++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:36:59 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: ./1vpy-2.4-parrot-hancs/1vpy-2.4-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vpy-2.4-parrot-hancs/1vpy-2.4-parrot-hancs.ins Phases from ./1vpy-2.4-parrot-hancs/1vpy-2.4-parrot-hancs.phi Native data from ./1vpy-2.4-parrot-hancs/1vpy-2.4-parrot-hancs.hkl Listing output to ./1vpy-2.4-parrot-hancs/1vpy-2.4-parrot-hancs.lst Phases output to ./1vpy-2.4-parrot-hancs/1vpy-2.4-parrot-hancs.phs Poly-Ala trace output to ./1vpy-2.4-parrot-hancs/1vpy-2.4-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 65 Allowed origin shift code: 8 15417 Reflections read from file ./1vpy-2.4-parrot-hancs/1vpy-2.4-parrot-hancs.phi 15417 Reflections read from file ./1vpy-2.4-parrot-hancs/1vpy-2.4-parrot-hancs.hkl 15417 Unique data, highest resolution = 2.400 Angstroms Anisotropic scaling: intensities multiplied by 0.000112h^2 +0.000112k^2 -0.000698l^2 +0.000000kl +0.000000hl +0.000112hk 12 Reflections with d > 2.600 and 0 in range 2.600 > d > 2.400 added Density sharpening factor set to 0.15 Fourier grid = 256 x 256 x 11 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.620 ** -f missing ?? ** = 0.300, Contrast = 0.819, Connect. = 0.812 for dens.mod. cycle 1 = 0.300, Contrast = 0.849, Connect. = 0.803 for dens.mod. cycle 2 = 0.300, Contrast = 0.924, Connect. = 0.809 for dens.mod. cycle 3 = 0.300, Contrast = 0.922, Connect. = 0.810 for dens.mod. cycle 4 = 0.300, Contrast = 0.918, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.915, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.912, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.910, Connect. = 0.807 for dens.mod. cycle 8 = 0.300, Contrast = 0.907, Connect. = 0.807 for dens.mod. cycle 9 = 0.300, Contrast = 0.905, Connect. = 0.807 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1053 peaks > 0.5 sigma used to seed fragment search Space for about 433 unique residues taking solvent into account 246 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 23.848 1.795 0.770 0.840 0.895 0.632 CB 1.436 B: 19 22.764 1.869 1.065 0.902 0.722 0.444 CB 1.373 20 residues pruned to eliminate duplicates C: 15 18.493 1.765 0.749 0.919 1.000 0.929 CB 1.128 D: 15 19.659 1.793 0.897 0.890 0.929 0.714 CB 1.197 14 residues pruned to eliminate duplicates E: 10 3.709 1.619 0.664 0.167 0.556 0.444 N 1.239 F: 19 29.933 1.823 0.810 0.886 1.000 0.722 CB 1.542 20 residues pruned to eliminate duplicates G: 18 24.101 1.735 0.940 0.842 0.882 0.529 N 1.467 18 residues pruned to eliminate duplicates H: 12 14.329 1.827 0.976 0.504 0.818 0.545 CB 1.457 I: 11 6.423 1.811 0.321 0.545 0.800 0.800 CB 1.016 J: 12 9.806 1.688 0.723 0.405 0.818 0.545 O 1.372 12 residues pruned to eliminate duplicates K: 18 12.674 1.672 0.592 0.422 1.000 0.588 CB 1.253 L: 11 17.901 1.945 0.847 0.657 0.900 0.800 CA 1.514 12 residues pruned to eliminate duplicates M: 25 22.149 1.875 0.820 0.566 0.958 0.708 CB 1.297 12 residues pruned to eliminate duplicates N: 12 15.177 1.653 0.903 0.885 1.000 0.909 CB 1.051 O: 17 9.391 1.684 0.499 0.434 0.812 0.500 CB 1.225 11 residues pruned to eliminate duplicates P: 18 12.331 1.839 0.616 0.418 0.824 0.471 CB 1.332 Q: 6 5.885 1.626 0.559 0.649 0.800 0.600 CB 1.129 R: 9 7.006 1.762 0.296 0.460 0.875 0.750 O 1.291 S: 7 11.959 1.719 0.830 0.765 1.000 0.833 N 1.227 T: 7 7.580 1.510 0.800 0.695 0.833 0.500 CA 1.144 5 residues pruned to eliminate duplicates U: 24 12.396 1.720 0.703 0.574 0.913 0.304 CB 0.899 V: 13 9.508 1.746 0.548 0.538 0.833 0.500 CB 1.173 12 residues pruned to eliminate duplicates W: 6 4.833 1.839 0.428 0.615 0.600 0.600 CA 1.230 6 residues pruned to eliminate duplicates X: 22 10.641 1.739 0.565 0.370 0.810 0.429 CB 1.211 8 residues pruned to eliminate duplicates Y: 13 17.688 1.745 0.690 0.883 1.000 0.750 CB 1.251 24 residues pruned to eliminate duplicates Z: 23 7.679 1.645 0.319 0.470 0.909 0.409 CB 0.856 26 residues pruned to eliminate duplicates Z: 11 11.581 1.797 1.040 0.494 0.800 0.600 CB 1.257 11 residues pruned to eliminate duplicates Z: 7 7.217 1.634 0.787 0.489 1.000 0.333 CB 1.021 Z: 11 10.956 1.653 0.878 0.845 0.900 0.500 CB 0.922 11 residues pruned to eliminate duplicates Z: 7 2.883 1.443 0.189 0.354 0.833 0.500 CB 0.964 Z: 8 11.897 1.714 0.651 0.757 1.000 0.571 CA 1.265 8 residues pruned to eliminate duplicates Z: 6 6.330 1.638 0.529 0.612 0.800 0.600 O 1.271 15 residues pruned to eliminate duplicates Z: 14 14.248 1.727 0.643 0.924 1.000 1.000 CB 0.978 13 residues pruned to eliminate duplicates Z: 18 27.925 1.837 0.953 0.929 0.882 0.588 N 1.497 18 residues pruned to eliminate duplicates Z: 16 9.439 1.668 0.671 0.728 0.800 0.600 CB 0.890 Z: 10 9.929 1.476 0.490 0.853 1.000 0.556 CA 1.112 10 residues pruned to eliminate duplicates Z: 16 18.078 1.785 1.041 0.833 0.867 0.467 CB 1.109 16 residues pruned to eliminate duplicates Z: 12 8.357 1.580 0.815 0.781 0.818 0.545 CB 0.838 12 residues pruned to eliminate duplicates Z: 9 11.747 1.640 0.771 0.805 1.000 0.750 CB 1.096 9 residues pruned to eliminate duplicates Z: 7 8.570 1.680 0.348 0.826 0.833 0.833 CB 1.398 7 residues pruned to eliminate duplicates Z: 14 14.308 1.662 1.055 0.905 1.000 0.846 CB 0.827 15 residues pruned to eliminate duplicates Z: 18 22.701 1.854 0.931 0.876 0.765 0.471 CB 1.461 18 residues pruned to eliminate duplicates Z: 14 3.495 1.675 0.001 0.363 0.769 0.462 CB 0.870 14 residues pruned to eliminate duplicates Z: 15 13.907 1.763 0.606 0.511 0.929 0.714 CB 1.399 8 residues pruned to eliminate duplicates Z: 11 5.347 1.765 0.316 0.447 0.900 0.600 CB 0.854 11 residues pruned to eliminate duplicates Z: 12 8.777 1.709 0.683 0.400 0.818 0.636 CB 1.249 12 residues pruned to eliminate duplicates Z: 18 15.472 1.732 0.571 0.854 1.000 0.765 CB 1.019 23 residues pruned to eliminate duplicates Z: 30 12.730 1.663 0.505 0.497 0.931 0.448 CB 1.018 30 residues pruned to eliminate duplicates Z: 16 15.526 1.764 0.668 0.841 0.933 0.667 CB 1.088 16 residues pruned to eliminate duplicates Z: 15 16.197 1.735 0.975 0.836 0.929 0.857 CB 1.018 13 residues pruned to eliminate duplicates Z: 6 7.744 1.845 0.486 0.596 0.800 0.800 CB 1.440 4 residues pruned to eliminate duplicates Z: 17 17.376 1.728 0.745 0.834 0.938 0.562 CB 1.152 16 residues pruned to eliminate duplicates Z: 10 3.219 1.592 0.256 0.161 0.667 0.222 CB 1.217 Z: 15 16.722 1.629 0.766 0.870 1.000 0.857 CB 1.134 16 residues pruned to eliminate duplicates Z: 11 7.222 1.669 0.519 0.353 0.800 0.600 CB 1.320 10 residues pruned to eliminate duplicates Z: 6 8.696 1.624 1.033 0.816 1.000 0.800 CB 0.895 5 residues pruned to eliminate duplicates Z: 6 2.404 1.554 0.013 0.435 1.000 0.800 CB 0.730 Z: 10 9.924 1.696 0.670 0.488 0.889 0.667 CA 1.330 10 residues pruned to eliminate duplicates Z: 6 3.697 1.448 0.310 0.377 0.800 0.600 CA 1.243 Z: 15 14.531 1.694 0.802 0.882 0.929 0.786 CB 0.991 15 residues pruned to eliminate duplicates Z: 15 18.018 1.751 0.735 0.887 1.000 0.643 CB 1.143 15 residues pruned to eliminate duplicates Z: 20 10.507 1.692 0.554 0.494 0.842 0.474 CB 1.094 19 residues pruned to eliminate duplicates Z: 11 11.024 1.683 0.576 0.845 1.000 0.900 CB 0.977 6 residues pruned to eliminate duplicates Z: 18 18.943 1.715 0.536 0.848 0.941 0.765 O 1.375 18 residues pruned to eliminate duplicates Z: 6 8.434 1.504 0.925 0.808 1.000 1.000 CB 0.996 8 residues pruned to eliminate duplicates Z: 7 3.561 1.691 0.228 0.506 1.000 0.667 CB 0.696 Z: 18 14.530 1.835 0.842 0.565 0.882 0.588 CB 1.109 18 residues pruned to eliminate duplicates Z: 8 9.288 1.558 0.893 0.834 0.857 0.714 CA 1.041 8 residues pruned to eliminate duplicates Z: 9 6.150 1.690 0.316 0.498 1.000 0.625 CB 0.979 Z: 10 6.261 1.739 0.416 0.276 0.889 0.333 CB 1.229 10 residues pruned to eliminate duplicates Z: 13 6.833 1.611 0.646 0.447 0.750 0.250 CB 1.047 13 residues pruned to eliminate duplicates Z: 6 4.748 1.651 0.931 0.658 1.000 1.000 CB 0.575 Z: 7 6.161 1.500 0.470 0.879 0.833 0.833 CB 0.993 7 residues pruned to eliminate duplicates Z: 16 14.336 1.662 0.595 0.869 0.933 0.800 CB 1.093 16 residues pruned to eliminate duplicates Z: 17 13.483 1.718 0.505 0.881 1.000 0.875 CB 0.944 17 residues pruned to eliminate duplicates Z: 19 11.798 1.810 0.577 0.380 0.889 0.333 CB 1.245 19 residues pruned to eliminate duplicates Z: 24 15.743 1.803 0.550 0.590 0.913 0.652 CB 1.180 24 residues pruned to eliminate duplicates Z: 6 6.346 1.485 0.452 0.772 1.000 0.800 N 1.035 6 residues pruned to eliminate duplicates Z: 16 15.108 1.694 0.995 0.724 0.867 0.600 CB 1.089 15 residues pruned to eliminate duplicates Z: 15 13.505 1.647 0.706 0.782 0.929 0.786 CB 1.079 15 residues pruned to eliminate duplicates Z: 8 9.623 1.622 0.766 0.632 1.000 0.714 CB 1.121 Z: 9 10.871 1.781 0.807 0.875 0.875 0.625 CB 0.993 9 residues pruned to eliminate duplicates Z: 15 5.023 1.573 0.443 0.223 0.786 0.214 CB 1.041 Z: 19 17.078 1.694 0.736 0.883 1.000 0.611 CB 0.990 18 residues pruned to eliminate duplicates Z: 7 2.561 1.356 0.623 0.426 0.667 0.333 CB 0.769 22 residues pruned to eliminate duplicates Z: 11 14.764 1.764 0.584 0.902 1.000 1.000 CB 1.192 11 residues pruned to eliminate duplicates Z: 17 14.968 1.732 0.451 0.872 1.000 0.938 CB 1.086 18 residues pruned to eliminate duplicates Z: 10 13.377 1.498 1.171 0.875 1.000 0.556 CB 0.998 10 residues pruned to eliminate duplicates Z: 6 2.923 1.367 0.124 0.797 0.800 0.800 CB 0.821 Z: 8 11.319 1.719 0.478 0.851 1.000 0.857 CB 1.246 8 residues pruned to eliminate duplicates Z: 21 21.018 1.913 0.612 0.690 0.950 0.800 CB 1.348 21 residues pruned to eliminate duplicates Z: 7 5.483 1.380 0.433 0.813 1.000 0.833 CB 0.862 6 residues pruned to eliminate duplicates Z: 13 13.704 1.663 0.647 0.862 0.917 0.750 CB 1.157 12 residues pruned to eliminate duplicates Z: 18 8.592 1.673 0.509 0.448 0.824 0.588 CB 1.057 7 residues pruned to eliminate duplicates Z: 24 18.260 1.827 0.501 0.626 1.000 0.739 CB 1.233 24 residues pruned to eliminate duplicates Z: 19 31.234 1.771 0.825 0.929 1.000 0.944 CA 1.594 19 residues pruned to eliminate duplicates Z: 8 7.803 1.742 0.446 0.531 1.000 0.857 CB 1.136 Z: 7 2.705 1.258 1.019 0.244 0.833 0.500 CB 0.702 Z: 9 4.306 1.578 0.347 0.462 0.750 0.750 CB 0.993 Z: 11 13.408 1.883 0.894 0.500 0.900 0.500 CB 1.321 11 residues pruned to eliminate duplicates Z: 27 7.633 1.550 0.517 0.442 0.731 0.423 CB 0.924 20 residues pruned to eliminate duplicates Z: 9 6.858 1.749 0.353 0.397 0.875 0.375 CB 1.306 9 residues pruned to eliminate duplicates Z: 10 7.462 1.716 0.433 0.560 1.000 0.667 CB 0.955 8 residues pruned to eliminate duplicates Z: 6 3.798 1.640 0.201 0.367 1.000 1.000 O 0.994 Z: 7 9.856 1.578 0.782 0.731 0.833 0.667 N 1.395 7 residues pruned to eliminate duplicates Z: 10 4.473 1.642 0.432 0.260 0.778 0.333 CB 1.073 10 residues pruned to eliminate duplicates Z: 7 9.191 1.801 0.331 0.790 1.000 0.833 CB 1.213 4 residues pruned to eliminate duplicates Z: 30 14.752 1.720 0.668 0.505 0.931 0.483 CB 1.021 30 residues pruned to eliminate duplicates Z: 11 7.557 1.651 0.827 0.448 0.800 0.600 CB 1.044 11 residues pruned to eliminate duplicates Z: 13 6.793 1.613 0.281 0.492 0.917 0.500 CB 1.044 13 residues pruned to eliminate duplicates Z: 24 22.768 1.865 0.655 0.596 1.000 0.609 CB 1.403 24 residues pruned to eliminate duplicates Z: 6 4.636 1.550 0.523 0.827 1.000 0.800 CB 0.662 Z: 8 7.838 1.719 0.271 0.380 1.000 0.429 CA 1.541 8 residues pruned to eliminate duplicates Z: 9 8.658 1.751 0.403 0.468 0.875 0.375 CA 1.471 10 residues pruned to eliminate duplicates Z: 8 4.779 1.555 0.447 0.294 0.857 0.286 CB 1.180 Z: 8 3.249 1.366 0.488 0.337 0.714 0.286 CB 1.010 Z: 6 3.038 1.123 0.332 0.584 1.000 0.600 O 0.838 Z: 7 4.441 1.521 0.267 0.475 1.000 0.667 CB 0.965 Z: 15 8.195 1.640 0.507 0.278 0.857 0.214 CB 1.328 15 residues pruned to eliminate duplicates 205 residues left after pruning, divided into chains as follows: A: 36 B: 6 C: 28 D: 19 E: 20 F: 17 G: 15 H: 37 I: 10 J: 17 CC for partial structure against native data = 31.60 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.621, Connect. = 0.757 for dens.mod. cycle 1 = 0.300, Contrast = 0.719, Connect. = 0.775 for dens.mod. cycle 2 = 0.300, Contrast = 0.843, Connect. = 0.799 for dens.mod. cycle 3 = 0.300, Contrast = 0.860, Connect. = 0.800 for dens.mod. cycle 4 = 0.300, Contrast = 0.871, Connect. = 0.801 for dens.mod. cycle 5 = 0.300, Contrast = 0.874, Connect. = 0.801 for dens.mod. cycle 6 = 0.300, Contrast = 0.876, Connect. = 0.802 for dens.mod. cycle 7 = 0.300, Contrast = 0.876, Connect. = 0.803 for dens.mod. cycle 8 = 0.300, Contrast = 0.876, Connect. = 0.803 for dens.mod. cycle 9 = 0.300, Contrast = 0.875, Connect. = 0.804 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1031 