++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:35:16 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: ./2i9w-1.8-parrot-hancs/2i9w-1.8-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2i9w-1.8-parrot-hancs/2i9w-1.8-parrot-hancs.ins Phases from ./2i9w-1.8-parrot-hancs/2i9w-1.8-parrot-hancs.phi Native data from ./2i9w-1.8-parrot-hancs/2i9w-1.8-parrot-hancs.hkl Listing output to ./2i9w-1.8-parrot-hancs/2i9w-1.8-parrot-hancs.lst Phases output to ./2i9w-1.8-parrot-hancs/2i9w-1.8-parrot-hancs.phs Poly-Ala trace output to ./2i9w-1.8-parrot-hancs/2i9w-1.8-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 19799 Reflections read from file ./2i9w-1.8-parrot-hancs/2i9w-1.8-parrot-hancs.phi 19799 Reflections read from file ./2i9w-1.8-parrot-hancs/2i9w-1.8-parrot-hancs.hkl 19799 Unique data, highest resolution = 1.750 Angstroms Anisotropic scaling: intensities multiplied by 0.000055h^2 +0.000267k^2 -0.000093l^2 +0.000000kl +0.000000hl +0.000000hk 30 Reflections with d > 1.950 and 0 in range 1.950 > d > 1.750 added Density sharpening factor set to 1.12 Fourier grid = 128 x 128 x 36 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|> = 0.689 = 0.300, Contrast = 0.306, Connect. = 0.733 for dens.mod. cycle 1 = 0.300, Contrast = 0.407, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.541, Connect. = 0.792 for dens.mod. cycle 3 = 0.300, Contrast = 0.585, Connect. = 0.802 for dens.mod. cycle 4 = 0.300, Contrast = 0.613, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.630, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.643, Connect. = 0.812 for dens.mod. cycle 7 = 0.300, Contrast = 0.653, Connect. = 0.814 for dens.mod. cycle 8 = 0.300, Contrast = 0.661, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.667, Connect. = 0.816 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 971 peaks > 0.5 sigma used to seed fragment search Space for about 209 unique residues taking solvent into account 197 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 42.114 2.212 1.092 0.903 1.000 0.714 CB 1.734 B: 16 43.910 2.304 1.036 0.936 1.000 0.933 CB 1.684 15 residues pruned to eliminate duplicates C: 9 20.769 2.247 0.428 0.919 1.000 0.875 CB 1.612 D: 16 45.551 2.289 1.101 0.941 1.000 1.000 CA 1.697 16 residues pruned to eliminate duplicates E: 15 36.600 2.297 1.088 0.834 0.857 0.786 CB 1.784 15 residues pruned to eliminate duplicates F: 15 52.334 2.369 1.275 0.941 1.000 0.714 CB 1.801 15 residues pruned to eliminate duplicates G: 15 41.913 2.291 1.025 0.921 1.000 0.714 CA 1.699 15 residues pruned to eliminate duplicates H: 16 46.283 2.294 1.172 0.939 1.000 0.600 CB 1.666 16 residues pruned to eliminate duplicates I: 9 24.389 2.232 0.755 0.926 1.000 1.000 CA 1.544 9 residues pruned to eliminate duplicates J: 10 17.026 1.952 0.587 0.916 1.000 0.778 CB 1.294 10 residues pruned to eliminate duplicates K: 24 23.198 1.899 0.985 0.535 0.870 0.696 CB 1.426 L: 10 26.787 2.083 1.305 0.690 1.000 0.889 CB 1.562 10 residues pruned to eliminate duplicates M: 16 42.640 2.278 0.975 0.941 1.000 0.800 CA 1.698 16 residues pruned to eliminate duplicates N: 19 17.949 1.960 0.742 0.437 0.889 0.611 CB 1.489 O: 13 21.715 2.042 1.054 0.540 0.917 0.667 CB 1.568 14 residues pruned to eliminate duplicates P: 10 18.684 1.925 0.926 0.705 0.889 0.778 CA 1.569 10 residues pruned to eliminate duplicates Q: 9 25.545 2.245 0.903 0.913 1.000 1.000 CA 1.496 9 residues pruned to eliminate duplicates R: 10 23.861 2.020 1.112 0.691 1.000 0.889 CA 1.566 10 residues pruned to eliminate duplicates S: 19 20.773 2.002 0.735 0.469 0.944 0.667 CB 1.540 19 residues pruned to eliminate duplicates T: 10 10.480 1.847 0.603 0.780 0.889 0.889 CB 1.037 U: 15 22.328 1.914 1.059 0.620 1.000 0.714 CB 1.352 10 residues pruned to eliminate duplicates V: 16 47.624 2.243 1.252 0.937 1.000 0.800 CA 1.694 16 residues pruned to eliminate duplicates W: 15 50.937 2.349 1.224 0.937 1.000 0.571 CB 1.814 16 residues pruned to eliminate duplicates X: 6 11.579 1.571 1.162 0.747 1.000 0.600 CB 1.222 Y: 11 12.434 1.802 0.866 0.834 0.900 0.700 CB 0.974 10 residues pruned to eliminate duplicates Z: 9 12.486 1.947 0.520 0.862 1.000 0.875 CB 1.095 9 residues pruned to eliminate duplicates Z: 15 43.452 2.265 1.269 0.915 1.000 0.571 CB 1.597 14 residues pruned to eliminate duplicates Z: 50 28.049 1.908 0.806 0.486 0.878 0.429 CB 1.344 30 residues pruned to eliminate duplicates Z: 24 22.385 1.947 0.945 0.530 0.870 0.696 CB 1.375 24 residues pruned to eliminate duplicates Z: 31 20.794 1.932 0.705 0.432 0.900 0.367 CB 1.373 31 residues pruned to eliminate duplicates Z: 10 11.521 1.884 0.520 0.863 1.000 0.889 CB 0.984 10 residues pruned to eliminate duplicates Z: 9 18.690 2.235 0.436 0.912 1.000 1.000 CA 1.458 9 residues pruned to eliminate duplicates Z: 28 24.849 1.952 0.806 0.531 0.926 0.556 CB 1.421 28 residues pruned to eliminate duplicates Z: 14 12.345 1.788 0.720 0.534 0.769 0.615 CB 1.400 14 residues pruned to eliminate duplicates Z: 12 17.743 1.837 0.676 0.921 1.000 0.818 CA 1.223 Z: 16 43.855 2.239 1.119 0.942 1.000 0.733 CB 1.655 16 residues pruned to eliminate duplicates Z: 19 17.592 1.887 0.759 0.401 0.889 0.500 CA 1.559 19 residues pruned to eliminate duplicates Z: 7 5.840 1.622 0.196 0.674 1.000 0.167 CA 1.047 7 residues pruned to eliminate duplicates Z: 9 9.347 1.974 0.626 0.417 0.875 0.500 CB 1.284 Z: 26 21.553 2.038 0.682 0.412 0.920 0.720 CB 1.498 27 residues pruned to eliminate duplicates Z: 11 8.187 1.819 0.637 0.370 0.900 0.600 CB 1.110 11 residues pruned to eliminate duplicates Z: 11 13.372 1.703 0.956 0.652 0.900 0.600 CA 1.225 11 residues pruned to eliminate duplicates Z: 7 4.621 1.594 0.381 0.727 0.667 0.500 N 1.048 6 residues pruned to eliminate duplicates Z: 15 41.587 2.286 1.010 0.907 1.000 0.857 CA 1.720 15 residues pruned to eliminate duplicates Z: 11 24.570 2.176 0.785 0.906 0.900 0.400 CA 1.580 11 residues pruned to eliminate duplicates Z: 15 13.506 1.955 0.812 0.466 0.929 0.643 CB 1.136 11 residues pruned to eliminate duplicates Z: 9 25.865 2.224 0.779 0.915 1.000 0.750 CB 1.634 9 residues pruned to eliminate duplicates Z: 7 7.187 1.924 0.100 0.728 0.833 0.667 CB 1.355 Z: 7 8.616 1.307 1.083 0.679 1.000 0.833 N 1.096 7 residues pruned to eliminate duplicates Z: 31 21.453 1.932 0.767 0.438 0.900 0.500 CB 1.360 31 residues pruned to eliminate duplicates Z: 9 13.831 1.754 0.590 0.787 1.000 0.750 CB 1.363 7 residues pruned to eliminate duplicates Z: 16 16.445 1.973 0.942 0.402 0.867 0.400 CB 1.418 16 residues pruned to eliminate duplicates Z: 17 15.682 1.935 0.696 0.514 0.875 0.625 CB 1.346 Z: 20 16.855 1.926 0.709 0.373 0.895 0.526 CB 1.504 20 residues pruned to eliminate duplicates Z: 13 13.383 1.718 0.365 0.922 1.000 0.750 CA 1.159 12 residues pruned to eliminate duplicates Z: 32 41.353 2.218 0.912 0.635 0.935 0.677 CB 1.650 32 residues pruned to eliminate duplicates Z: 16 41.492 2.255 1.022 0.918 1.000 0.933 CA 1.656 16 residues pruned to eliminate duplicates Z: 10 9.206 1.802 0.676 0.753 0.889 0.778 CB 0.913 10 residues pruned to eliminate duplicates Z: 13 11.158 1.917 0.788 0.420 0.833 0.583 CB 1.226 13 residues pruned to eliminate duplicates Z: 11 14.491 1.866 0.533 0.909 1.000 0.800 CB 1.138 11 residues pruned to eliminate duplicates Z: 15 25.291 1.980 1.081 0.676 1.000 0.714 CB 1.395 15 residues pruned to eliminate duplicates Z: 9 6.608 1.831 0.297 0.481 0.875 0.750 CB 1.147 9 residues pruned to eliminate duplicates Z: 32 24.463 1.915 0.910 0.471 0.871 0.516 CB 1.420 32 residues pruned to eliminate duplicates Z: 26 31.651 2.143 0.851 0.626 0.960 0.680 CB 1.476 21 residues pruned to eliminate duplicates Z: 9 7.686 1.837 0.430 0.575 0.875 0.500 CB 1.100 9 residues pruned to eliminate duplicates Z: 9 10.959 1.975 0.406 0.562 1.000 0.625 CB 1.313 9 residues pruned to eliminate duplicates Z: 59 42.488 2.112 0.839 0.615 0.914 0.672 CB 1.410 58 residues pruned to eliminate duplicates Z: 16 13.297 1.909 0.791 0.446 0.867 0.467 CB 1.224 16 residues pruned to eliminate duplicates Z: 10 11.366 1.829 0.690 0.451 0.889 0.889 CA 1.450 10 residues pruned to eliminate duplicates Z: 10 10.221 1.913 0.478 0.477 0.889 0.667 CB 1.388 10 residues pruned to eliminate duplicates Z: 9 13.361 1.986 0.781 0.851 1.000 0.875 CB 0.988 9 residues pruned to eliminate duplicates Z: 10 16.327 1.812 0.902 0.815 1.000 0.667 CB 1.201 10 residues pruned to eliminate duplicates Z: 23 16.744 1.866 0.701 0.610 0.955 0.727 CB 1.061 23 residues pruned to eliminate duplicates Z: 6 8.621 1.877 0.497 0.693 1.000 0.600 CA 1.151 6 residues pruned to eliminate duplicates Z: 8 12.191 1.954 0.466 0.730 1.000 0.714 CB 1.308 8 residues pruned to eliminate duplicates Z: 6 9.308 1.990 0.252 0.735 1.000 0.600 CB 1.353 6 residues pruned to eliminate duplicates Z: 11 7.989 1.816 0.324 0.340 1.000 0.700 CB 1.251 10 residues pruned to eliminate duplicates Z: 12 8.352 1.872 0.637 0.390 0.727 0.545 CB 1.269 12 residues pruned to eliminate duplicates Z: 7 9.604 2.001 0.528 0.690 0.833 0.667 CB 1.293 7 residues pruned to eliminate duplicates Z: 6 8.525 1.882 1.125 0.860 1.000 1.000 CB 0.701 Z: 27 16.336 2.020 0.600 0.345 0.846 0.538 CB 1.387 27 residues pruned to eliminate duplicates Z: 12 8.269 1.773 0.947 0.314 0.727 0.455 CB 1.220 12 residues pruned to eliminate duplicates Z: 32 24.738 1.904 0.859 0.476 0.903 0.613 CB 1.424 35 residues pruned to eliminate duplicates Z: 7 9.553 1.852 0.755 0.730 0.833 0.500 CB 1.170 7 residues pruned to eliminate duplicates Z: 10 5.653 1.838 0.695 0.413 0.667 0.333 CA 0.994 9 residues pruned to eliminate duplicates Z: 15 8.789 1.918 0.273 0.373 0.786 0.714 CB 1.403 15 residues pruned to eliminate duplicates Z: 28 41.962 2.268 0.973 0.663 0.926 0.704 CB 1.676 30 residues pruned to eliminate duplicates Z: 39 34.980 2.190 0.899 0.604 0.842 0.684 CB 1.468 39 residues pruned to eliminate duplicates Z: 14 22.432 1.956 1.004 0.681 0.923 0.769 CB 1.455 14 residues pruned to eliminate duplicates Z: 9 10.046 1.779 0.756 0.609 1.000 0.875 CB 1.026 9 residues pruned to eliminate duplicates Z: 6 10.514 1.726 0.857 0.857 1.000 0.400 CB 1.081 6 residues pruned to eliminate duplicates Z: 52 44.452 2.109 0.839 0.648 0.922 0.608 CB 1.517 52 residues pruned to eliminate duplicates Z: 30 46.040 2.293 0.957 0.676 0.966 0.690 CB 1.678 30 residues pruned to eliminate duplicates Z: 10 4.878 1.750 0.221 0.188 0.778 0.556 CB 1.421 10 residues pruned to eliminate duplicates Z: 12 12.513 1.684 0.761 0.878 0.909 0.818 CB 1.016 11 residues pruned to eliminate duplicates Z: 13 11.810 1.971 0.657 0.343 0.833 0.583 CB 1.486 13 residues pruned to eliminate duplicates Z: 14 16.174 1.789 0.727 0.564 0.923 0.538 CA 1.478 14 residues pruned to eliminate duplicates Z: 7 7.723 1.504 0.420 0.814 1.000 0.833 CB 1.123 6 residues pruned to eliminate duplicates Z: 11 19.491 1.887 0.834 0.921 1.000 0.800 CB 1.253 11 residues pruned to eliminate duplicates Z: 11 12.217 1.863 0.301 0.867 1.000 0.800 CB 1.166 11 residues pruned to eliminate duplicates Z: 11 16.707 1.849 0.910 0.906 1.000 0.700 CB 1.064 11 residues pruned to eliminate duplicates Z: 8 9.098 1.871 0.367 0.451 1.000 0.714 CB 1.413 8 residues pruned to eliminate duplicates Z: 8 3.084 1.602 -0.180 0.480 0.857 0.571 CB 1.057 Z: 12 20.143 1.827 0.906 0.934 1.000 0.909 CA 1.216 12 residues pruned to eliminate duplicates Z: 6 3.070 1.620 0.802 0.541 0.800 0.400 CB 0.565 6 residues pruned to eliminate duplicates Z: 11 5.866 1.527 0.336 0.426 0.800 0.500 CB 1.227 11 residues pruned to eliminate duplicates Z: 24 15.953 1.898 0.551 0.396 0.913 0.609 CB 1.381 24 residues pruned to eliminate duplicates Z: 10 18.688 2.024 0.461 0.930 1.000 0.889 CB 1.473 10 residues pruned to eliminate duplicates Z: 9 18.515 2.154 0.608 0.890 1.000 0.875 CA 1.360 9 residues pruned to eliminate duplicates Z: 21 15.780 1.819 0.656 0.401 0.900 0.700 CB 1.445 21 residues pruned to eliminate duplicates Z: 7 10.856 1.572 1.035 0.786 1.000 0.833 CB 1.077 7 residues pruned to eliminate duplicates Z: 13 15.277 1.723 0.694 0.883 1.000 0.583 CB 1.093 13 residues pruned to eliminate