null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:40:44 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: ./1vjv-2.7-parrot-hancs/1vjv-2.7-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vjv-2.7-parrot-hancs/1vjv-2.7-parrot-hancs.ins Phases from ./1vjv-2.7-parrot-hancs/1vjv-2.7-parrot-hancs.phi Native data from ./1vjv-2.7-parrot-hancs/1vjv-2.7-parrot-hancs.hkl Listing output to ./1vjv-2.7-parrot-hancs/1vjv-2.7-parrot-hancs.lst Phases output to ./1vjv-2.7-parrot-hancs/1vjv-2.7-parrot-hancs.phs Poly-Ala trace output to ./1vjv-2.7-parrot-hancs/1vjv-2.7-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 12832 Reflections read from file ./1vjv-2.7-parrot-hancs/1vjv-2.7-parrot-hancs.phi 12832 Reflections read from file ./1vjv-2.7-parrot-hancs/1vjv-2.7-parrot-hancs.hkl 12832 Unique data, highest resolution = 2.653 Angstroms Anisotropic scaling: intensities multiplied by -0.001908h^2 +0.000461k^2 +0.000230l^2 +0.000000kl +0.000000hl +0.000000hk 257 Reflections with d > 2.853 and 0 in range 2.853 > d > 2.653 added Density sharpening factor set to 0.00 Fourier grid = 64 x 128 x 31 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.752 = 0.300, Contrast = 0.476, Connect. = 0.678 for dens.mod. cycle 1 = 0.300, Contrast = 0.542, Connect. = 0.687 for dens.mod. cycle 2 = 0.300, Contrast = 0.607, Connect. = 0.706 for dens.mod. cycle 3 = 0.300, Contrast = 0.620, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.626, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.629, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.630, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.631, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.632, Connect. = 0.718 for dens.mod. cycle 9 = 0.300, Contrast = 0.632, Connect. = 0.719 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1070 peaks > 0.5 sigma used to seed fragment search Space for about 477 unique residues taking solvent into account 276 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 14.376 1.828 0.611 0.550 0.923 0.538 CB 1.397 B: 12 12.188 1.852 0.531 0.526 1.000 0.545 CB 1.263 12 residues pruned to eliminate duplicates C: 15 12.283 1.752 0.765 0.453 0.929 0.786 CB 1.200 D: 19 8.859 1.529 0.578 0.409 0.889 0.500 CB 1.071 E: 30 15.282 1.798 0.949 0.401 0.862 0.483 CB 1.043 F: 19 23.606 1.668 1.041 0.895 0.944 0.833 CB 1.240 G: 12 10.853 1.807 0.627 0.525 0.909 0.545 CB 1.195 11 residues pruned to eliminate duplicates H: 12 14.502 1.543 0.800 0.834 0.909 0.636 O 1.298 I: 29 21.069 1.644 0.655 0.856 0.929 0.750 CB 1.162 J: 7 8.354 1.794 0.590 0.506 1.000 0.833 CB 1.189 4 residues pruned to eliminate duplicates K: 11 21.815 1.951 0.889 0.902 1.000 0.900 CB 1.335 L: 12 6.037 1.640 0.332 0.283 0.909 0.455 N 1.170 12 residues pruned to eliminate duplicates M: 12 20.067 1.890 0.848 0.872 1.000 0.818 CB 1.263 12 residues pruned to eliminate duplicates N: 17 30.323 1.861 0.969 0.916 1.000 0.875 CB 1.461 17 residues pruned to eliminate duplicates O: 18 17.750 1.655 0.766 0.905 0.882 0.588 CB 1.188 18 residues pruned to eliminate duplicates P: 19 23.150 1.756 0.802 0.831 0.889 0.667 CB 1.457 19 residues pruned to eliminate duplicates Q: 9 12.062 1.749 0.751 0.729 0.875 0.750 CB 1.294 R: 19 12.971 1.657 1.198 0.409 0.889 0.556 CB 1.039 17 residues pruned to eliminate duplicates S: 12 4.506 1.757 0.374 0.244 0.727 0.455 CB 1.041 12 residues pruned to eliminate duplicates T: 19 11.100 1.811 0.889 0.407 0.889 0.556 CB 0.948 19 residues pruned to eliminate duplicates U: 12 17.241 1.899 0.568 0.852 0.909 0.818 CB 1.421 12 residues pruned to eliminate duplicates V: 15 14.338 1.802 0.838 0.494 0.929 0.714 CB 1.253 14 residues pruned to eliminate duplicates W: 12 16.404 1.686 0.790 0.926 1.000 0.818 CB 1.150 12 residues pruned to eliminate duplicates X: 14 6.923 1.636 0.208 0.476 0.846 0.692 CB 1.176 Y: 55 22.706 1.672 0.622 0.552 0.926 0.537 CB 1.170 37 residues pruned to eliminate duplicates Z: 8 5.339 1.729 0.774 0.614 0.857 0.714 CB 0.689 8 residues pruned to eliminate duplicates Z: 11 9.460 1.583 0.724 0.598 1.000 0.800 CB 0.998 Z: 13 24.391 1.913 0.863 0.890 1.000 0.833 CB 1.422 11 residues pruned to eliminate duplicates Z: 14 15.174 1.593 0.514 0.912 1.000 0.923 CB 1.236 14 residues pruned to eliminate duplicates Z: 17 10.980 1.740 0.472 0.448 0.875 0.500 CB 1.292 16 residues pruned to eliminate duplicates Z: 15 8.122 1.698 0.271 0.535 0.786 0.571 N 1.237 16 residues pruned to eliminate duplicates Z: 13 15.838 1.910 0.410 0.890 0.917 0.917 CB 1.333 13 residues pruned to eliminate duplicates Z: 18 27.373 1.731 0.933 0.939 1.000 1.000 CA 1.379 18 residues pruned to eliminate duplicates Z: 13 4.546 1.456 0.454 0.339 0.750 0.500 CB 0.986 Z: 11 6.728 1.681 0.300 0.396 0.900 0.600 CB 1.207 Z: 18 23.184 1.778 0.499 0.936 1.000 1.000 CB 1.469 18 residues pruned to eliminate duplicates Z: 16 16.919 1.562 0.612 0.863 1.000 0.800 CB 1.272 16 residues pruned to eliminate duplicates Z: 8 7.177 1.686 0.514 0.845 0.857 0.714 CB 0.922 Z: 13 7.470 1.610 0.428 0.399 0.833 0.500 N 1.252 11 residues pruned to eliminate duplicates Z: 18 15.613 1.682 0.556 0.783 0.882 0.765 CB 1.278 Z: 12 6.458 1.403 0.461 0.759 0.818 0.455 CB 0.922 12 residues pruned to eliminate duplicates Z: 16 15.590 1.735 0.890 0.502 1.000 0.667 CB 1.225 16 residues pruned to eliminate duplicates Z: 13 6.605 1.576 0.176 0.376 1.000 0.667 CB 1.175 13 residues pruned to eliminate duplicates Z: 8 6.487 1.531 0.987 0.473 0.714 0.571 O 1.159 Z: 17 18.208 1.781 0.633 0.897 0.938 0.875 CB 1.195 17 residues pruned to eliminate duplicates Z: 12 19.368 1.716 0.631 0.931 1.000 0.818 CB 1.458 12 residues pruned to eliminate duplicates Z: 9 9.139 1.608 0.960 0.544 0.750 0.625 CB 1.310 Z: 7 7.299 1.717 0.763 0.556 0.667 0.500 O 1.398 Z: 13 7.589 1.545 0.604 0.338 0.833 0.500 C 1.266 Z: 10 7.616 1.695 0.631 0.458 1.000 0.667 CB 0.959 10 residues pruned to eliminate duplicates Z: 19 18.492 1.653 0.532 0.915 1.000 0.889 CB 1.217 Z: 22 16.627 1.608 0.594 0.864 0.905 0.619 CB 1.148 21 residues pruned to eliminate duplicates Z: 10 20.902 1.847 0.952 0.903 1.000 1.000 CB 1.377 16 residues pruned to eliminate duplicates Z: 18 14.156 1.611 0.402 0.890 1.000 0.882 CB 1.094 18 residues pruned to eliminate duplicates Z: 9 11.902 1.648 0.687 0.859 1.000 0.500 CB 1.114 9 residues pruned to eliminate duplicates Z: 16 25.124 1.888 0.816 0.907 1.000 0.667 CB 1.345 16 residues pruned to eliminate duplicates Z: 27 21.916 1.635 0.785 0.849 0.923 0.385 CB 1.182 28 residues pruned to eliminate duplicates Z: 10 8.656 1.681 0.520 0.423 1.000 0.889 CB 1.222 10 residues pruned to eliminate duplicates Z: 18 16.056 1.600 0.394 0.920 1.000 0.882 CB 1.229 18 residues pruned to eliminate duplicates Z: 8 3.951 1.672 -0.103 0.450 0.857 0.429 CB 1.223 Z: 7 8.059 1.758 0.531 0.536 0.833 0.833 CB 1.416 7 residues pruned to eliminate duplicates Z: 6 7.622 1.676 0.220 0.844 1.000 0.600 CB 1.240 Z: 11 6.255 1.645 0.397 0.241 0.900 0.500 CB 1.290 11 residues pruned to eliminate duplicates Z: 8 5.844 1.683 0.554 0.374 0.714 0.571 N 1.352 8 residues pruned to eliminate duplicates Z: 10 7.766 1.556 0.479 0.839 0.889 0.556 CB 0.946 8 residues pruned to eliminate duplicates Z: 7 3.947 1.551 0.617 0.572 0.667 0.667 CB 0.899 Z: 11 6.526 1.565 0.542 0.809 1.000 0.700 CB 0.653 Z: 26 17.838 1.751 0.654 0.667 0.920 0.720 CB 1.148 11 residues pruned to eliminate duplicates Z: 18 10.412 1.531 0.588 0.834 0.941 0.706 CB 0.828 18 residues pruned to eliminate duplicates Z: 14 18.306 1.869 0.839 0.827 0.846 0.769 CB 1.316 14 residues pruned to eliminate duplicates Z: 18 26.845 1.806 0.952 0.912 0.882 0.706 CB 1.481 18 residues pruned to eliminate duplicates Z: 11 19.822 1.651 0.962 0.856 1.000 0.900 CB 1.427 11 residues pruned to eliminate duplicates Z: 11 7.260 1.568 0.653 0.774 0.800 0.800 CB 0.869 11 residues pruned to eliminate duplicates Z: 6 2.350 1.359 0.655 0.299 0.800 0.400 CB 0.731 Z: 9 6.961 1.572 0.425 0.825 0.875 0.500 CB 0.948 9 residues pruned to eliminate duplicates Z: 18 24.825 1.812 0.638 0.913 0.941 0.882 CB 1.524 18 residues pruned to eliminate duplicates Z: 6 12.242 1.592 1.162 0.841 1.000 1.000 N 1.186 8 residues pruned to eliminate duplicates Z: 9 9.210 1.614 0.424 0.897 1.000 1.000 CB 1.014 13 residues pruned to eliminate duplicates Z: 6 5.044 1.645 0.571 0.297 0.800 0.800 CB 1.369 6 residues pruned to eliminate duplicates Z: 8 5.862 1.668 0.185 0.434 0.857 0.429 CB 1.400 8 residues pruned to eliminate duplicates Z: 20 18.028 1.775 0.552 0.761 1.000 0.737 CB 1.191 20 residues pruned to eliminate duplicates Z: 18 7.377 1.557 0.391 0.370 0.765 0.588 CB 1.242 18 residues pruned to eliminate duplicates Z: 15 11.206 1.687 0.557 0.464 0.857 0.500 N 1.380 15 residues pruned to eliminate duplicates Z: 14 11.952 1.556 0.544 0.851 1.000 0.692 CB 1.021 11 residues pruned to eliminate duplicates Z: 23 11.433 1.514 0.622 0.672 0.955 0.636 CB 0.887 20 residues pruned to eliminate duplicates Z: 6 2.930 1.443 0.895 0.138 1.000 0.600 N 0.751 Z: 7 4.767 1.727 0.819 0.851 1.000 0.833 CB 0.459 Z: 8 5.463 1.592 0.493 0.498 0.714 0.429 N 1.217 7 1.825 1.561 0.686 0.846 0.833 0.667 CB 0.252 ? Z: 11 8.602 1.743 0.653 0.454 0.900 0.600 CB 1.100 9 residues pruned to eliminate duplicates Z: 12 14.611 1.861 0.885 0.537 0.909 0.636 CB 1.332 14 residues pruned to eliminate duplicates Z: 10 4.191 1.515 0.340 0.294 1.000 0.556 CB 0.867 Z: 17 12.143 1.535 0.246 0.825 1.000 0.688 CB 1.198 17 residues pruned to eliminate duplicates Z: 22 19.261 1.610 0.764 0.861 0.952 0.667 CB 1.141 22 residues pruned to eliminate duplicates Z: 12 11.965 1.623 0.751 0.810 0.909 0.636 CB 1.066 Z: 14 19.427 1.841 0.704 0.878 0.923 0.692 N 1.351 14 residues pruned to eliminate duplicates Z: 19 25.402 1.706 0.874 0.929 0.944 0.778 CB 1.388 19 residues pruned to eliminate duplicates Z: 9 3.644 1.568 0.858 0.263 0.500 0.375 N 1.159 9 residues pruned to eliminate duplicates Z: 9 5.976 1.628 0.616 0.422 0.750 0.500 CB 1.162 9 residues pruned to eliminate duplicates Z: 11 22.428 1.925 1.141 0.900 1.000 0.800 CB 1.229 11 residues pruned to eliminate duplicates Z: 11 24.891 1.914 1.164 0.920 1.000 0.800 CB 1.338 11 residues pruned to eliminate duplicates Z: 23 17.369 1.551 0.529 0.887 0.909 0.727 CB 1.239 26 residues pruned to eliminate duplicates Z: 28 12.687 1.778 0.719 0.362 0.852 0.444 CB 1.089 28 residues pruned to eliminate duplicates Z: 7 4.159 1.498 0.764 0.748 0.667 0.667 CB 0.772 7 residues pruned to eliminate duplicates Z: 42 21.640 1.772 0.822 0.561 0.878 0.537 CB 1.123 39 residues pruned to eliminate duplicates Z: 17 15.271 1.749 0.720 0.732 1.000 0.688 CB 1.030 17 residues pruned to eliminate duplicates Z: 7 2.989 1.511 0.442 0.370 0.667 0.333 CB 0.966 Z: 19 7.501 1.691 0.727 0.313 0.778 0.500 CB 0.957 19 residues pruned to eliminate duplicates Z: 22 18.545 1.566 0.697 0.878 1.000 0.619 CB 1.105 22 residues pruned to eliminate duplicates Z: 15 10.451 1.656 0.701 0.502 0.857 0.571 CB 1.154 8 residues pruned to eliminate duplicates Z: 17 10.099 1.612 0.531 0.625 0.812 0.625 CB 1.119 17 residues pruned to eliminate duplicates 6 1.962 1.304 0.499 0.376 0.800 0.400 N 0.641 ? Z: 11 9.200 1.801 0.705 0.497 0.900 0.700 CB 1.057 11 residues pruned to eliminate duplicates Z: 35 14.598 1.757 0.727 0.383 0.882 0.559 CB 1.059 35 residues pruned to eliminate duplicates Z: 24 24.264 1.577 0.769 0.923 1.000 0.826 CB 1.275 21 residues pruned to eliminate duplicates Z: 8 4.778 1.628 0.302 0.346 0.714 0.429 N 1.411 6 residues pruned to eliminate duplicates Z: 13 12.305 1.655 0.562 0.837 0.917 0.583 CB 1.122 13 residues pruned to eliminate duplicates Z: 12 7.661 1.724 0.429 0.400 0.727 0.545 CB 1.433 12 residues pruned to eliminate duplicates Z: 11 10.162 1.512 0.988 0.847 0.700 0.500 CB 1.134 11 residues pruned to eliminate duplicates Z: 9 3.567 1.466 0.201 0.228 0.875 0.625 CB 1.125 Z: 8 2.687 1.361 0.577 0.246 0.714 0.429 CB 0.889 Z: 7 7.744 1.639 0.593 0.724 1.000 0.667 CB 0.989 6 residues pruned to eliminate duplicates Z: 6 3.676 1.235 0.832 0.670 0.800 0.600 N 0.776 Z: 16 14.434 1.745 0.641 0.679 0.867 0.800 CB 1.273 16 residues pruned to eliminate duplicates Z: 8 4.176 1.573 0.603 0.448 0.857 0.429 CB 0.770 8 residues pruned to eliminate duplicates Z: 7 4.078 1.459 0.308 0.475 0.833 0.500 N 1.073 Z: 23 22.060 1.586 0.782 0.880 0.955 0.727 CB 1.263 23 residues pruned to eliminate duplicates Z: 7 3.958 1.572 0.371 0.415 1.000 0.833 N 0.820 7 residues pruned to eliminate duplicates Z: 12 3.504 1.421 0.356 0.231 0.636 0.273 N 1.179 Z: 21 15.418 1.613 0.579 0.857 0.950 0.550 CB 1.050 21 residues pruned to eliminate duplicates Z: 20 9.542 1.660 0.798 0.334 0.842 0.579 CB 1.044 20 residues pruned to eliminate duplicates Z: 6 7.859 1.801 0.264 0.756 1.000 0.600 CB 1.229 6 residues pruned to eliminate duplicates Z: 6 4.931 1.682 0.666 0.704 0.600 0.200 CB 1.089 6 residues pruned to eliminate duplicates Z: 12 19.598 1.879 0.674 0.911 1.000 1.000 CB 1.331 12 residues pruned to eliminate duplicates Z: 8 5.165 1.501 0.521 0.864 1.000 1.000 CB 0.627 Z: 13 9.912 1.513 0.593 0.899 0.917 0.750 CB 0.926 13 residues pruned to eliminate duplicates Z: 10 8.578 1.640 0.752 0.576 0.889 0.778 CB 1.040 10 residues pruned to eliminate duplicates Z: 9 6.015 1.376 0.205 0.693 1.000 0.625 O 1.075 5 residues pruned to eliminate duplicates Z: 15 20.693 1.813 0.855 0.922 1.000 0.786 CB 1.157 15 residues pruned to eliminate duplicates Z: 13 13.268 1.773 0.695 0.745 0.917 0.583 CB 1.117 13 residues pruned to eliminate duplicates Z: 6 4.257 1.498 0.067 0.593 1.000 0.800 CB 1.090 Z: 14 7.966 1.530 0.599 0.676 0.923 0.615 CB 0.831 12 residues pruned to