues pruned to eliminate duplicates Z: 53 31.196 2.161 0.556 0.493 0.923 0.558 CB 1.404 53 residues pruned to eliminate duplicates Z: 32 36.418 2.129 0.615 0.708 0.935 0.677 CA 1.683 32 residues pruned to eliminate duplicates Z: 10 12.514 1.790 0.518 0.712 0.889 0.667 CA 1.424 10 residues pruned to eliminate duplicates Z: 20 22.524 2.252 0.544 0.644 1.000 0.947 CB 1.299 20 residues pruned to eliminate duplicates Z: 26 12.022 1.842 0.332 0.391 0.880 0.560 CB 1.249 26 residues pruned to eliminate duplicates Z: 16 13.290 1.700 0.727 0.585 0.933 0.600 CB 1.154 16 residues pruned to eliminate duplicates Z: 12 3.922 1.488 0.489 0.343 0.636 0.455 CB 0.994 12 residues pruned to eliminate duplicates Z: 16 16.309 1.965 0.751 0.537 0.800 0.667 CB 1.475 16 residues pruned to eliminate duplicates Z: 27 31.662 2.145 0.816 0.644 0.923 0.538 CB 1.510 27 residues pruned to eliminate duplicates Z: 52 38.583 2.141 0.689 0.536 0.922 0.588 CB 1.564 97 residues pruned to eliminate duplicates Z: 16 10.449 2.082 0.305 0.285 0.867 0.667 CB 1.460 10 residues pruned to eliminate duplicates Z: 15 10.834 1.794 0.580 0.467 0.857 0.571 CB 1.232 27 residues pruned to eliminate duplicates Z: 24 35.939 2.265 0.785 0.674 0.957 0.696 CB 1.651 24 residues pruned to eliminate duplicates Z: 46 28.221 2.089 0.388 0.587 0.911 0.556 CB 1.465 46 residues pruned to eliminate duplicates Z: 37 27.197 2.096 0.675 0.598 0.889 0.667 CB 1.323 62 residues pruned to eliminate duplicates Z: 9 7.208 1.660 0.486 0.588 0.875 0.625 CB 1.085 9 residues pruned to eliminate duplicates Z: 10 18.529 2.236 0.848 0.545 0.889 0.778 CA 1.609 10 residues pruned to eliminate duplicates Z: 8 14.367 1.830 0.768 0.878 1.000 1.000 CB 1.218 Z: 9 3.754 1.816 0.385 0.288 0.750 0.500 CB 0.893 9 residues pruned to eliminate duplicates Z: 20 39.147 2.215 1.021 0.834 1.000 0.368 CB 1.504 20 residues pruned to eliminate duplicates Z: 8 12.498 1.923 0.430 0.836 1.000 0.857 CA 1.286 8 residues pruned to eliminate duplicates Z: 6 3.846 1.741 0.899 0.713 1.000 0.800 CB 0.429 Z: 13 9.436 2.001 0.213 0.256 0.917 0.333 CB 1.619 11 residues pruned to eliminate duplicates Z: 8 25.579 2.429 0.472 0.885 1.000 1.000 CA 1.953 Z: 9 2.701 1.534 0.136 0.321 0.750 0.250 CB 0.890 Z: 51 32.771 2.117 0.492 0.554 0.920 0.660 CB 1.514 51 residues pruned to eliminate duplicates Z: 55 36.433 2.091 0.570 0.571 0.963 0.519 CB 1.464 55 residues pruned to eliminate duplicates Z: 21 12.127 1.675 0.811 0.485 0.800 0.250 CB 1.134 Z: 25 33.613 2.176 0.910 0.649 0.917 0.833 CB 1.568 Z: 14 4.293 1.374 0.507 0.326 0.769 0.538 C 0.906 14 residues pruned to eliminate duplicates Z: 9 13.214 2.100 0.233 0.684 1.000 0.625 CA 1.524 9 residues pruned to eliminate duplicates Z: 23 31.037 2.140 0.687 0.688 1.000 0.818 CB 1.544 23 residues pruned to eliminate duplicates Z: 58 41.371 2.176 0.586 0.559 0.965 0.702 CB 1.554 41 residues pruned to eliminate duplicates Z: 48 38.076 2.180 0.694 0.613 0.915 0.681 CB 1.477 48 residues pruned to eliminate duplicates Z: 7 6.242 2.016 -0.082 0.522 1.000 0.833 CB 1.348 4 residues pruned to eliminate duplicates 6 1.507 1.286 0.502 0.349 0.600 0.600 CB 0.685 ? Z: 35 33.284 2.208 0.722 0.580 0.941 0.706 CB 1.477 35 residues pruned to eliminate duplicates Z: 14 11.367 1.884 0.737 0.556 0.846 0.615 CB 1.078 14 residues pruned to eliminate duplicates Z: 19 21.731 1.989 0.762 0.593 0.944 0.500 CA 1.416 19 residues pruned to eliminate duplicates Z: 7 4.194 1.523 0.423 0.554 0.833 0.500 CB 0.899 Z: 8 5.017 1.524 0.212 0.510 0.857 0.714 CA 1.186 6 residues pruned to eliminate duplicates Z: 7 8.008 1.896 0.451 0.413 1.000 0.667 CA 1.301 7 residues pruned to eliminate duplicates Z: 7 4.342 1.387 0.274 0.464 1.000 0.833 CA 1.041 7 residues pruned to eliminate duplicates Z: 29 38.399 2.092 0.733 0.694 1.000 0.714 CB 1.677 29 residues pruned to eliminate duplicates Z: 11 4.259 1.590 0.578 0.436 0.700 0.600 CB 0.819 8 residues pruned to eliminate duplicates Z: 11 9.303 1.625 0.685 0.628 0.900 0.700 CB 1.059 7 residues pruned to eliminate duplicates Z: 7 12.605 1.991 0.879 0.720 0.833 0.833 CA 1.352 7 residues pruned to eliminate duplicates Z: 11 13.065 1.937 0.706 0.534 0.800 0.600 CB 1.512 Z: 20 37.582 2.267 0.811 0.846 0.947 0.632 CA 1.648 20 residues pruned to eliminate duplicates Z: 12 15.516 2.124 0.462 0.699 1.000 0.636 CB 1.256 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 17 13.429 2.148 0.430 0.314 0.875 0.438 CB 1.534 17 residues pruned to eliminate duplicates Z: 57 33.999 2.139 0.542 0.509 0.911 0.554 CB 1.500 72 residues pruned to eliminate duplicates Z: 6 7.545 1.954 0.822 0.395 1.000 0.400 CA 1.059 6 residues pruned to eliminate duplicates Z: 53 37.805 2.177 0.520 0.572 0.942 0.558 CB 1.568 55 residues pruned to eliminate duplicates Z: 6 6.948 1.734 0.680 0.386 1.000 0.400 CB 1.203 6 residues pruned to eliminate duplicates Z: 15 20.254 2.245 0.672 0.460 1.000 0.500 CB 1.502 19 residues pruned to eliminate duplicates Z: 9 16.331 2.139 0.365 0.856 1.000 0.625 CB 1.458 8 residues pruned to eliminate duplicates Z: 10 16.402 2.040 0.652 0.711 1.000 0.667 CA 1.340 9 residues pruned to eliminate duplicates Z: 6 8.305 2.203 0.796 0.220 0.800 0.400 CA 1.631 5 residues pruned to eliminate duplicates Z: 6 3.046 1.713 0.845 0.244 0.800 0.400 CA 0.724 6 residues pruned to eliminate duplicates Z: 49 38.956 2.198 0.694 0.594 0.958 0.667 CB 1.441 49 residues pruned to eliminate duplicates Z: 15 16.020 1.990 0.584 0.604 0.857 0.571 CB 1.435 11 residues pruned to eliminate duplicates Z: 8 20.907 2.286 0.476 0.830 1.000 0.714 CA 1.761 8 residues pruned to eliminate duplicates Z: 9 18.598 2.289 0.390 0.648 1.000 0.625 CA 1.800 9 residues pruned to eliminate duplicates Z: 10 17.934 2.191 0.422 0.675 0.889 0.667 CA 1.837 10 residues pruned to eliminate duplicates Z: 12 19.292 2.313 0.320 0.625 1.000 0.545 CB 1.693 12 residues pruned to eliminate duplicates Z: 9 27.710 2.363 0.737 0.774 1.000 0.750 CB 1.874 11 residues pruned to eliminate duplicates Z: 12 13.755 2.035 0.509 0.710 0.727 0.455 CB 1.534 12 residues pruned to eliminate duplicates Z: 13 12.694 2.172 0.048 0.615 1.000 0.667 CB 1.445 12 residues pruned to eliminate duplicates Z: 6 3.773 2.038 0.644 0.542 0.400 0.400 CB 1.208 6 residues pruned to eliminate duplicates Z: 35 32.688 2.240 0.616 0.572 0.971 0.441 CB 1.489 35 residues pruned to eliminate duplicates Z: 34 37.844 2.262 0.796 0.599 0.909 0.727 CB 1.624 34 residues pruned to eliminate duplicates Z: 38 34.263 2.135 0.836 0.558 0.892 0.703 CB 1.523 38 residues pruned to eliminate duplicates Z: 33 36.658 2.254 0.811 0.599 0.906 0.688 CB 1.594 33 residues pruned to eliminate duplicates Z: 33 38.576 2.301 0.693 0.616 0.938 0.594 CB 1.673 33 residues pruned to eliminate duplicates Z: 37 31.830 2.176 0.665 0.583 0.861 0.667 CB 1.570 37 residues pruned to eliminate duplicates Z: 17 19.261 2.235 0.601 0.439 0.938 0.625 CB 1.530 17 residues pruned to eliminate duplicates Z: 32 38.760 2.305 0.759 0.612 0.935 0.677 CB 1.650 32 residues pruned to eliminate duplicates Z: 33 31.037 2.289 0.510 0.619 0.875 0.656 CB 1.622 33 residues pruned to eliminate duplicates Z: 35 33.170 2.218 0.660 0.587 0.882 0.676 CB 1.611 35 residues pruned to eliminate duplicates Z: 34 36.948 2.242 0.797 0.611 0.879 0.667 CB 1.635 34 residues pruned to eliminate duplicates Z: 33 37.418 2.293 0.657 0.618 0.938 0.656 CB 1.661 33 residues pruned to eliminate duplicates Z: 23 29.979 2.209 0.863 0.666 0.909 0.364 CB 1.465 23 residues pruned to eliminate duplicates Z: 43 34.079 2.162 0.808 0.544 0.857 0.571 CB 1.503 43 residues pruned to eliminate duplicates Z: 34 37.701 2.233 0.847 0.600 0.879 0.606 CB 1.646 34 residues pruned to eliminate duplicates Z: 34 37.074 2.270 0.758 0.602 0.939 0.606 CB 1.562 34 residues pruned to eliminate duplicates Z: 13 20.136 2.376 0.479 0.639 0.833 0.250 CB 1.743 13 residues pruned to eliminate duplicates Z: 16 20.754 2.208 0.581 0.585 0.933 0.467 CB 1.515 16 residues pruned to eliminate duplicates Z: 35 31.659 2.162 0.679 0.600 0.853 0.412 CB 1.595 35 residues pruned to eliminate duplicates Z: 16 18.616 2.227 0.513 0.558 0.867 0.400 CB 1.555 16 residues pruned to eliminate duplicates Z: 35 34.927 2.272 0.648 0.579 0.882 0.559 CB 1.681 35 residues pruned to eliminate duplicates Z: 34 37.903 2.271 0.720 0.623 0.909 0.576 CB 1.655 34 residues pruned to eliminate duplicates Z: 33 40.821 2.300 0.871 0.612 0.906 0.625 CB 1.664 33 residues pruned to eliminate duplicates Z: 39 28.700 2.140 0.719 0.532 0.816 0.579 CB 1.504 39 residues pruned to eliminate duplicates Z: 34 36.090 2.263 0.617 0.598 0.939 0.576 CB 1.665 34 residues pruned to eliminate duplicates Z: 32 30.601 2.265 0.510 0.536 0.968 0.645 CB 1.603 32 residues pruned to eliminate duplicates Z: 8 5.754 2.328 0.139 0.105 0.857 0.429 CB 1.581 8 residues pruned to eliminate duplicates Z: 15 6.963 2.023 0.261 0.194 0.786 0.286 CB 1.337 13 residues pruned to eliminate duplicates Z: 6 4.359 2.026 0.368 0.324 0.800 0.600 CA 1.068 Z: 6 2.795 1.784 0.455 0.158 0.800 0.600 CB 0.915 6 residues pruned to eliminate duplicates Z: 15 17.429 2.021 0.608 0.455 0.929 0.571 CB 1.616 15 residues pruned to eliminate duplicates Z: 8 7.999 1.932 0.584 0.596 0.714 0.571 CB 1.262 8 residues pruned to eliminate duplicates Z: 12 9.153 1.829 0.759 0.520 0.636 0.636 CB 1.321 12 residues pruned to eliminate duplicates Z: 16 12.847 1.979 0.695 0.388 0.733 0.600 CB 1.518 16 residues pruned to eliminate duplicates Z: 55 36.503 2.149 0.535 0.579 0.944 0.630 CB 1.476 55 residues pruned to eliminate duplicates Z: 16 16.772 1.923 0.873 0.472 0.800 0.667 CB 1.547 16 residues pruned to eliminate duplicates Z: 10 12.648 2.053 0.616 0.603 0.778 0.667 CA 1.481 10 residues pruned to eliminate duplicates Z: 11 14.314 1.952 0.685 0.610 0.900 0.700 CA 1.377 11 residues pruned to eliminate duplicates Z: 20 32.901 2.290 0.527 0.834 1.000 0.789 CB 1.619 20 residues pruned to eliminate duplicates Z: 45 35.086 2.156 0.564 0.533 0.977 0.568 CB 1.554 45 residues pruned to eliminate duplicates Z: 38 32.443 2.213 0.531 0.554 0.946 0.459 CB 1.579 38 residues pruned to eliminate duplicates Z: 53 35.870 2.183 0.477 0.554 0.923 0.538 CB 1.586 53 residues pruned to eliminate duplicates Z: 55 34.149 2.151 0.488 0.514 0.907 0.556 CB 1.577 55 residues pruned to eliminate duplicates Z: 39 29.942 2.187 0.455 0.564 0.921 0.553 CB 1.558 39 residues pruned to eliminate duplicates Z: 20 37.902 2.291 0.732 0.782 1.000 0.632 CB 1.710 20 residues pruned to eliminate duplicates Z: 34 38.181 2.242 0.705 0.598 0.970 0.545 CB 1.634 34 residues pruned to eliminate duplicates Z: 37 36.877 2.133 0.627 0.631 0.972 0.583 CB 1.611 37 residues pruned to eliminate duplicates Z: 20 36.825 2.289 0.646 0.843 1.000 0.632 CB 1.670 20 residues pruned to eliminate duplicates Z: 55 38.324 2.151 0.594 0.512 0.963 0.519 CB 1.562 55 residues pruned to eliminate duplicates Z: 39 31.725 2.189 0.525 0.543 0.921 0.658 CB 1.606 39 residues pruned to eliminate duplicates Z: 53 41.026 2.200 0.587 0.564 0.981 0.654 CB 1.561 54 residues pruned to eliminate duplicates Z: 22 28.786 2.176 0.467 0.797 1.000 0.571 CB 1.517 22 residues pruned to eliminate duplicates Z: 25 31.872 2.185 0.566 0.734 0.958 0.792 CB 1.608 25 residues pruned to eliminate duplicates Z: 53 38.875 2.169 0.569 0.555 0.942 0.519 CB 1.594 53 residues pruned to eliminate duplicates Z: 38 31.884 2.093 0.533 0.556 0.973 0.568 CB 1.591 38 residues pruned to eliminate duplicates Z: 29 40.783 2.155 0.823 0.709 0.964 0.607 CA 1.683 29 residues pruned to eliminate duplicates Z: 28 39.866 2.250 0.710 0.667 1.000 0.556 CA 1.709 28 residues pruned to eliminate duplicates Z: 30 37.812 2.067 0.976 0.695 0.931 0.517 CA 1.545 30 residues pruned to eliminate duplicates Z: 32 37.244 2.158 0.731 0.619 0.968 0.516 CA 1.654 32 residues pruned to eliminate duplicates Z: 22 34.846 2.280 0.735 0.762 0.905 0.524 CA 1.684 22 residues pruned to eliminate duplicates Z: 36 42.201 2.107 0.782 0.688 0.971 0.571 CB 1.647 36 residues pruned to eliminate duplicates Z: 41 27.895 2.141 0.474 0.510 0.875 0.625 CB 1.580 41 residues pruned to eliminate duplicates Z: 16 34.281 2.268 0.845 0.854 0.933 0.800 CA 1.674 16 residues pruned to eliminate duplicates Z: 35 39.542 2.104 0.787 0.667 0.941 0.706 CB 1.642 35 residues pruned to eliminate duplicates Z: 49 37.387 2.086 0.627 0.551 0.938 0.500 CB 1.614 49 residues pruned to eliminate duplicates Z: 36 37.520 2.065 0.750 0.653 0.971 0.657 CB 1.567 36 residues pruned to eliminate duplicates Z: 37 41.862 2.098 0.799 0.666 0.972 0.667 CA 1.630 37 residues pruned to eliminate duplicates Z: 30 40.190 2.127 0.804 0.722 0.966 0.655 CA 1.649 30 residues pruned to eliminate duplicates Z: 41 37.986 2.023 0.741 0.634 0.950 0.600 CB 1.582 41 residues pruned to eliminate duplicates Z: 11 11.334 1.987 0.309 0.510 0.900 0.600 CB 1.516 11 residues pruned to eliminate duplicates Z: 33 33.852 2.179 0.616 0.651 0.906 0.562 CB 1.629 33 residues pruned to eliminate duplicates Z: 33 27.608 2.117 0.644 0.585 0.938 0.625 CB 1.378 33 residues pruned to eliminate duplicates Z: 51 28.808 2.167 0.540 0.455 0.900 0.480 CB 1.421 51 residues pruned to eliminate duplicates Z: 23 23.571 2.269 0.618 0.684 0.864 0.636 CB 1.339 23 residues pruned to eliminate duplicates Z: 22 32.043 2.329 0.642 0.690 1.000 0.714 CB 1.537 22 residues pruned to eliminate duplicates Z: 23 35.245 2.274 0.761 0.706 1.000 0.591 CB 1.557 23 residues pruned to eliminate duplicates Z: 26 32.727 2.182 0.809 0.645 0.960 0.560 CB 1.509 26 residues pruned to eliminate duplicates Z: 33 28.384 2.105 0.756 0.583 0.906 0.531 CB 1.383 33 residues pruned to eliminate duplicates Z: 42 30.592 2.114 0.594 0.565 0.951 0.610 CB 1.400 42 residues pruned to eliminate duplicates Z: 40 25.669 2.176 0.490 0.477 0.846 0.564 CB 1.533 40 residues pruned to eliminate duplicates Z: 22 30.329 2.373 0.624 0.685 0.952 0.714 CB 1.521 22 residues pruned to eliminate duplicates Z: 23 36.356 2.347 0.739 0.726 0.955 0.727 CB 1.623 23 residues pruned to eliminate duplicates Z: 48 27.692 2.130 0.471 0.558 0.915 0.638 CB 1.331 58 residues pruned to eliminate duplicates Z: 34 30.107 2.120 0.701 0.628 0.909 0.667 CB 1.417 34 residues pruned to eliminate duplicates Z: 23 31.068 2.317 0.681 0.628 0.955 0.818 CB 1.579 23 residues pruned to eliminate duplicates Z: 24 28.697 2.304 0.571 0.661 0.957 0.783 CB 1.489 24 residues pruned to eliminate duplicates Z: 29 27.683 2.134 0.737 0.607 0.929 0.643 CB 1.374 29 residues pruned to eliminate duplicates Z: 42 28.452 2.221 0.563 0.458 0.902 0.561 CB 1.480 42 residues pruned to eliminate duplicates Z: 55 28.594 2.095 0.607 0.476 0.870 0.519 CB 1.361 55 residues pruned to eliminate duplicates Z: 23 33.480 2.348 0.636 0.681 0.955 0.727 CB 1.649 23 residues pruned to eliminate duplicates Z: 30 28.248 2.168 0.536 0.605 0.966 0.724 CB 1.476 30 residues pruned to eliminate duplicates Z: 51 33.351 2.223 0.491 0.516 0.920 0.640 CB 1.523 48 residues pruned to eliminate duplicates Z: 16 26.183 2.513 0.355 0.721 0.933 0.733 CB 1.742 16 residues pruned to eliminate duplicates 193 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 15 D: 73 E: 89 CC for partial structure against native data = 34.04 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.456, Connect. = 0.696 for dens.mod. cycle 1 = 0.300, Contrast = 0.524, Connect. = 0.727 for dens.mod. cycle 2 = 0.300, Contrast = 0.618, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.621, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.629, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.630, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.633, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.634, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.635, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.634, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1833 peaks > 0.5 sigma used to seed fragment search Space for about 305 unique residues taking solvent into account 343 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 35.738 2.414 0.435 0.844 1.000 0.789 CA 1.761 B: 19 42.381 2.484 0.726 0.834 0.889 0.611 CA 1.964 20 residues pruned to eliminate duplicates C: 6 12.439 2.146 0.366 0.658 1.000 0.400 CA 1.640 D: 17 37.530 2.422 0.481 0.882 1.000 0.875 CA 1.892 18 residues pruned to