duplicates Z: 39 37.202 2.182 0.779 0.605 0.921 0.632 CB 1.528 39 residues pruned to eliminate duplicates Z: 35 18.603 1.867 0.711 0.384 0.824 0.441 CB 1.372 35 residues pruned to eliminate duplicates Z: 11 15.096 1.838 0.644 0.913 1.000 0.700 CB 1.119 11 residues pruned to eliminate duplicates Z: 32 18.903 1.894 0.756 0.437 0.839 0.581 CB 1.300 32 residues pruned to eliminate duplicates Z: 34 17.668 1.898 0.763 0.420 0.818 0.515 CB 1.221 34 residues pruned to eliminate duplicates Z: 38 18.933 1.855 0.813 0.464 0.757 0.486 CB 1.269 38 residues pruned to eliminate duplicates Z: 13 8.000 1.727 0.436 0.464 0.833 0.583 CB 1.160 13 residues pruned to eliminate duplicates Z: 12 14.182 1.733 0.431 0.895 1.000 0.818 CA 1.236 12 residues pruned to eliminate duplicates Z: 14 13.392 1.599 0.619 0.897 0.923 0.846 CB 1.113 14 residues pruned to eliminate duplicates Z: 11 13.401 1.822 0.632 0.904 1.000 0.600 CB 1.015 11 residues pruned to eliminate duplicates Z: 23 16.363 1.899 0.910 0.425 0.864 0.500 CB 1.205 23 residues pruned to eliminate duplicates Z: 40 27.939 1.981 0.889 0.512 0.872 0.513 CB 1.354 40 residues pruned to eliminate duplicates 163 residues left after pruning, divided into chains as follows: A: 47 B: 78 C: 23 D: 15 CC for partial structure against native data = 38.20 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.418, Connect. = 0.757 for dens.mod. cycle 1 = 0.300, Contrast = 0.487, Connect. = 0.783 for dens.mod. cycle 2 = 0.300, Contrast = 0.587, Connect. = 0.808 for dens.mod. cycle 3 = 0.300, Contrast = 0.604, Connect. = 0.811 for dens.mod. cycle 4 = 0.300, Contrast = 0.621, Connect. = 0.813 for dens.mod. cycle 5 = 0.300, Contrast = 0.632, Connect. = 0.814 for dens.mod. cycle 6 = 0.300, Contrast = 0.642, Connect. = 0.815 for dens.mod. cycle 7 = 0.300, Contrast = 0.649, Connect. = 0.816 for dens.mod. cycle 8 = 0.300, Contrast = 0.656, Connect. = 0.817 for dens.mod. cycle 9 = 0.300, Contrast = 0.661, Connect. = 0.817 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 962 peaks > 0.5 sigma used to seed fragment search Space for about 209 unique residues taking solvent into account 201 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 35.876 2.298 0.497 0.889 1.000 0.812 CA 1.877 B: 15 55.317 2.537 1.082 0.915 1.000 0.929 CA 1.977 16 residues pruned to eliminate duplicates C: 16 43.367 2.452 0.866 0.905 0.933 0.933 CA 1.866 16 residues pruned to eliminate duplicates D: 9 23.071 2.396 0.501 0.906 1.000 0.750 CB 1.614 E: 16 43.697 2.404 0.783 0.935 1.000 0.533 CA 1.834 16 residues pruned to eliminate duplicates F: 17 48.104 2.350 1.062 0.947 1.000 0.875 CB 1.715 17 residues pruned to eliminate duplicates G: 17 37.667 2.352 0.726 0.929 0.938 0.812 CB 1.731 17 residues pruned to eliminate duplicates H: 17 39.414 2.330 0.700 0.908 1.000 0.812 CA 1.767 16 residues pruned to eliminate duplicates I: 16 47.096 2.401 0.968 0.938 1.000 0.467 CB 1.790 16 residues pruned to eliminate duplicates J: 10 20.473 2.206 0.472 0.904 1.000 0.667 CB 1.497 10 residues pruned to eliminate duplicates K: 17 31.928 2.269 0.507 0.914 1.000 0.812 CB 1.651 17 residues pruned to eliminate duplicates L: 16 51.524 2.425 1.035 0.948 1.000 0.600 CA 1.862 17 residues pruned to eliminate duplicates M: 27 23.338 2.134 0.712 0.397 0.885 0.692 CB 1.578 N: 11 13.097 2.048 0.776 0.458 0.800 0.600 CB 1.487 11 residues pruned to eliminate duplicates O: 16 52.725 2.385 1.209 0.893 1.000 0.467 CA 1.855 16 residues pruned to eliminate duplicates P: 27 19.200 2.072 0.603 0.384 0.846 0.577 CB 1.515 27 residues pruned to eliminate duplicates Q: 9 27.717 2.207 1.328 0.685 1.000 0.750 CA 1.609 R: 17 36.420 2.212 0.750 0.876 0.938 0.750 CA 1.823 17 residues pruned to eliminate duplicates S: 12 15.546 1.997 0.418 0.860 1.000 0.818 CB 1.217 T: 17 33.239 2.328 0.588 0.923 0.938 0.875 CB 1.684 17 residues pruned to eliminate duplicates U: 9 25.062 2.366 0.509 0.928 1.000 1.000 CB 1.738 9 residues pruned to eliminate duplicates V: 17 41.096 2.333 0.983 0.916 0.938 0.812 CB 1.673 17 residues pruned to eliminate duplicates W: 61 47.892 2.264 0.735 0.580 0.933 0.633 CB 1.561 39 residues pruned to eliminate duplicates X: 15 15.179 2.056 0.672 0.463 0.857 0.571 CB 1.429 3 residues pruned to eliminate duplicates Y: 13 11.696 1.779 0.396 0.779 0.917 0.500 CB 1.159 12 residues pruned to eliminate duplicates Z: 79 50.713 2.257 0.694 0.540 0.910 0.615 CB 1.587 79 residues pruned to eliminate duplicates Z: 29 21.671 1.999 0.758 0.340 0.893 0.500 CB 1.553 29 residues pruned to eliminate duplicates Z: 79 48.708 2.235 0.722 0.550 0.897 0.615 CB 1.522 79 residues pruned to eliminate duplicates Z: 36 21.149 1.983 0.674 0.457 0.829 0.343 CB 1.359 Z: 32 19.199 2.021 0.584 0.436 0.839 0.484 CB 1.372 32 residues pruned to eliminate duplicates Z: 10 16.958 2.191 0.167 0.864 1.000 0.889 CA 1.621 10 residues pruned to eliminate duplicates Z: 8 9.796 1.980 0.335 0.805 0.857 0.286 CB 1.253 8 residues pruned to eliminate duplicates Z: 6 7.584 1.770 0.322 0.757 1.000 0.800 CA 1.153 6 residues pruned to eliminate duplicates Z: 24 17.562 2.053 0.522 0.491 0.826 0.522 CB 1.431 24 residues pruned to eliminate duplicates Z: 17 18.779 2.157 0.800 0.472 0.812 0.688 CB 1.532 17 residues pruned to eliminate duplicates Z: 22 23.905 2.066 0.807 0.663 0.857 0.619 CB 1.402 23 residues pruned to eliminate duplicates Z: 9 12.883 1.828 0.783 0.590 0.875 0.625 N 1.465 Z: 9 15.403 1.948 0.462 0.752 1.000 0.500 CB 1.527 9 residues pruned to eliminate duplicates Z: 16 35.249 2.341 0.695 0.919 0.933 0.600 CB 1.733 16 residues pruned to eliminate duplicates Z: 15 14.919 2.120 0.620 0.497 0.786 0.643 CB 1.482 15 residues pruned to eliminate duplicates Z: 13 14.782 1.784 0.643 0.836 0.917 0.833 CB 1.188 13 residues pruned to eliminate duplicates Z: 17 15.168 2.019 0.524 0.372 0.875 0.562 CA 1.615 17 residues pruned to eliminate duplicates Z: 9 22.232 2.129 1.138 0.724 1.000 0.875 CA 1.410 9 residues pruned to eliminate duplicates Z: 31 18.959 2.015 0.565 0.443 0.867 0.433 CB 1.342 17 residues pruned to eliminate duplicates Z: 9 13.792 1.951 0.625 0.738 0.875 0.375 CA 1.421 9 residues pruned to eliminate duplicates Z: 64 49.134 2.250 0.726 0.580 0.921 0.667 CB 1.604 64 residues pruned to eliminate duplicates Z: 14 13.005 2.091 0.572 0.455 0.769 0.538 CB 1.495 14 residues pruned to eliminate duplicates Z: 13 17.482 1.836 0.490 0.936 1.000 0.833 CA 1.285 13 residues pruned to eliminate duplicates Z: 15 15.605 1.961 0.947 0.481 0.857 0.643 CB 1.300 23 residues pruned to eliminate duplicates Z: 31 22.475 2.008 0.715 0.429 0.900 0.567 CB 1.425 31 residues pruned to eliminate duplicates Z: 20 15.129 1.927 0.418 0.505 0.895 0.579 CB 1.412 20 residues pruned to eliminate duplicates Z: 19 20.550 2.041 0.740 0.525 0.889 0.667 CB 1.497 19 residues pruned to eliminate duplicates Z: 32 46.101 2.352 0.796 0.668 0.935 0.742 CB 1.794 32 residues pruned to eliminate duplicates Z: 16 44.793 2.353 1.070 0.924 0.933 0.467 CA 1.786 16 residues pruned to eliminate duplicates Z: 14 28.870 2.139 1.173 0.586 1.000 0.615 CA 1.586 10 residues pruned to eliminate duplicates Z: 10 18.490 2.173 0.601 0.853 1.000 0.667 CB 1.310 10 residues pruned to eliminate duplicates Z: 23 20.301 2.033 0.684 0.624 0.864 0.500 CB 1.302 23 residues pruned to eliminate duplicates Z: 6 10.791 1.992 0.614 0.688 0.800 0.800 CB 1.579 6 residues pruned to eliminate duplicates Z: 19 19.509 1.965 0.684 0.555 0.889 0.556 CA 1.482 19 residues pruned to eliminate duplicates Z: 8 12.216 2.056 0.675 0.691 0.857 0.571 CB 1.314 8 residues pruned to eliminate duplicates Z: 11 19.487 1.926 0.677 0.884 1.000 0.900 CA 1.378 11 residues pruned to eliminate duplicates Z: 12 17.814 1.967 0.484 0.916 1.000 0.909 CB 1.300 12 residues pruned to eliminate duplicates Z: 8 9.857 1.954 0.476 0.566 0.857 0.714 CB 1.415 8 residues pruned to eliminate duplicates Z: 10 21.876 2.197 0.605 0.916 1.000 0.889 CB 1.460 10 residues pruned to eliminate duplicates Z: 13 13.430 1.825 0.253 0.878 1.000 0.750 CA 1.231 13 residues pruned to eliminate duplicates Z: 35 24.588 2.004 0.807 0.466 0.882 0.441 CB 1.366 36 residues pruned to eliminate duplicates Z: 14 15.122 2.080 0.555 0.388 0.846 0.615 CB 1.727 14 residues pruned to eliminate duplicates Z: 39 25.481 1.942 0.746 0.549 0.895 0.500 CB 1.299 39 residues pruned to eliminate duplicates Z: 14 14.164 1.759 0.591 0.771 1.000 0.692 CB 1.104 14 residues pruned to eliminate duplicates Z: 12 17.444 1.961 0.464 0.901 1.000 0.636 CB 1.307 12 residues pruned to eliminate duplicates Z: 10 9.991 2.164 -0.214 0.915 1.000 0.889 CB 1.383 10 residues pruned to eliminate duplicates Z: 33 43.123 2.363 0.713 0.653 0.938 0.781 CB 1.743 33 residues pruned to eliminate duplicates Z: 26 31.144 2.271 0.804 0.470 0.960 0.680 CB 1.633 27 residues pruned to eliminate duplicates 6 1.389 1.602 0.045 0.368 0.600 0.400 CB 0.713 ? Z: 6 8.328 1.914 0.534 0.624 0.800 0.600 CB 1.411 6 residues pruned to eliminate duplicates Z: 6 6.751 2.159 -0.168 0.775 1.000 0.600 CB 1.319 6 residues pruned to eliminate duplicates Z: 6 7.570 1.602 0.783 0.792 0.800 0.400 N 1.147 6 residues pruned to eliminate duplicates Z: 80 53.269 2.237 0.711 0.536 0.949 0.646 CB 1.592 80 residues pruned to eliminate duplicates Z: 12 5.867 1.522 0.297 0.350 0.818 0.364 C 1.289 Z: 18 21.705 2.062 0.587 0.539 1.000 0.647 CB 1.548 18 residues pruned to eliminate duplicates Z: 25 18.156 1.924 0.792 0.418 0.917 0.417 CB 1.278 24 residues pruned to eliminate duplicates Z: 24 17.719 1.979 0.730 0.443 0.870 0.478 CB 1.316 24 residues pruned to eliminate duplicates Z: 39 33.609 2.162 0.871 0.456 0.868 0.632 CB 1.624 40 residues pruned to eliminate duplicates Z: 23 14.054 1.964 0.543 0.369 0.864 0.455 CB 1.317 23 residues pruned to eliminate duplicates Z: 11 10.052 1.902 0.621 0.375 0.800 0.500 CA 1.473 11 residues pruned to eliminate duplicates Z: 11 14.021 1.822 1.133 0.620 0.800 0.600 CB 1.273 11 residues pruned to eliminate duplicates Z: 8 7.727 2.179 0.880 0.315 0.714 0.429 CB 1.225 8 residues pruned to eliminate duplicates Z: 11 13.551 1.873 1.035 0.518 0.800 0.800 CA 1.380 11 residues pruned to eliminate duplicates Z: 12 17.459 1.897 0.435 0.920 1.000 0.818 CB 1.361 12 residues pruned to eliminate duplicates Z: 50 27.559 1.978 0.762 0.475 0.857 0.531 CB 1.352 50 residues pruned to eliminate duplicates Z: 11 21.947 2.030 0.515 0.918 1.000 1.000 CB 1.592 11 residues pruned to eliminate duplicates Z: 8 10.409 1.951 0.431 0.499 1.000 0.714 CB 1.411 8 residues pruned to eliminate duplicates Z: 14 27.283 2.146 0.978 0.614 1.000 0.538 CA 1.599 14 residues pruned to eliminate duplicates Z: 19 18.080 2.121 0.640 0.414 0.889 0.667 CB 1.508 19 residues pruned to eliminate duplicates Z: 7 10.634 2.080 0.295 0.707 1.000 0.667 CB 1.335 7 residues pruned to eliminate duplicates Z: 13 21.034 1.870 0.755 0.947 1.000 1.000 CA 1.279 13 residues pruned to eliminate duplicates Z: 10 17.396 2.168 0.386 0.911 1.000 0.889 CB 1.367 10 residues pruned to eliminate duplicates Z: 54 42.457 2.223 0.642 0.601 0.925 0.604 CB 1.570 54 residues pruned to eliminate duplicates Z: 39 23.678 1.929 0.638 0.538 0.895 0.526 CB 1.309 39 residues pruned to eliminate duplicates Z: 13 17.023 1.870 0.755 0.884 0.917 0.750 CB 1.180 13 residues pruned to eliminate duplicates Z: 36 38.275 2.323 0.744 0.598 0.857 0.686 CB 1.697 36 residues pruned to eliminate duplicates Z: 11 12.772 1.818 0.485 0.589 1.000 0.800 CA 1.374 11 residues pruned to eliminate duplicates Z: 11 7.346 1.730 0.231 0.291 1.000 0.500 CB 1.378 11 residues pruned to eliminate duplicates Z: 48 47.074 2.286 0.667 0.666 0.957 0.660 CB 1.614 48 residues pruned to eliminate duplicates Z: 13 18.616 1.873 0.538 0.937 1.000 0.833 CA 1.298 13 residues pruned to eliminate duplicates Z: 26 40.277 2.363 0.812 0.598 0.960 0.400 CB 1.784 26 residues pruned to eliminate duplicates Z: 12 7.524 1.741 0.370 0.363 0.818 0.727 CB 1.347 12 residues pruned to eliminate duplicates Z: 29 44.607 2.372 0.866 0.660 0.929 0.786 CB 1.769 29 residues pruned to eliminate duplicates Z: 16 15.856 2.138 