null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:21:20 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: ./2a6a-2.5-parrot-hancs/2a6a-2.5-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2a6a-2.5-parrot-hancs/2a6a-2.5-parrot-hancs.ins Phases from ./2a6a-2.5-parrot-hancs/2a6a-2.5-parrot-hancs.phi Native data from ./2a6a-2.5-parrot-hancs/2a6a-2.5-parrot-hancs.hkl Listing output to ./2a6a-2.5-parrot-hancs/2a6a-2.5-parrot-hancs.lst Phases output to ./2a6a-2.5-parrot-hancs/2a6a-2.5-parrot-hancs.phs Poly-Ala trace output to ./2a6a-2.5-parrot-hancs/2a6a-2.5-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: C 2 2 2 Allowed origin shift code: 5 16883 Reflections read from file ./2a6a-2.5-parrot-hancs/2a6a-2.5-parrot-hancs.phi 16883 Reflections read from file ./2a6a-2.5-parrot-hancs/2a6a-2.5-parrot-hancs.hkl 16883 Unique data, highest resolution = 2.581 Angstroms Anisotropic scaling: intensities multiplied by -0.000709h^2 -0.000014k^2 +0.004473l^2 +0.000000kl +0.000000hl +0.000000hk 81 Reflections with d > 2.781 and 0 in range 2.781 > d > 2.581 added Density sharpening factor set to 0.00 Fourier grid = 128 x 256 x 31 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.743 = 0.300, Contrast = 0.335, Connect. = 0.623 for dens.mod. cycle 1 = 0.300, Contrast = 0.406, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.555, Connect. = 0.686 for dens.mod. cycle 3 = 0.300, Contrast = 0.623, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.658, Connect. = 0.718 for dens.mod. cycle 5 = 0.300, Contrast = 0.679, Connect. = 0.726 for dens.mod. cycle 6 = 0.300, Contrast = 0.692, Connect. = 0.732 for dens.mod. cycle 7 = 0.300, Contrast = 0.702, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.707, Connect. = 0.739 for dens.mod. cycle 9 = 0.300, Contrast = 0.711, Connect. = 0.741 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1127 peaks > 0.5 sigma used to seed fragment search Space for about 576 unique residues taking solvent into account 319 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.768 1.758 0.539 0.662 0.833 0.667 CB 1.210 B: 15 13.529 1.744 0.612 0.871 0.857 0.643 CB 1.094 C: 11 3.942 1.608 -0.105 0.436 0.700 0.600 CB 1.323 D: 13 11.774 1.689 0.510 0.908 1.000 0.667 CB 0.946 13 residues pruned to eliminate duplicates E: 12 15.955 1.604 0.811 0.886 1.000 0.636 CB 1.195 F: 18 16.365 1.727 0.787 0.826 0.882 0.647 CB 1.099 16 residues pruned to eliminate duplicates G: 11 10.643 1.650 0.865 0.840 1.000 0.500 CB 0.816 H: 12 10.166 1.749 0.575 0.433 0.818 0.545 CB 1.458 I: 39 17.919 1.729 0.783 0.508 0.842 0.474 CB 1.112 17 residues pruned to eliminate duplicates J: 16 13.438 1.740 0.677 0.821 0.867 0.600 CB 1.038 K: 15 14.773 1.721 0.736 0.813 0.929 0.714 CB 1.084 15 residues pruned to eliminate duplicates L: 13 18.623 1.692 0.980 0.828 0.833 0.750 O 1.450 M: 16 9.166 1.675 0.510 0.717 0.667 0.467 CB 1.153 14 residues pruned to eliminate duplicates N: 17 19.910 1.845 0.570 0.794 0.938 0.875 CB 1.416 12 residues pruned to eliminate duplicates O: 10 11.528 1.761 0.758 0.593 0.889 0.667 CB 1.278 11 residues pruned to eliminate duplicates P: 13 13.930 1.659 0.748 0.748 0.917 0.667 O 1.212 13 residues pruned to eliminate duplicates Q: 6 4.176 1.276 0.718 0.504 1.000 0.400 N 0.849 R: 13 10.747 1.635 0.593 0.591 0.833 0.750 O 1.311 S: 15 23.030 1.888 0.569 0.914 1.000 1.000 CB 1.470 15 residues pruned to eliminate duplicates T: 10 8.046 1.517 0.666 0.671 0.778 0.556 CB 1.165 9 residues pruned to eliminate duplicates U: 11 6.978 1.643 0.713 0.460 0.700 0.300 CB 1.166 V: 15 14.355 1.698 0.580 0.848 0.929 0.857 CB 1.143 15 residues pruned to eliminate duplicates W: 19 15.992 1.584 0.657 0.751 0.944 0.611 O 1.216 15 residues pruned to eliminate duplicates X: 7 6.219 1.693 0.817 0.402 1.000 0.667 CB 0.915 Y: 13 9.127 1.617 1.001 0.525 0.750 0.667 CB 1.059 13 residues pruned to eliminate duplicates Z: 16 15.744 1.861 0.693 0.582 0.933 0.733 CB 1.277 Z: 16 17.111 1.769 0.849 0.816 0.933 0.733 CB 1.100 16 residues pruned to eliminate duplicates Z: 13 19.021 1.882 0.491 0.859 1.000 1.000 CB 1.440 13 residues pruned to eliminate duplicates Z: 9 6.192 1.650 0.320 0.513 0.875 0.625 O 1.134 Z: 15 11.637 1.516 0.636 0.762 0.786 0.571 O 1.264 15 residues pruned to eliminate duplicates Z: 19 9.016 1.670 0.599 0.335 0.722 0.500 CB 1.320 17 residues pruned to eliminate duplicates Z: 16 3.966 1.530 0.299 0.307 0.867 0.600 CB 0.736 Z: 16 8.680 1.690 0.604 0.373 0.800 0.400 CB 1.184 14 residues pruned to eliminate duplicates Z: 8 5.869 1.574 0.366 0.489 0.857 0.571 CB 1.217 Z: 8 7.055 1.616 0.580 0.579 0.857 0.714 CB 1.129 Z: 11 8.905 1.893 0.471 0.486 0.700 0.500 CB 1.465 Z: 9 6.274 1.799 0.403 0.406 0.875 0.375 CB 1.109 Z: 13 10.672 1.669 0.857 0.520 0.750 0.583 N 1.299 13 residues pruned to eliminate duplicates Z: 15 24.615 1.811 0.921 0.836 1.000 0.643 CB 1.415 15 residues pruned to eliminate duplicates Z: 10 3.209 1.456 0.191 0.238 0.778 0.444 O 1.074 Z: 6 8.843 1.877 1.049 0.615 1.000 0.800 CB 0.922 Z: 10 8.206 1.833 0.322 0.581 0.889 0.667 CB 1.174 Z: 13 16.146 1.624 0.862 0.795 0.833 0.583 O 1.429 13 residues pruned to eliminate duplicates Z: 11 14.050 1.761 1.083 0.682 0.800 0.800 CB 1.281 12 residues pruned to eliminate duplicates Z: 14 18.496 1.699 1.003 0.852 0.923 0.923 CB 1.208 14 residues pruned to eliminate duplicates Z: 15 8.759 1.821 0.478 0.543 0.786 0.500 CB 1.061 17 residues pruned to eliminate duplicates Z: 12 15.678 1.614 1.033 0.825 0.909 0.455 CB 1.196 13 residues pruned to eliminate duplicates Z: 10 4.622 1.633 0.143 0.394 0.778 0.222 CB 1.187 10 residues pruned to eliminate duplicates Z: 12 4.847 1.705 0.425 0.391 0.727 0.455 CB 0.928 6 residues pruned to eliminate duplicates Z: 14 9.361 1.435 0.397 0.829 0.923 0.462 CB 1.056 Z: 10 7.807 1.605 0.417 0.736 0.889 0.556 O 1.042 Z: 13 10.929 1.527 0.674 0.796 0.833 0.750 O 1.143 Z: 8 9.137 1.795 0.554 0.862 1.000 0.571 CB 0.908 8 residues pruned to eliminate duplicates Z: 12 14.510 1.771 0.943 0.851 0.909 0.545 CB 1.035 12 residues pruned to eliminate duplicates Z: 6 2.347 1.513 0.157 0.335 0.600 0.400 N 1.197 Z: 15 18.183 1.711 0.812 0.864 0.929 0.714 CB 1.238 26 residues pruned to eliminate duplicates Z: 7 5.248 1.622 0.279 0.833 1.000 0.667 O 0.775 Z: 18 18.475 1.860 0.798 0.535 0.941 0.706 CB 1.375 11 residues pruned to eliminate duplicates Z: 9 9.722 1.619 0.597 0.817 0.875 0.750 CB 1.153 9 residues pruned to eliminate duplicates Z: 8 3.880 1.752 0.078 0.440 0.857 0.571 CB 0.964 8 residues pruned to eliminate duplicates Z: 14 10.567 1.483 0.600 0.832 0.846 0.692 CB 1.096 14 residues pruned to eliminate duplicates Z: 7 16.247 1.777 0.874 0.866 1.000 1.000 O 1.459 Z: 20 14.213 1.652 0.848 0.798 0.947 0.421 CB 0.869 18 residues pruned to eliminate duplicates Z: 8 6.293 1.713 0.633 0.625 0.857 0.429 CB 0.882 Z: 15 8.705 1.535 0.568 0.386 0.929 0.571 CB 1.175 Z: 8 5.982 1.609 0.849 0.608 0.571 0.429 CB 1.201 Z: 16 16.104 1.743 0.978 0.842 0.867 0.400 CB 1.037 26 residues pruned to eliminate duplicates Z: 14 11.414 1.608 0.482 0.721 0.923 0.692 CB 1.179 14 residues pruned to eliminate duplicates Z: 17 10.486 1.739 0.898 0.468 0.750 0.688 CB 1.094 15 residues pruned to eliminate duplicates Z: 11 5.914 1.812 0.542 0.317 0.700 0.400 CB 1.170 11 residues pruned to eliminate duplicates Z: 9 3.649 1.270 0.335 0.746 1.000 0.750 CB 0.611 6 1.768 1.397 0.182 0.300 0.600 0.400 CB 0.998 ? Z: 7 3.882 1.434 0.389 0.251 0.833 0.500 N 1.272 Z: 10 8.905 1.715 0.615 0.704 0.889 0.778 CB 1.002 10 residues pruned to eliminate duplicates 7 1.756 1.301 0.221 0.385 0.667 0.667 O 0.764 ? Z: 16 19.996 1.588 0.925 0.855 0.933 0.667 CB 1.336 24 residues pruned to eliminate duplicates Z: 14 9.039 1.610 0.323 0.627 0.923 0.615 CB 1.131 9 residues pruned to eliminate duplicates Z: 9 3.255 1.315 0.483 0.503 0.625 0.500 CB 0.941 Z: 13 4.352 1.535 0.175 0.425 0.667 0.333 CB 1.130 13 residues pruned to eliminate duplicates Z: 18 11.135 1.844 0.550 0.577 0.824 0.647 CB 1.065 18 residues pruned to eliminate duplicates Z: 33 20.565 1.734 0.591 0.550 0.875 0.625 CB 1.435 29 residues pruned to eliminate duplicates Z: 7 2.129 1.532 0.033 0.367 0.833 0.333 CB 0.760 Z: 7 6.933 1.581 0.771 0.717 0.833 0.333 N 0.997 7 residues pruned to eliminate duplicates Z: 7 3.140 1.515 0.031 0.264 0.833 0.500 CB 1.289 Z: 6 5.783 1.724 0.482 0.552 0.800 0.600 CB 1.203 6 residues pruned to eliminate duplicates Z: 13 16.262 1.809 0.747 0.813 0.917 0.667 CB 1.234 13 residues pruned to eliminate duplicates Z: 9 9.091 1.588 0.765 0.909 0.875 0.375 CB 0.930 18 residues pruned to eliminate duplicates Z: 10 16.448 1.475 1.034 0.813 1.000 0.556 CA 1.392 9 residues pruned to eliminate duplicates Z: 7 3.538 1.334 0.184 0.685 0.833 0.500 CB 0.926 Z: 16 10.831 1.604 0.731 0.492 0.867 0.600 CB 1.172 18 residues pruned to eliminate duplicates Z: 14 8.679 1.750 0.692 0.534 0.846 0.462 CB 0.929 14 residues pruned to eliminate duplicates Z: 11 6.289 1.628 0.243 0.548 0.800 0.600 CB 1.172 11 residues pruned to eliminate duplicates Z: 12 8.399 1.670 0.383 0.821 1.000 0.636 CB 0.830 12 residues pruned to eliminate duplicates Z: 6 7.501 1.649 0.272 0.746 1.000 1.000 CB 1.283 6 residues pruned to eliminate duplicates Z: 7 3.104 1.634 0.251 0.249 0.667 0.500 CB 1.241 Z: 10 5.426 1.537 0.651 0.304 0.778 0.667 CB 1.140 Z: 7 4.669 1.436 1.033 0.475 0.833 0.667 N 0.804 Z: 13 17.374 1.760 0.849 0.861 0.917 0.667 CB 1.236 13 residues pruned to eliminate duplicates Z: 10 7.248 1.625 0.708 0.238 0.889 0.333 N 1.326 Z: 6 9.766 1.600 0.697 0.655 1.000 1.000 O 1.393 6 residues pruned to eliminate duplicates Z: 13 4.781 1.623 -0.089 0.469 0.833 0.750 CB 1.156 Z: 6 4.789 1.332 0.668 0.714 0.800 0.600 O 0.993 Z: 8 8.684 1.630 0.866 0.783 0.714 0.286 CB 1.177 8 residues pruned to eliminate duplicates Z: 7 2.359 1.442 0.397 0.340 0.667 0.333 CB 0.854 7 residues pruned to eliminate duplicates Z: 6 5.000 1.261 0.403 0.834 1.000 0.600 CB 0.947 Z: 8 5.508 1.689 0.441 0.477 0.857 0.857 CB 1.021 8 residues pruned to eliminate duplicates Z: 11 3.512 1.424 0.274 0.292 0.800 0.500 CB 0.966 11 residues pruned to eliminate duplicates Z: 11 10.886 1.685 0.247 0.734 1.000 0.900 CB 1.328 12 residues pruned to eliminate duplicates Z: 7 2.375 1.585 0.347 0.317 0.667 0.667 CB 0.833 Z: 16 18.950 1.749 0.974 0.856 0.933 0.667 CB 1.120 16 residues pruned to eliminate duplicates Z: 6 7.899 1.725 0.335 0.657 1.000 0.800 O 1.326 6 residues pruned to eliminate duplicates Z: 23 8.069 1.588 0.380 0.307 0.864 0.318 CB 1.125 23 residues pruned to eliminate duplicates 6 1.321 1.265 0.281 0.290 0.600 0.600 N 0.769 ? Z: 8 5.239 1.349 0.525 0.577 1.000 1.000 CB 0.893 Z: 7 10.075 1.866 0.538 0.733 1.000 0.833 CB 1.163 3 residues pruned to eliminate duplicates Z: 12 10.096 1.442 0.785 0.844 0.909 0.636 O 0.968 12 residues pruned to eliminate duplicates Z: 8 8.781 1.680 0.484 0.619 1.000 0.714 CB 1.190 Z: 7 2.957 1.653 0.205 0.749 0.833 0.167 CB 0.583 Z: 6 3.690 1.301 0.405 0.489 1.000 0.600 N 0.913 Z: 10 4.069 1.494 0.404 0.434 0.667 0.333 CB 1.039 7 residues pruned to eliminate duplicates Z: 7 6.813 1.722 0.760 0.685 0.833 0.667 CB 0.929 7 residues pruned to eliminate duplicates Z: 22 15.302 1.705 0.838 0.550 0.905 0.714 CB 1.122 26 residues pruned to eliminate duplicates Z: 8 6.231 1.704 0.027 0.516 1.000 0.857 CB 1.324 8 residues pruned to eliminate duplicates Z: 9 3.121 1.471 0.248 0.432 0.625 0.625 CB 1.032 Z: 12 12.411 1.606 0.583 0.810 1.000 0.727 CB 1.124 12 residues pruned to eliminate duplicates Z: 21 15.133 1.783 0.891 0.611 0.850 0.700 CB 1.063 21 residues pruned to eliminate duplicates Z: 7 2.923 1.347 0.036 0.435 1.000 0.333 N 0.915 Z: 7 4.396 1.554 0.432 0.595 0.667 0.333 CB 1.105 Z: 10 5.258 1.489 0.716 0.406 0.778 0.556 CB 0.973 Z: 8 3.148 1.515 0.291 0.322 0.714 0.571 CB 1.036 Z: 23 7.624 1.571 0.600 0.404 0.909 0.591 CB 0.787 23 residues pruned to eliminate duplicates Z: 16 13.148 1.801 0.608 0.522 0.867 0.533 CB 1.323 16 residues pruned to eliminate duplicates Z: 8 3.529 1.360 1.042 0.305 0.714 0.429 CB 0.836 Z: 6 2.613 1.345 0.578 0.367 0.800 0.400 CB 0.794 Z: 6 5.221 1.559 0.693 0.443 0.800 0.600 N 1.173 Z: 13 7.692 1.639 0.308 0.445 0.833 0.667 CB 1.316 11 residues pruned to eliminate duplicates Z: 13 4.668 1.461 0.443 0.261 0.833 0.417 CB 1.008 15 residues pruned to eliminate duplicates Z: 12 7.142 1.668 0.262 0.530 0.909 0.545 CB 1.093 Z: 16 10.443 1.467 0.650 0.485 0.933 0.667 CB 1.212 16 residues pruned