eliminate duplicates Z: 9 9.546 1.494 0.351 0.840 1.000 0.625 CB 1.248 9 residues pruned to eliminate duplicates Z: 19 6.390 1.546 0.281 0.260 0.889 0.556 CB 1.126 19 residues pruned to eliminate duplicates Z: 13 3.409 1.431 0.015 0.368 0.917 0.500 CB 0.852 13 residues pruned to eliminate duplicates Z: 7 6.045 1.484 0.755 0.489 1.000 0.833 CB 0.958 7 residues pruned to eliminate duplicates Z: 7 3.737 1.344 0.171 0.455 1.000 0.500 CB 1.015 7 residues pruned to eliminate duplicates Z: 16 14.849 1.534 0.547 0.893 0.933 0.867 O 1.242 16 residues pruned to eliminate duplicates Z: 20 19.854 1.636 0.636 0.896 1.000 0.684 CB 1.219 22 residues pruned to eliminate duplicates Z: 7 3.436 1.314 0.599 0.354 0.833 0.333 O 0.939 Z: 8 10.077 1.548 0.660 0.743 1.000 0.429 N 1.192 8 residues pruned to eliminate duplicates Z: 19 13.160 1.509 0.397 0.885 1.000 0.833 O 1.063 19 residues pruned to eliminate duplicates Z: 16 9.161 1.721 0.465 0.288 0.867 0.600 CB 1.373 14 residues pruned to eliminate duplicates Z: 16 27.822 1.881 0.953 0.909 1.000 0.733 CB 1.387 21 residues pruned to eliminate duplicates Z: 6 3.491 1.644 0.505 0.100 0.800 0.800 CB 1.315 6 residues pruned to eliminate duplicates Z: 17 20.606 1.781 0.756 0.918 0.938 0.875 CB 1.239 17 residues pruned to eliminate duplicates Z: 22 17.828 1.630 0.533 0.830 0.905 0.762 CB 1.295 21 residues pruned to eliminate duplicates Z: 6 2.378 1.247 -0.091 0.791 1.000 0.600 O 0.726 Z: 20 16.873 1.604 0.803 0.822 0.895 0.737 CB 1.132 26 residues pruned to eliminate duplicates Z: 12 8.971 1.514 0.277 0.826 1.000 0.727 O 1.055 12 residues pruned to eliminate duplicates Z: 18 7.733 1.642 0.574 0.394 0.941 0.529 CB 0.863 18 residues pruned to eliminate duplicates Z: 6 2.821 1.379 0.369 0.503 0.800 0.600 N 0.833 Z: 6 4.222 1.541 0.428 0.501 0.600 0.600 N 1.429 5 residues pruned to eliminate duplicates Z: 13 11.720 1.514 0.761 0.836 0.917 0.500 CB 1.036 13 residues pruned to eliminate duplicates Z: 8 2.278 1.418 0.510 0.295 0.857 0.286 CB 0.590 6 1.818 1.447 -0.089 0.476 0.800 0.400 CB 0.790 ? Z: 6 5.166 1.342 0.708 0.832 1.000 0.800 N 0.757 Z: 13 4.710 1.469 0.331 0.443 0.917 0.500 CB 0.804 Z: 17 26.113 1.820 1.048 0.897 0.938 0.750 CB 1.337 17 residues pruned to eliminate duplicates Z: 14 15.662 1.677 0.764 0.683 0.923 0.538 CB 1.344 14 residues pruned to eliminate duplicates Z: 7 3.479 1.536 0.392 0.878 1.000 0.833 CB 0.482 Z: 11 10.141 1.565 0.291 0.898 1.000 0.900 CB 1.135 11 residues pruned to eliminate duplicates Z: 22 16.497 1.605 0.668 0.891 0.905 0.476 CB 1.069 22 residues pruned to eliminate duplicates Z: 15 18.417 1.616 0.743 0.861 1.000 0.857 CB 1.284 15 residues pruned to eliminate duplicates 277 residues left after pruning, divided into chains as follows: A: 18 B: 11 C: 6 D: 9 E: 12 F: 69 G: 24 H: 10 I: 53 J: 22 K: 24 L: 19 CC for partial structure against native data = 41.14 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.435, Connect. = 0.640 for dens.mod. cycle 1 = 0.300, Contrast = 0.511, Connect. = 0.671 for dens.mod. cycle 2 = 0.300, Contrast = 0.608, Connect. = 0.707 for dens.mod. cycle 3 = 0.300, Contrast = 0.618, Connect. = 0.710 for dens.mod. cycle 4 = 0.300, Contrast = 0.626, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.628, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.631, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.631, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.632, Connect. = 0.718 for dens.mod. cycle 9 = 0.300, Contrast = 0.633, Connect. = 0.719 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1147 peaks > 0.5 sigma used to seed fragment search Space for about 477 unique residues taking solvent into account 266 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 16.940 2.052 0.970 0.547 0.900 0.600 CB 1.406 B: 11 20.104 2.035 1.047 0.560 1.000 0.700 CB 1.440 11 residues pruned to eliminate duplicates C: 10 3.905 1.815 0.276 0.293 0.556 0.333 CB 1.275 D: 15 18.649 1.869 0.751 0.832 0.857 0.714 CB 1.334 E: 16 14.432 1.813 0.590 0.515 0.933 0.667 CB 1.364 F: 6 6.543 1.894 -0.113 0.805 1.000 0.800 CB 1.335 G: 15 17.525 1.733 0.622 0.821 0.929 0.714 CA 1.359 H: 13 20.833 1.964 0.626 0.912 0.917 0.833 CB 1.455 15 residues pruned to eliminate duplicates I: 26 20.906 1.831 0.611 0.685 0.920 0.560 CB 1.301 11 residues pruned to eliminate duplicates J: 13 7.899 1.711 0.578 0.467 0.750 0.417 CB 1.164 13 residues pruned to eliminate duplicates K: 16 16.804 1.900 0.546 0.546 1.000 0.800 CB 1.412 15 residues pruned to eliminate duplicates L: 10 7.472 1.857 0.542 0.484 0.667 0.556 N 1.326 M: 10 20.741 1.934 0.831 0.904 1.000 1.000 CB 1.390 N: 13 18.194 1.924 0.647 0.906 1.000 0.917 CB 1.179 13 residues pruned to eliminate duplicates O: 11 17.479 1.820 0.829 0.782 0.900 0.800 CB 1.440 11 residues pruned to eliminate duplicates P: 10 9.632 1.702 0.642 0.659 0.889 0.889 CB 1.115 Q: 8 3.950 1.564 0.150 0.713 0.857 0.571 CB 0.799 R: 10 21.330 1.958 0.609 0.919 1.000 0.889 CA 1.591 10 residues pruned to eliminate duplicates S: 13 19.393 1.950 0.640 0.923 0.917 0.917 CB 1.342 13 residues pruned to eliminate duplicates T: 10 9.078 1.653 0.734 0.587 0.889 0.667 CB 1.093 U: 15 6.106 1.593 0.431 0.289 0.786 0.429 CB 1.154 V: 17 20.938 1.852 0.830 0.575 1.000 0.688 CB 1.436 17 residues pruned to eliminate duplicates W: 8 7.217 1.749 0.742 0.553 0.857 0.714 CB 0.992 X: 12 15.427 1.727 0.524 0.800 0.909 0.909 CB 1.495 11 residues pruned to eliminate duplicates Y: 10 3.180 1.562 0.290 0.286 0.556 0.333 N 1.205 10 residues pruned to eliminate duplicates Z: 12 17.242 1.953 0.855 0.541 1.000 0.727 CB 1.378 12 residues pruned to eliminate duplicates Z: 10 5.740 1.563 0.873 0.456 0.667 0.444 N 1.025 Z: 19 27.221 1.804 0.821 0.910 1.000 0.889 CA 1.385 17 residues pruned to eliminate duplicates Z: 12 7.804 1.700 0.644 0.406 0.818 0.364 CB 1.136 8 residues pruned to eliminate duplicates Z: 8 3.991 1.624 0.525 0.409 0.571 0.429 O 1.173 Z: 17 23.894 1.886 0.624 0.918 1.000 0.938 CA 1.375 17 residues pruned to eliminate duplicates Z: 10 6.841 1.812 0.259 0.460 0.778 0.667 CB 1.338 11 residues pruned to eliminate duplicates Z: 13 5.261 1.590 0.499 0.552 0.917 0.667 CB 0.661 Z: 16 27.188 1.952 0.628 0.925 1.000 0.933 CA 1.550 16 residues pruned to eliminate duplicates Z: 18 10.234 1.639 0.700 0.387 0.824 0.471 CB 1.220 8 residues pruned to eliminate duplicates Z: 8 12.540 1.876 0.707 0.623 1.000 0.857 CB 1.317 8 residues pruned to eliminate duplicates Z: 6 5.564 1.729 0.265 0.696 0.800 0.800 CB 1.189 Z: 8 7.620 1.621 0.627 0.683 0.857 0.857 CB 1.077 6 residues pruned to eliminate duplicates Z: 9 11.517 1.677 0.416 0.843 1.000 0.875 CB 1.276 Z: 8 5.928 1.640 0.717 0.502 0.714 0.429 CB 1.112 Z: 8 8.065 1.647 0.322 0.665 1.000 0.429 CB 1.202 7 residues pruned to eliminate duplicates Z: 17 26.842 1.870 0.922 0.936 1.000 0.625 CB 1.300 17 residues pruned to eliminate duplicates Z: 14 8.969 1.796 0.225 0.318 1.000 0.385 CB 1.383 14 residues pruned to eliminate duplicates Z: 16 24.656 1.967 0.452 0.932 1.000 0.933 CA 1.557 16 residues pruned to eliminate duplicates Z: 26 21.621 1.623 0.690 0.824 0.960 0.560 CB 1.240 Z: 23 11.787 1.818 0.836 0.431 0.818 0.591 CB 0.988 Z: 16 21.741 1.819 0.729 0.877 1.000 0.800 CB 1.296 13 residues pruned to eliminate duplicates Z: 17 27.339 1.851 0.687 0.926 1.000 0.938 CA 1.534 16 residues pruned to eliminate duplicates Z: 12 9.752 1.799 0.636 0.553 0.818 0.727 CB 1.160 10 residues pruned to eliminate duplicates Z: 9 4.587 1.652 0.099 0.868 1.000 0.875 CB 0.653 Z: 12 6.637 1.616 0.770 0.312 0.727 0.455 CB 1.185 Z: 9 8.345 1.723 0.263 0.770 0.875 0.750 CB 1.220 9 residues pruned to eliminate duplicates Z: 13 6.605 1.586 0.368 0.648 0.833 0.667 CB 0.919 13 residues pruned to eliminate duplicates Z: 32 19.076 1.775 0.577 0.580 0.903 0.581 CB 1.255 26 residues pruned to eliminate duplicates Z: 11 7.916 1.515 0.435 0.735 1.000 0.700 CB 0.933 Z: 14 17.751 1.645 0.531 0.923 1.000 0.846 CB 1.373 Z: 11 15.517 1.813 0.619 0.873 1.000 1.000 CB 1.217 11 residues pruned to eliminate duplicates Z: 9 5.132 1.684 0.479 0.499 0.750 0.500 CB 0.972 9 residues pruned to eliminate duplicates Z: 16 25.535 1.929 0.600 0.920 1.000 0.867 CB 1.505 16 residues pruned to eliminate duplicates Z: 12 3.847 1.469 0.419 0.227 0.818 0.455 CB 0.935 Z: 23 17.393 1.618 0.553 0.890 1.000 0.818 CB 1.061 30 residues pruned to eliminate duplicates Z: 10 7.423 1.513 0.374 0.806 0.889 0.889 CB 1.025 10 residues pruned to eliminate duplicates Z: 7 9.142 1.762 0.738 0.474 0.833 0.500 N 1.502 Z: 8 4.103 1.569 0.432 0.521 0.714 0.286 CB 0.947 Z: 8 9.987 1.898 0.341 0.482 1.000 0.571 CA 1.511 8 residues pruned to eliminate duplicates Z: 6 3.767 1.568 0.118 0.763 0.800 0.400 CB 0.951 Z: 10 9.514 1.720 0.098 0.826 1.000 0.667 N 1.266 6 residues pruned to eliminate duplicates Z: 7 3.753 1.740 0.443 0.410 0.667 0.500 CB 1.006 6 residues pruned to eliminate duplicates Z: 8 4.886 1.409 0.320 0.674 1.000 0.714 CB 0.845 Z: 20 15.027 1.609 0.362 0.846 0.947 0.737 CB 1.234 14 residues pruned to eliminate duplicates Z: 11 8.361 1.588 0.351 0.731 0.900 0.600 CB 1.112 Z: 19 13.633 1.625 0.326 0.886 0.889 0.833 CB 1.211 19 residues pruned to eliminate duplicates Z: 6 2.668 1.663 0.758 0.846 1.000 0.800 CB 0.303 Z: 7 4.507 1.689 0.101 0.481 0.833 0.500 CB 1.210 Z: 15 4.578 1.572 0.641 0.220 0.571 0.429 CB 1.153 16 residues pruned to eliminate duplicates Z: 17 20.063 1.896 0.454 0.896 0.938 0.875 CA 1.391 17 residues pruned to eliminate duplicates Z: 10 20.926 1.930 0.676 0.899 1.000 0.889 CB 1.540 11 residues pruned to eliminate duplicates Z: 6 4.364 1.556 0.513 0.727 0.800 0.600 CB 0.844 Z: 18 18.954 1.664 0.628 0.941 1.000 0.941 CB 1.178 18 residues pruned to eliminate duplicates Z: 14 16.554 1.843 0.433 0.922 1.000 0.846 CB 1.223 14 residues pruned to eliminate duplicates Z: 18 25.432 1.819 0.698 0.914 1.000 0.882 CB 1.412 24 residues pruned to eliminate duplicates Z: 32 19.145 1.660 0.623 0.692 0.903 0.645 CB 1.186 27 residues pruned to eliminate duplicates Z: 9 13.063 1.738 0.553 0.896 1.000 0.750 CB 1.225 9 residues pruned to eliminate duplicates Z: 21 17.547 1.612 0.461 0.895 1.000 0.800 CB 1.194 11 residues pruned to eliminate duplicates Z: 6 8.519 1.652 0.310 0.788 1.000 0.800 CA 1.367 7 residues pruned to eliminate duplicates Z: 25 19.412 1.622 0.599 0.850 0.917 0.792 CB 1.234 25 residues pruned to eliminate duplicates 6 1.983 1.652 0.013 0.221 0.800 0.200 CB 0.918 ? Z: 21 19.828 1.633 0.645 0.885 0.950 0.900 CB 1.254 20 residues pruned to eliminate duplicates Z: 9 5.229 1.711 0.584 0.853 0.875 0.875 CB 0.576 6 residues pruned to eliminate duplicates Z: 19 11.440 1.574 0.683 0.857 0.889 0.722 CB 0.844 19 residues pruned to eliminate duplicates Z: 9 9.096 1.772 0.177 0.868 1.000 0.875 CB 1.127 10 residues pruned to eliminate duplicates Z: 6 2.645 1.285 0.215 0.434 1.000 0.800 CB 0.811 Z: 15 16.880 1.684 0.552 0.916 1.000 0.786 CB 1.219 15 residues pruned to eliminate duplicates Z: 10 3.555 1.524 0.158 0.399 0.667 0.556 N 1.120 10 residues pruned to eliminate duplicates Z: 6 4.206 1.626 0.066 0.537 1.000 0.800 O 1.047 Z: 14 5.693 1.457 0.341 0.612 0.923 0.692 CB 0.787 13 residues pruned to eliminate duplicates Z: 7 7.272 1.727 0.249 0.851 1.000 0.667 CB 1.018 Z: 21 15.747 1.603 0.501 0.889 0.900 0.650 CB 1.171 21 residues pruned to eliminate duplicates Z: 7 8.868 1.854 0.677 0.669 1.000 0.500 CB 0.996 7 residues pruned to eliminate duplicates Z: 22 15.521 1.573 0.294 0.894 0.952 0.810 CB 1.253 21 residues pruned to eliminate duplicates Z: 18 22.314 1.756 0.572 0.921 0.941 0.824 CB 1.466 18 residues pruned to eliminate duplicates Z: 10 2.945 1.632 0.303 0.177 0.556 0.222 CB 1.226 10 residues pruned to eliminate duplicates Z: 9 2.763 1.384 0.863 0.260 0.625 0.375 N 0.797 9 residues pruned to eliminate duplicates 6 1.967 1.422 -0.064 0.399 0.800 0.600 N 0.919 ? Z: 8 6.387 1.769 0.783 0.437 0.857 0.571 CB 0.953 8 residues pruned to eliminate duplicates Z: 10 9.307 1.581 0.480 0.883 1.000 0.889 CB 0.959 10 residues pruned to eliminate duplicates Z: 6 3.001 1.363 0.749 0.521 0.600 0.400 O 0.919 6 residues pruned to eliminate duplicates Z: 6 9.148 1.735 0.519 0.831 1.000 1.000 CB 1.166 Z: 15 17.046 1.834 0.631 0.823 1.000 0.857 CB 1.151 15 residues pruned to eliminate duplicates Z: 17 13.424 1.819 0.740 0.450 0.875 0.750 CB 1.276 17 residues pruned to eliminate duplicates Z: 10 4.742 1.686 0.368 0.331 0.778 0.333 CB 1.060 10 residues pruned to eliminate duplicates Z: 7 2.688 1.524 0.400 0.431 0.667 0.333 CB 0.829 7 residues pruned to eliminate duplicates Z: 38 23.084 1.766 0.560 0.628 0.919 0.730 CB 1.329 29 residues pruned to eliminate duplicates Z: 7 11.915 1.714 1.042 0.635 1.000 0.500 CA 1.223 7 residues pruned to eliminate duplicates Z: 10 12.543 1.724 0.287 0.842 1.000 0.889 CB 1.405 9 residues pruned to eliminate duplicates Z: 6 9.045 1.961 0.354 0.765 1.000 0.400 CB 1.204 6 residues pruned to eliminate duplicates Z: 14 3.930 1.517 0.279 0.309 0.692 0.462 CB 1.004 Z: 15 11.615 1.823 0.359 0.464 0.929 0.571 CB 1.400 15 residues pruned to eliminate duplicates Z: 15 15.927 1.563 0.514 0.854 1.000 0.857 CB 1.328 15 residues pruned to eliminate duplicates Z: 11 6.293 1.317 0.934 0.554 0.800 0.700 N 0.926 Z: 13 9.371 1.634 0.232 0.830 0.917 0.917 CB 1.103 13 residues pruned to eliminate duplicates Z: 10 11.797 1.711 0.329 0.886 1.000 0.889 CB 1.248 10 residues pruned to eliminate duplicates Z: 13 7.524 1.453 0.443 0.696 1.000 0.667 CB 0.866 14 residues pruned to eliminate duplicates 7 1.702 1.470 0.078 0.411 1.000 0.500 CB 0.481 ? Z: 9 5.776 1.463 0.563 0.739 0.750 0.375 CB 0.961 9 residues pruned to