0.668 0.414 0.800 0.667 CB 1.570 16 residues pruned to eliminate duplicates Z: 16 13.336 1.896 0.792 0.413 0.800 0.467 CB 1.387 16 residues pruned to eliminate duplicates Z: 6 5.674 1.828 0.966 0.526 0.600 0.600 N 1.147 Z: 27 20.853 2.085 0.687 0.383 0.846 0.538 CB 1.557 27 residues pruned to eliminate duplicates Z: 19 31.703 2.293 0.807 0.638 0.944 0.778 CB 1.678 19 residues pruned to eliminate duplicates Z: 34 22.637 2.052 0.757 0.441 0.818 0.545 CB 1.420 34 residues pruned to eliminate duplicates Z: 24 18.664 1.937 0.723 0.346 0.870 0.435 CB 1.585 24 residues pruned to eliminate duplicates Z: 9 13.062 2.035 0.952 0.437 0.875 0.750 C 1.418 9 residues pruned to eliminate duplicates Z: 23 21.104 2.096 0.674 0.462 0.864 0.682 CB 1.543 23 residues pruned to eliminate duplicates Z: 17 12.694 2.048 0.528 0.293 0.812 0.562 CB 1.573 17 residues pruned to eliminate duplicates Z: 19 13.781 1.836 0.607 0.430 0.889 0.500 CB 1.332 19 residues pruned to eliminate duplicates Z: 18 11.706 1.763 0.565 0.455 0.824 0.706 CB 1.308 18 residues pruned to eliminate duplicates Z: 16 15.177 1.923 0.832 0.489 0.800 0.667 CB 1.406 16 residues pruned to eliminate duplicates Z: 7 9.111 2.162 0.315 0.689 0.833 0.667 CB 1.321 7 residues pruned to eliminate duplicates Z: 32 24.703 2.035 0.826 0.473 0.839 0.484 CB 1.463 32 residues pruned to eliminate duplicates Z: 48 49.512 2.305 0.748 0.683 0.915 0.574 CB 1.656 48 residues pruned to eliminate duplicates Z: 12 17.068 1.920 0.877 0.830 0.818 0.636 CB 1.312 12 residues pruned to eliminate duplicates Z: 12 18.002 1.992 0.614 0.889 1.000 0.727 CB 1.216 12 residues pruned to eliminate duplicates Z: 13 17.897 1.848 0.545 0.888 1.000 1.000 CA 1.303 13 residues pruned to eliminate duplicates Z: 23 14.288 1.983 0.522 0.406 0.818 0.545 CB 1.362 23 residues pruned to eliminate duplicates Z: 13 11.396 1.841 0.644 0.422 0.917 0.500 CB 1.286 13 residues pruned to eliminate duplicates Z: 16 45.448 2.368 1.074 0.937 0.933 0.467 CA 1.781 16 residues pruned to eliminate duplicates Z: 12 21.073 1.966 0.718 0.934 1.000 0.909 CB 1.312 12 residues pruned to eliminate duplicates Z: 13 15.253 2.047 0.703 0.611 0.750 0.583 CA 1.516 13 residues pruned to eliminate duplicates Z: 6 4.236 1.380 0.458 0.623 0.800 0.400 CA 1.048 6 residues pruned to eliminate duplicates Z: 28 36.614 2.358 0.689 0.625 0.926 0.556 CB 1.698 28 residues pruned to eliminate duplicates Z: 28 19.290 1.940 0.655 0.515 0.852 0.630 CB 1.337 28 residues pruned to eliminate duplicates Z: 11 2.576 1.582 -0.117 0.329 0.600 0.300 CB 1.173 Z: 11 15.509 1.992 0.672 0.876 0.900 0.900 CB 1.189 11 residues pruned to eliminate duplicates Z: 6 5.804 1.799 -0.208 0.807 1.000 0.800 CB 1.394 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.343 1.462 0.544 0.252 0.800 0.800 N 1.100 6 residues pruned to eliminate duplicates Z: 15 19.280 1.985 0.911 0.459 1.000 0.714 CA 1.416 15 residues pruned to eliminate duplicates Z: 9 21.096 2.118 1.043 0.583 1.000 0.625 CA 1.591 9 residues pruned to eliminate duplicates Z: 14 24.544 2.090 0.880 0.610 1.000 0.769 CB 1.560 14 residues pruned to eliminate duplicates Z: 41 24.963 2.061 0.714 0.479 0.825 0.550 CB 1.384 41 residues pruned to eliminate duplicates Z: 43 28.593 2.033 0.729 0.450 0.881 0.524 CB 1.500 43 residues pruned to eliminate duplicates Z: 33 32.118 2.064 0.974 0.549 0.875 0.562 CB 1.518 33 residues pruned to eliminate duplicates Z: 39 25.218 2.000 0.817 0.427 0.868 0.500 CB 1.398 39 residues pruned to eliminate duplicates Z: 34 24.337 2.060 0.738 0.442 0.879 0.424 CB 1.429 34 residues pruned to eliminate duplicates Z: 33 25.380 2.034 0.749 0.456 0.875 0.469 CB 1.507 33 residues pruned to eliminate duplicates Z: 34 22.444 2.065 0.727 0.436 0.848 0.515 CB 1.380 34 residues pruned to eliminate duplicates Z: 22 16.105 2.027 0.622 0.437 0.810 0.619 CB 1.410 22 residues pruned to eliminate duplicates Z: 33 21.854 2.067 0.711 0.432 0.844 0.500 CB 1.389 33 residues pruned to eliminate duplicates Z: 36 22.055 2.008 0.794 0.447 0.800 0.514 CB 1.366 36 residues pruned to eliminate duplicates Z: 7 4.854 1.510 0.323 0.490 1.000 0.833 CA 1.002 7 residues pruned to eliminate duplicates Z: 45 33.571 2.054 0.867 0.500 0.909 0.545 CB 1.452 45 residues pruned to eliminate duplicates Z: 6 5.806 1.705 0.305 0.592 1.000 0.400 CA 1.069 6 residues pruned to eliminate duplicates Z: 25 15.064 1.879 0.556 0.449 0.833 0.542 CB 1.330 25 residues pruned to eliminate duplicates Z: 32 26.020 2.096 0.663 0.488 0.903 0.452 CB 1.503 32 residues pruned to eliminate duplicates Z: 21 17.297 2.067 0.785 0.407 0.800 0.550 CB 1.445 21 residues pruned to eliminate duplicates Z: 34 26.611 2.067 0.835 0.469 0.879 0.545 CB 1.435 34 residues pruned to eliminate duplicates Z: 23 17.500 2.012 0.725 0.430 0.864 0.364 CB 1.338 23 residues pruned to eliminate duplicates Z: 12 13.174 2.112 0.678 0.431 0.818 0.727 CB 1.470 12 residues pruned to eliminate duplicates Z: 21 16.617 2.075 0.715 0.386 0.800 0.600 CB 1.474 21 residues pruned to eliminate duplicates Z: 35 23.715 2.020 0.721 0.475 0.853 0.500 CB 1.407 35 residues pruned to eliminate duplicates Z: 20 13.835 2.011 0.688 0.361 0.842 0.474 CB 1.290 20 residues pruned to eliminate duplicates Z: 23 14.301 1.984 0.649 0.436 0.773 0.591 CB 1.288 23 residues pruned to eliminate duplicates Z: 20 14.271 2.003 0.903 0.391 0.789 0.579 CB 1.222 20 residues pruned to eliminate duplicates Z: 22 12.606 1.987 0.437 0.426 0.810 0.571 CB 1.285 22 residues pruned to eliminate duplicates Z: 22 15.681 1.997 0.813 0.401 0.810 0.619 CB 1.297 22 residues pruned to eliminate duplicates Z: 23 16.134 1.892 0.681 0.370 0.864 0.455 CB 1.439 23 residues pruned to eliminate duplicates Z: 23 14.909 1.972 0.779 0.429 0.773 0.545 CB 1.262 23 residues pruned to eliminate duplicates Z: 9 13.899 2.000 0.895 0.439 0.875 0.500 CA 1.578 9 residues pruned to eliminate duplicates Z: 20 17.843 2.087 0.843 0.395 0.789 0.421 CB 1.507 20 residues pruned to eliminate duplicates Z: 51 48.281 2.285 0.665 0.646 0.960 0.620 CB 1.632 51 residues pruned to eliminate duplicates Z: 79 50.946 2.261 0.749 0.531 0.885 0.564 CB 1.600 79 residues pruned to eliminate duplicates Z: 55 45.128 2.252 0.678 0.600 0.907 0.593 CB 1.628 55 residues pruned to eliminate duplicates Z: 55 43.639 2.243 0.684 0.593 0.889 0.611 CB 1.619 50 residues pruned to eliminate duplicates Z: 16 43.672 2.424 0.774 0.923 1.000 0.933 CA 1.843 16 residues pruned to eliminate duplicates Z: 49 51.029 2.298 0.711 0.662 0.979 0.646 CB 1.647 49 residues pruned to eliminate duplicates Z: 51 48.593 2.293 0.768 0.630 0.920 0.580 CB 1.631 51 residues pruned to eliminate duplicates Z: 48 49.836 2.306 0.732 0.663 0.957 0.638 CB 1.634 48 residues pruned to eliminate duplicates Z: 17 43.171 2.274 1.030 0.926 0.938 0.812 CB 1.749 17 residues pruned to eliminate duplicates Z: 67 45.389 2.229 0.705 0.539 0.894 0.591 CB 1.583 67 residues pruned to eliminate duplicates Z: 64 49.502 2.281 0.741 0.568 0.905 0.619 CB 1.624 64 residues pruned to eliminate duplicates Z: 52 48.464 2.296 0.731 0.630 0.922 0.549 CB 1.640 52 residues pruned to eliminate duplicates Z: 51 42.885 2.252 0.735 0.657 0.880 0.500 CB 1.525 51 residues pruned to eliminate duplicates Z: 54 45.742 2.260 0.779 0.609 0.887 0.604 CB 1.589 54 residues pruned to eliminate duplicates Z: 54 48.712 2.268 0.744 0.618 0.925 0.547 CB 1.637 54 residues pruned to eliminate duplicates Z: 15 45.437 2.435 1.044 0.934 0.929 0.786 CA 1.833 20 residues pruned to eliminate duplicates Z: 16 55.787 2.444 1.156 0.939 1.000 0.733 CB 1.899 16 residues pruned to eliminate duplicates Z: 17 44.183 2.429 0.929 0.816 0.938 0.625 CA 1.910 17 residues pruned to eliminate duplicates Z: 70 45.142 2.134 0.673 0.599 0.913 0.638 CB 1.517 70 residues pruned to eliminate duplicates Z: 52 46.912 2.291 0.706 0.635 0.922 0.647 CB 1.607 47 residues pruned to eliminate duplicates Z: 10 21.467 2.227 0.622 0.886 1.000 0.778 CB 1.429 10 residues pruned to eliminate duplicates Z: 54 42.940 2.281 0.684 0.599 0.887 0.547 CB 1.575 54 residues pruned to eliminate duplicates Z: 79 50.322 2.265 0.716 0.527 0.897 0.551 CB 1.590 79 residues pruned to eliminate duplicates Z: 9 20.938 2.399 0.358 0.871 1.000 1.000 CA 1.657 9 residues pruned to eliminate duplicates Z: 33 28.997 2.172 0.702 0.609 0.906 0.438 CB 1.379 33 residues pruned to eliminate duplicates Z: 54 45.493 2.227 0.775 0.612 0.906 0.566 CB 1.570 54 residues pruned to eliminate duplicates Z: 64 49.113 2.284 0.684 0.564 0.937 0.619 CB 1.613 64 residues pruned to eliminate duplicates Z: 55 44.635 2.196 0.833 0.603 0.907 0.500 CB 1.507 55 residues pruned to eliminate duplicates Z: 55 46.546 2.218 0.715 0.614 0.944 0.630 CB 1.582 55 residues pruned to eliminate duplicates Z: 51 46.211 2.273 0.743 0.642 0.900 0.600 CB 1.605 51 residues pruned to eliminate duplicates Z: 50 48.809 2.270 0.736 0.652 0.939 0.571 CB 1.637 54 residues pruned to eliminate duplicates Z: 8 15.769 2.152 0.618 0.703 1.000 0.571 CB 1.423 8 residues pruned to eliminate duplicates Z: 56 46.393 2.244 0.663 0.603 0.945 0.636 CB 1.607 56 residues pruned to eliminate duplicates Z: 31 27.985 2.219 0.637 0.608 0.900 0.600 CB 1.411 31 residues pruned to eliminate duplicates Z: 54 47.416 2.243 0.697 0.603 0.943 0.642 CB 1.645 54 residues pruned to eliminate duplicates Z: 51 46.229 2.292 0.656 0.636 0.940 0.740 CB 1.613 51 residues pruned to eliminate duplicates Z: 54 45.996 2.231 0.645 0.635 0.943 0.660 CB 1.609 54 residues pruned to eliminate duplicates Z: 51 49.007 2.296 0.699 0.642 0.960 0.720 CB 1.621 51 residues pruned to eliminate duplicates Z: 49 43.468 2.244 0.630 0.647 0.917 0.667 CB 1.631 49 residues pruned to eliminate duplicates Z: 54 43.526 2.269 0.632 0.607 0.925 0.642 CB 1.578 54 residues pruned to eliminate duplicates Z: 56 45.674 2.234 0.727 0.607 0.909 0.691 CB 1.586 56 residues pruned to eliminate duplicates Z: 54 41.122 2.225 0.699 0.612 0.887 0.660 CB 1.516 54 residues pruned to eliminate duplicates Z: 64 43.032 2.246 0.630 0.538 0.905 0.540 CB 1.578 64 residues pruned to eliminate duplicates Z: 54 43.854 2.224 0.707 0.624 0.887 0.623 CB 1.591 54 residues pruned to eliminate duplicates Z: 54 40.578 2.198 0.635 0.620 0.906 0.660 CB 1.529 54 residues pruned to eliminate duplicates Z: 54 44.467 2.255 0.611 0.621 0.925 0.660 CB 1.622 54 residues pruned to eliminate duplicates Z: 54 44.049 2.271 0.608 0.601 0.943 0.623 CB 1.594 54 residues pruned to eliminate duplicates Z: 54 44.412 2.246 0.633 0.628 0.943 0.623 CB 1.563 54 residues pruned to eliminate duplicates Z: 56 48.154 2.234 0.729 0.616 0.927 0.618 CB 1.625 56 residues pruned to eliminate duplicates Z: 53 44.980 2.261 0.659 0.628 0.942 0.673 CB 1.565 53 residues pruned to eliminate duplicates Z: 60 36.165 2.213 0.613 0.479 0.881 0.576 CB 1.529 60 residues pruned to eliminate duplicates Z: 64 48.390 2.295 0.651 0.563 0.937 0.603 CB 1.616 64 residues pruned to eliminate duplicates Z: 79 54.136 2.263 0.682 0.550 0.962 0.705 CB 1.595 79 residues pruned to eliminate duplicates Z: 79 53.080 2.277 0.641 0.558 0.949 0.641 CB 1.602 79 residues pruned to eliminate duplicates Z: 28 22.259 2.172 0.726 0.385 0.815 0.630 CB 1.585 28 residues pruned to eliminate duplicates Z: 26 28.099 2.225 0.834 0.417 0.920 0.720 CB 1.632 26 residues pruned to eliminate duplicates Z: 79 51.018 2.244 0.656 0.558 0.923 0.679 CB 1.592 79 residues pruned to eliminate duplicates Z: 30 28.323 2.190 0.802 0.441 0.897 0.724 CB 1.580 30 residues pruned to eliminate duplicates Z: 28 23.112 2.161 0.724 0.354 0.852 0.667 CB 1.641 28 residues pruned to eliminate duplicates Z: 64 47.860 2.260 0.688 0.588 0.905 0.619 CB 1.606 64 residues pruned to eliminate duplicates Z: 79 50.711 2.256 0.700 0.548 0.910 0.667 CB 1.570 79 residues pruned to eliminate duplicates Z: 28 23.435 2.166 0.623 0.390 0.852 0.556 CA 1.693 28 residues pruned to eliminate duplicates Z: 27 19.548 2.154 0.613 0.386 0.846 0.577 CB 1.472 27 residues pruned to eliminate duplicates Z: 27 20.569 2.179 0.483 0.390 0.885 0.615 CB 1.585 27 residues pruned to eliminate duplicates Z: 