to eliminate duplicates 262 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 18 D: 38 E: 10 F: 21 G: 21 H: 6 I: 15 J: 16 K: 39 L: 37 M: 26 CC for partial structure against native data = 35.32 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.533, Connect. = 0.669 for dens.mod. cycle 1 = 0.300, Contrast = 0.627, Connect. = 0.701 for dens.mod. cycle 2 = 0.300, Contrast = 0.739, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.748, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.757, Connect. = 0.742 for dens.mod. cycle 5 = 0.300, Contrast = 0.758, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.758, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.758, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.756, Connect. = 0.746 for dens.mod. cycle 9 = 0.300, Contrast = 0.755, Connect. = 0.747 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1122 peaks > 0.5 sigma used to seed fragment search Space for about 576 unique residues taking solvent into account 280 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 26.759 2.069 0.464 0.937 1.000 1.000 CB 1.588 B: 8 10.674 1.955 0.650 0.727 0.857 0.714 CB 1.190 C: 13 18.597 1.956 0.674 0.557 0.917 0.667 CB 1.693 D: 15 29.753 2.021 0.819 0.914 1.000 0.857 CB 1.529 15 residues pruned to eliminate duplicates E: 12 13.187 1.905 0.488 0.773 0.909 0.545 CB 1.212 F: 12 12.528 1.971 0.587 0.586 0.909 0.727 CB 1.223 11 residues pruned to eliminate duplicates G: 20 6.937 1.728 0.415 0.332 0.842 0.368 CB 0.929 H: 14 19.500 1.874 0.709 0.823 0.846 0.769 CB 1.509 I: 15 22.342 2.025 0.540 0.851 0.929 0.929 CB 1.527 15 residues pruned to eliminate duplicates J: 7 22.063 2.125 0.746 0.866 1.000 0.833 N 1.777 11 residues pruned to eliminate duplicates K: 10 8.746 1.883 0.651 0.621 0.778 0.667 CB 1.075 L: 10 12.172 1.956 0.604 0.613 0.889 0.667 CB 1.307 M: 14 24.720 2.079 0.674 0.904 1.000 0.846 CB 1.403 14 residues pruned to eliminate duplicates N: 9 13.116 1.809 0.496 0.895 1.000 0.750 CB 1.228 O: 6 5.340 1.875 -0.106 0.609 1.000 0.800 CB 1.285 P: 16 19.609 1.765 1.041 0.838 0.933 0.533 CB 1.125 14 residues pruned to eliminate duplicates Q: 7 12.294 2.045 0.522 0.912 1.000 1.000 CB 1.142 7 residues pruned to eliminate duplicates R: 19 18.845 1.791 0.764 0.847 0.889 0.611 CB 1.174 16 residues pruned to eliminate duplicates S: 9 15.782 1.824 0.935 0.757 0.875 0.750 CB 1.437 11 residues pruned to eliminate duplicates T: 16 22.527 1.845 0.753 0.906 0.867 0.733 CB 1.476 U: 6 5.238 1.759 0.147 0.567 1.000 0.800 N 1.088 6 residues pruned to eliminate duplicates V: 11 12.207 1.695 0.670 0.838 0.900 0.800 CB 1.133 8 residues pruned to eliminate duplicates W: 15 21.722 2.120 0.344 0.898 1.000 1.000 CB 1.457 15 residues pruned to eliminate duplicates X: 15 16.330 1.814 0.607 0.844 0.929 0.714 CB 1.200 Y: 15 28.402 2.035 0.708 0.945 1.000 1.000 CB 1.511 15 residues pruned to eliminate duplicates Z: 14 23.984 1.910 0.792 0.876 0.923 0.615 CB 1.530 14 residues pruned to eliminate duplicates Z: 14 17.014 1.715 0.500 0.892 1.000 0.846 CB 1.318 12 residues pruned to eliminate duplicates Z: 7 9.459 1.741 0.577 0.761 1.000 0.833 CB 1.116 7 residues pruned to eliminate duplicates Z: 20 16.977 1.717 0.651 0.798 0.947 0.579 CB 1.118 16 residues pruned to eliminate duplicates Z: 20 15.125 1.928 0.735 0.590 0.895 0.684 CB 1.063 11 residues pruned to eliminate duplicates Z: 9 13.336 1.829 0.991 0.662 0.875 0.750 CB 1.274 Z: 12 10.036 1.831 0.492 0.413 0.909 0.545 CB 1.334 10 residues pruned to eliminate duplicates Z: 10 10.683 1.874 0.765 0.453 0.778 0.667 N 1.453 11 residues pruned to eliminate duplicates Z: 8 10.830 1.761 0.516 0.549 1.000 0.714 CB 1.462 Z: 8 19.406 2.095 0.954 0.805 1.000 0.857 CB 1.373 9 residues pruned to eliminate duplicates Z: 17 18.573 1.723 0.879 0.865 0.938 0.688 CB 1.120 17 residues pruned to eliminate duplicates Z: 14 22.868 2.052 0.695 0.903 1.000 0.769 CB 1.300 14 residues pruned to eliminate duplicates Z: 16 26.162 2.039 0.740 0.901 1.000 0.867 CB 1.359 16 residues pruned to eliminate duplicates Z: 11 5.282 1.795 0.538 0.235 0.900 0.500 CB 0.914 Z: 19 15.113 1.819 0.678 0.565 0.889 0.778 CB 1.233 19 residues pruned to eliminate duplicates Z: 9 10.679 1.743 1.134 0.674 0.750 0.625 CB 1.153 9 residues pruned to eliminate duplicates Z: 10 10.820 1.790 0.429 0.876 1.000 0.778 CB 1.024 Z: 7 9.737 1.803 0.421 0.758 1.000 0.667 CB 1.234 7 1.684 1.790 0.946 0.488 0.500 0.333 CB 0.400 ? Z: 8 7.145 1.771 0.413 0.884 0.857 0.429 CB 0.910 8 residues pruned to eliminate duplicates Z: 14 15.497 1.754 0.609 0.850 0.846 0.846 CB 1.334 14 residues pruned to eliminate duplicates Z: 8 12.432 1.963 0.942 0.746 1.000 0.714 CB 0.989 8 residues pruned to eliminate duplicates Z: 21 15.180 1.725 0.590 0.770 0.850 0.700 CB 1.147 19 residues pruned to eliminate duplicates Z: 19 13.575 1.956 0.699 0.474 0.889 0.667 CB 1.112 19 residues pruned to eliminate duplicates Z: 14 9.896 1.912 0.340 0.481 0.846 0.462 CB 1.291 10 residues pruned to eliminate duplicates Z: 18 23.167 1.796 0.738 0.890 1.000 0.824 CB 1.296 21 residues pruned to eliminate duplicates Z: 15 28.388 2.006 0.896 0.935 1.000 1.000 CB 1.390 15 residues pruned to eliminate duplicates Z: 25 17.548 1.965 0.670 0.492 0.917 0.625 CB 1.201 17 residues pruned to eliminate duplicates Z: 6 2.250 1.533 0.447 0.466 0.800 0.400 CB 0.587 Z: 11 7.782 1.609 0.196 0.880 1.000 0.700 CB 0.927 10 residues pruned to eliminate duplicates Z: 16 16.935 1.881 0.791 0.821 0.933 0.667 CB 1.053 15 residues pruned to eliminate duplicates Z: 19 24.211 1.822 0.769 0.886 1.000 0.833 CB 1.277 18 residues pruned to eliminate duplicates Z: 18 17.104 1.710 0.675 0.848 0.824 0.471 CB 1.305 18 residues pruned to eliminate duplicates Z: 14 13.652 1.596 0.730 0.840 0.923 0.692 CB 1.109 7 residues pruned to eliminate duplicates Z: 10 4.890 1.816 0.082 0.503 0.778 0.667 CB 1.063 10 residues pruned to eliminate duplicates Z: 9 7.194 1.776 0.702 0.415 0.750 0.500 CB 1.226 9 residues pruned to eliminate duplicates Z: 6 5.222 1.544 0.353 0.481 0.800 0.600 C 1.425 Z: 12 14.212 1.828 0.655 0.869 0.909 0.818 CB 1.138 12 residues pruned to eliminate duplicates Z: 6 2.753 1.526 0.354 0.398 0.800 0.600 CB 0.830 Z: 16 17.821 1.846 0.681 0.854 1.000 0.733 CB 1.095 16 residues pruned to eliminate duplicates Z: 15 20.445 1.810 0.647 0.894 1.000 0.786 CB 1.315 15 residues pruned to eliminate duplicates Z: 11 10.700 1.797 0.675 0.579 0.900 0.800 CB 1.158 Z: 6 3.825 1.580 0.267 0.289 0.800 0.400 N 1.355 Z: 22 15.431 1.819 0.464 0.656 0.857 0.571 CB 1.276 22 residues pruned to eliminate duplicates Z: 14 28.738 2.072 0.903 0.913 1.000 0.846 CB 1.430 14 residues pruned to eliminate duplicates Z: 19 16.311 1.691 0.670 0.800 0.778 0.556 CB 1.346 19 residues pruned to eliminate duplicates Z: 22 8.704 1.694 0.295 0.419 0.762 0.524 CB 1.237 12 residues pruned to eliminate duplicates Z: 8 10.074 2.023 0.772 0.628 0.857 0.714 CB 1.098 8 residues pruned to eliminate duplicates Z: 10 11.748 1.797 0.461 0.877 1.000 0.889 CB 1.083 11 residues pruned to eliminate duplicates Z: 19 15.912 1.760 0.596 0.848 0.889 0.444 CB 1.114 19 residues pruned to eliminate duplicates Z: 10 17.242 2.087 0.683 0.874 1.000 0.889 CB 1.191 17 residues pruned to eliminate duplicates Z: 17 8.809 1.752 0.353 0.381 0.875 0.562 CB 1.204 17 residues pruned to eliminate duplicates Z: 10 9.797 1.517 0.828 0.768 0.778 0.778 CB 1.195 Z: 14 9.341 1.679 0.715 0.597 0.769 0.462 CB 1.066 Z: 14 12.697 1.752 0.328 0.749 0.923 0.538 CB 1.313 14 residues pruned to eliminate duplicates Z: 11 10.417 1.835 0.859 0.575 0.800 0.700 CB 1.122 Z: 12 6.586 1.825 0.613 0.430 0.909 0.545 CB 0.797 Z: 8 10.735 1.737 0.656 0.862 0.857 0.857 CB 1.208 9 residues pruned to eliminate duplicates Z: 18 21.842 1.840 0.522 0.890 1.000 0.706 CB 1.361 17 residues pruned to eliminate duplicates Z: 10 11.647 2.087 0.517 0.744 0.889 0.778 CB 1.110 10 residues pruned to eliminate duplicates Z: 9 8.088 1.894 -0.014 0.672 1.000 0.750 CB 1.307 9 residues pruned to eliminate duplicates Z: 7 9.383 1.856 0.513 0.555 0.833 0.833 CB 1.552 Z: 10 8.773 1.985 0.086 0.687 1.000 0.889 CB 1.143 10 residues pruned to eliminate duplicates Z: 8 4.358 1.665 0.636 0.153 0.714 0.571 O 1.296 Z: 10 13.934 2.012 0.398 0.701 0.889 0.667 N 1.547 12 residues pruned to eliminate duplicates Z: 13 6.814 1.550 0.430 0.394 0.750 0.333 CB 1.323 13 residues pruned to eliminate duplicates Z: 14 19.309 1.804 0.491 0.885 1.000 0.923 CB 1.438 14 residues pruned to eliminate duplicates Z: 11 13.149 1.888 0.776 0.604 0.800 0.600 N 1.405 18 residues pruned to eliminate duplicates Z: 17 10.758 1.917 0.268 0.481 0.938 0.375 CB 1.203 17 residues pruned to eliminate duplicates Z: 9 3.866 1.593 0.263 0.332 0.875 0.500 CB 0.934 Z: 12 14.277 1.923 0.932 0.909 0.909 0.545 CB 0.904 12 residues pruned to eliminate duplicates Z: 25 15.308 1.689 0.504 0.621 0.917 0.458 CB 1.197 8 residues pruned to eliminate duplicates Z: 12 9.532 1.774 0.578 0.447 0.909 0.545 CB 1.193 12 residues pruned to eliminate duplicates Z: 8 5.750 1.677 0.479 0.274 0.857 0.571 CA 1.320 14 residues pruned to eliminate duplicates Z: 10 15.618 1.858 0.936 0.665 0.889 0.889 CB 1.397 10 residues pruned to eliminate duplicates Z: 16 12.720 1.750 0.345 0.764 1.000 0.933 CB 1.105 15 residues pruned to eliminate duplicates Z: 7 5.704 1.724 0.632 0.768 1.000 0.833 CB 0.653 Z: 10 5.225 1.837 0.002 0.483 0.889 0.556 CB 1.083 Z: 35 16.878 1.795 0.473 0.510 0.912 0.529 CB 1.188 35 residues pruned to eliminate duplicates Z: 8 11.292 1.912 0.295 0.777 1.000 0.714 CB 1.349 Z: 7 2.443 1.600 0.112 0.236 0.667 0.500 CB 1.142 Z: 17 20.171 1.875 0.627 0.855 1.000 0.750 CB 1.219 17 residues pruned to eliminate duplicates Z: 8 11.009 1.954 0.709 0.772 1.000 1.000 CB 0.980 8 residues pruned to eliminate duplicates Z: 12 8.588 1.648 0.500 0.550 0.818 0.636 CB 1.219 Z: 15 17.029 1.724 0.698 0.897 0.929 0.857 CB 1.198 10 residues pruned to eliminate duplicates Z: 12 5.329 1.760 0.290 0.249 0.818 0.545 CB 1.154 16 residues pruned to eliminate duplicates Z: 6 11.596 1.940 0.422 0.712 1.000 0.800 CB 1.551 6 residues pruned to eliminate duplicates Z: 10 10.846 1.678 0.388 0.861 1.000 0.778 CB 1.141 9 residues pruned to eliminate duplicates Z: 15 5.437 1.548 0.745 0.367 0.643 0.143 CB 0.966 15 residues pruned to eliminate duplicates Z: 20 14.629 1.685 0.580 0.801 0.842 0.474 CB 1.151 19 residues pruned to eliminate duplicates Z: 14 17.400 1.723 0.580 0.871 1.000 0.846 CB 1.293 14 residues pruned to eliminate duplicates Z: 7 3.834 1.585 0.247 0.573 1.000 0.833 CB 0.738 Z: 15 9.301 1.747 0.587 0.430 0.786 0.571 CB 1.227 15 residues pruned to eliminate duplicates Z: 7 6.584 1.603 0.181 0.706 1.000 0.833 CB 1.178 Z: 6 7.214 1.972 -0.035 0.879 1.000 1.000 CB 1.229 6 residues pruned to eliminate duplicates Z: 11 9.806 1.751 0.570 0.832 0.900 0.800 CB 0.941 11 residues pruned to eliminate duplicates Z: 18 13.297 1.818 0.407 0.611 0.941 0.765 CB 1.205 8 residues pruned to eliminate duplicates Z: 9 14.857 2.006 0.626 0.879 1.000 0.875 CB 1.168 9 residues pruned to eliminate duplicates Z: 6 2.864 1.264 0.174 0.792 1.000 1.000 CB 0.668 Z: 20 20.174 1.777 0.734 0.853 0.842 0.684 CB 1.318 34 residues pruned to eliminate duplicates Z: 23 13.823 1.789 0.504 0.514 0.818 0.591 CB 1.321 34 residues pruned to eliminate duplicates Z: 10 5.823 1.612 0.398 0.747 1.000 0.778 CB 0.691 Z: 12 13.432 1.801 0.677 0.839 0.818 0.455 CB 1.224 12 residues pruned to eliminate duplicates Z: 6 5.151 1.538 0.533 0.580 1.000 0.600 CB 0.905 Z: 9 5.961 1.761 -0.103 0.869 1.000 1.000 CB 0.975 9 residues pruned to eliminate duplicates Z: 31 16.549 1.801 0.419 0.568 0.900 0.533 CB 1.230 33 residues pruned to eliminate duplicates Z: 8 5.312 1.750 0.236 0.506 1.000 0.714 CB 0.923 Z: 6 5.589 1.557 0.257 0.614 1.000 0.800 O 1.146 Z: 8 3.066 1.663 0.657 0.345 0.571 0.571 CB 0.871 Z: 13 11.928 1.679 0.359 0.847 0.917 0.750 CB 1.222 13 residues pruned to eliminate duplicates Z: 9 13.163 1.762 0.586 0.860 1.000 0.875 CB 1.224 Z: 7 4.495 1.607 0.179 0.403 0.833 0.667 N 1.287 Z: 14 25.300 2.108 0.583 0.896 1.000 0.923 CB 1.506 14 residues pruned to eliminate duplicates Z: 8 3.392 1.521 0.345 0.338 0.857 0.429 CB 0.873 Z: 9 3.596 1.641 0.522 0.367 0.750 0.125 N 0.783 Z: 7 2.322 1.163 0.688 0.501 0.667 0.333 CB 0.724 Z: 17 16.808 2.037 0.532 0.607 1.000 0.562 CB 1.216 16 residues pruned to eliminate duplicates Z: 14 25.277 2.069 0.641 0.907 1.000 0.923 CB 1.467 14 residues