eliminate duplicates Z: 8 13.398 1.592 1.058 0.793 1.000 1.000 O 1.195 Z: 8 3.735 1.334 0.641 0.519 0.714 0.714 O 0.886 8 residues pruned to eliminate duplicates Z: 6 5.240 1.633 0.380 0.445 1.000 0.800 N 1.101 Z: 11 7.749 1.577 0.890 0.891 1.000 0.700 CB 0.591 Z: 6 2.011 1.271 0.495 0.299 0.600 0.400 N 0.987 Z: 12 8.930 1.502 0.444 0.835 1.000 0.909 CB 0.930 9 residues pruned to eliminate duplicates Z: 12 2.970 1.510 0.356 0.240 0.545 0.273 CB 1.084 Z: 9 9.935 1.683 0.332 0.786 1.000 0.750 N 1.219 9 residues pruned to eliminate duplicates Z: 9 6.148 1.717 0.682 0.290 0.875 0.625 CB 1.089 9 residues pruned to eliminate duplicates Z: 15 10.019 1.717 0.595 0.688 0.786 0.643 CB 1.047 15 residues pruned to eliminate duplicates Z: 9 4.614 1.531 0.531 0.360 0.625 0.375 CB 1.295 6 residues pruned to eliminate duplicates Z: 6 2.078 1.542 0.409 0.838 1.000 0.800 CB 0.319 Z: 6 4.888 1.636 0.382 0.811 1.000 1.000 CB 0.737 Z: 6 12.157 1.758 0.868 0.757 1.000 1.000 CB 1.318 6 residues pruned to eliminate duplicates Z: 6 6.769 1.473 1.008 0.677 0.800 0.800 N 1.087 6 residues pruned to eliminate duplicates Z: 12 3.747 1.522 0.726 0.216 0.636 0.364 CB 0.943 Z: 10 6.630 1.518 0.215 0.752 1.000 0.889 CB 0.957 10 residues pruned to eliminate duplicates Z: 27 17.093 1.542 0.622 0.873 0.923 0.846 CB 1.058 27 residues pruned to eliminate duplicates Z: 15 14.318 1.814 0.524 0.527 1.000 0.714 CB 1.347 15 residues pruned to eliminate duplicates Z: 8 3.911 1.604 0.226 0.267 0.857 0.429 CB 1.144 Z: 8 3.497 1.453 0.423 0.642 0.714 0.571 CB 0.784 Z: 10 5.598 1.338 0.451 0.575 0.889 0.778 N 1.006 10 residues pruned to eliminate duplicates Z: 12 5.583 1.696 0.330 0.375 0.727 0.455 CB 1.172 13 residues pruned to eliminate duplicates Z: 9 11.317 1.770 0.532 0.832 0.875 0.750 CB 1.266 9 residues pruned to eliminate duplicates Z: 7 5.190 1.583 0.453 0.514 1.000 0.667 CB 0.908 8 residues pruned to eliminate duplicates Z: 9 10.828 1.596 0.709 0.903 1.000 1.000 CB 1.000 11 residues pruned to eliminate duplicates Z: 14 10.676 1.542 0.171 0.914 1.000 0.769 O 1.159 14 residues pruned to eliminate duplicates Z: 7 4.921 1.537 0.255 0.716 0.833 0.833 N 1.028 Z: 11 2.945 1.414 0.562 0.271 0.500 0.300 N 1.094 Z: 8 2.617 1.449 0.426 0.418 0.714 0.571 CB 0.730 8 residues pruned to eliminate duplicates Z: 12 5.636 1.556 0.241 0.547 0.909 0.727 CB 0.924 12 residues pruned to eliminate duplicates Z: 7 9.283 1.750 0.297 0.838 1.000 0.833 O 1.248 7 residues pruned to eliminate duplicates Z: 7 7.032 1.760 0.611 0.449 1.000 0.333 CB 1.067 7 residues pruned to eliminate duplicates Z: 18 12.871 1.587 0.347 0.875 0.882 0.588 CB 1.203 25 residues pruned to eliminate duplicates Z: 14 12.061 1.859 0.909 0.467 0.846 0.538 CB 1.152 14 residues pruned to eliminate duplicates Z: 14 16.733 1.621 0.780 0.849 1.000 0.846 CB 1.193 14 residues pruned to eliminate duplicates Z: 12 15.317 1.719 0.528 0.911 1.000 0.909 CB 1.246 13 residues pruned to eliminate duplicates Z: 17 16.452 1.854 0.596 0.538 1.000 0.688 CB 1.339 25 residues pruned to eliminate duplicates Z: 9 2.846 1.336 0.768 0.226 0.625 0.375 N 0.938 Z: 12 5.959 1.354 0.581 0.433 0.818 0.545 N 1.100 12 residues pruned to eliminate duplicates Z: 7 5.269 1.800 -0.282 0.869 1.000 1.000 CB 1.216 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.401 1.778 0.657 0.395 0.800 0.800 CB 1.356 6 residues pruned to eliminate duplicates Z: 18 17.003 1.750 0.864 0.569 0.941 0.647 CB 1.257 18 residues pruned to eliminate duplicates Z: 8 8.392 1.922 0.380 0.408 0.857 0.429 N 1.538 8 residues pruned to eliminate duplicates Z: 14 16.999 1.957 0.676 0.451 1.000 0.769 CB 1.511 14 residues pruned to eliminate duplicates Z: 14 13.608 1.949 0.578 0.402 0.923 0.692 CB 1.474 14 residues pruned to eliminate duplicates Z: 15 18.179 1.922 0.637 0.563 1.000 0.714 CB 1.453 15 residues pruned to eliminate duplicates Z: 15 21.433 1.968 0.854 0.544 1.000 0.643 CB 1.504 15 residues pruned to eliminate duplicates Z: 16 21.245 1.933 0.784 0.590 1.000 0.800 CB 1.459 16 residues pruned to eliminate duplicates Z: 16 19.392 1.929 0.776 0.535 1.000 0.800 CB 1.413 16 residues pruned to eliminate duplicates Z: 17 11.824 1.788 0.558 0.453 0.812 0.562 CB 1.370 17 residues pruned to eliminate duplicates Z: 15 15.898 1.903 0.927 0.453 0.929 0.714 CB 1.309 15 residues pruned to eliminate duplicates Z: 18 14.600 1.818 0.727 0.479 0.941 0.706 CB 1.223 18 residues pruned to eliminate duplicates Z: 17 18.630 1.872 0.857 0.515 1.000 0.750 CB 1.320 17 residues pruned to eliminate duplicates Z: 16 19.790 1.944 1.006 0.458 1.000 0.667 CB 1.368 16 residues pruned to eliminate duplicates Z: 11 6.525 1.708 0.347 0.622 0.900 0.700 CB 0.888 11 residues pruned to eliminate duplicates Z: 11 10.910 1.745 0.699 0.702 0.900 0.600 CB 1.075 13 residues pruned to eliminate duplicates Z: 6 3.766 1.171 0.758 0.453 1.000 1.000 CA 0.858 Z: 13 8.451 1.566 0.530 0.668 1.000 0.917 CB 0.872 19 residues pruned to eliminate duplicates Z: 10 4.018 1.605 0.370 0.177 0.778 0.333 N 1.156 17 residues pruned to eliminate duplicates Z: 8 10.948 1.718 0.505 0.830 1.000 0.857 CB 1.203 8 residues pruned to eliminate duplicates Z: 22 12.737 1.636 0.446 0.583 0.857 0.476 N 1.266 29 residues pruned to eliminate duplicates Z: 10 8.408 1.591 0.367 0.787 0.889 0.556 CB 1.126 10 residues pruned to eliminate duplicates Z: 16 8.281 1.587 0.273 0.510 0.800 0.400 N 1.310 16 residues pruned to eliminate duplicates Z: 7 13.986 1.865 0.847 0.823 0.833 0.500 CB 1.503 7 residues pruned to eliminate duplicates Z: 21 14.013 1.632 0.629 0.576 0.900 0.450 CB 1.218 21 residues pruned to eliminate duplicates Z: 19 10.999 1.626 0.663 0.477 0.778 0.389 N 1.261 19 residues pruned to eliminate duplicates Z: 11 17.179 2.087 0.799 0.607 1.000 0.700 CB 1.308 12 residues pruned to eliminate duplicates 7 1.331 1.419 0.834 0.135 0.500 0.167 CB 0.657 ? Z: 7 6.800 1.732 1.095 0.445 0.667 0.333 CA 1.215 7 residues pruned to eliminate duplicates Z: 11 19.440 2.103 1.092 0.560 0.900 0.700 CB 1.464 11 residues pruned to eliminate duplicates Z: 6 5.843 1.473 1.389 0.347 0.800 0.600 CA 1.097 6 residues pruned to eliminate duplicates Z: 10 12.402 2.041 1.053 0.472 0.778 0.556 CB 1.305 10 residues pruned to eliminate duplicates Z: 12 14.226 2.033 0.580 0.483 1.000 0.545 CB 1.358 12 residues pruned to eliminate duplicates Z: 17 9.900 1.876 0.568 0.479 0.750 0.625 CB 1.146 17 residues pruned to eliminate duplicates Z: 13 11.561 1.828 0.395 0.476 1.000 0.500 CB 1.341 11 residues pruned to eliminate duplicates Z: 12 11.907 1.641 0.225 0.866 1.000 0.727 CB 1.307 12 residues pruned to eliminate duplicates Z: 12 8.848 1.592 0.372 0.551 0.909 0.727 CB 1.278 12 residues pruned to eliminate duplicates Z: 19 11.796 1.512 0.526 0.636 1.000 0.667 CB 1.061 19 residues pruned to eliminate duplicates Z: 18 12.864 1.610 0.577 0.696 0.882 0.647 CB 1.165 18 residues pruned to eliminate duplicates Z: 19 15.219 1.571 0.483 0.848 0.889 0.611 N 1.285 19 residues pruned to eliminate duplicates Z: 15 12.143 1.625 0.691 0.742 0.857 0.714 CB 1.109 15 residues pruned to eliminate duplicates Z: 12 10.787 1.603 0.829 0.650 0.818 0.455 CB 1.179 12 residues pruned to eliminate duplicates Z: 19 14.522 1.618 0.451 0.825 0.944 0.556 CB 1.165 19 residues pruned to eliminate duplicates Z: 17 18.569 1.689 0.627 0.906 0.938 0.812 CB 1.282 17 residues pruned to eliminate duplicates Z: 14 14.375 1.666 0.728 0.839 0.846 0.538 CB 1.222 14 residues pruned to eliminate duplicates Z: 16 8.614 1.499 0.453 0.631 0.800 0.467 CB 1.129 16 residues pruned to eliminate duplicates Z: 29 12.727 1.645 0.477 0.656 0.821 0.571 CB 1.043 29 residues pruned to eliminate duplicates Z: 18 13.372 1.707 0.496 0.705 0.941 0.588 CB 1.120 18 residues pruned to eliminate duplicates Z: 20 12.755 1.674 0.415 0.744 0.947 0.632 CB 1.049 20 residues pruned to eliminate duplicates Z: 33 13.465 1.652 0.503 0.628 0.844 0.438 CB 1.007 33 residues pruned to eliminate duplicates Z: 21 14.432 1.719 0.511 0.708 0.900 0.450 CB 1.143 21 residues pruned to eliminate duplicates Z: 19 13.356 1.751 0.442 0.673 0.889 0.444 CB 1.196 19 residues pruned to eliminate duplicates Z: 14 9.490 1.599 0.524 0.538 0.846 0.462 CB 1.229 14 residues pruned to eliminate duplicates Z: 18 7.757 1.605 0.334 0.531 0.765 0.529 CB 1.115 18 residues pruned to eliminate duplicates Z: 15 17.031 1.732 0.613 0.822 0.929 0.714 CB 1.327 15 residues pruned to eliminate duplicates Z: 27 14.563 1.662 0.499 0.694 0.808 0.500 CB 1.188 27 residues pruned to eliminate duplicates Z: 18 16.347 1.761 0.511 0.754 0.941 0.647 CB 1.263 18 residues pruned to eliminate duplicates Z: 20 13.577 1.739 0.406 0.686 0.842 0.737 CB 1.275 20 residues pruned to eliminate duplicates Z: 13 12.107 1.760 0.494 0.746 0.917 0.750 CB 1.163 13 residues pruned to eliminate duplicates Z: 22 14.924 1.680 0.474 0.776 0.905 0.714 CB 1.139 22 residues pruned to eliminate duplicates Z: 20 15.067 1.763 0.412 0.687 0.947 0.632 CB 1.236 20 residues pruned to eliminate duplicates Z: 23 14.200 1.687 0.411 0.675 0.909 0.591 CB 1.191 23 residues pruned to eliminate duplicates Z: 16 12.515 1.690 0.533 0.642 1.000 0.667 CB 1.092 16 residues pruned to eliminate duplicates Z: 52 16.433 1.720 0.367 0.459 0.941 0.588 CB 1.084 56 residues pruned to eliminate duplicates Z: 8 6.870 1.467 0.500 0.484 1.000 0.429 N 1.199 8 residues pruned to eliminate duplicates Z: 21 11.446 1.846 0.752 0.334 0.850 0.400 CB 1.116 16 residues pruned to eliminate duplicates Z: 8 4.916 1.294 0.866 0.389 1.000 0.571 N 0.865 8 residues pruned to eliminate duplicates Z: 18 11.102 1.885 0.785 0.362 0.824 0.529 CB 1.127 18 residues pruned to eliminate duplicates Z: 18 13.146 1.882 1.043 0.428 0.882 0.647 CB 1.013 18 residues pruned to eliminate duplicates Z: 30 10.798 1.779 0.721 0.322 0.793 0.448 CB 1.004 30 residues pruned to eliminate duplicates Z: 21 12.320 1.888 0.816 0.427 0.900 0.600 CB 0.963 21 residues pruned to eliminate duplicates Z: 19 11.667 1.869 0.887 0.397 0.889 0.444 CB 0.978 19 residues pruned to eliminate duplicates Z: 21 10.249 1.790 0.785 0.302 0.850 0.400 CB 1.052 21 residues pruned to eliminate duplicates Z: 37 14.778 1.817 0.584 0.401 0.917 0.611 CB 1.036 37 residues pruned to eliminate duplicates Z: 20 8.828 1.853 0.565 0.308 0.842 0.526 CB 1.026 20 residues pruned to eliminate duplicates Z: 38 13.157 1.746 0.577 0.380 0.919 0.595 CB 0.971 38 residues pruned to eliminate duplicates Z: 6 4.558 1.546 0.204 0.400 1.000 0.600 CB 1.217 6 residues pruned to eliminate duplicates Z: 22 12.858 1.849 0.803 0.334 0.952 0.619 CB 1.059 22 residues pruned to eliminate duplicates Z: 14 4.974 1.541 0.357 0.262 0.846 0.538 CB 1.023 14 residues pruned to eliminate duplicates Z: 40 13.206 1.747 0.631 0.381 0.872 0.538 CB 0.966 40 residues pruned to eliminate duplicates Z: 17 6.895 1.638 0.607 0.225 0.812 0.438 CB 1.111 17 residues pruned to eliminate duplicates Z: 34 9.871 1.784 0.441 0.280 0.848 0.424 CB 1.010 34 residues pruned to eliminate duplicates Z: 11 4.834 1.777 0.455 0.429 0.800 0.600 CB 0.796 11 residues pruned to eliminate duplicates Z: 13 4.884 1.717 0.408 0.366 0.750 0.417 CB 0.898 13 residues pruned to eliminate duplicates Z: 13 8.717 1.776 0.365 0.546 0.917 0.417 CB 1.083 13 residues pruned to eliminate duplicates Z: 10 11.661 1.821 0.807 0.728 1.000 0.778 CB 0.962 10 residues pruned to eliminate duplicates Z: 11 9.558 1.833 0.735 0.516 1.000 0.600 CB 0.936 11 residues pruned to eliminate duplicates Z: 7 8.133 1.846 0.668 0.484 1.000 0.833 CB 1.096 7 residues pruned to eliminate duplicates Z: 8 2.374 1.522 0.444 0.192 0.714 0.429 CB 0.825 8 residues pruned to eliminate duplicates Z: 7 5.012 1.578 0.425 0.388 0.833 0.500 CB 1.229 7 residues pruned to eliminate duplicates Z: 11 9.663 1.792 0.608 0.516 1.000 0.500 CB 1.044 11 residues pruned to eliminate duplicates Z: 8 5.662 1.787 0.434 0.508 1.000 0.286 CB 0.828 8 residues pruned to eliminate duplicates Z: 9 12.381 1.752 0.555 0.755 1.000 0.875 CB 1.280 9 residues pruned to eliminate duplicates Z: 18 11.598 1.638 0.335 0.579 0.882 0.588 N 1.351 12 residues pruned to eliminate duplicates Z: 16 11.850 1.573 0.269 0.862 1.000 0.733 CB 1.125 16 residues pruned to eliminate duplicates Z: 16 9.512 1.572 0.682 0.431 0.933 0.533 CB 1.069 16 residues pruned to eliminate duplicates Z: 18 8.879 1.596 0.393 0.476 0.765 0.471 CB 1.298 18 residues pruned to eliminate duplicates Z: 8 6.721 1.503 0.466 0.608 1.000 0.714 N 1.040 8 residues pruned to eliminate duplicates Z: 12 10.295 1.510 0.740 0.712 0.818 0.455 CB 1.191 12 residues pruned to eliminate duplicates Z: 11 8.519 1.479 0.478 0.584 0.900 0.500 N 1.263 11 residues pruned to eliminate duplicates Z: 17 11.727 1.597 0.286 0.804 0.875 0.500 CB 1.251 17 residues pruned to eliminate duplicates Z: 20 18.308 1.647 0.521 0.795 1.000 0.684 CB 1.294 25 residues pruned to eliminate duplicates Z: 21 16.955 1.602 0.437 0.895 0.950 0.650 CB 1.243 21 residues pruned to eliminate duplicates Z: 22 15.274 1.595 0.619 0.766 0.857 0.762 CB 1.189 22 residues pruned to eliminate duplicates Z: 21 17.821 1.589 0.648 0.771 0.950 0.800 N 1.260 21 residues pruned to eliminate duplicates Z: 14 12.780 1.509 0.817 0.878 1.000 0.615 CB 0.938 14 residues pruned to eliminate duplicates Z: 21 17.385 1.567 0.589 0.877 0.900 0.750 CB 1.260 21 residues pruned to eliminate duplicates Z: 18 10.816 1.578 0.505 0.787 0.824 0.471 CB 1.043 18 residues pruned to eliminate duplicates Z: 10 10.742 1.616 0.311 0.869 1.000 0.667 CB 1.234 10 residues pruned to eliminate duplicates Z: 13 10.223 1.581 0.486 0.838 0.917 0.750 CB 1.024 13 residues pruned to eliminate duplicates Z: 21 14.149 