peaks > 0.5 sigma used to seed fragment search Space for about 433 unique residues taking solvent into account 238 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 13.470 1.886 0.377 0.572 0.875 0.708 CB 1.128 B: 19 35.079 1.984 1.018 0.910 1.000 0.778 CB 1.465 C: 19 41.853 2.049 1.039 0.904 1.000 0.722 CB 1.682 19 residues pruned to eliminate duplicates D: 14 15.704 1.962 0.571 0.608 1.000 0.538 CB 1.275 E: 19 32.634 1.962 0.893 0.883 0.944 0.722 CB 1.585 19 residues pruned to eliminate duplicates F: 26 11.566 1.873 0.334 0.455 0.760 0.480 CB 1.275 25 residues pruned to eliminate duplicates G: 30 17.760 1.928 0.455 0.605 0.897 0.483 CB 1.187 26 residues pruned to eliminate duplicates H: 19 33.665 2.053 0.783 0.910 1.000 0.889 CB 1.538 19 residues pruned to eliminate duplicates I: 26 22.563 1.928 0.615 0.611 0.960 0.680 CB 1.359 J: 21 16.062 1.825 0.408 0.667 0.900 0.600 CB 1.331 14 residues pruned to eliminate duplicates K: 6 15.428 1.996 0.999 0.672 1.000 0.800 N 1.476 L: 16 30.499 1.992 0.864 0.905 1.000 0.933 CB 1.509 M: 25 19.454 1.925 0.480 0.641 0.917 0.750 CB 1.332 26 residues pruned to eliminate duplicates N: 13 30.365 2.136 0.943 0.925 0.917 0.917 CB 1.617 13 residues pruned to eliminate duplicates O: 16 20.407 1.937 0.555 0.897 0.933 0.933 CB 1.341 16 residues pruned to eliminate duplicates P: 16 11.343 1.863 0.592 0.242 0.933 0.600 CB 1.425 12 residues pruned to eliminate duplicates Q: 18 18.689 1.879 0.481 0.869 0.941 0.824 CB 1.264 18 residues pruned to eliminate duplicates R: 22 20.750 1.915 0.667 0.624 0.952 0.762 CB 1.325 22 residues pruned to eliminate duplicates S: 18 18.688 1.843 0.631 0.865 0.941 0.765 CB 1.174 18 residues pruned to eliminate duplicates T: 12 22.854 2.027 0.826 0.888 1.000 0.727 CB 1.341 12 residues pruned to eliminate duplicates U: 20 35.056 1.998 0.916 0.907 0.947 0.632 CB 1.576 20 residues pruned to eliminate duplicates V: 20 30.813 1.957 0.803 0.890 1.000 0.737 CB 1.442 20 residues pruned to eliminate duplicates W: 16 25.007 2.062 0.738 0.737 1.000 0.800 CB 1.456 21 residues pruned to eliminate duplicates X: 32 32.646 2.055 0.568 0.692 0.968 0.774 CB 1.577 19 residues pruned to eliminate duplicates Y: 8 5.597 1.509 0.438 0.619 0.714 0.714 N 1.219 7 residues pruned to eliminate duplicates Z: 20 31.238 2.012 0.769 0.882 0.947 0.842 CB 1.537 20 residues pruned to eliminate duplicates Z: 11 11.449 1.884 0.844 0.931 1.000 0.900 CB 0.728 11 residues pruned to eliminate duplicates Z: 16 28.967 1.991 0.791 0.899 1.000 0.800 CB 1.499 16 residues pruned to eliminate duplicates Z: 16 26.934 2.000 0.838 0.866 0.933 0.667 CB 1.483 16 residues pruned to eliminate duplicates Z: 12 16.754 1.753 0.589 0.827 1.000 0.545 CA 1.368 12 residues pruned to eliminate duplicates Z: 38 32.936 2.036 0.805 0.698 0.919 0.730 CB 1.338 32 residues pruned to eliminate duplicates Z: 9 10.243 1.957 0.645 0.498 0.875 0.750 CB 1.289 Z: 7 14.153 1.974 0.551 0.808 1.000 0.833 CB 1.443 Z: 14 10.048 1.453 0.517 0.807 0.923 0.615 CB 1.048 Z: 14 11.527 1.710 0.253 0.849 1.000 0.692 CB 1.106 10 residues pruned to eliminate duplicates Z: 6 5.068 1.719 0.332 0.626 1.000 0.800 CB 0.879 Z: 19 30.294 2.014 0.674 0.885 1.000 0.889 CB 1.529 19 residues pruned to eliminate duplicates Z: 33 35.982 2.079 0.619 0.655 1.000 0.844 CB 1.636 33 residues pruned to eliminate duplicates Z: 19 20.501 1.837 0.626 0.877 0.944 0.778 CB 1.244 15 residues pruned to eliminate duplicates Z: 9 14.022 1.885 1.012 0.642 0.875 0.625 CB 1.308 9 residues pruned to eliminate duplicates Z: 14 9.785 1.727 0.180 0.865 0.923 0.692 CB 1.057 14 residues pruned to eliminate duplicates Z: 22 23.340 1.947 0.639 0.678 1.000 0.571 CB 1.354 20 residues pruned to eliminate duplicates Z: 16 20.297 1.866 0.565 0.834 1.000 0.733 CB 1.345 16 residues pruned to eliminate duplicates Z: 16 25.887 1.991 0.852 0.905 0.933 0.867 CB 1.383 16 residues pruned to eliminate duplicates Z: 37 40.324 2.070 0.916 0.704 1.000 0.639 CB 1.408 38 residues pruned to eliminate duplicates Z: 46 16.417 1.866 0.386 0.506 0.844 0.622 CB 1.113 30 residues pruned to eliminate duplicates Z: 14 11.001 1.710 0.108 0.868 1.000 0.692 CB 1.177 12 residues pruned to eliminate duplicates Z: 14 8.072 1.770 0.369 0.354 0.846 0.692 CB 1.278 Z: 18 27.821 1.964 0.809 0.869 0.941 0.647 CB 1.474 18 residues pruned to eliminate duplicates Z: 18 6.988 1.789 0.297 0.319 0.824 0.471 CB 1.083 18 residues pruned to eliminate duplicates Z: 8 9.293 1.576 0.642 0.876 0.857 0.714 CB 1.151 8 residues pruned to eliminate duplicates Z: 19 27.229 1.961 0.663 0.879 1.000 0.667 CB 1.427 19 residues pruned to eliminate duplicates Z: 17 16.664 1.802 0.675 0.821 0.938 0.688 CB 1.115 17 residues pruned to eliminate duplicates Z: 6 6.578 1.933 0.279 0.469 0.800 0.400 CA 1.537 Z: 13 9.994 1.823 0.358 0.391 0.917 0.667 O 1.426 13 residues pruned to eliminate duplicates Z: 31 38.820 2.136 0.926 0.740 0.967 0.767 CB 1.438 31 residues pruned to eliminate duplicates Z: 13 5.388 1.727 0.217 0.304 0.750 0.333 CB 1.227 8 residues pruned to eliminate duplicates Z: 18 18.285 1.838 0.560 0.882 0.941 0.824 CB 1.189 18 residues pruned to eliminate duplicates Z: 9 11.242 1.779 0.996 0.518 0.875 0.625 N 1.257 Z: 15 5.917 1.810 0.420 0.297 0.643 0.357 CB 1.202 15 residues pruned to eliminate duplicates Z: 18 27.669 1.901 0.961 0.884 1.000 0.706 CB 1.301 16 residues pruned to eliminate duplicates Z: 6 12.428 1.781 0.965 0.813 0.800 0.600 CB 1.513 6 residues pruned to eliminate duplicates Z: 12 10.068 1.771 0.511 0.537 0.909 0.818 CB 1.202 Z: 12 14.578 1.813 0.816 0.934 0.909 0.818 CB 1.024 12 residues pruned to eliminate duplicates Z: 17 7.130 1.468 0.500 0.400 0.750 0.562 CB 1.199 15 residues pruned to eliminate duplicates Z: 11 14.339 1.913 0.868 0.903 0.900 0.900 CB 1.005 11 residues pruned to eliminate duplicates Z: 20 17.515 1.952 0.700 0.398 0.895 0.526 CB 1.507 15 residues pruned to eliminate duplicates Z: 16 25.124 1.980 1.057 0.930 0.933 0.667 CB 1.194 17 residues pruned to eliminate duplicates Z: 18 20.129 1.857 0.465 0.892 1.000 0.824 CB 1.289 18 residues pruned to eliminate duplicates Z: 15 14.068 1.749 0.971 0.837 0.929 0.714 CB 0.878 Z: 15 22.025 1.918 0.610 0.911 1.000 0.857 CB 1.350 15 residues pruned to eliminate duplicates Z: 15 15.272 1.781 0.535 0.870 0.929 0.857 CB 1.174 15 residues pruned to eliminate duplicates Z: 15 9.943 1.873 0.567 0.304 0.786 0.429 CA 1.433 15 residues pruned to eliminate duplicates Z: 15 13.610 1.786 0.483 0.867 0.929 0.929 CB 1.082 15 residues pruned to eliminate duplicates Z: 21 30.746 1.873 0.928 0.825 1.000 0.650 CB 1.437 21 residues pruned to eliminate duplicates Z: 17 19.705 1.858 0.555 0.852 1.000 0.812 CB 1.261 17 residues pruned to eliminate duplicates Z: 11 16.751 1.857 0.724 0.884 1.000 0.600 CB 1.196 11 residues pruned to eliminate duplicates Z: 12 14.057 1.845 0.536 0.921 1.000 0.909 CB 1.052 12 residues pruned to eliminate duplicates Z: 9 12.864 1.625 0.972 0.860 0.875 0.750 CB 1.193 9 residues pruned to eliminate duplicates Z: 7 7.713 1.707 0.352 0.712 0.833 0.667 N 1.351 8 residues pruned to eliminate duplicates Z: 12 9.279 1.608 0.527 0.886 1.000 0.909 CB 0.822 12 residues pruned to eliminate duplicates Z: 6 4.187 1.840 -0.121 0.572 0.800 0.400 CB 1.350 Z: 13 9.097 1.797 0.470 0.345 0.750 0.417 CA 1.569 13 residues pruned to eliminate duplicates Z: 11 14.124 1.939 0.761 0.418 0.900 0.400 CB 1.584 18 residues pruned to eliminate duplicates Z: 10 4.310 1.726 0.233 0.556 0.667 0.444 CB 0.959 Z: 24 17.090 1.860 0.630 0.619 0.739 0.652 CB 1.421 24 residues pruned to eliminate duplicates Z: 17 24.250 1.893 0.931 0.877 0.938 0.750 CB 1.285 17 residues pruned to eliminate duplicates Z: 24 13.570 1.847 0.533 0.524 0.870 0.478 CB 1.122 24 residues pruned to eliminate duplicates Z: 6 3.645 1.699 0.084 0.444 0.800 0.200 CB 1.172 Z: 10 13.513 1.931 0.561 0.907 0.889 0.889 CB 1.195 10 residues pruned to eliminate duplicates Z: 44 34.745 2.003 0.793 0.655 0.953 0.791 CB 1.340 43 residues pruned to eliminate duplicates Z: 38 39.540 2.042 1.032 0.702 0.973 0.784 CB 1.340 38 residues pruned to eliminate duplicates Z: 18 20.283 1.843 0.593 0.866 1.000 0.765 CB 1.226 18 residues pruned to eliminate duplicates Z: 7 3.954 1.591 0.332 0.486 0.667 0.500 CB 1.158 7 residues pruned to eliminate duplicates Z: 17 18.819 1.862 0.524 0.857 1.000 0.812 CB 1.222 17 residues pruned to eliminate duplicates Z: 11 6.349 1.515 0.312 0.373 1.000 0.400 N 1.157 14 residues pruned to eliminate duplicates Z: 15 30.544 1.968 1.081 0.894 1.000 0.786 CB 1.429 15 residues pruned to eliminate duplicates Z: 6 2.484 1.683 0.892 0.625 0.600 0.400 CB 0.517 6 residues pruned to eliminate duplicates Z: 6 2.859 1.601 0.618 0.356 0.600 0.400 CB 0.962 Z: 38 32.730 2.046 0.859 0.634 0.946 0.622 CB 1.319 38 residues pruned to eliminate duplicates Z: 13 6.923 1.841 0.334 0.485 0.833 0.417 CB 0.991 13 residues pruned to eliminate duplicates Z: 6 3.949 1.469 0.613 0.287 0.800 0.600 CB 1.183 Z: 9 8.983 1.667 0.491 0.546 0.875 0.750 O 1.396 9 residues pruned to eliminate duplicates Z: 9 7.948 1.860 0.493 0.471 0.875 0.625 CB 1.191 10 residues pruned to eliminate duplicates Z: 7 11.068 1.786 0.633 0.790 1.000 1.000 CB 1.201 Z: 10 11.671 1.879 0.427 0.576 1.000 0.667 CB 1.349 10 residues pruned to eliminate duplicates Z: 12 4.583 1.651 0.412 0.495 0.818 0.364 CB 0.728 9 residues pruned to eliminate duplicates Z: 19 10.082 1.836 0.276 0.316 0.889 0.444 CB 1.399 19 residues pruned to eliminate duplicates Z: 21 31.071 1.857 0.965 0.897 0.950 0.700 CB 1.435 21 residues pruned to eliminate duplicates Z: 20 30.030 1.926 0.600 0.915 1.000 0.947 CB 1.580 20 residues pruned to eliminate duplicates Z: 6 6.381 1.828 0.318 0.551 1.000 1.000 O 1.127 6 residues pruned to eliminate duplicates Z: 6 11.578 1.794 0.859 0.865 0.800 0.600 CB 1.421 9 residues pruned to eliminate duplicates Z: 8 9.226 1.742 0.667 0.814 0.857 0.571 CB 1.066 8 residues pruned to eliminate duplicates Z: 14 6.079 1.715 0.356 0.330 0.692 0.385 CB 1.261 14 residues pruned to eliminate duplicates Z: 18 12.017 1.738 0.634 0.585 0.882 0.529 CB 1.073 18 residues pruned to eliminate duplicates Z: 9 11.335 1.972 0.587 0.521 0.875 0.750 CB 1.434 9 residues pruned to eliminate duplicates Z: 7 5.186 1.459 0.745 0.551 0.667 0.667 O 1.187 7 residues pruned to eliminate duplicates Z: 7 5.673 1.646 0.798 0.265 0.833 0.500 N 1.227 Z: 10 5.840 1.593 0.795 0.415 0.778 0.556 CB 0.957 7 1.997 1.619 -0.143 0.375 0.667 0.500 CA 1.007 ? Z: 20 11.898 1.821 0.566 0.380 0.842 0.474 CB 1.292 26 residues pruned to eliminate duplicates Z: 17 19.821 1.886 0.576 0.846 1.000 0.625 CB 1.238 17 residues pruned to eliminate duplicates Z: 13 16.839 1.947 1.002 0.746 0.667 0.500 N 1.501 13 residues pruned to eliminate duplicates Z: 12 13.825 1.763 0.606 0.880 1.000 0.727 CB 1.066 12 residues pruned to eliminate duplicates Z: 9 11.341 1.513 0.755 0.773 1.000 0.500 CA 1.186 9 residues pruned to eliminate duplicates Z: 8 3.684 1.416 0.211 0.447 0.857 0.571 N 1.000 6 residues pruned to eliminate duplicates Z: 12 11.099 1.710 0.740 0.867 1.000 0.818 CB 0.823 12 residues pruned to eliminate duplicates Z: 7 5.391 1.611 0.352 0.411 1.000 0.667 CB 1.109 Z: 9 2.324 1.564 -0.078 0.209 0.750 0.375 CB 1.072 Z: 16 22.824 1.906 0.752 0.856 1.000 0.733 CB 1.301 16 residues pruned to eliminate duplicates Z: 17 7.678 1.651 0.442 0.325 0.875 0.375 CB 1.116 Z: 26 13.480 1.785 0.621 0.504 0.840 0.600 CB 1.104 26 residues pruned to eliminate duplicates Z: 7 2.242 1.258 0.608 0.338 0.833 0.333 N 0.648 Z: 8 12.891 1.798 0.580 0.913 1.000 0.857 CB 1.213 8 residues pruned to eliminate duplicates Z: 6 3.637 1.566 0.053 0.614 1.000 0.600 CB 0.885 Z: 9 7.316 1.670 0.182 0.655 0.875 0.750 O 1.297 9 residues pruned to eliminate duplicates Z: 6 6.901 1.361 0.469 0.831 1.000 0.600 CB 1.160 6 residues pruned to eliminate duplicates Z: 14 18.321 1.851 0.776 0.881 0.923 0.846 CB 1.213 14 residues pruned to eliminate duplicates Z: 14 8.497 1.728 0.309 0.401 0.923 0.462 O 1.253 12 residues pruned to eliminate duplicates Z: 16 22.068 1.943 0.808 0.838 0.867 0.667 CB 1.399 16 residues pruned to eliminate duplicates Z: 9 5.492 1.780 0.155 0.551 0.750 0.500 CB 1.198 Z: 12 6.836 1.872 0.403 0.544 0.909 0.545 CB 0.826 12 residues pruned to eliminate duplicates Z: 13 24.266 2.001 0.720 0.896 1.000 0.917 CB 1.458 13 residues pruned to eliminate duplicates Z: 16 10.619 1.805 0.354 0.316 0.933 0.533 CB 1.474 16 residues pruned to eliminate duplicates Z: 8 12.418 2.150 0.340 0.622 1.000 0.429 CA 1.453 8 residues pruned to eliminate duplicates Z: 16 5.511 1.781 -0.012 0.279 0.867 0.467 CB 1.198 16 residues pruned to eliminate duplicates Z: 14 12.813 1.848 0.394 0.609 0.923 0.538 CB 1.347 14 residues pruned