pruned to eliminate duplicates Z: 12 11.806 1.795 0.232 0.821 0.909 0.727 CB 1.340 12 residues pruned to eliminate duplicates Z: 11 15.797 1.865 0.565 0.776 1.000 0.900 CB 1.341 11 residues pruned to eliminate duplicates Z: 11 5.769 1.681 0.281 0.364 0.800 0.600 CB 1.225 11 residues pruned to eliminate duplicates Z: 6 2.859 1.498 0.447 0.648 1.000 0.800 CB 0.514 Z: 16 12.609 1.745 0.327 0.709 0.933 0.600 CB 1.246 12 residues pruned to eliminate duplicates Z: 31 22.678 1.857 0.704 0.653 0.933 0.767 CB 1.215 26 residues pruned to eliminate duplicates Z: 6 2.841 1.311 0.330 0.474 1.000 0.800 CB 0.748 6 residues pruned to eliminate duplicates Z: 9 3.716 1.398 0.463 0.341 0.750 0.500 CB 1.018 Z: 6 2.677 1.342 0.070 0.508 0.800 0.600 C 1.035 Z: 8 5.816 1.505 0.598 0.559 0.857 0.571 CB 1.007 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.577 1.870 0.328 0.615 1.000 0.833 CB 0.527 2 residues pruned to eliminate duplicates Z: 6 4.486 1.429 0.607 0.403 1.000 0.600 N 0.968 6 residues pruned to eliminate duplicates Z: 10 16.238 2.016 0.886 0.648 0.889 0.778 CB 1.395 10 residues pruned to eliminate duplicates Z: 15 8.489 1.812 0.562 0.413 0.786 0.571 CB 1.117 15 residues pruned to eliminate duplicates Z: 15 15.752 1.780 0.722 0.504 0.929 0.714 CB 1.473 14 residues pruned to eliminate duplicates Z: 6 2.583 1.174 0.944 0.408 0.800 0.400 N 0.697 6 residues pruned to eliminate duplicates Z: 18 13.645 1.940 0.438 0.507 0.882 0.588 CB 1.336 32 residues pruned to eliminate duplicates Z: 6 3.390 1.708 0.822 0.293 0.600 0.400 CB 1.024 Z: 6 5.625 1.426 0.920 0.470 1.000 0.800 N 0.947 Z: 10 12.979 1.809 0.819 0.775 1.000 0.556 CB 1.031 10 residues pruned to eliminate duplicates Z: 15 8.336 1.763 0.477 0.491 0.929 0.500 CB 0.930 15 residues pruned to eliminate duplicates Z: 16 9.233 1.768 0.637 0.639 0.800 0.467 CB 0.904 16 residues pruned to eliminate duplicates Z: 10 9.409 1.794 0.691 0.786 0.889 0.556 CB 0.904 10 residues pruned to eliminate duplicates Z: 15 17.436 1.908 0.812 0.874 1.000 0.786 CB 0.981 14 residues pruned to eliminate duplicates Z: 14 14.871 1.789 0.715 0.909 1.000 0.846 CB 0.954 14 residues pruned to eliminate duplicates Z: 20 10.236 1.746 0.548 0.720 0.895 0.526 CB 0.796 16 residues pruned to eliminate duplicates Z: 16 12.468 1.777 0.630 0.849 0.933 0.933 CB 0.883 16 residues pruned to eliminate duplicates Z: 13 14.983 1.852 0.789 0.897 1.000 0.667 CB 0.934 13 residues pruned to eliminate duplicates Z: 12 20.141 1.884 0.903 0.910 1.000 0.545 CB 1.201 23 residues pruned to eliminate duplicates Z: 14 14.323 1.707 0.709 0.743 0.923 0.538 CB 1.187 14 residues pruned to eliminate duplicates Z: 12 10.639 1.854 0.718 0.518 0.818 0.455 CB 1.209 12 residues pruned to eliminate duplicates Z: 19 8.532 1.530 0.421 0.469 0.889 0.500 CB 1.074 26 residues pruned to eliminate duplicates Z: 19 12.778 1.741 0.637 0.771 0.889 0.611 CB 0.935 19 residues pruned to eliminate duplicates Z: 16 17.656 1.882 0.715 0.850 0.867 0.533 CB 1.207 16 residues pruned to eliminate duplicates Z: 6 2.202 1.795 0.370 0.100 0.600 0.200 CB 1.112 6 residues pruned to eliminate duplicates Z: 24 13.588 1.980 0.463 0.485 0.783 0.478 CB 1.269 24 residues pruned to eliminate duplicates Z: 13 5.020 1.725 0.761 0.287 0.667 0.333 CB 0.909 13 residues pruned to eliminate duplicates Z: 18 18.594 2.096 0.523 0.647 0.941 0.706 CB 1.308 18 residues pruned to eliminate duplicates Z: 18 22.751 2.055 0.789 0.709 0.941 0.529 CB 1.320 18 residues pruned to eliminate duplicates Z: 7 3.424 1.512 0.498 0.487 0.833 0.667 N 0.750 7 residues pruned to eliminate duplicates Z: 20 8.876 1.851 0.249 0.355 0.842 0.368 CB 1.223 20 residues pruned to eliminate duplicates Z: 34 18.693 1.881 0.611 0.546 0.879 0.424 CB 1.168 34 residues pruned to eliminate duplicates Z: 10 13.109 2.135 0.533 0.827 0.889 0.667 CB 1.132 10 residues pruned to eliminate duplicates Z: 13 17.727 2.157 0.601 0.604 0.917 0.583 CB 1.464 13 residues pruned to eliminate duplicates Z: 22 12.512 2.020 0.427 0.419 0.905 0.286 CB 1.139 22 residues pruned to eliminate duplicates Z: 26 15.845 1.922 0.520 0.421 0.920 0.440 CB 1.280 25 residues pruned to eliminate duplicates Z: 12 16.635 1.953 0.617 0.811 1.000 0.636 CB 1.211 14 residues pruned to eliminate duplicates Z: 11 16.283 2.027 0.688 0.783 0.900 0.600 CB 1.303 11 residues pruned to eliminate duplicates Z: 11 22.115 2.188 0.714 0.762 1.000 0.700 CB 1.477 11 residues pruned to eliminate duplicates Z: 10 14.142 2.015 0.792 0.794 0.889 0.667 CB 1.136 10 residues pruned to eliminate duplicates Z: 9 10.921 1.975 0.358 0.705 1.000 0.625 CB 1.194 9 residues pruned to eliminate duplicates Z: 7 4.300 1.390 0.621 0.482 0.833 0.333 CB 0.952 7 residues pruned to eliminate duplicates Z: 9 10.793 1.987 0.584 0.644 0.875 0.625 CB 1.211 9 residues pruned to eliminate duplicates Z: 10 9.604 1.809 0.648 0.549 0.778 0.778 N 1.315 10 residues pruned to eliminate duplicates Z: 8 12.914 1.951 0.528 0.771 1.000 0.857 CB 1.288 8 residues pruned to eliminate duplicates Z: 7 11.908 1.767 0.818 0.674 1.000 0.667 N 1.290 7 residues pruned to eliminate duplicates Z: 20 13.861 1.801 0.557 0.520 0.947 0.579 CB 1.173 9 residues pruned to eliminate duplicates Z: 16 26.569 2.068 0.461 0.923 1.000 0.933 CB 1.596 16 residues pruned to eliminate duplicates Z: 11 12.933 1.987 0.369 0.590 1.000 0.900 CB 1.379 11 residues pruned to eliminate duplicates Z: 11 9.584 2.022 0.257 0.566 0.900 0.700 CB 1.243 11 residues pruned to eliminate duplicates Z: 21 20.750 2.062 0.340 0.739 0.950 0.800 CB 1.426 21 residues pruned to eliminate duplicates Z: 21 18.219 2.006 0.316 0.761 0.950 0.850 CB 1.288 21 residues pruned to eliminate duplicates Z: 19 18.266 2.071 0.368 0.756 0.944 0.833 CB 1.282 19 residues pruned to eliminate duplicates Z: 20 20.898 1.926 0.422 0.789 1.000 0.947 CB 1.358 20 residues pruned to eliminate duplicates Z: 19 19.392 2.059 0.551 0.709 0.944 0.722 CB 1.254 19 residues pruned to eliminate duplicates Z: 30 22.912 1.870 0.720 0.636 0.897 0.586 CB 1.299 30 residues pruned to eliminate duplicates Z: 21 24.882 2.023 0.870 0.719 0.900 0.700 CB 1.341 21 residues pruned to eliminate duplicates Z: 21 20.901 2.004 0.743 0.720 0.900 0.850 CB 1.218 21 residues pruned to eliminate duplicates Z: 22 12.544 1.765 0.916 0.489 0.667 0.476 CB 1.227 22 residues pruned to eliminate duplicates Z: 30 20.242 1.860 0.664 0.639 0.897 0.690 CB 1.189 30 residues pruned to eliminate duplicates Z: 29 18.921 1.818 0.739 0.560 0.929 0.571 CB 1.149 29 residues pruned to eliminate duplicates Z: 22 24.164 1.939 0.849 0.690 0.952 0.476 CB 1.297 22 residues pruned to eliminate duplicates Z: 26 20.568 1.939 0.549 0.631 0.920 0.680 CB 1.315 26 residues pruned to eliminate duplicates Z: 23 22.367 1.969 0.620 0.679 0.955 0.636 CB 1.328 23 residues pruned to eliminate duplicates Z: 24 23.628 1.993 0.594 0.710 0.957 0.783 CB 1.340 24 residues pruned to eliminate duplicates Z: 26 18.334 1.951 0.370 0.593 0.920 0.640 CB 1.364 26 residues pruned to eliminate duplicates Z: 6 4.441 1.587 0.193 0.568 0.800 0.400 N 1.229 5 residues pruned to eliminate duplicates Z: 20 22.069 1.768 0.737 0.829 1.000 0.579 CB 1.240 20 residues pruned to eliminate duplicates Z: 19 18.264 1.837 0.685 0.762 0.889 0.667 CB 1.240 19 residues pruned to eliminate duplicates Z: 17 11.298 1.776 0.742 0.530 0.750 0.500 CB 1.181 17 residues pruned to eliminate duplicates Z: 26 15.309 1.793 0.516 0.636 0.840 0.560 CB 1.181 26 residues pruned to eliminate duplicates Z: 29 20.306 1.855 0.632 0.611 0.893 0.643 CB 1.277 30 residues pruned to eliminate duplicates Z: 19 18.239 1.784 0.688 0.825 0.944 0.778 CB 1.142 19 residues pruned to eliminate duplicates Z: 7 13.906 1.938 0.734 0.821 0.833 0.833 N 1.535 7 residues pruned to eliminate duplicates Z: 18 16.323 1.870 0.513 0.708 0.882 0.647 CB 1.313 18 residues pruned to eliminate duplicates Z: 19 10.074 1.733 0.457 0.412 0.778 0.389 CB 1.325 19 residues pruned to eliminate duplicates Z: 17 16.701 1.864 0.459 0.788 0.875 0.562 CB 1.361 17 residues pruned to eliminate duplicates Z: 17 16.582 1.789 0.717 0.746 0.875 0.250 CB 1.238 17 residues pruned to eliminate duplicates Z: 21 15.017 1.781 0.503 0.640 0.850 0.450 CB 1.294 21 residues pruned to eliminate duplicates Z: 16 20.289 1.849 0.814 0.767 0.867 0.600 CB 1.423 16 residues pruned to eliminate duplicates Z: 10 6.750 1.602 0.811 0.562 0.667 0.444 CB 1.095 10 residues pruned to eliminate duplicates Z: 13 9.314 1.541 0.830 0.456 0.917 0.417 CB 1.087 18 residues pruned to eliminate duplicates Z: 10 7.258 1.529 0.953 0.727 0.667 0.444 N 0.990 10 residues pruned to eliminate duplicates Z: 16 15.492 1.778 0.727 0.653 0.800 0.400 CB 1.412 16 residues pruned to eliminate duplicates Z: 23 23.491 1.805 0.709 0.747 0.955 0.545 CB 1.364 27 residues pruned to eliminate duplicates Z: 6 2.435 1.282 0.499 0.773 0.800 0.600 CB 0.556 Z: 11 10.018 1.744 0.395 0.762 1.000 0.900 CB 1.031 10 residues pruned to eliminate duplicates Z: 10 7.436 1.699 0.186 0.801 1.000 1.000 CB 0.945 10 residues pruned to eliminate duplicates Z: 32 18.497 1.782 0.531 0.636 0.935 0.613 CB 1.145 32 residues pruned to eliminate duplicates Z: 8 6.421 1.685 0.457 0.786 1.000 0.571 CB 0.769 8 residues pruned to eliminate duplicates Z: 8 6.294 1.683 0.434 0.796 0.857 0.714 CB 0.887 8 residues pruned to eliminate duplicates Z: 24 14.436 1.751 0.423 0.609 0.957 0.652 CB 1.139 24 residues pruned to eliminate duplicates Z: 11 15.469 1.882 0.465 0.871 1.000 0.800 CB 1.294 11 residues pruned to eliminate duplicates Z: 19 13.314 1.838 0.505 0.535 0.833 0.500 CB 1.315 19 residues pruned to eliminate duplicates Z: 18 19.129 1.883 0.557 0.801 1.000 0.647 CB 1.216 18 residues pruned to eliminate duplicates Z: 17 19.368 1.859 0.652 0.822 0.938 0.750 CB 1.272 17 residues pruned to eliminate duplicates Z: 17 18.989 1.867 0.612 0.798 0.938 0.625 CB 1.296 17 residues pruned to eliminate duplicates Z: 12 18.503 1.810 0.873 0.805 1.000 0.727 CB 1.261 12 residues pruned to eliminate duplicates Z: 19 15.309 1.824 0.590 0.706 0.889 0.667 CB 1.160 17 residues pruned to eliminate duplicates Z: 18 19.067 1.885 0.505 0.855 1.000 0.824 CB 1.203 20 residues pruned to eliminate duplicates Z: 16 18.060 1.875 0.555 0.896 1.000 0.867 CB 1.146 16 residues pruned to eliminate duplicates Z: 10 10.413 1.696 0.694 0.772 0.889 0.667 CB 1.069 10 residues pruned to eliminate duplicates Z: 28 17.730 1.780 0.635 0.620 0.889 0.481 CB 1.178 34 residues pruned to eliminate duplicates Z: 17 15.839 1.856 0.788 0.830 0.812 0.500 CB 1.105 17 residues pruned to eliminate duplicates Z: 17 15.607 1.841 0.612 0.763 0.875 0.375 CB 1.190 17 residues pruned to eliminate duplicates Z: 17 16.379 1.805 0.705 0.877 0.875 0.688 CB 1.104 17 residues pruned to eliminate duplicates Z: 11 15.344 1.969 1.095 0.671 0.900 0.700 CB 1.116 12 residues pruned to eliminate duplicates Z: 6 2.437 1.327 0.784 0.352 0.600 0.400 CB 0.900 6 residues pruned to eliminate duplicates Z: 21 17.420 1.886 0.847 0.512 0.900 0.600 CB 1.228 21 residues pruned to eliminate duplicates Z: 29 20.162 1.924 0.864 0.552 0.857 0.607 CB 1.179 29 residues pruned to eliminate duplicates Z: 6 2.745 1.490 0.791 0.213 0.800 0.000 CB 0.806 6 residues pruned to eliminate duplicates Z: 17 10.376 1.824 0.774 0.443 0.812 0.625 CB 1.046 17 residues pruned to eliminate duplicates Z: 19 11.444 1.862 0.728 0.422 0.778 0.611 CB 1.169 19 residues pruned to eliminate duplicates Z: 42 17.075 1.850 0.499 0.477 0.829 0.537 CB 1.188 42 residues pruned to eliminate duplicates Z: 21 16.941 1.687 0.690 0.665 0.900 0.650 CB 1.267 21 residues pruned to eliminate duplicates Z: 21 8.961 1.698 0.480 0.318 0.850 0.400 CB 1.147 21 residues pruned to eliminate duplicates Z: 22 13.648 1.751 0.727 0.628 0.952 0.619 CB 0.917 22 residues pruned to eliminate duplicates Z: 20 16.901 1.868 0.480 0.625 1.000 0.684 CB 1.246 20 residues pruned to eliminate duplicates Z: 18 15.876 1.821 0.694 0.655 0.882 0.588 CB 1.225 18 residues pruned to eliminate duplicates Z: 28 16.587 1.859 0.538 0.511 0.926 0.519 CB 1.192 28 residues pruned to eliminate duplicates Z: 18 16.668 1.764 0.855 0.766 0.882 0.588 CB 1.106 18 residues pruned to eliminate duplicates Z: 23 16.341 1.774 0.633 0.655 0.818 0.364 CB 1.273 23 residues pruned to eliminate duplicates Z: 18 17.802 1.830 0.740 0.653 0.941 0.706 CB 1.250 18 residues pruned to eliminate duplicates Z: 20 15.654 1.817 0.745 0.628 0.789 0.632 CB 1.272 20 residues pruned to eliminate