eliminate duplicates E: 18 42.967 2.463 0.697 0.838 1.000 0.824 CA 1.863 18 residues pruned to eliminate duplicates F: 19 32.811 2.363 0.399 0.830 1.000 0.889 CA 1.759 19 residues pruned to eliminate duplicates G: 59 37.447 2.163 0.666 0.564 0.879 0.621 CB 1.459 6 residues pruned to eliminate duplicates H: 16 34.075 2.436 0.627 0.834 1.000 0.867 CB 1.663 I: 103 54.935 2.249 0.683 0.528 0.902 0.618 CB 1.550 57 residues pruned to eliminate duplicates J: 16 27.913 2.175 0.732 0.845 0.933 0.800 CB 1.524 16 residues pruned to eliminate duplicates K: 21 31.767 2.260 0.470 0.849 0.950 0.800 CB 1.667 L: 32 45.591 2.353 0.815 0.665 0.935 0.806 CA 1.759 32 residues pruned to eliminate duplicates M: 17 31.416 2.297 0.767 0.791 0.938 0.750 CB 1.599 17 residues pruned to eliminate duplicates N: 56 37.594 2.215 0.654 0.536 0.909 0.564 CB 1.470 78 residues pruned to eliminate duplicates O: 18 32.860 2.244 0.840 0.739 1.000 0.706 CB 1.558 18 residues pruned to eliminate duplicates P: 21 36.533 2.253 0.716 0.861 1.000 0.750 CB 1.552 Q: 21 35.325 2.264 0.628 0.847 1.000 0.850 CB 1.590 21 residues pruned to eliminate duplicates R: 16 28.749 2.153 0.860 0.768 1.000 0.667 CB 1.462 16 residues pruned to eliminate duplicates S: 19 40.350 2.476 0.599 0.856 0.944 0.722 CA 1.876 18 residues pruned to eliminate duplicates T: 18 37.552 2.439 0.528 0.811 1.000 0.824 CA 1.864 18 residues pruned to eliminate duplicates U: 14 26.678 2.302 0.545 0.833 1.000 0.923 CB 1.561 14 residues pruned to eliminate duplicates V: 44 44.409 2.242 0.856 0.618 0.907 0.674 CB 1.605 44 residues pruned to eliminate duplicates W: 68 42.347 2.237 0.587 0.552 0.896 0.567 CB 1.547 124 residues pruned to eliminate duplicates X: 19 43.435 2.457 0.654 0.853 1.000 0.778 CA 1.861 19 residues pruned to eliminate duplicates Y: 20 33.946 2.283 0.511 0.887 1.000 0.947 CB 1.627 20 residues pruned to eliminate duplicates Z: 17 31.545 2.254 0.545 0.882 0.938 0.750 CB 1.748 17 residues pruned to eliminate duplicates Z: 21 31.622 2.264 0.674 0.820 0.900 0.700 CB 1.571 21 residues pruned to eliminate duplicates Z: 19 36.811 2.455 0.495 0.834 0.944 0.778 CA 1.875 19 residues pruned to eliminate duplicates Z: 20 44.817 2.420 0.764 0.843 0.947 0.421 CA 1.894 20 residues pruned to eliminate duplicates Z: 56 35.169 2.149 0.660 0.481 0.873 0.491 CB 1.554 3 residues pruned to eliminate duplicates Z: 17 34.435 2.442 0.571 0.848 0.875 0.875 CA 1.902 17 residues pruned to eliminate duplicates Z: 6 4.036 2.015 0.058 0.635 0.600 0.600 CA 1.243 6 residues pruned to eliminate duplicates Z: 9 19.596 1.948 0.718 0.881 1.000 1.000 CA 1.500 9 residues pruned to eliminate duplicates Z: 18 37.878 2.373 0.619 0.850 1.000 0.941 CA 1.770 18 residues pruned to eliminate duplicates Z: 9 18.498 2.160 0.351 0.867 1.000 0.875 CA 1.640 9 residues pruned to eliminate duplicates Z: 19 24.923 2.092 0.782 0.755 0.944 0.611 CB 1.330 19 residues pruned to eliminate duplicates Z: 18 31.543 2.231 0.709 0.801 1.000 0.647 CB 1.542 18 residues pruned to eliminate duplicates Z: 99 57.517 2.281 0.630 0.536 0.929 0.500 CB 1.625 83 residues pruned to eliminate duplicates Z: 49 37.110 2.223 0.659 0.559 0.896 0.542 CB 1.531 49 residues pruned to eliminate duplicates Z: 20 37.792 2.302 0.633 0.848 1.000 1.000 CB 1.712 21 residues pruned to eliminate duplicates Z: 20 40.635 2.281 0.803 0.830 1.000 0.842 CB 1.705 20 residues pruned to eliminate duplicates Z: 9 21.919 2.279 0.455 0.881 1.000 0.875 CA 1.692 13 residues pruned to eliminate duplicates Z: 10 14.474 2.214 0.609 0.455 0.889 0.333 CB 1.596 10 residues pruned to eliminate duplicates Z: 57 35.485 2.210 0.572 0.536 0.893 0.661 CB 1.476 41 residues pruned to eliminate duplicates Z: 21 39.734 2.240 0.857 0.880 1.000 0.900 CB 1.547 21 residues pruned to eliminate duplicates Z: 27 31.399 2.117 0.851 0.624 0.962 0.500 CB 1.454 27 residues pruned to eliminate duplicates Z: 19 52.748 2.429 0.979 0.882 1.000 0.667 CA 1.872 19 residues pruned to eliminate duplicates Z: 52 42.221 2.239 0.786 0.582 0.922 0.686 CB 1.482 52 residues pruned to eliminate duplicates Z: 18 24.714 2.162 0.820 0.708 0.882 0.706 CB 1.430 18 residues pruned to eliminate duplicates Z: 33 47.012 2.362 0.819 0.661 0.969 0.656 CB 1.720 33 residues pruned to eliminate duplicates Z: 9 21.919 2.140 0.769 0.871 1.000 0.750 CB 1.493 9 residues pruned to eliminate duplicates Z: 10 22.639 2.222 0.489 0.889 1.000 0.778 CA 1.641 10 residues pruned to eliminate duplicates Z: 20 39.789 2.400 0.653 0.825 0.947 0.842 CA 1.832 20 residues pruned to eliminate duplicates Z: 21 28.557 2.238 0.436 0.839 0.950 0.800 CB 1.562 21 residues pruned to eliminate duplicates Z: 15 26.810 2.335 0.508 0.832 0.929 0.714 CB 1.645 15 residues pruned to eliminate duplicates Z: 15 28.468 2.347 0.468 0.848 1.000 0.929 CB 1.638 15 residues pruned to eliminate duplicates Z: 20 19.257 2.012 0.580 0.582 0.895 0.632 CB 1.435 18 residues pruned to eliminate duplicates Z: 16 15.245 2.054 0.801 0.552 0.800 0.667 CB 1.265 16 residues pruned to eliminate duplicates Z: 7 14.238 2.263 0.722 0.556 0.833 0.667 CA 1.694 7 residues pruned to eliminate duplicates Z: 10 18.188 2.096 0.553 0.869 0.889 0.667 CA 1.531 10 residues pruned to eliminate duplicates Z: 21 31.373 2.215 0.627 0.810 0.950 0.750 CB 1.564 21 residues pruned to eliminate duplicates Z: 35 38.033 2.289 0.707 0.610 0.912 0.647 CB 1.649 35 residues pruned to eliminate duplicates Z: 6 6.675 2.398 0.260 0.293 0.800 0.800 CB 1.558 6 residues pruned to eliminate duplicates 7 1.836 1.845 0.517 0.239 0.667 0.500 CB 0.543 ? Z: 9 15.925 1.942 0.689 0.795 0.875 0.500 CA 1.515 9 residues pruned to eliminate duplicates Z: 6 6.404 2.006 0.093 0.527 0.800 0.600 C 1.589 Z: 21 36.605 2.239 0.744 0.829 1.000 0.650 CB 1.577 21 residues pruned to eliminate duplicates Z: 19 29.966 2.122 0.927 0.706 1.000 0.556 CB 1.433 19 residues pruned to eliminate duplicates Z: 98 56.436 2.278 0.585 0.553 0.928 0.608 CB 1.625 101 residues pruned to eliminate duplicates Z: 10 15.399 2.123 0.359 0.797 1.000 0.667 CB 1.372 10 residues pruned to eliminate duplicates Z: 48 41.222 2.293 0.607 0.534 0.915 0.596 CB 1.725 48 residues pruned to eliminate duplicates Z: 43 41.382 2.267 0.793 0.625 0.881 0.619 CB 1.585 43 residues pruned to eliminate duplicates Z: 9 16.260 2.132 0.657 0.763 0.875 0.625 CB 1.473 9 residues pruned to eliminate duplicates Z: 36 38.688 2.234 0.869 0.634 0.886 0.657 CB 1.559 36 residues pruned to eliminate duplicates Z: 24 15.318 2.058 0.435 0.529 0.870 0.522 CB 1.208 24 residues pruned to eliminate duplicates Z: 51 51.463 2.353 0.665 0.567 0.960 0.580 CB 1.814 55 residues pruned to eliminate duplicates Z: 48 39.595 2.133 0.913 0.553 0.894 0.532 CB 1.505 48 residues pruned to eliminate duplicates Z: 17 23.724 2.243 0.420 0.817 1.000 0.875 CB 1.413 17 residues pruned to eliminate duplicates Z: 98 59.868 2.296 0.666 0.552 0.918 0.536 CB 1.646 99 residues pruned to eliminate duplicates Z: 44 43.803 2.299 0.785 0.581 0.907 0.605 CA 1.661 45 residues pruned to eliminate duplicates Z: 19 37.279 2.280 0.812 0.830 0.944 0.611 CA 1.693 19 residues pruned to eliminate duplicates Z: 17 24.739 2.219 0.688 0.764 0.938 0.438 CB 1.394 17 residues pruned to eliminate duplicates Z: 17 22.508 2.197 0.769 0.813 0.875 0.500 CB 1.261 17 residues pruned to eliminate duplicates Z: 12 9.184 1.778 0.548 0.489 0.818 0.727 CB 1.244 6 residues pruned to eliminate duplicates Z: 19 42.482 2.390 0.777 0.835 1.000 0.833 CA 1.766 19 residues pruned to eliminate duplicates Z: 35 35.972 2.277 0.659 0.622 0.941 0.529 CB 1.546 35 residues pruned to eliminate duplicates Z: 14 29.977 2.443 0.511 0.811 1.000 0.769 CB 1.719 14 residues pruned to eliminate duplicates Z: 6 6.059 1.938 0.523 0.503 0.800 0.400 CB 1.144 6 residues pruned to eliminate duplicates Z: 87 58.578 2.302 0.660 0.552 0.953 0.616 CB 1.649 87 residues pruned to eliminate duplicates Z: 48 41.680 2.214 0.684 0.618 0.936 0.596 CB 1.557 48 residues pruned to eliminate duplicates Z: 21 33.611 2.267 0.551 0.858 1.000 0.900 CB 1.575 21 residues pruned to eliminate duplicates Z: 20 30.307 2.221 0.538 0.862 0.895 0.842 CB 1.670 20 residues pruned to eliminate duplicates Z: 36 43.231 2.207 0.780 0.690 0.943 0.629 CB 1.658 36 residues pruned to eliminate duplicates Z: 21 22.516 2.188 0.580 0.509 0.950 0.550 CB 1.520 21 residues pruned to eliminate duplicates Z: 45 41.017 2.224 0.663 0.603 0.955 0.659 CB 1.587 45 residues pruned to eliminate duplicates Z: 8 18.239 1.980 0.778 0.903 1.000 0.857 CA 1.396 8 residues pruned to eliminate duplicates Z: 47 47.398 2.273 0.800 0.637 0.957 0.630 CB 1.571 47 residues pruned to eliminate duplicates Z: 18 28.551 2.222 0.570 0.805 1.000 0.824 CB 1.521 18 residues pruned to eliminate duplicates Z: 21 36.861 2.244 0.748 0.863 1.000 0.850 CB 1.542 21 residues pruned to eliminate duplicates Z: 11 18.332 2.017 0.821 0.774 0.900 0.600 CA 1.377 9 residues pruned to eliminate duplicates Z: 49 36.457 2.223 0.590 0.595 0.958 0.667 CB 1.418 49 residues pruned to eliminate duplicates Z: 6 5.790 1.853 0.698 0.515 0.800 0.400 CB 1.013 6 residues pruned to eliminate duplicates Z: 44 38.410 2.291 0.706 0.616 0.930 0.581 CB 1.443 44 residues pruned to eliminate duplicates Z: 18 25.716 2.127 0.930 0.777 0.941 0.647 CB 1.264 18 residues pruned to eliminate duplicates Z: 60 43.758 2.134 0.793 0.577 0.898 0.559 CB 1.538 45 residues pruned to eliminate duplicates Z: 64 37.196 2.163 0.603 0.530 0.937 0.603 CB 1.401 145 residues pruned to eliminate duplicates Z: 97 62.153 2.305 0.686 0.564 0.948 0.542 CB 1.619 97 residues pruned to eliminate duplicates Z: 16 23.633 2.155 0.851 0.792 0.800 0.533 CB 1.480 Z: 109 57.664 2.281 0.576 0.524 0.944 0.593 CB 1.596 106 residues pruned to eliminate duplicates Z: 12 10.497 2.015 0.697 0.362 0.727 0.545 CB 1.477 12 residues pruned to eliminate duplicates Z: 17 21.538 2.193 0.726 0.838 0.812 0.562 CB 1.309 16 residues pruned to eliminate duplicates Z: 18 20.595 2.093 0.996 0.503 0.824 0.235 CB 1.448 18 residues pruned to eliminate duplicates Z: 13 5.450 2.031 0.193 0.164 0.667 0.417 CB 1.466 13 residues pruned to eliminate duplicates Z: 20 26.985 2.315 0.275 0.847 0.947 0.789 CB 1.644 Z: 10 6.492 2.264 0.028 0.251 0.889 0.556 CB 1.393 10 residues pruned to eliminate duplicates Z: 44 39.428 2.283 0.627 0.647 0.953 0.698 CB 1.480 44 residues pruned to eliminate duplicates Z: 18 27.885 2.148 0.702 0.810 0.941 0.588 CB 1.500 18 residues pruned to eliminate duplicates Z: 17 12.226 2.282 0.277 0.254 0.938 0.500 CB 1.485 17 residues pruned to eliminate duplicates Z: 15 27.675 2.246 0.767 0.891 0.929 0.643 CB 1.443 15 residues pruned to eliminate duplicates Z: 16 15.583 1.965 0.747 0.644 0.867 0.667 CB 1.182 28 residues pruned to eliminate duplicates Z: 11 12.501 1.918 0.591 0.514 0.900 0.700 CB 1.420 11 residues pruned to eliminate duplicates Z: 36 39.842 2.218 0.705 0.700 0.943 0.743 CB 1.574 20 residues pruned to eliminate duplicates Z: 36 37.370 2.193 0.518 0.689 0.971 0.714 CB 1.643 35 residues pruned to eliminate duplicates Z: 59 49.744 2.172 0.902 0.681 0.948 0.552 CB 1.411 101 residues pruned to eliminate duplicates Z: 14 9.866 1.760 0.599 0.361 0.846 0.538 CB 1.335 Z: 10 7.658 1.891 0.451 0.342 0.889 0.556 CB 1.242 10 residues pruned to eliminate duplicates Z: 10 22.464 2.033 0.777 0.859 1.000 0.778 CA 1.525 Z: 67 37.005 2.288 0.579 0.478 0.879 0.576 CB 1.466 67 residues pruned to eliminate duplicates Z: 6 3.510 1.886 0.122 0.436 0.600 0.600 CA 1.320 6 residues pruned to eliminate duplicates Z: 14 29.719 2.121 0.951 0.863 1.000 0.923 CB 1.461 14 residues pruned to eliminate duplicates Z: 33 26.382 2.110 0.637 0.519 0.938 0.594 CB 1.413 13 residues pruned to eliminate duplicates Z: 18 28.432 2.120 0.755 0.752 0.941 0.824 CB 1.573 18 residues pruned to eliminate duplicates Z: 16 30.053 2.358 0.742 0.830 0.933 0.733 CB 1.521 16 residues pruned to eliminate duplicates Z: 76 46.332 2.181 0.647 0.551 0.933 0.587 CB 1.518 57 residues pruned to eliminate duplicates Z: 63 48.228 2.298 0.617 0.544 0.952 0.581 CB 1.659 63 residues pruned to eliminate duplicates Z: 58 50.307 2.242 0.736 0.622 0.930 0.596 CB 1.642 27 residues pruned to eliminate duplicates Z: 45 36.971 2.262 0.650 0.611 0.932 0.614 CB 1.442 79 residues pruned to eliminate duplicates Z: 17 29.228 2.274 0.732 0.772 0.938 0.438 CB 1.556 17 residues pruned to eliminate duplicates Z: 17 21.850 2.050 0.821 0.595 1.000 0.688 CB 1.337 17 residues pruned to eliminate duplicates Z: 22 26.550 2.201 0.709 0.680 0.905 0.524 CB 1.443 22 residues pruned to eliminate duplicates Z: 10 6.889 1.774 0.651 0.388 0.778 0.667 CB 1.135 Z: 35 40.956 2.273 0.770 0.637 0.971 0.676 CB 1.582 35 residues pruned to eliminate duplicates Z: 62 49.487 2.171 0.825 0.636 0.934 0.639 CB 1.506 62 residues pruned to eliminate duplicates Z: 49 43.738 2.240 0.635 0.616 0.938 0.646 CB 1.648 49 residues pruned to eliminate duplicates Z: 24 16.663 2.069 0.559 0.523 0.826 0.609 CB 1.275 10 residues pruned to eliminate duplicates Z: 38 35.705 2.068 0.675 0.621 0.946 0.703 CB 1.598 38 residues pruned to eliminate duplicates Z: 97 57.402 2.287 0.615 0.565 0.938 0.531 CB 1.588 121 residues pruned to eliminate duplicates Z: 10 17.191 2.116 0.679 0.847 1.000 0.889 CB 1.197 Z: 57 40.840 2.216 0.687 0.561 0.929 0.625 CB 1.483 67 residues pruned to eliminate duplicates Z: 20 36.749 2.257 0.771 0.828 0.947 0.842 CB 1.676 20 residues pruned to eliminate duplicates Z: 9 4.590 1.763 0.231 0.226 1.000 0.500 CB 1.030 Z: 18 30.085 2.270 0.542 0.840 0.941 0.765 CA 1.653 18 residues pruned to eliminate duplicates Z: 15 18.554 1.947 0.623 0.603 1.000 0.714 CB 1.423 15 residues pruned to eliminate duplicates Z: 20 46.801 2.276 1.091 0.876 1.000 0.737 CB 1.640 39 residues pruned to eliminate duplicates Z: 20 18.109 1.945 0.520 0.507 0.947 0.421 CA 1.473 20 residues pruned to eliminate duplicates Z: 65 33.952 2.131 0.544 0.466 0.891 0.562 CB 1.500 65 residues pruned to eliminate duplicates Z: 16 30.745 2.336 0.619 0.793 1.000 0.800 CB 1.624 16 residues pruned to eliminate duplicates Z: 36 45.335 2.266 0.721 0.699 1.000 0.686 CB 1.639 36 residues pruned to eliminate duplicates Z: 16 29.892 2.391 0.544 0.795 1.000 0.733 CB 1.615 16 residues pruned to eliminate duplicates Z: 17 24.933 2.209 0.716 0.813 0.875 0.562 CB 1.432 17 residues pruned to eliminate duplicates Z: 9 16.176 2.136 0.330 0.827 1.000 0.875 CA 1.518 Z: 16 19.960 2.078 0.593 0.735 0.867 0.733 CB 1.454 16 residues pruned to eliminate duplicates Z: 7 5.959 1.456 0.452 0.767 0.833 0.500 CA 1.090 7 residues pruned to eliminate duplicates Z: 97 55.585 2.273 0.633 0.560 0.927 0.625 CB 1.556 106 residues pruned to eliminate duplicates Z: 49 46.548 2.209 0.799 0.612 0.917 0.542 CB 1.659 49 residues pruned to eliminate duplicates Z: 37 25.155 2.112 0.614 0.452 0.861 0.611 CB 1.501 37 residues pruned to eliminate duplicates Z: 33 38.949 2.332 0.668 0.665 0.969 0.719 CB 1.569 33 residues pruned to eliminate duplicates Z: 9 7.306 1.777 0.437 0.509 0.750 0.375 CA 1.336 9 residues pruned to eliminate duplicates Z: 11 21.604 2.227 0.576 0.658 1.000 0.700 CB 1.681 11 residues pruned to eliminate duplicates Z: 10 11.946 1.907 0.235 0.871 1.000 0.889 CB 1.233 Z: 20 28.160 2.262 0.397 0.780 0.947 0.842 CB 1.685 20 residues pruned to eliminate duplicates Z: 44 43.822 2.249 0.776 0.626 0.930 0.651 CB 1.597 44 residues pruned to eliminate duplicates Z: 21 29.333 2.191 0.617 0.881 0.900 0.850 CB 1.489 21 residues pruned to eliminate duplicates Z: 6 5.438 1.514 0.220 0.688 1.000 0.400 CB 1.109 5 residues pruned to eliminate duplicates Z: 43 35.312 2.201 0.600 0.581 0.976 0.524 CB 1.466 53 residues pruned to eliminate duplicates Z: 34 40.468 2.293 0.743 0.666 0.970 0.727 CB 1.559 34 residues pruned to eliminate duplicates Z: 23 24.130 2.181 0.673 0.480 0.909 0.500 CB 1.583 23 residues pruned to eliminate duplicates Z: 21 12.908 2.318 0.263 0.246 0.800 0.450 CB 1.653 21 residues pruned to eliminate duplicates Z: 21 32.251 2.200 0.722 0.631 1.000 0.650 CA 1.683 21 residues pruned to eliminate duplicates Z: 40 46.604 2.325 0.689 0.665 0.974 0.744 CB 1.673 40 residues pruned to eliminate duplicates Z: 9 14.546 1.897 0.718 0.816 0.875 0.875 CA 1.371 9 residues pruned to eliminate duplicates Z: 18 27.497 2.077 0.484 0.905 1.000 0.941 CA 1.539 18 