to eliminate duplicates Z: 8 7.564 1.794 0.269 0.813 0.857 0.857 CB 1.116 8 residues pruned to eliminate duplicates Z: 33 14.505 1.790 0.655 0.476 0.750 0.375 CB 1.183 33 residues pruned to eliminate duplicates Z: 18 21.225 1.787 0.679 0.892 1.000 0.706 CB 1.232 20 residues pruned to eliminate duplicates Z: 6 4.449 1.495 0.449 0.440 1.000 0.600 CB 0.977 Z: 18 20.197 1.834 0.660 0.874 1.000 0.706 CB 1.171 18 residues pruned to eliminate duplicates Z: 6 3.686 1.585 0.354 0.446 0.800 0.600 CB 1.015 6 residues pruned to eliminate duplicates Z: 14 7.299 1.636 0.681 0.364 0.769 0.615 CB 1.107 14 residues pruned to eliminate duplicates Z: 8 3.624 1.624 0.147 0.585 0.714 0.714 CB 0.949 Using tripeptides from previous cycle as seeds Z: 36 30.052 2.041 0.504 0.682 0.943 0.743 CB 1.486 36 residues pruned to eliminate duplicates Z: 17 9.703 1.803 0.279 0.493 0.875 0.750 CB 1.211 17 residues pruned to eliminate duplicates Z: 13 5.424 1.595 0.263 0.365 0.750 0.417 N 1.198 13 residues pruned to eliminate duplicates Z: 52 27.448 1.927 0.535 0.555 0.902 0.608 CB 1.365 52 residues pruned to eliminate duplicates Z: 19 25.358 1.984 0.816 0.619 0.889 0.778 CB 1.668 19 residues pruned to eliminate duplicates Z: 32 37.723 2.100 0.628 0.718 1.000 0.806 CA 1.627 32 residues pruned to eliminate duplicates Z: 21 22.276 1.880 0.652 0.674 0.900 0.750 CB 1.518 21 residues pruned to eliminate duplicates Z: 21 32.287 1.990 0.695 0.798 1.000 0.850 CB 1.649 21 residues pruned to eliminate duplicates Z: 40 29.126 2.004 0.499 0.674 0.949 0.718 CB 1.395 40 residues pruned to eliminate duplicates Z: 37 32.249 2.034 0.577 0.694 0.972 0.778 CB 1.443 37 residues pruned to eliminate duplicates Z: 37 35.649 2.075 0.701 0.662 1.000 0.750 CB 1.449 37 residues pruned to eliminate duplicates Z: 38 34.951 2.038 0.652 0.658 1.000 0.838 CB 1.474 38 residues pruned to eliminate duplicates Z: 39 29.421 1.995 0.635 0.636 0.947 0.684 CB 1.359 39 residues pruned to eliminate duplicates Z: 49 40.406 2.041 0.705 0.689 0.979 0.729 CB 1.440 58 residues pruned to eliminate duplicates Z: 19 33.227 2.045 0.703 0.869 1.000 0.722 CA 1.643 19 residues pruned to eliminate duplicates Z: 32 36.178 2.111 0.739 0.658 0.968 0.645 CB 1.579 32 residues pruned to eliminate duplicates Z: 38 34.758 2.034 0.693 0.659 0.973 0.595 CB 1.471 38 residues pruned to eliminate duplicates Z: 33 33.804 2.095 0.716 0.633 0.938 0.812 CB 1.565 35 residues pruned to eliminate duplicates Z: 18 39.738 2.078 1.024 0.916 1.000 0.824 CB 1.619 18 residues pruned to eliminate duplicates Z: 34 37.771 2.068 0.827 0.652 0.970 0.697 CB 1.559 34 residues pruned to eliminate duplicates Z: 33 39.237 2.097 0.752 0.647 1.000 0.688 CB 1.646 33 residues pruned to eliminate duplicates Z: 31 38.886 2.140 0.867 0.743 1.000 0.800 CB 1.430 31 residues pruned to eliminate duplicates Z: 46 32.490 1.972 0.759 0.571 0.933 0.600 CB 1.397 46 residues pruned to eliminate duplicates Z: 37 35.997 2.058 0.750 0.696 0.944 0.806 CB 1.475 37 residues pruned to eliminate duplicates Z: 36 37.620 2.068 0.790 0.656 0.971 0.629 CB 1.530 36 residues pruned to eliminate duplicates Z: 32 36.141 2.097 0.796 0.679 0.968 0.677 CB 1.510 32 residues pruned to eliminate duplicates Z: 38 39.211 2.022 0.915 0.676 1.000 0.676 CB 1.415 38 residues pruned to eliminate duplicates Z: 38 38.848 2.054 0.917 0.667 1.000 0.757 CB 1.389 38 residues pruned to eliminate duplicates Z: 32 39.034 2.134 0.896 0.753 0.968 0.774 CB 1.429 32 residues pruned to eliminate duplicates Z: 37 34.497 2.071 0.741 0.690 1.000 0.667 CB 1.339 37 residues pruned to eliminate duplicates Z: 32 40.587 2.113 0.934 0.669 0.968 0.710 CB 1.577 32 residues pruned to eliminate duplicates Z: 36 40.057 2.089 0.880 0.704 1.000 0.686 CB 1.431 36 residues pruned to eliminate duplicates Z: 38 36.390 2.036 0.887 0.667 0.973 0.838 CB 1.371 38 residues pruned to eliminate duplicates Z: 36 31.950 2.026 0.839 0.593 0.971 0.686 CB 1.365 36 residues pruned to eliminate duplicates Z: 26 16.359 1.848 0.533 0.570 0.920 0.600 CB 1.172 36 residues pruned to eliminate duplicates Z: 12 10.738 1.736 0.470 0.929 1.000 0.909 CB 0.888 12 residues pruned to eliminate duplicates Z: 12 10.078 1.811 0.517 0.750 1.000 0.818 CB 0.885 12 residues pruned to eliminate duplicates Z: 37 13.285 1.875 0.504 0.427 0.750 0.528 CB 1.130 37 residues pruned to eliminate duplicates Z: 13 8.991 1.760 0.234 0.622 0.917 0.750 CB 1.161 13 residues pruned to eliminate duplicates Z: 12 12.204 1.800 0.552 0.668 0.909 0.727 CB 1.241 12 residues pruned to eliminate duplicates Z: 25 17.073 1.884 0.554 0.530 0.958 0.667 CB 1.206 25 residues pruned to eliminate duplicates Z: 29 18.912 1.877 0.462 0.604 0.964 0.679 CB 1.223 29 residues pruned to eliminate duplicates Z: 31 17.228 1.842 0.616 0.555 0.867 0.667 CB 1.156 31 residues pruned to eliminate duplicates Z: 11 14.521 1.914 0.697 0.799 1.000 0.900 CB 1.088 11 residues pruned to eliminate duplicates Z: 21 15.657 1.898 0.668 0.634 0.850 0.650 CB 1.147 21 residues pruned to eliminate duplicates Z: 30 19.893 1.915 0.549 0.654 0.966 0.655 CB 1.118 30 residues pruned to eliminate duplicates Z: 6 4.528 1.688 0.348 0.481 0.800 0.400 CB 1.135 6 residues pruned to eliminate duplicates Z: 29 19.781 1.938 0.509 0.664 0.929 0.679 CB 1.183 29 residues pruned to eliminate duplicates Z: 20 10.971 1.846 0.664 0.448 0.789 0.421 CB 1.094 20 residues pruned to eliminate duplicates Z: 14 13.359 2.040 0.336 0.610 0.923 0.615 CB 1.327 14 residues pruned to eliminate duplicates Z: 32 19.439 1.921 0.500 0.624 0.903 0.742 CB 1.194 33 residues pruned to eliminate duplicates Z: 11 4.891 1.461 0.512 0.380 0.900 0.400 CB 0.884 11 residues pruned to eliminate duplicates Z: 41 18.485 1.902 0.560 0.463 0.850 0.600 CB 1.203 41 residues pruned to eliminate duplicates Z: 29 20.638 1.931 0.659 0.646 0.857 0.607 CB 1.239 29 residues pruned to eliminate duplicates Z: 29 19.952 1.934 0.581 0.622 0.964 0.714 CB 1.140 29 residues pruned to eliminate duplicates Z: 22 12.519 1.908 0.494 0.481 0.857 0.619 CB 1.140 22 residues pruned to eliminate duplicates Z: 48 18.365 1.864 0.497 0.465 0.830 0.532 CB 1.199 48 residues pruned to eliminate duplicates Z: 13 8.581 1.875 0.651 0.502 0.750 0.667 CB 1.064 13 residues pruned to eliminate duplicates Z: 29 20.030 1.941 0.597 0.616 0.893 0.607 CB 1.225 29 residues pruned to eliminate duplicates Z: 14 7.927 1.870 0.350 0.436 0.692 0.308 CB 1.344 14 residues pruned to eliminate duplicates Z: 28 16.747 1.896 0.466 0.567 0.963 0.667 CB 1.129 28 residues pruned to eliminate duplicates Z: 11 14.686 1.763 0.580 0.788 1.000 0.700 CB 1.294 11 residues pruned to eliminate duplicates Z: 19 18.582 1.951 0.562 0.656 0.944 0.722 CB 1.316 19 residues pruned to eliminate duplicates Z: 21 14.776 1.845 0.548 0.654 0.900 0.450 CB 1.113 21 residues pruned to eliminate duplicates Z: 17 17.414 1.928 0.492 0.697 0.938 0.562 CB 1.349 17 residues pruned to eliminate duplicates Z: 19 23.815 2.015 0.579 0.774 1.000 0.667 CB 1.385 27 residues pruned to eliminate duplicates Z: 13 14.444 1.822 0.352 0.908 1.000 0.833 CB 1.202 13 residues pruned to eliminate duplicates Z: 13 15.697 2.016 0.587 0.520 1.000 0.500 CB 1.389 13 residues pruned to eliminate duplicates Z: 16 26.804 2.092 0.826 0.746 1.000 0.600 CB 1.454 17 residues pruned to eliminate duplicates Z: 15 14.937 1.798 0.710 0.767 0.857 0.357 CB 1.195 15 residues pruned to eliminate duplicates Z: 17 25.563 2.083 0.684 0.784 1.000 0.812 CB 1.419 16 residues pruned to eliminate duplicates Z: 6 6.829 1.787 0.672 0.453 1.000 0.600 CB 1.072 6 residues pruned to eliminate duplicates Z: 17 25.904 2.093 0.763 0.769 0.938 0.625 CB 1.475 17 residues pruned to eliminate duplicates Z: 6 2.788 1.763 0.409 0.314 0.800 0.200 CA 0.771 6 residues pruned to eliminate duplicates Z: 19 27.757 1.964 0.826 0.779 1.000 0.778 CB 1.426 19 residues pruned to eliminate duplicates Z: 6 5.067 1.726 0.952 0.283 0.800 0.800 CA 1.073 Z: 7 6.184 1.676 0.266 0.623 0.833 0.333 O 1.271 7 residues pruned to eliminate duplicates Z: 10 5.629 1.627 0.265 0.389 0.778 0.444 CB 1.318 10 residues pruned to eliminate duplicates Z: 12 7.626 1.662 0.294 0.362 0.909 0.636 CA 1.365 12 residues pruned to eliminate duplicates Z: 8 9.702 1.557 0.491 0.832 1.000 0.714 CB 1.186 8 residues pruned to eliminate duplicates Z: 9 8.597 1.729 0.395 0.503 1.000 0.625 CB 1.257 9 residues pruned to eliminate duplicates Z: 9 9.253 1.479 0.616 0.753 1.000 0.875 CB 1.093 9 residues pruned to eliminate duplicates Z: 8 7.487 1.746 0.557 0.473 0.857 0.571 CB 1.248 8 residues pruned to eliminate duplicates Z: 19 13.689 1.861 0.515 0.476 0.944 0.556 CB 1.241 19 residues pruned to eliminate duplicates Z: 25 8.912 1.787 0.491 0.331 0.750 0.417 CB 1.095 25 residues pruned to eliminate duplicates Z: 11 4.501 1.845 0.312 0.233 0.800 0.400 CB 1.003 11 residues pruned to eliminate duplicates Z: 7 7.471 2.125 -0.051 0.471 1.000 0.667 CB 1.558 7 residues pruned to eliminate duplicates Z: 12 9.493 1.945 0.594 0.436 0.909 0.636 CB 1.086 12 residues pruned to eliminate duplicates Z: 11 7.017 1.919 0.472 0.301 0.800 0.600 CB 1.226 11 residues pruned to eliminate duplicates Z: 25 10.304 1.795 0.391 0.411 0.875 0.542 CB 1.058 25 residues pruned to eliminate duplicates Z: 15 9.248 1.880 0.450 0.413 0.929 0.643 CB 1.070 15 residues pruned to eliminate duplicates Z: 18 13.067 1.845 0.636 0.484 0.882 0.471 CB 1.209 18 residues pruned to eliminate duplicates Z: 18 13.298 1.895 0.401 0.458 0.941 0.588 CB 1.347 18 residues pruned to eliminate duplicates Z: 22 13.014 1.736 0.610 0.555 0.857 0.476 CB 1.123 22 residues pruned to eliminate duplicates Z: 13 15.190 2.004 0.545 0.824 0.917 0.500 CB 1.167 Z: 15 24.295 1.945 0.770 0.891 1.000 0.857 CB 1.356 11 residues pruned to eliminate duplicates Z: 14 23.928 1.959 0.628 0.907 1.000 0.769 CB 1.479 15 residues pruned to eliminate duplicates Z: 17 25.156 1.971 0.701 0.888 1.000 0.750 CB 1.352 16 residues pruned to eliminate duplicates Z: 15 24.457 1.940 0.722 0.795 1.000 0.786 CB 1.511 16 residues pruned to eliminate duplicates Z: 15 22.082 1.994 0.650 0.837 0.929 0.571 CB 1.446 15 residues pruned to eliminate duplicates Z: 16 28.266 1.948 0.850 0.876 1.000 0.733 CB 1.472 16 residues pruned to eliminate duplicates Z: 12 23.187 2.012 0.964 0.858 0.909 0.455 CB 1.432 12 residues pruned to eliminate duplicates Z: 19 22.863 1.868 0.724 0.811 1.000 0.667 CB 1.277 19 residues pruned to eliminate duplicates Z: 16 23.386 1.996 0.789 0.825 0.933 0.600 CB 1.368 16 residues pruned to eliminate duplicates Z: 19 20.715 1.861 0.861 0.794 0.944 0.722 CB 1.154 19 residues pruned to eliminate duplicates Z: 16 22.314 1.986 0.892 0.798 0.867 0.467 CB 1.362 16 residues pruned to eliminate duplicates Z: 19 18.035 1.922 0.757 0.705 0.833 0.611 CB 1.254 19 residues pruned to eliminate duplicates Z: 16 28.326 1.983 0.936 0.788 1.000 0.600 CB 1.480 16 residues pruned to eliminate duplicates Z: 12 13.697 1.881 0.378 0.922 1.000 0.909 CB 1.120 12 residues pruned to eliminate duplicates Z: 15 14.738 1.801 0.541 0.799 0.929 0.714 CB 1.177 15 residues pruned to eliminate duplicates Z: 15 15.143 1.848 0.661 0.814 0.929 0.857 CB 1.081 15 residues pruned to eliminate duplicates Z: 13 15.613 1.859 0.399 0.914 1.000 1.000 CB 1.225 13 residues pruned to eliminate duplicates Z: 13 14.539 1.799 0.505 0.895 1.000 0.833 CB 1.111 13 residues pruned to eliminate duplicates Z: 13 14.010 1.824 0.339 0.890 1.000 0.667 CB 1.191 13 residues pruned to eliminate duplicates Z: 13 13.262 1.865 0.348 0.905 1.000 0.833 CB 1.084 13 residues pruned to eliminate duplicates Z: 15 13.316 1.819 0.398 0.768 0.929 0.643 CB 1.188 15 residues pruned to eliminate duplicates Z: 14 14.144 1.834 0.548 0.834 1.000 0.846 CB 1.036 14 residues pruned to eliminate duplicates Z: 14 14.105 1.836 0.529 0.844 0.923 0.769 CB 1.123 14 residues pruned to eliminate duplicates Z: 15 14.629 1.770 0.565 0.808 0.929 0.643 CB 1.163 15 residues pruned to eliminate duplicates Z: 14 16.554 1.820 0.730 0.876 1.000 0.769 CB 1.059 14 residues pruned to eliminate duplicates Z: 15 11.492 1.664 0.595 0.530 0.857 0.786 CB 1.311 15 residues pruned to eliminate duplicates Z: 7 5.192 1.527 0.746 0.521 0.833 0.667 CB 0.935 6 residues pruned to eliminate duplicates Z: 20 18.108 1.778 0.464 0.826 0.947 0.895 CB 1.270 20 residues pruned to eliminate duplicates Z: 34 18.238 1.836 0.536 0.527 0.818 0.545 CB 1.339 34 residues pruned to eliminate duplicates Z: 31 15.729 1.642 0.380 0.576 0.900 0.667 CB 1.309 29 residues pruned to eliminate duplicates Z: 18 17.690 1.874 0.513 0.831 0.941 0.765 CB 1.207 18 residues pruned to eliminate duplicates Z: 30 21.027 1.866 0.602 0.593 0.897 0.655 CB 1.332 30 residues pruned to eliminate duplicates Z: 29 20.545 1.900 0.651 0.554 