duplicates Z: 34 15.511 1.800 0.617 0.529 0.758 0.455 CB 1.190 34 residues pruned to eliminate duplicates Z: 18 21.247 1.847 0.826 0.703 0.882 0.706 CB 1.439 15 residues pruned to eliminate duplicates Z: 21 17.764 1.704 0.678 0.852 0.800 0.600 CB 1.285 21 residues pruned to eliminate duplicates Z: 21 18.823 1.667 0.694 0.707 0.950 0.550 N 1.301 21 residues pruned to eliminate duplicates Z: 17 23.218 1.876 0.791 0.755 1.000 0.688 CB 1.376 20 residues pruned to eliminate duplicates Z: 6 3.150 1.378 0.567 0.276 1.000 0.600 N 0.841 6 residues pruned to eliminate duplicates Z: 9 4.789 1.913 0.222 0.284 0.750 0.500 CB 1.232 9 residues pruned to eliminate duplicates Z: 19 10.558 1.779 0.359 0.449 0.944 0.556 CB 1.150 28 residues pruned to eliminate duplicates Z: 13 10.776 1.787 0.414 0.805 0.917 0.667 CB 1.029 12 residues pruned to eliminate duplicates Z: 11 13.931 1.834 0.388 0.890 1.000 0.600 CB 1.245 11 residues pruned to eliminate duplicates Z: 22 13.397 1.773 0.379 0.579 0.952 0.571 CB 1.164 20 residues pruned to eliminate duplicates Z: 11 12.237 1.751 0.336 0.819 1.000 0.700 CB 1.254 12 residues pruned to eliminate duplicates Z: 9 11.708 1.742 0.515 0.883 1.000 0.750 CB 1.134 9 residues pruned to eliminate duplicates Z: 13 14.573 1.645 0.641 0.837 0.917 0.583 CB 1.271 13 residues pruned to eliminate duplicates Z: 11 11.117 1.723 0.661 0.862 0.900 0.200 CB 1.002 11 residues pruned to eliminate duplicates Z: 8 10.768 1.770 0.626 0.727 1.000 0.571 CB 1.153 8 residues pruned to eliminate duplicates Z: 17 8.184 1.806 0.390 0.408 0.875 0.688 CB 1.026 17 residues pruned to eliminate duplicates Z: 7 10.155 1.868 0.600 0.885 0.833 0.667 CB 1.202 9 residues pruned to eliminate duplicates Z: 15 13.774 1.754 0.381 0.782 1.000 0.929 CB 1.185 18 residues pruned to eliminate duplicates Z: 16 9.725 1.675 0.477 0.665 0.733 0.733 CB 1.189 16 residues pruned to eliminate duplicates Z: 15 9.911 1.730 0.331 0.667 0.786 0.571 CB 1.255 12 residues pruned to eliminate duplicates Z: 14 13.612 1.728 0.603 0.857 0.923 0.769 CB 1.087 14 residues pruned to eliminate duplicates Z: 16 13.729 1.739 0.537 0.709 0.800 0.667 CB 1.372 16 residues pruned to eliminate duplicates Z: 14 17.456 1.694 0.736 0.832 0.923 0.692 O 1.339 14 residues pruned to eliminate duplicates Z: 15 11.607 1.748 0.266 0.674 0.857 0.714 CB 1.394 15 residues pruned to eliminate duplicates Z: 17 12.823 1.704 0.377 0.607 0.938 0.438 CB 1.317 15 residues pruned to eliminate duplicates Z: 10 12.418 1.757 0.653 0.831 0.889 0.889 CB 1.205 10 residues pruned to eliminate duplicates Z: 17 13.621 1.697 0.473 0.735 0.938 0.750 CB 1.176 17 residues pruned to eliminate duplicates Z: 15 12.497 1.722 0.256 0.780 1.000 0.857 CB 1.206 17 residues pruned to eliminate duplicates Z: 12 13.164 1.758 0.586 0.818 0.909 0.545 CB 1.188 12 residues pruned to eliminate duplicates Z: 17 16.238 1.758 0.351 0.762 0.938 0.688 CB 1.445 17 residues pruned to eliminate duplicates 9 1.953 1.551 0.114 0.141 0.625 0.250 CB 0.997 ? Z: 8 3.664 1.645 0.256 0.261 0.714 0.143 O 1.234 5 residues pruned to eliminate duplicates 270 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 6 D: 38 E: 37 F: 29 G: 6 H: 46 I: 50 J: 19 K: 18 L: 6 CC for partial structure against native data = 38.70 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.570, Connect. = 0.682 for dens.mod. cycle 1 = 0.300, Contrast = 0.648, Connect. = 0.710 for dens.mod. cycle 2 = 0.300, Contrast = 0.747, Connect. = 0.739 for dens.mod. cycle 3 = 0.300, Contrast = 0.752, Connect. = 0.741 for dens.mod. cycle 4 = 0.300, Contrast = 0.757, Connect. = 0.742 for dens.mod. cycle 5 = 0.300, Contrast = 0.756, Connect. = 0.743 for dens.mod. cycle 6 = 0.300, Contrast = 0.756, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.753, Connect. = 0.745 for dens.mod. cycle 8 = 0.300, Contrast = 0.751, Connect. = 0.746 for dens.mod. cycle 9 = 0.300, Contrast = 0.748, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1114 peaks > 0.5 sigma used to seed fragment search Space for about 576 unique residues taking solvent into account 270 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 26.101 2.090 0.530 0.934 1.000 1.000 CB 1.522 B: 15 24.750 2.008 0.838 0.899 1.000 1.000 CB 1.281 15 residues pruned to eliminate duplicates C: 12 8.819 1.983 0.364 0.488 0.818 0.636 CB 1.216 D: 15 16.306 2.059 0.100 0.899 0.929 0.929 CB 1.482 14 residues pruned to eliminate duplicates E: 13 14.583 1.754 0.667 0.762 0.917 0.583 CB 1.245 F: 15 25.687 2.030 0.555 0.922 1.000 1.000 CB 1.530 15 residues pruned to eliminate duplicates G: 10 18.032 1.935 0.658 0.920 1.000 0.889 CB 1.319 H: 13 8.614 1.869 0.614 0.441 0.833 0.667 CB 1.051 12 residues pruned to eliminate duplicates I: 17 21.300 1.873 0.651 0.858 0.938 0.500 CB 1.353 J: 14 14.557 2.013 0.519 0.503 0.923 0.692 CB 1.427 K: 18 12.297 1.932 0.524 0.523 0.824 0.647 CB 1.202 16 residues pruned to eliminate duplicates L: 17 22.147 1.929 0.505 0.871 0.938 0.875 CB 1.485 17 residues pruned to eliminate duplicates M: 21 18.236 1.725 0.545 0.876 0.950 0.800 CB 1.170 18 residues pruned to eliminate duplicates N: 15 24.993 2.053 0.603 0.936 1.000 1.000 CB 1.413 15 residues pruned to eliminate duplicates O: 8 22.044 2.152 0.694 0.817 1.000 0.714 N 1.735 10 residues pruned to eliminate duplicates P: 21 22.007 1.794 0.723 0.883 0.900 0.550 CB 1.279 21 residues pruned to eliminate duplicates Q: 19 19.206 1.828 0.572 0.854 0.889 0.556 CB 1.309 19 residues pruned to eliminate duplicates R: 12 13.423 1.738 0.827 0.815 0.909 0.727 CB 1.066 S: 7 4.960 1.617 0.202 0.482 0.833 0.500 O 1.272 T: 14 24.060 1.842 0.943 0.858 0.923 0.538 CB 1.487 9 residues pruned to eliminate duplicates U: 19 25.418 1.869 0.693 0.859 1.000 0.722 CB 1.393 V: 16 22.421 2.038 0.635 0.921 1.000 0.867 CB 1.223 16 residues pruned to eliminate duplicates W: 14 18.096 1.773 0.578 0.779 0.923 0.846 O 1.520 13 residues pruned to eliminate duplicates X: 10 20.417 1.894 0.775 0.761 1.000 0.778 CB 1.605 10 residues pruned to eliminate duplicates Y: 21 23.399 1.782 0.649 0.863 0.900 0.600 CB 1.451 20 residues pruned to eliminate duplicates Z: 19 17.763 1.822 0.526 0.869 0.833 0.778 CB 1.319 19 residues pruned to eliminate duplicates Z: 15 6.817 1.759 0.130 0.416 0.857 0.429 CB 1.168 Z: 13 21.662 1.878 0.572 0.919 1.000 0.833 CB 1.492 13 residues pruned to eliminate duplicates Z: 10 13.759 2.101 0.603 0.809 1.000 0.778 CB 1.040 10 residues pruned to eliminate duplicates Z: 21 22.648 1.759 0.756 0.854 0.850 0.700 CB 1.425 21 residues pruned to eliminate duplicates Z: 14 24.873 2.110 0.668 0.921 1.000 0.923 CB 1.380 14 residues pruned to eliminate duplicates Z: 19 24.440 1.841 0.800 0.897 0.944 0.722 CB 1.318 19 residues pruned to eliminate duplicates Z: 12 16.479 1.988 0.560 0.799 0.909 0.909 CB 1.356 12 residues pruned to eliminate duplicates Z: 33 18.254 1.818 0.451 0.716 0.969 0.656 CB 1.039 12 residues pruned to eliminate duplicates Z: 10 14.876 1.921 0.575 0.894 0.889 0.889 CB 1.323 10 residues pruned to eliminate duplicates Z: 12 7.987 1.814 -0.093 0.721 0.909 0.727 CB 1.319 Z: 12 7.080 1.844 0.505 0.414 0.818 0.455 CB 1.028 Z: 11 8.405 1.865 0.292 0.507 0.800 0.400 CB 1.368 11 residues pruned to eliminate duplicates Z: 7 4.341 1.696 0.037 0.624 0.833 0.667 CB 1.076 Z: 8 25.105 2.044 0.942 0.838 1.000 0.857 CB 1.787 Z: 13 10.309 1.611 0.595 0.838 0.917 0.833 CB 0.944 7 residues pruned to eliminate duplicates Z: 6 6.150 1.689 0.316 0.780 1.000 0.800 CB 0.967 Z: 21 24.640 1.798 0.560 0.872 1.000 0.800 CB 1.431 21 residues pruned to eliminate duplicates Z: 19 13.591 1.787 0.562 0.533 0.889 0.556 CB 1.250 16 residues pruned to eliminate duplicates Z: 15 15.953 1.825 0.594 0.828 1.000 0.500 CB 1.104 15 residues pruned to eliminate duplicates Z: 19 20.738 1.825 0.652 0.873 0.889 0.722 CB 1.329 19 residues pruned to eliminate duplicates Z: 18 17.482 1.814 0.709 0.867 0.882 0.765 CB 1.134 18 residues pruned to eliminate duplicates Z: 12 15.529 1.939 0.759 0.847 0.909 0.909 CB 1.121 12 residues pruned to eliminate duplicates Z: 14 10.083 1.664 0.319 0.840 0.846 0.769 CB 1.124 14 residues pruned to eliminate duplicates Z: 18 13.359 1.881 0.315 0.687 0.941 0.824 CB 1.173 22 residues pruned to eliminate duplicates Z: 9 9.102 1.825 0.409 0.644 0.875 0.875 CB 1.250 9 residues pruned to eliminate duplicates Z: 14 4.972 1.681 0.300 0.269 0.846 0.308 CB 0.970 Z: 7 10.236 1.880 0.697 0.889 1.000 0.833 CB 0.943 Z: 12 6.261 2.024 0.352 0.374 0.727 0.545 CB 1.085 12 residues pruned to eliminate duplicates Z: 14 14.629 1.722 0.365 0.780 1.000 0.538 O 1.349 14 residues pruned to eliminate duplicates Z: 12 6.078 1.724 0.248 0.352 0.909 0.545 CB 1.100 Z: 11 9.973 1.932 0.600 0.593 0.900 0.500 CB 1.037 14 residues pruned to eliminate duplicates Z: 12 15.820 1.803 0.882 0.854 0.909 0.545 CB 1.142 12 residues pruned to eliminate duplicates Z: 10 8.640 1.804 0.559 0.483 0.889 0.556 CB 1.172 Z: 21 20.927 1.739 0.529 0.871 0.900 0.700 CB 1.427 21 residues pruned to eliminate duplicates Z: 7 5.199 1.872 0.586 0.242 0.833 0.333 CB 1.157 Z: 19 16.185 1.733 0.502 0.827 0.889 0.722 CB 1.243 19 residues pruned to eliminate duplicates Z: 8 14.457 1.963 0.897 0.764 1.000 1.000 CB 1.161 Z: 13 15.735 1.811 0.458 0.787 1.000 0.583 CB 1.336 14 residues pruned to eliminate duplicates Z: 17 22.823 1.895 0.528 0.867 1.000 0.812 CB 1.441 17 residues pruned to eliminate duplicates Z: 6 3.188 1.749 0.301 0.751 0.600 0.600 CB 0.834 Z: 7 3.003 1.478 0.151 0.198 0.833 0.500 O 1.238 Z: 6 2.004 1.317 -0.105 0.744 0.800 0.600 O 0.764 Z: 17 13.114 1.783 0.658 0.735 0.812 0.625 CB 1.105 19 residues pruned to eliminate duplicates Z: 7 5.989 1.472 0.180 0.581 1.000 0.500 CB 1.302 Z: 20 16.942 1.780 0.431 0.840 0.895 0.737 CB 1.273 20 residues pruned to eliminate duplicates Z: 6 3.947 1.221 1.080 0.732 0.800 0.400 CB 0.705 Z: 6 2.610 1.770 -0.249 0.743 1.000 0.800 CB 0.706 Z: 6 2.289 1.475 0.910 0.304 0.400 0.400 CB 1.130 6 residues pruned to eliminate duplicates Z: 11 3.993 1.805 0.018 0.393 0.800 0.500 CB 0.962 13 residues pruned to eliminate duplicates Z: 12 5.496 1.669 0.369 0.319 0.818 0.455 CB 1.082 12 residues pruned to eliminate duplicates Z: 12 15.048 1.811 0.363 0.897 1.000 0.727 CB 1.315 12 residues pruned to eliminate duplicates Z: 31 22.281 1.963 0.492 0.648 0.933 0.700 CB 1.295 26 residues pruned to eliminate duplicates Z: 8 8.350 1.593 0.602 0.691 0.857 0.714 CB 1.212 Z: 16 27.130 2.086 0.516 0.936 1.000 1.000 CB 1.543 16 residues pruned to eliminate duplicates Z: 41 21.615 1.823 0.471 0.580 0.950 0.600 CB 1.242 50 residues pruned to eliminate duplicates Z: 14 11.908 1.770 0.444 0.932 1.000 0.846 CB 0.902 14 residues pruned to eliminate duplicates Z: 21 19.650 1.758 0.776 0.762 0.950 0.750 CB 1.174 21 residues pruned to eliminate duplicates Z: 13 15.396 1.756 0.488 0.914 1.000 0.917 CB 1.202 14 residues pruned to eliminate duplicates Z: 9 10.546 1.583 0.828 0.500 1.000 0.625 CB 1.288 Z: 16 6.801 1.700 0.353 0.506 0.867 0.733 CB 0.876 12 residues pruned to eliminate duplicates Z: 20 9.311 1.657 0.695 0.443 0.895 0.579 CB 0.901 7 residues pruned to eliminate duplicates Z: 8 3.305 1.551 0.380 0.244 0.857 0.429 CB 0.916 8 1.977 1.362 0.252 0.212 0.714 0.286 CB 0.862 ? Z: 10 11.463 1.743 0.737 0.694 0.889 0.778 CB 1.189 10 residues pruned to eliminate duplicates Z: 10 9.027 1.896 0.391 0.584 1.000 0.778 CB 1.052 10 residues pruned to eliminate duplicates Z: 7 2.614 1.575 0.201 0.390 0.667 0.500 CB 0.951 Z: 10 4.594 1.695 0.298 0.398 0.667 0.556 CB 1.163 Z: 7 7.524 1.814 0.636 0.745 0.833 0.667 CB 0.998 7 residues pruned to eliminate duplicates Z: 9 8.111 1.669 0.800 0.772 1.000 0.750 CB 0.750 9 residues pruned to eliminate duplicates Z: 7 6.511 1.745 0.729 0.811 0.833 0.333 CB 0.807 7 residues pruned to eliminate duplicates Z: 8 3.306 1.542 0.605 0.231 0.714 0.286 CB 0.967 Z: 7 11.332 1.694 0.774 0.606 1.000 0.667 CB 1.391 6 residues pruned to eliminate duplicates Z: 21 10.110 1.619 0.340 0.487 0.950 0.250 CB 1.112 22 residues pruned to eliminate duplicates Z: 9 5.832 1.589 0.628 0.455 0.750 0.375 CB 1.113 7 residues pruned to eliminate duplicates Z: 23 12.471 1.909 0.433 0.498 0.818 0.545 CB 1.190 25 residues pruned to eliminate duplicates Z: 12 16.301 1.669 0.885 0.806 1.000 0.727 CB 1.196 13 residues pruned to eliminate duplicates Z: 11 6.555 1.540 0.979 0.382 0.700 0.200 CB 1.102 Z: 6 2.749 1.630 0.368 0.432 0.800 0.600 CB 0.739 Z: 17 29.584 2.013 0.631 0.922 1.000 0.938 CB 1.584 17 