residues pruned to eliminate duplicates Z: 29 45.865 2.332 0.704 0.775 0.929 0.714 CA 1.841 29 residues pruned to eliminate duplicates Z: 44 44.739 2.250 0.746 0.625 0.953 0.674 CB 1.619 33 residues pruned to eliminate duplicates Z: 46 42.137 2.263 0.669 0.646 0.911 0.644 CB 1.593 46 residues pruned to eliminate duplicates Z: 10 4.412 1.742 0.166 0.216 0.889 0.667 CB 1.137 5 residues pruned to eliminate duplicates Z: 11 10.437 1.978 0.463 0.331 0.900 0.500 CB 1.525 11 residues pruned to eliminate duplicates Z: 17 29.296 2.298 0.644 0.771 1.000 0.812 CB 1.525 17 residues pruned to eliminate duplicates Z: 10 13.794 1.940 0.685 0.519 0.889 0.889 CA 1.553 Z: 10 10.926 2.137 0.158 0.509 0.889 0.444 CB 1.641 10 residues pruned to eliminate duplicates Z: 8 4.454 1.472 0.714 0.409 0.714 0.571 CB 1.027 8 residues pruned to eliminate duplicates Z: 13 22.864 2.393 0.325 0.787 1.000 0.917 CB 1.617 13 residues pruned to eliminate duplicates Z: 29 44.769 2.274 0.782 0.782 0.929 0.821 CB 1.754 29 residues pruned to eliminate duplicates Z: 8 8.247 2.012 -0.033 0.561 1.000 0.429 CA 1.509 8 residues pruned to eliminate duplicates Z: 28 13.040 2.162 0.319 0.258 0.815 0.444 CB 1.425 28 residues pruned to eliminate duplicates Z: 34 26.338 2.106 0.667 0.432 0.879 0.455 CB 1.595 34 residues pruned to eliminate duplicates Z: 7 4.863 1.627 0.071 0.398 1.000 0.667 O 1.269 Z: 15 30.017 2.323 0.560 0.781 1.000 0.786 CB 1.728 15 residues pruned to eliminate duplicates Z: 8 7.384 1.738 0.224 0.548 1.000 0.714 CB 1.251 5 residues pruned to eliminate duplicates Z: 26 23.402 2.159 0.626 0.528 0.920 0.680 CB 1.409 26 residues pruned to eliminate duplicates Z: 54 41.187 2.188 0.655 0.621 0.943 0.698 CB 1.477 64 residues pruned to eliminate duplicates Z: 14 8.609 1.677 0.273 0.434 0.923 0.462 CB 1.298 14 residues pruned to eliminate duplicates Z: 13 6.333 2.334 -0.002 0.107 0.833 0.417 CB 1.553 13 residues pruned to eliminate duplicates Z: 17 16.152 1.907 0.685 0.472 0.875 0.562 C 1.478 18 residues pruned to eliminate duplicates Z: 18 14.544 2.023 0.387 0.452 0.882 0.471 CB 1.497 18 residues pruned to eliminate duplicates Z: 30 38.656 2.175 0.631 0.750 0.966 0.655 CB 1.677 30 residues pruned to eliminate duplicates Z: 15 29.562 2.357 0.899 0.622 0.929 0.714 CB 1.694 14 residues pruned to eliminate duplicates Z: 21 39.632 2.204 0.990 0.880 1.000 0.700 CB 1.463 21 residues pruned to eliminate duplicates Z: 15 23.612 2.209 0.658 0.820 0.929 0.714 CB 1.406 15 residues pruned to eliminate duplicates Z: 6 2.093 1.722 -0.090 0.323 0.800 0.400 CB 0.907 Z: 8 3.549 1.342 0.838 0.423 1.000 0.286 CB 0.589 Z: 8 2.962 1.360 0.502 0.206 0.857 0.571 C 0.906 Z: 51 45.631 2.312 0.601 0.577 0.940 0.640 CB 1.723 51 residues pruned to eliminate duplicates Z: 112 66.910 2.276 0.737 0.591 0.919 0.550 CB 1.601 112 residues pruned to eliminate duplicates Z: 14 12.265 2.045 0.496 0.634 0.923 0.462 CB 1.062 Z: 9 5.988 2.149 0.237 0.093 0.875 0.625 CB 1.535 9 residues pruned to eliminate duplicates Z: 18 27.766 2.123 0.912 0.775 1.000 0.765 CB 1.301 18 residues pruned to eliminate duplicates Z: 46 39.767 2.206 0.642 0.617 0.911 0.689 CB 1.608 46 residues pruned to eliminate duplicates Z: 29 37.399 2.293 0.775 0.645 0.964 0.786 CB 1.573 29 residues pruned to eliminate duplicates Z: 8 13.886 2.294 0.110 0.740 1.000 0.857 CB 1.662 10 residues pruned to eliminate duplicates Z: 10 14.043 1.993 0.882 0.747 0.889 0.667 CB 1.126 10 residues pruned to eliminate duplicates Z: 43 31.839 2.160 0.618 0.569 0.929 0.667 CB 1.415 55 residues pruned to eliminate duplicates Z: 21 34.711 2.313 0.791 0.780 0.950 0.600 CB 1.541 21 residues pruned to eliminate duplicates Z: 39 43.178 2.245 0.613 0.665 0.947 0.711 CB 1.752 39 residues pruned to eliminate duplicates Z: 17 23.259 2.063 0.886 0.823 0.875 0.562 CB 1.291 17 residues pruned to eliminate duplicates Z: 45 50.860 2.284 0.759 0.633 0.955 0.636 CA 1.766 45 residues pruned to eliminate duplicates Z: 23 20.945 2.004 0.667 0.551 0.864 0.591 CB 1.473 23 residues pruned to eliminate duplicates Z: 39 44.730 2.251 0.912 0.618 0.921 0.605 CB 1.638 39 residues pruned to eliminate duplicates Z: 15 28.550 2.209 0.869 0.665 1.000 0.714 CA 1.586 15 residues pruned to eliminate duplicates Z: 21 37.599 2.293 0.908 0.728 0.950 0.750 CB 1.648 21 residues pruned to eliminate duplicates Z: 12 9.834 1.814 0.550 0.458 0.909 0.727 CB 1.211 Z: 6 4.497 1.394 0.321 0.710 0.800 0.600 C 1.128 6 residues pruned to eliminate duplicates Z: 12 8.218 1.736 0.694 0.233 0.818 0.545 CA 1.405 12 residues pruned to eliminate duplicates Z: 28 29.455 2.182 0.703 0.579 0.926 0.704 CB 1.527 28 residues pruned to eliminate duplicates Z: 30 29.969 2.394 0.494 0.452 0.897 0.517 CB 1.824 30 residues pruned to eliminate duplicates Z: 7 4.706 1.738 0.382 0.248 0.833 0.833 CB 1.283 12 residues pruned to eliminate duplicates Z: 9 13.360 1.827 0.740 0.517 1.000 0.625 CB 1.461 8 residues pruned to eliminate duplicates Z: 8 8.634 1.939 0.600 0.312 1.000 0.429 CB 1.295 8 residues pruned to eliminate duplicates Z: 29 33.014 2.204 0.822 0.604 0.929 0.714 CB 1.515 29 residues pruned to eliminate duplicates Z: 19 18.481 2.065 0.605 0.492 0.889 0.556 CB 1.490 19 residues pruned to eliminate duplicates Z: 7 10.097 2.112 0.489 0.659 0.833 0.500 CB 1.357 7 residues pruned to eliminate duplicates Z: 15 19.675 2.080 0.612 0.557 1.000 0.643 CA 1.484 15 residues pruned to eliminate duplicates Z: 70 54.539 2.327 0.679 0.566 0.913 0.565 CB 1.726 70 residues pruned to eliminate duplicates Z: 42 44.873 2.290 0.671 0.652 0.902 0.707 CB 1.761 42 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 6.982 1.831 0.463 0.434 0.750 0.250 CA 1.315 9 residues pruned to eliminate duplicates Z: 8 4.924 1.683 0.433 0.374 0.714 0.429 CB 1.236 8 residues pruned to eliminate duplicates Z: 26 19.029 2.041 0.513 0.509 0.880 0.520 CB 1.389 26 residues pruned to eliminate duplicates Z: 25 16.846 2.063 0.491 0.401 0.875 0.542 CB 1.419 25 residues pruned to eliminate duplicates Z: 12 12.638 2.025 0.742 0.408 0.909 0.545 CB 1.308 12 residues pruned to eliminate duplicates Z: 20 10.712 1.886 0.653 0.324 0.737 0.421 CB 1.298 14 residues pruned to eliminate duplicates Z: 11 20.966 2.181 0.681 0.702 1.000 0.700 CB 1.504 11 residues pruned to eliminate duplicates Z: 25 23.468 2.127 0.518 0.513 0.875 0.417 CA 1.673 25 residues pruned to eliminate duplicates Z: 11 12.465 2.010 0.271 0.706 1.000 0.700 CA 1.279 11 residues pruned to eliminate duplicates Z: 15 25.421 2.130 0.591 0.663 1.000 0.643 CB 1.724 15 residues pruned to eliminate duplicates Z: 28 16.003 1.968 0.496 0.428 0.815 0.444 CB 1.383 28 residues pruned to eliminate duplicates Z: 47 42.853 2.243 0.710 0.597 0.913 0.652 CB 1.644 47 residues pruned to eliminate duplicates Z: 14 21.382 2.160 0.525 0.694 1.000 0.692 CB 1.507 14 residues pruned to eliminate duplicates Z: 26 19.311 2.015 0.622 0.512 0.760 0.440 CB 1.537 26 residues pruned to eliminate duplicates Z: 15 15.455 2.061 0.388 0.636 0.929 0.571 CB 1.368 15 residues pruned to eliminate duplicates Z: 49 45.574 2.243 0.708 0.614 0.958 0.708 CB 1.609 49 residues pruned to eliminate duplicates Z: 26 20.406 1.975 0.534 0.505 0.960 0.560 CB 1.396 26 residues pruned to eliminate duplicates Z: 62 43.400 2.210 0.786 0.547 0.902 0.607 CB 1.492 72 residues pruned to eliminate duplicates Z: 20 37.368 2.322 0.597 0.875 1.000 0.789 CB 1.681 20 residues pruned to eliminate duplicates Z: 56 38.498 2.212 0.593 0.546 0.945 0.655 CB 1.489 56 residues pruned to eliminate duplicates Z: 47 45.918 2.279 0.760 0.631 0.957 0.696 CB 1.560 47 residues pruned to eliminate duplicates Z: 47 41.090 2.276 0.622 0.629 0.935 0.630 CB 1.555 47 residues pruned to eliminate duplicates Z: 35 43.436 2.289 0.752 0.697 0.941 0.647 CB 1.649 35 residues pruned to eliminate duplicates Z: 37 43.207 2.204 0.828 0.680 0.944 0.722 CB 1.604 37 residues pruned to eliminate duplicates Z: 54 40.133 2.237 0.649 0.536 0.943 0.642 CB 1.528 54 residues pruned to eliminate duplicates Z: 54 37.478 2.225 0.656 0.530 0.925 0.566 CB 1.467 54 residues pruned to eliminate duplicates Z: 36 43.795 2.224 0.826 0.670 0.971 0.686 CB 1.604 36 residues pruned to eliminate duplicates Z: 48 44.918 2.246 0.792 0.614 0.957 0.660 CB 1.527 48 residues pruned to eliminate duplicates Z: 50 40.917 2.215 0.716 0.583 0.939 0.592 CB 1.512 50 residues pruned to eliminate duplicates Z: 48 45.102 2.256 0.753 0.618 0.957 0.660 CB 1.554 48 residues pruned to eliminate duplicates Z: 47 44.803 2.231 0.757 0.623 0.957 0.630 CB 1.568 47 residues pruned to eliminate duplicates Z: 11 12.093 2.261 0.689 0.412 0.800 0.400 CB 1.372 11 residues pruned to eliminate duplicates Z: 16 10.831 2.018 0.581 0.259 0.800 0.333 CB 1.444 16 residues pruned to eliminate duplicates Z: 54 37.684 2.203 0.595 0.555 0.943 0.660 CB 1.480 54 residues pruned to eliminate duplicates Z: 48 42.587 2.204 0.720 0.615 0.957 0.660 CB 1.534 48 residues pruned to eliminate duplicates Z: 25 8.664 1.996 0.232 0.216 0.833 0.417 CB 1.205 25 residues pruned to eliminate duplicates Z: 46 42.910 2.221 0.743 0.641 0.933 0.711 CB 1.552 46 residues pruned to eliminate duplicates Z: 69 52.012 2.285 0.693 0.635 0.926 0.662 CB 1.550 69 residues pruned to eliminate duplicates Z: 80 59.465 2.286 0.769 0.619 0.937 0.544 CB 1.578 80 residues pruned to eliminate duplicates Z: 44 42.801 2.255 0.875 0.584 0.907 0.698 CB 1.571 44 residues pruned to eliminate duplicates Z: 49 46.214 2.260 0.816 0.613 0.917 0.542 CB 1.594 49 residues pruned to eliminate duplicates Z: 50 45.529 2.234 0.878 0.595 0.898 0.633 CB 1.576 50 residues pruned to eliminate duplicates Z: 24 38.906 2.283 0.826 0.736 0.957 0.652 CB 1.646 24 residues pruned to eliminate duplicates Z: 45 37.996 2.193 0.788 0.577 0.886 0.545 CB 1.531 45 residues pruned to eliminate duplicates Z: 58 49.514 2.221 0.872 0.567 0.877 0.667 CB 1.686 58 residues pruned to eliminate duplicates Z: 27 32.487 2.228 0.779 0.656 0.885 0.615 CB 1.571 27 residues pruned to eliminate duplicates Z: 43 50.069 2.311 0.957 0.614 0.929 0.619 CB 1.651 43 residues pruned to eliminate duplicates Z: 21 39.609 2.359 0.864 0.761 0.950 0.500 CB 1.681 21 residues pruned to eliminate duplicates Z: 59 45.329 2.256 0.876 0.550 0.845 0.621 CB 1.586 78 residues pruned to eliminate duplicates Z: 44 47.920 2.304 0.876 0.608 0.930 0.581 CB 1.641 44 residues pruned to eliminate duplicates Z: 25 29.228 2.148 0.875 0.647 0.875 0.542 CB 1.476 25 residues pruned to eliminate duplicates Z: 44 43.895 2.227 0.890 0.598 0.907 0.581 CB 1.597 44 residues pruned to eliminate duplicates Z: 59 45.849 2.226 0.759 0.543 0.897 0.621 CB 1.644 59 residues pruned to eliminate duplicates Z: 50 45.721 2.248 0.864 0.593 0.918 0.490 CB 1.553 50 residues pruned to eliminate duplicates Z: 34 40.975 2.282 0.881 0.594 0.909 0.606 CB 1.670 34 residues pruned to eliminate duplicates Z: 41 46.092 2.220 0.866 0.604 1.000 0.600 CB 1.593 41 residues pruned to eliminate duplicates Z: 38 31.475 2.110 0.817 0.582 0.919 0.622 CB 1.358 38 residues pruned to eliminate duplicates Z: 21 37.160 2.321 0.853 0.751 0.950 0.550 CB 1.626 21 residues pruned to eliminate duplicates Z: 44 49.813 2.295 0.949 0.616 0.930 0.698 CB 1.636 44 residues pruned to eliminate duplicates Z: 59 47.510 2.220 0.807 0.538 0.914 0.603 CB 1.639 59 residues pruned to eliminate duplicates Z: 48 49.148 2.257 0.815 0.621 0.957 0.702 CB 1.631 48 residues pruned to eliminate duplicates Z: 43 46.937 2.278 0.873 0.653 0.905 0.690 CB 1.627 43 residues pruned to eliminate duplicates Z: 23 21.170 2.058 0.852 0.477 0.864 0.500 CB 1.403 23 residues pruned to eliminate duplicates Z: 48 46.642 2.279 0.813 0.603 0.894 0.617 CB 1.671 48 residues pruned to eliminate duplicates Z: 46 48.806 2.310 0.820 0.621 0.911 0.667 CB 1.694 46 residues pruned to eliminate duplicates Z: 49 47.830 2.277 0.827 0.590 0.896 0.625 CB 1.700 49 residues pruned to eliminate duplicates Z: 59 46.219 2.204 0.746 0.557 0.931 0.586 CB 1.602 59 residues pruned to eliminate duplicates Z: 35 39.351 2.314 0.798 0.615 0.882 0.618 CB 1.649 35 residues pruned to eliminate duplicates Z: 59 47.934 2.226 0.778 0.572 0.914 0.586 CB 1.623 59 residues pruned to eliminate duplicates Z: 59 48.056 2.232 0.800 0.575 0.879 0.586 CB 1.662 59 residues pruned to eliminate duplicates Z: 33 47.445 2.344 0.872 0.663 0.938 0.750 CB 1.753 33 residues pruned to eliminate duplicates Z: 29 26.354 2.041 0.858 0.545 0.821 0.536 CB 1.530 29 residues pruned to eliminate duplicates Z: 41 32.845 2.212 0.840 0.511 0.800 0.600 CB 1.577 41 residues pruned to eliminate duplicates Z: 82 57.944 2.266 0.700 0.581 0.951 0.556 CB 1.626 59 residues pruned to eliminate duplicates Z: 7 4.320 1.380 1.341 0.405 0.667 0.500 CB 0.905 Z: 6 7.049 1.826 0.967 0.591 1.000 0.200 CB 0.804 Z: 47 46.188 2.284 0.766 0.624 0.978 0.674 CB 1.536 60 residues pruned to eliminate duplicates Z: 46 45.345 2.288 0.743 0.636 0.933 0.733 CB 1.598 53 residues pruned to eliminate duplicates Z: 22 35.276 2.254 0.609 0.818 1.000 0.667 CB 1.611 22 residues pruned to eliminate duplicates Z: 48 40.818 2.255 0.665 0.596 0.936 0.596 CB 1.546 48 residues pruned to eliminate duplicates Z: 47 44.959 2.250 0.630 0.636 0.978 0.696 CB 1.627 47 residues pruned to eliminate duplicates Z: 35 40.580 2.268 0.654 0.675 0.971 0.706 CB 1.627 35 residues pruned to eliminate duplicates Z: 53 43.238 2.226 0.773 0.555 0.962 0.673 CB 1.498 47 residues pruned to eliminate duplicates Z: 19 36.151 2.306 0.534 0.878 1.000 0.944 CB 1.748 19 residues pruned to eliminate duplicates Z: 56 36.210 2.182 0.586 0.533 0.927 0.618 CB 1.473 56 residues pruned to eliminate duplicates Z: 99 56.390 2.290 0.596 0.528 0.949 0.602 CB 1.597 99 residues pruned to eliminate duplicates Z: 16 17.819 2.051 0.612 0.600 0.867 0.533 CB 1.460 16 residues pruned to eliminate duplicates Z: 55 44.531 2.331 0.530 0.545 0.926 0.611 CB 1.757 55 residues pruned to eliminate duplicates Z: 34 44.953 2.270 0.729 0.695 0.939 0.606 CA 1.775 34 residues pruned to eliminate duplicates Z: 57 40.512 2.253 0.536 0.536 0.875 0.571 CB 1.726 57 residues pruned to eliminate duplicates Z: 105 56.999 2.276 0.652 0.531 0.904 0.606 CB 1.596 105 residues pruned to eliminate duplicates Z: 35 44.313 2.250 0.691 0.691 0.941 0.706 CB 1.782 35 residues pruned to eliminate duplicates Z: 50 47.713 2.398 0.603 0.523 0.959 0.612 CB 1.807 50 residues pruned to eliminate duplicates Z: 111 56.021 2.249 0.614 0.517 0.918 0.618 CB 1.577 111 residues pruned to eliminate duplicates Z: 37 41.882 2.191 0.660 0.632 0.972 0.667 CB 1.744 37 residues pruned to eliminate duplicates Z: 49 45.100 2.391 0.534 0.527 0.938 0.667 CB 1.843 49 residues pruned to eliminate duplicates Z: 35 42.716 2.250 0.649 0.669 0.971 0.618 CA 1.740 35 residues pruned to eliminate duplicates Z: 36 38.696 2.232 0.635 0.673 0.886 0.657 CA 1.726 36 residues pruned to eliminate duplicates Z: 57 43.231 2.268 0.545 0.514 0.929 0.536 CB 1.750 57 residues pruned to eliminate duplicates Z: 100 53.303 2.282 0.616 0.510 0.919 0.525 CB 1.564 100 residues pruned to eliminate duplicates Z: 58 46.659 2.309 0.602 0.529 0.947 0.544 CB 1.715 58 residues pruned to eliminate duplicates Z: 96 54.939 2.311 0.589 0.536 0.926 0.589 CB 1.600 96 residues pruned to eliminate duplicates Z: 98 58.192 2.274 0.696 0.548 0.897 0.567 CB 1.630 98 residues pruned to eliminate duplicates Z: 77 55.150 2.328 0.646 0.563 0.934 0.592 CB 1.661 77 residues pruned to eliminate duplicates Z: 52 47.411 2.331 0.735 0.537 0.902 0.608 CB 1.754 52 residues pruned to eliminate duplicates Z: 76 53.407 2.326 0.663 0.551 0.933 0.560 CB 1.624 76 residues pruned to eliminate duplicates Z: 50 46.428 2.371 0.655 0.496 0.939 0.490 CB 1.807 50 residues pruned to eliminate duplicates Z: 36 48.011 2.248 0.840 0.669 0.971 0.629 CB 1.727 36 residues pruned to eliminate duplicates Z: 21 42.408 2.378 0.738 0.855 0.950 0.900 CB 1.783 21 residues pruned to eliminate duplicates Z: 39 38.299 2.188 0.667 0.608 0.895 0.579 CB 1.717 39 residues pruned to eliminate duplicates Z: 55 48.178 2.324 0.665 0.527 0.944 0.593 CB 1.748 55 residues pruned to eliminate duplicates Z: 56 45.913 2.280 0.654 0.528 0.927 0.545 CB 1.722 56 residues pruned to eliminate duplicates Z: 97 57.456 2.311 0.608 0.527 0.948 0.521 CB 1.621 97 residues pruned to eliminate