0.893 0.714 CB 1.315 29 residues pruned to eliminate duplicates Z: 12 15.413 1.864 0.586 0.774 1.000 1.000 CB 1.234 12 residues pruned to eliminate duplicates Z: 15 6.720 1.599 0.383 0.529 0.786 0.429 CB 1.004 15 residues pruned to eliminate duplicates Z: 18 14.663 1.871 0.495 0.749 0.824 0.706 CB 1.236 18 residues pruned to eliminate duplicates Z: 29 21.226 1.908 0.484 0.554 0.964 0.679 CB 1.394 29 residues pruned to eliminate duplicates Z: 24 16.696 1.851 0.462 0.621 0.913 0.696 CB 1.257 24 residues pruned to eliminate duplicates Z: 40 19.328 1.763 0.531 0.515 0.872 0.564 CB 1.295 32 residues pruned to eliminate duplicates Z: 31 20.425 1.879 0.664 0.582 0.900 0.800 CB 1.225 31 residues pruned to eliminate duplicates Z: 30 22.721 1.841 0.631 0.601 0.897 0.724 CB 1.424 36 residues pruned to eliminate duplicates Z: 19 13.094 1.886 0.507 0.498 0.833 0.722 CB 1.305 19 residues pruned to eliminate duplicates Z: 33 18.528 1.786 0.606 0.514 0.844 0.625 CB 1.334 33 residues pruned to eliminate duplicates Z: 20 18.374 1.884 0.548 0.639 0.947 0.684 CB 1.340 20 residues pruned to eliminate duplicates Z: 6 7.733 1.761 0.566 0.605 0.800 0.600 O 1.419 6 residues pruned to eliminate duplicates Z: 27 20.162 1.874 0.657 0.588 0.923 0.692 CB 1.268 27 residues pruned to eliminate duplicates Z: 19 15.383 1.776 0.720 0.489 0.944 0.556 CB 1.271 19 residues pruned to eliminate duplicates Z: 28 18.744 1.869 0.537 0.632 0.852 0.704 CB 1.302 28 residues pruned to eliminate duplicates Z: 28 17.367 1.898 0.526 0.580 0.815 0.630 CB 1.311 28 residues pruned to eliminate duplicates Z: 30 18.658 1.807 0.804 0.510 0.759 0.483 CB 1.387 30 residues pruned to eliminate duplicates Z: 29 22.113 1.867 0.593 0.639 0.893 0.714 CB 1.381 29 residues pruned to eliminate duplicates Z: 28 16.925 1.873 0.574 0.514 0.852 0.667 CB 1.280 28 residues pruned to eliminate duplicates Z: 8 9.804 1.807 0.847 0.512 0.857 0.714 N 1.280 8 residues pruned to eliminate duplicates Z: 29 24.161 1.942 0.602 0.585 0.929 0.750 CB 1.456 29 residues pruned to eliminate duplicates Z: 32 19.687 1.876 0.508 0.558 0.871 0.742 CB 1.356 32 residues pruned to eliminate duplicates Z: 31 20.060 1.890 0.520 0.532 0.900 0.733 CB 1.373 31 residues pruned to eliminate duplicates Z: 15 9.283 1.883 0.489 0.286 0.857 0.500 CB 1.314 15 residues pruned to eliminate duplicates Z: 31 12.752 1.819 0.457 0.419 0.800 0.533 CB 1.195 31 residues pruned to eliminate duplicates Z: 11 8.885 1.784 0.355 0.494 0.900 0.500 CB 1.299 11 residues pruned to eliminate duplicates Z: 8 4.404 1.375 0.569 0.420 0.857 0.429 CB 0.977 8 residues pruned to eliminate duplicates Z: 15 11.053 1.869 0.419 0.356 0.857 0.286 CA 1.517 15 residues pruned to eliminate duplicates Z: 20 15.309 1.912 0.572 0.376 0.895 0.368 CB 1.491 20 residues pruned to eliminate duplicates Z: 17 8.679 1.872 0.329 0.284 0.812 0.250 CB 1.369 17 residues pruned to eliminate duplicates Z: 13 4.491 1.835 0.086 0.168 0.750 0.250 CB 1.298 13 residues pruned to eliminate duplicates Z: 19 9.730 1.908 0.342 0.247 0.889 0.333 CB 1.349 19 residues pruned to eliminate duplicates Z: 19 11.356 1.809 0.525 0.325 0.833 0.444 CB 1.411 19 residues pruned to eliminate duplicates Z: 20 11.539 1.912 0.567 0.309 0.737 0.474 CB 1.482 20 residues pruned to eliminate duplicates Z: 18 12.320 1.968 0.502 0.330 0.824 0.471 CB 1.478 18 residues pruned to eliminate duplicates Z: 20 11.872 1.862 0.485 0.378 0.842 0.421 CB 1.332 20 residues pruned to eliminate duplicates Z: 30 13.366 1.771 0.493 0.365 0.897 0.414 CB 1.210 39 residues pruned to eliminate duplicates 6 1.916 1.630 0.288 0.495 1.000 1.000 CB 0.410 ? Z: 6 4.337 1.539 0.643 0.323 1.000 0.600 N 0.932 210 residues left after pruning, divided into chains as follows: A: 32 B: 50 C: 41 D: 16 E: 42 F: 10 G: 19 CC for partial structure against native data = 34.14 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.612, Connect. = 0.760 for dens.mod. cycle 1 = 0.300, Contrast = 0.696, Connect. = 0.777 for dens.mod. cycle 2 = 0.300, Contrast = 0.825, Connect. = 0.797 for dens.mod. cycle 3 = 0.300, Contrast = 0.844, Connect. = 0.798 for dens.mod. cycle 4 = 0.300, Contrast = 0.856, Connect. = 0.798 for dens.mod. cycle 5 = 0.300, Contrast = 0.860, Connect. = 0.799 for dens.mod. cycle 6 = 0.300, Contrast = 0.863, Connect. = 0.800 for dens.mod. cycle 7 = 0.300, Contrast = 0.864, Connect. = 0.801 for dens.mod. cycle 8 = 0.300, Contrast = 0.863, Connect. = 0.802 for dens.mod. cycle 9 = 0.300, Contrast = 0.863, Connect. = 0.803 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1073 peaks > 0.5 sigma used to seed fragment search Space for about 433 unique residues taking solvent into account 254 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 37.567 1.995 0.947 0.921 1.000 0.474 CB 1.561 B: 19 36.670 2.057 0.795 0.917 1.000 0.889 CB 1.651 19 residues pruned to eliminate duplicates C: 21 34.742 1.875 0.931 0.829 1.000 0.700 CA 1.616 21 residues pruned to eliminate duplicates D: 12 23.623 1.934 0.736 0.882 1.000 0.818 CB 1.535 12 residues pruned to eliminate duplicates E: 13 13.423 1.887 0.134 0.841 1.000 0.750 CB 1.351 F: 25 16.917 1.931 0.390 0.571 1.000 0.583 CB 1.201 G: 10 11.484 1.760 0.622 0.562 0.889 0.222 CB 1.421 H: 6 9.758 1.850 0.837 0.681 0.800 0.800 N 1.359 I: 24 16.157 1.991 0.579 0.449 0.826 0.522 CB 1.367 19 residues pruned to eliminate duplicates J: 16 19.979 1.978 0.503 0.917 0.933 0.867 CB 1.312 K: 32 26.525 1.950 0.600 0.616 0.903 0.742 CB 1.514 L: 28 17.688 1.852 0.585 0.554 0.926 0.667 CB 1.189 26 residues pruned to eliminate duplicates M: 6 2.660 1.648 0.293 0.296 0.600 0.400 N 1.169 N: 21 14.581 1.849 0.567 0.377 0.900 0.450 CB 1.426 13 residues pruned to eliminate duplicates O: 19 35.142 2.071 0.883 0.926 1.000 0.667 CB 1.489 19 residues pruned to eliminate duplicates P: 24 12.403 1.892 0.501 0.343 0.826 0.391 CB 1.307 24 residues pruned to eliminate duplicates Q: 51 26.969 1.906 0.543 0.584 0.900 0.560 CB 1.329 21 residues pruned to eliminate duplicates R: 49 21.203 1.863 0.605 0.479 0.854 0.583 CB 1.224 72 residues pruned to eliminate duplicates S: 36 22.652 1.890 0.591 0.519 0.886 0.629 CB 1.411 40 residues pruned to eliminate duplicates T: 14 11.619 1.850 0.085 0.803 1.000 0.769 CB 1.233 14 residues pruned to eliminate duplicates U: 8 7.561 1.836 0.929 0.460 0.857 0.571 CB 0.980 4 residues pruned to eliminate duplicates V: 14 21.805 1.836 0.750 0.859 1.000 0.769 CB 1.385 14 residues pruned to eliminate duplicates W: 26 16.198 1.909 0.429 0.601 0.880 0.600 CB 1.225 X: 6 15.966 1.902 0.793 0.769 1.000 0.800 CB 1.650 6 residues pruned to eliminate duplicates Y: 12 9.210 1.789 0.623 0.425 0.909 0.455 CB 1.137 12 residues pruned to eliminate duplicates Z: 43 19.124 1.896 0.533 0.510 0.833 0.548 CB 1.206 69 residues pruned to eliminate duplicates Z: 16 22.127 1.955 0.922 0.842 0.867 0.533 CB 1.307 16 residues pruned to eliminate duplicates Z: 20 22.979 1.801 0.852 0.828 0.947 0.737 CB 1.256 20 residues pruned to eliminate duplicates Z: 8 10.266 1.873 0.406 0.487 1.000 0.714 CB 1.493 8 residues pruned to eliminate duplicates Z: 29 19.112 1.907 0.739 0.446 0.786 0.464 CB 1.465 28 residues pruned to eliminate duplicates Z: 24 10.535 1.769 0.320 0.460 0.870 0.522 CB 1.127 Z: 13 17.608 1.946 0.502 0.927 1.000 0.917 CB 1.219 14 residues pruned to eliminate duplicates Z: 19 23.324 1.834 0.898 0.795 0.944 0.667 CB 1.291 20 residues pruned to eliminate duplicates Z: 11 12.181 1.923 0.578 0.564 0.900 0.600 CB 1.325 Z: 18 33.315 2.106 0.713 0.926 1.000 0.824 CB 1.571 18 residues pruned to eliminate duplicates Z: 15 9.937 1.699 0.522 0.435 0.857 0.500 CA 1.282 11 residues pruned to eliminate duplicates Z: 10 7.645 1.847 0.229 0.910 1.000 1.000 CB 0.797 Z: 14 17.959 1.907 0.575 0.917 1.000 0.923 CB 1.170 14 residues pruned to eliminate duplicates Z: 21 19.784 1.977 0.596 0.469 0.900 0.650 CB 1.608 21 residues pruned to eliminate duplicates Z: 16 20.690 1.946 0.499 0.846 0.933 0.733 CB 1.457 16 residues pruned to eliminate duplicates Z: 16 26.295 2.032 0.609 0.915 1.000 0.933 CB 1.467 16 residues pruned to eliminate duplicates Z: 12 3.875 1.730 0.150 0.281 0.818 0.636 CB 0.918 12 residues pruned to eliminate duplicates Z: 17 31.744 2.099 0.703 0.953 1.000 0.875 CB 1.528 17 residues pruned to eliminate duplicates Z: 12 16.966 1.972 0.494 0.898 1.000 0.909 CB 1.242 12 residues pruned to eliminate duplicates Z: 19 19.437 1.832 0.727 0.796 0.889 0.556 CB 1.257 19 residues pruned to eliminate duplicates Z: 8 6.234 1.500 0.997 0.535 0.714 0.429 CB 1.064 7 residues pruned to eliminate duplicates Z: 22 15.022 1.847 0.657 0.474 0.857 0.667 CB 1.283 22 residues pruned to eliminate duplicates Z: 17 6.433 1.685 0.268 0.296 0.750 0.562 CB 1.260 17 residues pruned to eliminate duplicates Z: 6 2.250 1.641 0.114 0.373 0.600 0.400 CB 1.052 Z: 35 36.180 2.068 0.798 0.714 1.000 0.765 CB 1.375 26 residues pruned to eliminate duplicates Z: 32 37.015 2.100 0.767 0.672 0.968 0.742 CB 1.581 35 residues pruned to eliminate duplicates Z: 15 13.778 1.856 0.642 0.814 0.929 0.714 CB 0.990 15 residues pruned to eliminate duplicates Z: 16 23.378 1.966 0.465 0.910 1.000 1.000 CB 1.487 16 residues pruned to eliminate duplicates Z: 14 20.914 1.958 0.670 0.879 1.000 1.000 CB 1.286 14 residues pruned to eliminate duplicates Z: 11 8.913 1.825 0.712 0.884 0.900 0.700 CB 0.724 10 residues pruned to eliminate duplicates Z: 21 23.195 1.986 0.765 0.667 0.900 0.650 CB 1.409 21 residues pruned to eliminate duplicates Z: 13 14.049 1.796 0.467 0.596 1.000 0.750 CB 1.404 14 residues pruned to eliminate duplicates Z: 35 35.971 2.064 0.854 0.699 1.000 0.706 CB 1.344 31 residues pruned to eliminate duplicates Z: 15 6.426 1.665 0.648 0.484 0.786 0.500 CB 0.810 Z: 16 20.651 1.941 0.449 0.924 1.000 0.933 CB 1.331 16 residues pruned to eliminate duplicates Z: 12 7.470 1.736 0.697 0.463 0.818 0.455 CB 0.970 3 residues pruned to eliminate duplicates Z: 19 23.719 1.812 0.886 0.817 0.944 0.833 CB 1.315 19 residues pruned to eliminate duplicates Z: 40 36.390 2.033 0.874 0.689 0.974 0.744 CB 1.320 33 residues pruned to eliminate duplicates Z: 13 18.752 1.916 0.582 0.928 1.000 0.833 CB 1.250 19 residues pruned to eliminate duplicates Z: 11 10.227 1.837 0.632 0.845 1.000 0.600 CB 0.802 11 residues pruned to eliminate duplicates Z: 13 7.502 1.839 0.389 0.519 0.833 0.417 CB 0.999 16 residues pruned to eliminate duplicates Z: 15 17.378 1.857 0.497 0.851 0.929 0.714 CB 1.331 15 residues pruned to eliminate duplicates Z: 11 10.325 1.778 0.549 0.573 0.900 0.800 CB 1.228 11 residues pruned to eliminate duplicates Z: 20 8.791 1.751 0.291 0.444 0.737 0.526 CB 1.283 14 residues pruned to eliminate duplicates Z: 13 8.446 1.901 0.580 0.321 0.833 0.417 CB 1.187 11 residues pruned to eliminate duplicates Z: 19 26.425 2.046 0.737 0.866 1.000 0.500 CB 1.282 19 residues pruned to eliminate duplicates Z: 7 3.280 1.615 0.307 0.329 0.833 0.667 CB 0.918 Z: 24 17.475 1.884 0.688 0.456 0.957 0.565 CB 1.252 25 residues pruned to eliminate duplicates Z: 34 37.617 2.065 0.821 0.679 0.970 0.697 CB 1.523 34 residues pruned to eliminate duplicates Z: 13 17.928 1.941 0.596 0.876 1.000 0.750 CB 1.214 13 residues pruned to eliminate duplicates Z: 12 13.311 1.855 0.438 0.560 1.000 0.727 N 1.420 7 residues pruned to eliminate duplicates Z: 16 27.428 2.022 0.764 0.903 1.000 0.800 CB 1.415 16 residues pruned to eliminate duplicates Z: 19 26.040 1.854 0.820 0.876 1.000 0.889 CB 1.322 19 residues pruned to eliminate duplicates Z: 19 17.394 2.013 0.381 0.483 0.944 0.722 CB 1.588 19 residues pruned to eliminate duplicates Z: 7 8.437 1.886 0.587 0.672 1.000 0.833 CB 0.982 Z: 16 28.465 1.969 0.950 0.891 1.000 0.733 CB 1.376 16 residues pruned to eliminate duplicates Z: 14 14.343 1.832 0.750 0.888 0.923 0.615 CB 0.968 14 residues pruned to eliminate duplicates Z: 36 34.164 2.034 0.888 0.690 0.943 0.686 CB 1.340 36 residues pruned to eliminate duplicates Z: 21 14.431 1.952 0.532 0.439 0.800 0.600 CB 1.437 21 residues pruned to eliminate duplicates Z: 20 36.887 2.026 0.951 0.913 1.000 0.789 CB 1.515 20 residues pruned to eliminate duplicates Z: 9 5.278 1.751 0.010 0.552 0.875 0.625 CB 1.146 9 residues pruned to eliminate duplicates Z: 16 26.770 2.012 0.745 0.919 1.000 0.800 CB 1.387 16 residues pruned to eliminate duplicates Z: 17 37.011 2.139 0.868 0.945 1.000 0.812 CB 1.602 17 residues pruned to eliminate duplicates Z: 16 8.252 1.705 0.329 0.470 0.800 0.333 CB 1.211 17 residues pruned to eliminate duplicates Z: 14 14.283 1.804 0.371 0.835 1.000 0.769 CB 1.200 14 residues pruned to eliminate duplicates Z: 23 24.748 1.943 0.850 0.706 0.955 0.409 CB 1.275 23 residues pruned to eliminate duplicates Z: 13 8.606 1.846 0.456 0.322 0.833 0.417 CB 1.349 13 residues pruned to