residues pruned to eliminate duplicates Z: 6 5.944 1.941 0.564 0.486 0.600 0.600 CB 1.481 Z: 8 5.654 1.424 0.294 0.691 0.857 0.429 CB 1.136 Z: 6 4.511 1.713 0.388 0.327 0.800 0.600 O 1.282 Z: 11 9.886 1.891 0.588 0.311 0.800 0.500 CB 1.605 10 residues pruned to eliminate duplicates Z: 7 4.899 1.502 0.995 0.270 0.833 0.500 CB 1.040 Z: 17 14.847 1.836 0.475 0.793 1.000 0.750 CB 1.060 17 residues pruned to eliminate duplicates Z: 13 13.293 1.671 0.492 0.880 1.000 0.833 CB 1.115 13 residues pruned to eliminate duplicates Z: 16 8.277 1.663 0.424 0.730 0.733 0.400 CB 1.000 16 residues pruned to eliminate duplicates Z: 6 5.021 1.818 0.691 0.448 0.600 0.600 CB 1.284 6 residues pruned to eliminate duplicates Z: 7 2.416 1.436 0.593 0.244 0.833 0.333 CB 0.696 6 residues pruned to eliminate duplicates Z: 6 3.743 1.711 0.019 0.444 0.800 0.800 O 1.272 6 residues pruned to eliminate duplicates Z: 9 3.329 1.633 0.226 0.369 0.875 0.750 CB 0.773 Z: 7 4.892 1.454 0.126 0.638 0.833 0.500 N 1.287 Z: 8 13.469 2.016 0.766 0.612 1.000 0.714 CB 1.286 8 residues pruned to eliminate duplicates Z: 12 7.715 1.753 0.135 0.502 0.909 0.545 CB 1.284 12 residues pruned to eliminate duplicates Z: 8 5.279 1.537 0.397 0.417 0.857 0.571 N 1.183 Z: 12 6.376 1.756 0.385 0.471 0.818 0.545 CB 0.995 12 residues pruned to eliminate duplicates Z: 11 6.249 1.603 0.893 0.608 0.800 0.200 CB 0.735 Z: 9 12.158 2.077 0.484 0.832 0.875 0.875 CB 1.196 9 residues pruned to eliminate duplicates Z: 13 6.938 1.754 0.516 0.360 0.750 0.583 CB 1.168 9 residues pruned to eliminate duplicates Z: 13 10.369 1.680 0.407 0.845 1.000 0.667 CB 0.941 13 residues pruned to eliminate duplicates Z: 15 15.708 1.811 0.679 0.706 0.929 0.571 CB 1.232 15 residues pruned to eliminate duplicates Z: 8 5.328 1.831 0.101 0.266 1.000 0.429 CB 1.305 8 residues pruned to eliminate duplicates Z: 7 5.626 1.815 0.275 0.370 0.833 0.833 CB 1.369 7 residues pruned to eliminate duplicates Z: 11 6.077 1.578 0.424 0.408 0.800 0.400 CB 1.177 10 residues pruned to eliminate duplicates Z: 18 14.607 1.942 0.432 0.429 0.941 0.588 CB 1.456 19 residues pruned to eliminate duplicates 7 1.146 1.439 0.619 0.154 0.500 0.000 CB 0.614 ? Z: 27 18.957 1.978 0.515 0.637 0.846 0.500 CB 1.289 27 residues pruned to eliminate duplicates Z: 10 3.369 1.508 0.498 0.273 0.667 0.333 O 0.964 9 residues pruned to eliminate duplicates Z: 13 19.935 1.853 0.799 0.872 0.917 0.667 CB 1.373 13 residues pruned to eliminate duplicates Z: 9 6.066 1.715 0.101 0.431 0.875 0.500 CB 1.394 Z: 9 10.638 1.738 0.668 0.634 1.000 0.875 CB 1.144 9 residues pruned to eliminate duplicates Z: 14 4.781 1.728 0.025 0.506 0.846 0.538 CB 0.880 Z: 14 17.939 1.929 0.539 0.813 0.846 0.692 CB 1.508 14 residues pruned to eliminate duplicates Z: 7 5.185 1.708 0.569 0.638 0.667 0.500 CB 1.041 7 residues pruned to eliminate duplicates Z: 9 20.302 1.837 0.931 0.890 1.000 1.000 CB 1.457 10 residues pruned to eliminate duplicates Z: 17 12.510 1.844 0.639 0.524 0.875 0.562 CB 1.155 16 residues pruned to eliminate duplicates Z: 7 3.513 1.546 0.620 0.338 0.833 0.667 CB 0.820 Z: 7 4.389 1.600 0.529 0.339 0.833 0.667 CB 1.047 6 residues pruned to eliminate duplicates Z: 10 5.453 1.503 0.363 0.464 0.889 0.556 CB 1.036 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 7.984 1.476 0.771 0.567 1.000 0.714 N 1.082 7 residues pruned to eliminate duplicates Z: 6 4.199 1.301 0.714 0.400 0.800 0.600 CA 1.169 6 residues pruned to eliminate duplicates Z: 11 5.159 1.511 0.346 0.326 0.800 0.700 O 1.214 8 residues pruned to eliminate duplicates Z: 18 21.934 1.989 0.374 0.851 1.000 0.824 CB 1.441 18 residues pruned to eliminate duplicates Z: 19 18.144 2.071 0.194 0.800 0.944 0.778 CB 1.409 19 residues pruned to eliminate duplicates Z: 22 16.031 2.057 0.226 0.646 0.952 0.714 CB 1.271 22 residues pruned to eliminate duplicates Z: 16 18.004 2.027 0.210 0.833 1.000 0.867 CB 1.422 16 residues pruned to eliminate duplicates Z: 16 12.434 1.909 0.149 0.645 0.933 0.600 CB 1.370 16 residues pruned to eliminate duplicates Z: 24 21.925 2.075 0.402 0.670 0.957 0.739 CB 1.404 24 residues pruned to eliminate duplicates Z: 23 22.650 2.094 0.451 0.695 0.955 0.864 CB 1.394 23 residues pruned to eliminate duplicates Z: 28 22.324 1.990 0.520 0.633 0.963 0.778 CB 1.302 28 residues pruned to eliminate duplicates Z: 28 22.562 1.941 0.606 0.676 0.926 0.667 CB 1.279 28 residues pruned to eliminate duplicates Z: 29 20.956 1.922 0.552 0.617 0.929 0.607 CB 1.280 29 residues pruned to eliminate duplicates Z: 22 23.015 2.049 0.698 0.718 0.952 0.714 CB 1.244 22 residues pruned to eliminate duplicates Z: 23 23.793 2.083 0.561 0.718 0.955 0.773 CB 1.342 23 residues pruned to eliminate duplicates Z: 30 18.397 1.958 0.554 0.649 0.828 0.759 CB 1.181 30 residues pruned to eliminate duplicates Z: 24 21.009 2.028 0.686 0.702 0.826 0.652 CB 1.291 24 residues pruned to eliminate duplicates Z: 31 24.435 1.941 0.650 0.656 0.867 0.600 CB 1.389 32 residues pruned to eliminate duplicates Z: 17 25.770 2.079 0.697 0.776 1.000 0.875 CB 1.431 17 residues pruned to eliminate duplicates Z: 23 26.309 2.075 0.713 0.716 0.955 0.727 CB 1.359 23 residues pruned to eliminate duplicates Z: 27 23.102 2.028 0.643 0.644 0.923 0.731 CB 1.288 27 residues pruned to eliminate duplicates Z: 27 23.382 2.012 0.695 0.664 0.923 0.769 CB 1.252 27 residues pruned to eliminate duplicates Z: 35 22.060 1.966 0.484 0.600 0.912 0.618 CB 1.293 36 residues pruned to eliminate duplicates Z: 9 12.674 1.917 0.138 0.891 1.000 0.875 CB 1.477 9 residues pruned to eliminate duplicates Z: 9 11.456 1.829 0.244 0.866 1.000 0.750 CB 1.303 9 residues pruned to eliminate duplicates Z: 12 14.001 1.913 0.385 0.730 1.000 0.545 CB 1.295 12 residues pruned to eliminate duplicates Z: 10 11.342 1.859 0.465 0.653 0.889 0.778 CB 1.355 10 residues pruned to eliminate duplicates Z: 13 13.025 1.819 0.603 0.654 0.833 0.750 CB 1.340 13 residues pruned to eliminate duplicates Z: 12 12.446 1.925 0.650 0.654 0.818 0.636 CB 1.251 12 residues pruned to eliminate duplicates Z: 12 12.909 1.799 1.006 0.744 0.818 0.455 CB 1.060 12 residues pruned to eliminate duplicates Z: 16 16.890 1.818 0.822 0.770 0.867 0.333 CB 1.197 16 residues pruned to eliminate duplicates Z: 21 17.292 1.839 0.602 0.699 0.900 0.500 CB 1.216 21 residues pruned to eliminate duplicates Z: 16 23.538 1.753 0.990 0.846 0.933 0.600 CB 1.387 21 residues pruned to eliminate duplicates Z: 13 14.615 1.791 0.967 0.779 0.833 0.417 CB 1.124 13 residues pruned to eliminate duplicates Z: 16 11.432 1.852 0.368 0.593 0.867 0.600 CB 1.230 16 residues pruned to eliminate duplicates Z: 8 8.183 1.733 0.606 0.563 0.857 0.571 CB 1.219 Z: 8 9.349 1.677 0.589 0.782 0.857 0.286 CB 1.207 9 residues pruned to eliminate duplicates Z: 21 12.352 1.725 0.631 0.696 0.950 0.650 CB 0.864 28 residues pruned to eliminate duplicates Z: 20 7.186 1.847 0.331 0.414 0.789 0.474 CB 0.930 14 residues pruned to eliminate duplicates 6 1.740 1.436 -0.186 0.375 0.800 0.600 N 0.951 ? Z: 7 6.327 1.736 0.932 0.380 0.833 0.500 CB 1.050 7 residues pruned to eliminate duplicates Z: 12 15.357 1.984 0.588 0.748 1.000 0.545 CB 1.178 17 residues pruned to eliminate duplicates Z: 10 14.880 2.155 0.441 0.768 1.000 0.444 CB 1.260 11 residues pruned to eliminate duplicates Z: 10 11.666 2.074 0.202 0.828 1.000 0.667 CB 1.174 10 residues pruned to eliminate duplicates Z: 15 17.602 2.070 0.637 0.582 1.000 0.571 CB 1.283 15 residues pruned to eliminate duplicates Z: 22 15.396 1.952 0.688 0.500 0.952 0.667 CB 1.071 22 residues pruned to eliminate duplicates Z: 14 18.720 2.041 0.833 0.631 0.846 0.615 CB 1.450 13 residues pruned to eliminate duplicates Z: 10 17.325 2.139 0.589 0.777 1.000 0.333 CB 1.330 11 residues pruned to eliminate duplicates Z: 10 15.566 2.043 0.589 0.868 1.000 0.556 CB 1.168 10 residues pruned to eliminate duplicates Z: 17 12.411 1.907 0.489 0.534 0.875 0.500 CB 1.207 17 residues pruned to eliminate duplicates Z: 9 16.060 2.097 0.574 0.849 0.875 0.625 N 1.457 10 residues pruned to eliminate duplicates Z: 6 3.052 1.464 0.119 0.441 1.000 0.800 N 0.885 6 residues pruned to eliminate duplicates Z: 15 11.264 1.872 0.671 0.497 0.786 0.643 CB 1.229 15 residues pruned to eliminate duplicates Z: 28 20.892 1.917 0.612 0.640 0.778 0.519 CB 1.467 28 residues pruned to eliminate duplicates Z: 9 16.462 2.023 0.923 0.745 0.875 0.875 CB 1.373 9 residues pruned to eliminate duplicates Z: 16 8.321 1.858 0.259 0.589 0.733 0.200 CB 1.150 16 residues pruned to eliminate duplicates Z: 14 14.613 2.015 0.546 0.570 0.846 0.615 CB 1.438 14 residues pruned to eliminate duplicates Z: 7 3.238 1.767 0.424 0.360 0.667 0.167 CB 0.916 7 residues pruned to eliminate duplicates Z: 10 7.911 1.829 0.364 0.458 0.778 0.556 CB 1.419 10 residues pruned to eliminate duplicates Z: 25 17.789 1.904 0.697 0.573 0.833 0.667 CB 1.256 24 residues pruned to eliminate duplicates Z: 14 14.762 1.762 0.582 0.726 0.769 0.385 O 1.557 14 residues pruned to eliminate duplicates Z: 18 17.173 2.010 0.592 0.618 0.882 0.706 CB 1.319 18 residues pruned to eliminate duplicates Z: 18 16.325 1.848 0.672 0.786 0.765 0.647 CB 1.303 18 residues pruned to eliminate duplicates Z: 9 7.421 1.850 0.227 0.597 0.875 0.375 CB 1.204 9 residues pruned to eliminate duplicates Z: 22 13.419 1.783 0.787 0.505 0.667 0.333 CB 1.372 22 residues pruned to eliminate duplicates Z: 29 21.071 1.873 0.751 0.677 0.786 0.536 CB 1.313 28 residues pruned to eliminate duplicates Z: 19 19.972 1.833 0.441 0.858 0.944 0.556 CB 1.390 19 residues pruned to eliminate duplicates Z: 29 20.922 1.818 0.757 0.574 0.893 0.607 CB 1.291 29 residues pruned to eliminate duplicates Z: 20 20.457 1.778 0.607 0.797 0.895 0.421 CB 1.416 20 residues pruned to eliminate duplicates Z: 20 21.006 1.808 0.695 0.806 0.895 0.474 CB 1.345 20 residues pruned to eliminate duplicates Z: 8 11.511 1.709 0.872 0.678 0.857 0.571 CB 1.347 8 residues pruned to eliminate duplicates Z: 29 16.696 1.816 0.770 0.509 0.750 0.464 CB 1.297 29 residues pruned to eliminate duplicates Z: 28 22.457 1.911 0.689 0.683 0.815 0.519 CB 1.389 28 residues pruned to eliminate duplicates Z: 9 10.375 1.713 0.781 0.553 0.875 0.250 N 1.305 9 residues pruned to eliminate duplicates Z: 10 7.367 1.724 0.840 0.530 0.778 0.556 N 0.966 10 residues pruned to eliminate duplicates Z: 8 5.472 1.413 0.653 0.767 0.857 0.571 CB 0.816 Z: 6 3.013 1.353 0.587 0.761 0.800 0.800 CB 0.622 5 residues pruned to eliminate duplicates Z: 6 3.124 1.463 0.459 0.793 1.000 0.800 CB 0.506 6 residues pruned to eliminate duplicates Z: 10 12.941 2.087 0.460 0.479 0.889 0.556 CB 1.627 18 residues pruned to eliminate duplicates Z: 19 14.952 1.770 0.570 0.832 0.944 0.667 CB 1.008 19 residues pruned to eliminate duplicates Z: 18 10.121 1.744 0.480 0.650 0.824 0.647 CB 1.005 18 residues pruned to eliminate duplicates Z: 9 4.788 1.801 0.594 0.572 0.875 0.625 CB 0.629 9 residues pruned to eliminate duplicates Z: 12 13.122 1.854 0.493 0.890 1.000 0.909 CB 1.028 12 residues pruned to eliminate duplicates Z: 16 13.046 1.866 0.464 0.772 0.867 0.600 CB 1.118 16 residues pruned to eliminate duplicates Z: 14 12.888 1.837 0.639 0.738 1.000 0.538 CB 0.959 14 residues pruned to eliminate duplicates Z: 14 13.354 1.835 0.747 0.731 0.846 0.462 CB 1.110 14 residues pruned to eliminate duplicates Z: 33 20.166 1.834 0.525 0.730 0.906 0.750 CB 1.143 33 residues pruned to eliminate duplicates Z: 13 16.135 1.938 0.842 0.773 0.917 0.667 CB 1.118 13 residues pruned to eliminate duplicates Z: 10 10.161 1.773 0.728 0.755 0.778 0.667 CB 1.132 Z: 16 12.412 1.882 0.575 0.730 0.800 0.333 CB 1.099 26 residues pruned to eliminate duplicates Z: 18 11.484 1.717 0.777 0.616 0.882 0.588 CB 0.927 18 residues pruned to eliminate duplicates Z: 16 16.892 1.894 0.703 0.869 0.933 0.733 CB 1.058 16 residues pruned to eliminate duplicates Z: 19 17.444 1.838 0.679 0.810 1.000 0.778 CB 1.017 19 residues pruned to eliminate duplicates Z: 16 22.005 1.866 1.077 0.810 1.000 0.733 CB 1.120 16 residues pruned to eliminate duplicates Z: 28 18.732 1.863 0.633 0.641 0.852 0.741 CB 1.219 28 residues pruned to eliminate duplicates Z: 7 9.176 1.827 0.550 0.656 1.000 0.500 O 1.144 7 residues pruned to eliminate duplicates Z: 29 16.370 1.810 0.344 0.577 0.893 0.536 CB 1.323 29 residues pruned to eliminate duplicates Z: 28 15.542 1.755 0.561 0.583 0.852 0.630 CB 1.183 28 residues pruned to eliminate duplicates Z: 22 14.576 1.741 0.378 0.617 0.905 0.810 CB 1.312 22 residues pruned to