duplicates Z: 96 59.745 2.313 0.644 0.550 0.947 0.568 CB 1.621 96 residues pruned to eliminate duplicates Z: 64 40.819 2.327 0.613 0.456 0.921 0.571 CB 1.557 64 residues pruned to eliminate duplicates Z: 54 48.678 2.344 0.652 0.518 0.962 0.509 CB 1.762 55 residues pruned to eliminate duplicates Z: 6 6.938 1.814 0.801 0.472 0.800 0.200 CA 1.221 6 residues pruned to eliminate duplicates Z: 55 45.196 2.304 0.655 0.498 0.944 0.593 CB 1.710 55 residues pruned to eliminate duplicates Z: 55 47.293 2.323 0.672 0.509 0.944 0.574 CB 1.738 55 residues pruned to eliminate duplicates Z: 67 41.539 2.272 0.702 0.465 0.924 0.455 CB 1.483 67 residues pruned to eliminate duplicates Z: 55 47.290 2.297 0.639 0.551 0.926 0.648 CB 1.757 55 residues pruned to eliminate duplicates Z: 96 56.933 2.317 0.590 0.531 0.926 0.568 CB 1.660 96 residues pruned to eliminate duplicates Z: 17 8.816 2.140 0.228 0.211 0.812 0.375 CB 1.451 17 residues pruned to eliminate duplicates Z: 22 15.207 2.286 0.480 0.248 0.857 0.381 CB 1.530 22 residues pruned to eliminate duplicates Z: 96 57.421 2.324 0.582 0.554 0.916 0.621 CB 1.660 96 residues pruned to eliminate duplicates Z: 99 58.742 2.314 0.618 0.551 0.939 0.602 CB 1.607 99 residues pruned to eliminate duplicates Z: 60 39.574 2.217 0.561 0.504 0.881 0.508 CB 1.682 60 residues pruned to eliminate duplicates Z: 56 47.822 2.305 0.680 0.530 0.964 0.582 CB 1.678 56 residues pruned to eliminate duplicates Z: 97 59.002 2.316 0.623 0.561 0.948 0.542 CB 1.594 97 residues pruned to eliminate duplicates Z: 100 62.760 2.284 0.754 0.568 0.949 0.566 CB 1.552 100 residues pruned to eliminate duplicates Z: 98 58.927 2.291 0.624 0.554 0.948 0.577 CB 1.609 98 residues pruned to eliminate duplicates Z: 48 41.354 2.252 0.762 0.584 0.936 0.681 CB 1.498 48 residues pruned to eliminate duplicates Z: 64 39.074 2.326 0.531 0.467 0.921 0.492 CB 1.553 64 residues pruned to eliminate duplicates Z: 105 56.461 2.239 0.720 0.540 0.904 0.577 CB 1.531 105 residues pruned to eliminate duplicates Z: 95 59.401 2.320 0.611 0.569 0.936 0.628 CB 1.637 95 residues pruned to eliminate duplicates Z: 97 59.707 2.296 0.651 0.556 0.938 0.542 CB 1.623 97 residues pruned to eliminate duplicates Z: 42 38.269 2.244 0.737 0.590 0.927 0.634 CB 1.517 42 residues pruned to eliminate duplicates Z: 47 35.911 2.241 0.622 0.587 0.935 0.630 CB 1.434 47 residues pruned to eliminate duplicates Z: 21 37.937 2.409 0.792 0.720 0.950 0.650 CB 1.696 21 residues pruned to eliminate duplicates Z: 58 32.671 2.240 0.433 0.482 0.930 0.544 CB 1.476 58 residues pruned to eliminate duplicates Z: 43 40.265 2.307 0.652 0.622 0.952 0.643 CB 1.525 43 residues pruned to eliminate duplicates Z: 45 40.217 2.234 0.714 0.577 0.977 0.614 CB 1.505 45 residues pruned to eliminate duplicates Z: 46 36.105 2.244 0.638 0.580 0.933 0.667 CB 1.453 46 residues pruned to eliminate duplicates Z: 102 57.085 2.286 0.662 0.538 0.901 0.614 CB 1.599 102 residues pruned to eliminate duplicates Z: 93 64.239 2.342 0.727 0.575 0.935 0.587 CB 1.647 93 residues pruned to eliminate duplicates Z: 98 57.792 2.255 0.663 0.555 0.918 0.557 CB 1.617 98 residues pruned to eliminate duplicates Z: 50 37.008 2.308 0.678 0.514 0.918 0.551 CB 1.465 50 residues pruned to eliminate duplicates Z: 44 39.245 2.306 0.689 0.578 0.930 0.628 CB 1.533 44 residues pruned to eliminate duplicates Z: 45 39.778 2.281 0.682 0.604 0.955 0.591 CB 1.483 45 residues pruned to eliminate duplicates Z: 42 34.520 2.296 0.611 0.590 0.927 0.610 CB 1.443 42 residues pruned to eliminate duplicates Z: 97 62.293 2.306 0.701 0.567 0.917 0.594 CB 1.658 97 residues pruned to eliminate duplicates Z: 44 37.688 2.275 0.614 0.588 0.930 0.674 CB 1.546 44 residues pruned to eliminate duplicates Z: 41 41.204 2.314 0.697 0.601 0.975 0.575 CB 1.547 41 residues pruned to eliminate duplicates Z: 44 40.700 2.323 0.644 0.618 0.977 0.721 CB 1.488 44 residues pruned to eliminate duplicates Z: 25 16.701 2.100 0.487 0.426 0.917 0.458 CB 1.285 6 1.736 1.594 0.193 0.287 0.800 0.600 CA 0.648 ? Z: 7 4.941 1.541 0.566 0.469 1.000 0.833 CB 0.863 7 residues pruned to eliminate duplicates Z: 45 39.363 2.223 0.692 0.598 0.932 0.705 CB 1.542 70 residues pruned to eliminate duplicates Z: 41 39.257 2.302 0.681 0.589 0.950 0.675 CB 1.550 41 residues pruned to eliminate duplicates Z: 44 40.364 2.298 0.751 0.604 0.930 0.605 CB 1.490 44 residues pruned to eliminate duplicates Z: 16 12.838 2.045 0.771 0.369 0.800 0.600 CB 1.316 Z: 10 12.896 2.245 0.382 0.589 0.889 0.333 CB 1.432 5 residues pruned to eliminate duplicates Z: 9 21.289 2.348 0.483 0.718 1.000 0.500 CB 1.775 9 residues pruned to eliminate duplicates Z: 9 21.659 2.151 0.705 0.829 1.000 0.375 CA 1.571 9 residues pruned to eliminate duplicates Z: 9 17.337 2.093 0.675 0.767 1.000 0.500 CA 1.380 9 residues pruned to eliminate duplicates Z: 97 60.129 2.285 0.659 0.569 0.927 0.656 CB 1.633 118 residues pruned to eliminate duplicates Z: 43 39.196 2.324 0.651 0.615 0.929 0.643 CB 1.523 43 residues pruned to eliminate duplicates Z: 108 61.665 2.278 0.719 0.528 0.925 0.570 CB 1.600 108 residues pruned to eliminate duplicates Z: 44 38.483 2.288 0.623 0.604 0.930 0.674 CB 1.539 44 residues pruned to eliminate duplicates 163 residues left after pruning, divided into chains as follows: A: 4 B: 152 C: 7 CC for partial structure against native data = 29.83 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.474, Connect. = 0.697 for dens.mod. cycle 1 = 0.300, Contrast = 0.545, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.629, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.629, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.635, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.635, Connect. = 0.774 for dens.mod. cycle 6 = 0.300, Contrast = 0.638, Connect. = 0.777 for dens.mod. cycle 7 = 0.300, Contrast = 0.637, Connect. = 0.778 for dens.mod. cycle 8 = 0.300, Contrast = 0.638, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.637, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1821 peaks > 0.5 sigma used to seed fragment search Space for about 305 unique residues taking solvent into account 331 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 33 44.764 2.408 0.727 0.625 0.938 0.594 CA 1.805 B: 21 39.238 2.298 0.646 0.845 1.000 0.800 CB 1.725 C: 21 39.571 2.375 0.696 0.832 0.950 0.600 CB 1.736 D: 19 32.756 2.282 0.488 0.852 0.944 0.667 CB 1.780 19 residues pruned to eliminate duplicates E: 44 46.146 2.323 0.762 0.607 0.907 0.605 CB 1.712 33 residues pruned to eliminate duplicates F: 21 40.149 2.351 0.601 0.883 1.000 0.850 CB 1.725 21 residues pruned to eliminate duplicates G: 19 32.423 2.395 0.383 0.843 0.944 0.778 CA 1.819 19 residues pruned to eliminate duplicates H: 16 28.363 2.207 0.792 0.791 0.933 0.800 CB 1.537 I: 21 37.364 2.370 0.624 0.823 0.950 0.750 CA 1.727 21 residues pruned to eliminate duplicates J: 48 48.034 2.331 0.713 0.624 0.936 0.660 CB 1.667 21 residues pruned to eliminate duplicates K: 18 26.713 2.215 0.497 0.783 1.000 0.647 CB 1.524 18 residues pruned to eliminate duplicates L: 17 38.606 2.384 0.578 0.918 1.000 0.875 CB 1.809 17 residues pruned to eliminate duplicates M: 21 39.682 2.342 0.722 0.826 0.950 0.800 CA 1.747 21 residues pruned to eliminate duplicates N: 21 30.666 2.303 0.389 0.856 0.950 0.900 CB 1.663 21 residues pruned to eliminate duplicates O: 20 31.465 2.377 0.300 0.870 1.000 0.842 CB 1.706 20 residues pruned to eliminate duplicates P: 20 37.748 2.397 0.617 0.838 0.947 0.842 CA 1.763 20 residues pruned to eliminate duplicates Q: 95 65.069 2.310 0.730 0.612 0.915 0.617 CB 1.651 97 residues pruned to eliminate duplicates R: 24 27.681 2.059 0.520 0.731 0.957 0.652 CB 1.566 24 residues pruned to eliminate duplicates S: 46 32.048 2.086 0.724 0.597 0.911 0.600 CB 1.330 16 residues pruned to eliminate duplicates T: 20 41.991 2.339 0.817 0.850 1.000 0.737 CB 1.680 20 residues pruned to eliminate duplicates U: 88 58.101 2.335 0.688 0.549 0.897 0.575 CB 1.682 57 residues pruned to eliminate duplicates V: 34 44.901 2.390 0.737 0.628 0.939 0.727 CA 1.777 34 residues pruned to eliminate duplicates W: 15 37.782 2.396 0.887 0.844 1.000 0.714 CB 1.662 15 residues pruned to eliminate duplicates X: 56 45.201 2.340 0.621 0.527 0.964 0.600 CB 1.624 56 residues pruned to eliminate duplicates Y: 16 30.567 2.301 0.642 0.783 1.000 0.733 CB 1.629 16 residues pruned to eliminate duplicates Z: 20 43.889 2.379 0.738 0.867 1.000 0.895 CB 1.781 20 residues pruned to eliminate duplicates Z: 16 22.921 2.412 0.056 0.877 0.933 0.867 CA 1.807 16 residues pruned to eliminate duplicates Z: 43 33.578 2.084 0.706 0.605 0.929 0.476 CB 1.420 45 residues pruned to eliminate duplicates Z: 21 35.761 2.328 0.461 0.872 1.000 0.850 CB 1.713 21 residues pruned to eliminate duplicates Z: 17 30.032 2.247 0.691 0.786 1.000 0.812 CB 1.536 17 residues pruned to eliminate duplicates Z: 25 31.551 2.328 0.672 0.588 0.875 0.667 CB 1.737 25 residues pruned to eliminate duplicates Z: 16 26.819 2.306 0.496 0.803 1.000 0.733 CB 1.540 16 residues pruned to eliminate duplicates Z: 20 38.944 2.368 0.500 0.869 1.000 0.842 CB 1.838 20 residues pruned to eliminate duplicates Z: 18 35.610 2.353 0.855 0.770 0.882 0.529 CA 1.767 18 residues pruned to eliminate duplicates Z: 17 29.148 2.279 0.728 0.813 0.938 0.750 CB 1.503 17 residues pruned to eliminate duplicates Z: 21 36.556 2.311 0.622 0.869 1.000 0.600 CB 1.593 21 residues pruned to eliminate duplicates Z: 15 34.210 2.324 0.820 0.871 1.000 0.929 CB 1.576 15 residues pruned to eliminate duplicates Z: 20 39.831 2.375 0.619 0.857 1.000 0.947 CB 1.752 20 residues pruned to eliminate duplicates Z: 36 40.125 2.281 0.817 0.614 0.886 0.714 CB 1.659 36 residues pruned to eliminate duplicates Z: 14 31.238 2.364 0.594 0.839 1.000 0.692 CB 1.716 14 residues pruned to eliminate duplicates Z: 21 36.543 2.344 0.586 0.853 0.950 0.750 CA 1.709 21 residues pruned to eliminate duplicates Z: 37 47.316 2.322 0.803 0.700 0.917 0.722 CB 1.713 37 residues pruned to eliminate duplicates Z: 17 25.898 2.212 0.463 0.822 1.000 0.750 CB 1.513 17 residues pruned to eliminate duplicates Z: 47 49.329 2.311 0.789 0.620 0.913 0.630 CB 1.721 44 residues pruned to eliminate duplicates Z: 7 9.448 2.001 0.518 0.548 0.833 0.500 CB 1.454 7 residues pruned to eliminate duplicates Z: 19 40.775 2.384 0.816 0.797 1.000 0.722 CA 1.711 19 residues pruned to eliminate duplicates Z: 35 51.437 2.343 0.888 0.702 0.941 0.676 CA 1.763 35 residues pruned to eliminate duplicates Z: 35 41.594 2.336 0.725 0.629 0.912 0.676 CB 1.720 35 residues pruned to eliminate duplicates Z: 17 31.694 2.293 0.778 0.741 1.000 0.500 CB 1.567 17 residues pruned to eliminate duplicates Z: 21 35.007 2.302 0.670 0.875 0.950 0.750 CB 1.559 21 residues pruned to eliminate duplicates Z: 48 47.760 2.339 0.699 0.623 0.979 0.596 CB 1.595 48 residues pruned to eliminate duplicates Z: 94 67.132 2.300 0.767 0.605 0.903 0.710 CB 1.716 94 residues pruned to eliminate duplicates Z: 20 44.667 2.419 0.808 0.848 0.947 0.632 CB 1.835 20 residues pruned to eliminate duplicates Z: 77 60.406 2.330 0.764 0.581 0.921 0.526 CB 1.693 77 residues pruned to eliminate duplicates Z: 35 52.373 2.326 0.900 0.678 0.941 0.647 CA 1.833 35 residues pruned to eliminate duplicates Z: 37 42.096 2.224 0.730 0.680 0.889 0.556 CB 1.738 37 residues pruned to eliminate duplicates Z: 58 45.939 2.294 0.668 0.535 0.930 0.614 CB 1.652 58 residues pruned to eliminate duplicates Z: 16 33.976 2.397 0.664 0.804 1.000 0.800 CB 1.687 16 residues pruned to eliminate duplicates Z: 18 43.491 2.225 1.000 0.876 1.000 0.529 CB 1.723 18 residues pruned to eliminate duplicates Z: 55 50.427 2.390 0.623 0.520 0.944 0.574 CB 1.837 55 residues pruned to eliminate duplicates Z: 19 28.797 2.386 0.204 0.858 0.944 0.778 CA 1.841 19 residues pruned to eliminate duplicates Z: 15 22.228 2.172 0.463 0.799 1.000 0.786 CB 1.439 15 residues pruned to eliminate duplicates Z: 16 28.407 2.167 0.782 0.812 0.933 0.733 CA 1.551 16 residues pruned to eliminate duplicates Z: 21 39.538 2.258 0.994 0.832 0.950 0.400 CB 1.551 21 residues pruned to eliminate duplicates Z: 14 21.670 2.184 0.456 0.879 0.923 0.769 CB 1.484 14 residues pruned to eliminate duplicates Z: 56 41.321 2.290 0.640 0.515 0.909 0.545 CB 1.607 56 residues pruned to eliminate duplicates Z: 36 50.869 2.369 0.730 0.696 0.971 0.714 CB 1.805 36 residues pruned to eliminate duplicates Z: 21 47.005 2.378 0.908 0.833 1.000 0.700 CB 1.737 21 residues pruned to eliminate duplicates Z: 21 35.153 2.257 0.694 0.852 1.000 0.750 CB 1.521 21 residues pruned to eliminate duplicates Z: 36 43.553 2.340 0.747 0.645 0.943 0.657 CB 1.669 36 residues pruned to eliminate duplicates Z: 55 49.871 2.384 0.612 0.529 0.963 0.556 CB 1.783 55 residues pruned to eliminate duplicates Z: 23 39.714 2.365 0.734 0.729 0.955 0.727 CA 1.760 23 residues pruned to eliminate duplicates Z: 37 49.938 2.333 0.750 0.698 0.944 0.750 CB 1.801 37 residues pruned to eliminate duplicates Z: 56 42.085 2.309 0.570 0.534 0.873 0.564 CB 1.735 56 residues pruned to eliminate duplicates Z: 16 26.524 2.265 0.718 0.840 0.933 0.533 CB 1.407 16 residues pruned to eliminate duplicates Z: 21 14.612 1.850 0.504 0.537 0.900 0.500 CB 1.258 21 residues pruned to eliminate duplicates Z: 18 28.461 2.153 0.535 0.853 1.000 0.765 CB 1.543 18 residues pruned to eliminate duplicates Z: 17 28.667 2.185 0.669 0.797 0.938 0.625 CB 1.615 17 residues pruned to eliminate duplicates Z: 57 47.024 2.375 0.530 0.522 0.911 0.536 CB 1.858 57 residues pruned to eliminate duplicates Z: 12 23.759 2.341 0.479 0.799 1.000 0.455 CB 1.593 12 residues pruned to eliminate duplicates Z: 16 22.846 2.084 0.658 0.771 0.933 0.800 CB 1.439 16 residues pruned to eliminate duplicates Z: 20 36.065 2.334 0.434 0.860 1.000 0.842 CA 1.818 20 residues pruned to eliminate duplicates Z: 16 24.161 2.200 0.562 0.778 0.933 0.733 CA 1.523 16 residues pruned to eliminate duplicates Z: 20 42.281 2.345 0.679 0.862 1.000 0.684 CB 1.808 20 residues pruned to eliminate duplicates Z: 41 46.843 2.299 0.609 0.647 0.975 0.600 CB 1.789 41 residues pruned to eliminate duplicates Z: 9 11.002 1.838 0.963 0.587 0.875 0.375 CB 1.133 7 residues pruned to eliminate duplicates Z: 12 10.234 1.793 0.928 0.483 0.818 0.455 CB 1.110 12 residues pruned to eliminate duplicates Z: 10 15.959 1.865 0.455 0.873 1.000 0.667 CA 1.428 10 residues pruned to eliminate duplicates Z: 79 56.339 2.335 0.661 0.555 0.910 0.615 CB 1.712 79 residues pruned to eliminate duplicates Z: 98 62.685 2.336 0.662 0.582 0.918 0.649 CB 1.652 98 residues pruned to eliminate duplicates Z: 16 25.410 2.262 0.544 0.802 0.933 0.800 CB 1.546 16 residues pruned to eliminate duplicates Z: 15 20.196 2.145 0.578 0.747 0.929 0.714 CB 1.378 15 residues pruned to eliminate duplicates Z: 9 10.157 1.690 0.572 0.850 1.000 0.625 CB 1.002 9 residues pruned to eliminate duplicates Z: 20 35.177 2.331 0.755 0.818 0.842 0.737 CA 1.777 20 residues pruned to eliminate duplicates Z: 20 42.919 2.356 0.730 0.895 1.000 0.789 CB 1.731 20 residues pruned to eliminate duplicates Z: 57 52.014 2.306 0.710 0.564 0.946 0.554 CB 1.750 57 residues pruned to eliminate duplicates Z: 17 26.547 2.193 0.563 0.764 1.000 0.688 CB 1.531 17 residues pruned to eliminate duplicates Z: 57 49.230 2.338 0.631 0.533 0.929 0.625 CB 1.798 57 residues pruned to eliminate duplicates Z: 21 33.472 2.216 0.558 0.877 0.950 0.700 CB 1.656 21 residues pruned to eliminate duplicates Z: 17 30.008 2.248 0.843 0.739 0.938 0.562 CB 1.559 17 residues pruned to eliminate duplicates Z: 17 26.114 2.212 0.764 0.810 0.875 0.438 CB 1.460 17 residues pruned to eliminate duplicates Z: 9 15.119 1.829 0.666 0.882 1.000 0.625 CB 1.269 9 residues pruned to eliminate duplicates Z: 22 21.939 2.150 0.632 0.496 0.857 0.714 CB 1.597 22 residues pruned to eliminate duplicates Z: 16 29.231 2.221 0.644 0.829 1.000 0.733 CB 1.556 16 residues pruned to eliminate duplicates Z: 38 40.483 2.240 0.537 0.652 0.946 0.811 CB 1.773 38 residues pruned to eliminate duplicates Z: 8 12.650 1.881 0.919 0.803 0.857 0.714 CA 1.187 8 residues pruned to eliminate duplicates Z: 15 13.117 1.798 0.701 0.576 0.929 0.571 CB 1.147 9 residues pruned to eliminate duplicates Z: 9 11.939 1.771 0.568 0.828 1.000 1.000 CB 1.145 9 residues pruned to eliminate duplicates