1.566 0.426 0.699 0.950 0.650 CB 1.244 21 residues pruned to eliminate duplicates Z: 18 11.064 1.532 0.459 0.646 0.882 0.412 CB 1.187 18 residues pruned to eliminate duplicates Z: 9 8.632 1.622 0.396 0.875 1.000 0.750 CB 0.981 9 residues pruned to eliminate duplicates Z: 11 8.288 1.779 0.389 0.771 0.800 0.600 CB 1.043 9 residues pruned to eliminate duplicates Z: 14 11.260 1.502 0.614 0.651 1.000 0.385 CB 1.118 14 residues pruned to eliminate duplicates Z: 11 7.268 1.481 0.188 0.755 0.900 0.700 CB 1.157 11 residues pruned to eliminate duplicates Z: 14 7.680 1.600 0.524 0.584 0.923 0.615 CB 0.873 14 residues pruned to eliminate duplicates Z: 22 9.484 1.717 0.549 0.477 0.905 0.667 CB 0.880 26 residues pruned to eliminate duplicates Z: 9 6.573 1.599 0.285 0.803 0.875 0.500 CB 0.992 9 residues pruned to eliminate duplicates Z: 16 7.207 1.522 0.393 0.562 0.800 0.533 CB 1.033 16 residues pruned to eliminate duplicates Z: 23 8.580 1.624 0.509 0.460 0.818 0.500 CB 0.950 25 residues pruned to eliminate duplicates Z: 17 25.577 1.866 0.579 0.910 1.000 0.875 N 1.539 17 residues pruned to eliminate duplicates Z: 15 8.601 1.726 0.487 0.604 0.929 0.643 CB 0.874 15 residues pruned to eliminate duplicates Z: 13 16.708 1.875 0.771 0.778 1.000 0.667 CB 1.136 13 residues pruned to eliminate duplicates Z: 37 27.551 1.868 0.605 0.668 0.944 0.778 CB 1.388 46 residues pruned to eliminate duplicates Z: 18 23.067 1.769 0.635 0.903 1.000 0.706 N 1.378 18 residues pruned to eliminate duplicates Z: 23 21.026 1.814 0.667 0.722 0.955 0.818 CB 1.271 23 residues pruned to eliminate duplicates Z: 29 17.468 1.715 0.864 0.551 0.821 0.500 CB 1.196 29 residues pruned to eliminate duplicates Z: 22 22.746 1.850 0.705 0.733 0.952 0.667 CB 1.339 22 residues pruned to eliminate duplicates Z: 28 20.498 1.800 0.897 0.612 0.852 0.593 CB 1.219 28 residues pruned to eliminate duplicates Z: 20 21.605 1.882 0.734 0.761 0.947 0.737 CB 1.271 20 residues pruned to eliminate duplicates Z: 21 20.962 1.836 0.838 0.757 0.850 0.550 CB 1.299 21 residues pruned to eliminate duplicates Z: 19 22.914 1.818 0.923 0.826 0.944 0.722 CB 1.234 19 residues pruned to eliminate duplicates Z: 24 16.719 1.806 0.712 0.682 0.870 0.696 CB 1.097 24 residues pruned to eliminate duplicates Z: 16 22.915 1.855 0.944 0.868 1.000 0.467 CB 1.199 16 residues pruned to eliminate duplicates Z: 15 8.564 1.793 0.466 0.491 0.714 0.286 CB 1.230 9 residues pruned to eliminate duplicates Z: 11 5.650 1.800 0.042 0.664 0.800 0.500 CB 1.023 11 residues pruned to eliminate duplicates Z: 14 10.300 1.758 0.333 0.627 0.846 0.385 CB 1.278 11 residues pruned to eliminate duplicates 6 1.532 1.219 0.420 0.293 0.600 0.200 O 0.832 ? Z: 8 10.092 1.709 0.359 0.783 1.000 0.571 CB 1.280 8 residues pruned to eliminate duplicates Z: 30 18.527 1.789 0.448 0.631 0.931 0.483 CB 1.261 48 residues pruned to eliminate duplicates Z: 15 10.072 1.698 0.498 0.501 0.857 0.429 CB 1.233 Z: 9 10.212 1.847 0.321 0.755 0.875 0.500 CB 1.348 9 residues pruned to eliminate duplicates Z: 28 17.776 1.818 0.507 0.631 0.889 0.407 CB 1.243 43 residues pruned to eliminate duplicates Z: 9 12.432 2.015 0.367 0.558 1.000 0.375 CB 1.509 Z: 10 8.619 1.885 0.187 0.493 0.889 0.333 CB 1.454 10 residues pruned to eliminate duplicates Z: 14 10.074 1.746 0.210 0.450 1.000 0.231 CB 1.392 18 residues pruned to eliminate duplicates Z: 6 3.622 1.479 0.268 0.326 1.000 0.600 CB 1.045 Z: 21 15.492 1.636 0.338 0.865 0.950 0.850 CB 1.220 21 residues pruned to eliminate duplicates Z: 15 9.142 1.663 0.331 0.677 0.857 0.643 CB 1.094 11 residues pruned to eliminate duplicates Z: 17 16.403 1.674 0.466 0.912 0.938 0.812 CB 1.261 17 residues pruned to eliminate duplicates Z: 15 10.830 1.654 0.169 0.790 1.000 0.714 CB 1.160 15 residues pruned to eliminate duplicates Z: 21 15.276 1.657 0.379 0.786 1.000 0.800 CB 1.163 21 residues pruned to eliminate duplicates Z: 13 9.597 1.622 0.106 0.808 1.000 0.583 CB 1.181 13 residues pruned to eliminate duplicates Z: 17 14.558 1.658 0.397 0.888 0.938 0.750 CB 1.208 17 residues pruned to eliminate duplicates Z: 15 10.839 1.690 0.242 0.753 1.000 0.571 CB 1.102 15 residues pruned to eliminate duplicates Z: 10 10.342 1.677 0.529 0.795 0.889 0.667 CB 1.168 10 residues pruned to eliminate duplicates Z: 22 18.154 1.667 0.561 0.778 0.952 0.714 CB 1.251 22 residues pruned to eliminate duplicates Z: 21 18.778 1.632 0.657 0.817 1.000 0.750 CB 1.179 24 residues pruned to eliminate duplicates Z: 20 15.948 1.603 0.659 0.846 0.895 0.684 CB 1.142 20 residues pruned to eliminate duplicates Z: 23 17.487 1.636 0.567 0.785 0.955 0.773 CB 1.185 20 residues pruned to eliminate duplicates Z: 19 19.451 1.644 0.598 0.905 1.000 0.889 CB 1.242 19 residues pruned to eliminate duplicates Z: 15 19.242 1.699 0.868 0.857 1.000 0.786 CB 1.194 15 residues pruned to eliminate duplicates Z: 23 15.963 1.637 0.717 0.778 0.864 0.636 CB 1.097 23 residues pruned to eliminate duplicates Z: 23 17.518 1.643 0.695 0.784 0.955 0.773 CB 1.094 23 residues pruned to eliminate duplicates Z: 24 17.674 1.609 0.749 0.787 0.913 0.609 CB 1.114 35 residues pruned to eliminate duplicates Z: 19 21.469 1.666 0.810 0.905 1.000 0.722 CB 1.195 19 residues pruned to eliminate duplicates Z: 17 21.409 1.670 0.913 0.908 0.938 0.625 CB 1.268 17 residues pruned to eliminate duplicates Z: 13 21.816 2.006 0.607 0.930 1.000 1.000 CB 1.366 13 residues pruned to eliminate duplicates Z: 27 16.140 1.718 0.518 0.699 0.923 0.577 CB 1.097 27 residues pruned to eliminate duplicates Z: 25 14.335 1.716 0.755 0.555 0.833 0.667 CB 1.106 25 residues pruned to eliminate duplicates Z: 29 15.769 1.775 0.539 0.634 0.857 0.571 CB 1.122 29 residues pruned to eliminate duplicates Z: 11 16.146 1.945 0.572 0.852 0.900 0.900 CB 1.372 11 residues pruned to eliminate duplicates Z: 16 15.751 1.884 0.548 0.750 0.800 0.800 CB 1.395 16 residues pruned to eliminate duplicates Z: 17 18.445 1.811 0.793 0.622 0.875 0.625 N 1.446 17 residues pruned to eliminate duplicates Z: 13 18.919 1.962 0.809 0.773 0.917 0.667 CB 1.319 13 residues pruned to eliminate duplicates Z: 13 18.892 1.907 0.879 0.761 0.917 0.833 CB 1.316 13 residues pruned to eliminate duplicates Z: 17 16.849 1.859 0.776 0.685 0.875 0.750 CB 1.230 17 residues pruned to eliminate duplicates Z: 20 15.324 1.762 0.677 0.745 0.947 0.789 CB 1.008 20 residues pruned to eliminate duplicates Z: 12 21.015 2.014 0.818 0.802 1.000 0.727 CB 1.329 12 residues pruned to eliminate duplicates Z: 19 17.306 1.865 0.653 0.763 1.000 0.611 CB 1.048 19 residues pruned to eliminate duplicates Z: 25 16.504 1.775 0.630 0.806 0.917 0.667 CB 0.972 24 residues pruned to eliminate duplicates Z: 9 8.725 1.582 0.806 0.768 0.875 0.875 CB 0.974 9 residues pruned to eliminate duplicates Z: 9 5.848 1.469 0.664 0.660 1.000 0.875 CB 0.729 9 residues pruned to eliminate duplicates Z: 8 8.450 1.622 0.654 0.867 1.000 1.000 CB 0.871 8 residues pruned to eliminate duplicates Z: 9 6.673 1.487 0.446 0.630 1.000 0.750 CB 0.972 9 residues pruned to eliminate duplicates Z: 14 4.670 1.494 0.219 0.421 0.692 0.462 CB 1.115 14 residues pruned to eliminate duplicates Z: 9 6.157 1.541 0.345 0.616 1.000 0.625 CB 0.941 9 residues pruned to eliminate duplicates Z: 11 7.553 1.573 0.459 0.695 1.000 0.700 CB 0.870 11 residues pruned to eliminate duplicates Z: 7 4.955 1.492 0.713 0.345 0.833 0.500 CA 1.124 6 residues pruned to eliminate duplicates Z: 17 16.751 1.846 0.583 0.785 0.938 0.812 CB 1.189 17 residues pruned to eliminate duplicates Z: 11 13.423 1.830 0.641 0.681 0.900 0.600 CB 1.329 11 residues pruned to eliminate duplicates Z: 13 18.110 1.866 0.589 0.741 0.917 0.917 CB 1.550 13 residues pruned to eliminate duplicates Z: 13 16.067 1.742 0.588 0.831 1.000 0.750 CB 1.259 12 residues pruned to eliminate duplicates Z: 11 14.806 1.816 0.907 0.744 0.800 0.600 CB 1.359 11 residues pruned to eliminate duplicates Z: 18 8.753 1.505 0.666 0.574 0.706 0.529 CB 1.117 18 residues pruned to eliminate duplicates Z: 13 17.948 1.879 1.057 0.686 0.917 0.667 CB 1.233 13 residues pruned to eliminate duplicates Z: 13 12.826 1.855 0.454 0.701 0.833 0.833 CB 1.371 13 residues pruned to eliminate duplicates Z: 17 13.000 1.832 0.548 0.626 0.875 0.500 CB 1.163 17 residues pruned to eliminate duplicates Z: 17 14.239 1.796 0.803 0.623 0.875 0.688 CB 1.118 17 residues pruned to eliminate duplicates Z: 17 16.977 1.791 0.925 0.714 1.000 0.562 CB 1.015 17 residues pruned to eliminate duplicates Z: 18 12.026 1.783 0.786 0.647 0.882 0.647 CB 0.905 18 residues pruned to eliminate duplicates Z: 17 10.705 1.752 0.674 0.698 0.875 0.312 CB 0.870 17 residues pruned to eliminate duplicates Z: 17 13.002 1.819 0.686 0.737 0.875 0.562 CB 0.979 17 residues pruned to eliminate duplicates Z: 17 12.880 1.689 0.775 0.726 0.875 0.312 CB 1.001 17 residues pruned to eliminate duplicates Z: 18 16.015 1.826 0.502 0.742 0.941 0.882 CB 1.212 18 residues pruned to eliminate duplicates 298 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 26 D: 78 E: 23 F: 38 G: 25 H: 36 I: 54 CC for partial structure against native data = 45.14 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.445, Connect. = 0.650 for dens.mod. cycle 1 = 0.300, Contrast = 0.515, Connect. = 0.678 for dens.mod. cycle 2 = 0.300, Contrast = 0.617, Connect. = 0.711 for dens.mod. cycle 3 = 0.300, Contrast = 0.624, Connect. = 0.712 for dens.mod. cycle 4 = 0.300, Contrast = 0.633, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.634, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.637, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.636, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.637, Connect. = 0.718 for dens.mod. cycle 9 = 0.300, Contrast = 0.636, Connect. = 0.718 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1155 peaks > 0.5 sigma used to seed fragment search Space for about 477 unique residues taking solvent into account 245 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 9.795 1.813 0.751 0.599 0.857 0.714 CB 1.237 B: 12 21.542 1.932 0.674 0.894 1.000 0.909 CB 1.440 C: 11 6.723 1.771 0.584 0.323 0.900 0.400 CB 1.022 D: 10 16.236 1.877 0.494 0.850 1.000 0.889 CB 1.429 E: 16 6.233 1.655 0.440 0.229 0.733 0.333 CB 1.264 F: 10 21.851 2.186 0.992 0.645 1.000 0.778 CB 1.461 G: 7 4.146 1.824 -0.232 0.748 1.000 0.667 CB 0.969 H: 14 14.810 1.907 0.259 0.860 1.000 0.769 CB 1.257 11 residues pruned to eliminate duplicates I: 14 13.954 1.976 0.571 0.461 1.000 0.692 CB 1.297 J: 16 15.382 1.811 0.688 0.678 0.867 0.600 CB 1.273 10 residues pruned to eliminate duplicates K: 9 13.785 2.047 0.929 0.682 0.875 0.875 CB 1.194 9 residues pruned to eliminate duplicates L: 7 5.613 1.593 0.120 0.711 0.833 0.500 CB 1.273 6 residues pruned to eliminate duplicates M: 16 7.903 1.702 0.457 0.451 0.867 0.467 CB 0.998 9 residues pruned to eliminate duplicates N: 16 13.245 1.896 0.688 0.469 1.000 0.667 CB 1.103 14 residues pruned to eliminate duplicates O: 12 13.828 1.681 0.622 0.865 0.909 0.727 CB 1.233 13 residues pruned to eliminate duplicates P: 17 19.209 1.863 0.565 0.858 0.875 0.812 CA 1.386 Q: 14 14.067 1.945 0.576 0.523 1.000 0.769 CB 1.244 14 residues pruned to eliminate duplicates R: 8 6.274 1.601 0.578 0.867 0.857 0.857 CB 0.801 S: 17 20.265 1.876 0.330 0.913 1.000 1.000 CB 1.437 16 residues pruned to eliminate duplicates T: 17 26.684 1.924 0.762 0.937 1.000 1.000 CB 1.370 17 residues pruned to eliminate duplicates U: 11 12.383 1.813 0.521 0.801 0.900 0.800 CB 1.213 12 residues pruned to eliminate duplicates V: 7 4.216 1.497 0.739 0.385 0.833 0.667 CA 0.897 W: 10 6.529 1.823 0.295 0.395 0.889 0.667 CB 1.158 11 residues pruned to eliminate duplicates X: 16 10.108 1.888 0.764 0.380 0.933 0.600 CB 0.954 Y: 10 13.211 2.081 0.827 0.481 0.889 0.778 CB 1.329 10 residues pruned to eliminate duplicates Z: 15 12.836 1.892 0.552 0.464 1.000 0.643 CB 1.212 15 residues pruned to eliminate duplicates Z: 10 4.851 1.650 0.235 0.361 0.778 0.444 N 1.185 6 residues pruned to eliminate duplicates Z: 6 3.062 1.694 0.379 0.286 0.600 0.600 CB 1.243 6 residues pruned to eliminate duplicates Z: 8 12.332 1.940 0.648 0.725 1.000 0.857 CB 1.190 8 residues pruned to eliminate duplicates Z: 18 19.145 1.791 0.499 0.902 0.941 0.882 CA 1.311 18 residues pruned to eliminate duplicates Z: 7 5.141 1.900 -0.040 0.779 0.833 0.667 CB 1.080 7 residues pruned to eliminate duplicates Z: 11 18.698 1.722 0.804 0.826 1.000 0.700 N 1.435 11 residues pruned to eliminate duplicates Z: 14 15.555 1.734 0.607 0.883 1.000 0.923 CB 1.120 14 residues pruned to eliminate duplicates Z: 6 4.769 1.585 0.701 0.863 1.000 1.000 CB 0.580 Z: 9 12.440 2.119 0.676 0.578 0.875 0.750 CB 1.313 9 residues pruned to eliminate duplicates Z: 15 21.909 1.897 0.671 0.858 1.000 0.714 CB 1.360 14 residues pruned to eliminate duplicates Z: 13 19.213 2.002 0.458 0.912 1.000 1.000 CB 1.346 13 residues pruned to eliminate duplicates Z: 17 27.228 1.851 0.736 0.925 1.000 0.688 CB 1.486 17 residues pruned to eliminate duplicates Z: 10 8.791 1.861 0.308 0.665 0.778 0.444 CB 1.328 7 residues pruned to eliminate duplicates Z: 11 16.133 1.667 0.621 0.843 1.000 0.700 O 1.407 Z: 17 29.648 1.920 0.826 0.933 1.000 0.812 CA 1.475 17 residues pruned to eliminate duplicates Z: 15 15.566 1.639 0.417 0.926 1.000 0.857 CB 1.257 Z: 10 4.910 1.688 0.361 0.348 0.778 0.333 CB 1.080 10 residues pruned to eliminate duplicates Z: 18 7.488 1.802 0.685 0.281 0.824 0.529 CB 0.931 17 residues pruned to eliminate duplicates Z: 10 7.731 1.552 0.283 0.793 0.889 0.667 CB 1.126 Z: 10 10.200 2.001 0.538 0.578 1.000 0.889 CB 1.025 10 residues pruned to eliminate duplicates Z: 17 10.067 1.511 0.562 0.732 0.875 0.438 CB 