eliminate duplicates Z: 20 22.936 1.810 0.755 0.837 1.000 0.632 CB 1.239 20 residues pruned to eliminate duplicates Z: 6 5.455 1.533 0.212 0.748 1.000 0.600 O 1.051 6 residues pruned to eliminate duplicates Z: 10 3.894 1.608 0.411 0.362 0.889 0.556 CB 0.746 Z: 11 11.837 1.916 0.589 0.931 1.000 1.000 CB 0.859 11 residues pruned to eliminate duplicates Z: 9 6.675 1.626 0.396 0.502 1.000 0.625 CB 1.038 9 residues pruned to eliminate duplicates Z: 14 17.539 1.934 0.659 0.847 0.923 0.923 CB 1.219 14 residues pruned to eliminate duplicates Z: 23 15.007 1.856 0.446 0.471 0.955 0.545 CB 1.286 23 residues pruned to eliminate duplicates Z: 16 21.172 1.924 0.355 0.935 1.000 0.933 CB 1.461 16 residues pruned to eliminate duplicates Z: 8 7.468 1.644 0.906 0.474 0.714 0.571 N 1.295 8 residues pruned to eliminate duplicates Z: 15 26.929 1.965 0.810 0.947 1.000 0.929 CB 1.399 15 residues pruned to eliminate duplicates Z: 14 16.669 1.857 0.582 0.875 1.000 0.846 CB 1.145 14 residues pruned to eliminate duplicates Z: 11 12.993 1.907 0.682 0.850 1.000 0.700 CB 0.948 11 residues pruned to eliminate duplicates Z: 12 15.323 1.834 0.466 0.826 0.909 0.818 CB 1.426 12 residues pruned to eliminate duplicates Z: 8 5.750 1.861 0.654 0.451 0.571 0.429 CB 1.299 Z: 20 31.801 2.017 0.655 0.878 1.000 0.842 CA 1.586 20 residues pruned to eliminate duplicates Z: 16 27.897 1.989 0.783 0.918 1.000 0.800 CB 1.433 16 residues pruned to eliminate duplicates Z: 10 9.131 1.627 0.699 0.597 0.889 0.667 N 1.130 10 residues pruned to eliminate duplicates Z: 13 15.992 1.933 0.345 0.913 1.000 1.000 CB 1.257 13 residues pruned to eliminate duplicates Z: 19 20.728 1.797 0.697 0.851 0.944 0.722 CB 1.255 19 residues pruned to eliminate duplicates Z: 8 6.438 1.757 0.575 0.390 0.857 0.286 CB 1.153 8 residues pruned to eliminate duplicates Z: 19 30.402 2.053 0.956 0.763 1.000 0.667 CB 1.412 19 residues pruned to eliminate duplicates Z: 20 22.612 1.791 0.705 0.831 1.000 0.684 CB 1.276 20 residues pruned to eliminate duplicates Z: 15 15.985 1.680 0.777 0.748 0.786 0.429 CB 1.459 15 residues pruned to eliminate duplicates Z: 6 4.854 1.745 0.311 0.291 1.000 0.600 CB 1.200 Z: 7 4.627 1.504 0.835 0.827 0.833 0.833 CB 0.619 Z: 33 13.655 1.701 0.484 0.444 0.812 0.469 CB 1.247 33 residues pruned to eliminate duplicates Z: 13 8.319 1.826 0.400 0.441 0.917 0.583 CB 1.090 13 residues pruned to eliminate duplicates Z: 14 17.633 1.902 0.501 0.896 1.000 0.769 CB 1.227 14 residues pruned to eliminate duplicates Z: 29 24.179 1.968 0.643 0.599 0.857 0.714 CB 1.500 29 residues pruned to eliminate duplicates Z: 11 8.845 1.877 0.839 0.790 0.900 0.600 CB 0.698 11 residues pruned to eliminate duplicates Z: 19 22.626 1.820 0.773 0.826 0.944 0.611 CB 1.320 19 residues pruned to eliminate duplicates Z: 12 3.838 1.444 0.200 0.404 0.636 0.455 C 1.161 Z: 10 10.175 1.876 0.469 0.630 0.889 0.667 CB 1.225 11 residues pruned to eliminate duplicates Z: 23 19.435 1.882 0.552 0.591 0.955 0.545 CB 1.362 23 residues pruned to eliminate duplicates Z: 7 2.222 1.573 0.458 0.581 0.833 0.333 CB 0.439 Z: 19 20.960 1.764 0.551 0.845 1.000 0.833 CB 1.343 19 residues pruned to eliminate duplicates Z: 6 2.924 1.118 0.888 0.743 0.800 0.600 N 0.623 Z: 15 14.602 1.765 0.493 0.880 0.929 0.857 CB 1.156 15 residues pruned to eliminate duplicates Z: 19 24.732 1.869 0.710 0.865 1.000 0.722 CB 1.336 19 residues pruned to eliminate duplicates Z: 12 11.620 1.780 0.341 0.893 1.000 0.909 CB 1.054 12 residues pruned to eliminate duplicates Z: 12 8.466 1.788 0.331 0.420 0.909 0.818 CB 1.283 12 residues pruned to eliminate duplicates Z: 18 30.582 2.105 0.536 0.929 1.000 0.941 CB 1.605 18 residues pruned to eliminate duplicates Z: 9 6.431 1.553 0.428 0.660 0.750 0.500 CB 1.178 8 residues pruned to eliminate duplicates Z: 11 11.696 1.734 0.744 0.820 1.000 0.700 CB 0.927 11 residues pruned to eliminate duplicates Z: 25 18.614 1.984 0.488 0.609 0.875 0.625 CB 1.327 25 residues pruned to eliminate duplicates 7 1.091 1.414 0.064 0.323 0.833 0.500 CB 0.432 ? Z: 6 3.101 1.437 0.492 0.382 0.800 0.400 CB 0.916 Z: 16 7.070 1.899 0.091 0.374 0.800 0.533 CB 1.259 16 residues pruned to eliminate duplicates Z: 14 16.581 1.821 0.663 0.873 0.923 0.769 CB 1.198 14 residues pruned to eliminate duplicates Z: 14 20.520 2.115 0.724 0.717 0.923 0.923 CB 1.390 14 residues pruned to eliminate duplicates Z: 10 8.392 1.652 0.755 0.448 0.778 0.667 CB 1.308 6 1.438 1.226 0.482 0.298 0.600 0.400 CB 0.739 ? Z: 9 4.676 1.529 0.697 0.410 0.625 0.500 CB 1.120 9 residues pruned to eliminate duplicates Z: 9 16.536 1.888 0.798 0.752 1.000 0.750 N 1.375 Z: 17 7.604 1.672 0.523 0.514 0.812 0.438 CB 0.906 17 residues pruned to eliminate duplicates Z: 10 5.389 1.781 0.565 0.856 1.000 0.667 CB 0.475 10 residues pruned to eliminate duplicates Z: 25 18.061 1.807 0.775 0.669 0.875 0.542 CB 1.123 25 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 21 28.272 1.837 0.742 0.871 0.950 0.800 CB 1.516 21 residues pruned to eliminate duplicates Z: 37 37.944 2.022 0.768 0.710 0.972 0.833 CB 1.503 35 residues pruned to eliminate duplicates Z: 19 34.361 2.048 0.698 0.901 1.000 0.722 CB 1.661 19 residues pruned to eliminate duplicates Z: 36 36.905 2.048 0.823 0.680 1.000 0.571 CB 1.417 36 residues pruned to eliminate duplicates Z: 32 35.552 2.109 0.719 0.675 1.000 0.710 CB 1.499 32 residues pruned to eliminate duplicates Z: 35 37.774 2.076 0.860 0.701 1.000 0.765 CB 1.397 36 residues pruned to eliminate duplicates Z: 19 35.654 2.074 0.923 0.942 1.000 0.556 CB 1.461 19 residues pruned to eliminate duplicates Z: 36 35.201 2.016 0.876 0.688 0.971 0.600 CB 1.363 36 residues pruned to eliminate duplicates Z: 32 36.027 2.102 0.826 0.762 0.968 0.645 CB 1.381 32 residues pruned to eliminate duplicates Z: 37 36.964 2.047 0.718 0.704 0.972 0.722 CB 1.497 36 residues pruned to eliminate duplicates Z: 17 37.504 2.140 0.869 0.939 1.000 0.688 CB 1.629 17 residues pruned to eliminate duplicates Z: 34 37.078 2.068 0.816 0.700 0.970 0.667 CB 1.477 34 residues pruned to eliminate duplicates Z: 35 31.496 2.058 0.767 0.671 0.912 0.529 CB 1.392 35 residues pruned to eliminate duplicates Z: 36 32.613 2.021 0.766 0.698 1.000 0.629 CB 1.289 36 residues pruned to eliminate duplicates Z: 34 32.694 2.062 0.757 0.643 0.909 0.667 CB 1.512 34 residues pruned to eliminate duplicates Z: 33 38.730 2.094 0.898 0.661 0.969 0.625 CB 1.532 33 residues pruned to eliminate duplicates Z: 36 35.914 2.043 0.824 0.707 0.971 0.714 CB 1.389 36 residues pruned to eliminate duplicates Z: 37 38.071 2.041 0.786 0.697 1.000 0.806 CB 1.453 37 residues pruned to eliminate duplicates Z: 33 34.598 2.082 0.787 0.645 0.969 0.688 CB 1.482 33 residues pruned to eliminate duplicates Z: 34 33.608 2.067 0.793 0.617 0.970 0.606 CB 1.458 34 residues pruned to eliminate duplicates Z: 34 29.140 2.031 0.797 0.642 0.939 0.727 CB 1.295 34 residues pruned to eliminate duplicates Z: 25 32.065 2.100 0.820 0.715 0.917 0.667 CB 1.536 25 residues pruned to eliminate duplicates Z: 37 37.390 2.030 0.813 0.722 0.972 0.750 CB 1.425 37 residues pruned to eliminate duplicates Z: 39 32.253 1.995 0.780 0.659 0.947 0.658 CB 1.343 39 residues pruned to eliminate duplicates Z: 35 29.052 2.025 0.505 0.652 0.941 0.735 CB 1.508 35 residues pruned to eliminate duplicates Z: 33 33.858 2.088 0.783 0.589 0.969 0.688 CB 1.525 30 residues pruned to eliminate duplicates Z: 6 2.982 1.466 0.633 0.424 1.000 0.600 CA 0.603 Z: 20 30.173 2.044 0.551 0.846 1.000 0.947 CA 1.622 20 residues pruned to eliminate duplicates Z: 12 19.903 1.959 0.642 0.896 1.000 1.000 CB 1.336 12 residues pruned to eliminate duplicates Z: 13 18.542 1.925 0.443 0.915 1.000 0.833 CB 1.362 13 residues pruned to eliminate duplicates Z: 13 17.804 1.945 0.354 0.924 1.000 0.833 CB 1.371 13 residues pruned to eliminate duplicates Z: 12 18.375 1.971 0.532 0.913 1.000 0.909 CB 1.298 12 residues pruned to eliminate duplicates Z: 14 17.441 1.922 0.599 0.833 1.000 0.769 CB 1.180 14 residues pruned to eliminate duplicates Z: 12 19.012 1.965 0.519 0.869 1.000 0.818 CB 1.404 12 residues pruned to eliminate duplicates Z: 13 19.474 2.007 0.455 0.848 1.000 0.833 CB 1.427 14 residues pruned to eliminate duplicates Z: 15 16.209 1.836 0.472 0.850 0.929 0.786 CB 1.278 14 residues pruned to eliminate duplicates Z: 15 16.445 1.778 0.607 0.867 0.929 0.714 CB 1.212 15 residues pruned to eliminate duplicates Z: 14 20.175 1.879 1.012 0.822 0.923 0.538 CB 1.212 14 residues pruned to eliminate duplicates Z: 15 16.060 1.859 0.871 0.829 0.857 0.571 CB 1.083 15 residues pruned to eliminate duplicates Z: 15 15.338 1.839 0.856 0.772 0.857 0.357 CB 1.101 15 residues pruned to eliminate duplicates Z: 14 20.115 1.894 1.228 0.811 0.923 0.385 CB 1.092 15 residues pruned to eliminate duplicates Z: 6 3.503 1.419 0.514 0.380 0.800 0.400 O 1.035 6 residues pruned to eliminate duplicates Z: 21 10.930 1.782 0.360 0.350 0.900 0.500 CB 1.318 21 residues pruned to eliminate duplicates Z: 31 13.218 1.761 0.467 0.411 0.867 0.533 CB 1.183 31 residues pruned to eliminate duplicates Z: 49 25.949 1.908 0.518 0.575 0.896 0.667 CB 1.343 49 residues pruned to eliminate duplicates Z: 51 26.085 1.917 0.569 0.604 0.880 0.580 CB 1.263 51 residues pruned to eliminate duplicates Z: 31 17.181 1.824 0.740 0.511 0.867 0.633 CB 1.128 30 residues pruned to eliminate duplicates Z: 8 7.901 1.567 0.728 0.482 1.000 0.571 CB 1.124 Z: 15 8.742 1.851 -0.078 0.855 0.857 0.786 CB 1.179 15 residues pruned to eliminate duplicates Z: 40 20.907 1.875 0.597 0.618 0.846 0.564 CB 1.182 48 residues pruned to eliminate duplicates Z: 34 18.520 1.836 0.674 0.549 0.879 0.545 CB 1.137 34 residues pruned to eliminate duplicates Z: 12 11.725 1.902 0.106 0.871 0.909 0.818 CB 1.349 12 residues pruned to eliminate duplicates Z: 24 19.442 1.967 0.463 0.642 0.870 0.696 CB 1.419 24 residues pruned to eliminate duplicates Z: 12 11.190 1.862 0.273 0.659 0.909 0.636 CB 1.350 12 residues pruned to eliminate duplicates Z: 23 18.891 1.999 0.434 0.637 0.864 0.682 CB 1.431 23 residues pruned to eliminate duplicates Z: 24 22.536 1.995 0.612 0.630 0.870 0.652 CB 1.487 24 residues pruned to eliminate duplicates Z: 18 19.230 2.005 0.880 0.596 0.824 0.353 CB 1.371 18 residues pruned to eliminate duplicates Z: 16 23.842 2.081 0.755 0.727 1.000 0.800 CB 1.374 16 residues pruned to eliminate duplicates Z: 19 17.806 1.981 0.613 0.533 0.889 0.611 CB 1.429 19 residues pruned to eliminate duplicates Z: 18 20.850 2.062 0.862 0.603 0.882 0.529 CB 1.353 18 residues pruned to eliminate duplicates Z: 38 23.230 1.919 0.582 0.520 0.838 0.514 CB 1.471 38 residues pruned to eliminate duplicates Z: 18 19.440 2.082 0.505 0.656 0.941 0.765 CB 1.383 18 residues pruned to eliminate duplicates Z: 42 21.645 1.896 0.574 0.478 0.878 0.561 CB 1.319 42 residues pruned to eliminate duplicates Z: 20 16.488 1.939 0.539 0.574 0.895 0.632 CB 1.319 20 residues pruned to eliminate duplicates Z: 20 19.167 1.952 0.689 0.603 0.895 0.737 CB 1.352 20 residues pruned to eliminate duplicates Z: 15 24.532 2.141 0.885 0.647 0.929 0.643 CB 1.525 15 residues pruned to eliminate duplicates Z: 18 23.815 2.093 0.866 0.636 0.882 0.765 CB 1.476 18 residues pruned to eliminate duplicates Z: 20 22.047 2.033 0.667 0.619 0.947 0.684 CB 1.409 20 residues pruned to eliminate duplicates Z: 12 6.200 1.820 0.208 0.376 0.818 0.455 CB 1.187 12 residues pruned to eliminate duplicates Z: 13 7.960 1.860 0.492 0.375 0.833 0.583 CB 1.136 13 residues pruned to eliminate duplicates Z: 13 5.310 1.633 0.214 0.287 0.833 0.500 CB 1.180 13 residues pruned to eliminate duplicates Z: 10 7.780 1.963 0.282 0.540 1.000 0.556 CB 0.991 10 residues pruned to eliminate duplicates Z: 31 13.879 1.854 0.621 0.421 0.833 0.400 CB 1.099 31 residues pruned to eliminate duplicates Z: 32 13.764 1.819 0.605 0.566 0.839 0.516 CB 0.947 31 residues pruned to eliminate duplicates Z: 6 7.509 1.742 0.489 0.854 1.000 0.800 CB 0.956 6 residues pruned to eliminate duplicates Z: 39 14.874 1.842 0.484 0.423 0.789 0.553 CB 1.211 39 residues pruned to eliminate duplicates Z: 23 10.359 1.735 0.517 0.465 0.909 0.545 CB 0.956 23 residues pruned to eliminate duplicates Z: 23 7.179 1.813 0.470 0.252 0.727 0.409 CB 1.050 23 residues pruned to eliminate duplicates Z: 23 13.839 1.850 0.707 0.431 0.818 0.682 CB 1.227 23 residues pruned to eliminate duplicates Z: 20 11.064 1.906 0.472 0.468 0.737 0.421 CB 1.269 20 residues pruned to eliminate duplicates Z: 24 11.781 1.913 0.381 0.575 0.826 0.609 CB 1.048 24 residues pruned to eliminate duplicates Z: 11 6.560 1.848 0.504 0.586 0.700 0.500 CB 0.982 11 residues pruned to eliminate duplicates Z: 23 13.115 1.909 0.416 0.602 0.864 0.727 CB 1.088 23 residues pruned to eliminate duplicates Z: 11 11.756 1.937 0.363 0.732 0.900 