Z: 20 31.258 2.313 0.560 0.850 0.895 0.789 CB 1.646 20 residues pruned to eliminate duplicates Z: 20 38.425 2.335 0.603 0.873 1.000 0.895 CB 1.715 20 residues pruned to eliminate duplicates Z: 89 57.794 2.310 0.673 0.543 0.932 0.682 CB 1.640 89 residues pruned to eliminate duplicates Z: 55 43.698 2.353 0.559 0.553 0.944 0.667 CB 1.630 55 residues pruned to eliminate duplicates Z: 10 10.047 2.382 0.259 0.178 0.889 0.556 CB 1.853 10 residues pruned to eliminate duplicates Z: 8 12.058 1.657 0.728 0.882 1.000 1.000 CA 1.151 8 residues pruned to eliminate duplicates Z: 6 9.107 1.785 0.586 0.814 0.800 0.800 CB 1.368 6 residues pruned to eliminate duplicates Z: 8 12.146 1.916 0.521 0.886 1.000 0.714 CB 1.136 8 residues pruned to eliminate duplicates Z: 8 11.221 2.122 0.378 0.611 1.000 0.714 CA 1.306 8 residues pruned to eliminate duplicates Z: 15 29.608 2.349 0.570 0.839 1.000 0.929 CB 1.603 15 residues pruned to eliminate duplicates Z: 20 40.568 2.339 0.856 0.887 0.947 0.579 CB 1.631 20 residues pruned to eliminate duplicates Z: 34 40.410 2.320 0.704 0.614 0.909 0.636 CB 1.757 34 residues pruned to eliminate duplicates Z: 16 31.618 2.282 0.823 0.802 1.000 0.467 CB 1.508 16 residues pruned to eliminate duplicates Z: 11 14.767 1.943 0.742 0.563 1.000 0.800 CA 1.298 11 residues pruned to eliminate duplicates Z: 20 9.843 1.767 0.625 0.423 0.789 0.368 CB 1.079 10 residues pruned to eliminate duplicates Z: 42 39.485 2.218 0.661 0.587 0.927 0.659 CA 1.662 42 residues pruned to eliminate duplicates Z: 53 49.887 2.380 0.617 0.557 0.923 0.635 CB 1.842 53 residues pruned to eliminate duplicates Z: 26 23.388 2.009 0.796 0.521 0.880 0.560 CB 1.444 26 residues pruned to eliminate duplicates Z: 24 11.665 1.832 0.452 0.471 0.870 0.478 CB 1.083 24 residues pruned to eliminate duplicates Z: 31 39.804 2.325 0.781 0.582 0.900 0.700 CB 1.802 31 residues pruned to eliminate duplicates Z: 90 54.988 2.294 0.687 0.540 0.910 0.618 CB 1.592 90 residues pruned to eliminate duplicates Z: 9 14.993 1.905 0.558 0.874 1.000 0.875 CA 1.300 9 residues pruned to eliminate duplicates Z: 7 10.481 1.695 1.074 0.570 0.833 0.667 CB 1.365 Z: 21 24.291 2.158 0.645 0.506 0.950 0.650 CB 1.602 21 residues pruned to eliminate duplicates Z: 23 14.787 1.924 0.623 0.492 0.864 0.545 CB 1.179 23 residues pruned to eliminate duplicates Z: 25 36.634 2.194 0.766 0.690 0.958 0.583 CB 1.692 25 residues pruned to eliminate duplicates Z: 53 47.894 2.386 0.576 0.541 0.923 0.635 CB 1.839 53 residues pruned to eliminate duplicates Z: 10 7.990 1.845 0.678 0.308 0.889 0.667 CA 1.198 10 residues pruned to eliminate duplicates Z: 41 30.857 2.260 0.462 0.552 0.900 0.750 CB 1.560 41 residues pruned to eliminate duplicates Z: 15 5.546 1.670 0.360 0.342 0.786 0.214 CB 0.986 5 residues pruned to eliminate duplicates Z: 21 14.289 1.852 0.645 0.540 0.900 0.650 CB 1.120 21 residues pruned to eliminate duplicates Z: 39 49.665 2.331 0.850 0.651 0.921 0.579 CA 1.762 39 residues pruned to eliminate duplicates Z: 17 33.892 2.220 0.983 0.845 0.938 0.812 CB 1.526 17 residues pruned to eliminate duplicates Z: 55 43.836 2.314 0.647 0.550 0.926 0.611 CB 1.609 55 residues pruned to eliminate duplicates Z: 20 17.297 1.930 0.626 0.578 0.947 0.579 CB 1.238 20 residues pruned to eliminate duplicates Z: 34 45.321 2.268 0.674 0.686 1.000 0.636 CB 1.751 33 residues pruned to eliminate duplicates Z: 7 4.102 1.640 0.519 0.412 0.833 0.667 CB 0.885 7 residues pruned to eliminate duplicates Z: 13 10.365 1.795 0.634 0.458 0.750 0.583 CB 1.420 16 residues pruned to eliminate duplicates Z: 6 6.406 1.387 0.374 0.737 1.000 0.600 N 1.215 6 residues pruned to eliminate duplicates Z: 11 8.473 2.048 0.403 0.565 0.800 0.800 CB 1.094 11 residues pruned to eliminate duplicates Z: 55 41.190 2.287 0.552 0.548 0.870 0.556 CB 1.731 55 residues pruned to eliminate duplicates Z: 19 40.285 2.385 0.666 0.843 0.944 0.833 CB 1.884 19 residues pruned to eliminate duplicates Z: 6 6.763 1.816 0.095 0.828 1.000 0.800 CA 1.144 6 residues pruned to eliminate duplicates Z: 10 9.280 2.168 0.324 0.597 0.778 0.667 CA 1.263 10 residues pruned to eliminate duplicates Z: 16 12.445 2.301 0.286 0.232 0.867 0.467 CB 1.710 16 residues pruned to eliminate duplicates Z: 7 9.443 1.682 0.699 0.571 1.000 0.500 CA 1.261 7 residues pruned to eliminate duplicates Z: 9 12.809 1.825 0.490 0.875 1.000 1.000 CB 1.211 9 residues pruned to eliminate duplicates Z: 50 49.258 2.294 0.752 0.578 0.939 0.694 CB 1.730 50 residues pruned to eliminate duplicates Z: 8 12.622 2.007 0.465 0.894 1.000 1.000 CB 1.163 8 residues pruned to eliminate duplicates Z: 20 37.830 2.323 0.559 0.834 1.000 0.789 CB 1.796 20 residues pruned to eliminate duplicates Z: 55 46.168 2.316 0.692 0.578 0.944 0.593 CB 1.576 55 residues pruned to eliminate duplicates Z: 15 23.207 2.144 0.476 0.785 0.929 0.714 CA 1.643 15 residues pruned to eliminate duplicates Z: 11 10.120 1.794 0.902 0.544 0.800 0.600 CB 1.123 11 residues pruned to eliminate duplicates Z: 8 6.516 1.932 0.338 0.402 0.714 0.143 CA 1.478 8 residues pruned to eliminate duplicates Z: 9 7.005 1.840 0.503 0.459 0.750 0.500 CB 1.245 9 residues pruned to eliminate duplicates Z: 19 37.065 2.372 0.477 0.843 1.000 0.778 CB 1.857 19 residues pruned to eliminate duplicates Z: 50 48.579 2.382 0.597 0.529 0.939 0.653 CB 1.888 50 residues pruned to eliminate duplicates Z: 16 22.824 2.232 0.655 0.584 0.867 0.600 CB 1.698 16 residues pruned to eliminate duplicates Z: 6 3.230 1.518 0.094 0.258 1.000 0.400 C 1.147 Z: 6 6.859 1.526 0.652 0.840 1.000 1.000 CA 0.908 6 residues pruned to eliminate duplicates Z: 35 34.182 2.186 0.779 0.633 0.912 0.647 CB 1.459 35 residues pruned to eliminate duplicates Z: 45 51.782 2.353 0.718 0.654 0.932 0.614 CB 1.796 45 residues pruned to eliminate duplicates Z: 18 29.572 2.188 0.361 0.913 1.000 0.941 CA 1.704 18 residues pruned to eliminate duplicates Z: 17 22.878 2.068 0.755 0.729 0.938 0.625 CB 1.367 17 residues pruned to eliminate duplicates Z: 51 52.390 2.293 0.717 0.621 0.940 0.640 CB 1.785 51 residues pruned to eliminate duplicates Z: 18 8.371 1.843 0.548 0.444 0.706 0.471 CB 1.067 18 residues pruned to eliminate duplicates Z: 21 36.914 2.304 0.581 0.863 1.000 0.900 CB 1.662 21 residues pruned to eliminate duplicates Z: 13 10.203 1.742 0.775 0.501 0.833 0.833 CB 1.141 13 residues pruned to eliminate duplicates Z: 18 11.153 2.231 0.322 0.279 0.941 0.529 CB 1.250 18 residues pruned to eliminate duplicates Z: 15 26.146 2.115 0.775 0.825 1.000 0.786 CB 1.406 15 residues pruned to eliminate duplicates Z: 20 25.293 2.124 0.750 0.573 0.947 0.579 CA 1.536 20 residues pruned to eliminate duplicates Z: 49 31.411 2.239 0.531 0.462 0.875 0.562 CB 1.572 49 residues pruned to eliminate duplicates Z: 13 16.915 2.163 0.707 0.455 1.000 0.417 CB 1.385 13 residues pruned to eliminate duplicates Z: 22 30.886 2.301 0.597 0.724 0.952 0.714 CA 1.573 22 residues pruned to eliminate duplicates Z: 77 45.643 2.267 0.624 0.558 0.868 0.513 CB 1.548 77 residues pruned to eliminate duplicates Z: 49 42.853 2.341 0.596 0.562 0.958 0.604 CB 1.626 49 residues pruned to eliminate duplicates Z: 10 10.022 1.811 0.292 0.605 0.889 0.556 CA 1.453 10 residues pruned to eliminate duplicates Z: 10 3.556 1.437 0.342 0.495 0.667 0.333 CB 0.926 10 residues pruned to eliminate duplicates Z: 26 29.858 2.121 0.749 0.597 0.880 0.640 CA 1.667 26 residues pruned to eliminate duplicates Z: 15 6.030 2.087 0.183 0.095 0.714 0.429 CB 1.536 15 residues pruned to eliminate duplicates Z: 38 33.452 2.204 0.579 0.616 0.865 0.676 CB 1.636 38 residues pruned to eliminate duplicates Z: 7 5.862 1.677 0.285 0.504 1.000 0.667 CB 1.106 7 residues pruned to eliminate duplicates Z: 57 42.817 2.309 0.668 0.532 0.911 0.679 CB 1.581 57 residues pruned to eliminate duplicates Z: 17 15.443 2.413 0.356 0.299 0.938 0.438 CB 1.576 17 residues pruned to eliminate duplicates Z: 9 4.545 1.964 -0.055 0.225 0.875 0.750 CB 1.366 Z: 12 9.576 1.757 0.709 0.490 0.909 0.636 CB 1.069 12 residues pruned to eliminate duplicates Z: 8 20.979 2.245 0.751 0.779 1.000 0.857 CA 1.577 8 residues pruned to eliminate duplicates Z: 45 52.560 2.331 0.686 0.652 0.955 0.591 CB 1.833 45 residues pruned to eliminate duplicates Z: 36 39.475 2.167 0.665 0.657 0.971 0.457 CB 1.646 36 residues pruned to eliminate duplicates Z: 68 59.446 2.378 0.668 0.574 0.955 0.627 CB 1.786 68 residues pruned to eliminate duplicates Z: 8 15.174 1.948 0.635 0.908 1.000 0.857 CB 1.279 8 residues pruned to eliminate duplicates Z: 9 6.723 1.860 0.343 0.496 0.625 0.500 CA 1.529 9 residues pruned to eliminate duplicates Z: 23 34.591 2.321 0.791 0.704 0.909 0.682 CA 1.621 23 residues pruned to eliminate duplicates Z: 53 26.210 2.102 0.525 0.467 0.846 0.519 CB 1.387 53 residues pruned to eliminate duplicates Z: 6 2.449 1.453 -0.197 0.636 0.800 0.800 CA 1.034 Z: 46 56.717 2.385 0.875 0.648 0.956 0.733 CB 1.724 46 residues pruned to eliminate duplicates Z: 21 23.106 2.200 0.798 0.425 0.900 0.700 CB 1.570 21 residues pruned to eliminate duplicates Z: 24 38.586 2.372 0.813 0.642 0.913 0.696 CB 1.794 24 residues pruned to eliminate duplicates Z: 13 10.579 2.058 0.478 0.177 0.833 0.417 CB 1.780 13 residues pruned to eliminate duplicates Z: 50 52.143 2.311 0.837 0.641 0.939 0.653 CB 1.639 59 residues pruned to eliminate duplicates Z: 31 38.037 2.304 0.775 0.582 0.967 0.667 CB 1.623 31 residues pruned to eliminate duplicates Z: 7 6.806 1.582 1.034 0.486 0.833 0.833 C 1.051 7 residues pruned to eliminate duplicates Z: 17 37.069 2.256 0.972 0.901 0.938 0.312 CB 1.587 17 residues pruned to eliminate duplicates Z: 29 40.026 2.349 0.827 0.623 0.929 0.607 CB 1.691 29 residues pruned to eliminate duplicates Z: 7 10.103 1.985 0.505 0.795 0.833 0.833 CA 1.279 7 residues pruned to eliminate duplicates Z: 14 6.982 2.129 0.284 0.203 0.923 0.615 CB 1.092 14 residues pruned to eliminate duplicates Z: 45 47.315 2.323 0.678 0.599 0.932 0.636 CB 1.787 45 residues pruned to eliminate duplicates Z: 31 39.958 2.223 0.778 0.618 0.967 0.433 CB 1.707 31 residues pruned to eliminate duplicates Z: 7 4.481 1.579 0.568 0.681 1.000 0.833 CB 0.626 7 residues pruned to eliminate duplicates Z: 15 8.756 1.956 0.388 0.455 0.786 0.643 CB 1.148 15 residues pruned to eliminate duplicates Z: 6 4.940 1.585 0.402 0.533 0.800 0.800 CA 1.203 6 residues pruned to eliminate duplicates Z: 11 7.487 1.661 0.651 0.609 0.900 0.600 CB 0.865 11 residues pruned to eliminate duplicates Z: 17 19.147 2.180 0.122 0.804 0.938 0.750 CB 1.601 17 residues pruned to eliminate duplicates Z: 55 40.041 2.316 0.551 0.509 0.852 0.593 CB 1.765 55 residues pruned to eliminate duplicates Z: 6 2.318 1.533 0.177 0.352 0.800 0.800 CB 0.843 6 residues pruned to eliminate duplicates Z: 29 36.121 2.271 0.733 0.639 0.893 0.607 CB 1.706 29 residues pruned to eliminate duplicates Z: 32 33.058 2.173 0.746 0.538 0.935 0.548 CB 1.611 32 residues pruned to eliminate duplicates Z: 9 7.359 1.748 0.522 0.488 0.875 0.500 CB 1.131 Z: 15 27.431 2.262 0.712 0.660 1.000 0.643 CA 1.632 15 residues pruned to eliminate duplicates Z: 8 13.070 1.810 0.839 0.888 1.000 0.714 CA 1.068 8 residues pruned to eliminate duplicates Z: 55 43.895 2.322 0.644 0.545 0.944 0.574 CB 1.586 55 residues pruned to eliminate duplicates Z: 11 8.942 1.749 0.705 0.544 0.800 0.600 CB 1.135 11 residues pruned to eliminate duplicates Z: 15 21.847 2.106 0.793 0.563 1.000 0.786 CB 1.456 15 residues pruned to eliminate duplicates Z: 9 4.235 1.924 -0.041 0.241 0.750 0.500 CA 1.461 9 residues pruned to eliminate duplicates Z: 18 28.490 2.323 0.823 0.498 0.941 0.588 CB 1.737 19 residues pruned to eliminate duplicates Z: 54 48.784 2.246 0.721 0.618 0.981 0.642 CB 1.579 54 residues pruned to eliminate duplicates Z: 50 42.830 2.315 0.676 0.458 0.918 0.592 CA 1.792 50 residues pruned to eliminate duplicates Z: 9 8.849 1.582 0.813 0.629 0.875 0.875 C 1.104 9 residues pruned to eliminate duplicates Z: 22 34.697 2.223 0.776 0.739 1.000 0.762 CA 1.548 22 residues pruned to eliminate duplicates Z: 19 9.634 2.237 0.257 0.181 0.778 0.333 CB 1.524 19 residues pruned to eliminate duplicates Z: 6 5.509 1.630 0.195 0.577 1.000 0.600 CB 1.174 6 residues pruned to eliminate duplicates Z: 12 9.699 1.769 0.699 0.499 0.818 0.727 CB 1.191 12 residues pruned to eliminate duplicates Z: 44 42.075 2.178 0.702 0.609 0.930 0.605 CB 1.679 81 residues pruned to eliminate duplicates Z: 35 50.563 2.366 0.836 0.687 1.000 0.706 CB 1.682 35 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 4.363 1.695 0.087 0.383 0.700 0.400 CA 1.211 Z: 7 6.109 1.806 -0.023 0.524 1.000 0.500 CB 1.379 7 residues pruned to eliminate duplicates Z: 18 21.127 2.186 0.521 0.564 0.882 0.471 CB 1.641 18 residues pruned to eliminate duplicates Z: 37 37.375 2.258 0.538 0.674 0.889 0.667 CA 1.718 37 residues pruned to eliminate duplicates Z: 56 50.584 2.378 0.622 0.532 0.945 0.600 CB 1.813 56 residues pruned to eliminate duplicates Z: 57 43.872 2.359 0.546 0.503 0.911 0.625 CB 1.760 57 residues pruned to eliminate duplicates Z: 76 63.159 2.377 0.696 0.587 0.960 0.560 CB 1.733 76 residues pruned to eliminate duplicates Z: 37 42.290 2.249 0.707 0.658 0.917 0.556 CB 1.730 37 residues pruned to eliminate duplicates Z: 56 48.959 2.375 0.556 0.520 0.945 0.618 CB 1.853 56 residues pruned to eliminate duplicates Z: 36 39.330 2.315 0.615 0.676 0.857 0.600 CA 1.764 36 residues pruned to eliminate duplicates Z: 98 56.024 2.245 0.655 0.536 0.928 0.598 CB 1.593 98 residues pruned to eliminate duplicates Z: 89 59.363 2.300 0.665 0.554 0.943 0.534 CB 1.662 89 residues pruned to eliminate duplicates Z: 57 48.800 2.364 0.602 0.516 0.946 0.643 CB 1.791 57 residues pruned to eliminate duplicates Z: 35 47.223 2.359 0.779 0.682 0.912 0.618 CA 1.791 35 residues pruned to eliminate duplicates Z: 36 42.560 2.314 0.621 0.657 0.943 0.657 CA 1.757 36 residues pruned to eliminate duplicates Z: 56 49.740 2.382 0.601 0.513 0.945 0.618 CB 1.836 56 residues pruned to eliminate duplicates Z: 61 48.423 2.297 0.661 0.478 0.950 0.583 CB 1.763 61 residues pruned to eliminate duplicates Z: 36 44.310 2.325 0.674 0.682 0.914 0.657 CA 1.781 36 residues pruned to eliminate duplicates Z: 35 44.620 2.356 0.697 0.683 0.912 0.676 CA 1.774 35 residues pruned to eliminate duplicates Z: 76 57.744 2.379 0.664 0.534 0.933 0.587 CB 1.745 76 residues pruned to eliminate duplicates Z: 35 48.032 2.363 0.792 0.680 0.912 0.647 CA 1.808 35 residues pruned to eliminate duplicates Z: 35 47.371 2.370 0.684 0.677 0.941 0.676 CB 1.838 35 residues pruned to eliminate duplicates Z: 133 62.461 2.222 0.660 0.526 0.886 0.545 CB 1.622 133 residues pruned to eliminate duplicates Z: 80 58.173 2.347 0.674 0.556 0.924 0.620 CB 1.708 80 residues pruned to eliminate duplicates Z: 54 48.671 2.383 0.601 0.540 0.925 0.528 CB 1.823 54 residues pruned to eliminate duplicates Z: 75 60.104 2.400 0.595 0.594 0.959 0.649 CB 1.740 75 residues pruned to eliminate duplicates Z: 97 59.230 2.273 0.653 0.528 0.938 0.500 CB 1.670 97 residues pruned to eliminate duplicates Z: 35 49.479 2.360 0.759 0.687 0.941 0.676 CA 1.830 35 residues pruned to eliminate duplicates Z: 56 47.159 2.374 0.524 0.528 0.964 0.564 CB 1.775 56 residues pruned to eliminate duplicates Z: 35 41.259 2.351 0.606 0.656 0.912 0.647 CA 1.777 35 residues pruned to eliminate duplicates Z: 98 50.449 2.255 0.549 0.527 0.897 0.495 CB 1.592 98 residues pruned to eliminate duplicates Z: 97 49.838 2.262 0.536 0.508 0.906 0.521 CB 1.603 97 residues pruned to eliminate duplicates Z: 58 47.333 2.364 0.600 0.512 0.930 0.579 CB 1.762 58 residues pruned to eliminate duplicates Z: 55 49.158 2.368 0.541 0.550 0.963 0.574 CB 1.814 55 residues pruned to eliminate duplicates Z: 98 59.212 2.252 0.691 0.556 0.928 0.526 CB 1.612 98 residues pruned to eliminate duplicates Z: 59 51.813 2.372 0.687 0.526 0.931 0.569 CB 1.779 59 residues pruned to eliminate duplicates Z: 55 51.421 2.410 0.640 0.523 0.944 0.593 CB 1.833 55 residues pruned to eliminate duplicates Z: 79 56.654 2.335 0.729 0.523 0.936 0.551 CB 1.659 79 residues pruned to eliminate duplicates Z: 98 56.939 2.254 0.641 0.532 0.938 0.567 CB 1.614 98 residues pruned to eliminate duplicates Z: 76 60.741 2.395 0.726 0.538 0.960 0.600 CB 1.703 76 residues pruned to eliminate duplicates Z: 80 56.334 2.322 0.638 0.540 0.949 0.570 CB 1.689 80 