27 24.060 2.139 0.794 0.368 0.885 0.615 CB 1.601 27 residues pruned to eliminate duplicates Z: 26 26.158 2.236 0.654 0.420 0.960 0.640 CB 1.602 26 residues pruned to eliminate duplicates Z: 21 14.505 2.018 0.454 0.394 0.900 0.500 CB 1.375 21 residues pruned to eliminate duplicates Z: 17 17.754 2.103 0.777 0.469 0.875 0.625 CB 1.400 17 residues pruned to eliminate duplicates Z: 39 25.916 2.074 0.675 0.412 0.868 0.553 CB 1.527 39 residues pruned to eliminate duplicates Z: 26 25.963 2.212 0.650 0.422 0.960 0.600 CB 1.606 26 residues pruned to eliminate duplicates Z: 37 27.585 2.088 0.632 0.472 0.889 0.611 CB 1.561 37 residues pruned to eliminate duplicates Z: 19 18.036 2.079 0.668 0.470 0.833 0.667 CB 1.517 19 residues pruned to eliminate duplicates Z: 79 54.067 2.251 0.702 0.562 0.962 0.679 CB 1.564 79 residues pruned to eliminate duplicates Z: 39 29.173 2.107 0.719 0.446 0.868 0.500 CB 1.589 39 residues pruned to eliminate duplicates Z: 79 52.478 2.244 0.663 0.583 0.936 0.679 CB 1.571 79 residues pruned to eliminate duplicates Z: 79 52.862 2.233 0.688 0.584 0.936 0.590 CB 1.565 79 residues pruned to eliminate duplicates Z: 25 19.123 2.001 0.590 0.599 0.875 0.542 CB 1.275 25 residues pruned to eliminate duplicates Z: 38 27.784 2.025 0.700 0.593 0.919 0.514 CB 1.321 38 residues pruned to eliminate duplicates Z: 8 10.780 1.651 0.758 0.528 1.000 0.571 CA 1.366 8 residues pruned to eliminate duplicates Z: 24 17.409 1.991 0.705 0.475 0.826 0.565 CB 1.327 24 residues pruned to eliminate duplicates Z: 29 21.016 1.955 0.723 0.498 0.893 0.607 CB 1.324 29 residues pruned to eliminate duplicates Z: 22 18.735 2.046 0.756 0.457 0.905 0.429 CB 1.314 22 residues pruned to eliminate duplicates Z: 31 23.220 2.007 0.681 0.569 0.867 0.567 CB 1.357 31 residues pruned to eliminate duplicates Z: 31 18.182 1.917 0.622 0.562 0.867 0.600 CB 1.160 31 residues pruned to eliminate duplicates Z: 11 16.609 1.927 0.650 0.824 1.000 0.600 CB 1.247 11 residues pruned to eliminate duplicates Z: 38 30.131 2.033 0.687 0.611 0.946 0.649 CB 1.374 38 residues pruned to eliminate duplicates Z: 12 17.141 1.948 0.841 0.809 0.909 0.909 CB 1.211 12 residues pruned to eliminate duplicates Z: 11 20.115 2.056 0.821 0.857 1.000 0.700 CB 1.253 11 residues pruned to eliminate duplicates Z: 12 16.940 1.892 0.839 0.743 0.909 0.727 CB 1.300 12 residues pruned to eliminate duplicates Z: 11 15.548 2.065 0.481 0.817 1.000 0.700 CB 1.221 11 residues pruned to eliminate duplicates Z: 12 15.850 1.950 0.676 0.793 1.000 0.727 CB 1.131 12 residues pruned to eliminate duplicates Z: 12 15.272 2.046 0.771 0.798 0.818 0.636 CB 1.197 12 residues pruned to eliminate duplicates Z: 11 19.388 2.027 0.867 0.883 1.000 0.800 CB 1.171 11 residues pruned to eliminate duplicates Z: 8 4.308 1.526 0.092 0.609 0.857 0.429 CA 1.027 8 residues pruned to eliminate duplicates Z: 18 13.670 2.038 0.481 0.433 0.765 0.588 CB 1.540 18 residues pruned to eliminate duplicates Z: 31 25.557 2.144 0.698 0.469 0.867 0.500 CB 1.525 31 residues pruned to eliminate duplicates Z: 18 14.811 2.022 0.676 0.460 0.765 0.471 CB 1.444 18 residues pruned to eliminate duplicates Z: 21 15.173 1.823 0.705 0.449 0.850 0.550 CB 1.353 21 residues pruned to eliminate duplicates Z: 8 10.875 2.130 0.860 0.539 0.714 0.286 CA 1.397 8 residues pruned to eliminate duplicates Z: 18 20.244 2.017 0.729 0.492 0.941 0.529 CB 1.508 18 residues pruned to eliminate duplicates Z: 18 19.923 1.988 0.687 0.519 0.941 0.529 CA 1.502 18 residues pruned to eliminate duplicates Z: 9 18.323 2.279 0.697 0.484 1.000 0.625 CB 1.702 9 residues pruned to eliminate duplicates Z: 17 20.422 2.089 0.589 0.476 1.000 0.625 CB 1.576 17 residues pruned to eliminate duplicates Z: 39 27.577 2.047 0.602 0.534 0.921 0.605 CB 1.432 39 residues pruned to eliminate duplicates Z: 18 21.937 2.055 0.701 0.477 1.000 0.588 CB 1.559 19 residues pruned to eliminate duplicates 160 residues left after pruning, divided into chains as follows: A: 123 B: 37 CC for partial structure against native data = 38.47 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.440, Connect. = 0.759 for dens.mod. cycle 1 = 0.300, Contrast = 0.506, Connect. = 0.783 for dens.mod. cycle 2 = 0.300, Contrast = 0.605, Connect. = 0.809 for dens.mod. cycle 3 = 0.300, Contrast = 0.618, Connect. = 0.811 for dens.mod. cycle 4 = 0.300, Contrast = 0.632, Connect. = 0.812 for dens.mod. cycle 5 = 0.300, Contrast = 0.640, Connect. = 0.814 for dens.mod. cycle 6 = 0.300, Contrast = 0.649, Connect. = 0.815 for dens.mod. cycle 7 = 0.300, Contrast = 0.654, Connect. = 0.816 for dens.mod. cycle 8 = 0.300, Contrast = 0.659, Connect. = 0.816 for dens.mod. cycle 9 = 0.300, Contrast = 0.663, Connect. = 0.817 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 977 peaks > 0.5 sigma used to seed fragment search Space for about 209 unique residues taking solvent into account 202 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 38.421 2.516 0.576 0.933 0.929 0.714 CA 1.946 B: 16 33.978 2.407 0.512 0.924 0.933 0.867 CA 1.814 16 residues pruned to eliminate duplicates C: 10 15.927 2.232 0.232 0.909 1.000 0.889 CB 1.370 D: 16 50.633 2.430 1.046 0.936 1.000 0.867 CB 1.832 15 residues pruned to eliminate duplicates E: 16 44.447 2.428 0.825 0.931 1.000 0.733 CA 1.809 16 residues pruned to eliminate duplicates F: 16 39.300 2.419 0.598 0.936 1.000 1.000 CB 1.828 16 residues pruned to eliminate duplicates G: 13 18.504 2.123 1.049 0.599 0.917 0.833 CB 1.219 H: 16 49.809 2.442 0.984 0.945 1.000 0.800 CB 1.836 16 residues pruned to eliminate duplicates I: 16 44.063 2.447 0.730 0.933 1.000 0.800 CA 1.874 16 residues pruned to eliminate duplicates J: 17 9.641 2.004 0.373 0.294 0.812 0.500 CB 1.359 10 residues pruned to eliminate duplicates K: 11 19.717 2.035 1.266 0.583 0.900 0.700 CA 1.387 L: 16 42.042 2.422 0.722 0.921 1.000 0.600 CA 1.832 16 residues pruned to eliminate duplicates M: 10 14.646 2.220 0.086 0.904 1.000 0.889 CB 1.443 10 residues pruned to eliminate duplicates N: 15 50.661 2.554 0.830 0.941 1.000 0.857 CB 2.010 15 residues pruned to eliminate duplicates O: 16 51.071 2.425 1.073 0.944 1.000 0.800 CB 1.817 16 residues pruned to eliminate duplicates P: 10 19.321 2.220 0.450 0.909 1.000 0.889 CB 1.419 10 residues pruned to eliminate duplicates Q: 27 24.264 2.177 0.612 0.425 0.885 0.615 CB 1.657 18 residues pruned to eliminate duplicates R: 6 8.124 1.874 0.025 0.829 1.000 0.800 C 1.424 S: 12 13.976 2.206 0.549 0.363 0.909 0.545 CB 1.572 12 residues pruned to eliminate duplicates T: 15 62.690 2.550 1.239 0.938 1.000 0.500 CA 2.041 16 residues pruned to eliminate duplicates U: 27 23.317 2.200 0.619 0.399 0.923 0.538 CB 1.547 27 residues pruned to eliminate duplicates V: 12 14.077 1.844 0.596 0.849 1.000 0.909 CB 1.069 W: 34 21.742 2.085 0.575 0.445 0.848 0.606 CB 1.438 X: 27 25.521 2.252 0.686 0.384 0.923 0.654 CB 1.616 29 residues pruned to eliminate duplicates Y: 11 19.743 2.019 0.420 0.907 1.000 0.900 CB 1.547 10 residues pruned to eliminate duplicates Z: 26 23.449 2.205 0.632 0.420 0.880 0.520 CB 1.610 26 residues pruned to eliminate duplicates Z: 35 21.693 2.031 0.654 0.459 0.824 0.529 CB 1.403 34 residues pruned to eliminate duplicates Z: 8 9.033 2.051 0.228 0.691 0.857 0.429 CB 1.328 Z: 13 14.409 1.823 0.646 0.841 0.917 0.667 CB 1.127 12 residues pruned to eliminate duplicates Z: 11 13.367 1.981 0.262 0.828 1.000 0.700 CB 1.273 11 residues pruned to eliminate duplicates Z: 8 24.625 2.298 0.986 0.747 1.000 0.857 CA 1.636 10 residues pruned to eliminate duplicates Z: 36 21.399 2.031 0.657 0.448 0.800 0.486 CB 1.418 35 residues pruned to eliminate duplicates Z: 34 22.277 2.069 0.686 0.433 0.879 0.394 CB 1.355 34 residues pruned to eliminate duplicates Z: 27 26.031 2.204 0.760 0.405 0.923 0.692 CB 1.576 27 residues pruned to eliminate duplicates Z: 26 27.843 2.244 0.732 0.402 0.960 0.640 CB 1.655 27 residues pruned to eliminate duplicates Z: 7 9.234 2.117 0.094 0.788 1.000 0.333 CB 1.264 7 residues pruned to eliminate duplicates Z: 46 27.722 2.026 0.686 0.409 0.911 0.533 CB 1.461 32 residues pruned to eliminate duplicates Z: 7 15.753 1.964 0.908 0.728 1.000 0.667 CA 1.398 6 residues pruned to eliminate duplicates Z: 12 15.442 1.933 0.718 0.796 0.909 0.727 CB 1.190 13 residues pruned to eliminate duplicates Z: 16 16.106 2.030 0.791 0.448 0.867 0.600 CB 1.393 Z: 10 19.163 2.096 0.470 0.914 1.000 0.889 CB 1.466 10 residues pruned to eliminate duplicates Z: 9 15.763 2.092 0.827 0.629 0.875 0.750 CA 1.475 9 residues pruned to eliminate duplicates Z: 23 23.830 2.017 0.743 0.642 0.909 0.545 CB 1.391 29 residues pruned to eliminate duplicates Z: 8 9.476 1.914 0.352 0.837 0.857 0.429 CB 1.208 8 residues pruned to eliminate duplicates Z: 12 14.768 1.940 0.504 0.861 0.909 0.727 CB 1.234 12 residues pruned to eliminate duplicates Z: 15 25.838 2.028 1.128 0.617 0.929 0.857 CB 1.542 15 residues pruned to eliminate duplicates Z: 17 17.230 2.009 0.463 0.561 0.938 0.625 CB 1.474 24 residues pruned to eliminate duplicates Z: 13 11.039 1.899 0.561 0.373 0.833 0.500 CB 1.478 13 residues pruned to eliminate duplicates Z: 51 40.608 2.153 0.746 0.610 0.920 0.580 CB 1.496 38 residues pruned to eliminate duplicates Z: 36 25.609 2.100 0.671 0.397 0.914 0.600 CB 1.505 36 residues pruned to eliminate duplicates Z: 18 16.555 1.955 0.571 0.435 1.000 0.588 CB 1.398 18 residues pruned to eliminate duplicates Z: 23 24.353 2.094 0.739 0.635 0.864 0.727 CB 1.454 22 residues pruned to eliminate duplicates Z: 13 19.238 1.861 0.631 0.904 1.000 0.833 CA 1.303 17 residues pruned to eliminate duplicates Z: 7 6.156 1.583 0.853 0.487 0.833 0.667 CA 1.041 7 residues pruned to eliminate duplicates Z: 21 20.740 2.171 0.515 0.436 0.950 0.550 CB 1.587 21 residues pruned to eliminate duplicates Z: 7 8.781 1.866 0.900 0.704 0.833 0.667 CB 1.007 Z: 11 16.941 1.807 0.343 0.922 1.000 0.800 CA 1.553 11 residues pruned to eliminate duplicates Z: 14 49.646 2.553 0.917 0.936 1.000 0.538 CB 1.960 14 residues pruned to eliminate duplicates Z: 24 16.762 2.009 0.685 0.440 0.826 0.652 CB 1.330 24 residues pruned to eliminate duplicates Z: 10 15.752 2.178 0.081 0.883 1.000 0.889 CA 1.612 10 residues pruned to eliminate duplicates Z: 13 16.256 1.822 0.516 0.875 1.000 0.667 CA 1.235 13 residues pruned to eliminate duplicates Z: 12 20.852 1.894 0.756 0.882 1.000 0.636 CB 1.368 12 residues pruned to eliminate duplicates Z: 9 6.842 1.929 0.584 0.292 0.875 0.375 CB 1.143 5 residues pruned to eliminate duplicates Z: 10 17.638 2.196 0.262 0.902 1.000 1.000 CB 1.513 10 residues pruned to eliminate duplicates Z: 13 16.044 1.820 0.424 0.921 1.000 1.000 CA 1.259 13 residues pruned to eliminate duplicates Z: 35 19.954 1.993 0.717 0.457 0.824 0.471 CB 1.268 35 residues pruned to eliminate duplicates Z: 7 11.747 1.844 0.698 0.749 1.000 0.833 CB 1.226 Z: 14 13.254 1.884 0.644 0.462 0.846 0.538 CA 1.458 14 residues pruned to eliminate duplicates Z: 8 12.781 2.019 0.833 0.641 0.857 0.857 CB 1.335 8 residues pruned to eliminate duplicates Z: 26 20.166 2.048 0.765 0.473 0.840 0.560 CB 1.365 26 residues pruned to eliminate duplicates Z: 14 17.739 1.760 0.648 0.890 1.000 0.692 CB 1.220 14 residues pruned to eliminate duplicates Z: 9 4.050 1.552 -0.024 0.505 1.000 0.625 CB 0.940 Z: 6 7.233 1.776 0.601 0.758 0.800 0.600 CB 1.130 6 residues pruned to eliminate duplicates Z: 10 7.964 1.800 0.240 0.521 0.889 0.667 CB 1.310 10 residues pruned to eliminate duplicates Z: 6 5.734 1.742 0.627 0.400 0.800 0.200 C 1.256 Z: 12 18.355 1.939 0.585 0.897 1.000 0.818 CB 1.290 12 residues pruned to eliminate duplicates Z: 30 48.568 2.413 0.889 0.672 0.966 0.517 CB 1.748 30 residues pruned to eliminate duplicates Z: 26 21.805 2.080 0.775 0.414 0.840 0.640 CB 1.539 26 residues pruned to eliminate duplicates Z: 79 54.134 2.265 0.744 0.558 0.936 0.641 CB 1.568 95 residues pruned to eliminate duplicates Z: 13 13.295 1.864 0.398 0.822 0.917 0.833 CB 1.216 12 residues pruned to eliminate duplicates Z: 8 8.191 1.844 0.499 0.681 0.714 0.571 N 1.328 8 residues pruned to eliminate duplicates Z: 37 21.504 1.973 0.625 