eliminate duplicates Z: 26 14.308 1.750 0.336 0.637 0.880 0.760 CB 1.223 26 residues pruned to eliminate duplicates Z: 27 16.000 1.734 0.466 0.625 0.923 0.577 CB 1.188 27 residues pruned to eliminate duplicates Z: 10 9.102 1.837 0.401 0.705 0.889 0.778 CB 1.100 10 residues pruned to eliminate duplicates Z: 23 16.693 1.851 0.457 0.633 0.909 0.682 CB 1.280 23 residues pruned to eliminate duplicates Z: 21 14.199 1.835 0.348 0.553 0.950 0.600 CB 1.282 21 residues pruned to eliminate duplicates Z: 24 15.681 1.825 0.582 0.637 0.826 0.609 CB 1.205 24 residues pruned to eliminate duplicates Z: 16 10.483 1.794 0.260 0.624 0.933 0.733 CB 1.142 16 residues pruned to eliminate duplicates Z: 28 15.087 1.814 0.520 0.550 0.852 0.704 CB 1.177 26 residues pruned to eliminate duplicates Z: 8 8.568 1.850 0.434 0.818 0.857 0.714 CB 1.081 8 residues pruned to eliminate duplicates Z: 14 12.457 1.860 0.441 0.637 0.923 0.692 CB 1.227 16 residues pruned to eliminate duplicates Z: 7 8.886 1.853 0.451 0.831 0.833 0.833 CB 1.217 7 residues pruned to eliminate duplicates Z: 8 7.122 1.929 0.033 0.680 1.000 0.857 CB 1.145 8 residues pruned to eliminate duplicates Z: 8 6.485 1.924 0.465 0.710 1.000 1.000 CB 0.719 8 residues pruned to eliminate duplicates Z: 7 5.469 2.031 0.305 0.737 1.000 0.833 CB 0.681 7 residues pruned to eliminate duplicates Z: 8 8.205 1.986 0.510 0.745 1.000 1.000 CB 0.831 10 residues pruned to eliminate duplicates Z: 11 3.548 1.170 0.783 0.332 0.700 0.300 C 0.924 Z: 6 3.327 1.467 1.156 0.273 0.600 0.400 N 1.015 7 residues pruned to eliminate duplicates Z: 18 18.738 1.762 0.573 0.816 0.941 0.647 CB 1.324 18 residues pruned to eliminate duplicates Z: 8 3.694 1.556 0.290 0.478 0.571 0.286 CB 1.244 8 residues pruned to eliminate duplicates Z: 14 6.567 1.758 0.292 0.548 0.615 0.385 CB 1.244 14 residues pruned to eliminate duplicates Z: 28 16.486 1.797 0.718 0.578 0.741 0.593 CB 1.287 25 residues pruned to eliminate duplicates Z: 21 21.158 1.788 0.594 0.816 0.950 0.700 CB 1.328 21 residues pruned to eliminate duplicates Z: 27 16.687 1.814 0.662 0.634 0.769 0.538 CB 1.244 27 residues pruned to eliminate duplicates Z: 22 16.005 1.751 0.743 0.536 0.857 0.524 CB 1.289 22 residues pruned to eliminate duplicates Z: 27 13.802 1.822 0.507 0.524 0.846 0.462 CB 1.137 27 residues pruned to eliminate duplicates Z: 14 20.710 1.965 0.566 0.857 0.846 0.538 CB 1.626 14 residues pruned to eliminate duplicates Z: 12 16.098 1.965 0.611 0.771 0.818 0.364 CB 1.474 12 residues pruned to eliminate duplicates Z: 22 23.658 1.836 0.739 0.768 1.000 0.571 CB 1.276 22 residues pruned to eliminate duplicates Z: 14 21.079 1.883 0.655 0.827 0.923 0.846 N 1.531 14 residues pruned to eliminate duplicates Z: 19 18.431 1.773 0.701 0.628 0.889 0.611 CB 1.436 19 residues pruned to eliminate duplicates Z: 20 14.017 1.799 0.559 0.588 0.842 0.579 CB 1.252 20 residues pruned to eliminate duplicates Z: 27 15.090 1.780 0.598 0.526 0.885 0.692 CB 1.146 27 residues pruned to eliminate duplicates Z: 32 18.317 1.767 0.569 0.600 0.903 0.548 CB 1.194 32 residues pruned to eliminate duplicates Z: 21 21.305 1.811 0.726 0.773 0.850 0.600 CB 1.409 21 residues pruned to eliminate duplicates Z: 15 23.003 1.853 0.855 0.800 0.929 0.643 CB 1.481 15 residues pruned to eliminate duplicates Z: 14 8.829 1.665 0.340 0.700 0.923 0.769 CB 0.990 18 residues pruned to eliminate duplicates Z: 12 10.266 1.854 0.314 0.763 0.909 0.818 CB 1.107 12 residues pruned to eliminate duplicates Z: 16 9.323 1.817 0.445 0.366 0.933 0.467 CB 1.135 16 residues pruned to eliminate duplicates Z: 19 11.647 1.791 0.400 0.651 1.000 0.611 CB 0.951 19 residues pruned to eliminate duplicates Z: 11 9.093 1.771 0.251 0.882 0.900 0.800 CB 1.043 11 residues pruned to eliminate duplicates Z: 20 12.077 1.771 0.410 0.640 1.000 0.579 CB 0.973 19 residues pruned to eliminate duplicates Z: 8 8.341 1.812 0.721 0.750 0.857 0.571 CB 0.944 9 residues pruned to eliminate duplicates Z: 9 8.502 1.780 0.684 0.753 1.000 0.750 CB 0.800 9 residues pruned to eliminate duplicates Z: 15 7.232 1.844 0.197 0.454 0.929 0.714 CB 0.989 15 residues pruned to eliminate duplicates Z: 8 9.861 1.842 0.787 0.909 1.000 0.857 CB 0.803 8 residues pruned to eliminate duplicates Z: 13 11.233 1.781 0.091 0.772 1.000 0.917 CB 1.312 12 residues pruned to eliminate duplicates Z: 16 13.481 1.736 0.288 0.786 0.933 0.867 CB 1.297 16 residues pruned to eliminate duplicates Z: 11 13.149 1.864 0.239 0.788 1.000 1.000 CB 1.398 12 residues pruned to eliminate duplicates Z: 13 11.925 1.722 0.287 0.852 0.917 0.917 CB 1.253 13 residues pruned to eliminate duplicates Z: 17 13.871 1.748 0.314 0.782 0.938 0.812 CB 1.256 17 residues pruned to eliminate duplicates Z: 12 12.009 1.807 0.439 0.708 0.909 0.636 CB 1.268 12 residues pruned to eliminate duplicates Z: 14 12.228 1.778 0.306 0.677 0.923 0.615 N 1.344 14 residues pruned to eliminate duplicates Z: 14 12.867 1.721 0.396 0.664 1.000 0.769 CB 1.276 14 residues pruned to eliminate duplicates Z: 14 12.443 1.707 0.396 0.760 1.000 0.846 CB 1.149 14 residues pruned to eliminate duplicates Z: 14 14.725 1.712 0.495 0.856 0.923 0.692 CB 1.274 13 residues pruned to eliminate duplicates Z: 14 12.645 1.735 0.375 0.829 0.923 0.846 CB 1.198 14 residues pruned to eliminate duplicates Z: 19 12.029 1.684 0.422 0.701 0.889 0.611 CB 1.109 19 residues pruned to eliminate duplicates Z: 24 12.501 1.651 0.442 0.560 0.826 0.522 CB 1.250 24 residues pruned to eliminate duplicates Z: 9 5.072 1.500 0.270 0.573 0.750 0.500 CB 1.170 9 residues pruned to eliminate duplicates Z: 16 17.454 1.730 0.478 0.815 1.000 0.867 CB 1.342 16 residues pruned to eliminate duplicates 249 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 9 D: 38 E: 16 F: 20 G: 30 H: 9 I: 42 J: 10 K: 20 L: 19 M: 17 N: 6 CC for partial structure against native data = 36.74 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.553, Connect. = 0.672 for dens.mod. cycle 1 = 0.300, Contrast = 0.635, Connect. = 0.703 for dens.mod. cycle 2 = 0.300, Contrast = 0.734, Connect. = 0.736 for dens.mod. cycle 3 = 0.300, Contrast = 0.740, Connect. = 0.738 for dens.mod. cycle 4 = 0.300, Contrast = 0.746, Connect. = 0.739 for dens.mod. cycle 5 = 0.300, Contrast = 0.746, Connect. = 0.741 for dens.mod. cycle 6 = 0.300, Contrast = 0.746, Connect. = 0.742 for dens.mod. cycle 7 = 0.300, Contrast = 0.745, Connect. = 0.743 for dens.mod. cycle 8 = 0.300, Contrast = 0.744, Connect. = 0.743 for dens.mod. cycle 9 = 0.300, Contrast = 0.742, Connect. = 0.744 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1162 peaks > 0.5 sigma used to seed fragment search Space for about 576 unique residues taking solvent into account 278 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 14.096 1.993 0.128 0.900 1.000 0.929 CB 1.197 B: 16 25.466 2.000 0.592 0.933 1.000 1.000 CB 1.441 15 residues pruned to eliminate duplicates C: 19 19.366 1.870 0.476 0.865 0.833 0.722 CB 1.453 D: 10 14.372 2.077 0.344 0.696 0.889 0.667 CB 1.614 E: 7 13.541 1.991 0.956 0.790 1.000 0.667 CB 1.100 F: 16 21.808 2.070 0.346 0.928 1.000 1.000 CB 1.416 16 residues pruned to eliminate duplicates G: 20 23.744 1.784 0.687 0.835 0.947 0.684 CB 1.431 19 residues pruned to eliminate duplicates H: 11 6.746 2.008 0.173 0.530 0.900 0.800 CB 0.978 I: 10 20.661 2.005 0.727 0.922 1.000 0.889 CB 1.399 J: 11 11.817 1.857 0.429 0.510 1.000 0.600 CB 1.395 K: 9 11.389 1.799 0.692 0.412 1.000 0.500 N 1.451 11 residues pruned to eliminate duplicates L: 10 8.031 1.971 0.335 0.542 0.889 0.556 CB 1.099 7 residues pruned to eliminate duplicates M: 7 9.404 2.071 0.529 0.559 0.833 0.667 CB 1.374 N: 8 9.436 1.816 0.446 0.773 0.857 0.857 CB 1.244 O: 20 18.796 1.786 0.421 0.877 0.947 0.632 CB 1.303 20 residues pruned to eliminate duplicates P: 17 9.914 1.975 0.268 0.460 0.938 0.500 CB 1.100 11 residues pruned to eliminate duplicates Q: 13 16.018 1.821 0.752 0.768 1.000 0.750 CB 1.142 18 residues pruned to eliminate duplicates R: 12 17.606 1.959 0.547 0.813 0.909 0.727 CB 1.468 13 residues pruned to eliminate duplicates S: 8 20.746 2.109 0.608 0.868 1.000 0.857 N 1.690 9 residues pruned to eliminate duplicates T: 9 15.313 1.995 0.665 0.789 1.000 0.875 N 1.264 9 residues pruned to eliminate duplicates U: 19 20.971 1.897 0.530 0.891 0.944 0.833 CB 1.296 19 residues pruned to eliminate duplicates V: 8 6.496 1.771 0.546 0.807 0.714 0.571 CB 0.960 W: 9 20.466 2.102 0.642 0.834 1.000 0.500 CB 1.572 8 residues pruned to eliminate duplicates X: 7 4.511 1.778 0.629 0.727 0.833 0.833 CB 0.622 Y: 17 15.794 1.838 0.562 0.805 1.000 0.688 CB 1.054 Z: 17 15.436 1.842 0.453 0.858 0.875 0.812 CB 1.213 17 residues pruned to eliminate duplicates Z: 10 10.523 1.971 0.353 0.898 1.000 1.000 CB 0.941 10 residues pruned to eliminate duplicates Z: 15 28.799 2.090 0.789 0.916 1.000 0.857 CB 1.454 15 residues pruned to eliminate duplicates Z: 15 27.115 2.166 0.654 0.925 1.000 0.929 CB 1.420 15 residues pruned to eliminate duplicates Z: 9 5.880 1.800 0.054 0.681 0.875 0.625 CB 1.061 Z: 17 20.343 1.914 0.776 0.939 0.938 0.812 CB 1.109 17 residues pruned to eliminate duplicates Z: 16 19.329 2.047 0.260 0.925 1.000 0.933 CB 1.358 16 residues pruned to eliminate duplicates Z: 20 24.616 1.821 0.768 0.885 0.947 0.895 CB 1.337 17 residues pruned to eliminate duplicates Z: 12 9.110 1.672 0.189 0.593 1.000 0.636 CB 1.264 Z: 12 11.584 1.639 0.657 0.815 0.818 0.727 CB 1.195 12 residues pruned to eliminate duplicates Z: 14 6.164 1.701 0.311 0.324 0.846 0.462 CB 1.100 Z: 6 8.172 1.707 0.681 0.456 1.000 0.800 N 1.333 6 residues pruned to eliminate duplicates Z: 11 14.718 1.851 0.379 0.875 0.900 0.800 CB 1.473 11 residues pruned to eliminate duplicates Z: 10 8.530 1.826 0.575 0.842 0.889 0.667 CB 0.828 8 residues pruned to eliminate duplicates Z: 7 6.340 1.582 0.452 0.386 1.000 0.667 CB 1.272 6 1.904 1.897 -0.128 0.805 1.000 0.400 CB 0.395 ? Z: 11 5.070 1.679 0.024 0.433 0.800 0.400 CB 1.250 9 residues pruned to eliminate duplicates Z: 18 18.443 1.847 0.506 0.923 0.941 0.824 CB 1.201 19 residues pruned to eliminate duplicates Z: 6 6.649 1.635 0.866 0.485 1.000 0.600 CB 0.989 Z: 15 10.133 1.781 0.366 0.634 0.929 0.571 CB 1.057 Z: 7 14.385 1.965 0.894 0.784 1.000 0.833 CB 1.229 10 residues pruned to eliminate duplicates Z: 9 7.207 1.694 0.690 0.664 0.875 0.750 CB 0.874 7 residues pruned to eliminate duplicates Z: 7 5.574 1.701 0.840 0.418 0.833 0.833 CB 0.951 Z: 13 6.128 1.639 0.577 0.563 0.750 0.667 CB 0.858 Z: 8 6.380 1.821 0.674 0.884 1.000 1.000 CB 0.571 6 residues pruned to eliminate duplicates Z: 6 3.801 1.672 0.440 0.646 1.000 1.000 CB 0.616 Z: 15 8.779 1.862 0.322 0.368 0.857 0.571 CB 1.281 13 residues pruned to eliminate duplicates Z: 17 9.857 1.903 0.597 0.357 0.938 0.625 CB 1.009 Z: 6 6.294 1.677 0.184 0.775 1.000 1.000 CB 1.112 6 residues pruned to eliminate duplicates Z: 19 18.663 1.788 0.567 0.823 0.944 0.722 CB 1.256 19 residues pruned to eliminate duplicates Z: 21 15.156 1.724 0.280 0.812 0.950 0.750 CB 1.233 21 residues pruned to eliminate duplicates Z: 20 22.812 1.806 0.644 0.854 1.000 0.789 CB 1.302 20 residues pruned to eliminate duplicates Z: 8 15.335 1.931 0.633 0.764 1.000 0.857 CB 1.453 Z: 18 9.770 1.951 0.009 0.751 0.941 0.824 CB 1.023 18 residues pruned to eliminate duplicates Z: 19 14.884 1.711 0.455 0.838 0.889 0.833 CB 1.184 19 residues pruned to eliminate duplicates Z: 7 5.259 1.883 0.446 0.302 0.833 0.500 CB 1.181 Z: 12 10.141 1.611 0.660 0.770 0.818 0.455 CB 1.100 10 residues pruned to eliminate duplicates Z: 8 3.668 1.762 -0.031 0.552 1.000 0.571 CB 0.772 Z: 7 4.792 1.845 0.067 0.760 1.000 0.667 CB 0.788 Z: 12 18.250 1.928 0.673 0.825 1.000 0.818 CB 1.288 12 residues pruned to eliminate duplicates Z: 23 25.829 2.061 0.552 0.723 1.000 0.864 CB 1.407 16 residues pruned to eliminate duplicates Z: 12 8.571 1.779 0.516 0.503 0.818 0.545 CB 1.167 Z: 6 3.265 1.553 0.110 0.526 0.800 0.800 CB 1.032 Z: 8 16.554 2.058 0.637 0.863 1.000 0.857 CB 1.363 8 residues pruned to eliminate duplicates Z: 15 15.221 1.749 0.589 0.777 0.857 0.643 N 1.338 15 residues pruned to eliminate duplicates Z: 18 14.069 1.727 0.358 0.872 1.000 0.882 CB 1.061 7 residues pruned to eliminate duplicates 7 1.606 1.421 0.330 0.213 0.667 0.167 CB 0.730 ? Z: 15 17.603 1.758 0.644 0.833 0.929 0.786 CB 1.315 15 residues pruned to eliminate duplicates Z: 14 12.464 1.545 0.643 0.797 0.769 0.615 CB 1.364 14 residues pruned to eliminate duplicates Z: 16 13.240 1.755 0.706 0.892 0.867 0.600 CB 