residues pruned to eliminate duplicates Z: 56 52.966 2.372 0.706 0.521 0.964 0.545 CB 1.793 56 residues pruned to eliminate duplicates Z: 57 46.045 2.340 0.570 0.522 0.911 0.554 CB 1.799 57 residues pruned to eliminate duplicates Z: 78 52.870 2.305 0.631 0.568 0.909 0.545 CB 1.651 78 residues pruned to eliminate duplicates Z: 56 47.658 2.381 0.547 0.515 0.945 0.564 CB 1.818 56 residues pruned to eliminate duplicates Z: 77 58.651 2.352 0.651 0.606 0.921 0.592 CB 1.700 77 residues pruned to eliminate duplicates Z: 97 56.847 2.282 0.583 0.549 0.938 0.615 CB 1.634 97 residues pruned to eliminate duplicates Z: 77 61.013 2.331 0.714 0.556 0.947 0.592 CB 1.752 77 residues pruned to eliminate duplicates Z: 78 60.334 2.356 0.713 0.565 0.922 0.571 CB 1.736 78 residues pruned to eliminate duplicates Z: 95 58.530 2.308 0.685 0.538 0.904 0.553 CB 1.654 95 residues pruned to eliminate duplicates Z: 77 59.616 2.378 0.702 0.559 0.908 0.553 CB 1.757 77 residues pruned to eliminate duplicates Z: 56 36.234 2.230 0.643 0.506 0.927 0.509 CB 1.429 56 residues pruned to eliminate duplicates Z: 48 30.029 2.045 0.592 0.524 0.957 0.468 CB 1.373 48 residues pruned to eliminate duplicates Z: 44 33.915 2.156 0.673 0.613 0.930 0.581 CB 1.385 44 residues pruned to eliminate duplicates Z: 23 33.695 2.362 0.790 0.748 0.864 0.682 CB 1.577 23 residues pruned to eliminate duplicates Z: 44 34.100 2.119 0.764 0.613 0.907 0.581 CB 1.378 44 residues pruned to eliminate duplicates Z: 61 35.369 2.061 0.602 0.550 0.933 0.583 CB 1.411 55 residues pruned to eliminate duplicates Z: 15 27.984 2.319 0.673 0.802 1.000 0.714 CB 1.480 15 residues pruned to eliminate duplicates Z: 70 47.148 2.152 0.687 0.600 0.913 0.580 CB 1.556 36 residues pruned to eliminate duplicates Z: 17 28.483 2.297 0.690 0.751 0.938 0.500 CB 1.564 17 residues pruned to eliminate duplicates Z: 97 56.994 2.290 0.589 0.535 0.927 0.542 CB 1.667 44 residues pruned to eliminate duplicates Z: 15 38.732 2.381 0.990 0.825 1.000 0.571 CB 1.649 15 residues pruned to eliminate duplicates Z: 43 34.672 2.127 0.758 0.628 0.929 0.548 CB 1.366 43 residues pruned to eliminate duplicates Z: 45 32.209 2.110 0.708 0.598 0.909 0.591 CB 1.350 45 residues pruned to eliminate duplicates Z: 45 33.507 2.107 0.720 0.595 0.886 0.568 CB 1.436 45 residues pruned to eliminate duplicates Z: 44 37.402 2.152 0.765 0.617 0.953 0.674 CB 1.410 44 residues pruned to eliminate duplicates Z: 24 35.266 2.257 0.982 0.701 0.957 0.739 CB 1.431 24 residues pruned to eliminate duplicates Z: 23 35.224 2.326 0.851 0.680 0.909 0.409 CB 1.627 23 residues pruned to eliminate duplicates Z: 74 60.001 2.383 0.716 0.556 0.918 0.548 CB 1.772 74 residues pruned to eliminate duplicates Z: 60 55.173 2.295 0.846 0.646 0.915 0.644 CB 1.616 60 residues pruned to eliminate duplicates Z: 164 88.032 2.376 0.697 0.565 0.945 0.595 CB 1.699 164 residues pruned to eliminate duplicates Z: 9 10.476 1.847 0.526 0.558 1.000 0.375 CA 1.242 Z: 7 9.610 1.958 0.404 0.560 1.000 0.667 CA 1.347 8 residues pruned to eliminate duplicates Z: 6 7.307 1.872 0.630 0.795 0.800 0.800 CA 1.033 6 residues pruned to eliminate duplicates Z: 8 8.033 1.716 0.328 0.535 1.000 0.714 CA 1.288 6 residues pruned to eliminate duplicates Z: 7 10.315 1.973 0.365 0.558 1.000 0.667 CB 1.478 7 residues pruned to eliminate duplicates Z: 36 48.289 2.374 0.702 0.708 0.943 0.743 CB 1.773 46 residues pruned to eliminate duplicates Z: 36 52.526 2.375 0.776 0.693 0.971 0.743 CB 1.817 36 residues pruned to eliminate duplicates Z: 31 47.362 2.349 0.906 0.655 0.933 0.767 CB 1.791 31 residues pruned to eliminate duplicates Z: 48 46.816 2.338 0.621 0.639 0.936 0.596 CB 1.690 48 residues pruned to eliminate duplicates Z: 36 52.084 2.396 0.687 0.704 1.000 0.714 CB 1.809 36 residues pruned to eliminate duplicates Z: 48 41.443 2.291 0.630 0.615 0.851 0.532 CB 1.707 48 residues pruned to eliminate duplicates Z: 49 50.043 2.309 0.755 0.607 0.958 0.646 CB 1.680 49 residues pruned to eliminate duplicates Z: 38 45.418 2.307 0.784 0.644 0.892 0.730 CB 1.777 38 residues pruned to eliminate duplicates Z: 124 64.789 2.287 0.656 0.575 0.886 0.642 CB 1.619 124 residues pruned to eliminate duplicates Z: 37 44.344 2.305 0.692 0.654 0.917 0.667 CB 1.792 37 residues pruned to eliminate duplicates Z: 60 41.047 2.297 0.582 0.510 0.915 0.678 CB 1.591 60 residues pruned to eliminate duplicates Z: 59 39.457 2.277 0.545 0.525 0.914 0.603 CB 1.572 59 residues pruned to eliminate duplicates Z: 53 41.073 2.338 0.530 0.571 0.904 0.615 CB 1.645 53 residues pruned to eliminate duplicates Z: 57 40.034 2.332 0.618 0.525 0.875 0.589 CB 1.581 57 residues pruned to eliminate duplicates Z: 36 48.329 2.370 0.787 0.668 0.914 0.600 CB 1.806 36 residues pruned to eliminate duplicates Z: 37 44.951 2.328 0.758 0.667 0.917 0.639 CB 1.712 37 residues pruned to eliminate duplicates Z: 48 50.481 2.350 0.775 0.613 0.936 0.553 CB 1.694 48 residues pruned to eliminate duplicates Z: 58 40.813 2.322 0.572 0.526 0.912 0.579 CB 1.583 58 residues pruned to eliminate duplicates Z: 100 61.243 2.300 0.676 0.550 0.929 0.646 CB 1.636 100 residues pruned to eliminate duplicates Z: 48 46.685 2.352 0.673 0.609 0.936 0.617 CB 1.666 48 residues pruned to eliminate duplicates Z: 48 43.914 2.357 0.650 0.590 0.915 0.702 CB 1.652 48 residues pruned to eliminate duplicates Z: 103 59.118 2.264 0.735 0.538 0.902 0.608 CB 1.591 103 residues pruned to eliminate duplicates Z: 36 51.708 2.365 0.769 0.693 0.971 0.714 CB 1.804 36 residues pruned to eliminate duplicates Z: 35 53.150 2.413 0.789 0.714 0.971 0.647 CB 1.791 35 residues pruned to eliminate duplicates Z: 55 42.369 2.332 0.655 0.511 0.907 0.630 CB 1.629 55 residues pruned to eliminate duplicates Z: 57 35.116 2.252 0.547 0.473 0.875 0.500 CB 1.581 57 residues pruned to eliminate duplicates Z: 46 31.937 2.295 0.440 0.511 0.889 0.533 CB 1.604 46 residues pruned to eliminate duplicates Z: 74 54.611 2.312 0.760 0.596 0.904 0.575 CB 1.585 61 residues pruned to eliminate duplicates Z: 23 40.894 2.377 0.665 0.806 0.955 0.773 CB 1.768 23 residues pruned to eliminate duplicates Z: 69 57.159 2.359 0.721 0.642 0.926 0.647 CB 1.614 69 residues pruned to eliminate duplicates Z: 56 42.612 2.272 0.692 0.532 0.891 0.636 CB 1.626 56 residues pruned to eliminate duplicates Z: 55 42.910 2.345 0.541 0.536 0.963 0.519 CB 1.620 55 residues pruned to eliminate duplicates Z: 55 44.571 2.362 0.599 0.547 0.944 0.593 CB 1.625 55 residues pruned to eliminate duplicates Z: 55 43.499 2.351 0.605 0.539 0.926 0.648 CB 1.630 55 residues pruned to eliminate duplicates Z: 56 41.080 2.341 0.543 0.542 0.927 0.618 CB 1.587 56 residues pruned to eliminate duplicates Z: 35 27.773 2.325 0.411 0.568 0.882 0.676 CB 1.540 35 residues pruned to eliminate duplicates Z: 46 52.939 2.344 0.833 0.632 0.956 0.622 CB 1.698 53 residues pruned to eliminate duplicates Z: 6 4.903 1.637 0.367 0.431 1.000 0.800 CA 1.052 6 residues pruned to eliminate duplicates Z: 34 47.085 2.412 0.725 0.651 0.939 0.636 CA 1.821 34 residues pruned to eliminate duplicates Z: 43 47.694 2.341 0.780 0.629 0.905 0.667 CA 1.730 43 residues pruned to eliminate duplicates Z: 46 47.623 2.264 0.787 0.606 0.956 0.600 CA 1.661 46 residues pruned to eliminate duplicates Z: 42 45.230 2.327 0.815 0.605 0.902 0.659 CB 1.677 42 residues pruned to eliminate duplicates Z: 49 43.874 2.238 0.736 0.601 0.896 0.688 CB 1.653 49 residues pruned to eliminate duplicates Z: 43 46.380 2.315 0.798 0.637 0.929 0.714 CA 1.629 43 residues pruned to eliminate duplicates Z: 23 39.494 2.326 0.885 0.704 1.000 0.591 CA 1.595 23 residues pruned to eliminate duplicates Z: 49 45.487 2.327 0.745 0.582 0.896 0.688 CB 1.669 49 residues pruned to eliminate duplicates Z: 42 46.782 2.316 0.804 0.634 0.902 0.610 CA 1.709 42 residues pruned to eliminate duplicates Z: 45 55.947 2.328 0.955 0.627 0.955 0.682 CB 1.722 45 residues pruned to eliminate duplicates Z: 42 50.115 2.328 0.864 0.615 0.927 0.610 CA 1.745 42 residues pruned to eliminate duplicates Z: 42 46.991 2.283 0.789 0.628 0.927 0.610 CB 1.719 42 residues pruned to eliminate duplicates Z: 35 49.474 2.393 0.800 0.650 0.941 0.824 CA 1.821 35 residues pruned to eliminate duplicates Z: 48 47.115 2.252 0.818 0.606 0.915 0.660 CA 1.660 48 residues pruned to eliminate duplicates Z: 35 45.848 2.393 0.783 0.601 0.941 0.706 CA 1.777 35 residues pruned to eliminate duplicates Z: 34 44.828 2.407 0.721 0.648 0.909 0.667 CA 1.805 34 residues pruned to eliminate duplicates Z: 35 48.995 2.405 0.785 0.634 0.941 0.706 CA 1.834 35 residues pruned to eliminate duplicates Z: 51 39.875 2.204 0.680 0.586 0.880 0.520 CB 1.593 51 residues pruned to eliminate duplicates Z: 33 44.569 2.402 0.736 0.623 0.938 0.656 CA 1.795 33 residues pruned to eliminate duplicates Z: 48 44.183 2.244 0.780 0.598 0.894 0.468 CA 1.644 48 residues pruned to eliminate duplicates Z: 24 36.792 2.369 0.753 0.624 0.913 0.609 CB 1.800 24 residues pruned to eliminate duplicates Z: 32 49.970 2.451 0.825 0.637 0.968 0.613 CA 1.824 32 residues pruned to eliminate duplicates Z: 36 44.063 2.387 0.745 0.615 0.914 0.600 CA 1.754 36 residues pruned to eliminate duplicates Z: 34 41.175 2.391 0.706 0.615 0.909 0.606 CA 1.733 34 residues pruned to eliminate duplicates Z: 34 45.444 2.404 0.733 0.632 0.939 0.697 CB 1.785 34 residues pruned to eliminate duplicates Z: 42 47.053 2.345 0.752 0.604 0.927 0.659 CB 1.748 42 residues pruned to eliminate duplicates Z: 49 41.901 2.233 0.732 0.587 0.896 0.583 CB 1.606 49 residues pruned to eliminate duplicates Z: 32 52.946 2.424 0.882 0.662 0.968 0.742 CA 1.853 32 residues pruned to eliminate duplicates Z: 20 11.515 2.134 0.463 0.238 0.947 0.474 CB 1.210 20 residues pruned to eliminate duplicates Z: 90 62.668 2.375 0.701 0.567 0.921 0.652 CB 1.673 46 residues pruned to eliminate duplicates 183 residues left after pruning, divided into chains as follows: A: 168 B: 8 C: 7 CC for partial structure against native data = 31.89 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.472, Connect. = 0.700 for dens.mod. cycle 1 = 0.300, Contrast = 0.538, Connect. = 0.730 for dens.mod. cycle 2 = 0.300, Contrast = 0.622, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.623, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.629, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.631, Connect. = 0.774 for dens.mod. cycle 6 = 0.300, Contrast = 0.633, Connect. = 0.776 for dens.mod. cycle 7 = 0.300, Contrast = 0.634, Connect. = 0.778 for dens.mod. cycle 8 = 0.300, Contrast = 0.634, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.634, Connect. = 0.780 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1852 peaks > 0.5 sigma used to seed fragment search Space for about 305 unique residues taking solvent into account 336 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 45.629 2.396 0.858 0.854 0.947 0.789 CB 1.833 B: 16 45.006 2.367 1.028 0.855 1.000 0.667 CB 1.787 C: 20 36.328 2.423 0.479 0.821 0.947 0.684 CB 1.858 15 residues pruned to eliminate duplicates D: 21 38.375 2.314 0.576 0.850 1.000 0.850 CB 1.743 21 residues pruned to eliminate duplicates E: 21 40.308 2.350 0.627 0.848 1.000 0.750 CB 1.749 21 residues pruned to eliminate duplicates F: 21 35.904 2.339 0.614 0.837 0.900 0.800 CB 1.767 21 residues pruned to eliminate duplicates G: 21 27.939 2.233 0.348 0.810 1.000 0.750 CB 1.584 21 residues pruned to eliminate duplicates H: 16 24.967 2.346 0.469 0.772 0.933 0.600 CB 1.576 I: 18 42.868 2.299 0.872 0.895 1.000 1.000 CB 1.732 18 residues pruned to eliminate duplicates J: 19 22.108 2.085 0.421 0.757 0.944 0.667 CB 1.482 17 residues pruned to eliminate duplicates K: 21 38.775 2.323 0.563 0.856 1.000 0.800 CB 1.761 21 residues pruned to eliminate duplicates L: 17 25.967 2.304 0.463 0.791 1.000 0.750 CB 1.492 17 residues pruned to eliminate duplicates M: 17 31.800 2.222 0.920 0.808 0.875 0.562 CB 1.628 N: 35 46.309 2.352 0.633 0.694 0.971 0.794 CB 1.784 20 residues pruned to eliminate duplicates O: 21 38.328 2.330 0.561 0.856 1.000 0.900 CB 1.738 20 residues pruned to eliminate duplicates P: 21 32.723 2.347 0.330 0.846 1.000 0.800 CB 1.742 21 residues pruned to eliminate duplicates Q: 21 39.646 2.346 0.559 0.865 1.000 0.950 CB 1.776 21 residues pruned to eliminate duplicates R: 20 42.657 2.342 0.779 0.855 1.000 0.684 CB 1.733 20 residues pruned to eliminate duplicates S: 35 40.944 2.278 0.750 0.626 0.941 0.588 CB 1.661 17 residues pruned to eliminate duplicates T: 17 27.808 2.150 0.664 0.812 1.000 0.688 CB 1.481 18 residues pruned to eliminate duplicates U: 16 26.940 2.264 0.603 0.838 1.000 0.800 CB 1.433 17 residues pruned to eliminate duplicates V: 21 40.976 2.328 0.772 0.837 1.000 0.850 CB 1.662 21 residues pruned to eliminate duplicates W: 21 31.353 2.315 0.302 0.847 1.000 0.750 CB 1.726 21 residues pruned to eliminate duplicates X: 21 34.419 2.329 0.381 0.860 1.000 0.850 CB 1.759 21 residues pruned to eliminate duplicates Y: 18 28.639 2.191 0.673 0.747 1.000 0.706 CB 1.520 18 residues pruned to eliminate duplicates Z: 18 34.710 2.291 0.643 0.864 0.941 0.882 CA 1.742 18 residues pruned to eliminate duplicates Z: 10 24.563 2.435 0.203 0.931 1.000 0.889 CA 1.953 10 residues pruned to eliminate duplicates Z: 34 41.832 2.342 0.736 0.641 0.909 0.667 CB 1.727 35 residues pruned to eliminate duplicates Z: 20 36.138 2.330 0.466 0.856 1.000 0.842 CB 1.790 20 residues pruned to eliminate duplicates Z: 17 30.683 2.410 0.309 0.834 1.000 0.938 CA 1.823 17 residues pruned to eliminate duplicates Z: 21 30.446 2.312 0.255 0.873 1.000 0.850 CB 1.709 21 residues pruned to eliminate duplicates Z: 24 35.148 2.258 0.735 0.717 1.000 0.739 CA 1.537 24 residues pruned to eliminate duplicates Z: 17 51.122 2.401 1.003 0.896 1.000 0.875 CA 1.905 17 residues pruned to eliminate duplicates Z: 58 42.353 2.327 0.573 0.523 0.947 0.632 CB 1.580 38 residues pruned to eliminate duplicates Z: 56 44.212 2.332 0.648 0.511 0.964 0.509 CB 1.592 57 residues pruned to eliminate duplicates Z: 22 18.967 2.328 0.590 0.230 0.905 0.429 CB 1.693 Z: 26 20.072 2.026 0.562 0.474 0.920 0.680 CB 1.416 Z: 90 56.690 2.316 0.563 0.546 0.933 0.584 CB 1.702 73 residues pruned to eliminate duplicates Z: 9 11.705 1.976 0.293 0.741 0.875 0.750 CA 1.493 9 residues pruned to eliminate duplicates Z: 57 52.973 2.353 0.719 0.523 0.946 0.536 CB 1.808 57 residues pruned to eliminate duplicates Z: 18 20.482 2.088 0.585 0.722 0.882 0.706 CB 1.392 18 residues pruned to eliminate duplicates Z: 19 39.163 2.373 0.593 0.835 1.000 0.944 CA 1.830 19 residues pruned to eliminate duplicates Z: 56 45.739 2.293 0.609 0.547 0.982 0.655 CB 1.627 55 residues pruned to eliminate duplicates Z: 17 33.177 2.225 0.994 0.803 0.938 0.750 CB 1.530 17 residues pruned to eliminate duplicates Z: 15 40.150 2.415 0.658 0.895 1.000 0.786 CA 1.922 15 residues pruned to eliminate duplicates Z: 17 27.777 2.204 0.862 0.777 0.875 0.562 CB 1.515 17 residues pruned to eliminate duplicates Z: 36 46.617 2.339 0.742 0.685 0.914 0.686 CA 1.784 37 residues pruned to eliminate duplicates Z: 7 4.732 1.857 0.035 0.809 0.667 0.333 CA 1.152 7 residues pruned to eliminate duplicates Z: 35 32.719 2.256 0.613 0.585 0.941 0.618 CB 1.510 35 residues pruned to eliminate duplicates Z: 20 36.676 2.382 0.443 0.855 1.000 0.842 CB 1.806 20 residues pruned to eliminate duplicates Z: 12 23.353 2.206 0.572 0.915 1.000 0.818 CB 1.435 12 residues pruned to eliminate duplicates Z: 57 46.860 2.349 0.563 0.506 0.964 0.571 CB 1.759 57 residues pruned to eliminate duplicates Z: 56 41.308 2.329 0.655 0.517 0.891 0.618 CB 1.594 56 residues pruned to eliminate duplicates Z: 9 15.061 1.925 0.554 0.869 1.000 0.875 CA 1.300 9 residues pruned to eliminate duplicates Z: 58 42.378 2.086 0.766 0.555 0.947 0.614 CB 1.524 34 residues pruned to eliminate duplicates Z: 19 37.549 2.418 0.463 0.843 1.000 0.889 CB 1.863 19 residues pruned to eliminate duplicates Z: 21 40.639 2.309 0.681 0.891 1.000 0.650 CB 1.683 21 residues pruned to eliminate duplicates Z: 21 43.384 2.320 0.910 0.864 0.950 0.500 CB 1.689 21 residues pruned to eliminate duplicates Z: 18 29.294 2.152 0.942 0.719 0.941 0.765 CB 1.481 18 residues pruned to eliminate duplicates Z: 16 37.662 2.280 1.049 0.843 1.000 0.800 CB 1.550 16 residues pruned to eliminate duplicates Z: 44 51.901 2.297 0.736 0.642 