0.989 Z: 7 5.023 1.484 0.296 0.854 1.000 0.833 CB 0.787 6 residues pruned to eliminate duplicates Z: 15 8.587 1.714 0.247 0.528 0.786 0.429 N 1.329 15 residues pruned to eliminate duplicates Z: 20 13.688 1.614 0.228 0.903 1.000 0.842 CB 1.130 9 residues pruned to eliminate duplicates Z: 9 7.816 1.828 0.869 0.363 1.000 0.875 CB 0.937 9 residues pruned to eliminate duplicates Z: 17 24.718 1.905 0.653 0.929 1.000 0.938 CA 1.373 17 residues pruned to eliminate duplicates Z: 9 5.155 1.856 0.045 0.354 0.875 0.625 CB 1.258 9 residues pruned to eliminate duplicates Z: 7 3.535 1.499 0.426 0.280 0.667 0.500 N 1.298 Z: 7 4.596 1.737 -0.017 0.439 1.000 0.833 N 1.170 7 residues pruned to eliminate duplicates Z: 6 5.483 1.665 -0.074 0.793 1.000 0.600 CB 1.229 Z: 19 21.522 1.793 0.577 0.856 1.000 0.778 CA 1.324 19 residues pruned to eliminate duplicates Z: 6 3.951 1.635 0.294 0.871 1.000 1.000 CB 0.609 6 residues pruned to eliminate duplicates Z: 9 4.960 1.731 0.213 0.464 0.750 0.500 CB 1.155 Z: 7 9.759 1.843 0.788 0.585 1.000 0.667 CB 1.114 Z: 7 5.797 1.558 0.503 0.739 0.833 0.333 CB 0.979 Z: 16 18.566 1.879 0.366 0.940 1.000 0.933 CB 1.297 16 residues pruned to eliminate duplicates Z: 17 10.497 1.570 0.266 0.819 0.938 0.812 CB 1.068 16 residues pruned to eliminate duplicates Z: 11 6.538 1.602 0.742 0.590 0.900 0.700 CB 0.755 11 residues pruned to eliminate duplicates Z: 20 18.243 1.624 0.644 0.815 0.947 0.684 CB 1.258 Z: 11 15.890 1.805 0.465 0.924 1.000 0.800 CB 1.334 11 residues pruned to eliminate duplicates Z: 17 20.834 1.857 0.536 0.931 1.000 1.000 CA 1.275 17 residues pruned to eliminate duplicates Z: 13 18.618 1.984 0.430 0.934 1.000 0.917 CB 1.321 13 residues pruned to eliminate duplicates Z: 15 20.657 1.858 0.478 0.897 1.000 0.857 CB 1.439 15 residues pruned to eliminate duplicates Z: 18 27.869 1.856 0.837 0.912 1.000 0.824 N 1.404 18 residues pruned to eliminate duplicates Z: 14 19.328 1.656 0.714 0.892 1.000 0.923 CB 1.357 14 residues pruned to eliminate duplicates Z: 11 7.471 1.620 0.353 0.401 0.900 0.700 O 1.329 9 residues pruned to eliminate duplicates Z: 10 7.027 1.533 0.109 0.863 1.000 0.889 CB 1.011 8 residues pruned to eliminate duplicates Z: 11 10.060 1.623 0.326 0.781 1.000 0.500 CB 1.155 11 residues pruned to eliminate duplicates Z: 9 4.717 1.716 0.772 0.799 0.875 0.750 CB 0.483 Z: 6 3.266 1.549 0.229 0.500 0.800 0.400 CB 0.959 Z: 9 7.339 1.662 0.208 0.838 0.875 0.875 CB 1.104 9 residues pruned to eliminate duplicates Z: 7 4.086 1.695 0.166 0.414 0.833 0.667 CB 1.108 Z: 7 12.216 1.593 1.199 0.723 0.833 0.833 CB 1.398 Z: 12 9.835 1.555 0.671 0.859 0.909 0.727 CB 0.924 Z: 10 10.767 1.636 0.541 0.926 1.000 1.000 CB 0.998 10 residues pruned to eliminate duplicates Z: 15 13.548 1.503 0.570 0.858 1.000 0.857 O 1.130 15 residues pruned to eliminate duplicates Z: 14 11.857 1.948 0.525 0.416 0.923 0.615 CB 1.309 14 residues pruned to eliminate duplicates Z: 9 6.184 1.698 0.223 0.497 0.875 0.750 CB 1.207 13 residues pruned to eliminate duplicates Z: 18 14.020 1.577 0.409 0.878 0.941 0.824 CB 1.180 22 residues pruned to eliminate duplicates Z: 12 12.402 1.726 0.326 0.887 1.000 0.818 CB 1.178 12 residues pruned to eliminate duplicates Z: 6 9.877 1.731 1.022 0.792 1.000 0.800 CB 0.977 3 residues pruned to eliminate duplicates Z: 26 13.465 1.546 0.494 0.858 0.840 0.520 CB 1.022 28 residues pruned to eliminate duplicates Z: 16 6.767 1.486 0.638 0.901 0.933 0.733 CB 0.549 7 1.758 1.610 -0.135 0.374 0.667 0.333 CB 0.884 ? Z: 12 6.342 1.442 0.492 0.567 0.818 0.455 O 1.018 Z: 8 4.023 1.475 0.504 0.539 1.000 0.714 CB 0.659 Z: 11 8.446 1.643 0.661 0.691 0.800 0.500 CB 1.027 11 residues pruned to eliminate duplicates Z: 6 4.478 1.547 0.422 0.763 1.000 0.400 CB 0.720 6 residues pruned to eliminate duplicates Z: 9 12.183 1.705 0.681 0.848 0.875 0.625 CB 1.275 9 residues pruned to eliminate duplicates Z: 8 4.984 1.773 0.774 0.882 1.000 0.857 CB 0.433 Z: 17 9.664 1.494 0.423 0.615 0.938 0.250 N 1.087 17 residues pruned to eliminate duplicates Z: 11 7.403 1.728 0.229 0.741 0.900 0.600 CB 0.987 10 residues pruned to eliminate duplicates Z: 7 4.812 1.460 0.658 0.763 1.000 0.500 N 0.643 7 residues pruned to eliminate duplicates Z: 9 3.673 1.313 0.115 0.715 0.875 0.625 CB 0.834 Z: 16 23.179 1.834 0.817 0.872 1.000 0.867 CB 1.309 16 residues pruned to eliminate duplicates Z: 25 13.666 1.563 0.282 0.848 0.958 0.750 CB 1.077 26 residues pruned to eliminate duplicates Z: 9 5.516 1.481 0.201 0.774 1.000 0.750 CB 0.861 10 residues pruned to eliminate duplicates Z: 6 3.329 1.519 0.143 0.611 0.800 0.600 CB 0.965 Z: 19 4.227 1.564 -0.112 0.422 0.667 0.278 CB 1.168 19 residues pruned to eliminate duplicates Z: 11 5.029 1.771 0.351 0.594 0.900 0.700 CB 0.675 9 residues pruned to eliminate duplicates Z: 11 5.422 1.702 0.290 0.414 0.800 0.600 CB 1.067 11 residues pruned to eliminate duplicates Z: 28 14.189 1.563 0.748 0.812 0.852 0.556 CB 0.894 25 residues pruned to eliminate duplicates Z: 10 6.174 1.611 0.391 0.721 0.889 0.556 CB 0.846 10 residues pruned to eliminate duplicates Z: 7 2.547 1.310 0.880 0.404 0.667 0.500 N 0.701 6 residues pruned to eliminate duplicates Z: 13 9.404 1.654 0.997 0.564 0.833 0.667 N 0.927 13 residues pruned to eliminate duplicates Z: 10 4.091 1.453 0.230 0.651 0.778 0.556 CB 0.852 10 residues pruned to eliminate duplicates Z: 21 16.285 1.607 0.507 0.847 0.950 0.850 CB 1.174 20 residues pruned to eliminate duplicates Z: 16 12.240 1.894 0.626 0.400 0.933 0.600 CB 1.221 16 residues pruned to eliminate duplicates Z: 6 2.726 1.519 0.993 0.330 0.400 0.400 O 1.213 Z: 7 3.312 1.443 0.571 0.242 0.833 0.500 CB 0.965 Z: 17 9.673 1.594 0.457 0.595 0.875 0.562 CB 1.087 8 residues pruned to eliminate duplicates Z: 7 4.100 1.590 0.305 0.538 1.000 0.500 CB 0.777 Z: 14 17.397 1.813 0.647 0.721 0.923 0.846 CB 1.434 14 residues pruned to eliminate duplicates 6 0.739 1.332 0.485 0.290 0.800 0.800 CB 0.264 ? Z: 18 10.217 1.448 0.569 0.694 0.941 0.471 CB 0.970 18 residues pruned to eliminate duplicates Z: 8 8.560 1.639 0.577 0.891 1.000 1.000 CB 0.900 8 residues pruned to eliminate duplicates Z: 14 11.980 1.573 0.448 0.897 0.923 0.846 CB 1.131 14 residues pruned to eliminate duplicates Z: 7 5.219 1.335 0.442 0.557 1.000 0.667 CB 1.047 Z: 7 2.374 1.395 0.428 0.226 0.833 0.333 CB 0.805 Z: 27 13.921 1.523 0.353 0.849 0.885 0.692 CB 1.110 27 residues pruned to eliminate duplicates Z: 14 12.475 1.965 0.501 0.481 1.000 0.615 CB 1.195 14 residues pruned to eliminate duplicates Z: 17 16.823 1.652 0.500 0.925 0.938 0.875 CB 1.272 17 residues pruned to eliminate duplicates Z: 11 13.178 1.629 0.799 0.766 0.900 0.700 N 1.248 11 residues pruned to eliminate duplicates Z: 17 14.231 1.791 0.587 0.588 0.875 0.625 CB 1.315 17 residues pruned to eliminate duplicates Z: 23 14.576 1.559 0.395 0.843 0.909 0.773 CB 1.170 23 residues pruned to eliminate duplicates Z: 14 17.988 1.549 0.950 0.867 0.923 0.769 CB 1.309 14 residues pruned to eliminate duplicates Z: 8 6.377 1.495 0.814 0.911 1.000 1.000 CB 0.630 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 5.276 1.786 0.055 0.527 0.875 0.750 CB 1.102 9 residues pruned to eliminate duplicates Z: 13 6.364 1.633 0.338 0.495 0.833 0.500 CB 1.015 13 residues pruned to eliminate duplicates Z: 10 5.320 1.614 0.336 0.289 0.778 0.556 N 1.340 10 residues pruned to eliminate duplicates Z: 8 5.371 1.813 0.394 0.257 0.857 0.286 CB 1.238 8 residues pruned to eliminate duplicates Z: 10 6.703 1.777 0.571 0.231 0.778 0.333 CB 1.407 10 residues pruned to eliminate duplicates Z: 7 2.629 1.572 -0.019 0.411 0.833 0.333 CB 0.917 Z: 6 6.437 1.579 0.830 0.417 1.000 0.400 CB 1.086 6 residues pruned to eliminate duplicates Z: 6 2.170 1.312 0.575 0.343 1.000 0.800 N 0.557 6 residues pruned to eliminate duplicates Z: 20 13.308 1.616 0.706 0.513 0.895 0.316 CB 1.222 17 residues pruned to eliminate duplicates Z: 10 8.460 1.660 0.468 0.753 0.778 0.444 CB 1.187 10 residues pruned to eliminate duplicates Z: 19 10.093 1.591 0.418 0.476 0.889 0.389 N 1.215 19 residues pruned to eliminate duplicates Z: 18 12.830 1.686 0.426 0.536 0.941 0.412 CB 1.327 19 residues pruned to eliminate duplicates Z: 8 9.244 1.640 0.551 0.875 1.000 0.857 CB 0.999 8 residues pruned to eliminate duplicates Z: 12 10.017 1.716 0.370 0.711 0.909 0.727 CB 1.167 12 residues pruned to eliminate duplicates Z: 18 12.386 1.682 0.455 0.607 0.882 0.471 CB 1.257 18 residues pruned to eliminate duplicates Z: 6 8.932 1.767 0.506 0.818 0.800 0.800 CB 1.423 6 residues pruned to eliminate duplicates Z: 8 11.163 1.733 0.450 0.755 1.000 0.857 CB 1.339 8 residues pruned to eliminate duplicates Z: 14 10.827 1.676 0.233 0.752 0.923 0.538 CB 1.257 14 residues pruned to eliminate duplicates Z: 35 18.760 1.720 0.717 0.558 0.912 0.441 CB 1.129 28 residues pruned to eliminate duplicates Z: 6 2.223 1.786 -0.299 0.300 0.800 0.400 CA 1.242 6 residues pruned to eliminate duplicates Z: 9 13.570 2.166 1.056 0.575 0.875 0.750 CB 1.146 9 residues pruned to eliminate duplicates Z: 12 14.878 2.041 0.824 0.584 0.909 0.636 CB 1.223 12 residues pruned to eliminate duplicates Z: 10 12.682 2.043 0.828 0.540 0.889 0.667 CB 1.225 10 residues pruned to eliminate duplicates Z: 13 14.512 1.889 0.832 0.548 0.917 0.667 CB 1.260 13 residues pruned to eliminate duplicates Z: 11 13.757 2.018 0.933 0.563 0.900 0.600 CB 1.166 11 residues pruned to eliminate duplicates Z: 11 14.212 2.017 0.847 0.538 1.000 0.700 CB 1.162 11 residues pruned to eliminate duplicates Z: 12 11.229 2.038 0.363 0.527 1.000 0.727 CB 1.187 12 residues pruned to eliminate duplicates Z: 12 7.843 1.570 0.240 0.574 0.909 0.545 N 1.245 10 residues pruned to eliminate duplicates Z: 18 16.491 1.634 0.395 0.926 1.000 1.000 CB 1.231 21 residues pruned to eliminate duplicates Z: 16 10.656 1.543 0.335 0.876 0.933 0.733 CB 1.041 16 residues pruned to eliminate duplicates Z: 26 14.304 1.618 0.351 0.678 0.960 0.600 CB 1.158 26 residues pruned to eliminate duplicates Z: 20 17.105 1.608 0.450 0.841 1.000 0.737 CB 1.255 18 residues pruned to eliminate duplicates Z: 20 16.763 1.611 0.545 0.928 1.000 0.789 CB 1.082 21 residues pruned to eliminate duplicates Z: 17 12.565 1.507 0.487 0.857 0.938 0.750 CB 1.102 17 residues pruned to eliminate duplicates Z: 16 15.713 1.576 0.701 0.876 0.933 0.733 CB 1.178 16 residues pruned to eliminate duplicates Z: 21 14.487 1.592 0.475 0.761 0.900 0.700 CB 1.215 21 residues pruned to eliminate duplicates Z: 25 13.266 1.594 0.614 0.722 0.792 0.458 CB 1.088 25 residues pruned to eliminate duplicates Z: 21 13.215 1.573 0.553 0.775 0.900 0.450 N 1.054 21 residues pruned to eliminate duplicates Z: 16 13.666 1.574 0.557 0.857 0.933 0.333 CB 1.137 16 residues pruned to eliminate duplicates Z: 27 15.865 1.640 0.513 0.797 0.885 0.346 CB 1.093 27 residues pruned to eliminate duplicates Z: 20 11.699 1.575 0.392 0.744 0.947 0.368 CB 1.039 20 residues pruned to eliminate duplicates Z: 15 13.878 1.578 0.759 0.841 0.857 0.500 CB 1.163 15 residues pruned to eliminate duplicates Z: 22 11.346 1.561 0.532 0.739 0.857 0.524 CB 0.975 22 residues pruned to eliminate duplicates Z: 30 16.702 1.660 0.434 0.789 0.966 0.724 CB 1.047 33 residues pruned to eliminate duplicates Z: 24 16.680 1.612 0.562 0.889 0.870 0.435 CB 1.144 24 residues pruned to eliminate duplicates Z: 28 14.751 1.660 0.436 0.763 0.889 0.444 CB 1.061 28 residues pruned to eliminate duplicates Z: 42 14.215 1.672 0.477 0.590 0.878 0.561 CB 0.939 42 residues pruned to eliminate duplicates Z: 11 9.855 1.707 0.411 0.843 0.900 0.600 CB 1.071 11 residues pruned to eliminate duplicates Z: 16 9.584 1.689 0.281 0.606 1.000 0.533 CB 1.034 16 residues pruned to eliminate duplicates Z: 16 6.747 1.691 0.212 0.539 0.867 0.600 CB 0.944 16 residues pruned to eliminate duplicates Z: 30 11.548 1.601 0.465 0.730 0.759 0.655 CB 0.980 30 residues pruned to eliminate duplicates Z: 41 15.811 1.608 0.403 0.595 0.850 0.625 CB 1.190 41 residues pruned to eliminate duplicates Z: 15 10.453 1.713 0.408 0.661 1.000 0.500 CB 0.997 15 residues pruned to eliminate duplicates Z: 14 10.408 1.748 0.350 0.638 0.923 0.615 CB 1.164 14 residues pruned to eliminate duplicates Z: 35 12.301 1.757 0.498 0.489 0.882 0.647 CB 0.918 34 residues pruned to eliminate duplicates Z: 6 3.049 1.475 0.090 0.187 1.000 0.400 O 1.235 6 residues pruned to eliminate duplicates Z: 23 7.042 1.620 0.371 0.525 0.773 0.500 CB 0.853 23 residues pruned to eliminate duplicates Z: 17 9.420 1.673 0.376 0.592 1.000 0.438 CB 0.936 17 residues pruned to eliminate duplicates Z: 16 8.881 1.720 0.140 0.655 1.000 0.533 CB 1.012 16 residues pruned to eliminate duplicates Z: 39 12.244 1.752 0.504 0.444 0.868 0.474 CB 0.919 35 residues pruned to eliminate duplicates Z: 8 6.715 1.460 0.867 0.572 0.857 0.571 CB 1.013 8 residues pruned to eliminate duplicates Z: 16 8.736 1.916 0.621 0.368 0.933 0.467 CB 0.896 16 residues pruned to eliminate duplicates Z: 9 4.653 1.920 0.417 0.398 0.875 0.750 CB 0.770 9 residues pruned to eliminate duplicates Z: 17 8.001 1.893 0.621 0.402 0.875 0.688 CB 0.825 17 residues pruned to eliminate duplicates Z: 16 10.736 1.898 0.732 0.436 0.933 0.667 CB 0.965 16 residues pruned to eliminate duplicates Z: 17 9.755 1.800 0.946 0.379 0.875 0.625 CB 0.905 17 residues pruned to eliminate duplicates Z: 16 8.347 1.847 0.603 0.359 0.933 0.467 CB 0.908 16 residues pruned to eliminate duplicates Z: 15 10.729 1.851 0.816 0.455 0.929 0.714 CB 0.962 15 residues pruned to eliminate duplicates Z: 27 6.296 1.713 0.372 0.269 0.808 0.500 CB 0.846 27 residues pruned to eliminate duplicates Z: 15 13.145 1.930 0.967 0.393 1.000 0.571 CB 1.036 15 residues pruned to eliminate