0.946 16 residues pruned to eliminate duplicates Z: 13 11.806 1.977 0.625 0.618 0.917 0.667 CB 1.035 13 residues pruned to eliminate duplicates Z: 16 9.912 1.824 0.497 0.499 0.867 0.600 CB 1.082 6 residues pruned to eliminate duplicates Z: 7 5.810 1.639 0.383 0.379 0.833 0.667 CB 1.429 7 residues pruned to eliminate duplicates Z: 6 3.876 1.307 0.334 0.570 1.000 0.600 CB 0.929 6 residues pruned to eliminate duplicates Z: 16 12.702 1.660 0.359 0.880 0.867 0.800 CB 1.216 16 residues pruned to eliminate duplicates Z: 16 20.014 1.865 0.594 0.901 0.933 0.667 CB 1.330 16 residues pruned to eliminate duplicates Z: 15 7.484 1.760 0.244 0.328 0.929 0.429 CB 1.188 15 residues pruned to eliminate duplicates Z: 7 5.036 1.773 0.373 0.374 0.667 0.500 CB 1.450 7 residues pruned to eliminate duplicates Z: 6 10.091 2.034 0.723 0.723 1.000 0.800 CB 1.053 6 residues pruned to eliminate duplicates Z: 16 6.738 1.925 0.318 0.337 0.800 0.467 CB 1.024 16 residues pruned to eliminate duplicates Z: 7 14.670 1.999 0.644 0.703 1.000 0.667 CB 1.514 7 residues pruned to eliminate duplicates Z: 8 3.691 1.622 0.094 0.497 0.714 0.429 N 1.103 Z: 10 5.988 1.634 0.532 0.433 0.667 0.333 N 1.282 Z: 6 10.836 1.951 0.704 0.850 1.000 1.000 CB 1.080 6 residues pruned to eliminate duplicates Z: 10 7.312 1.792 0.825 0.853 0.889 0.778 CB 0.620 10 residues pruned to eliminate duplicates Z: 10 12.491 1.806 0.712 0.723 0.889 0.778 CB 1.238 Z: 13 11.698 1.721 0.472 0.681 0.917 0.583 CB 1.231 13 residues pruned to eliminate duplicates Z: 13 12.828 1.804 0.718 0.860 0.917 0.750 CB 0.959 13 residues pruned to eliminate duplicates Z: 9 6.073 1.806 0.811 0.329 0.750 0.250 CB 1.056 9 residues pruned to eliminate duplicates Z: 6 4.018 1.730 0.270 0.475 0.800 0.600 N 1.048 Z: 8 8.318 1.802 0.412 0.864 0.857 0.571 CB 1.056 8 residues pruned to eliminate duplicates Z: 25 11.327 1.699 0.666 0.513 0.792 0.458 CB 1.018 25 residues pruned to eliminate duplicates Z: 16 8.652 1.905 0.372 0.450 0.867 0.467 CB 1.038 16 residues pruned to eliminate duplicates Z: 7 7.989 1.777 1.006 0.868 1.000 1.000 CB 0.669 Z: 7 4.824 1.802 -0.072 0.775 1.000 1.000 CB 0.924 7 residues pruned to eliminate duplicates Z: 17 7.472 1.663 0.325 0.419 0.688 0.438 N 1.341 17 residues pruned to eliminate duplicates Z: 10 5.899 1.689 0.271 0.449 1.000 0.444 CB 0.965 10 residues pruned to eliminate duplicates 6 1.745 1.692 -0.061 0.265 0.600 0.600 N 1.070 ? 6 1.957 1.338 -0.034 0.432 0.800 0.400 CB 0.908 ? Z: 6 6.379 1.875 0.421 0.878 1.000 0.800 CB 0.777 Z: 8 9.542 1.785 0.522 0.834 0.857 0.857 CB 1.162 6 residues pruned to eliminate duplicates Z: 8 5.412 1.779 0.315 0.690 0.714 0.429 CB 1.028 8 residues pruned to eliminate duplicates Z: 7 2.703 1.630 0.011 0.484 0.833 0.333 CB 0.816 Z: 11 4.148 1.558 0.621 0.302 0.600 0.300 N 1.079 Z: 7 3.236 1.851 -0.039 0.288 0.833 0.667 CB 1.131 7 residues pruned to eliminate duplicates Z: 8 7.601 1.581 0.718 0.770 0.857 0.857 CB 0.972 7 residues pruned to eliminate duplicates Z: 14 13.092 1.792 0.530 0.752 0.846 0.692 CB 1.250 14 residues pruned to eliminate duplicates Z: 13 13.345 1.996 0.592 0.604 0.917 0.750 CB 1.199 11 residues pruned to eliminate duplicates Z: 11 8.972 1.830 0.253 0.431 0.900 0.700 CB 1.477 13 residues pruned to eliminate duplicates Z: 12 4.406 1.718 0.309 0.229 0.727 0.455 CB 1.114 12 residues pruned to eliminate duplicates Z: 8 4.260 1.537 0.522 0.458 0.714 0.714 CB 1.007 Z: 6 3.398 1.621 0.448 0.461 0.800 0.400 CB 0.842 Z: 23 12.098 1.697 0.558 0.525 0.773 0.545 CB 1.231 18 residues pruned to eliminate duplicates Z: 16 14.526 1.864 0.527 0.599 0.933 0.800 CB 1.284 19 residues pruned to eliminate duplicates Z: 8 3.402 1.287 0.753 0.219 0.857 0.286 CB 0.924 Z: 13 16.951 1.854 0.596 0.749 1.000 0.750 CB 1.324 13 residues pruned to eliminate duplicates Z: 17 9.221 1.844 0.357 0.530 0.812 0.500 CB 1.100 25 residues pruned to eliminate duplicates Z: 9 6.958 1.606 0.459 0.474 0.875 0.250 N 1.232 Z: 11 7.116 1.816 0.289 0.577 1.000 0.600 CB 0.893 11 residues pruned to eliminate duplicates Z: 7 4.930 1.651 -0.019 0.609 0.833 0.500 O 1.345 8 residues pruned to eliminate duplicates Z: 9 8.913 1.751 0.295 0.846 0.875 0.625 CB 1.181 9 residues pruned to eliminate duplicates Z: 18 12.571 1.792 0.322 0.589 0.882 0.588 CB 1.339 18 residues pruned to eliminate duplicates Z: 7 2.100 1.497 0.322 0.250 0.500 0.333 N 1.156 Z: 9 10.199 1.815 0.119 0.894 1.000 0.875 CB 1.274 9 residues pruned to eliminate duplicates Z: 21 13.303 1.998 0.482 0.565 0.850 0.500 CB 1.110 30 residues pruned to eliminate duplicates Z: 6 7.956 1.726 0.594 0.497 1.000 0.600 CB 1.297 5 residues pruned to eliminate duplicates Z: 17 7.182 1.688 0.670 0.591 0.812 0.688 CB 0.718 Z: 6 2.907 1.665 0.310 0.468 0.600 0.400 CB 1.026 Z: 10 10.363 1.784 0.451 0.567 0.889 0.667 CB 1.408 8 residues pruned to eliminate duplicates Z: 6 2.195 1.582 0.479 0.374 0.600 0.400 N 0.800 6 residues pruned to eliminate duplicates Z: 7 7.829 1.731 0.559 0.594 0.833 0.667 CB 1.300 8 residues pruned to eliminate duplicates Z: 6 5.191 1.798 0.491 0.599 0.800 0.600 CB 0.985 Z: 13 6.385 1.646 0.018 0.585 0.833 0.583 CB 1.217 14 residues pruned to eliminate duplicates Z: 23 6.603 1.531 0.241 0.365 0.727 0.182 CB 1.178 20 residues pruned to eliminate duplicates Z: 12 8.707 1.746 0.223 0.629 0.909 0.909 CB 1.198 12 residues pruned to eliminate duplicates 6 1.957 1.456 0.081 0.518 0.600 0.400 N 0.911 ? Z: 11 3.419 1.729 0.649 0.770 0.900 0.800 CB 0.332 9 residues pruned to eliminate duplicates 6 1.708 1.320 0.385 0.299 0.600 0.400 N 0.871 ? Z: 15 23.030 1.935 0.660 0.911 1.000 1.000 CB 1.358 15 residues pruned to eliminate duplicates Z: 6 6.231 1.519 0.329 0.659 1.000 1.000 CB 1.191 Z: 14 10.796 1.785 0.588 0.595 0.769 0.615 CB 1.255 14 residues pruned to eliminate duplicates Z: 6 2.666 1.365 0.468 0.532 0.800 0.800 CB 0.720 Using tripeptides from previous cycle as seeds Z: 6 5.286 1.455 1.661 0.478 1.000 0.800 CA 0.624 6 residues pruned to eliminate duplicates Z: 7 14.693 2.042 0.884 0.754 1.000 0.667 CB 1.244 7 residues pruned to eliminate duplicates Z: 6 4.829 1.377 0.765 0.487 1.000 0.600 CB 0.900 6 residues pruned to eliminate duplicates Z: 15 6.285 1.602 0.391 0.368 0.714 0.500 CB 1.216 10 residues pruned to eliminate duplicates Z: 6 5.773 1.426 0.591 0.585 1.000 0.800 CB 1.049 6 residues pruned to eliminate duplicates Z: 8 5.872 1.827 0.600 0.468 0.571 0.571 CB 1.373 8 residues pruned to eliminate duplicates Z: 22 23.562 1.806 1.034 0.660 0.857 0.714 CB 1.407 18 residues pruned to eliminate duplicates Z: 6 4.249 1.326 0.636 0.461 0.800 0.600 O 1.139 6 residues pruned to eliminate duplicates Z: 20 11.449 1.703 0.585 0.470 0.842 0.579 CB 1.192 20 residues pruned to eliminate duplicates Z: 6 4.396 1.574 1.222 0.332 0.800 0.400 CB 0.845 6 residues pruned to eliminate duplicates Z: 15 11.796 1.676 0.972 0.569 0.786 0.714 CB 1.136 13 residues pruned to eliminate duplicates Z: 18 16.716 1.950 0.170 0.852 1.000 1.000 CB 1.313 19 residues pruned to eliminate duplicates Z: 19 17.048 1.787 0.370 0.801 1.000 0.889 CB 1.261 19 residues pruned to eliminate duplicates Z: 14 12.171 1.971 0.282 0.594 0.846 0.615 CB 1.443 14 residues pruned to eliminate duplicates Z: 14 12.284 1.953 0.393 0.624 0.846 0.385 CB 1.316 14 residues pruned to eliminate duplicates Z: 28 18.901 1.880 0.344 0.667 0.926 0.704 CB 1.332 26 residues pruned to eliminate duplicates Z: 7 9.738 2.053 0.888 0.848 0.833 0.667 CB 0.913 7 residues pruned to eliminate duplicates Z: 21 19.033 2.107 0.333 0.691 0.950 0.800 CB 1.339 21 residues pruned to eliminate duplicates Z: 22 19.797 2.073 0.468 0.690 0.905 0.619 CB 1.318 22 residues pruned to eliminate duplicates Z: 23 24.797 2.050 0.702 0.669 0.909 0.727 CB 1.426 23 residues pruned to eliminate duplicates Z: 23 24.339 2.074 0.571 0.679 0.909 0.727 CB 1.486 23 residues pruned to eliminate duplicates Z: 22 22.270 2.115 0.572 0.702 0.905 0.714 CB 1.344 22 residues pruned to eliminate duplicates Z: 17 24.199 2.080 0.843 0.800 0.938 0.688 CB 1.295 17 residues pruned to eliminate duplicates Z: 16 14.241 1.916 0.709 0.620 0.867 0.533 CB 1.157 16 residues pruned to eliminate duplicates Z: 29 18.886 1.869 0.705 0.578 0.821 0.536 CB 1.264 29 residues pruned to eliminate duplicates Z: 23 17.599 1.935 0.756 0.645 0.864 0.727 CB 1.117 23 residues pruned to eliminate duplicates Z: 18 21.573 1.965 0.871 0.559 0.941 0.471 CB 1.428 25 residues pruned to eliminate duplicates Z: 17 23.849 2.107 0.734 0.739 1.000 0.625 CB 1.316 17 residues pruned to eliminate duplicates Z: 24 23.770 2.040 0.643 0.659 0.957 0.652 CB 1.334 24 residues pruned to eliminate duplicates Z: 25 25.722 2.038 0.604 0.661 0.958 0.708 CB 1.443 25 residues pruned to eliminate duplicates Z: 24 22.018 2.052 0.432 0.690 0.913 0.609 CB 1.439 24 residues pruned to eliminate duplicates Z: 24 21.975 2.020 0.553 0.640 0.870 0.652 CB 1.472 24 residues pruned to eliminate duplicates Z: 31 19.526 1.879 0.437 0.585 0.867 0.600 CB 1.404 31 residues pruned to eliminate duplicates Z: 30 21.258 1.899 0.594 0.655 0.931 0.552 CB 1.213 30 residues pruned to eliminate duplicates Z: 31 17.750 1.858 0.399 0.637 0.900 0.667 CB 1.219 31 residues pruned to eliminate duplicates Z: 28 15.152 1.790 0.451 0.645 0.889 0.556 CB 1.103 28 residues pruned to eliminate duplicates Z: 8 2.427 1.155 0.424 0.329 0.714 0.429 CB 0.942 8 residues pruned to eliminate duplicates Z: 17 22.020 1.843 0.519 0.904 1.000 0.875 CB 1.401 10 residues pruned to eliminate duplicates Z: 14 24.412 1.894 1.003 0.887 1.000 0.692 CB 1.287 14 residues pruned to eliminate duplicates Z: 10 14.782 1.872 0.633 0.813 0.889 0.556 CB 1.381 10 residues pruned to eliminate duplicates Z: 11 12.812 1.803 0.679 0.874 0.800 0.600 CB 1.217 11 residues pruned to eliminate duplicates Z: 19 14.642 1.726 0.553 0.718 0.833 0.500 CB 1.268 19 residues pruned to eliminate duplicates Z: 13 20.151 1.883 0.811 0.773 1.000 0.500 CB 1.340 13 residues pruned to eliminate duplicates Z: 11 14.492 1.838 0.725 0.763 0.900 0.600 CB 1.272 11 residues pruned to eliminate duplicates Z: 14 29.864 1.962 0.971 0.913 1.000 0.769 CB 1.516 17 residues pruned to eliminate duplicates Z: 13 24.096 1.990 0.909 0.895 0.917 0.833 CB 1.432 13 residues pruned to eliminate duplicates Z: 17 22.656 1.886 0.848 0.845 1.000 0.750 CB 1.208 17 residues pruned to eliminate duplicates Z: 19 20.692 1.660 0.845 0.729 1.000 0.611 CB 1.296 19 residues pruned to eliminate duplicates Z: 7 3.725 1.506 0.836 0.373 0.667 0.167 O 0.945 5 residues pruned to eliminate duplicates Z: 13 11.607 1.794 0.985 0.835 0.750 0.250 CB 0.939 13 residues pruned to eliminate duplicates Z: 12 5.341 1.945 0.130 0.388 0.909 0.545 CB 0.907 12 residues pruned to eliminate duplicates Z: 16 7.055 1.962 0.156 0.471 0.800 0.533 CB 1.033 16 residues pruned to eliminate duplicates Z: 22 11.671 2.002 0.576 0.513 0.905 0.619 CB 0.881 22 residues pruned to eliminate duplicates Z: 20 16.124 2.079 0.469 0.598 0.947 0.737 CB 1.165 19 residues pruned to eliminate duplicates Z: 6 6.299 1.780 0.814 0.422 0.800 0.800 CB 1.183 6 residues pruned to eliminate duplicates Z: 21 11.716 2.013 0.597 0.513 0.800 0.650 CB 1.005 21 residues pruned to eliminate duplicates Z: 21 14.063 2.025 0.366 0.557 0.900 0.500 CB 1.195 21 residues pruned to eliminate duplicates Z: 19 22.652 2.122 0.677 0.663 1.000 0.722 CB 1.290 20 residues pruned to eliminate duplicates Z: 12 16.372 1.950 0.767 0.796 0.909 0.818 CB 1.216 12 residues pruned to eliminate duplicates Z: 22 16.335 2.044 0.514 0.558 0.905 0.619 CB 1.203 22 residues pruned to eliminate duplicates Z: 20 15.518 1.994 0.607 0.530 0.947 0.474 CB 1.138 20 residues pruned to eliminate duplicates Z: 21 16.464 2.009 0.592 0.584 0.950 0.600 CB 1.117 21 residues pruned to eliminate duplicates Z: 19 17.287 2.090 0.589 0.574 0.944 0.611 CB 1.209 19 residues pruned to eliminate duplicates Z: 21 13.897 2.039 0.652 0.562 0.900 0.600 CB 0.965 21 residues pruned to eliminate duplicates Z: 11 14.050 1.983 0.507 0.733 0.900 0.700 CB 1.340 11 residues pruned to eliminate duplicates Z: 20 14.917 1.906 0.581 0.610 0.842 0.632 CB 1.215 19 residues pruned to eliminate duplicates Z: 6 3.229 1.541 0.598 0.266 0.600 0.600 N 1.276 6 residues pruned to eliminate duplicates Z: 12 10.457 1.826 0.712 0.593 0.818 0.727 CB 1.127 12 residues pruned to eliminate duplicates Z: 12 10.926 1.980 0.553 0.584 0.818 0.636 CB 1.209 12 residues pruned to eliminate duplicates Z: 16 15.933 1.974 0.685 