0.977 0.651 CA 1.779 44 residues pruned to eliminate duplicates Z: 21 40.902 2.327 0.797 0.837 0.950 0.700 CA 1.723 21 residues pruned to eliminate duplicates Z: 49 42.416 2.167 0.841 0.568 0.896 0.667 CB 1.605 49 residues pruned to eliminate duplicates Z: 14 22.513 2.282 0.315 0.814 0.923 0.692 CB 1.716 14 residues pruned to eliminate duplicates Z: 39 39.440 2.229 0.686 0.658 0.895 0.658 CB 1.643 39 residues pruned to eliminate duplicates Z: 9 14.164 1.966 0.394 0.833 1.000 0.875 CA 1.371 9 residues pruned to eliminate duplicates Z: 20 36.615 2.399 0.651 0.823 0.895 0.684 CB 1.791 20 residues pruned to eliminate duplicates Z: 35 39.474 2.299 0.821 0.623 0.853 0.618 CA 1.688 35 residues pruned to eliminate duplicates Z: 22 10.205 1.949 0.219 0.267 0.905 0.524 CB 1.351 22 residues pruned to eliminate duplicates Z: 21 41.270 2.341 0.775 0.842 0.950 0.650 CB 1.742 21 residues pruned to eliminate duplicates Z: 17 30.993 2.302 0.620 0.819 0.938 0.688 CB 1.681 17 residues pruned to eliminate duplicates Z: 16 26.646 2.249 0.673 0.790 0.933 0.600 CB 1.519 16 residues pruned to eliminate duplicates Z: 18 23.165 2.120 0.492 0.785 1.000 0.706 CB 1.382 18 residues pruned to eliminate duplicates Z: 6 2.485 1.641 -0.553 0.794 1.000 1.000 C 1.170 6 residues pruned to eliminate duplicates Z: 9 14.353 1.992 0.394 0.870 1.000 0.875 CB 1.334 9 residues pruned to eliminate duplicates Z: 8 22.293 2.065 0.822 0.874 1.000 0.714 CB 1.629 13 residues pruned to eliminate duplicates Z: 16 33.377 2.362 0.721 0.798 1.000 0.733 CB 1.634 16 residues pruned to eliminate duplicates Z: 15 23.399 2.012 1.035 0.784 1.000 0.786 CB 1.190 15 residues pruned to eliminate duplicates Z: 32 43.001 2.294 0.864 0.661 0.903 0.645 CA 1.723 32 residues pruned to eliminate duplicates Z: 56 43.071 2.272 0.684 0.506 0.855 0.600 CB 1.765 56 residues pruned to eliminate duplicates Z: 83 56.375 2.238 0.745 0.593 0.963 0.598 CB 1.514 93 residues pruned to eliminate duplicates Z: 102 61.341 2.285 0.662 0.554 0.941 0.554 CB 1.622 102 residues pruned to eliminate duplicates Z: 101 56.001 2.275 0.571 0.523 0.920 0.600 CB 1.665 101 residues pruned to eliminate duplicates Z: 23 8.224 2.164 -0.038 0.234 0.909 0.545 CB 1.261 23 residues pruned to eliminate duplicates Z: 56 46.259 2.313 0.628 0.527 0.909 0.582 CB 1.774 56 residues pruned to eliminate duplicates Z: 35 36.829 2.241 0.735 0.643 0.912 0.765 CB 1.559 35 residues pruned to eliminate duplicates Z: 15 12.755 2.035 0.683 0.395 0.786 0.500 CB 1.415 15 residues pruned to eliminate duplicates Z: 18 26.385 2.106 0.870 0.754 0.941 0.647 CB 1.376 18 residues pruned to eliminate duplicates Z: 21 8.663 2.116 0.159 0.280 0.900 0.550 CB 1.125 21 residues pruned to eliminate duplicates Z: 21 34.566 2.233 0.773 0.844 0.900 0.700 CB 1.614 21 residues pruned to eliminate duplicates Z: 17 25.907 2.228 0.569 0.798 0.938 0.750 CB 1.523 17 residues pruned to eliminate duplicates Z: 48 35.094 2.155 0.622 0.579 0.936 0.574 CB 1.450 48 residues pruned to eliminate duplicates Z: 55 51.292 2.315 0.695 0.583 0.944 0.648 CB 1.738 55 residues pruned to eliminate duplicates Z: 19 49.270 2.403 0.860 0.888 1.000 0.944 CB 1.872 19 residues pruned to eliminate duplicates Z: 16 23.381 2.103 0.917 0.791 0.867 0.533 CB 1.338 16 residues pruned to eliminate duplicates Z: 6 9.457 1.871 0.588 0.809 1.000 0.600 CB 1.087 6 residues pruned to eliminate duplicates Z: 21 48.044 2.371 0.911 0.839 1.000 0.850 CA 1.770 21 residues pruned to eliminate duplicates Z: 21 28.008 2.251 0.358 0.822 1.000 0.900 CB 1.550 21 residues pruned to eliminate duplicates Z: 59 28.262 2.097 0.474 0.471 0.879 0.569 CB 1.406 59 residues pruned to eliminate duplicates Z: 20 34.685 2.285 0.525 0.831 1.000 0.737 CB 1.715 20 residues pruned to eliminate duplicates Z: 36 33.947 2.178 0.751 0.587 0.914 0.629 CB 1.514 36 residues pruned to eliminate duplicates Z: 19 28.973 2.049 0.734 0.781 1.000 0.722 CB 1.501 19 residues pruned to eliminate duplicates Z: 8 12.825 1.822 0.843 0.828 0.857 0.571 CA 1.268 8 residues pruned to eliminate duplicates Z: 16 26.045 2.086 0.703 0.846 0.933 0.667 CB 1.508 16 residues pruned to eliminate duplicates Z: 38 40.473 2.275 0.613 0.668 0.919 0.703 CB 1.690 38 residues pruned to eliminate duplicates Z: 15 25.101 2.016 0.966 0.752 0.929 0.786 CB 1.456 15 residues pruned to eliminate duplicates Z: 16 28.591 2.207 0.834 0.820 0.933 0.867 CB 1.481 16 residues pruned to eliminate duplicates Z: 8 16.874 1.961 0.803 0.893 1.000 0.714 CA 1.295 8 residues pruned to eliminate duplicates Z: 8 9.388 1.733 0.638 0.883 1.000 0.857 CA 0.903 8 residues pruned to eliminate duplicates Z: 13 13.553 1.841 0.760 0.700 0.917 0.750 CB 1.097 13 residues pruned to eliminate duplicates Z: 25 22.370 2.050 0.726 0.596 0.917 0.625 CB 1.285 25 residues pruned to eliminate duplicates Z: 34 39.689 2.294 0.684 0.678 0.970 0.697 CB 1.565 34 residues pruned to eliminate duplicates Z: 86 55.430 2.287 0.628 0.545 0.941 0.565 CB 1.641 86 residues pruned to eliminate duplicates Z: 45 38.296 2.231 0.703 0.590 0.932 0.568 CB 1.496 45 residues pruned to eliminate duplicates Z: 55 56.587 2.389 0.674 0.571 0.981 0.574 CB 1.831 55 residues pruned to eliminate duplicates Z: 37 55.963 2.338 0.888 0.690 0.972 0.722 CB 1.827 37 residues pruned to eliminate duplicates Z: 9 14.039 2.027 0.286 0.844 1.000 0.750 CB 1.416 9 residues pruned to eliminate duplicates Z: 8 8.759 1.897 0.354 0.653 0.857 0.571 CA 1.304 8 residues pruned to eliminate duplicates Z: 17 29.467 2.241 0.835 0.783 0.938 0.688 CB 1.490 17 residues pruned to eliminate duplicates Z: 15 25.177 2.370 0.463 0.800 0.929 0.643 CB 1.607 15 residues pruned to eliminate duplicates Z: 53 52.531 2.362 0.684 0.573 0.942 0.635 CB 1.812 53 residues pruned to eliminate duplicates Z: 28 37.023 2.358 0.674 0.631 0.926 0.741 CB 1.724 28 residues pruned to eliminate duplicates Z: 12 25.393 2.206 0.716 0.911 0.909 0.909 CA 1.576 12 residues pruned to eliminate duplicates Z: 8 4.641 1.996 0.011 0.261 0.857 0.571 CB 1.334 8 residues pruned to eliminate duplicates Z: 44 29.297 2.089 0.702 0.520 0.907 0.628 CB 1.358 44 residues pruned to eliminate duplicates Z: 16 10.572 1.683 0.719 0.390 0.867 0.533 CB 1.224 15 residues pruned to eliminate duplicates Z: 6 5.807 1.713 0.323 0.676 1.000 0.800 CA 0.975 6 residues pruned to eliminate duplicates Z: 57 31.557 2.250 0.524 0.450 0.893 0.679 CB 1.451 57 residues pruned to eliminate duplicates Z: 33 48.460 2.306 0.811 0.693 1.000 0.688 CB 1.719 33 residues pruned to eliminate duplicates Z: 9 8.258 1.988 0.258 0.459 0.875 0.500 CB 1.392 Z: 55 39.465 2.266 0.604 0.506 0.852 0.667 CB 1.724 64 residues pruned to eliminate duplicates Z: 54 47.135 2.332 0.693 0.557 0.943 0.698 CB 1.643 55 residues pruned to eliminate duplicates Z: 56 52.970 2.371 0.714 0.569 0.927 0.655 CB 1.773 56 residues pruned to eliminate duplicates Z: 20 17.338 1.821 0.837 0.569 0.947 0.737 CB 1.174 20 residues pruned to eliminate duplicates Z: 41 28.943 2.116 0.569 0.581 0.875 0.625 CB 1.457 41 residues pruned to eliminate duplicates Z: 30 20.099 1.896 0.616 0.460 0.931 0.483 CB 1.364 30 residues pruned to eliminate duplicates Z: 37 40.161 2.163 0.732 0.634 0.944 0.667 CB 1.668 37 residues pruned to eliminate duplicates Z: 12 32.359 2.188 1.248 0.929 1.000 0.727 CB 1.388 12 residues pruned to eliminate duplicates Z: 21 36.561 2.271 0.713 0.841 1.000 0.600 CB 1.567 21 residues pruned to eliminate duplicates Z: 18 32.128 2.170 0.783 0.836 1.000 0.588 CB 1.507 18 residues pruned to eliminate duplicates Z: 11 17.827 2.040 0.735 0.620 0.900 0.800 CB 1.579 11 residues pruned to eliminate duplicates Z: 15 9.776 1.678 0.722 0.462 0.929 0.571 CB 1.012 Z: 46 58.543 2.359 0.782 0.663 0.978 0.667 CB 1.827 46 residues pruned to eliminate duplicates Z: 78 56.291 2.321 0.646 0.573 0.922 0.623 CB 1.697 78 residues pruned to eliminate duplicates Z: 94 60.837 2.305 0.738 0.559 0.914 0.634 CB 1.627 95 residues pruned to eliminate duplicates Z: 21 40.968 2.298 0.785 0.868 0.950 0.750 CB 1.718 21 residues pruned to eliminate duplicates Z: 13 9.746 1.832 0.760 0.487 0.833 0.583 CB 1.061 14 residues pruned to eliminate duplicates Z: 45 54.639 2.376 0.747 0.628 0.977 0.636 CB 1.801 45 residues pruned to eliminate duplicates Z: 17 26.263 2.183 0.743 0.607 0.938 0.688 CB 1.663 17 residues pruned to eliminate duplicates Z: 10 7.400 1.599 0.635 0.471 0.889 0.444 CB 1.093 8 residues pruned to eliminate duplicates Z: 35 44.305 2.276 0.723 0.695 0.941 0.706 CB 1.723 35 residues pruned to eliminate duplicates Z: 16 11.805 2.205 0.409 0.231 0.867 0.667 CB 1.549 16 residues pruned to eliminate duplicates Z: 21 26.111 2.060 0.785 0.601 0.950 0.650 CB 1.518 21 residues pruned to eliminate duplicates Z: 17 29.299 2.139 0.913 0.830 1.000 0.562 CB 1.346 17 residues pruned to eliminate duplicates Z: 55 38.120 2.222 0.649 0.500 0.926 0.574 CB 1.528 55 residues pruned to eliminate duplicates Z: 35 33.452 2.199 0.744 0.596 0.912 0.765 CB 1.498 35 residues pruned to eliminate duplicates Z: 7 3.089 1.904 -0.214 0.288 1.000 0.833 CB 1.068 4 residues pruned to eliminate duplicates Z: 30 28.198 2.195 0.787 0.617 0.897 0.517 CB 1.333 30 residues pruned to eliminate duplicates Z: 10 5.704 1.563 0.452 0.497 0.778 0.444 CB 1.080 10 residues pruned to eliminate duplicates Z: 14 21.531 1.990 0.772 0.899 1.000 0.769 CB 1.211 14 residues pruned to eliminate duplicates Z: 20 40.852 2.359 0.703 0.879 1.000 0.789 CB 1.692 20 residues pruned to eliminate duplicates Z: 21 34.430 2.319 0.407 0.864 1.000 0.800 CB 1.730 21 residues pruned to eliminate duplicates Z: 27 31.037 2.128 0.735 0.558 0.962 0.654 CB 1.620 27 residues pruned to eliminate duplicates Z: 16 10.520 1.773 0.756 0.443 0.800 0.533 CB 1.156 16 residues pruned to eliminate duplicates Z: 12 10.512 1.789 0.818 0.394 0.909 0.636 CB 1.199 13 residues pruned to eliminate duplicates Z: 41 50.287 2.332 0.835 0.668 0.925 0.675 CB 1.721 41 residues pruned to eliminate duplicates Z: 9 17.244 2.001 0.722 0.834 1.000 0.875 CB 1.327 9 residues pruned to eliminate duplicates Z: 6 4.224 1.713 0.129 0.472 0.800 0.800 CB 1.256 Z: 23 21.480 2.029 0.652 0.552 0.955 0.636 CB 1.361 23 residues pruned to eliminate duplicates Z: 19 32.236 2.197 0.782 0.825 0.889 0.722 CB 1.648 19 residues pruned to eliminate duplicates Z: 6 6.197 1.536 0.506 0.774 0.800 0.400 CB 1.175 6 residues pruned to eliminate duplicates Z: 9 6.143 1.647 0.752 0.557 0.750 0.500 CB 0.949 9 residues pruned to eliminate duplicates Z: 11 5.675 1.597 0.306 0.363 0.800 0.400 CB 1.246 11 residues pruned to eliminate duplicates Z: 16 25.224 2.191 0.814 0.817 0.933 0.467 CB 1.332 16 residues pruned to eliminate duplicates Z: 10 8.594 1.778 0.564 0.446 0.889 0.778 CB 1.226 10 residues pruned to eliminate duplicates Z: 42 31.748 2.303 0.513 0.438 0.878 0.610 CB 1.729 42 residues pruned to eliminate duplicates Z: 7 3.300 1.644 -0.160 0.482 0.833 0.500 CA 1.192 Z: 56 50.355 2.286 0.688 0.562 0.964 0.673 CB 1.720 56 residues pruned to eliminate duplicates Z: 16 20.797 2.126 0.876 0.555 0.933 0.733 CB 1.368 6 residues pruned to eliminate duplicates Z: 9 4.622 1.535 0.247 0.303 0.875 0.625 C 1.216 Z: 64 33.074 2.183 0.562 0.492 0.825 0.587 CB 1.492 77 residues pruned to eliminate duplicates Z: 18 30.296 2.196 0.782 0.772 1.000 0.765 CB 1.476 18 residues pruned to eliminate duplicates Z: 9 10.327 1.745 0.859 0.601 1.000 0.750 CB 1.022 9 residues pruned to eliminate duplicates Z: 21 38.229 2.258 0.726 0.871 1.000 0.500 CB 1.600 21 residues pruned to eliminate duplicates Z: 39 28.389 2.118 0.629 0.507 0.868 0.526 CA 1.527 39 residues pruned to eliminate duplicates Z: 7 9.000 1.543 0.486 0.743 1.000 0.500 C 1.289 7 residues pruned to eliminate duplicates Z: 18 15.901 2.109 0.396 0.460 0.941 0.588 CB 1.450 18 residues pruned to eliminate duplicates Z: 10 6.435 1.710 0.344 0.326 0.889 0.556 CB 1.272 10 residues pruned to eliminate duplicates Z: 118 59.195 2.234 0.599 0.529 0.940 0.513 CB 1.583 118 residues pruned to eliminate duplicates Z: 12 5.719 1.705 0.490 0.386 0.818 0.455 CB 0.937 Z: 12 8.504 2.033 0.471 0.297 0.818 0.545 CB 1.314 12 residues pruned to eliminate duplicates Z: 9 5.589 1.862 0.012 0.394 0.875 0.500 CB 1.340 9 residues pruned to eliminate duplicates Z: 6 7.989 2.139 0.325 0.461 0.800 0.800 CA 1.639 6 residues pruned to eliminate duplicates Z: 10 20.283 2.168 0.772 0.627 1.000 0.667 CB 1.561 10 residues pruned to eliminate duplicates Z: 18 28.214 2.104 0.734 0.814 1.000 0.824 CB 1.427 18 residues pruned to eliminate duplicates Z: 15 24.278 2.229 0.476 0.801 1.000 0.571 CA 1.516 15 residues pruned to eliminate duplicates Z: 34 35.382 2.220 0.749 0.606 0.939 0.606 CB 1.526 34 residues pruned to eliminate duplicates Z: 31 29.255 2.261 0.571 0.582 0.933 0.767 CB 1.489 32 residues pruned to eliminate duplicates Z: 7 3.335 1.577 0.034 0.414 0.667 0.500 C 1.371 7 residues pruned to eliminate duplicates Z: 16 6.521 1.539 0.672 0.360 0.667 0.467 CB 1.142 16 residues pruned to eliminate duplicates Z: 6 3.884 1.767 0.806 0.393 0.800 0.400 CB 0.762 6 residues pruned to eliminate duplicates Z: 16 24.716 2.257 0.676 0.785 0.933 0.800 CB 1.406 16 residues pruned to eliminate duplicates Z: 6 8.728 1.703 0.477 0.846 1.000 1.000 CB 1.153 Z: 11 30.295 2.237 0.954 0.840 1.000 0.800 CA 1.636 11 residues pruned to eliminate duplicates Z: 6 2.196 1.246 0.963 0.496 0.800 0.600 CB 0.504 Z: 6 3.174 1.489 0.010 0.804 1.000 0.800 CB 0.724 Z: 8 9.843 1.741 0.565 0.818 1.000 0.857 CA 1.036 8 residues pruned to eliminate duplicates Z: 6 2.367 1.665 -0.394 0.303 1.000 0.600 CB 1.306 6 residues pruned to eliminate duplicates Z: 58 50.883 2.343 0.676 0.516 0.930 0.614 CB 1.817 58 residues pruned to eliminate duplicates Z: 9 16.603 1.811 0.831 0.899 1.000 0.875 CA 1.266 9 residues pruned to eliminate duplicates Z: 46 51.921 2.354 0.746 0.649 0.933 0.711 CB 1.757 52 residues pruned to eliminate duplicates Z: 13 3.070 1.382 0.228 0.295 0.917 0.583 CB 0.716 13 residues pruned to eliminate duplicates Z: 19 23.114 2.206 0.711 0.502 0.889 0.722 CB 1.621 19 residues pruned to eliminate duplicates Z: 41 40.202 2.223 0.766 0.612 0.925 0.725 CB 1.574 41 residues pruned to eliminate duplicates Z: 18 29.554 2.208 0.424 0.873 1.000 0.941 CB 1.661 18 residues pruned to eliminate duplicates Z: 19 30.665 2.313 0.720 0.683 1.000 0.833 CB 1.536 19 residues pruned to eliminate duplicates Z: 21 31.606 2.242 0.682 0.833 0.900 0.550 CB 1.562 21 residues pruned to eliminate duplicates Z: 48 55.366 2.292 0.772 0.638 0.979 0.660 CA 1.785 48 residues pruned to eliminate duplicates Z: 29 42.399 2.312 0.725 0.641 1.000 0.643 CB 1.761 30 residues pruned to eliminate duplicates Z: 18 8.998 1.668 0.649 0.292 0.824 0.529 CB 1.216 18 residues pruned to eliminate duplicates Z: 19 26.311 2.220 0.742 0.623 0.944 0.778 CB 1.511 19 residues pruned to eliminate duplicates Z: 10 17.086 2.223 0.452 0.651 1.000 0.778 CA 1.534 10 residues pruned to eliminate duplicates Z: 24 9.803 2.041 0.351 0.246 0.826 0.522 CB 1.203 24 residues pruned to eliminate duplicates Z: 12 7.355 1.559 0.508 0.497 0.909 0.636 CB 1.041 12 residues pruned to eliminate duplicates Z: 21 18.450 2.063 0.710 0.441 0.850 0.550 CB 1.461 21 residues pruned to eliminate duplicates Z: 6 3.924 1.728 0.012 0.778 0.800 0.400 CA 0.982 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 101 58.916 2.292 0.565 0.557 0.940 0.600 CB 1.654 101 residues pruned to eliminate duplicates Z: 14 10.357 2.084 0.373 0.334 0.846 0.692 CB 1.423 14 residues pruned to eliminate duplicates Z: 35 32.808 2.275 0.546 0.603 0.941 0.647 CB 1.541 35 residues pruned to eliminate duplicates Z: 27 15.658 2.005 0.459 0.391 0.885 0.385 CB 1.332 27 residues pruned to eliminate duplicates Z: 23 16.374 2.031 0.306 0.480 0.909 0.545 CB 1.478 23 residues pruned to eliminate duplicates Z: 34 30.642 2.300 0.494 0.605 0.939 0.727 CB 1.495 34 residues pruned to eliminate duplicates Z: 24 19.359 2.089 0.643 0.443 0.870 0.391 CB 1.435 24 residues pruned to eliminate duplicates Z: 22 19.945 2.109 0.668 0.483 0.905 0.571 CB 1.392 22 residues pruned to eliminate duplicates Z: 35 30.086 2.185 0.661 0.535 0.912 0.618 CB 1.507 35 residues pruned to eliminate duplicates Z: 23 21.594 2.129 0.701 0.473 0.909 0.545 CB 1.437 23 residues pruned to eliminate duplicates Z: 48 37.765 2.182 