0.453 0.889 0.500 CB 1.320 37 residues pruned to eliminate duplicates Z: 10 5.255 1.661 0.721 0.490 0.889 0.556 CB 0.697 Z: 9 7.867 1.974 0.358 0.307 0.875 0.625 CB 1.471 5 residues pruned to eliminate duplicates Z: 6 4.642 1.596 0.303 0.361 1.000 0.600 CB 1.160 6 residues pruned to eliminate duplicates Z: 34 19.551 2.015 0.732 0.412 0.818 0.455 CB 1.307 41 residues pruned to eliminate duplicates Z: 12 15.115 1.891 0.529 0.905 0.909 0.545 CB 1.233 12 residues pruned to eliminate duplicates Z: 13 16.334 1.843 0.479 0.916 1.000 0.833 CA 1.222 13 residues pruned to eliminate duplicates Z: 8 19.181 2.118 1.130 0.702 0.857 0.714 CB 1.559 8 residues pruned to eliminate duplicates Z: 16 11.645 2.059 0.556 0.389 0.800 0.533 CB 1.319 16 residues pruned to eliminate duplicates Z: 47 45.168 2.301 0.595 0.670 0.957 0.674 CB 1.622 47 residues pruned to eliminate duplicates Z: 12 19.366 1.928 0.691 0.933 1.000 1.000 CB 1.250 12 residues pruned to eliminate duplicates Z: 11 19.389 2.051 0.360 0.926 1.000 0.900 CB 1.541 11 residues pruned to eliminate duplicates Z: 9 24.173 2.370 0.481 0.920 1.000 0.875 CB 1.714 9 residues pruned to eliminate duplicates Z: 36 23.280 2.000 0.815 0.474 0.800 0.600 CB 1.391 36 residues pruned to eliminate duplicates Z: 13 15.692 1.840 0.346 0.917 1.000 1.000 CA 1.290 13 residues pruned to eliminate duplicates Z: 9 6.213 1.613 0.309 0.638 0.750 0.375 CA 1.218 Z: 22 26.926 2.216 0.759 0.481 0.952 0.714 CB 1.613 22 residues pruned to eliminate duplicates Z: 36 20.576 2.031 0.732 0.444 0.771 0.486 CB 1.357 36 residues pruned to eliminate duplicates Z: 13 15.925 1.909 0.650 0.804 0.917 0.750 CB 1.222 13 residues pruned to eliminate duplicates Z: 12 11.604 1.847 0.439 0.540 1.000 0.636 CB 1.265 12 residues pruned to eliminate duplicates Z: 23 23.225 2.147 0.605 0.432 0.955 0.682 CB 1.614 23 residues pruned to eliminate duplicates Z: 13 15.563 1.803 0.482 0.879 1.000 0.667 CB 1.219 13 residues pruned to eliminate duplicates Z: 60 48.686 2.312 0.733 0.595 0.898 0.610 CB 1.609 60 residues pruned to eliminate duplicates Z: 7 8.751 2.101 0.468 0.676 0.667 0.333 CB 1.477 7 residues pruned to eliminate duplicates 6 1.851 1.392 -0.010 0.245 1.000 0.400 CB 0.806 ? Z: 11 19.081 1.982 0.939 0.682 1.000 0.600 CA 1.328 11 residues pruned to eliminate duplicates Z: 12 18.012 1.936 0.883 0.859 0.909 0.727 CB 1.206 12 residues pruned to eliminate duplicates Z: 8 10.592 2.010 0.446 0.698 0.857 0.429 CB 1.342 8 residues pruned to eliminate duplicates Z: 13 20.195 1.852 0.845 0.865 1.000 0.750 CA 1.249 13 residues pruned to eliminate duplicates Z: 17 19.940 2.083 0.598 0.537 0.938 0.375 CB 1.541 8 residues pruned to eliminate duplicates Z: 10 10.721 1.865 0.361 0.500 1.000 0.556 CB 1.408 10 residues pruned to eliminate duplicates Z: 26 36.677 2.369 0.642 0.598 0.960 0.560 CB 1.789 26 residues pruned to eliminate duplicates Z: 8 10.829 2.062 0.198 0.789 1.000 0.571 CB 1.286 8 residues pruned to eliminate duplicates Z: 7 5.138 1.585 0.134 0.564 0.833 0.500 CA 1.316 7 residues pruned to eliminate duplicates Z: 12 2.636 1.732 0.470 0.113 0.636 0.455 CB 0.800 12 residues pruned to eliminate duplicates Z: 15 20.203 2.234 0.592 0.534 0.929 0.786 CB 1.580 14 residues pruned to eliminate duplicates Z: 18 34.075 2.324 0.832 0.615 1.000 0.588 CB 1.741 18 residues pruned to eliminate duplicates Z: 26 30.682 2.201 0.793 0.452 0.960 0.720 CB 1.701 26 residues pruned to eliminate duplicates Z: 8 9.369 2.006 0.138 0.752 1.000 0.429 CB 1.239 8 residues pruned to eliminate duplicates Z: 26 24.021 2.213 0.777 0.357 0.880 0.640 CB 1.620 26 residues pruned to eliminate duplicates Z: 13 12.234 1.844 0.524 0.382 1.000 0.750 CA 1.425 13 residues pruned to eliminate duplicates Z: 12 16.534 1.895 0.561 0.903 1.000 0.909 CB 1.202 12 residues pruned to eliminate duplicates Z: 22 13.855 1.857 0.442 0.498 0.905 0.476 CB 1.251 22 residues pruned to eliminate duplicates Z: 10 7.056 1.814 0.335 0.539 0.889 0.667 CB 1.051 9 residues pruned to eliminate duplicates Z: 29 23.545 2.135 0.578 0.367 0.929 0.571 CB 1.640 29 residues pruned to eliminate duplicates Z: 52 43.943 2.254 0.639 0.634 0.941 0.588 CB 1.561 52 residues pruned to eliminate duplicates Z: 6 3.241 1.702 -0.143 0.701 0.800 0.400 CA 1.034 6 residues pruned to eliminate duplicates Z: 41 22.574 1.952 0.620 0.425 0.850 0.500 CB 1.435 41 residues pruned to eliminate duplicates Z: 6 2.420 1.461 0.321 0.736 0.800 0.400 CB 0.567 6 residues pruned to eliminate duplicates Z: 23 19.866 2.036 0.599 0.648 0.818 0.682 CB 1.385 23 residues pruned to eliminate duplicates Z: 13 25.974 2.338 1.039 0.509 0.917 0.583 CB 1.700 14 residues pruned to eliminate duplicates Z: 26 16.159 1.853 0.574 0.533 0.880 0.680 CB 1.219 29 residues pruned to eliminate duplicates Z: 11 10.649 1.780 0.969 0.497 0.700 0.500 CA 1.377 11 residues pruned to eliminate duplicates Z: 27 26.441 2.173 0.660 0.450 0.923 0.577 CB 1.639 27 residues pruned to eliminate duplicates Z: 13 14.491 1.831 0.336 0.858 1.000 0.667 CA 1.259 13 residues pruned to eliminate duplicates 6 1.027 1.014 -0.113 0.447 0.800 0.600 CB 0.674 ? Z: 11 5.487 1.732 0.365 0.270 0.900 0.100 CB 1.058 11 residues pruned to eliminate duplicates Z: 8 8.433 1.990 0.776 0.283 0.857 0.714 CB 1.343 8 residues pruned to eliminate duplicates Z: 16 7.451 1.677 0.422 0.354 0.867 0.467 CB 1.089 16 residues pruned to eliminate duplicates Z: 12 15.216 1.795 0.614 0.851 1.000 0.727 CB 1.172 12 residues pruned to eliminate duplicates Z: 34 17.063 1.930 0.582 0.389 0.818 0.424 CB 1.337 34 residues pruned to eliminate duplicates Z: 12 7.092 1.679 -0.043 0.502 1.000 0.545 C 1.328 Z: 8 9.999 2.014 0.092 0.719 1.000 0.143 CB 1.409 8 residues pruned to eliminate duplicates Z: 11 23.410 1.927 1.232 0.770 0.900 0.900 CA 1.506 10 residues pruned to eliminate duplicates Z: 23 16.362 1.995 0.701 0.445 0.818 0.591 CB 1.330 23 residues pruned to eliminate duplicates Z: 27 47.702 2.433 0.885 0.753 0.885 0.615 CB 1.840 30 residues pruned to eliminate duplicates Z: 23 20.735 2.036 0.609 0.493 0.909 0.636 CB 1.495 23 residues pruned to eliminate duplicates Z: 16 42.070 2.352 0.958 0.942 0.933 0.467 CA 1.753 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 78 46.879 2.256 0.646 0.544 0.883 0.532 CB 1.560 78 residues pruned to eliminate duplicates Z: 50 47.165 2.298 0.747 0.639 0.918 0.653 CB 1.605 50 residues pruned to eliminate duplicates Z: 52 46.014 2.275 0.714 0.623 0.941 0.529 CB 1.564 52 residues pruned to eliminate duplicates Z: 53 43.612 2.267 0.658 0.617 0.923 0.538 CB 1.561 53 residues pruned to eliminate duplicates Z: 52 43.019 2.253 0.675 0.613 0.902 0.569 CB 1.590 52 residues pruned to eliminate duplicates Z: 50 42.529 2.272 0.698 0.646 0.878 0.571 CB 1.566 50 residues pruned to eliminate duplicates Z: 54 41.510 2.225 0.678 0.596 0.887 0.509 CB 1.572 54 residues pruned to eliminate duplicates Z: 53 43.612 2.219 0.719 0.600 0.923 0.442 CB 1.561 53 residues pruned to eliminate duplicates Z: 77 52.357 2.292 0.715 0.543 0.921 0.592 CB 1.591 77 residues pruned to eliminate duplicates Z: 50 41.375 2.253 0.690 0.627 0.898 0.531 CB 1.534 50 residues pruned to eliminate duplicates Z: 53 47.743 2.271 0.812 0.611 0.923 0.577 CB 1.568 53 residues pruned to eliminate duplicates Z: 55 45.554 2.215 0.721 0.603 0.926 0.537 CB 1.592 55 residues pruned to eliminate duplicates Z: 50 46.232 2.292 0.753 0.655 0.898 0.510 CB 1.586 50 residues pruned to eliminate duplicates Z: 52 48.747 2.282 0.764 0.632 0.941 0.549 CB 1.591 52 residues pruned to eliminate duplicates Z: 52 44.969 2.267 0.748 0.624 0.902 0.451 CB 1.568 52 residues pruned to eliminate duplicates Z: 53 46.642 2.277 0.763 0.609 0.923 0.558 CB 1.574 53 residues pruned to eliminate duplicates Z: 48 45.659 2.286 0.700 0.656 0.936 0.553 CB 1.584 48 residues pruned to eliminate duplicates Z: 52 43.670 2.275 0.668 0.630 0.902 0.608 CB 1.582 52 residues pruned to eliminate duplicates Z: 51 44.276 2.260 0.687 0.636 0.920 0.540 CB 1.572 51 residues pruned to eliminate duplicates Z: 78 47.889 2.267 0.653 0.541 0.883 0.584 CB 1.584 78 residues pruned to eliminate duplicates Z: 57 40.976 2.184 0.755 0.592 0.875 0.554 CB 1.494 57 residues pruned to eliminate duplicates Z: 51 45.224 2.302 0.709 0.641 0.900 0.620 CB 1.583 51 residues pruned to eliminate duplicates Z: 77 50.068 2.260 0.645 0.549 0.921 0.711 CB 1.599 77 residues pruned to eliminate duplicates Z: 53 43.937 2.239 0.696 0.604 0.923 0.596 CB 1.575 53 residues pruned to eliminate duplicates Z: 51 43.688 2.264 0.656 0.638 0.920 0.540 CB 1.575 51 residues pruned to eliminate duplicates Z: 54 41.207 2.214 0.638 0.620 0.887 0.623 CB 1.571 54 residues pruned to eliminate duplicates Z: 53 45.511 2.250 0.720 0.607 0.923 0.635 CB 1.596 53 residues pruned to eliminate duplicates Z: 51 45.825 2.268 0.734 0.647 0.920 0.620 CB 1.562 51 residues pruned to eliminate duplicates Z: 28 26.684 2.219 0.427 0.669 0.963 0.630 CB 1.441 28 residues pruned to eliminate duplicates Z: 77 55.598 2.297 0.756 0.552 0.934 0.605 CB 1.608 74 residues pruned to eliminate duplicates Z: 7 11.599 2.111 0.405 0.710 1.000 0.500 CB 1.319 7 residues pruned to eliminate duplicates Z: 55 44.044 2.219 0.659 0.613 0.944 0.537 CB 1.549 55 residues pruned to eliminate duplicates Z: 55 43.176 2.197 0.716 0.594 0.907 0.519 CB 1.571 55 residues pruned to eliminate duplicates Z: 52 38.554 2.181 0.688 0.576 0.902 0.608 CB 1.511 52 residues pruned to eliminate duplicates Z: 75 51.545 2.291 0.682 0.565 0.905 0.635 CB 1.612 75 residues pruned to eliminate duplicates Z: 47 46.205 2.310 0.723 0.659 0.913 0.717 CB 1.618 47 residues pruned to eliminate duplicates Z: 52 44.573 2.286 0.720 0.622 0.902 0.588 CB 1.569 52 residues pruned to eliminate duplicates Z: 50 43.909 2.277 0.669 0.650 0.918 0.531 CB 1.563 50 residues pruned to eliminate duplicates Z: 80 48.103 2.217 0.657 0.526 0.911 0.582 CB 1.576 80 residues pruned to eliminate duplicates Z: 53 44.502 2.262 0.704 0.618 0.923 0.596 CB 1.550 53 residues pruned to eliminate duplicates Z: 31 22.337 1.999 0.531 0.522 0.900 0.533 CB 1.448 31 residues pruned to eliminate duplicates Z: 50 46.366 2.260 0.688 0.654 0.918 0.531 CB 1.638 50 residues pruned to eliminate duplicates Z: 53 47.532 2.257 0.665 0.630 0.962 0.635 CB 1.614 53 residues pruned to eliminate duplicates Z: 50 46.448 2.304 0.684 0.659 0.918 0.592 CB 1.607 50 residues pruned to eliminate duplicates Z: 78 52.154 2.286 0.697 0.561 0.909 0.610 CB 1.589 78 residues pruned to eliminate duplicates Z: 63 48.030 2.296 0.647 0.567 0.935 0.581 CB 1.617 63 residues pruned to eliminate duplicates Z: 52 45.432 2.290 0.684 0.641 0.922 0.588 CB 1.568 52 residues pruned to eliminate duplicates Z: 51 34.328 2.189 0.573 0.486 0.960 0.660 CB 1.489 51 residues pruned to eliminate duplicates Z: 27 24.457 2.238 0.622 0.392 0.885 0.654 CB 1.674 27 residues pruned to eliminate duplicates Z: 12 12.187 2.333 0.363 0.287 0.818 0.455 CB 1.795 12 residues pruned to eliminate duplicates Z: 25 27.472 2.311 0.731 0.422 0.917 0.708 CB 1.658 25 residues pruned to eliminate duplicates Z: 22 21.320 2.255 0.643 0.356 0.857 0.571 CB 1.710 22 residues pruned to eliminate duplicates Z: 29 23.553 2.162 0.647 0.346 0.857 0.571 CA 1.724 29 residues pruned to eliminate duplicates Z: 12 16.150 2.246 0.711 0.344 0.818 0.455 CB 1.836 12 residues pruned to eliminate duplicates Z: 27 23.177 2.193 0.615 0.404 0.846 0.615 CB 1.678 27 residues pruned to eliminate duplicates Z: 27 24.344 2.221 0.614 0.407 0.923 0.692 CB 1.591 27 residues pruned to eliminate duplicates Z: 29 23.445 2.191 0.564 0.344 0.929 0.643 CB 1.650 29 residues pruned to eliminate duplicates Z: 26 23.718 2.277 0.481 0.398 0.920 0.680 CB 1.703 26 residues pruned to eliminate duplicates Z: 27 21.888 2.202 0.563 0.379 0.923 0.500 CB 1.538 27 residues pruned to eliminate duplicates Z: 26 26.131 2.254 0.720 0.422 0.920 0.680 CB 1.590 26 residues pruned to eliminate duplicates Z: 18 20.887 2.225 0.688 0.391 0.941 0.647 CB 1.608 18 residues pruned to eliminate duplicates Z: 35 28.648 2.170 0.763 0.421 0.912 0.471 CB 1.528 35 