0.600 CB 1.271 11 residues pruned to eliminate duplicates Z: 24 16.167 1.896 0.396 0.528 0.826 0.609 CB 1.500 27 residues pruned to eliminate duplicates Z: 11 13.160 1.896 0.737 0.919 0.900 0.800 CB 0.989 11 residues pruned to eliminate duplicates Z: 24 21.677 1.991 0.525 0.699 1.000 0.783 CB 1.242 23 residues pruned to eliminate duplicates Z: 10 10.602 1.853 0.633 0.928 1.000 1.000 CB 0.818 10 residues pruned to eliminate duplicates Z: 41 17.838 1.897 0.515 0.503 0.875 0.575 CB 1.118 41 residues pruned to eliminate duplicates Z: 26 19.757 1.920 0.549 0.579 0.960 0.760 CB 1.282 26 residues pruned to eliminate duplicates Z: 22 17.801 1.917 0.518 0.572 0.952 0.667 CB 1.307 22 residues pruned to eliminate duplicates Z: 27 17.760 1.950 0.570 0.644 0.846 0.615 CB 1.175 24 residues pruned to eliminate duplicates Z: 6 9.864 1.932 0.814 0.398 1.000 0.800 CB 1.402 6 residues pruned to eliminate duplicates Z: 28 23.084 1.979 0.625 0.665 0.926 0.667 CB 1.281 27 residues pruned to eliminate duplicates Z: 7 5.498 1.702 0.610 0.431 1.000 0.667 N 0.880 7 residues pruned to eliminate duplicates Z: 40 19.170 1.918 0.554 0.522 0.872 0.615 CB 1.156 40 residues pruned to eliminate duplicates Z: 24 19.943 1.991 0.586 0.670 0.913 0.652 CB 1.232 24 residues pruned to eliminate duplicates Z: 41 17.106 1.896 0.418 0.506 0.850 0.625 CB 1.176 41 residues pruned to eliminate duplicates Z: 27 20.099 1.967 0.572 0.640 0.885 0.731 CB 1.264 27 residues pruned to eliminate duplicates Z: 29 18.683 1.916 0.483 0.608 0.929 0.643 CB 1.208 29 residues pruned to eliminate duplicates Z: 48 18.427 1.837 0.505 0.463 0.894 0.511 CB 1.130 48 residues pruned to eliminate duplicates Z: 31 15.891 1.876 0.403 0.553 0.933 0.633 CB 1.121 31 residues pruned to eliminate duplicates Z: 32 18.811 1.912 0.647 0.530 0.871 0.613 CB 1.196 32 residues pruned to eliminate duplicates Z: 21 20.105 1.939 0.655 0.728 0.900 0.750 CB 1.268 21 residues pruned to eliminate duplicates Z: 15 19.043 1.960 0.499 0.859 1.000 0.786 CB 1.275 15 residues pruned to eliminate duplicates Z: 16 21.037 1.940 0.829 0.830 0.933 0.800 CB 1.234 16 residues pruned to eliminate duplicates Z: 16 22.910 1.985 0.761 0.878 0.933 0.600 CB 1.315 16 residues pruned to eliminate duplicates Z: 19 12.810 1.835 0.597 0.531 0.778 0.611 CB 1.286 16 residues pruned to eliminate duplicates Z: 16 27.148 1.987 0.658 0.889 1.000 0.800 CB 1.533 16 residues pruned to eliminate duplicates Z: 16 21.972 1.968 0.858 0.797 0.867 0.733 CB 1.380 16 residues pruned to eliminate duplicates Z: 51 35.146 1.961 0.822 0.677 0.980 0.660 CB 1.206 68 residues pruned to eliminate duplicates Z: 17 20.329 1.921 0.570 0.884 0.938 0.750 CB 1.298 17 residues pruned to eliminate duplicates Z: 55 41.366 1.968 0.864 0.709 0.963 0.667 CB 1.319 55 residues pruned to eliminate duplicates Z: 15 20.910 1.968 0.597 0.906 1.000 0.786 CB 1.265 15 residues pruned to eliminate duplicates Z: 16 21.937 1.968 0.740 0.882 0.933 0.867 CB 1.282 17 residues pruned to eliminate duplicates Z: 17 22.983 1.864 0.740 0.881 1.000 0.688 CB 1.283 15 residues pruned to eliminate duplicates Z: 15 29.519 2.058 0.917 0.909 1.000 0.714 CB 1.419 17 residues pruned to eliminate duplicates Z: 6 4.237 1.507 0.424 0.459 0.800 0.800 N 1.151 Z: 11 9.025 1.639 0.372 0.563 0.900 0.700 CA 1.326 8 residues pruned to eliminate duplicates Z: 13 9.855 1.597 0.144 0.803 0.917 0.917 CB 1.304 13 residues pruned to eliminate duplicates Z: 15 9.106 1.742 0.252 0.457 0.857 0.714 CB 1.360 12 residues pruned to eliminate duplicates Z: 14 16.472 1.771 0.424 0.851 1.000 0.846 CB 1.341 14 residues pruned to eliminate duplicates Z: 11 8.111 1.711 0.195 0.610 1.000 0.700 CB 1.130 11 residues pruned to eliminate duplicates Z: 34 21.877 1.895 0.510 0.513 0.909 0.545 CB 1.445 34 residues pruned to eliminate duplicates Z: 33 23.936 1.911 0.619 0.557 0.906 0.531 CB 1.428 33 residues pruned to eliminate duplicates Z: 24 20.650 1.762 0.718 0.647 0.957 0.565 CB 1.296 24 residues pruned to eliminate duplicates Z: 43 19.096 1.788 0.566 0.474 0.833 0.524 CB 1.296 43 residues pruned to eliminate duplicates Z: 37 21.418 1.868 0.605 0.517 0.833 0.556 CB 1.405 37 residues pruned to eliminate duplicates Z: 34 22.403 1.882 0.572 0.572 0.939 0.667 CB 1.309 34 residues pruned to eliminate duplicates Z: 21 20.859 1.710 0.736 0.702 1.000 0.400 CB 1.307 21 residues pruned to eliminate duplicates Z: 17 13.461 1.709 0.636 0.613 0.938 0.625 CB 1.153 17 residues pruned to eliminate duplicates Z: 33 27.431 1.908 0.731 0.563 0.969 0.594 CB 1.425 38 residues pruned to eliminate duplicates Z: 18 25.783 1.903 0.903 0.841 0.941 0.647 CB 1.369 18 residues pruned to eliminate duplicates Z: 32 23.797 1.926 0.707 0.563 0.903 0.710 CB 1.354 32 residues pruned to eliminate duplicates Z: 34 21.823 1.862 0.616 0.554 0.879 0.545 CB 1.363 34 residues pruned to eliminate duplicates Z: 35 20.956 1.881 0.513 0.520 0.853 0.588 CB 1.452 35 residues pruned to eliminate duplicates Z: 32 24.669 1.960 0.653 0.571 0.871 0.710 CB 1.465 32 residues pruned to eliminate duplicates Z: 36 22.461 1.892 0.558 0.548 0.886 0.600 CB 1.387 33 residues pruned to eliminate duplicates Z: 11 9.932 1.673 0.682 0.533 0.900 0.500 CB 1.201 11 residues pruned to eliminate duplicates Z: 17 15.717 2.017 0.556 0.355 0.938 0.562 CB 1.562 17 residues pruned to eliminate duplicates Z: 32 27.094 1.959 0.671 0.590 0.903 0.645 CB 1.510 35 residues pruned to eliminate duplicates Z: 6 4.822 1.606 0.669 0.171 1.000 0.600 CA 1.198 6 residues pruned to eliminate duplicates Z: 31 25.036 1.967 0.607 0.576 0.867 0.667 CB 1.551 31 residues pruned to eliminate duplicates Z: 35 23.664 1.870 0.599 0.544 0.912 0.618 CB 1.425 35 residues pruned to eliminate duplicates Z: 34 23.646 1.878 0.536 0.544 0.970 0.606 CB 1.409 34 residues pruned to eliminate duplicates Z: 36 23.694 1.842 0.608 0.590 0.914 0.629 CB 1.357 36 residues pruned to eliminate duplicates Z: 34 22.803 1.856 0.707 0.567 0.818 0.576 CB 1.436 34 residues pruned to eliminate duplicates Z: 19 16.192 1.955 0.655 0.456 0.778 0.444 CB 1.586 19 residues pruned to eliminate duplicates Z: 33 27.607 1.919 0.600 0.620 0.938 0.688 CB 1.514 33 residues pruned to eliminate duplicates Z: 6 2.431 1.160 1.022 0.389 0.800 0.600 O 0.652 6 residues pruned to eliminate duplicates Z: 12 10.129 1.854 0.621 0.524 0.818 0.636 CB 1.214 12 residues pruned to eliminate duplicates Z: 10 10.551 1.928 0.482 0.528 1.000 0.556 CB 1.198 10 residues pruned to eliminate duplicates Z: 15 9.674 1.761 0.615 0.458 0.857 0.571 CB 1.107 15 residues pruned to eliminate duplicates Z: 23 15.396 1.969 0.585 0.392 0.773 0.409 CB 1.526 23 residues pruned to eliminate duplicates Z: 16 9.500 1.833 0.346 0.280 0.933 0.400 CB 1.366 16 residues pruned to eliminate duplicates Z: 20 15.403 1.953 0.500 0.443 0.895 0.526 CB 1.429 20 residues pruned to eliminate duplicates Z: 23 8.566 1.762 0.213 0.309 0.864 0.273 CB 1.223 23 residues pruned to eliminate duplicates Z: 25 11.637 1.868 0.470 0.289 0.833 0.458 CB 1.314 25 residues pruned to eliminate duplicates Z: 23 14.727 1.932 0.600 0.332 0.818 0.455 CB 1.492 23 residues pruned to eliminate duplicates Z: 20 19.641 2.002 0.749 0.462 0.842 0.474 CB 1.588 20 residues pruned to eliminate duplicates Z: 22 16.887 1.927 0.680 0.423 0.857 0.619 CB 1.438 22 residues pruned to eliminate duplicates Z: 22 14.263 1.923 0.633 0.413 0.762 0.476 CB 1.425 22 residues pruned to eliminate duplicates Z: 20 18.773 1.986 0.719 0.422 0.895 0.526 CB 1.529 19 residues pruned to eliminate duplicates Z: 6 3.341 1.602 0.733 0.295 0.600 0.600 N 1.129 6 residues pruned to eliminate duplicates Z: 21 14.397 1.862 0.691 0.366 0.800 0.350 CB 1.477 21 residues pruned to eliminate duplicates Z: 11 14.167 1.922 0.929 0.448 0.900 0.600 N 1.417 11 residues pruned to eliminate duplicates Z: 24 14.872 1.890 0.724 0.325 0.870 0.522 CB 1.327 24 residues pruned to eliminate duplicates Z: 10 13.242 2.016 1.215 0.440 0.778 0.667 CB 1.352 10 residues pruned to eliminate duplicates 220 residues left after pruning, divided into chains as follows: A: 13 B: 50 C: 53 D: 38 E: 66 CC for partial structure against native data = 35.34 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.619, Connect. = 0.761 for dens.mod. cycle 1 = 0.300, Contrast = 0.700, Connect. = 0.777 for dens.mod. cycle 2 = 0.300, Contrast = 0.821, Connect. = 0.799 for dens.mod. cycle 3 = 0.300, Contrast = 0.835, Connect. = 0.799 for dens.mod. cycle 4 = 0.300, Contrast = 0.845, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 0.847, Connect. = 0.800 for dens.mod. cycle 6 = 0.300, Contrast = 0.849, Connect. = 0.801 for dens.mod. cycle 7 = 0.300, Contrast = 0.850, Connect. = 0.801 for dens.mod. cycle 8 = 0.300, Contrast = 0.849, Connect. = 0.802 for dens.mod. cycle 9 = 0.300, Contrast = 0.849, Connect. = 0.802 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1064 peaks > 0.5 sigma used to seed fragment search Space for about 433 unique residues taking solvent into account 249 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 31.834 1.946 1.020 0.857 0.944 0.611 CB 1.489 B: 19 37.189 2.118 0.955 0.927 1.000 0.556 CB 1.484 19 residues pruned to eliminate duplicates C: 18 32.689 2.104 0.885 0.894 0.941 0.765 CB 1.523 18 residues pruned to eliminate duplicates D: 18 40.991 2.125 0.881 0.923 1.000 0.824 CA 1.748 17 residues pruned to eliminate duplicates E: 17 30.923 2.129 0.913 0.941 1.000 0.688 CB 1.317 18 residues pruned to eliminate duplicates F: 26 17.323 1.880 0.515 0.605 1.000 0.600 CB 1.101 G: 23 15.172 1.934 0.477 0.421 0.818 0.409 CB 1.503 H: 18 33.617 2.114 0.680 0.905 1.000 0.824 CB 1.634 18 residues pruned to eliminate duplicates I: 32 18.788 1.849 0.680 0.565 0.806 0.645 CB 1.264 26 residues pruned to eliminate duplicates J: 20 13.245 1.918 0.596 0.499 0.789 0.474 CB 1.258 K: 46 25.205 1.923 0.711 0.594 0.889 0.578 CB 1.174 20 residues pruned to eliminate duplicates L: 21 17.330 1.864 0.692 0.641 0.900 0.700 CB 1.196 21 residues pruned to eliminate duplicates M: 17 21.998 1.913 0.585 0.843 1.000 0.625 CB 1.350 N: 15 26.944 1.986 0.896 0.899 1.000 0.786 CB 1.367 17 residues pruned to eliminate duplicates O: 31 22.259 1.890 0.514 0.619 0.900 0.700 CB 1.411 32 residues pruned to eliminate duplicates P: 15 12.358 1.756 0.446 0.837 1.000 0.643 CB 0.972 15 residues pruned to eliminate duplicates Q: 26 16.375 1.884 0.379 0.593 1.000 0.680 CB 1.153 R: 17 29.129 2.136 0.400 0.934 1.000 1.000 CB 1.698 17 residues pruned to eliminate duplicates S: 24 19.013 1.977 0.451 0.711 0.957 0.739 CB 1.194 26 residues pruned to eliminate duplicates T: 20 30.784 2.007 0.614 0.932 1.000 0.947 CB 1.522 20 residues pruned to eliminate duplicates U: 18 12.912 1.982 0.736 0.411 0.706 0.647 CB 1.415 18 residues pruned to eliminate duplicates V: 6 5.120 1.590 0.666 0.423 0.800 0.800 CB 1.171 W: 20 17.446 1.890 0.522 0.474 0.895 0.421 CB 1.597 20 residues pruned to eliminate duplicates X: 18 35.226 2.145 0.912 0.914 0.941 0.765 CB 1.565 18 residues pruned to eliminate duplicates Y: 18 31.585 2.096 0.592 0.929 1.000 0.882 CB 1.607 18 residues pruned to eliminate duplicates Z: 19 32.807 2.054 0.889 0.879 0.944 0.667 CB 1.530 20 residues pruned to eliminate duplicates Z: 25 11.756 1.856 0.348 0.566 0.833 0.500 CB 1.079 25 residues pruned to eliminate duplicates Z: 34 23.400 1.871 0.635 0.605 0.879 0.576 CB 1.371 33 residues pruned to eliminate duplicates Z: 6 4.175 1.757 0.788 0.402 0.800 0.600 CB 0.824 Z: 14 13.086 1.756 0.650 0.557 1.000 0.846 CB 1.185 5 residues pruned to eliminate duplicates Z: 16 20.683 1.907 0.497 0.889 1.000 0.867 CB 1.347 16 residues pruned to eliminate duplicates Z: 19 20.359 1.800 0.680 0.884 1.000 0.889 CB 1.146 20 residues pruned to eliminate duplicates Z: 14 9.394 1.844 0.323 0.347 0.923 0.462 CB 1.365 14 residues pruned to eliminate duplicates Z: 12 11.801 1.863 0.426 0.557 0.909 0.545 CB 1.394 Z: 12 11.665 1.906 0.532 0.827 0.909 0.727 CB 0.999 12 residues pruned to eliminate duplicates Z: 19 22.634 1.780 0.861 0.823 0.944 0.667 CB 1.289 19 residues pruned to eliminate duplicates Z: 23 20.915 1.936 0.629 0.452 0.955 0.545 CB 1.556 23 residues pruned to eliminate duplicates Z: 8 14.700 1.835 0.787 0.844 1.000 0.857 CA 1.261 8 residues pruned to eliminate duplicates Z: 19 18.148 1.740 0.720 0.850 0.944 0.833 CB 1.121 19 residues pruned to eliminate duplicates Z: 13 12.454 1.917 0.137 0.905 1.000 0.750 CB 1.174 13 residues pruned to eliminate duplicates Z: 16 20.603 1.895 0.661 0.911 0.933 0.800 CB 1.284 16 residues pruned to eliminate duplicates Z: 9 9.230 1.816 0.240 0.683 1.000 0.625 CB 1.224 Z: 6 3.398 1.777 -0.137 0.439 0.800 0.400 CB 1.319 6 residues pruned to eliminate duplicates Z: 17 22.998 1.967 0.753 0.926 1.000 0.812 CB 1.170 16 residues