duplicates Z: 23 8.297 1.757 0.588 0.328 0.864 0.455 CB 0.887 23 residues pruned to eliminate duplicates Z: 20 10.411 1.802 0.748 0.357 0.895 0.474 CB 0.989 20 residues pruned to eliminate duplicates Z: 6 3.858 1.310 0.222 0.618 1.000 0.800 CB 0.964 4 residues pruned to eliminate duplicates Z: 6 3.294 1.170 0.614 0.314 1.000 0.200 O 0.958 6 residues pruned to eliminate duplicates Z: 19 14.562 1.648 0.781 0.535 0.944 0.611 CB 1.196 10 residues pruned to eliminate duplicates 6 1.853 1.184 1.163 0.242 0.800 0.200 N 0.545 ? Z: 6 4.145 1.404 0.829 0.307 0.800 0.400 CA 1.117 Z: 16 11.833 1.659 0.411 0.681 0.867 0.733 CB 1.274 10 residues pruned to eliminate duplicates Z: 16 12.700 1.568 0.431 0.775 0.867 0.733 O 1.322 16 residues pruned to eliminate duplicates Z: 18 12.129 1.731 0.391 0.510 0.941 0.529 CB 1.286 17 residues pruned to eliminate duplicates Z: 13 12.244 1.616 0.369 0.795 0.917 0.667 CB 1.346 13 residues pruned to eliminate duplicates Z: 18 12.708 1.702 0.564 0.630 0.824 0.647 CB 1.245 18 residues pruned to eliminate duplicates Z: 16 8.739 1.814 0.349 0.433 0.733 0.267 CB 1.347 31 residues pruned to eliminate duplicates Z: 21 16.672 1.641 0.473 0.880 0.900 0.800 CB 1.241 21 residues pruned to eliminate duplicates Z: 12 8.929 1.554 0.627 0.507 0.909 0.545 CB 1.163 12 residues pruned to eliminate duplicates Z: 34 16.727 1.674 0.426 0.709 0.939 0.576 CB 1.074 34 residues pruned to eliminate duplicates Z: 27 14.966 1.703 0.491 0.621 0.846 0.538 CB 1.218 27 residues pruned to eliminate duplicates Z: 29 17.622 1.625 0.573 0.698 0.893 0.536 CB 1.217 29 residues pruned to eliminate duplicates Z: 21 10.320 1.608 0.548 0.574 0.750 0.550 CB 1.151 21 residues pruned to eliminate duplicates Z: 22 13.711 1.641 0.400 0.666 0.952 0.762 CB 1.173 22 residues pruned to eliminate duplicates Z: 21 13.086 1.640 0.540 0.737 0.900 0.650 CB 1.041 22 residues pruned to eliminate duplicates Z: 21 16.206 1.645 0.464 0.852 0.900 0.650 CB 1.236 21 residues pruned to eliminate duplicates Z: 11 8.314 1.509 0.471 0.832 1.000 0.900 CB 0.889 10 residues pruned to eliminate duplicates Z: 21 13.619 1.638 0.367 0.896 0.850 0.600 CB 1.146 22 residues pruned to eliminate duplicates Z: 11 10.282 1.460 0.624 0.905 1.000 0.800 CB 0.976 10 residues pruned to eliminate duplicates Z: 14 10.174 1.527 0.623 0.837 0.846 0.692 CB 1.006 14 residues pruned to eliminate duplicates Z: 8 6.814 1.666 0.616 0.830 0.857 0.571 CB 0.839 8 residues pruned to eliminate duplicates Z: 30 18.415 1.693 0.638 0.679 0.897 0.483 CB 1.166 30 residues pruned to eliminate duplicates Z: 10 8.272 1.777 0.804 0.325 0.889 0.556 CB 1.174 10 residues pruned to eliminate duplicates Z: 10 6.365 1.781 0.453 0.362 0.889 0.444 CB 1.070 10 residues pruned to eliminate duplicates Z: 13 6.229 1.717 0.624 0.280 0.833 0.583 CB 0.992 11 residues pruned to eliminate duplicates Z: 11 6.732 1.708 0.195 0.830 1.000 0.900 CB 0.784 10 residues pruned to eliminate duplicates Z: 12 7.109 1.711 0.345 0.740 1.000 0.727 CB 0.751 12 residues pruned to eliminate duplicates Z: 12 7.756 1.746 0.305 0.754 1.000 0.818 CB 0.819 11 residues pruned to eliminate duplicates Z: 11 8.755 1.645 0.487 0.869 1.000 0.800 CB 0.826 11 residues pruned to eliminate duplicates Z: 30 12.450 1.748 0.545 0.444 0.862 0.552 CB 1.051 26 residues pruned to eliminate duplicates Z: 11 9.989 1.656 0.597 0.903 1.000 1.000 CB 0.852 11 residues pruned to eliminate duplicates Z: 23 11.986 1.767 0.595 0.512 0.909 0.682 CB 0.985 23 residues pruned to eliminate duplicates Z: 17 5.905 1.677 0.295 0.528 0.812 0.500 CB 0.814 17 residues pruned to eliminate duplicates Z: 13 7.119 1.720 0.427 0.674 0.917 0.750 CB 0.778 13 residues pruned to eliminate duplicates Z: 13 6.404 1.559 0.476 0.646 0.833 0.583 CB 0.841 13 residues pruned to eliminate duplicates Z: 30 11.898 1.697 0.432 0.471 0.897 0.655 CB 1.044 31 residues pruned to eliminate duplicates Z: 6 2.192 1.486 0.290 0.209 0.800 0.600 CA 0.903 6 residues pruned to eliminate duplicates Z: 12 14.761 2.016 0.598 0.543 1.000 0.455 CB 1.325 13 residues pruned to eliminate duplicates Z: 6 6.017 1.519 0.773 0.397 1.000 0.600 CB 1.114 6 residues pruned to eliminate duplicates Z: 15 12.923 1.932 0.495 0.431 1.000 0.714 CB 1.285 15 residues pruned to eliminate duplicates Z: 16 13.140 1.873 0.743 0.436 0.933 0.733 CB 1.190 16 residues pruned to eliminate duplicates Z: 16 13.348 1.937 0.663 0.400 0.933 0.667 CB 1.274 16 residues pruned to eliminate duplicates Z: 9 13.612 1.891 0.908 0.622 1.000 0.875 CB 1.188 8 residues pruned to eliminate duplicates Z: 16 11.643 1.529 0.440 0.703 1.000 0.733 CB 1.134 13 residues pruned to eliminate duplicates Z: 14 7.449 1.659 0.343 0.718 0.692 0.615 CB 1.100 14 residues pruned to eliminate duplicates Z: 18 10.346 1.618 0.430 0.674 0.824 0.529 CB 1.122 18 residues pruned to eliminate duplicates Z: 22 9.185 1.525 0.451 0.491 0.810 0.524 N 1.130 16 residues pruned to eliminate duplicates Z: 16 12.433 1.627 0.545 0.885 1.000 0.667 CB 0.922 16 residues pruned to eliminate duplicates Z: 12 9.822 1.633 0.315 0.825 1.000 0.727 CB 1.041 12 residues pruned to eliminate duplicates Z: 18 16.070 1.589 0.554 0.876 0.941 0.706 CB 1.219 18 residues pruned to eliminate duplicates Z: 14 15.377 1.699 0.564 0.841 0.923 0.692 CB 1.296 14 residues pruned to eliminate duplicates Z: 19 16.228 1.599 0.621 0.824 0.944 0.778 CB 1.180 19 residues pruned to eliminate duplicates Z: 17 16.142 1.633 0.598 0.876 0.938 0.625 CB 1.199 17 residues pruned to eliminate duplicates Z: 20 15.456 1.582 0.610 0.767 0.895 0.526 CB 1.229 20 residues pruned to eliminate duplicates Z: 15 15.234 1.509 0.730 0.791 0.929 0.429 CA 1.301 15 residues pruned to eliminate duplicates Z: 20 16.782 1.563 0.654 0.764 0.947 0.579 N 1.243 20 residues pruned to eliminate duplicates Z: 14 17.528 1.659 0.796 0.827 0.923 0.692 CB 1.331 14 residues pruned to eliminate duplicates Z: 17 18.637 1.634 0.713 0.895 1.000 0.625 CB 1.194 29 residues pruned to eliminate duplicates Z: 20 20.955 1.615 0.789 0.872 0.947 0.737 CB 1.281 17 residues pruned to eliminate duplicates Z: 20 17.779 1.534 0.804 0.922 1.000 0.947 CB 1.037 19 residues pruned to eliminate duplicates Z: 16 21.704 1.613 1.008 0.934 1.000 0.867 CB 1.206 15 residues pruned to eliminate duplicates Z: 16 18.793 1.575 0.932 0.910 1.000 0.800 CB 1.131 16 residues pruned to eliminate duplicates Z: 16 20.378 1.601 0.965 0.929 1.000 0.600 CB 1.170 16 residues pruned to eliminate duplicates Z: 8 8.755 1.744 0.513 0.762 0.857 0.571 CB 1.159 9 residues pruned to eliminate duplicates Z: 17 15.379 1.805 0.466 0.762 0.938 0.625 CB 1.228 17 residues pruned to eliminate duplicates Z: 18 11.285 1.858 0.415 0.670 0.824 0.647 CB 1.080 18 residues pruned to eliminate duplicates Z: 18 14.014 1.893 0.475 0.694 0.824 0.706 CB 1.238 18 residues pruned to eliminate duplicates Z: 12 12.357 1.894 0.485 0.851 1.000 0.727 CB 0.981 12 residues pruned to eliminate duplicates Z: 17 16.192 1.881 0.484 0.676 0.875 0.500 CB 1.409 17 residues pruned to eliminate duplicates Z: 25 15.522 1.771 0.578 0.574 0.792 0.583 CB 1.333 25 residues pruned to eliminate duplicates Z: 19 15.652 1.813 0.541 0.615 0.833 0.556 N 1.421 19 residues pruned to eliminate duplicates Z: 22 16.306 1.783 0.541 0.570 0.905 0.667 CB 1.337 22 residues pruned to eliminate duplicates Z: 23 16.419 1.771 0.665 0.563 0.864 0.591 CB 1.294 23 residues pruned to eliminate duplicates Z: 19 18.518 1.894 0.599 0.672 0.944 0.611 CB 1.303 19 residues pruned to eliminate duplicates Z: 16 18.333 1.881 0.689 0.761 0.867 0.667 CB 1.363 16 residues pruned to eliminate duplicates Z: 17 18.060 1.884 0.678 0.713 0.875 0.688 CB 1.346 17 residues pruned to eliminate duplicates Z: 16 16.028 1.910 0.514 0.773 0.867 0.667 CB 1.297 16 residues pruned to eliminate duplicates Z: 17 18.666 1.937 0.797 0.691 0.875 0.750 CB 1.286 17 residues pruned to eliminate duplicates Z: 27 20.128 1.811 0.618 0.739 0.962 0.769 CB 1.131 27 residues pruned to eliminate duplicates Z: 10 8.868 1.612 0.180 0.885 1.000 0.778 CB 1.122 10 residues pruned to eliminate duplicates Z: 28 17.890 1.737 0.606 0.755 0.889 0.630 CB 1.106 28 residues pruned to eliminate duplicates Z: 26 18.185 1.802 0.568 0.746 0.960 0.640 CB 1.077 26 residues pruned to eliminate duplicates Z: 26 20.550 1.816 0.659 0.725 0.920 0.680 CB 1.211 26 residues pruned to eliminate duplicates Z: 23 20.112 1.822 0.551 0.787 0.955 0.773 CB 1.236 23 residues pruned to eliminate duplicates Z: 11 8.693 1.489 0.475 0.579 0.900 0.500 CA 1.289 11 residues pruned to eliminate duplicates Z: 9 8.162 1.642 0.796 0.628 0.875 0.500 CB 0.991 9 residues pruned to eliminate duplicates Z: 10 7.300 1.481 0.630 0.546 0.889 0.444 CB 1.084 10 residues pruned to eliminate duplicates Z: 26 19.747 1.787 0.610 0.790 0.960 0.800 CB 1.108 26 residues pruned to eliminate duplicates Z: 23 9.518 1.702 0.444 0.468 0.682 0.455 CB 1.251 23 residues pruned to eliminate duplicates Z: 19 15.299 1.825 0.421 0.606 0.889 0.611 CB 1.415 15 residues pruned to eliminate duplicates Z: 13 12.990 1.713 0.510 0.729 0.917 0.583 CB 1.286 13 residues pruned to eliminate duplicates Z: 35 16.859 1.768 0.388 0.579 0.882 0.676 CB 1.238 34 residues pruned to eliminate duplicates Z: 12 14.803 1.823 0.509 0.817 0.909 0.818 CB 1.355 12 residues pruned to eliminate duplicates Z: 13 12.764 1.782 0.474 0.735 0.833 0.750 CB 1.364 13 residues pruned to eliminate duplicates Z: 19 14.156 1.795 0.533 0.557 0.778 0.611 CB 1.476 19 residues pruned to eliminate duplicates Z: 18 17.393 1.891 0.598 0.587 0.882 0.588 CB 1.456 18 residues pruned to eliminate duplicates Z: 16 19.923 1.888 0.659 0.709 0.933 0.600 CB 1.456 17 residues pruned to eliminate duplicates Z: 11 23.578 1.889 0.829 0.915 1.000 0.800 CB 1.525 11 residues pruned to eliminate duplicates Z: 16 15.894 1.930 0.520 0.614 0.867 0.667 CB 1.449 16 residues pruned to eliminate duplicates Z: 20 12.299 1.810 0.500 0.522 0.842 0.474 CB 1.207 20 residues pruned to eliminate duplicates Z: 15 18.285 1.922 0.625 0.745 0.929 0.857 CB 1.354 15 residues pruned to eliminate duplicates Z: 16 14.824 1.840 0.620 0.668 0.867 0.667 CB 1.268 16 residues pruned to eliminate duplicates Z: 16 12.628 1.831 0.561 0.653 0.800 0.533 CB 1.237 16 residues pruned to eliminate duplicates Z: 18 13.995 1.837 0.655 0.544 0.824 0.647 CB 1.299 18 residues pruned to eliminate duplicates Z: 22 13.400 1.745 0.672 0.524 0.810 0.571 CB 1.209 22 residues pruned to eliminate duplicates Z: 17 8.096 1.814 0.243 0.631 0.938 0.750 CB 0.846 17 residues pruned to eliminate duplicates Z: 10 7.402 1.768 0.321 0.518 0.889 0.556 CB 1.167 8 residues pruned to eliminate duplicates Z: 18 22.133 1.904 0.523 0.832 1.000 0.882 CB 1.390 18 residues pruned to eliminate duplicates Z: 19 18.203 1.914 0.324 0.771 1.000 0.944 CB 1.332 19 residues pruned to eliminate duplicates Z: 25 14.233 1.755 0.418 0.650 0.958 0.792 CB 1.059 25 residues pruned to eliminate duplicates Z: 18 18.321 1.903 0.384 0.808 1.000 0.824 CB 1.290 18 residues pruned to eliminate duplicates Z: 20 16.114 1.873 0.340 0.714 1.000 0.789 CB 1.214 20 residues pruned to eliminate duplicates Z: 15 19.776 1.970 0.358 0.900 1.000 0.857 CB 1.411 15 residues pruned to eliminate duplicates Z: 16 17.138 1.873 0.434 0.866 1.000 0.933 CB 1.206 16 residues pruned to eliminate duplicates Z: 20 18.437 1.846 0.525 0.709 1.000 0.842 CB 1.243 20 residues pruned to eliminate duplicates Z: 18 22.103 1.925 0.685 0.800 0.941 0.765 CB 1.350 18 residues pruned to eliminate duplicates Z: 15 27.578 1.960 0.797 0.908 1.000 0.857 CB 1.487 15 residues pruned to eliminate duplicates Z: 16 25.625 1.946 0.722 0.874 0.933 0.867 CB 1.540 16 residues pruned to eliminate duplicates Z: 47 23.435 1.859 0.530 0.620 0.913 0.609 CB 1.188 74 residues pruned to eliminate duplicates Z: 17 26.758 1.869 0.943 0.933 1.000 0.875 CB 1.286 17 residues pruned to eliminate duplicates Z: 16 26.941 1.955 0.815 0.877 0.933 0.800 CB 1.526 16 residues pruned to eliminate duplicates Z: 27 22.322 1.826 0.568 0.677 0.923 0.808 CB 1.407 27 residues pruned to eliminate duplicates Z: 17 29.197 1.954 0.913 0.867 1.000 0.938 CB 1.428 29 residues pruned to eliminate duplicates Z: 17 30.545 1.877 1.003 0.938 1.000 0.750 CB 1.413 16 residues pruned to eliminate duplicates Z: 10 10.081 1.653 0.425 0.728 0.889 0.556 CB 1.307 Z: 7 8.296 1.987 0.293 0.743 0.833 0.500 CB 1.272 9 residues pruned to eliminate duplicates Z: 10 9.487 1.724 0.317 0.719 0.889 0.556 CB 1.284 8 residues pruned to eliminate duplicates Z: 7 9.787 1.912 0.332 0.763 1.000 0.667 CB 1.242 7 residues pruned to eliminate duplicates Z: 15 10.481 1.820 0.403 0.468 0.786 0.357 CB 1.444 13 residues pruned to eliminate duplicates Z: 8 12.063 1.920 0.458 0.751 1.000 0.429 CB 1.302 8 residues pruned to eliminate duplicates 259 residues left after pruning, divided into chains as follows: A: 10 B: 36 C: 58 D: 40 E: 41 F: 22 G: 8 H: 38 I: 6 CC for partial structure against native data = 38.88 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.447, Connect. = 0.638 for dens.mod. cycle 1 = 0.300, Contrast = 0.522, Connect. = 0.669 for dens.mod. cycle 2 = 0.300, Contrast = 0.618, Connect. = 0.705 for dens.mod. cycle 3 = 0.300, Contrast = 0.628, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.637, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.638, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.642, Connect. = 0.714 for dens.mod. cycle 7 = 0.300, Contrast = 0.642, Connect. = 0.715 for dens.mod. cycle 8 = 0.300, Contrast = 0.642, Connect. = 0.716 for dens.mod. cycle 9 = 0.300, Contrast = 0.641, Connect. = 0.717 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1178 