residues pruned to eliminate duplicates Z: 26 27.334 2.252 0.737 0.422 0.960 0.600 CB 1.579 26 residues pruned to eliminate duplicates Z: 40 28.141 2.067 0.765 0.445 0.897 0.538 CB 1.456 40 residues pruned to eliminate duplicates Z: 27 23.810 2.205 0.617 0.434 0.846 0.692 CB 1.657 27 residues pruned to eliminate duplicates Z: 33 20.456 2.095 0.760 0.328 0.812 0.531 CB 1.457 33 residues pruned to eliminate duplicates Z: 28 23.212 2.154 0.622 0.363 0.926 0.667 CB 1.601 28 residues pruned to eliminate duplicates Z: 78 50.380 2.258 0.697 0.555 0.909 0.571 CB 1.563 78 residues pruned to eliminate duplicates Z: 77 53.516 2.219 0.766 0.565 0.921 0.566 CB 1.598 77 residues pruned to eliminate duplicates Z: 24 26.698 2.280 0.826 0.435 0.870 0.565 CB 1.645 24 residues pruned to eliminate duplicates Z: 24 19.422 1.963 0.727 0.431 0.783 0.522 CB 1.640 24 residues pruned to eliminate duplicates Z: 31 29.395 2.145 0.730 0.429 0.933 0.500 CB 1.668 31 residues pruned to eliminate duplicates Z: 34 29.497 2.151 0.721 0.440 0.909 0.576 CB 1.623 34 residues pruned to eliminate duplicates Z: 86 53.521 2.236 0.668 0.558 0.929 0.635 CB 1.582 86 residues pruned to eliminate duplicates Z: 11 9.245 1.753 0.459 0.551 1.000 0.600 CB 1.088 11 residues pruned to eliminate duplicates Z: 15 15.005 1.916 1.131 0.497 0.786 0.643 CB 1.254 15 residues pruned to eliminate duplicates Z: 11 14.404 1.877 1.196 0.550 0.800 0.600 CA 1.315 11 residues pruned to eliminate duplicates Z: 9 20.901 2.067 1.564 0.624 0.875 0.750 CA 1.418 9 residues pruned to eliminate duplicates Z: 39 27.379 2.078 0.769 0.469 0.842 0.605 CB 1.482 39 residues pruned to eliminate duplicates Z: 8 28.296 2.298 1.342 0.717 1.000 0.857 CA 1.633 8 residues pruned to eliminate duplicates Z: 9 16.319 1.952 0.826 0.727 1.000 0.750 CA 1.320 9 residues pruned to eliminate duplicates Z: 10 23.758 2.126 1.251 0.679 0.889 0.667 CB 1.579 10 residues pruned to eliminate duplicates Z: 10 22.396 2.074 1.113 0.722 0.889 0.778 CA 1.568 10 residues pruned to eliminate duplicates 6 1.347 1.510 0.088 0.100 0.600 0.200 C 1.018 ? Z: 44 32.299 2.085 0.789 0.503 0.884 0.535 CB 1.490 45 residues pruned to eliminate duplicates Z: 6 6.513 1.560 0.778 0.360 1.000 0.600 CA 1.221 6 residues pruned to eliminate duplicates Z: 31 22.741 2.078 0.773 0.454 0.833 0.567 CB 1.418 31 residues pruned to eliminate duplicates Z: 31 21.750 2.081 0.804 0.452 0.767 0.467 CB 1.449 31 residues pruned to eliminate duplicates Z: 36 24.765 2.037 0.756 0.462 0.857 0.514 CB 1.419 36 residues pruned to eliminate duplicates Z: 37 22.900 2.006 0.720 0.465 0.833 0.472 CB 1.376 37 residues pruned to eliminate duplicates Z: 36 24.091 2.029 0.768 0.464 0.857 0.486 CB 1.374 36 residues pruned to eliminate duplicates Z: 37 19.029 2.005 0.551 0.440 0.778 0.528 CB 1.394 37 residues pruned to eliminate duplicates Z: 33 23.778 2.072 0.695 0.435 0.875 0.406 CB 1.463 33 residues pruned to eliminate duplicates Z: 35 22.934 2.063 0.765 0.455 0.794 0.441 CB 1.425 35 residues pruned to eliminate duplicates Z: 32 20.140 2.052 0.659 0.409 0.839 0.419 CB 1.393 32 residues pruned to eliminate duplicates Z: 36 20.896 2.002 0.640 0.406 0.857 0.486 CB 1.385 35 residues pruned to eliminate duplicates Z: 8 7.923 1.784 0.297 0.531 1.000 0.429 CA 1.256 8 residues pruned to eliminate duplicates Z: 30 16.726 1.900 0.658 0.403 0.793 0.483 CB 1.376 30 residues pruned to eliminate duplicates Z: 32 28.158 2.106 0.836 0.494 0.871 0.581 CB 1.511 36 residues pruned to eliminate duplicates Z: 6 3.243 1.658 -0.030 0.351 0.800 0.200 CA 1.324 6 residues pruned to eliminate duplicates Z: 23 16.741 2.024 0.767 0.425 0.818 0.500 CB 1.318 23 residues pruned to eliminate duplicates Z: 24 19.107 2.008 0.679 0.473 0.870 0.435 CB 1.397 21 residues pruned to eliminate duplicates Z: 6 6.687 1.511 0.886 0.422 1.000 0.400 CB 1.138 6 residues pruned to eliminate duplicates Z: 25 16.011 1.956 0.767 0.426 0.792 0.542 CB 1.290 25 residues pruned to eliminate duplicates Z: 29 10.491 1.850 0.529 0.365 0.714 0.429 CB 1.134 29 residues pruned to eliminate duplicates Z: 26 14.298 1.930 0.575 0.407 0.840 0.560 CB 1.235 26 residues pruned to eliminate duplicates Z: 17 8.912 2.008 0.830 0.323 0.688 0.312 CB 1.071 17 residues pruned to eliminate duplicates Z: 22 11.648 1.904 0.618 0.352 0.810 0.429 CB 1.196 22 residues pruned to eliminate duplicates Z: 36 20.997 2.019 0.566 0.457 0.857 0.543 CB 1.369 36 residues pruned to eliminate duplicates Z: 21 15.931 2.068 0.672 0.367 0.900 0.450 CB 1.320 21 residues pruned to eliminate duplicates Z: 23 17.588 2.008 0.752 0.423 0.864 0.636 CB 1.337 23 residues pruned to eliminate duplicates Z: 14 11.403 2.003 0.831 0.357 0.846 0.462 CB 1.189 14 residues pruned to eliminate duplicates Z: 36 23.553 1.977 0.868 0.475 0.829 0.600 CB 1.335 36 residues pruned to eliminate duplicates Z: 10 9.653 1.670 0.781 0.591 0.778 0.667 CB 1.275 10 residues pruned to eliminate duplicates Z: 23 18.295 2.039 0.703 0.436 0.909 0.591 CB 1.320 23 residues pruned to eliminate duplicates Z: 24 14.942 1.952 0.647 0.397 0.826 0.522 CB 1.308 24 residues pruned to eliminate duplicates Z: 18 15.222 1.969 0.519 0.428 0.882 0.529 CB 1.507 18 residues pruned to eliminate duplicates Z: 39 22.260 1.993 0.651 0.535 0.789 0.368 CB 1.343 39 residues pruned to eliminate duplicates Z: 17 19.936 2.072 0.614 0.482 1.000 0.500 CB 1.518 18 residues pruned to eliminate duplicates Z: 8 7.710 1.766 0.536 0.570 0.857 0.429 CA 1.172 7 residues pruned to eliminate duplicates Z: 9 10.302 1.843 0.420 0.545 1.000 0.625 CB 1.332 9 residues pruned to eliminate duplicates Z: 17 17.987 2.088 0.459 0.461 1.000 0.562 CB 1.536 17 residues pruned to eliminate duplicates Z: 18 18.292 1.975 0.495 0.529 1.000 0.529 CB 1.461 18 residues pruned to eliminate duplicates Z: 20 16.243 1.898 0.425 0.485 0.947 0.421 CB 1.477 20 residues pruned to eliminate duplicates Z: 10 16.449 2.144 0.706 0.564 0.889 0.778 CB 1.586 10 residues pruned to eliminate duplicates Z: 40 28.260 2.015 0.619 0.540 0.949 0.538 CB 1.405 39 residues pruned to eliminate duplicates Z: 9 15.670 2.043 0.794 0.616 0.875 0.500 CA 1.547 9 residues pruned to eliminate duplicates Z: 38 27.071 2.044 0.665 0.571 0.865 0.514 CB 1.413 38 residues pruned to eliminate duplicates Z: 39 30.119 1.997 0.765 0.606 0.921 0.579 CB 1.361 40 residues pruned to eliminate duplicates Z: 8 10.943 1.719 0.804 0.557 1.000 0.571 CB 1.261 8 residues pruned to eliminate duplicates Z: 23 23.743 2.111 0.662 0.630 0.909 0.682 CB 1.405 23 residues pruned to eliminate duplicates Z: 38 28.921 2.034 0.719 0.572 0.919 0.514 CB 1.381 38 residues pruned to eliminate duplicates Z: 38 29.988 2.049 0.723 0.572 0.946 0.622 CB 1.377 38 residues pruned to eliminate duplicates Z: 16 22.577 2.055 0.849 0.656 0.933 0.467 CB 1.421 17 residues pruned to eliminate duplicates Z: 15 20.961 2.069 0.751 0.674 0.929 0.571 CB 1.419 15 residues pruned to eliminate duplicates Z: 11 16.626 1.978 0.594 0.802 1.000 0.700 CB 1.281 10 residues pruned to eliminate duplicates Z: 12 19.463 2.045 0.714 0.852 1.000 0.909 CB 1.239 12 residues pruned to eliminate duplicates Z: 11 17.743 2.131 0.519 0.828 1.000 0.800 CB 1.305 11 residues pruned to eliminate duplicates Z: 24 24.226 2.038 0.714 0.643 0.913 0.739 CB 1.385 25 residues pruned to eliminate duplicates Z: 13 19.067 1.918 0.789 0.855 1.000 0.750 CB 1.185 13 residues pruned to eliminate duplicates Z: 10 19.331 2.153 0.695 0.863 1.000 0.778 CB 1.296 10 residues pruned to eliminate duplicates Z: 11 21.294 2.110 0.809 0.863 1.000 0.700 CB 1.295 11 residues pruned to eliminate duplicates Z: 12 17.869 1.973 0.848 0.825 0.909 0.818 CB 1.226 12 residues pruned to eliminate duplicates Z: 40 26.215 1.979 0.607 0.576 0.897 0.615 CB 1.366 40 residues pruned to eliminate duplicates 164 residues left after pruning, divided into chains as follows: A: 126 B: 38 CC for partial structure against native data = 39.64 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.433, Connect. = 0.759 for dens.mod. cycle 1 = 0.300, Contrast = 0.497, Connect. = 0.781 for dens.mod. cycle 2 = 0.300, Contrast = 0.595, Connect. = 0.808 for dens.mod. cycle 3 = 0.300, Contrast = 0.608, Connect. = 0.810 for dens.mod. cycle 4 = 0.300, Contrast = 0.623, Connect. = 0.812 for dens.mod. cycle 5 = 0.300, Contrast = 0.631, Connect. = 0.813 for dens.mod. cycle 6 = 0.300, Contrast = 0.640, Connect. = 0.815 for dens.mod. cycle 7 = 0.300, Contrast = 0.646, Connect. = 0.815 for dens.mod. cycle 8 = 0.300, Contrast = 0.651, Connect. = 0.816 for dens.mod. cycle 9 = 0.300, Contrast = 0.655, Connect. = 0.817 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 996 peaks > 0.5 sigma used to seed fragment search Space for about 209 unique residues taking solvent into account 206 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 44.490 2.421 0.829 0.934 1.000 0.643 CB 1.872 B: 16 43.316 2.414 0.783 0.939 1.000 0.867 CA 1.805 15 residues pruned to eliminate duplicates C: 10 16.273 2.174 0.234 0.920 1.000 0.889 CB 1.424 D: 15 40.850 2.420 0.712 0.941 1.000 0.857 CA 1.829 16 residues pruned to eliminate duplicates E: 15 56.714 2.566 1.162 0.935 0.929 0.786 CA 2.051 15 residues pruned to eliminate duplicates F: 16 40.516 2.402 0.672 0.927 1.000 0.933 CB 1.825 16 residues pruned to eliminate duplicates G: 17 42.777 2.349 1.014 0.923 0.938 0.562 CB 1.694 17 residues pruned to eliminate duplicates H: 10 19.798 1.969 1.346 0.650 0.889 0.778 CA 1.398 I: 12 19.146 2.171 0.733 0.587 0.909 0.818 CB 1.553 J: 16 46.906 2.451 0.826 0.940 1.000 0.933 CA 1.879 16 residues pruned to eliminate duplicates K: 11 17.905 1.924 1.286 0.595 0.800 0.600 CA 1.469 11 residues pruned to eliminate duplicates L: 17 38.124 2.338 0.774 0.903 0.938 0.875 CB 1.747 17 residues pruned to eliminate duplicates M: 26 23.856 2.197 0.626 0.432 0.920 0.680 CB 1.557 13 residues pruned to eliminate duplicates N: 16 41.194 2.425 0.722 0.915 1.000 0.867 CA 1.801 16 residues pruned to eliminate duplicates O: 10 21.113 2.178 0.351 0.920 1.000 1.000 CA 1.686 10 residues pruned to eliminate duplicates P: 16 40.330 2.415 0.823 0.846 0.933 0.733 CA 1.882 16 residues pruned to eliminate duplicates Q: 27 26.025 2.189 0.618 0.451 0.962 0.692 CB 1.576 25 residues pruned to eliminate duplicates R: 28 21.319 2.145 0.584 0.447 0.852 0.481 CB 1.498 28 residues pruned to eliminate duplicates S: 8 8.221 1.760 0.499 0.601 1.000 0.429 CA 1.070 T: 12 17.266 2.011 0.578 0.886 1.000 0.909 CB 1.184 U: 28 25.571 2.136 0.729 0.435 0.889 0.556 CB 1.603 29 residues pruned to eliminate duplicates V: 26 23.683 2.243 0.671 0.409 0.880 0.560 CB 1.580 26 residues pruned to eliminate duplicates W: 11 15.473 2.030 0.650 0.854 1.000 0.800 CB 1.079 11 residues pruned to eliminate duplicates X: 6 9.960 2.167 0.587 0.753 0.800 0.800 CB 1.291 Y: 17 42.466 2.387 1.047 0.931 0.875 0.625 CB 1.736 17 residues pruned to eliminate duplicates Z: 38 20.520 1.928 0.538 0.455 0.865 0.514 CB 1.377 Z: 10 19.963 2.178 0.412 0.907 1.000 0.889 CB 1.537 10 residues pruned to eliminate duplicates Z: 36 24.965 1.956 0.649 0.578 0.886 0.457 CB 1.370 20 residues pruned to eliminate duplicates Z: 14 16.282 1.852 0.515 0.807 1.000 0.923 CB 1.232 14 residues pruned to eliminate duplicates Z: 17 37.076 2.309 0.833 0.923 0.938 0.688 CB 1.642 17 residues pruned to eliminate duplicates Z: 28 17.030 2.132 0.475 0.318 0.852 0.370 CB 1.495 26 residues pruned to eliminate duplicates Z: 15 15.617 1.884 0.721 0.444 0.929 0.571 CB 1.470 15 residues pruned to eliminate duplicates Z: 26 25.262 2.225 0.747 0.426 0.880 0.600 CB 1.595 28 residues pruned to eliminate duplicates Z: 9 16.532 2.357 0.099 0.919 1.000 1.000 CB 1.590 9 residues pruned to eliminate duplicates Z: 24 21.714 2.003 0.661 0.588 0.913 0.565 CB 1.370 24 residues pruned to eliminate duplicates Z: 8 9.065 1.944 0.245 0.832 0.857 0.286 CB 1.240 6 residues pruned to eliminate duplicates Z: 8 19.415 2.322 0.503 0.899 1.000 0.571 CB 1.503 8 residues pruned to eliminate duplicates Z: 7 10.018 1.758 0.294 0.775 1.000 0.667 CA 1.410 7 residues pruned to eliminate duplicates Z: 