pruned to eliminate duplicates Z: 14 6.769 1.695 0.563 0.370 0.615 0.385 CB 1.324 14 residues pruned to eliminate duplicates Z: 25 14.798 1.818 0.485 0.489 0.833 0.583 CB 1.357 25 residues pruned to eliminate duplicates Z: 10 8.395 1.837 0.560 0.829 0.667 0.667 CB 1.102 10 residues pruned to eliminate duplicates Z: 15 20.072 1.795 0.690 0.872 1.000 0.857 CB 1.289 15 residues pruned to eliminate duplicates Z: 12 16.377 1.794 0.650 0.842 1.000 0.727 CB 1.243 12 residues pruned to eliminate duplicates Z: 23 15.514 1.826 0.566 0.408 0.909 0.682 CB 1.402 23 residues pruned to eliminate duplicates Z: 16 27.414 1.966 0.883 0.911 1.000 0.933 CB 1.355 16 residues pruned to eliminate duplicates Z: 7 5.556 1.864 0.280 0.537 0.833 0.667 CB 1.099 Z: 15 25.939 2.011 0.989 0.878 0.929 0.786 CB 1.355 15 residues pruned to eliminate duplicates Z: 10 7.621 1.833 0.453 0.821 0.778 0.556 CB 0.928 10 residues pruned to eliminate duplicates Z: 16 20.083 1.912 0.748 0.830 0.933 0.733 CB 1.250 16 residues pruned to eliminate duplicates Z: 32 30.591 2.088 0.375 0.744 0.968 0.903 CB 1.590 32 residues pruned to eliminate duplicates Z: 12 9.733 1.614 0.837 0.548 0.818 0.727 CB 1.155 Z: 16 17.622 1.766 0.720 0.830 0.933 0.800 CB 1.207 16 residues pruned to eliminate duplicates Z: 12 17.167 1.749 0.717 0.893 1.000 0.818 CB 1.237 11 residues pruned to eliminate duplicates Z: 15 10.740 1.849 0.411 0.352 0.929 0.429 CB 1.390 14 residues pruned to eliminate duplicates Z: 19 34.927 2.086 0.616 0.909 1.000 0.944 CA 1.733 19 residues pruned to eliminate duplicates Z: 20 10.823 1.778 0.403 0.471 0.737 0.474 O 1.392 20 residues pruned to eliminate duplicates Z: 8 11.256 1.817 0.826 0.654 1.000 0.714 CB 1.111 Z: 16 12.660 1.662 0.582 0.852 1.000 0.800 CB 0.920 16 residues pruned to eliminate duplicates Z: 14 18.793 1.849 0.746 0.899 1.000 0.846 CB 1.154 14 residues pruned to eliminate duplicates Z: 14 16.637 1.807 0.556 0.890 1.000 0.923 CB 1.180 14 residues pruned to eliminate duplicates Z: 8 9.305 1.658 0.190 0.886 1.000 1.000 N 1.286 8 residues pruned to eliminate duplicates Z: 7 7.136 1.703 0.559 0.559 0.833 0.667 O 1.244 Z: 16 26.086 1.988 0.919 0.916 0.933 0.867 CB 1.336 16 residues pruned to eliminate duplicates Z: 18 32.659 2.041 0.702 0.908 1.000 0.882 CB 1.620 18 residues pruned to eliminate duplicates Z: 21 25.223 1.725 1.081 0.803 1.000 0.550 CB 1.206 21 residues pruned to eliminate duplicates Z: 17 20.140 1.882 0.922 0.872 1.000 0.625 CB 1.014 17 residues pruned to eliminate duplicates Z: 36 36.869 2.021 0.812 0.701 0.943 0.686 CB 1.504 27 residues pruned to eliminate duplicates Z: 14 7.548 1.768 0.243 0.448 0.846 0.692 CB 1.187 14 residues pruned to eliminate duplicates Z: 14 6.704 1.705 0.441 0.417 0.846 0.462 CB 0.975 Z: 36 37.891 2.056 0.835 0.738 1.000 0.800 CB 1.372 36 residues pruned to eliminate duplicates Z: 11 11.904 1.548 0.341 0.844 1.000 0.700 O 1.349 11 residues pruned to eliminate duplicates Z: 19 14.951 1.753 0.701 0.807 0.889 0.778 CB 1.017 19 residues pruned to eliminate duplicates Z: 19 21.228 1.800 0.628 0.852 0.944 0.667 CB 1.337 19 residues pruned to eliminate duplicates Z: 12 13.894 1.721 0.708 0.646 1.000 0.727 CB 1.244 12 residues pruned to eliminate duplicates Z: 12 11.707 1.881 0.360 0.506 0.909 0.455 CB 1.508 12 residues pruned to eliminate duplicates Z: 30 20.819 1.976 0.573 0.476 0.897 0.552 CB 1.421 30 residues pruned to eliminate duplicates Z: 15 19.206 1.983 0.769 0.887 0.857 0.714 CB 1.230 15 residues pruned to eliminate duplicates Z: 8 9.501 1.692 0.531 0.855 1.000 0.857 CB 1.023 Z: 19 31.393 2.027 0.574 0.906 0.944 0.889 CB 1.746 19 residues pruned to eliminate duplicates Z: 16 17.087 1.693 0.801 0.847 0.933 0.733 CB 1.151 16 residues pruned to eliminate duplicates Z: 34 37.661 2.085 0.843 0.735 1.000 0.667 CB 1.381 35 residues pruned to eliminate duplicates Z: 7 6.222 1.574 0.399 0.829 1.000 0.667 CB 0.868 7 residues pruned to eliminate duplicates Z: 11 8.931 1.670 0.358 0.859 1.000 0.700 CB 0.917 11 residues pruned to eliminate duplicates Z: 15 13.498 1.713 0.653 0.849 0.929 0.643 CB 1.017 15 residues pruned to eliminate duplicates Z: 15 13.224 1.904 0.345 0.904 0.929 0.714 CB 1.058 14 residues pruned to eliminate duplicates Z: 20 20.832 1.764 0.653 0.874 1.000 0.842 CB 1.193 20 residues pruned to eliminate duplicates Z: 19 9.294 1.727 0.405 0.358 0.833 0.500 CB 1.263 17 residues pruned to eliminate duplicates Z: 7 2.934 1.781 -0.155 0.547 0.667 0.333 CB 1.140 Z: 26 15.230 1.770 0.595 0.602 0.840 0.560 CB 1.165 26 residues pruned to eliminate duplicates Z: 8 4.450 1.613 0.446 0.334 0.714 0.571 CB 1.211 Z: 19 36.931 2.068 0.760 0.913 1.000 0.833 CA 1.693 19 residues pruned to eliminate duplicates Z: 6 6.254 1.640 0.656 0.801 1.000 0.800 CB 0.792 6 residues pruned to eliminate duplicates Z: 6 4.390 1.647 0.791 0.428 0.800 0.600 O 0.896 Z: 24 25.955 2.007 0.860 0.690 0.870 0.609 CB 1.401 24 residues pruned to eliminate duplicates Z: 15 9.008 1.665 0.270 0.759 0.857 0.571 CB 1.054 15 residues pruned to eliminate duplicates Z: 13 7.211 1.659 0.567 0.287 0.750 0.500 CB 1.357 13 residues pruned to eliminate duplicates Z: 9 7.179 1.695 0.302 0.512 1.000 0.625 CB 1.136 Z: 14 11.082 1.748 0.494 0.492 0.923 0.462 CA 1.286 16 residues pruned to eliminate duplicates Z: 32 12.155 1.717 0.416 0.475 0.935 0.613 CB 0.984 18 residues pruned to eliminate duplicates Z: 13 7.118 1.902 0.521 0.422 0.750 0.417 CB 1.026 13 residues pruned to eliminate duplicates Z: 24 17.981 1.902 0.598 0.599 0.913 0.609 CB 1.230 24 residues pruned to eliminate duplicates Z: 8 7.715 1.812 0.263 0.506 1.000 0.571 CB 1.268 16 residues pruned to eliminate duplicates Z: 19 17.539 1.780 0.581 0.837 0.889 0.833 CB 1.235 19 residues pruned to eliminate duplicates Z: 6 2.423 1.578 1.013 0.388 0.400 0.400 N 0.960 Z: 11 4.285 1.709 0.068 0.227 0.700 0.300 CB 1.458 11 residues pruned to eliminate duplicates 6 1.311 1.320 0.346 0.290 0.800 0.400 CB 0.522 ? Z: 13 7.947 1.880 0.284 0.481 1.000 0.667 CB 0.969 13 residues pruned to eliminate duplicates 6 1.673 1.730 0.089 0.498 0.800 0.600 CB 0.498 ? Z: 10 6.114 1.546 0.419 0.452 0.778 0.667 N 1.255 Z: 9 2.413 1.655 0.235 0.527 0.750 0.500 CB 0.542 9 residues pruned to eliminate duplicates Z: 9 11.899 1.739 0.301 0.879 1.000 0.750 CB 1.349 9 residues pruned to eliminate duplicates Z: 10 11.161 1.824 0.477 0.892 1.000 0.667 CB 0.992 10 residues pruned to eliminate duplicates Z: 7 5.921 1.786 0.361 0.477 0.833 0.667 CA 1.221 Z: 10 5.577 1.678 0.325 0.870 0.889 0.778 CB 0.687 Z: 19 11.760 1.915 0.296 0.423 0.889 0.667 CB 1.362 19 residues pruned to eliminate duplicates Z: 18 11.656 1.793 0.416 0.526 0.941 0.706 CB 1.154 18 residues pruned to eliminate duplicates Z: 18 38.744 2.145 0.815 0.931 1.000 0.941 CB 1.686 18 residues pruned to eliminate duplicates Z: 27 14.897 1.841 0.436 0.469 0.846 0.538 CB 1.348 27 residues pruned to eliminate duplicates Z: 10 6.268 1.664 0.969 0.346 0.667 0.556 CB 1.130 Z: 37 21.032 1.779 0.684 0.457 0.889 0.528 CB 1.376 40 residues pruned to eliminate duplicates Z: 19 8.210 1.817 0.404 0.436 0.889 0.667 CB 0.912 19 residues pruned to eliminate duplicates Z: 8 3.685 1.472 0.295 0.306 0.857 0.714 CB 1.058 Z: 19 12.123 1.811 0.495 0.611 0.833 0.500 CB 1.141 19 residues pruned to eliminate duplicates Z: 15 12.828 1.797 0.485 0.421 1.000 0.571 CB 1.394 15 residues pruned to eliminate duplicates Z: 14 19.650 1.893 0.717 0.882 1.000 0.846 CB 1.213 14 residues pruned to eliminate duplicates Z: 24 10.374 1.793 0.327 0.364 0.783 0.435 CB 1.344 24 residues pruned to eliminate duplicates Z: 11 16.819 1.764 0.733 0.882 1.000 1.000 CB 1.258 11 residues pruned to eliminate duplicates Z: 15 4.832 1.711 0.296 0.363 0.786 0.357 CB 0.859 Z: 16 11.126 1.711 0.452 0.742 0.800 0.400 CB 1.163 16 residues pruned to eliminate duplicates Z: 11 7.589 1.779 0.232 0.521 0.800 0.500 O 1.340 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.797 1.433 0.281 0.442 1.000 0.400 CA 0.723 Z: 7 8.696 1.751 0.694 0.660 0.833 0.500 CB 1.238 7 residues pruned to eliminate duplicates Z: 8 4.934 1.500 0.475 0.682 0.857 0.429 CB 0.832 8 residues pruned to eliminate duplicates Z: 10 6.840 1.680 0.466 0.519 0.778 0.111 CB 1.168 9 residues pruned to eliminate duplicates Z: 8 8.003 1.598 0.320 0.791 1.000 0.286 CB 1.110 8 residues pruned to eliminate duplicates Z: 26 12.297 1.840 0.543 0.520 0.920 0.720 CB 0.923 26 residues pruned to eliminate duplicates Z: 22 12.856 1.827 0.559 0.519 0.905 0.667 CB 1.068 22 residues pruned to eliminate duplicates Z: 12 7.876 1.408 0.455 0.787 0.909 0.636 CB 0.990 12 residues pruned to eliminate duplicates Z: 21 12.133 1.837 0.491 0.525 0.950 0.700 CB 1.017 21 residues pruned to eliminate duplicates Z: 21 11.361 1.834 0.544 0.551 0.850 0.550 CB 1.004 21 residues pruned to eliminate duplicates Z: 20 10.464 1.760 0.405 0.534 0.895 0.632 CB 1.049 20 residues pruned to eliminate duplicates Z: 21 9.988 1.738 0.685 0.517 0.850 0.650 CB 0.882 21 residues pruned to eliminate duplicates Z: 18 10.584 1.728 0.522 0.521 0.882 0.412 CB 1.084 18 residues pruned to eliminate duplicates Z: 39 14.675 1.803 0.502 0.540 0.868 0.658 CB 0.973 39 residues pruned to eliminate duplicates Z: 8 5.804 1.631 0.215 0.497 1.000 0.571 CB 1.111 8 residues pruned to eliminate duplicates Z: 23 11.159 1.741 0.665 0.474 0.818 0.455 CB 1.029 23 residues pruned to eliminate duplicates Z: 16 8.361 1.823 0.556 0.411 0.933 0.733 CB 0.895 16 residues pruned to eliminate duplicates Z: 23 13.270 1.808 0.639 0.522 0.955 0.636 CB 0.979 23 residues pruned to eliminate duplicates Z: 16 9.741 1.859 0.597 0.443 0.933 0.667 CB 0.963 16 residues pruned to eliminate duplicates Z: 15 7.381 1.831 0.554 0.374 0.786 0.571 CB 1.009 15 residues pruned to eliminate duplicates Z: 24 8.739 1.824 0.463 0.436 0.783 0.304 CB 0.932 24 residues pruned to eliminate duplicates Z: 48 17.198 1.827 0.481 0.470 0.872 0.660 CB 1.097 48 residues pruned to eliminate duplicates Z: 25 8.144 1.813 0.461 0.325 0.708 0.542 CB 1.074 25 residues pruned to eliminate duplicates Z: 13 8.344 1.781 0.574 0.612 0.833 0.750 CB 0.928 13 residues pruned to eliminate duplicates Z: 14 6.926 1.803 0.473 0.533 0.846 0.615 CB 0.827 14 residues pruned to eliminate duplicates Z: 11 11.362 1.880 0.576 0.719 0.900 0.700 CB 1.106 11 residues pruned to eliminate duplicates Z: 27 12.647 1.862 0.572 0.474 0.846 0.692 CB 1.028 27 residues pruned to eliminate duplicates Z: 12 10.582 1.865 0.396 0.645 0.909 0.727 CB 1.177 12 residues pruned to eliminate duplicates Z: 21 15.697 1.834 0.569 0.435 0.950 0.550 CB 1.374 21 residues pruned to eliminate duplicates Z: 12 9.013 1.774 0.216 0.757 0.818 0.727 CB 1.225 12 residues pruned to eliminate duplicates Z: 29 12.032 1.809 0.429 0.554 0.857 0.571 CB 0.973 29 residues pruned to eliminate duplicates Z: 48 18.863 1.836 0.533 0.491 0.872 0.574 CB 1.131 50 residues pruned to eliminate duplicates Z: 10 10.352 1.831 0.724 0.884 1.000 0.556 CB 0.790 10 residues pruned to eliminate duplicates Z: 18 12.170 1.838 0.481 0.648 0.882 0.471 CB 1.071 18 residues pruned to eliminate duplicates Z: 23 11.704 1.811 0.444 0.516 0.909 0.591 CB 1.033 23 residues pruned to eliminate duplicates Z: 24 17.485 1.927 0.431 0.624 1.000 0.522 CB 1.176 24 residues pruned to eliminate duplicates Z: 25 17.852 1.912 0.629 0.563 0.958 0.667 CB 1.149 25 residues pruned to eliminate duplicates Z: 22 14.020 1.864 0.471 0.566 0.952 0.619 CB 1.100 22 residues pruned to eliminate duplicates Z: 26 13.657 1.847 0.493 0.468 0.880 0.560 CB 1.163 26 residues pruned to eliminate duplicates Z: 46 17.900 1.876 0.435 0.524 0.867 0.600 CB 1.118 46 residues pruned to eliminate duplicates Z: 42 19.928 1.872 0.671 0.498 0.902 0.610 CB 1.104 40 residues pruned to eliminate duplicates Z: 6 5.014 1.613 0.378 0.596 1.000 1.000 N 0.921 Z: 6 3.013 1.565 0.389 0.402 0.800 0.800 CA 0.859 Z: 8 6.647 1.640 0.597 0.557 0.714 0.571 CA 1.271 4 residues pruned to eliminate duplicates Z: 6 5.537 1.556 0.633 0.303 1.000 0.600 CB 1.214 6 residues pruned to eliminate duplicates Z: 15 11.717 1.860 0.615 0.433 0.857 0.500 CB 1.304 15 residues pruned to eliminate duplicates Z: 35 39.648 2.104 0.769 0.692 1.000 0.853 CB 1.533 35 residues pruned to eliminate duplicates Z: 20 33.329 2.052 0.649 0.812 1.000 0.789 CA 1.722 20 residues pruned to eliminate duplicates Z: 37 32.381 2.067 0.666 0.688 0.889 0.750 CB 1.484 37 residues pruned to eliminate duplicates Z: 51 35.192 1.998 0.651 0.614 0.940 0.680 CB 1.441 46 residues pruned to eliminate duplicates Z: 18 36.414 2.133 0.731 0.932 1.000 0.765 CB 1.671 18 residues pruned to eliminate duplicates Z: 37 37.925 2.010 0.753 0.709 1.000 0.750 CB 1.484 53 residues pruned to eliminate duplicates Z: 19 38.911 2.043 0.833 0.917 