0.560 0.800 0.733 CB 1.458 19 residues pruned to eliminate duplicates Z: 6 3.159 1.545 0.825 0.145 0.800 0.400 CB 0.971 6 residues pruned to eliminate duplicates Z: 17 14.545 1.958 0.685 0.536 0.812 0.688 CB 1.309 17 residues pruned to eliminate duplicates Z: 17 7.519 1.897 0.433 0.437 0.750 0.562 CB 0.984 17 residues pruned to eliminate duplicates Z: 20 13.834 1.882 0.559 0.437 0.842 0.632 CB 1.371 20 residues pruned to eliminate duplicates Z: 19 12.760 1.994 0.494 0.588 0.889 0.611 CB 1.043 19 residues pruned to eliminate duplicates Z: 11 12.919 1.901 0.445 0.669 0.900 0.600 CB 1.413 11 residues pruned to eliminate duplicates Z: 17 19.271 1.881 0.618 0.783 0.938 0.688 CB 1.316 17 residues pruned to eliminate duplicates Z: 21 13.146 1.842 0.327 0.612 0.800 0.550 CB 1.352 21 residues pruned to eliminate duplicates Z: 13 11.313 1.865 0.442 0.596 0.917 0.500 CB 1.208 13 residues pruned to eliminate duplicates Z: 24 17.193 1.871 0.532 0.720 0.826 0.609 CB 1.241 24 residues pruned to eliminate duplicates Z: 29 23.711 1.923 0.554 0.695 0.893 0.607 CB 1.405 29 residues pruned to eliminate duplicates Z: 30 22.564 1.952 0.587 0.681 0.862 0.552 CB 1.328 30 residues pruned to eliminate duplicates Z: 27 22.774 1.959 0.556 0.691 0.923 0.731 CB 1.333 27 residues pruned to eliminate duplicates Z: 21 21.815 1.858 0.757 0.711 0.900 0.500 CB 1.371 21 residues pruned to eliminate duplicates Z: 25 17.123 1.731 0.678 0.630 0.917 0.542 CB 1.163 25 residues pruned to eliminate duplicates Z: 7 6.970 1.748 0.398 0.672 1.000 0.500 CB 0.994 7 residues pruned to eliminate duplicates Z: 8 7.130 1.761 0.679 0.424 0.714 0.286 CB 1.381 8 residues pruned to eliminate duplicates Z: 10 14.325 1.759 1.103 0.761 0.889 0.778 CB 1.152 10 residues pruned to eliminate duplicates Z: 8 14.390 1.833 0.912 0.701 1.000 0.857 CB 1.292 7 residues pruned to eliminate duplicates Z: 13 12.404 1.516 0.994 0.642 0.917 0.583 CB 1.132 13 residues pruned to eliminate duplicates Z: 10 7.220 1.392 0.700 0.706 0.889 0.556 O 0.948 Z: 9 5.737 1.462 0.517 0.761 0.875 0.375 CB 0.829 9 residues pruned to eliminate duplicates Z: 8 4.385 1.410 0.507 0.762 0.857 0.571 CB 0.721 8 residues pruned to eliminate duplicates Z: 8 5.234 1.544 0.483 0.839 1.000 0.571 CB 0.645 8 residues pruned to eliminate duplicates Z: 21 11.866 1.812 0.496 0.420 0.900 0.650 CB 1.182 20 residues pruned to eliminate duplicates Z: 6 6.560 1.743 0.377 0.326 1.000 0.200 CA 1.478 Z: 6 2.139 1.566 0.034 0.207 0.600 0.200 O 1.392 6 residues pruned to eliminate duplicates Z: 19 9.836 1.837 0.518 0.425 0.833 0.556 CB 1.079 22 residues pruned to eliminate duplicates Z: 7 5.043 1.495 0.503 0.238 1.000 0.667 N 1.242 7 residues pruned to eliminate duplicates Z: 21 12.690 1.865 0.639 0.534 0.850 0.500 CB 1.057 49 residues pruned to eliminate duplicates Z: 14 8.580 1.927 0.285 0.438 0.923 0.538 CB 1.109 15 residues pruned to eliminate duplicates Z: 16 10.570 1.674 0.770 0.692 0.933 0.733 CB 0.828 Z: 18 10.738 1.746 0.390 0.739 0.824 0.588 CB 1.051 16 residues pruned to eliminate duplicates Z: 12 14.161 1.819 0.749 0.866 1.000 0.818 CB 0.982 18 residues pruned to eliminate duplicates Z: 13 12.056 1.644 0.757 0.845 0.917 0.583 CB 0.978 12 residues pruned to eliminate duplicates Z: 11 12.429 1.820 0.799 0.885 1.000 0.800 CB 0.867 11 residues pruned to eliminate duplicates Z: 10 9.606 1.837 0.746 0.781 0.889 0.778 CB 0.877 10 residues pruned to eliminate duplicates Z: 8 8.899 1.876 0.736 0.615 0.857 0.429 CB 1.081 8 residues pruned to eliminate duplicates Z: 8 11.029 1.903 0.590 0.673 1.000 0.714 CB 1.175 8 residues pruned to eliminate duplicates Z: 12 11.519 1.786 0.449 0.648 1.000 0.455 CB 1.169 12 residues pruned to eliminate duplicates Z: 30 14.862 1.778 0.314 0.541 0.897 0.621 CB 1.266 9 residues pruned to eliminate duplicates Z: 7 8.714 1.893 0.097 0.776 1.000 0.667 O 1.343 7 residues pruned to eliminate duplicates Z: 25 11.889 1.822 0.339 0.552 0.833 0.542 CB 1.134 25 residues pruned to eliminate duplicates Z: 26 14.562 1.849 0.439 0.513 0.920 0.360 CB 1.175 30 residues pruned to eliminate duplicates Z: 18 17.457 1.791 0.669 0.880 1.000 0.353 CB 1.027 17 residues pruned to eliminate duplicates Z: 7 9.757 1.771 0.221 0.790 1.000 0.667 CB 1.427 7 residues pruned to eliminate duplicates Z: 31 17.607 1.812 0.476 0.663 0.900 0.500 CB 1.148 31 residues pruned to eliminate duplicates Z: 19 12.012 1.820 0.295 0.611 0.833 0.500 CB 1.297 19 residues pruned to eliminate duplicates Z: 18 9.493 1.725 0.461 0.436 0.765 0.529 CB 1.277 18 residues pruned to eliminate duplicates Z: 31 13.270 1.729 0.505 0.468 0.867 0.400 CB 1.111 31 residues pruned to eliminate duplicates Z: 26 15.226 1.812 0.457 0.582 0.840 0.560 CB 1.268 26 residues pruned to eliminate duplicates Z: 32 18.017 1.743 0.562 0.629 0.871 0.516 CB 1.208 32 residues pruned to eliminate duplicates Z: 27 13.718 1.763 0.574 0.548 0.846 0.538 CB 1.093 33 residues pruned to eliminate duplicates Z: 12 8.750 1.598 0.615 0.550 0.909 0.727 CB 1.071 12 residues pruned to eliminate duplicates Z: 20 16.284 1.864 0.302 0.620 1.000 0.684 CB 1.375 20 residues pruned to eliminate duplicates Z: 23 17.366 1.831 0.450 0.626 0.955 0.682 CB 1.297 23 residues pruned to eliminate duplicates Z: 8 8.268 1.741 0.262 0.796 0.857 0.714 CB 1.280 8 residues pruned to eliminate duplicates Z: 31 15.815 1.843 0.466 0.563 0.833 0.633 CB 1.207 31 residues pruned to eliminate duplicates Z: 23 13.536 1.750 0.443 0.579 0.864 0.727 CB 1.226 23 residues pruned to eliminate duplicates Z: 8 9.818 1.835 0.462 0.873 0.857 0.857 CB 1.176 8 residues pruned to eliminate duplicates Z: 24 18.665 1.826 0.576 0.665 0.913 0.652 CB 1.272 24 residues pruned to eliminate duplicates Z: 9 3.084 1.767 0.003 0.265 0.625 0.250 CB 1.287 Z: 9 3.314 1.546 0.449 0.468 0.625 0.250 O 0.865 8 residues pruned to eliminate duplicates Z: 13 9.645 1.721 0.357 0.701 0.750 0.500 O 1.324 13 residues pruned to eliminate duplicates Z: 13 19.624 1.757 0.637 0.859 1.000 0.583 N 1.448 13 residues pruned to eliminate duplicates Z: 13 13.902 1.757 0.365 0.781 0.917 0.667 O 1.425 13 residues pruned to eliminate duplicates Z: 20 10.270 1.729 0.440 0.571 0.737 0.474 CB 1.198 20 residues pruned to eliminate duplicates Z: 19 21.064 1.907 0.519 0.863 0.944 0.667 CB 1.332 19 residues pruned to eliminate duplicates Z: 20 19.514 1.862 0.594 0.665 0.947 0.632 CB 1.367 20 residues pruned to eliminate duplicates Z: 15 18.002 1.962 0.462 0.776 0.857 0.571 CB 1.534 15 residues pruned to eliminate duplicates Z: 19 23.695 1.935 0.613 0.812 0.944 0.444 CB 1.443 19 residues pruned to eliminate duplicates Z: 26 18.464 1.800 0.721 0.621 0.800 0.520 CB 1.330 26 residues pruned to eliminate duplicates Z: 14 24.224 2.012 0.592 0.857 1.000 0.769 CB 1.546 14 residues pruned to eliminate duplicates Z: 19 22.642 1.907 0.684 0.795 0.889 0.778 CB 1.444 19 residues pruned to eliminate duplicates Z: 17 22.167 1.906 0.628 0.770 1.000 0.750 CB 1.406 17 residues pruned to eliminate duplicates Z: 17 17.225 1.832 0.561 0.666 0.875 0.562 CB 1.477 17 residues pruned to eliminate duplicates Z: 20 20.888 1.880 0.654 0.780 0.895 0.632 CB 1.345 20 residues pruned to eliminate duplicates Z: 17 14.391 1.857 0.498 0.647 0.750 0.438 CB 1.503 17 residues pruned to eliminate duplicates Z: 13 21.388 1.985 0.771 0.795 0.917 0.667 CB 1.480 13 residues pruned to eliminate duplicates Z: 18 16.139 1.879 0.475 0.696 0.824 0.588 CB 1.434 18 residues pruned to eliminate duplicates Z: 17 12.036 1.787 0.518 0.459 0.938 0.688 CB 1.234 17 residues pruned to eliminate duplicates Z: 14 9.893 1.794 0.539 0.416 0.923 0.462 CB 1.175 14 residues pruned to eliminate duplicates Z: 19 8.671 1.796 0.460 0.386 0.833 0.500 CB 1.056 19 residues pruned to eliminate duplicates Z: 14 6.362 1.797 0.412 0.347 0.769 0.538 CB 1.067 14 residues pruned to eliminate duplicates Z: 15 11.572 1.913 0.534 0.384 0.929 0.571 CB 1.283 15 residues pruned to eliminate duplicates Z: 15 6.262 1.796 0.350 0.358 0.714 0.500 CB 1.126 15 residues pruned to eliminate duplicates Z: 13 8.653 1.772 0.474 0.378 0.917 0.500 CB 1.189 13 residues pruned to eliminate duplicates Z: 21 11.205 1.781 0.662 0.447 0.850 0.550 CB 1.051 21 residues pruned to eliminate duplicates Z: 19 9.402 1.687 0.405 0.407 0.889 0.444 CB 1.159 19 residues pruned to eliminate duplicates Z: 19 11.312 1.814 0.368 0.563 0.889 0.556 CB 1.138 19 residues pruned to eliminate duplicates Z: 18 13.674 1.873 0.441 0.582 1.000 0.353 CB 1.136 18 residues pruned to eliminate duplicates Z: 20 10.282 1.802 0.359 0.514 0.895 0.579 CB 1.061 20 residues pruned to eliminate duplicates Z: 17 9.460 1.838 0.397 0.479 1.000 0.562 CB 0.941 17 residues pruned to eliminate duplicates Z: 18 10.346 1.858 0.404 0.547 0.882 0.529 CB 1.041 18 residues pruned to eliminate duplicates Z: 19 9.531 1.738 0.353 0.473 0.944 0.500 CB 1.039 19 residues pruned to eliminate duplicates Z: 9 7.026 1.821 0.665 0.663 0.875 0.625 CB 0.805 9 residues pruned to eliminate duplicates Z: 18 12.360 1.880 0.492 0.564 0.941 0.529 CB 1.067 19 residues pruned to eliminate duplicates Z: 14 11.469 1.752 0.112 0.821 1.000 0.846 CB 1.236 12 residues pruned to eliminate duplicates Z: 19 11.642 1.588 0.381 0.625 0.889 0.667 CB 1.252 15 residues pruned to eliminate duplicates Z: 14 11.347 1.710 0.266 0.873 0.923 0.846 CB 1.147 14 residues pruned to eliminate duplicates Z: 13 10.809 1.696 0.189 0.884 1.000 0.917 CB 1.118 13 residues pruned to eliminate duplicates Z: 20 8.446 1.607 0.198 0.547 0.842 0.526 CB 1.142 20 residues pruned to eliminate duplicates Z: 12 12.001 1.745 0.232 0.801 1.000 1.000 CB 1.293 12 residues pruned to eliminate duplicates Z: 15 12.759 1.756 0.442 0.600 0.929 0.643 CB 1.317 15 residues pruned to eliminate duplicates Z: 11 11.656 1.766 0.245 0.767 1.000 0.900 CB 1.323 11 residues pruned to eliminate duplicates Z: 16 13.197 1.725 0.212 0.762 0.933 0.933 CB 1.384 18 residues pruned to eliminate duplicates Z: 10 10.311 1.550 0.409 0.825 1.000 0.556 CB 1.188 8 residues pruned to eliminate duplicates Z: 14 12.947 1.626 0.352 0.854 0.923 0.692 CB 1.307 14 residues pruned to eliminate duplicates Z: 18 11.591 1.694 0.257 0.781 0.941 0.765 CB 1.095 18 residues pruned to eliminate duplicates Z: 14 7.220 1.562 0.353 0.543 0.923 0.462 CB 0.985 14 residues pruned to eliminate duplicates Z: 22 10.790 1.641 0.262 0.687 0.905 0.762 CB 1.058 22 residues pruned to eliminate duplicates Z: 6 6.903 1.892 0.711 0.450 0.800 0.600 CB 1.255 6 residues pruned to eliminate duplicates Z: 7 5.581 1.817 0.526 0.490 0.667 0.500 CB 1.245 7 residues pruned to eliminate duplicates Z: 7 8.610 1.863 0.781 0.761 0.833 0.833 CB 1.008 7 residues pruned to eliminate duplicates Z: 9 5.585 1.717 0.544 0.583 0.750 0.500 CB 0.917 9 residues pruned to eliminate duplicates 247 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 8 D: 11 E: 16 F: 18 G: 10 H: 49 I: 34 J: 20 K: 52 L: 15 CC for partial structure against native data = 37.05 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.572, Connect. = 0.672 for dens.mod. cycle 1 = 0.301, Contrast = 0.654, Connect. = 0.704 for dens.mod. cycle 2 = 0.301, Contrast = 0.753, Connect. = 0.738 for dens.mod. cycle 3 = 0.301, Contrast = 0.757, Connect. = 0.740 for dens.mod. cycle 4 = 0.301, Contrast = 0.763, Connect. = 0.741 for dens.mod. cycle 5 = 0.301, Contrast = 0.762, Connect. = 0.743 for dens.mod. cycle 6 = 0.301, Contrast = 0.762, Connect. = 0.743 for dens.mod. cycle 7 = 0.301, Contrast = 0.759, Connect. = 0.745 for dens.mod. cycle 8 = 0.301, Contrast = 0.758, Connect. = 0.745 for dens.mod. cycle 9 = 0.301, Contrast = 0.756, Connect. = 0.747 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.66 - 4.48 - 3.90 - 3.54 - 3.28 - 3.08 - 2.93 - 2.80 - 2.69 - 2.59 0.727 0.773 0.739 0.766 0.717 0.631 0.579 0.581 0.596 0.592 0.848 0.898 0.868 0.898 0.871 0.780 0.726 0.725 0.746 0.739 N 1690 1694 1714 1698 1696 1727 1624 1723 1688 1629 Estimated mean FOM = 0.671 Pseudo-free CC = 69.75 % Best trace (cycle 2 with CC 38.70%) was saved as ./2a6a-2.5-parrot-hancs/2a6a-2.5-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.6 - Setup, data input and phasing 2.2 - FFTs and peak-searches 5.1 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 276.7 - Tripeptide search 1975.9 - Chain tracing 0.0 - NCS analysis 8.2 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 16:59:20 Total time: 2269.20 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 38.01 Used memory is bytes: 5289456