0.637 0.601 0.915 0.681 CB 1.532 48 residues pruned to eliminate duplicates Z: 43 36.432 2.247 0.671 0.567 0.929 0.595 CB 1.511 43 residues pruned to eliminate duplicates Z: 54 34.759 2.214 0.621 0.534 0.887 0.604 CB 1.450 54 residues pruned to eliminate duplicates Z: 25 20.884 1.951 0.669 0.531 0.958 0.542 CB 1.325 25 residues pruned to eliminate duplicates Z: 14 9.941 1.932 0.355 0.447 0.846 0.615 CB 1.314 14 residues pruned to eliminate duplicates Z: 23 21.810 2.023 0.692 0.535 0.909 0.545 CB 1.443 23 residues pruned to eliminate duplicates Z: 115 56.271 2.212 0.586 0.539 0.939 0.579 CB 1.540 115 residues pruned to eliminate duplicates Z: 11 16.346 2.091 0.456 0.588 1.000 0.400 CB 1.561 11 residues pruned to eliminate duplicates Z: 15 13.158 1.836 0.334 0.553 0.929 0.643 CB 1.468 15 residues pruned to eliminate duplicates Z: 23 22.497 2.068 0.673 0.529 0.955 0.818 CB 1.411 23 residues pruned to eliminate duplicates Z: 46 36.042 2.210 0.592 0.595 0.933 0.578 CB 1.494 46 residues pruned to eliminate duplicates Z: 39 34.707 2.086 0.777 0.627 0.895 0.632 CB 1.506 39 residues pruned to eliminate duplicates Z: 70 45.989 2.195 0.641 0.611 0.913 0.580 CB 1.515 70 residues pruned to eliminate duplicates Z: 37 39.716 2.147 0.649 0.667 0.944 0.611 CB 1.697 37 residues pruned to eliminate duplicates Z: 51 47.544 2.254 0.631 0.637 0.920 0.680 CB 1.749 51 residues pruned to eliminate duplicates Z: 37 42.322 2.338 0.640 0.668 0.917 0.639 CB 1.718 37 residues pruned to eliminate duplicates Z: 60 36.405 2.279 0.452 0.508 0.932 0.610 CB 1.525 60 residues pruned to eliminate duplicates Z: 38 37.513 2.314 0.625 0.588 0.892 0.595 CB 1.691 38 residues pruned to eliminate duplicates Z: 92 53.740 2.298 0.672 0.521 0.923 0.626 CB 1.556 92 residues pruned to eliminate duplicates Z: 50 36.309 2.335 0.480 0.509 0.939 0.571 CB 1.584 50 residues pruned to eliminate duplicates Z: 57 39.383 2.313 0.549 0.515 0.911 0.625 CB 1.589 57 residues pruned to eliminate duplicates Z: 56 41.903 2.332 0.580 0.521 0.945 0.655 CB 1.589 56 residues pruned to eliminate duplicates Z: 55 43.743 2.345 0.615 0.524 0.944 0.667 CB 1.626 55 residues pruned to eliminate duplicates Z: 96 52.650 2.276 0.613 0.522 0.926 0.589 CB 1.555 96 residues pruned to eliminate duplicates Z: 55 42.615 2.353 0.606 0.519 0.944 0.611 CB 1.594 55 residues pruned to eliminate duplicates Z: 56 39.898 2.320 0.652 0.514 0.873 0.655 CB 1.586 56 residues pruned to eliminate duplicates Z: 36 48.080 2.356 0.845 0.654 0.914 0.771 CB 1.771 36 residues pruned to eliminate duplicates Z: 72 53.093 2.312 0.660 0.549 0.944 0.662 CB 1.658 72 residues pruned to eliminate duplicates Z: 99 57.425 2.275 0.698 0.555 0.918 0.582 CB 1.551 99 residues pruned to eliminate duplicates Z: 100 59.654 2.287 0.743 0.538 0.919 0.616 CB 1.576 100 residues pruned to eliminate duplicates Z: 37 46.200 2.320 0.817 0.649 0.917 0.722 CB 1.734 37 residues pruned to eliminate duplicates Z: 56 43.979 2.352 0.651 0.521 0.909 0.636 CB 1.646 56 residues pruned to eliminate duplicates Z: 38 45.612 2.291 0.839 0.646 0.919 0.676 CB 1.691 38 residues pruned to eliminate duplicates Z: 56 40.526 2.348 0.597 0.508 0.891 0.673 CB 1.622 56 residues pruned to eliminate duplicates Z: 37 44.367 2.341 0.680 0.642 0.917 0.694 CB 1.796 37 residues pruned to eliminate duplicates Z: 47 50.735 2.365 0.756 0.636 0.935 0.630 CB 1.696 47 residues pruned to eliminate duplicates Z: 55 45.006 2.281 0.784 0.561 0.889 0.630 CB 1.596 55 residues pruned to eliminate duplicates Z: 14 12.485 2.214 0.438 0.303 0.923 0.385 CB 1.467 14 residues pruned to eliminate duplicates Z: 56 41.075 2.310 0.606 0.515 0.927 0.582 CB 1.586 56 residues pruned to eliminate duplicates Z: 56 42.739 2.343 0.656 0.523 0.891 0.600 CB 1.629 56 residues pruned to eliminate duplicates Z: 58 41.932 2.332 0.681 0.498 0.912 0.596 CB 1.556 58 residues pruned to eliminate duplicates Z: 20 9.667 2.276 0.195 0.250 0.842 0.579 CB 1.291 20 residues pruned to eliminate duplicates Z: 25 9.791 2.185 0.167 0.240 0.875 0.417 CB 1.210 25 residues pruned to eliminate duplicates Z: 46 49.442 2.367 0.742 0.623 0.933 0.711 CB 1.706 46 residues pruned to eliminate duplicates Z: 46 51.189 2.325 0.768 0.619 0.956 0.622 CB 1.736 46 residues pruned to eliminate duplicates Z: 51 50.216 2.316 0.801 0.591 0.920 0.680 CB 1.696 51 residues pruned to eliminate duplicates Z: 72 62.182 2.298 0.761 0.624 0.986 0.662 CB 1.646 72 residues pruned to eliminate duplicates Z: 6 5.487 1.754 0.448 0.445 0.800 0.600 C 1.277 6 residues pruned to eliminate duplicates Z: 25 34.404 2.249 0.749 0.696 0.917 0.625 CB 1.630 25 residues pruned to eliminate duplicates Z: 22 38.638 2.317 0.919 0.706 1.000 0.571 CA 1.572 22 residues pruned to eliminate duplicates Z: 37 41.304 2.248 0.864 0.597 0.917 0.500 CB 1.635 37 residues pruned to eliminate duplicates Z: 38 33.854 2.232 0.690 0.503 0.892 0.514 CB 1.650 38 residues pruned to eliminate duplicates Z: 77 58.068 2.313 0.699 0.587 0.934 0.658 CB 1.668 74 residues pruned to eliminate duplicates Z: 18 35.090 2.196 0.992 0.780 0.941 0.647 CB 1.615 18 residues pruned to eliminate duplicates Z: 22 39.695 2.357 0.859 0.714 0.952 0.714 CA 1.710 22 residues pruned to eliminate duplicates Z: 47 44.364 2.196 0.783 0.607 0.935 0.630 CA 1.615 47 residues pruned to eliminate duplicates Z: 21 38.816 2.319 0.959 0.710 0.950 0.750 CA 1.662 21 residues pruned to eliminate duplicates Z: 22 38.055 2.293 0.942 0.723 0.952 0.714 CB 1.602 22 residues pruned to eliminate duplicates Z: 34 40.855 2.226 0.912 0.612 0.939 0.606 CB 1.600 34 residues pruned to eliminate duplicates Z: 34 45.558 2.364 0.776 0.647 0.939 0.697 CB 1.753 34 residues pruned to eliminate duplicates Z: 22 36.436 2.323 0.894 0.720 0.952 0.714 CA 1.554 22 residues pruned to eliminate duplicates Z: 33 47.810 2.360 0.922 0.638 0.938 0.750 CB 1.746 33 residues pruned to eliminate duplicates Z: 47 39.418 2.152 0.784 0.598 0.913 0.587 CA 1.511 47 residues pruned to eliminate duplicates Z: 26 29.868 2.162 0.811 0.695 0.880 0.600 CB 1.451 26 residues pruned to eliminate duplicates Z: 22 35.694 2.267 0.880 0.665 0.952 0.714 CB 1.647 22 residues pruned to eliminate duplicates Z: 21 33.190 2.259 0.952 0.671 0.850 0.600 CB 1.691 21 residues pruned to eliminate duplicates Z: 22 36.613 2.264 0.952 0.718 0.905 0.571 CA 1.640 22 residues pruned to eliminate duplicates Z: 120 69.088 2.294 0.705 0.570 0.924 0.613 CB 1.636 100 residues pruned to eliminate duplicates Z: 7 7.792 1.729 0.453 0.562 0.833 0.333 CB 1.432 7 residues pruned to eliminate duplicates Z: 57 51.178 2.339 0.691 0.535 0.911 0.589 CA 1.835 57 residues pruned to eliminate duplicates Z: 101 52.151 2.248 0.591 0.513 0.870 0.530 CB 1.654 101 residues pruned to eliminate duplicates Z: 101 58.450 2.302 0.575 0.546 0.920 0.600 CB 1.676 101 residues pruned to eliminate duplicates Z: 55 54.474 2.390 0.633 0.552 0.981 0.630 CB 1.839 55 residues pruned to eliminate duplicates Z: 37 46.358 2.283 0.793 0.684 0.917 0.611 CA 1.740 37 residues pruned to eliminate duplicates Z: 57 51.317 2.367 0.643 0.539 0.946 0.661 CB 1.794 57 residues pruned to eliminate duplicates Z: 35 50.157 2.356 0.611 0.704 1.000 0.618 CB 1.882 35 residues pruned to eliminate duplicates Z: 36 46.621 2.303 0.700 0.683 0.943 0.743 CB 1.805 36 residues pruned to eliminate duplicates Z: 57 48.762 2.376 0.566 0.522 0.929 0.554 CA 1.846 57 residues pruned to eliminate duplicates Z: 100 65.460 2.306 0.702 0.548 0.929 0.646 CB 1.720 100 residues pruned to eliminate duplicates Z: 90 59.632 2.327 0.718 0.529 0.921 0.573 CB 1.668 90 residues pruned to eliminate duplicates Z: 36 48.488 2.306 0.767 0.693 0.943 0.571 CB 1.787 36 residues pruned to eliminate duplicates Z: 36 50.013 2.330 0.863 0.699 0.914 0.686 CA 1.777 36 residues pruned to eliminate duplicates Z: 43 41.029 2.151 0.761 0.603 0.929 0.643 CB 1.632 43 residues pruned to eliminate duplicates Z: 102 60.944 2.281 0.653 0.548 0.921 0.624 CB 1.667 102 residues pruned to eliminate duplicates Z: 58 49.222 2.358 0.620 0.521 0.930 0.614 CB 1.798 58 residues pruned to eliminate duplicates Z: 35 48.224 2.365 0.733 0.688 0.941 0.706 CA 1.805 35 residues pruned to eliminate duplicates Z: 58 49.921 2.341 0.656 0.504 0.947 0.614 CB 1.793 58 residues pruned to eliminate duplicates Z: 37 44.918 2.305 0.689 0.645 0.944 0.639 CB 1.778 37 residues pruned to eliminate duplicates Z: 55 51.154 2.356 0.684 0.524 0.944 0.574 CB 1.814 55 residues pruned to eliminate duplicates Z: 38 44.234 2.250 0.768 0.660 0.946 0.649 CB 1.666 38 residues pruned to eliminate duplicates Z: 58 51.601 2.349 0.686 0.513 0.930 0.526 CB 1.832 58 residues pruned to eliminate duplicates Z: 52 52.836 2.398 0.703 0.537 0.941 0.588 CB 1.856 52 residues pruned to eliminate duplicates Z: 103 63.350 2.272 0.640 0.561 0.951 0.598 CB 1.669 103 residues pruned to eliminate duplicates Z: 38 39.994 2.243 0.690 0.540 0.919 0.514 CA 1.815 38 residues pruned to eliminate duplicates Z: 74 61.571 2.336 0.722 0.555 0.959 0.644 CA 1.771 75 residues pruned to eliminate duplicates Z: 21 40.855 2.346 0.743 0.836 0.950 0.750 CB 1.759 21 residues pruned to eliminate duplicates Z: 37 48.199 2.317 0.786 0.679 0.944 0.667 CA 1.743 37 residues pruned to eliminate duplicates Z: 58 48.479 2.309 0.649 0.529 0.947 0.614 CA 1.731 58 residues pruned to eliminate duplicates Z: 35 52.055 2.364 0.784 0.717 0.941 0.735 CB 1.849 35 residues pruned to eliminate duplicates Z: 49 51.413 2.286 0.766 0.609 0.938 0.500 CB 1.769 49 residues pruned to eliminate duplicates Z: 69 52.816 2.360 0.672 0.522 0.897 0.603 CB 1.770 69 residues pruned to eliminate duplicates Z: 36 44.106 2.468 0.699 0.504 0.943 0.629 CB 1.879 36 residues pruned to eliminate duplicates Z: 57 50.954 2.369 0.644 0.532 0.946 0.571 CB 1.789 57 residues pruned to eliminate duplicates Z: 57 50.361 2.372 0.683 0.526 0.911 0.554 CB 1.805 57 residues pruned to eliminate duplicates Z: 57 50.691 2.379 0.648 0.515 0.946 0.536 CB 1.800 57 residues pruned to eliminate duplicates Z: 58 50.864 2.347 0.695 0.538 0.912 0.649 CB 1.789 58 residues pruned to eliminate duplicates Z: 56 47.827 2.381 0.587 0.527 0.909 0.545 CB 1.828 56 residues pruned to eliminate duplicates Z: 100 58.459 2.277 0.640 0.529 0.909 0.505 CB 1.682 100 residues pruned to eliminate duplicates Z: 98 55.642 2.294 0.647 0.527 0.876 0.567 CB 1.661 98 residues pruned to eliminate duplicates Z: 109 56.984 2.275 0.618 0.507 0.917 0.546 CB 1.614 109 residues pruned to eliminate duplicates Z: 89 61.243 2.327 0.641 0.544 0.943 0.545 CB 1.737 89 residues pruned to eliminate duplicates Z: 89 56.503 2.334 0.600 0.532 0.932 0.545 CB 1.677 89 residues pruned to eliminate duplicates Z: 59 47.109 2.309 0.628 0.504 0.914 0.569 CB 1.794 59 residues pruned to eliminate duplicates Z: 100 61.124 2.298 0.611 0.557 0.949 0.586 CB 1.654 100 residues pruned to eliminate duplicates Z: 64 42.741 2.290 0.662 0.460 0.937 0.571 CB 1.573 64 residues pruned to eliminate duplicates Z: 57 52.698 2.362 0.675 0.542 0.946 0.571 CB 1.804 57 residues pruned to eliminate duplicates Z: 109 55.032 2.236 0.655 0.490 0.880 0.565 CB 1.644 109 residues pruned to eliminate duplicates Z: 60 49.330 2.341 0.633 0.530 0.932 0.593 CB 1.751 60 residues pruned to eliminate duplicates Z: 15 6.893 2.150 0.163 0.155 0.786 0.357 CB 1.432 15 residues pruned to eliminate duplicates Z: 56 48.877 2.349 0.643 0.543 0.927 0.600 CB 1.765 56 residues pruned to eliminate duplicates Z: 59 56.662 2.374 0.724 0.545 0.966 0.552 CB 1.802 59 residues pruned to eliminate duplicates Z: 99 64.341 2.324 0.683 0.544 0.939 0.541 CB 1.695 99 residues pruned to eliminate duplicates Z: 82 55.009 2.350 0.585 0.554 0.901 0.568 CB 1.728 82 residues pruned to eliminate duplicates Z: 101 62.226 2.304 0.682 0.543 0.930 0.590 CB 1.655 101 residues pruned to eliminate duplicates Z: 100 57.573 2.298 0.612 0.529 0.909 0.556 CB 1.670 100 residues pruned to eliminate duplicates Z: 99 62.737 2.310 0.723 0.551 0.908 0.643 CB 1.669 99 residues pruned to eliminate duplicates Z: 48 34.586 2.159 0.507 0.575 0.936 0.553 CB 1.540 48 residues pruned to eliminate duplicates Z: 50 36.133 2.135 0.594 0.565 0.918 0.592 CB 1.551 50 residues pruned to eliminate duplicates Z: 46 40.052 2.195 0.681 0.587 0.956 0.622 CB 1.559 46 residues pruned to eliminate duplicates Z: 45 37.062 2.258 0.572 0.578 0.909 0.500 CB 1.606 45 residues pruned to eliminate duplicates Z: 47 36.391 2.118 0.625 0.568 0.935 0.696 CB 1.562 47 residues pruned to eliminate duplicates Z: 43 32.708 2.205 0.535 0.560 0.929 0.500 CB 1.515 43 residues pruned to eliminate duplicates Z: 27 33.561 2.285 0.694 0.641 0.923 0.654 CB 1.615 27 residues pruned to eliminate duplicates Z: 46 39.650 2.232 0.718 0.601 0.911 0.644 CB 1.536 46 residues pruned to eliminate duplicates Z: 46 34.966 2.164 0.707 0.543 0.933 0.556 CB 1.450 46 residues pruned to eliminate duplicates Z: 44 34.623 2.232 0.552 0.558 0.930 0.558 CB 1.549 44 residues pruned to eliminate duplicates Z: 89 62.820 2.338 0.634 0.575 0.943 0.625 CB 1.728 89 residues pruned to eliminate duplicates Z: 46 41.974 2.210 0.708 0.622 0.933 0.689 CB 1.583 46 residues pruned to eliminate duplicates Z: 45 40.499 2.258 0.738 0.591 0.909 0.682 CB 1.569 45 residues pruned to eliminate duplicates Z: 31 30.784 2.343 0.637 0.543 0.900 0.600 CB 1.560 31 residues pruned to eliminate duplicates Z: 43 36.719 2.394 0.690 0.464 0.881 0.500 CB 1.650 43 residues pruned to eliminate duplicates Z: 60 41.339 2.191 0.667 0.602 0.898 0.559 CB 1.488 60 residues pruned to eliminate duplicates Z: 80 51.373 2.298 0.658 0.564 0.924 0.658 CB 1.542 80 residues pruned to eliminate duplicates Z: 29 26.573 2.165 0.680 0.577 0.857 0.536 CB 1.496 29 residues pruned to eliminate duplicates Z: 37 49.380 2.322 0.877 0.683 0.917 0.778 CB 1.741 37 residues pruned to eliminate duplicates Z: 22 27.271 2.176 0.872 0.515 0.857 0.524 CA 1.680 22 residues pruned to eliminate duplicates Z: 56 41.885 2.317 0.583 0.532 0.909 0.582 CB 1.642 56 residues pruned to eliminate duplicates Z: 48 49.115 2.334 0.789 0.604 0.936 0.617 CB 1.660 48 residues pruned to eliminate duplicates Z: 36 50.865 2.302 0.872 0.663 0.971 0.571 CB 1.766 36 residues pruned to eliminate duplicates Z: 38 44.809 2.284 0.808 0.651 0.892 0.676 CB 1.737 38 residues pruned to eliminate duplicates Z: 37 53.055 2.334 0.880 0.670 0.944 0.667 CB 1.824 37 residues pruned to eliminate duplicates Z: 18 23.546 2.296 0.788 0.554 0.824 0.588 CB 1.602 18 residues pruned to eliminate duplicates Z: 59 54.229 2.329 0.687 0.641 0.966 0.655 CB 1.646 59 residues pruned to eliminate duplicates Z: 125 69.364 2.324 0.636 0.572 0.927 0.661 CB 1.647 125 residues pruned to eliminate duplicates Z: 56 42.066 2.331 0.541 0.540 0.945 0.673 CB 1.606 56 residues pruned to eliminate duplicates Z: 55 45.650 2.366 0.675 0.556 0.907 0.667 CB 1.636 55 residues pruned to eliminate duplicates Z: 23 8.337 2.186 0.009 0.254 0.864 0.545 CB 1.238 23 residues pruned to eliminate duplicates Z: 80 54.829 2.306 0.668 0.565 0.962 0.646 CB 1.565 56 residues pruned to eliminate duplicates Z: 6 4.085 1.901 -0.069 0.320 1.000 0.600 CA 1.259 6 residues pruned to eliminate duplicates Z: 56 42.606 2.312 0.607 0.541 0.927 0.673 CB 1.601 56 residues pruned to eliminate duplicates Z: 16 13.703 2.189 0.523 0.371 0.800 0.533 CB 1.524 16 residues pruned to eliminate duplicates Z: 48 41.475 2.206 0.710 0.597 0.894 0.638 CB 1.636 48 residues pruned to eliminate duplicates Z: 43 43.430 2.232 0.868 0.611 0.905 0.548 CB 1.599 42 residues pruned to eliminate duplicates 187 residues left after pruning, divided into chains as follows: A: 11 B: 168 C: 8 CC for partial structure against native data = 32.73 % ------------------------------------------------------------------------------ Global autotracing cycle 6 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.477, Connect. = 0.703 for dens.mod. cycle 1 = 0.303, Contrast = 0.543, Connect. = 0.732 for dens.mod. cycle 2 = 0.303, Contrast = 0.637, Connect. = 0.768 for dens.mod. cycle 3 = 0.303, Contrast = 0.635, Connect. = 0.770 for dens.mod. cycle 4 = 0.303, Contrast = 0.640, Connect. = 0.773 for dens.mod. cycle 5 = 0.303, Contrast = 0.641, Connect. = 0.776 for dens.mod. cycle 6 = 0.303, Contrast = 0.643, Connect. = 0.777 for dens.mod. cycle 7 TimeTaking 151.27