1.000 0.944 CB 1.729 19 residues pruned to eliminate duplicates Z: 38 33.697 2.020 0.723 0.696 0.973 0.676 CB 1.367 38 residues pruned to eliminate duplicates Z: 32 38.833 2.127 0.814 0.712 1.000 0.677 CB 1.491 29 residues pruned to eliminate duplicates Z: 20 34.555 2.013 0.706 0.898 1.000 0.737 CA 1.651 20 residues pruned to eliminate duplicates Z: 32 40.022 2.126 0.808 0.697 1.000 0.677 CB 1.562 32 residues pruned to eliminate duplicates Z: 35 39.762 2.092 0.790 0.748 0.971 0.794 CB 1.504 35 residues pruned to eliminate duplicates Z: 19 36.628 2.121 0.905 0.920 1.000 0.889 CB 1.505 19 residues pruned to eliminate duplicates Z: 38 35.661 2.025 0.907 0.691 0.919 0.676 CB 1.388 38 residues pruned to eliminate duplicates Z: 38 34.800 2.054 0.867 0.696 0.919 0.703 CB 1.358 38 residues pruned to eliminate duplicates Z: 52 35.585 1.998 0.688 0.702 0.902 0.745 CB 1.363 55 residues pruned to eliminate duplicates Z: 18 41.709 2.160 1.004 0.929 1.000 0.941 CB 1.636 18 residues pruned to eliminate duplicates Z: 38 39.496 2.053 0.825 0.715 0.919 0.703 CB 1.552 38 residues pruned to eliminate duplicates Z: 20 37.721 2.183 0.914 0.824 1.000 0.789 CB 1.565 20 residues pruned to eliminate duplicates Z: 36 39.034 2.094 0.825 0.694 0.971 0.771 CB 1.489 36 residues pruned to eliminate duplicates Z: 34 42.020 2.121 1.018 0.717 0.970 0.818 CB 1.448 34 residues pruned to eliminate duplicates Z: 34 35.521 2.084 0.938 0.684 0.939 0.636 CB 1.377 34 residues pruned to eliminate duplicates Z: 38 36.717 2.053 0.810 0.714 0.973 0.649 CB 1.375 38 residues pruned to eliminate duplicates Z: 36 38.213 2.044 0.901 0.718 0.971 0.657 CB 1.405 36 residues pruned to eliminate duplicates Z: 36 41.277 2.103 0.844 0.718 1.000 0.829 CB 1.478 36 residues pruned to eliminate duplicates Z: 36 39.615 2.093 0.961 0.728 0.943 0.800 CB 1.409 36 residues pruned to eliminate duplicates Z: 36 39.247 2.055 0.873 0.720 0.971 0.629 CB 1.454 36 residues pruned to eliminate duplicates Z: 51 40.599 2.051 0.687 0.702 0.960 0.760 CB 1.438 51 residues pruned to eliminate duplicates Z: 50 35.779 2.042 0.675 0.677 0.898 0.694 CB 1.415 50 residues pruned to eliminate duplicates Z: 53 39.230 2.032 0.647 0.733 0.962 0.615 CB 1.371 53 residues pruned to eliminate duplicates Z: 53 38.446 2.010 0.686 0.675 0.962 0.519 CB 1.393 53 residues pruned to eliminate duplicates Z: 16 19.504 1.983 0.568 0.887 0.933 0.667 CB 1.251 16 residues pruned to eliminate duplicates Z: 45 30.380 2.045 0.581 0.665 0.932 0.682 CB 1.305 45 residues pruned to eliminate duplicates Z: 17 24.308 1.976 0.737 0.867 1.000 0.875 CB 1.295 17 residues pruned to eliminate duplicates Z: 13 17.950 1.983 0.647 0.782 1.000 0.750 CB 1.237 13 residues pruned to eliminate duplicates Z: 19 15.774 1.934 0.444 0.666 0.944 0.556 CB 1.209 19 residues pruned to eliminate duplicates Z: 51 41.930 2.036 0.778 0.730 0.980 0.800 CB 1.359 52 residues pruned to eliminate duplicates Z: 16 20.470 1.884 0.699 0.856 0.933 0.667 CB 1.305 14 residues pruned to eliminate duplicates Z: 16 26.481 1.965 0.759 0.909 1.000 0.867 CB 1.404 15 residues pruned to eliminate duplicates Z: 16 22.110 1.961 0.909 0.923 1.000 0.800 CB 1.071 16 residues pruned to eliminate duplicates Z: 29 20.454 1.916 0.729 0.584 0.821 0.571 CB 1.310 38 residues pruned to eliminate duplicates Z: 54 41.940 2.026 0.762 0.738 0.943 0.736 CB 1.381 54 residues pruned to eliminate duplicates Z: 21 19.802 1.931 0.729 0.717 0.900 0.700 CB 1.211 21 residues pruned to eliminate duplicates Z: 17 23.149 1.983 0.992 0.826 0.875 0.625 CB 1.263 17 residues pruned to eliminate duplicates Z: 17 20.364 1.981 0.752 0.850 0.875 0.750 CB 1.242 17 residues pruned to eliminate duplicates Z: 9 7.152 1.487 0.433 0.407 1.000 0.625 O 1.309 5 residues pruned to eliminate duplicates Z: 6 10.224 1.640 0.918 0.592 1.000 0.400 CB 1.331 Z: 7 7.065 1.552 0.529 0.492 1.000 0.500 N 1.226 7 residues pruned to eliminate duplicates Z: 16 6.034 1.424 0.357 0.275 0.867 0.200 N 1.201 19 residues pruned to eliminate duplicates Z: 22 15.956 1.663 0.442 0.738 0.952 0.667 CB 1.231 22 residues pruned to eliminate duplicates Z: 13 7.124 1.604 0.355 0.442 0.917 0.667 CB 1.095 13 residues pruned to eliminate duplicates Z: 13 8.963 1.689 0.512 0.489 0.833 0.583 CB 1.230 13 residues pruned to eliminate duplicates Z: 28 16.758 1.835 0.547 0.443 0.926 0.444 CB 1.301 29 residues pruned to eliminate duplicates Z: 20 22.148 1.716 0.878 0.801 0.947 0.684 CB 1.280 20 residues pruned to eliminate duplicates Z: 19 14.895 1.760 0.694 0.701 0.889 0.556 CB 1.103 19 residues pruned to eliminate duplicates Z: 37 15.386 1.781 0.324 0.408 0.861 0.444 CB 1.392 37 residues pruned to eliminate duplicates Z: 8 9.541 1.791 0.612 0.622 0.857 0.714 CA 1.299 8 residues pruned to eliminate duplicates Z: 31 21.478 1.883 0.556 0.592 0.867 0.633 CB 1.414 31 residues pruned to eliminate duplicates Z: 24 19.008 1.819 0.639 0.584 0.913 0.696 CB 1.342 24 residues pruned to eliminate duplicates Z: 29 20.908 1.914 0.486 0.573 0.893 0.643 CB 1.450 29 residues pruned to eliminate duplicates Z: 16 14.391 1.801 0.403 0.698 1.000 0.667 CA 1.228 16 residues pruned to eliminate duplicates Z: 18 16.423 1.788 0.465 0.758 0.941 0.824 CB 1.284 18 residues pruned to eliminate duplicates Z: 17 10.533 1.795 0.373 0.334 0.938 0.625 CB 1.367 17 residues pruned to eliminate duplicates Z: 15 14.407 1.930 0.544 0.464 0.929 0.571 CB 1.444 15 residues pruned to eliminate duplicates Z: 22 15.726 1.896 0.445 0.423 0.905 0.571 CB 1.499 22 residues pruned to eliminate duplicates Z: 25 15.193 1.763 0.560 0.450 0.875 0.542 CB 1.357 21 residues pruned to eliminate duplicates Z: 10 5.249 1.585 0.497 0.552 0.667 0.556 CB 1.051 10 residues pruned to eliminate duplicates Z: 32 19.826 1.848 0.554 0.540 0.903 0.613 CB 1.321 32 residues pruned to eliminate duplicates Z: 18 14.430 1.933 0.538 0.374 0.882 0.588 CB 1.527 18 residues pruned to eliminate duplicates Z: 12 8.573 1.914 0.443 0.369 0.909 0.727 CB 1.184 12 residues pruned to eliminate duplicates Z: 22 18.035 1.895 0.570 0.424 1.000 0.619 CB 1.432 22 residues pruned to eliminate duplicates Z: 24 14.086 1.881 0.525 0.365 0.826 0.522 CB 1.434 24 residues pruned to eliminate duplicates Z: 22 15.422 1.920 0.457 0.461 0.857 0.524 CB 1.462 21 residues pruned to eliminate duplicates Z: 6 3.893 1.542 0.619 0.276 0.800 0.400 CA 1.123 6 residues pruned to eliminate duplicates Z: 31 21.730 1.873 0.639 0.569 0.867 0.700 CB 1.396 31 residues pruned to eliminate duplicates Z: 12 13.049 1.845 0.673 0.635 0.727 0.545 CB 1.545 12 residues pruned to eliminate duplicates Z: 30 26.932 1.903 0.676 0.610 0.966 0.724 CB 1.464 31 residues pruned to eliminate duplicates Z: 6 7.092 1.410 0.482 0.846 1.000 0.600 CB 1.127 5 residues pruned to eliminate duplicates Z: 8 4.283 1.231 0.423 0.719 0.857 0.571 CB 0.884 8 residues pruned to eliminate duplicates Z: 13 19.149 1.909 0.543 0.891 1.000 0.750 CB 1.349 13 residues pruned to eliminate duplicates Z: 28 16.258 1.769 0.474 0.556 0.889 0.481 CB 1.278 28 residues pruned to eliminate duplicates Z: 16 12.265 1.826 0.592 0.719 0.867 0.733 CB 1.032 16 residues pruned to eliminate duplicates Z: 15 16.134 1.816 0.742 0.791 0.929 0.571 CB 1.137 15 residues pruned to eliminate duplicates Z: 15 14.839 1.838 0.658 0.765 0.857 0.714 CB 1.201 15 residues pruned to eliminate duplicates Z: 46 23.644 1.941 0.461 0.539 0.911 0.578 CB 1.312 46 residues pruned to eliminate duplicates Z: 16 12.833 1.836 0.764 0.749 0.867 0.400 CB 0.945 16 residues pruned to eliminate duplicates Z: 15 12.705 1.879 0.832 0.802 0.714 0.571 CB 1.061 15 residues pruned to eliminate duplicates Z: 28 17.155 1.852 0.612 0.524 0.889 0.593 CB 1.215 28 residues pruned to eliminate duplicates Z: 14 15.893 1.875 0.671 0.812 0.923 0.538 CB 1.161 14 residues pruned to eliminate duplicates Z: 14 17.009 1.880 0.695 0.794 0.923 0.462 CB 1.240 14 residues pruned to eliminate duplicates Z: 47 26.783 1.938 0.470 0.630 0.913 0.565 CB 1.344 47 residues pruned to eliminate duplicates Z: 29 16.871 1.865 0.508 0.521 0.893 0.500 CB 1.243 28 residues pruned to eliminate duplicates Z: 6 2.782 1.448 0.486 0.100 0.800 0.600 O 1.204 6 residues pruned to eliminate duplicates Z: 28 18.604 1.878 0.628 0.545 0.889 0.556 CB 1.260 28 residues pruned to eliminate duplicates Z: 6 5.486 1.443 0.542 0.437 1.000 0.600 N 1.176 6 residues pruned to eliminate duplicates Z: 14 8.463 1.891 0.245 0.285 0.846 0.385 CB 1.501 14 residues pruned to eliminate duplicates Z: 25 13.219 1.820 0.504 0.415 0.875 0.583 CB 1.231 25 residues pruned to eliminate duplicates Z: 33 16.485 1.822 0.569 0.491 0.875 0.531 CB 1.176 33 residues pruned to eliminate duplicates Z: 47 22.849 1.896 0.501 0.621 0.870 0.478 CB 1.215 48 residues pruned to eliminate duplicates Z: 19 13.262 1.796 0.414 0.759 0.889 0.611 CB 1.099 19 residues pruned to eliminate duplicates Z: 19 8.151 1.835 0.297 0.279 0.722 0.389 CB 1.436 19 residues pruned to eliminate duplicates Z: 35 15.079 1.771 0.632 0.491 0.794 0.353 CB 1.137 35 residues pruned to eliminate duplicates Z: 15 10.456 1.682 0.422 0.541 0.857 0.500 CB 1.309 Z: 14 16.515 1.873 0.378 0.877 1.000 0.846 CB 1.289 29 residues pruned to eliminate duplicates Z: 22 20.458 1.981 0.508 0.694 0.905 0.667 CB 1.384 22 residues pruned to eliminate duplicates Z: 21 26.144 1.984 0.718 0.747 1.000 0.800 CB 1.376 26 residues pruned to eliminate duplicates Z: 13 16.761 1.886 0.520 0.806 1.000 0.833 CB 1.293 13 residues pruned to eliminate duplicates Z: 30 23.609 1.920 0.757 0.591 0.897 0.586 CB 1.329 21 residues pruned to eliminate duplicates Z: 13 18.950 1.901 0.795 0.862 1.000 0.583 CB 1.176 13 residues pruned to eliminate duplicates Z: 50 21.481 1.866 0.633 0.512 0.837 0.531 CB 1.189 50 residues pruned to eliminate duplicates Z: 20 16.481 1.958 0.417 0.694 0.895 0.684 CB 1.275 20 residues pruned to eliminate duplicates Z: 20 22.174 2.013 0.557 0.760 1.000 0.789 CB 1.289 20 residues pruned to eliminate duplicates Z: 17 17.556 2.037 0.602 0.685 0.938 0.688 CB 1.211 17 residues pruned to eliminate duplicates Z: 20 17.846 2.004 0.548 0.584 0.947 0.526 CB 1.286 20 residues pruned to eliminate duplicates Z: 41 23.327 1.971 0.647 0.489 0.850 0.550 CB 1.351 41 residues pruned to eliminate duplicates Z: 20 23.245 2.024 0.598 0.743 1.000 0.789 CB 1.327 20 residues pruned to eliminate duplicates Z: 13 13.342 2.001 0.694 0.531 0.833 0.500 CB 1.323 13 residues pruned to eliminate duplicates Z: 40 20.718 1.935 0.553 0.421 0.872 0.590 CB 1.375 40 residues pruned to eliminate duplicates Z: 44 25.995 1.948 0.662 0.520 0.930 0.558 CB 1.290 44 residues pruned to eliminate duplicates Z: 50 25.748 1.860 0.607 0.607 0.918 0.633 CB 1.211 49 residues pruned to eliminate duplicates Z: 6 2.478 1.677 0.005 0.229 1.000 0.600 CA 0.901 6 residues pruned to eliminate duplicates Z: 20 15.589 1.997 0.400 0.375 0.895 0.579 CB 1.633 20 residues pruned to eliminate duplicates Z: 22 16.651 1.954 0.555 0.447 0.905 0.524 CB 1.395 22 residues pruned to eliminate duplicates Z: 22 15.942 1.951 0.494 0.427 0.857 0.524 CB 1.502 22 residues pruned to eliminate duplicates Z: 22 14.940 1.873 0.563 0.391 0.857 0.381 CB 1.457 22 residues pruned to eliminate duplicates Z: 17 17.938 2.017 0.716 0.436 0.875 0.500 CB 1.582 17 residues pruned to eliminate duplicates Z: 22 17.719 1.950 0.675 0.420 0.857 0.333 CB 1.502 22 residues pruned to eliminate duplicates Z: 24 15.287 1.908 0.538 0.381 0.870 0.348 CB 1.418 24 residues pruned to eliminate duplicates Z: 21 12.978 1.912 0.645 0.308 0.800 0.400 CB 1.428 21 residues pruned to eliminate duplicates Z: 34 18.090 1.888 0.634 0.382 0.848 0.364 CB 1.364 34 residues pruned to eliminate duplicates Z: 23 17.337 1.885 0.638 0.378 0.909 0.500 CB 1.500 23 residues pruned to eliminate duplicates Z: 23 18.343 1.926 0.603 0.428 0.909 0.591 CB 1.501 23 residues pruned to eliminate duplicates Z: 23 19.217 1.921 0.690 0.444 0.909 0.455 CB 1.471 24 residues pruned to eliminate duplicates 212 residues left after pruning, divided into chains as follows: A: 8 B: 54 C: 46 D: 40 E: 56 F: 8 CC for partial structure against native data = 33.21 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.589, Connect. = 0.757 for dens.mod. cycle 1 = 0.300, Contrast = 0.672, Connect. = 0.776 for dens.mod. cycle 2 = 0.300, Contrast = 0.800, Connect. = 0.798 for dens.mod. cycle 3 = 0.300, Contrast = 0.823, Connect. = 0.799 for dens.mod. cycle 4 = 0.300, Contrast = 0.839, Connect. = 0.800 for dens.mod. cycle 5 = 0.300, Contrast = 0.844, Connect. = 0.800 for dens.mod. cycle 6 = 0.300, Contrast = 0.849, Connect. = 0.801 for dens.mod. cycle 7 = 0.300, Contrast = 0.851, Connect. = 0.802 for dens.mod. cycle 8 = 0.300, Contrast = 0.852, Connect. = 0.803 for dens.mod. cycle 9 TimeTaking 47.85