peaks > 0.5 sigma used to seed fragment search Space for about 477 unique residues taking solvent into account 260 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 16.620 1.777 0.636 0.762 1.000 0.500 CB 1.432 B: 6 5.988 1.990 0.510 0.426 0.600 0.400 CB 1.604 C: 13 14.821 1.729 0.427 0.827 1.000 0.583 CB 1.306 12 residues pruned to eliminate duplicates D: 17 17.071 2.002 0.614 0.651 0.875 0.625 CB 1.312 E: 8 5.285 1.821 0.599 0.434 0.571 0.429 CB 1.285 F: 13 14.103 1.863 0.550 0.555 0.917 0.750 CB 1.458 10 residues pruned to eliminate duplicates G: 17 21.405 1.928 0.356 0.904 1.000 0.812 CB 1.457 H: 16 28.399 1.912 0.905 0.899 1.000 0.800 CB 1.439 16 residues pruned to eliminate duplicates I: 10 18.127 1.889 0.450 0.867 1.000 0.889 CB 1.614 10 residues pruned to eliminate duplicates J: 11 7.106 1.885 0.330 0.318 0.900 0.500 CB 1.218 K: 19 25.661 1.809 0.597 0.918 1.000 0.889 CB 1.476 19 residues pruned to eliminate duplicates L: 8 13.452 1.947 1.121 0.803 0.857 0.857 CB 1.102 8 residues pruned to eliminate duplicates M: 12 14.928 2.016 1.155 0.499 0.818 0.636 CB 1.267 12 residues pruned to eliminate duplicates N: 11 8.254 1.763 0.567 0.407 0.800 0.400 CB 1.303 10 residues pruned to eliminate duplicates O: 17 26.199 1.894 0.644 0.919 1.000 0.750 CB 1.483 17 residues pruned to eliminate duplicates P: 9 4.277 1.738 0.122 0.430 0.750 0.625 CB 1.111 Q: 8 4.413 1.678 0.419 0.278 0.857 0.571 N 1.050 R: 16 19.405 1.903 0.425 0.867 1.000 0.933 CB 1.351 16 residues pruned to eliminate duplicates S: 14 15.964 1.761 0.546 0.905 0.923 0.923 CB 1.254 T: 12 8.508 1.596 0.641 0.897 1.000 0.909 CB 0.701 U: 13 10.940 1.779 0.556 0.801 0.917 0.750 CB 0.957 V: 16 21.742 1.947 0.402 0.912 1.000 1.000 CB 1.457 16 residues pruned to eliminate duplicates W: 8 7.476 1.662 0.750 0.892 1.000 1.000 CB 0.698 7 residues pruned to eliminate duplicates X: 16 26.974 1.935 0.614 0.937 1.000 0.867 CB 1.551 16 residues pruned to eliminate duplicates Y: 9 4.646 1.603 0.313 0.317 0.750 0.375 CB 1.274 Z: 10 3.885 1.635 0.599 0.244 0.667 0.222 N 0.999 Z: 9 5.419 1.759 0.397 0.840 1.000 1.000 CB 0.582 Z: 7 4.790 1.582 0.486 0.703 1.000 0.167 CB 0.692 Z: 19 6.014 1.727 0.512 0.267 0.833 0.500 CB 0.850 Z: 16 21.971 1.971 0.333 0.928 1.000 1.000 CA 1.511 16 residues pruned to eliminate duplicates Z: 6 2.094 1.737 -0.343 0.533 1.000 0.800 CB 0.794 Z: 7 3.600 1.749 0.914 0.886 1.000 1.000 CB 0.317 Z: 6 3.538 1.836 0.029 0.413 0.800 0.400 CB 1.147 Z: 10 4.528 1.654 0.247 0.359 0.778 0.556 CB 1.095 11 residues pruned to eliminate duplicates Z: 6 7.608 1.555 0.272 0.814 1.000 0.600 O 1.309 Z: 15 19.056 1.869 0.502 0.882 0.929 0.786 CB 1.413 15 residues pruned to eliminate duplicates Z: 14 12.329 1.595 0.288 0.915 1.000 0.923 O 1.177 Z: 6 6.672 1.818 0.932 0.333 0.800 0.400 CB 1.275 Z: 7 7.536 1.759 1.161 0.641 0.833 0.667 CB 0.851 Z: 10 7.871 1.751 0.445 0.365 0.889 0.333 O 1.348 Z: 6 5.392 1.459 0.883 0.364 0.800 0.600 O 1.271 Z: 24 17.302 1.577 0.574 0.845 0.957 0.913 CB 1.130 14 residues pruned to eliminate duplicates Z: 25 10.695 1.610 0.448 0.651 0.833 0.625 CB 0.976 14 residues pruned to eliminate duplicates Z: 18 8.149 1.708 0.358 0.267 0.941 0.529 CB 1.180 5 residues pruned to eliminate duplicates Z: 6 4.323 1.642 0.208 0.574 0.800 0.600 CB 1.135 Z: 17 20.550 1.911 0.306 0.920 1.000 0.938 CB 1.449 17 residues pruned to eliminate duplicates Z: 18 7.395 1.678 0.511 0.323 0.941 0.412 CB 0.913 19 residues pruned to eliminate duplicates Z: 7 6.428 1.788 0.612 0.831 1.000 0.833 CB 0.684 7 residues pruned to eliminate duplicates Z: 15 24.904 1.970 0.474 0.927 1.000 1.000 CB 1.606 15 residues pruned to eliminate duplicates Z: 6 4.325 1.444 0.086 0.811 1.000 1.000 N 0.941 Z: 16 14.168 1.546 0.446 0.867 1.000 0.933 O 1.197 18 residues pruned to eliminate duplicates Z: 14 13.569 1.900 0.624 0.424 1.000 0.846 CB 1.319 12 residues pruned to eliminate duplicates Z: 20 8.669 1.682 0.351 0.448 0.842 0.526 CB 1.096 24 residues pruned to eliminate duplicates Z: 13 7.833 1.525 0.527 0.654 0.917 0.667 CB 0.918 10 residues pruned to eliminate duplicates Z: 14 13.062 1.964 0.655 0.502 0.923 0.615 CB 1.204 14 residues pruned to eliminate duplicates Z: 11 7.202 1.897 0.302 0.280 0.900 0.500 CB 1.313 11 residues pruned to eliminate duplicates Z: 16 18.787 1.876 0.422 0.881 0.933 0.933 CA 1.412 16 residues pruned to eliminate duplicates Z: 19 9.793 1.703 0.446 0.551 0.889 0.500 CB 1.003 19 residues pruned to eliminate duplicates Z: 14 11.421 1.733 0.599 0.798 0.846 0.692 CB 1.040 12 residues pruned to eliminate duplicates Z: 6 2.757 1.931 -0.293 0.662 1.000 0.800 CB 0.777 6 residues pruned to eliminate duplicates Z: 6 3.323 1.628 0.933 0.829 0.800 0.800 CB 0.444 7 residues pruned to eliminate duplicates Z: 8 5.595 1.932 0.232 0.310 1.000 0.857 CB 1.097 8 residues pruned to eliminate duplicates Z: 16 21.179 1.850 0.490 0.873 0.933 0.933 CA 1.548 16 residues pruned to eliminate duplicates Z: 6 2.165 1.441 0.259 0.520 0.600 0.400 N 0.872 Z: 16 5.643 1.534 0.855 0.214 0.667 0.333 CB 1.076 11 residues pruned to eliminate duplicates Z: 7 4.370 1.484 0.189 0.637 0.833 0.667 N 1.067 Z: 8 4.599 1.554 0.348 0.688 0.857 0.571 CB 0.814 Z: 8 9.896 1.988 0.672 0.558 1.000 0.571 CB 1.064 Z: 14 8.361 1.621 0.433 0.447 0.923 0.615 N 1.142 14 residues pruned to eliminate duplicates Z: 10 8.847 1.647 1.205 0.547 0.889 0.556 CB 0.873 17 residues pruned to eliminate duplicates Z: 7 8.421 1.693 0.492 0.804 0.833 0.667 CB 1.252 7 residues pruned to eliminate duplicates Z: 8 7.460 1.713 0.730 0.474 0.857 0.571 CB 1.139 9 residues pruned to eliminate duplicates 6 1.664 1.415 0.378 0.574 0.800 0.600 CB 0.444 ? Z: 6 4.240 1.500 0.892 0.299 0.800 0.400 CB 1.046 Z: 8 8.900 1.746 0.309 0.598 1.000 0.857 CB 1.340 8 residues pruned to eliminate duplicates Z: 7 4.264 1.687 0.046 0.577 0.833 0.167 CB 1.099 7 residues pruned to eliminate duplicates Z: 20 13.743 1.495 0.454 0.824 1.000 0.737 CB 1.096 20 residues pruned to eliminate duplicates Z: 14 15.558 1.734 0.636 0.824 0.923 0.615 CB 1.245 16 residues pruned to eliminate duplicates Z: 11 7.506 1.744 0.234 0.713 0.800 0.700 CB 1.137 11 residues pruned to eliminate duplicates Z: 15 15.270 1.581 1.049 0.848 0.929 0.643 CB 1.007 Z: 22 17.730 1.665 0.628 0.859 0.952 0.762 CB 1.103 24 residues pruned to eliminate duplicates Z: 6 5.193 1.826 0.468 0.844 1.000 1.000 CB 0.645 4 residues pruned to eliminate duplicates Z: 12 18.827 1.787 0.838 0.895 1.000 1.000 CB 1.239 11 residues pruned to eliminate duplicates Z: 14 14.190 1.610 0.427 0.902 1.000 0.923 CB 1.222 14 residues pruned to eliminate duplicates Z: 6 5.299 1.801 0.528 0.768 1.000 1.000 CB 0.679 6 residues pruned to eliminate duplicates Z: 14 9.270 1.513 0.319 0.828 0.846 0.769 CB 1.147 14 residues pruned to eliminate duplicates Z: 11 5.792 1.555 0.292 0.428 0.900 0.600 CB 1.091 11 residues pruned to eliminate duplicates Z: 17 22.569 1.785 0.622 0.875 0.938 0.750 N 1.512 16 residues pruned to eliminate duplicates Z: 6 5.246 1.569 0.037 0.843 1.000 1.000 CB 1.074 Z: 14 10.143 1.500 0.348 0.879 1.000 0.846 CB 1.009 14 residues pruned to eliminate duplicates Z: 7 4.105 1.566 0.388 0.570 0.667 0.500 CB 1.080 6 1.353 1.056 0.554 0.419 0.800 0.400 CB 0.501 ? Z: 12 7.905 1.775 0.650 0.498 0.909 0.636 CB 0.896 8 residues pruned to eliminate duplicates Z: 10 5.588 1.581 0.220 0.768 0.889 0.778 CB 0.858 10 residues pruned to eliminate duplicates Z: 20 12.048 1.634 0.164 0.898 0.947 0.895 CB 1.097 20 residues pruned to eliminate duplicates Z: 9 10.128 1.924 0.366 0.781 0.875 0.625 CB 1.216 9 residues pruned to eliminate duplicates Z: 12 8.618 1.576 0.316 0.812 0.909 0.455 CB 1.050 12 residues pruned to eliminate duplicates Z: 15 5.093 1.484 0.355 0.421 0.786 0.286 N 0.935 25 residues pruned to eliminate duplicates Z: 21 12.760 1.629 0.648 0.522 0.850 0.500 CB 1.224 15 residues pruned to eliminate duplicates Z: 20 13.002 1.614 0.406 0.845 0.895 0.684 CB 1.092 20 residues pruned to eliminate duplicates Z: 7 5.333 1.561 0.713 0.596 0.833 0.500 CB 0.891 Z: 10 7.151 1.920 0.411 0.502 0.778 0.556 CB 1.128 Z: 14 17.378 1.665 0.654 0.888 1.000 0.923 CB 1.261 14 residues pruned to eliminate duplicates Z: 14 14.087 1.581 0.678 0.897 0.923 0.769 CB 1.142 14 residues pruned to eliminate duplicates Z: 12 16.461 1.828 0.517 0.880 1.000 0.909 CB 1.297 12 residues pruned to eliminate duplicates Z: 7 6.148 1.604 0.945 0.507 0.833 0.500 CB 0.959 Z: 11 9.087 1.667 0.469 0.883 1.000 0.900 CB 0.849 11 residues pruned to eliminate duplicates Z: 7 6.537 1.721 0.215 0.865 1.000 1.000 CB 0.935 6 residues pruned to eliminate duplicates Z: 14 5.837 1.753 0.432 0.320 0.923 0.462 CB 0.852 13 residues pruned to eliminate duplicates Z: 25 14.002 1.517 0.546 0.862 0.917 0.583 CB 0.976 24 residues pruned to eliminate duplicates Z: 6 2.967 1.431 0.310 0.335 0.800 0.400 CB 1.060 Z: 8 3.160 1.615 0.423 0.373 0.571 0.571 CB 1.043 Z: 17 7.138 1.670 0.419 0.500 0.875 0.625 CB 0.861 23 residues pruned to eliminate duplicates Z: 8 4.702 1.468 1.090 0.353 0.714 0.571 N 0.951 Z: 7 3.860 1.413 0.848 0.797 0.667 0.500 CB 0.698 Z: 6 3.779 1.331 0.679 0.372 0.800 0.600 CB 1.084 Z: 20 11.839 1.504 0.458 0.862 0.947 0.579 CB 0.960 20 residues pruned to eliminate duplicates Z: 8 2.847 1.640 0.239 0.303 0.571 0.571 CB 1.154 8 residues pruned to eliminate duplicates Z: 10 8.069 1.550 0.186 0.809 0.889 0.556 CB 1.256 10 residues pruned to eliminate duplicates Z: 6 3.162 1.530 -0.100 0.422 1.000 0.800 CB 1.113 Z: 23 12.049 1.547 0.236 0.865 0.909 0.818 CB 1.083 23 residues pruned to eliminate duplicates Z: 9 5.154 1.722 0.519 0.884 1.000 0.875 CB 0.503 9 residues pruned to eliminate duplicates Z: 9 3.879 1.382 0.077 0.512 1.000 0.625 CB 0.910 9 residues pruned to eliminate duplicates Z: 9 4.273 1.438 0.613 0.213 0.875 0.625 CB 1.043 Z: 8 4.934 1.443 0.130 0.872 1.000 0.857 CB 0.834 6 residues pruned to eliminate duplicates Z: 11 3.597 1.357 0.524 0.867 0.900 0.800 CB 0.447 Z: 8 7.015 1.762 0.565 0.884 1.000 0.714 CB 0.694 8 residues pruned to eliminate duplicates Z: 7 4.137 1.468 0.212 0.792 1.000 0.833 CB 0.735 Z: 10 4.776 1.534 0.377 0.840 1.000 0.778 CB 0.563 8 residues pruned to eliminate duplicates Z: 7 6.944 1.741 0.643 0.669 0.667 0.500 CB 1.271 7 residues pruned to eliminate duplicates Z: 7 2.567 1.390 -0.064 0.367 0.833 0.833 C 1.114 Z: 14 5.056 1.623 0.240 0.384 0.923 0.615 CB 0.854 9 residues pruned to eliminate duplicates Z: 9 6.826 1.522 0.412 0.599 0.875 0.750 N 1.168 9 residues pruned to eliminate duplicates Z: 6 7.805 1.613 0.555 0.742 1.000 1.000 CA 1.121 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 17 7.384 1.802 0.359 0.409 0.938 0.500 CB 0.885 26 residues pruned to eliminate duplicates Z: 8 3.139 1.849 0.343 0.586 0.857 0.571 CB 0.513 Z: 6 2.144 1.392 0.527 0.268 0.600 0.600 N 0.980 6 residues pruned to eliminate duplicates Z: 19 13.449 1.688 0.622 0.525 0.889 0.444 CB 1.271 21 residues pruned to eliminate duplicates Z: 6 4.019 1.500 0.533 0.401 0.800 0.400 CB 1.085 6 residues pruned to eliminate duplicates Z: 23 11.542 1.593 0.616 0.460 0.818 0.364 CB 1.216 23 residues pruned to eliminate duplicates Z: 9 6.708 1.601 0.698 0.438 0.875 0.375 N 1.063 9 residues pruned to eliminate duplicates Z: 14 7.746 1.595 0.549 0.351 0.923 0.385 CB 1.106 14 residues pruned to eliminate duplicates Z: 11 7.010 1.645 0.586 0.376 0.800 0.400 N 1.213 11 residues pruned to eliminate duplicates Z: 16 10.212 1.654 0.450 0.524 0.933 0.533 CB 1.150 16 residues pruned to eliminate duplicates Z: 7 8.089 1.753 0.476 0.675 1.000 0.500 CB 1.086 Z: 7 7.467 1.708 0.399 0.865 0.833 0.833 CB 1.121 7 residues pruned to eliminate duplicates Z: 6 12.430 1.827 0.514 0.831 1.000 0.800 N 1.510 13 residues pruned to eliminate duplicates Z: 6 8.414 1.815 0.571 0.805 0.800 0.400 CB 1.264 Z: 6 8.345 1.809 0.498 0.832 0.800 0.600 CB 1.293 6 residues pruned to eliminate duplicates Z: 7 10.542 1.716 0.470 0.868 1.000 0.833 CB 1.247 6 residues pruned to eliminate duplicates Z: 6 9.861 1.804 0.280 0.865 1.000 0.800 CB 1.399 6 residues pruned to eliminate duplicates Z: 18 15.812 1.986 0.520 0.667 0.941 0.706 CB 1.157 25 residues pruned to eliminate duplicates Z: 12 17.551 2.103 0.832 0.613 0.909 0.636 CB 1.358 12 residues pruned to eliminate duplicates Z: 13 18.465 2.043 0.731 0.633 1.000 0.583 CB 1.331 13 residues pruned to eliminate duplicates Z: 18 16.995 1.981 0.643 0.550 0.882 0.588 CB 1.367 18 residues pruned to eliminate duplicates Z: 6 4.071 1.869 0.728 0.338 0.800 0.600 N 0.840 6 residues pruned to eliminate duplicates Z: 12 17.893 2.126 0.752 0.615 1.000 0.727 CB 1.299 12 residues pruned to eliminate duplicates Z: 16 11.793 1.612 0.188 0.898 0.933 0.733 CB 1.218 16 residues pruned to eliminate duplicates Z: 17 10.201 1.553 0.436 0.682 0.812 0.562 CB 1.192 17 residues pruned to eliminate duplicates Z: 19 13.104 1.579 0.451 0.789 0.889 0.667 CB 1.177 19 residues pruned to eliminate duplicates Z: 22 11.594 1.546 0.405 0.629 0.952 0.571 CB 1.084 22 residues pruned to eliminate duplicates Z: 30 13.197 1.540 0.495 0.583 0.862 0.483 CB 1.140 30 residues pruned to eliminate duplicates Z: 15 8.152 1.581 0.309 0.696 0.857 0.571 CB 1.027 15 residues pruned to eliminate duplicates Z: 18 9.264 1.543 0.366 0.648 0.824 0.529 CB 1.127 18 residues pruned to eliminate duplicates Z: 19 9.819 1.468 0.480 0.605 0.833 0.500 CB 1.157 19 residues pruned to eliminate duplicates Z: 16 8.431 1.546 0.425 0.535 1.000 0.600 CB 0.955 16 residues pruned to eliminate duplicates Z: 12 10.519 1.515 0.594 0.741 1.000 0.727 CB 1.058 12 residues pruned to eliminate duplicates Z: 22 11.686 1.630 0.512 0.681 