26 26.982 2.257 0.802 0.403 0.960 0.560 CB 1.531 26 residues pruned to eliminate duplicates Z: 35 19.254 1.994 0.512 0.447 0.824 0.412 CB 1.404 38 residues pruned to eliminate duplicates Z: 24 22.846 1.968 0.635 0.619 0.957 0.478 CB 1.383 23 residues pruned to eliminate duplicates Z: 27 26.045 2.187 0.778 0.428 0.923 0.577 CB 1.534 27 residues pruned to eliminate duplicates Z: 16 19.351 2.020 0.850 0.439 0.933 0.600 CB 1.525 16 residues pruned to eliminate duplicates Z: 11 14.832 2.025 0.435 0.849 1.000 0.900 CB 1.196 11 residues pruned to eliminate duplicates Z: 6 12.203 1.935 0.658 0.741 1.000 0.600 CA 1.371 6 residues pruned to eliminate duplicates Z: 36 21.055 2.005 0.570 0.464 0.829 0.571 CB 1.416 35 residues pruned to eliminate duplicates Z: 14 9.633 1.714 0.517 0.472 0.923 0.538 CB 1.146 10 residues pruned to eliminate duplicates Z: 9 21.750 2.307 0.506 0.922 1.000 0.750 CB 1.556 9 residues pruned to eliminate duplicates Z: 6 6.150 1.672 0.109 0.772 1.000 0.600 CA 1.166 6 residues pruned to eliminate duplicates Z: 8 25.135 2.254 1.092 0.746 1.000 0.857 CA 1.617 8 residues pruned to eliminate duplicates Z: 27 24.059 2.162 0.681 0.369 0.962 0.538 CB 1.553 27 residues pruned to eliminate duplicates Z: 10 18.684 2.152 0.509 0.909 1.000 0.889 CB 1.360 10 residues pruned to eliminate duplicates Z: 8 12.669 1.748 0.714 0.674 1.000 0.714 CB 1.361 8 residues pruned to eliminate duplicates Z: 7 5.881 1.408 0.482 0.676 1.000 0.833 CB 0.978 7 residues pruned to eliminate duplicates Z: 13 20.565 1.867 0.711 0.861 1.000 0.833 CA 1.366 Z: 18 16.844 1.937 0.629 0.516 0.941 0.588 CB 1.355 17 residues pruned to eliminate duplicates Z: 7 5.366 2.009 -0.113 0.756 0.833 0.333 CB 1.174 7 residues pruned to eliminate duplicates Z: 6 5.508 1.995 0.216 0.636 1.000 0.800 CB 0.894 Z: 9 21.940 2.053 1.109 0.769 0.875 0.875 CA 1.614 9 residues pruned to eliminate duplicates Z: 73 48.521 2.235 0.653 0.569 0.917 0.583 CB 1.580 72 residues pruned to eliminate duplicates Z: 34 37.765 2.277 0.602 0.668 0.939 0.545 CB 1.643 34 residues pruned to eliminate duplicates Z: 26 23.311 2.201 0.634 0.448 0.920 0.560 CB 1.487 26 residues pruned to eliminate duplicates Z: 17 41.009 2.307 0.962 0.907 0.938 0.500 CA 1.718 17 residues pruned to eliminate duplicates Z: 13 20.386 1.855 0.695 0.921 1.000 0.917 CB 1.317 13 residues pruned to eliminate duplicates Z: 7 3.534 2.055 -0.071 0.762 0.667 0.500 CB 0.898 7 residues pruned to eliminate duplicates Z: 26 24.842 2.227 0.656 0.416 0.920 0.600 CB 1.599 26 residues pruned to eliminate duplicates Z: 30 22.519 2.017 0.652 0.500 0.897 0.586 CB 1.399 30 residues pruned to eliminate duplicates Z: 55 45.958 2.208 0.796 0.611 0.907 0.611 CB 1.563 55 residues pruned to eliminate duplicates Z: 13 19.904 1.869 0.564 0.926 1.000 0.750 CB 1.378 13 residues pruned to eliminate duplicates Z: 6 4.496 1.613 0.181 0.448 0.800 0.200 C 1.392 6 residues pruned to eliminate duplicates Z: 8 15.128 1.950 0.635 0.771 1.000 0.714 CB 1.411 8 residues pruned to eliminate duplicates Z: 10 10.023 1.959 0.755 0.424 0.889 0.667 CB 1.183 10 residues pruned to eliminate duplicates Z: 13 18.410 1.850 0.561 0.940 1.000 0.750 CB 1.278 13 residues pruned to eliminate duplicates Z: 12 9.082 1.617 0.604 0.586 0.818 0.818 CB 1.188 11 residues pruned to eliminate duplicates Z: 13 18.732 1.836 0.641 0.896 1.000 0.833 CA 1.286 13 residues pruned to eliminate duplicates Z: 12 19.946 1.993 0.819 0.871 1.000 0.818 CB 1.211 13 residues pruned to eliminate duplicates Z: 10 7.205 1.557 0.671 0.700 0.889 0.556 CB 0.866 10 residues pruned to eliminate duplicates Z: 13 17.522 1.836 0.507 0.888 1.000 0.833 CA 1.318 13 residues pruned to eliminate duplicates Z: 7 5.906 1.729 0.155 0.549 0.833 0.667 N 1.382 Z: 35 25.349 2.009 0.802 0.485 0.882 0.529 CB 1.381 37 residues pruned to eliminate duplicates Z: 33 39.798 2.370 0.660 0.654 0.906 0.625 CB 1.710 33 residues pruned to eliminate duplicates Z: 9 2.438 1.539 -0.103 0.514 0.875 0.500 CB 0.704 6 residues pruned to eliminate duplicates Z: 11 9.286 1.984 0.274 0.445 0.900 0.600 CB 1.365 11 residues pruned to eliminate duplicates Z: 55 37.533 2.138 0.656 0.606 0.907 0.444 CB 1.437 55 residues pruned to eliminate duplicates Z: 14 15.602 1.745 0.466 0.842 1.000 0.769 CB 1.260 14 residues pruned to eliminate duplicates Z: 22 16.784 2.073 0.742 0.405 0.810 0.524 CB 1.385 22 residues pruned to eliminate duplicates 6 0.850 1.608 0.663 0.388 0.400 0.200 CB 0.400 ? Z: 13 18.373 1.830 0.521 0.907 1.000 1.000 CB 1.354 13 residues pruned to eliminate duplicates Z: 18 14.992 2.158 0.561 0.301 0.882 0.529 CB 1.526 18 residues pruned to eliminate duplicates Z: 12 18.163 1.890 0.475 0.907 1.000 1.000 CB 1.397 12 residues pruned to eliminate duplicates Z: 22 21.407 2.021 0.666 0.437 0.905 0.333 CA 1.637 22 residues pruned to eliminate duplicates Z: 17 16.072 2.064 0.672 0.420 0.938 0.562 CB 1.350 17 residues pruned to eliminate duplicates Z: 20 23.190 2.124 0.889 0.513 0.895 0.368 CB 1.463 20 residues pruned to eliminate duplicates Z: 11 17.421 2.041 0.257 0.908 1.000 1.000 CA 1.525 11 residues pruned to eliminate duplicates Z: 10 16.997 1.745 1.141 0.770 0.889 0.778 CA 1.344 10 residues pruned to eliminate duplicates Z: 12 19.841 1.983 0.627 0.906 1.000 0.727 CB 1.319 12 residues pruned to eliminate duplicates Z: 13 16.979 1.851 0.531 0.860 1.000 0.833 CB 1.271 13 residues pruned to eliminate duplicates Z: 54 42.410 2.246 0.686 0.603 0.906 0.623 CB 1.540 54 residues pruned to eliminate duplicates Z: 24 22.231 2.059 0.662 0.461 0.957 0.652 CB 1.473 23 residues pruned to eliminate duplicates Z: 9 19.520 2.124 0.514 0.906 1.000 1.000 CB 1.525 9 residues pruned to eliminate duplicates Z: 22 25.554 1.986 0.786 0.717 0.905 0.571 CB 1.427 22 residues pruned to eliminate duplicates Z: 11 7.879 1.813 0.351 0.281 0.900 0.600 CB 1.447 Z: 13 22.258 1.845 0.812 0.903 1.000 0.667 CA 1.369 13 residues pruned to eliminate duplicates Z: 46 44.981 2.267 0.570 0.709 0.978 0.600 CB 1.594 46 residues pruned to eliminate duplicates Z: 27 21.708 2.175 0.763 0.376 0.808 0.462 CB 1.568 27 residues pruned to eliminate duplicates Z: 17 18.912 1.998 0.739 0.513 0.938 0.625 CB 1.433 28 residues pruned to eliminate duplicates Z: 9 12.821 1.855 0.496 0.667 1.000 0.500 CA 1.399 9 residues pruned to eliminate duplicates Z: 7 6.973 2.098 0.071 0.704 0.833 0.500 CB 1.263 7 residues pruned to eliminate duplicates Z: 7 2.026 1.457 0.539 0.438 0.667 0.500 CB 0.590 7 residues pruned to eliminate duplicates Z: 23 20.079 2.118 0.546 0.433 0.909 0.591 CB 1.541 23 residues pruned to eliminate duplicates Z: 11 10.455 2.163 0.489 0.338 0.800 0.600 CB 1.532 11 residues pruned to eliminate duplicates Z: 9 5.627 1.982 0.316 0.181 0.875 0.500 CB 1.280 4 residues pruned to eliminate duplicates Z: 18 31.243 2.315 0.812 0.625 0.941 0.588 CB 1.706 18 residues pruned to eliminate duplicates Z: 8 8.931 1.895 0.358 0.569 1.000 0.571 CB 1.227 8 residues pruned to eliminate duplicates Z: 12 13.512 1.725 0.522 0.906 1.000 0.909 CA 1.104 12 residues pruned to eliminate duplicates Z: 17 18.801 1.943 0.604 0.563 0.938 0.688 CA 1.514 17 residues pruned to eliminate duplicates Z: 12 17.117 2.008 0.517 0.841 1.000 0.727 CB 1.264 12 residues pruned to eliminate duplicates Z: 13 25.099 2.424 0.761 0.530 0.917 0.667 CB 1.797 14 residues pruned to eliminate duplicates Z: 19 18.658 1.840 0.699 0.487 1.000 0.500 CB 1.426 19 residues pruned to eliminate duplicates Z: 35 23.414 2.037 0.677 0.463 0.853 0.500 CB 1.430 35 residues pruned to eliminate duplicates Z: 79 46.912 2.196 0.672 0.551 0.910 0.551 CB 1.512 79 residues pruned to eliminate duplicates Z: 11 17.494 2.014 0.976 0.873 0.900 0.700 CB 1.125 11 residues pruned to eliminate duplicates Z: 6 3.054 1.369 0.292 0.460 0.800 0.800 CB 1.005 Z: 26 20.558 1.913 0.493 0.564 0.960 0.600 CB 1.410 26 residues pruned to eliminate duplicates Z: 8 7.706 1.378 0.429 0.789 1.000 0.429 CA 1.147 8 residues pruned to eliminate duplicates Z: 12 20.473 1.980 0.862 0.889 1.000 0.727 CB 1.206 12 residues pruned to eliminate duplicates Z: 10 14.939 1.935 0.923 0.753 0.889 0.889 CB 1.202 10 residues pruned to eliminate duplicates Z: 23 17.100 2.248 0.385 0.502 0.818 0.500 CB 1.428 23 residues pruned to eliminate duplicates Z: 21 5.956 1.754 0.447 0.212 0.650 0.300 CB 1.133 21 residues pruned to eliminate duplicates Z: 39 43.124 2.344 0.703 0.620 0.947 0.684 CB 1.651 39 residues pruned to eliminate duplicates Z: 28 32.425 2.205 0.636 0.588 0.963 0.519 CA 1.651 28 residues pruned to eliminate duplicates Z: 6 3.283 1.748 -0.249 0.650 1.000 0.600 CB 0.973 Z: 13 21.265 1.824 0.827 0.910 1.000 0.500 CB 1.306 13 residues pruned to eliminate duplicates Z: 11 14.321 1.877 0.648 0.479 1.000 0.600 CB 1.496 11 residues pruned to eliminate duplicates Z: 10 19.850 2.174 0.391 0.901 1.000 0.778 CB 1.561 10 residues pruned to eliminate duplicates Z: 15 10.469 1.795 0.491 0.406 0.929 0.500 CB 1.243 15 residues pruned to eliminate duplicates Z: 8 10.202 2.004 0.704 0.499 0.714 0.571 C 1.583 Z: 6 2.720 1.663 -0.359 0.459 1.000 0.200 O 1.190 3 residues pruned to eliminate duplicates Z: 16 12.470 1.967 0.890 0.390 0.733 0.400 CB 1.327 16 residues pruned to eliminate duplicates Z: 14 3.620 1.737 0.301 0.212 0.769 0.538 CB 0.811 13 residues pruned to eliminate duplicates Z: 8 11.356 1.904 0.417 0.599 1.000 0.571 CB 1.448 8 residues pruned to eliminate duplicates Z: 60 39.438 2.147 0.602 0.623 0.915 0.661 CB 1.452 60 residues pruned to eliminate duplicates Z: 48 46.092 2.298 0.654 0.681 0.936 0.660 CB 1.600 48 residues pruned to eliminate duplicates Z: 77 51.184 2.292 0.685 0.558 0.908 0.592 CB 1.582 78 residues pruned to eliminate duplicates Z: 7 4.628 1.879 0.069 0.440 1.000 0.333 CB 1.001 7 residues pruned to eliminate duplicates Z: 11 16.667 2.006 0.211 0.927 1.000 1.000 CB 1.520 11 residues pruned to eliminate duplicates Z: 18 9.568 1.732 0.693 0.266 0.765 0.588 CB 1.350 18 residues pruned to eliminate duplicates Z: 15 11.435 2.088 0.381 0.334 0.857 0.286 CB 1.482 15 residues pruned to eliminate duplicates Z: 13 15.572 2.090 0.648 0.468 0.917 0.667 CB 1.471 13 residues pruned to eliminate duplicates Z: 21 14.014 1.916 0.477 0.559 0.750 0.600 CB 1.394 21 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 48 44.100 2.312 0.636 0.658 0.936 0.638 CB 1.569 48 residues pruned to eliminate duplicates Z: 78 52.281 2.282 0.684 0.545 0.935 0.610 CB 1.587 77 residues pruned to eliminate duplicates Z: 17 49.131 2.499 0.938 0.814 1.000 0.688 CA 1.930 17 residues pruned to eliminate duplicates Z: 56 42.989 2.220 0.642 0.596 0.909 0.491 CB 1.596 56 residues pruned to eliminate duplicates Z: 52 43.892 2.181 0.715 0.588 0.961 0.529 CB 1.572 52 residues pruned to eliminate duplicates Z: 51 41.711 2.244 0.651 0.609 0.920 0.440 CB 1.560 51 residues pruned to eliminate duplicates Z: 54 43.483 2.238 0.703 0.610 0.925 0.528 CB 1.527 54 residues pruned to eliminate duplicates Z: 33 41.111 2.350 0.730 0.604 0.969 0.625 CB 1.672 33 residues pruned to eliminate duplicates Z: 48 48.345 2.323 0.722 0.661 0.936 0.723 CB 1.621 48 residues pruned to eliminate duplicates Z: 57 38.030 2.192 0.543 0.581 0.911 0.536 CB 1.526 57 residues pruned to eliminate duplicates Z: 54 46.114 2.256 0.702 0.608 0.925 0.472 CB 1.610 54 residues pruned to eliminate duplicates Z: 54 46.031 2.262 0.688 0.602 0.943 0.566 CB 1.594 54 residues pruned to eliminate duplicates Z: 45 45.699 2.277 0.855 0.667 0.886 0.477 CB 1.577 45 residues pruned to eliminate duplicates Z: 49 45.635 2.290 0.743 0.635 0.938 0.625 CB 1.551 49 residues pruned to eliminate duplicates Z: 78 49.691 2.283 0.736 0.529 0.896 0.532 CB 1.549 78 residues pruned to eliminate duplicates Z: 15 49.736 2.511 1.276 0.917 0.857 0.571 CA 1.915 20 residues pruned to eliminate duplicates Z: 15 57.915 2.554 1.128 0.923 1.000 0.571 CA 2.001 15 residues pruned to eliminate duplicates Z: 17 50.143 2.458 1.149 0.871 0.938 0.500 CB 1.846 17 residues pruned to eliminate duplicates Z: 46 50.007 2.275 0.802 0.706 0.956 0.556 CB 1.578 46 residues pruned to eliminate duplicates