0.905 0.762 CB 0.968 22 residues pruned to eliminate duplicates Z: 14 7.883 1.496 0.685 0.711 0.692 0.538 CB 1.035 14 residues pruned to eliminate duplicates Z: 25 9.955 1.570 0.633 0.527 0.792 0.500 CB 0.976 25 residues pruned to eliminate duplicates Z: 7 4.626 1.395 0.674 0.727 0.833 0.333 N 0.791 7 residues pruned to eliminate duplicates Z: 12 7.878 1.460 0.533 0.812 0.909 0.364 N 0.890 12 residues pruned to eliminate duplicates Z: 26 16.103 1.666 0.556 0.787 0.960 0.560 CB 1.006 25 residues pruned to eliminate duplicates Z: 23 14.920 1.578 0.347 0.901 0.955 0.727 CB 1.119 23 residues pruned to eliminate duplicates Z: 23 12.924 1.613 0.294 0.694 0.955 0.636 CB 1.158 20 residues pruned to eliminate duplicates Z: 24 13.285 1.565 0.424 0.859 0.913 0.696 CB 1.002 24 residues pruned to eliminate duplicates Z: 23 10.900 1.593 0.452 0.631 0.909 0.545 CB 0.977 23 residues pruned to eliminate duplicates Z: 25 7.959 1.590 0.393 0.495 0.708 0.375 CB 1.041 25 residues pruned to eliminate duplicates Z: 20 11.813 1.652 0.526 0.718 0.895 0.579 CB 0.986 20 residues pruned to eliminate duplicates Z: 18 9.663 1.665 0.425 0.658 0.824 0.529 CB 1.036 18 residues pruned to eliminate duplicates Z: 26 8.449 1.626 0.334 0.513 0.720 0.400 CB 1.069 26 residues pruned to eliminate duplicates Z: 19 6.468 1.622 0.497 0.469 0.667 0.611 CB 0.972 19 residues pruned to eliminate duplicates Z: 20 8.702 1.707 0.324 0.540 0.895 0.421 CB 0.949 20 residues pruned to eliminate duplicates Z: 8 5.292 1.817 0.138 0.577 1.000 0.429 CB 0.898 8 residues pruned to eliminate duplicates Z: 24 7.514 1.739 0.290 0.545 0.696 0.609 CB 0.960 24 residues pruned to eliminate duplicates Z: 19 5.214 1.702 0.324 0.393 0.722 0.333 CB 0.846 19 residues pruned to eliminate duplicates Z: 28 8.792 1.613 0.395 0.530 0.778 0.593 CB 0.939 28 residues pruned to eliminate duplicates Z: 9 3.317 1.709 0.057 0.366 0.875 0.500 CB 0.857 5 residues pruned to eliminate duplicates Z: 7 4.101 1.480 1.414 0.290 0.667 0.333 N 0.890 Z: 6 2.767 1.049 1.035 0.408 1.000 0.600 N 0.638 Z: 7 4.299 1.660 0.084 0.431 0.833 0.500 CB 1.257 7 residues pruned to eliminate duplicates Z: 15 8.586 1.784 0.320 0.521 0.786 0.643 CB 1.215 18 residues pruned to eliminate duplicates Z: 8 4.097 1.561 0.141 0.363 0.857 0.429 N 1.175 Z: 9 4.545 1.338 0.640 0.584 0.875 0.375 N 0.772 17 residues pruned to eliminate duplicates Z: 24 12.392 1.670 0.558 0.420 0.913 0.435 CB 1.183 36 residues pruned to eliminate duplicates Z: 7 4.837 1.567 0.379 0.392 0.833 0.500 N 1.229 7 residues pruned to eliminate duplicates Z: 18 9.223 1.759 0.572 0.414 0.824 0.588 CB 1.075 18 residues pruned to eliminate duplicates Z: 20 12.189 1.781 0.519 0.392 0.842 0.421 N 1.376 20 residues pruned to eliminate duplicates Z: 27 11.143 1.729 0.473 0.492 0.692 0.538 CB 1.249 27 residues pruned to eliminate duplicates Z: 19 14.409 1.753 0.491 0.544 0.944 0.500 CB 1.318 19 residues pruned to eliminate duplicates Z: 17 10.289 1.584 0.509 0.466 0.938 0.562 CB 1.188 17 residues pruned to eliminate duplicates Z: 20 13.089 1.742 0.502 0.606 0.842 0.421 CB 1.232 20 residues pruned to eliminate duplicates Z: 13 8.714 1.535 0.758 0.475 0.833 0.583 N 1.147 13 residues pruned to eliminate duplicates Z: 14 8.712 1.573 0.703 0.435 0.923 0.692 CB 1.045 14 residues pruned to eliminate duplicates Z: 25 17.461 1.761 0.581 0.664 0.958 0.750 CB 1.148 27 residues pruned to eliminate duplicates Z: 16 13.444 1.610 0.537 0.884 0.933 0.733 CB 1.086 16 residues pruned to eliminate duplicates Z: 13 8.790 1.627 0.300 0.896 1.000 0.917 CB 0.860 13 residues pruned to eliminate duplicates Z: 13 10.091 1.620 0.359 0.903 1.000 0.917 CB 0.943 13 residues pruned to eliminate duplicates Z: 24 14.132 1.659 0.381 0.726 0.957 0.565 CB 1.097 24 residues pruned to eliminate duplicates Z: 20 16.823 1.671 0.462 0.868 1.000 0.947 CB 1.155 20 residues pruned to eliminate duplicates Z: 11 8.977 1.654 0.227 0.900 1.000 0.900 CB 0.999 11 residues pruned to eliminate duplicates Z: 9 8.161 1.734 0.196 0.870 1.000 0.750 CB 1.016 9 residues pruned to eliminate duplicates Z: 11 7.446 1.659 0.111 0.832 0.900 0.800 CB 1.066 11 residues pruned to eliminate duplicates Z: 15 7.327 1.649 0.315 0.457 0.857 0.571 CB 1.101 15 residues pruned to eliminate duplicates Z: 18 8.921 1.612 0.343 0.679 0.882 0.588 CB 0.961 18 residues pruned to eliminate duplicates Z: 22 17.071 1.656 0.397 0.880 1.000 0.714 CB 1.167 22 residues pruned to eliminate duplicates Z: 36 21.756 1.722 0.591 0.725 0.943 0.800 CB 1.163 36 residues pruned to eliminate duplicates Z: 24 17.626 1.622 0.648 0.875 0.957 0.739 CB 1.045 23 residues pruned to eliminate duplicates Z: 12 7.632 1.752 0.212 0.738 1.000 0.909 CB 0.876 12 residues pruned to eliminate duplicates Z: 24 11.411 1.794 0.427 0.487 0.870 0.696 CB 1.083 24 residues pruned to eliminate duplicates Z: 11 9.233 1.662 0.410 0.925 1.000 1.000 CB 0.874 11 residues pruned to eliminate duplicates Z: 14 7.416 1.773 0.364 0.629 0.923 0.769 CB 0.816 14 residues pruned to eliminate duplicates Z: 24 10.379 1.770 0.404 0.487 0.826 0.565 CB 1.068 24 residues pruned to eliminate duplicates Z: 11 9.045 1.774 0.258 0.821 1.000 0.900 CB 0.971 11 residues pruned to eliminate duplicates Z: 24 11.491 1.782 0.454 0.495 0.913 0.739 CB 1.018 24 residues pruned to eliminate duplicates Z: 12 9.971 1.705 0.487 0.758 1.000 0.818 CB 0.942 12 residues pruned to eliminate duplicates Z: 12 8.260 1.768 0.240 0.738 1.000 0.727 CB 0.918 12 residues pruned to eliminate duplicates Z: 12 7.992 1.785 0.141 0.755 1.000 0.909 CB 0.943 12 residues pruned to eliminate duplicates Z: 23 13.817 1.806 0.383 0.580 0.955 0.727 CB 1.144 9 residues pruned to eliminate duplicates Z: 13 7.213 1.543 0.623 0.811 0.833 0.750 CB 0.761 13 residues pruned to eliminate duplicates Z: 21 9.882 1.787 0.442 0.541 0.950 0.500 CB 0.867 21 residues pruned to eliminate duplicates Z: 20 7.411 1.810 0.168 0.335 0.895 0.526 CB 1.076 20 residues pruned to eliminate duplicates Z: 15 9.238 1.828 0.359 0.422 0.857 0.643 CB 1.258 15 residues pruned to eliminate duplicates Z: 13 8.368 1.918 0.218 0.400 0.917 0.583 CB 1.253 11 residues pruned to eliminate duplicates Z: 6 2.085 1.383 0.110 0.366 0.800 0.600 CB 0.876 6 residues pruned to eliminate duplicates Z: 28 11.717 1.792 0.393 0.491 0.926 0.519 CB 0.984 30 residues pruned to eliminate duplicates Z: 7 3.560 1.543 0.254 0.397 0.833 0.500 CB 1.004 7 residues pruned to eliminate duplicates Z: 16 10.180 1.790 0.407 0.436 0.800 0.667 CB 1.394 16 residues pruned to eliminate duplicates Z: 6 4.634 1.173 1.247 0.467 1.000 0.400 CB 0.813 5 residues pruned to eliminate duplicates Z: 12 7.760 1.551 0.420 0.792 0.909 0.636 CB 0.904 7 residues pruned to eliminate duplicates Z: 18 13.637 1.567 0.442 0.873 0.941 0.765 CB 1.132 18 residues pruned to eliminate duplicates Z: 16 9.989 1.600 0.326 0.711 0.867 0.467 CB 1.158 14 residues pruned to eliminate duplicates Z: 15 10.818 1.580 0.382 0.826 1.000 0.571 CB 0.999 15 residues pruned to eliminate duplicates Z: 13 9.120 1.581 0.392 0.750 0.917 0.667 CB 1.044 13 residues pruned to eliminate duplicates Z: 13 9.431 1.556 0.610 0.595 0.917 0.583 CB 1.083 13 residues pruned to eliminate duplicates Z: 18 12.084 1.567 0.572 0.785 0.824 0.647 CB 1.124 18 residues pruned to eliminate duplicates Z: 10 11.041 1.663 0.839 0.860 0.778 0.667 CB 1.137 10 residues pruned to eliminate duplicates Z: 9 7.506 1.674 0.435 0.779 1.000 0.750 CB 0.864 9 residues pruned to eliminate duplicates Z: 9 5.382 1.499 0.448 0.685 0.750 0.750 CB 0.986 9 residues pruned to eliminate duplicates Z: 15 14.336 1.615 0.681 0.829 0.929 0.786 CB 1.143 15 residues pruned to eliminate duplicates Z: 9 5.964 1.555 0.391 0.628 1.000 0.625 CB 0.864 9 residues pruned to eliminate duplicates Z: 18 14.965 1.570 0.738 0.791 1.000 0.647 CB 1.030 22 residues pruned to eliminate duplicates Z: 13 11.941 1.512 0.854 0.804 0.917 0.750 CB 1.029 13 residues pruned to eliminate duplicates Z: 23 13.194 1.522 0.546 0.675 0.909 0.545 N 1.118 23 residues pruned to eliminate duplicates Z: 15 12.873 1.610 0.769 0.850 0.857 0.643 CB 1.044 15 residues pruned to eliminate duplicates Z: 15 15.230 1.598 0.780 0.914 1.000 0.857 CB 1.012 15 residues pruned to eliminate duplicates Z: 7 6.012 1.439 0.714 0.816 0.833 0.833 CB 0.907 7 residues pruned to eliminate duplicates Z: 8 5.987 1.298 0.706 0.778 0.857 0.714 CB 0.933 8 residues pruned to eliminate duplicates Z: 20 9.970 1.714 0.324 0.530 0.947 0.737 CB 1.032 27 residues pruned to eliminate duplicates Z: 10 17.893 1.922 0.589 0.889 1.000 0.778 CB 1.405 10 residues pruned to eliminate duplicates Z: 16 14.590 1.798 0.725 0.670 0.800 0.600 CB 1.297 12 residues pruned to eliminate duplicates Z: 10 16.316 1.918 0.518 0.876 1.000 0.667 CB 1.358 10 residues pruned to eliminate duplicates Z: 15 14.703 1.851 0.596 0.573 0.929 0.643 CB 1.334 13 residues pruned to eliminate duplicates Z: 10 19.779 1.971 0.551 0.896 1.000 0.889 CB 1.544 18 residues pruned to eliminate duplicates Z: 10 21.099 1.956 0.725 0.907 1.000 1.000 CB 1.482 10 residues pruned to eliminate duplicates Z: 11 23.393 1.904 0.857 0.868 1.000 0.800 CB 1.529 10 residues pruned to eliminate duplicates Z: 10 18.232 1.840 0.780 0.910 1.000 0.556 CB 1.316 10 residues pruned to eliminate duplicates Z: 15 16.304 1.916 0.655 0.575 0.857 0.786 CB 1.492 15 residues pruned to eliminate duplicates Z: 16 18.934 1.912 0.604 0.720 0.933 0.467 CB 1.400 11 residues pruned to eliminate duplicates Z: 11 18.790 2.000 0.954 0.730 0.900 0.600 CB 1.374 11 residues pruned to eliminate duplicates Z: 15 13.425 1.885 0.710 0.569 0.786 0.500 CB 1.325 15 residues pruned to eliminate duplicates Z: 14 15.764 1.895 0.754 0.656 0.846 0.692 CB 1.345 14 residues pruned to eliminate duplicates Z: 13 13.121 1.929 0.677 0.591 0.750 0.583 CB 1.431 13 residues pruned to eliminate duplicates Z: 15 7.188 1.793 0.224 0.435 0.786 0.643 CB 1.192 9 residues pruned to eliminate duplicates Z: 16 13.915 1.957 0.210 0.845 0.933 0.867 CB 1.210 16 residues pruned to eliminate duplicates Z: 20 20.413 1.928 0.304 0.823 1.000 0.842 CB 1.408 23 residues pruned to eliminate duplicates Z: 17 19.890 1.937 0.207 0.918 1.000 0.812 CA 1.500 17 residues pruned to eliminate duplicates Z: 36 25.164 1.897 0.457 0.655 0.914 0.743 CB 1.457 36 residues pruned to eliminate duplicates Z: 15 25.210 1.848 0.740 0.912 0.929 0.929 N 1.598 15 residues pruned to eliminate duplicates Z: 33 23.055 1.914 0.588 0.678 0.875 0.625 CB 1.301 33 residues pruned to eliminate duplicates Z: 23 16.420 1.844 0.384 0.650 0.909 0.727 CB 1.312 23 residues pruned to eliminate duplicates Z: 22 21.614 1.891 0.581 0.740 0.952 0.905 CB 1.335 22 residues pruned to eliminate duplicates Z: 18 19.985 1.880 0.649 0.799 0.941 0.647 CB 1.279 18 residues pruned to eliminate duplicates Z: 23 21.470 1.809 0.662 0.669 1.000 0.773 CB 1.303 23 residues pruned to eliminate duplicates Z: 35 25.240 1.903 0.652 0.685 0.853 0.706 CB 1.362 35 residues pruned to eliminate duplicates Z: 22 21.324 1.915 0.487 0.752 0.952 0.762 CB 1.371 22 residues pruned to eliminate duplicates Z: 36 23.963 1.880 0.590 0.658 0.857 0.657 CB 1.366 36 residues pruned to eliminate duplicates Z: 49 24.735 1.798 0.543 0.648 0.938 0.625 CB 1.195 46 residues pruned to eliminate duplicates Z: 17 30.026 1.918 0.866 0.931 1.000 0.750 CB 1.466 17 residues pruned to eliminate duplicates Z: 23 23.152 1.876 0.654 0.705 0.955 0.682 CB 1.383 23 residues pruned to eliminate duplicates Z: 20 24.783 1.904 0.650 0.807 1.000 0.789 CB 1.385 20 residues pruned to eliminate duplicates Z: 12 5.222 1.642 0.295 0.534 0.818 0.364 CB 0.875 12 residues pruned to eliminate duplicates Z: 13 7.339 1.649 0.356 0.511 0.833 0.417 CB 1.125 12 residues pruned to eliminate duplicates Z: 7 7.205 1.815 0.619 0.738 1.000 0.333 CB 0.809 7 residues pruned to eliminate duplicates Z: 12 6.382 1.647 0.340 0.588 0.818 0.727 CB 0.980 12 residues pruned to eliminate duplicates 246 residues left after pruning, divided into chains as follows: A: 14 B: 8 C: 29 D: 37 E: 37 F: 23 G: 10 H: 18 I: 21 J: 49 CC for partial structure against native data = 36.25 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.451, Connect. = 0.638 for dens.mod. cycle 1 = 0.304, Contrast = 0.525, Connect. = 0.668 for dens.mod. cycle 2 = 0.304, Contrast = 0.632, Connect. = 0.711 for dens.mod. cycle 3 = 0.304, Contrast = 0.637, Connect. = 0.714 for dens.mod. cycle 4 = 0.304, Contrast = 0.647, Connect. = 0.717 for dens.mod. cycle 5 = 0.304, Contrast = 0.647, Connect. = 0.719 for dens.mod. cycle 6 = 0.304, Contrast = 0.651, Connect. = 0.721 for dens.mod. cycle 7 = 0.304, Contrast = 0.649, Connect. = 0.722 for dens.mod. cycle 8 = 0.304, Contrast = 0.650, Connect. = 0.724 for dens.mod. cycle 9 = 0.304, Contrast = 0.649, Connect. = 0.724 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.80 - 4.59 - 3.99 - 3.63 - 3.36 - 3.16 - 3.00 - 2.87 - 2.76 - 2.66 0.734 0.776 0.799 0.715 0.671 0.678 0.666 0.637 0.622 0.575 0.868 0.916 0.937 0.838 0.800 0.820 0.820 0.808 0.801 0.760 N 1288 1279 1309 1262 1321 1287 1283 1281 1264 1258 Estimated mean FOM = 0.688 Pseudo-free CC = 70.15 % Best trace (cycle 2 with CC 45.14%) was saved as ./1vjv-2.7-parrot-hancs/1vjv-2.7-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.1 - Setup, data input and phasing 1.0 - FFTs and peak-searches 4.0 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 267.0 - Tripeptide search 1949.8 - Chain tracing 0.0 - NCS analysis 6.3 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:18:03 Total time: 2228.53 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 37.32 Used memory is bytes: 19327712