Z: 54 46.811 2.262 0.676 0.623 0.962 0.604 CB 1.570 54 residues pruned to eliminate duplicates Z: 78 50.854 2.250 0.755 0.555 0.896 0.597 CB 1.552 78 residues pruned to eliminate duplicates Z: 54 40.582 2.238 0.671 0.611 0.887 0.566 CB 1.514 54 residues pruned to eliminate duplicates Z: 55 43.372 2.213 0.679 0.608 0.926 0.574 CB 1.548 55 residues pruned to eliminate duplicates Z: 41 39.683 2.335 0.627 0.618 0.925 0.625 CB 1.597 41 residues pruned to eliminate duplicates Z: 53 44.104 2.273 0.691 0.614 0.923 0.519 CB 1.548 53 residues pruned to eliminate duplicates Z: 36 28.255 2.143 0.569 0.588 0.943 0.543 CB 1.385 36 residues pruned to eliminate duplicates Z: 54 39.575 2.225 0.624 0.607 0.906 0.472 CB 1.501 54 residues pruned to eliminate duplicates Z: 60 35.939 2.226 0.548 0.489 0.932 0.542 CB 1.473 60 residues pruned to eliminate duplicates Z: 78 52.303 2.273 0.711 0.522 0.948 0.610 CB 1.582 78 residues pruned to eliminate duplicates Z: 54 46.349 2.258 0.723 0.637 0.925 0.623 CB 1.558 54 residues pruned to eliminate duplicates Z: 52 45.224 2.293 0.632 0.637 0.941 0.588 CB 1.582 52 residues pruned to eliminate duplicates Z: 55 40.697 2.240 0.643 0.604 0.907 0.556 CB 1.503 55 residues pruned to eliminate duplicates Z: 52 46.904 2.289 0.691 0.637 0.941 0.647 CB 1.586 52 residues pruned to eliminate duplicates Z: 37 30.486 2.136 0.624 0.593 0.944 0.667 CB 1.419 37 residues pruned to eliminate duplicates Z: 51 46.259 2.272 0.704 0.646 0.920 0.600 CB 1.603 51 residues pruned to eliminate duplicates Z: 31 17.966 1.968 0.623 0.469 0.833 0.533 CB 1.272 31 residues pruned to eliminate duplicates Z: 54 43.326 2.236 0.691 0.606 0.906 0.585 CB 1.571 54 residues pruned to eliminate duplicates Z: 52 42.996 2.276 0.694 0.623 0.902 0.588 CB 1.542 52 residues pruned to eliminate duplicates Z: 51 48.685 2.295 0.758 0.649 0.940 0.540 CB 1.580 51 residues pruned to eliminate duplicates Z: 49 46.053 2.308 0.678 0.664 0.917 0.521 CB 1.609 49 residues pruned to eliminate duplicates Z: 53 46.761 2.287 0.684 0.622 0.942 0.673 CB 1.592 53 residues pruned to eliminate duplicates Z: 55 38.298 2.250 0.616 0.595 0.870 0.574 CB 1.503 55 residues pruned to eliminate duplicates Z: 36 26.835 2.152 0.632 0.576 0.857 0.514 CB 1.401 36 residues pruned to eliminate duplicates Z: 58 26.298 2.003 0.585 0.478 0.860 0.491 CB 1.305 58 residues pruned to eliminate duplicates Z: 52 44.990 2.295 0.640 0.643 0.922 0.686 CB 1.589 52 residues pruned to eliminate duplicates Z: 52 40.620 2.276 0.609 0.627 0.882 0.608 CB 1.561 52 residues pruned to eliminate duplicates Z: 78 49.505 2.293 0.631 0.523 0.935 0.532 CB 1.577 78 residues pruned to eliminate duplicates Z: 79 47.773 2.255 0.629 0.530 0.923 0.590 CB 1.550 79 residues pruned to eliminate duplicates Z: 53 45.081 2.274 0.644 0.628 0.942 0.673 CB 1.574 53 residues pruned to eliminate duplicates Z: 55 40.348 2.200 0.612 0.612 0.889 0.574 CB 1.566 55 residues pruned to eliminate duplicates Z: 78 51.851 2.274 0.688 0.552 0.935 0.610 CB 1.565 78 residues pruned to eliminate duplicates Z: 46 31.293 2.202 0.469 0.534 0.933 0.600 CB 1.494 46 residues pruned to eliminate duplicates Z: 27 27.900 2.206 0.692 0.429 0.962 0.654 CB 1.641 27 residues pruned to eliminate duplicates Z: 39 25.504 2.092 0.572 0.393 0.895 0.421 CB 1.574 39 residues pruned to eliminate duplicates Z: 30 24.322 2.156 0.685 0.391 0.897 0.586 CB 1.557 30 residues pruned to eliminate duplicates Z: 26 24.307 2.262 0.610 0.373 0.920 0.520 CB 1.662 26 residues pruned to eliminate duplicates Z: 27 20.581 2.187 0.541 0.361 0.885 0.577 CB 1.572 27 residues pruned to eliminate duplicates Z: 13 9.770 2.122 0.348 0.302 0.750 0.583 CB 1.640 13 residues pruned to eliminate duplicates Z: 27 24.554 2.197 0.620 0.421 0.923 0.731 CB 1.591 27 residues pruned to eliminate duplicates Z: 77 50.849 2.248 0.734 0.561 0.921 0.605 CB 1.531 77 residues pruned to eliminate duplicates Z: 29 23.333 2.125 0.600 0.386 0.929 0.643 CB 1.577 29 residues pruned to eliminate duplicates Z: 28 21.215 2.161 0.542 0.370 0.889 0.593 CB 1.585 28 residues pruned to eliminate duplicates Z: 19 20.739 2.255 0.656 0.374 0.944 0.556 CB 1.586 20 residues pruned to eliminate duplicates Z: 7 7.194 1.939 0.522 0.440 1.000 0.667 CB 1.059 7 residues pruned to eliminate duplicates Z: 26 27.130 2.228 0.805 0.421 0.920 0.680 CB 1.592 26 residues pruned to eliminate duplicates Z: 27 27.003 2.215 0.747 0.400 0.962 0.731 CB 1.582 27 residues pruned to eliminate duplicates Z: 78 46.370 2.241 0.621 0.558 0.909 0.623 CB 1.513 78 residues pruned to eliminate duplicates Z: 26 23.699 2.210 0.666 0.338 0.960 0.480 CB 1.600 26 residues pruned to eliminate duplicates Z: 27 25.776 2.165 0.746 0.420 0.923 0.577 CB 1.574 27 residues pruned to eliminate duplicates Z: 86 48.996 2.238 0.574 0.541 0.918 0.624 CB 1.579 86 residues pruned to eliminate duplicates Z: 26 23.958 2.210 0.638 0.416 0.920 0.600 CB 1.571 26 residues pruned to eliminate duplicates Z: 33 22.547 1.997 0.854 0.396 0.781 0.469 CB 1.539 34 residues pruned to eliminate duplicates Z: 7 5.426 1.404 0.913 0.382 0.833 0.667 N 1.122 7 residues pruned to eliminate duplicates Z: 14 25.533 2.061 1.071 0.583 0.923 0.692 CA 1.660 14 residues pruned to eliminate duplicates Z: 16 17.354 1.924 1.001 0.471 0.867 0.533 CA 1.383 14 residues pruned to eliminate duplicates Z: 6 11.696 1.831 1.260 0.465 1.000 0.600 C 1.309 6 residues pruned to eliminate duplicates Z: 15 25.639 2.061 0.952 0.669 1.000 0.786 CB 1.457 15 residues pruned to eliminate duplicates Z: 8 25.230 2.292 1.118 0.716 1.000 0.857 CA 1.615 16 residues pruned to eliminate duplicates Z: 43 30.475 2.070 0.799 0.495 0.857 0.571 CB 1.481 45 residues pruned to eliminate duplicates Z: 6 4.717 1.477 0.484 0.289 1.000 0.600 CA 1.220 6 residues pruned to eliminate duplicates Z: 36 24.937 2.054 0.746 0.490 0.829 0.629 CB 1.432 35 residues pruned to eliminate duplicates Z: 8 8.543 1.720 1.055 0.398 0.857 0.429 CB 1.187 8 residues pruned to eliminate duplicates Z: 15 17.311 1.925 0.788 0.525 0.929 0.500 CB 1.413 15 residues pruned to eliminate duplicates Z: 36 23.144 2.022 0.757 0.468 0.800 0.600 CB 1.422 36 residues pruned to eliminate duplicates Z: 31 22.264 2.072 0.742 0.452 0.833 0.533 CB 1.420 31 residues pruned to eliminate duplicates Z: 35 22.474 2.043 0.655 0.463 0.853 0.559 CB 1.388 35 residues pruned to eliminate duplicates Z: 36 24.764 2.017 0.807 0.459 0.857 0.486 CB 1.397 36 residues pruned to eliminate duplicates Z: 6 6.879 1.774 0.312 0.448 1.000 0.800 C 1.394 6 residues pruned to eliminate duplicates Z: 22 16.422 2.105 0.621 0.425 0.810 0.571 CB 1.403 22 residues pruned to eliminate duplicates Z: 35 25.564 2.039 0.768 0.480 0.882 0.588 CB 1.406 35 residues pruned to eliminate duplicates Z: 20 17.178 2.055 0.775 0.403 0.842 0.368 CB 1.422 20 residues pruned to eliminate duplicates Z: 20 16.834 2.105 0.751 0.426 0.737 0.579 CB 1.535 20 residues pruned to eliminate duplicates Z: 24 18.200 2.003 0.770 0.424 0.870 0.565 CB 1.332 24 residues pruned to eliminate duplicates Z: 20 15.988 2.068 0.719 0.393 0.842 0.474 CB 1.373 20 residues pruned to eliminate duplicates Z: 24 15.345 1.988 0.702 0.397 0.783 0.565 CB 1.346 24 residues pruned to eliminate duplicates Z: 18 15.259 2.135 0.623 0.395 0.824 0.529 CB 1.449 18 residues pruned to eliminate duplicates Z: 35 24.595 2.056 0.686 0.477 0.882 0.647 CB 1.412 35 residues pruned to eliminate duplicates Z: 25 15.787 1.984 0.629 0.424 0.750 0.458 CB 1.438 25 residues pruned to eliminate duplicates Z: 24 15.381 2.025 0.651 0.409 0.783 0.652 CB 1.349 24 residues pruned to eliminate duplicates Z: 24 17.302 2.044 0.718 0.427 0.826 0.478 CB 1.342 24 residues pruned to eliminate duplicates Z: 20 15.589 2.056 0.605 0.395 0.895 0.579 CB 1.354 20 residues pruned to eliminate duplicates Z: 25 17.259 1.974 0.794 0.401 0.833 0.542 CB 1.325 25 residues pruned to eliminate duplicates Z: 15 11.759 2.143 0.760 0.329 0.786 0.357 CB 1.279 15 residues pruned to eliminate duplicates Z: 26 16.183 1.951 0.672 0.418 0.800 0.560 CB 1.352 26 residues pruned to eliminate duplicates Z: 28 17.578 1.962 0.571 0.440 0.852 0.519 CB 1.370 28 residues pruned to eliminate duplicates Z: 36 22.765 2.026 0.655 0.471 0.857 0.429 CB 1.380 36 residues pruned to eliminate duplicates Z: 24 18.170 2.060 0.583 0.463 0.870 0.478 CB 1.388 24 residues pruned to eliminate duplicates Z: 13 10.521 1.860 0.892 0.451 0.750 0.500 CB 1.209 13 residues pruned to eliminate duplicates Z: 19 16.047 1.931 0.442 0.516 0.944 0.444 CB 1.415 19 residues pruned to eliminate duplicates Z: 18 16.185 2.007 0.496 0.445 1.000 0.412 CB 1.384 18 residues pruned to eliminate duplicates Z: 19 15.653 1.948 0.519 0.527 0.889 0.444 CB 1.366 19 residues pruned to eliminate duplicates Z: 16 16.051 2.126 0.602 0.492 0.800 0.467 CB 1.532 16 residues pruned to eliminate duplicates Z: 17 20.863 2.052 0.661 0.491 1.000 0.500 CB 1.544 17 residues pruned to eliminate duplicates Z: 18 21.308 2.035 0.665 0.511 1.000 0.529 CB 1.510 18 residues pruned to eliminate duplicates Z: 8 12.883 2.064 0.624 0.646 1.000 0.571 CA 1.268 8 residues pruned to eliminate duplicates Z: 17 19.949 2.035 0.661 0.529 0.938 0.562 CA 1.530 17 residues pruned to eliminate duplicates Z: 30 18.095 2.022 0.661 0.456 0.759 0.517 CB 1.380 30 residues pruned to eliminate duplicates Z: 18 23.194 2.035 0.709 0.573 1.000 0.647 CB 1.506 18 residues pruned to eliminate duplicates Z: 17 21.487 2.075 0.704 0.528 0.938 0.562 CB 1.577 17 residues pruned to eliminate duplicates Z: 18 17.995 1.990 0.617 0.487 0.941 0.353 CB 1.459 18 residues pruned to eliminate duplicates Z: 22 22.335 2.142 0.884 0.497 0.810 0.714 CB 1.497 22 residues pruned to eliminate duplicates Z: 39 28.078 2.028 0.632 0.567 0.895 0.553 CB 1.441 38 residues pruned to eliminate duplicates Z: 8 8.646 1.685 0.629 0.569 0.857 0.429 CA 1.299 8 residues pruned to eliminate duplicates Z: 27 21.135 1.966 0.633 0.575 0.923 0.538 CB 1.301 27 residues pruned to eliminate duplicates Z: 25 23.891 1.988 0.696 0.621 0.958 0.625 CB 1.347 25 residues pruned to eliminate duplicates Z: 40 26.140 1.950 0.594 0.555 0.923 0.538 CB 1.383 40 residues pruned to eliminate duplicates Z: 38 30.993 2.050 0.738 0.596 0.946 0.595 CB 1.379 38 residues pruned to eliminate duplicates Z: 16 21.612 2.019 0.823 0.714 0.933 0.667 CB 1.338 16 residues pruned to eliminate duplicates Z: 12 18.922 1.998 0.833 0.792 1.000 0.545 CB 1.205 12 residues pruned to eliminate duplicates Z: 12 13.836 1.990 0.429 0.772 1.000 0.545 CB 1.154 12 residues pruned to eliminate duplicates Z: 39 31.303 2.035 0.731 0.581 0.947 0.632 CB 1.408 39 residues pruned to eliminate duplicates Z: 12 19.922 2.011 0.844 0.853 1.000 0.909 CB 1.197 12 residues pruned to eliminate duplicates Z: 23 26.037 2.089 0.730 0.668 0.955 0.773 CB 1.378 23 residues pruned to eliminate duplicates Z: 12 18.203 2.000 0.679 0.808 1.000 0.636 CB 1.249 12 residues pruned to eliminate duplicates Z: 24 24.915 2.036 0.737 0.648 0.957 0.696 CB 1.338 24 residues pruned to eliminate duplicates Z: 12 19.500 2.002 0.835 0.803 1.000 0.727 CB 1.228 12 residues pruned to eliminate duplicates Z: 12 16.986 1.977 0.799 0.776 0.909 0.545 CB 1.241 12 residues pruned to eliminate duplicates 160 residues left after pruning, divided into chains as follows: A: 122 B: 38 CC for partial structure against native data = 38.58 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.443, Connect. = 0.758 for dens.mod. cycle 1 = 0.300, Contrast = 0.507, Connect. = 0.782 for dens.mod. cycle 2 = 0.300, Contrast = 0.610, Connect. = 0.809 for dens.mod. cycle 3 = 0.300, Contrast = 0.620, Connect. = 0.810 for dens.mod. cycle 4 = 0.300, Contrast = 0.635, Connect. = 0.812 for dens.mod. cycle 5 = 0.300, Contrast = 0.642, Connect. = 0.813 for dens.mod. cycle 6 = 0.300, Contrast = 0.651, Connect. = 0.815 for dens.mod. cycle 7 = 0.300, Contrast = 0.657, Connect. = 0.816 for dens.mod. cycle 8 = 0.300, Contrast = 0.663, Connect. = 0.817 for dens.mod. cycle 9 = 0.300, Contrast = 0.667, Connect. = 0.817 for dens.mod. cycle 10 TimeTaking 52.18