null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 01:24:27 on 15 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: ./2o1q-2.0-parrot-noncs/2o1q-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2o1q-2.0-parrot-noncs/2o1q-2.0-parrot-noncs.ins Phases from ./2o1q-2.0-parrot-noncs/2o1q-2.0-parrot-noncs.phi Native data from ./2o1q-2.0-parrot-noncs/2o1q-2.0-parrot-noncs.hkl Listing output to ./2o1q-2.0-parrot-noncs/2o1q-2.0-parrot-noncs.lst Phases output to ./2o1q-2.0-parrot-noncs/2o1q-2.0-parrot-noncs.phs Poly-Ala trace output to ./2o1q-2.0-parrot-noncs/2o1q-2.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 41 21 2 Allowed origin shift code: 9 18257 Reflections read from file ./2o1q-2.0-parrot-noncs/2o1q-2.0-parrot-noncs.phi 18257 Reflections read from file ./2o1q-2.0-parrot-noncs/2o1q-2.0-parrot-noncs.hkl 18257 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000023h^2 +0.000023k^2 +0.000006l^2 +0.000000kl +0.000000hl +0.000000hk 10 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 26 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.756 = 0.300, Contrast = 0.249, Connect. = 0.675 for dens.mod. cycle 1 = 0.300, Contrast = 0.330, Connect. = 0.700 for dens.mod. cycle 2 = 0.300, Contrast = 0.415, Connect. = 0.732 for dens.mod. cycle 3 = 0.300, Contrast = 0.445, Connect. = 0.741 for dens.mod. cycle 4 = 0.300, Contrast = 0.461, Connect. = 0.747 for dens.mod. cycle 5 = 0.300, Contrast = 0.473, Connect. = 0.750 for dens.mod. cycle 6 = 0.300, Contrast = 0.480, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.486, Connect. = 0.754 for dens.mod. cycle 8 = 0.300, Contrast = 0.490, Connect. = 0.755 for dens.mod. cycle 9 = 0.300, Contrast = 0.493, Connect. = 0.756 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1344 peaks > 0.5 sigma used to seed fragment search Space for about 280 unique residues taking solvent into account 279 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 10.100 1.665 0.417 0.421 0.882 0.471 CB 1.278 B: 17 11.530 1.729 0.617 0.533 0.875 0.750 CB 1.141 C: 10 10.425 1.813 0.835 0.467 0.889 0.667 CA 1.215 8 residues pruned to eliminate duplicates D: 25 13.171 1.843 0.775 0.396 0.833 0.500 CB 1.101 E: 13 9.647 1.822 0.645 0.303 0.917 0.583 CA 1.262 7 residues pruned to eliminate duplicates F: 29 11.260 1.761 0.721 0.286 0.893 0.500 CB 1.000 G: 9 15.378 1.872 0.484 0.897 1.000 0.875 CB 1.400 H: 9 14.690 1.796 0.971 0.907 1.000 0.875 CB 1.043 I: 26 15.320 1.843 0.653 0.403 0.840 0.640 CB 1.325 J: 9 17.587 1.835 0.845 0.895 1.000 0.875 CB 1.317 9 residues pruned to eliminate duplicates K: 6 6.803 1.803 0.447 0.520 1.000 0.600 CA 1.143 6 residues pruned to eliminate duplicates L: 11 14.957 1.748 1.088 0.892 0.800 0.800 CA 1.163 9 residues pruned to eliminate duplicates M: 21 17.339 1.925 0.731 0.443 0.950 0.400 CB 1.299 25 residues pruned to eliminate duplicates N: 12 11.793 1.814 0.499 0.657 0.909 0.727 CA 1.243 O: 10 13.760 1.670 0.752 0.819 1.000 0.778 CA 1.189 10 residues pruned to eliminate duplicates P: 11 11.932 1.934 0.301 0.681 1.000 0.700 CA 1.270 12 residues pruned to eliminate duplicates Q: 10 13.574 1.801 0.861 0.866 0.889 0.778 CB 1.111 10 residues pruned to eliminate duplicates R: 27 12.631 1.786 0.476 0.428 0.885 0.500 CB 1.145 29 residues pruned to eliminate duplicates S: 28 16.121 1.746 0.530 0.618 0.926 0.630 CB 1.121 18 residues pruned to eliminate duplicates T: 10 17.487 1.738 0.971 0.848 1.000 0.778 CA 1.262 9 residues pruned to eliminate duplicates U: 10 5.623 1.791 0.641 0.549 0.778 0.556 CA 0.782 8 residues pruned to eliminate duplicates V: 17 11.611 1.653 0.594 0.634 0.875 0.562 CB 1.110 17 residues pruned to eliminate duplicates W: 26 16.431 1.806 0.557 0.597 0.920 0.760 CB 1.157 26 residues pruned to eliminate duplicates X: 9 6.470 1.682 0.217 0.451 0.875 0.375 CB 1.342 Y: 11 17.564 1.923 0.844 0.759 0.900 0.600 CA 1.383 12 residues pruned to eliminate duplicates Z: 20 11.011 1.943 0.545 0.281 0.789 0.474 CB 1.365 20 residues pruned to eliminate duplicates Z: 9 12.006 1.795 0.441 0.829 1.000 0.875 CB 1.235 9 residues pruned to eliminate duplicates Z: 6 7.280 1.736 0.460 0.668 0.800 0.800 CB 1.374 7 residues pruned to eliminate duplicates Z: 7 10.212 1.676 0.532 0.639 1.000 0.667 CA 1.425 7 residues pruned to eliminate duplicates Z: 24 15.129 1.897 0.607 0.428 0.913 0.565 CB 1.222 25 residues pruned to eliminate duplicates Z: 19 8.871 1.712 0.523 0.331 0.833 0.333 CB 1.159 19 residues pruned to eliminate duplicates Z: 18 6.990 1.632 0.648 0.364 0.882 0.588 CB 0.826 Z: 10 14.126 1.782 0.708 0.874 1.000 0.778 CB 1.125 10 residues pruned to eliminate duplicates Z: 14 7.979 1.849 0.321 0.480 0.692 0.615 CB 1.336 11 residues pruned to eliminate duplicates Z: 23 11.131 1.685 0.431 0.532 0.864 0.545 CB 1.104 11 residues pruned to eliminate duplicates Z: 8 7.325 1.728 0.429 0.558 1.000 0.571 CA 1.060 8 residues pruned to eliminate duplicates Z: 13 5.315 1.671 0.454 0.227 0.750 0.500 CA 1.158 13 residues pruned to eliminate duplicates Z: 20 9.813 1.450 0.982 0.449 0.895 0.526 CB 0.922 18 residues pruned to eliminate duplicates Z: 20 14.259 1.778 0.417 0.492 0.947 0.789 CA 1.381 32 residues pruned to eliminate duplicates Z: 21 14.917 1.859 0.686 0.380 0.900 0.650 CB 1.344 21 residues pruned to eliminate duplicates Z: 7 8.284 1.739 0.682 0.592 0.833 0.667 CB 1.271 7 residues pruned to eliminate duplicates Z: 14 8.635 1.705 0.536 0.364 0.923 0.462 CB 1.147 14 residues pruned to eliminate duplicates Z: 11 17.259 1.948 0.511 0.811 1.000 0.900 CA 1.414 13 residues pruned to eliminate duplicates Z: 21 12.669 1.862 0.579 0.401 0.800 0.500 CB 1.337 9 residues pruned to eliminate duplicates Z: 6 3.505 1.587 0.343 0.410 0.800 0.600 O 1.010 6 residues pruned to eliminate duplicates Z: 11 15.576 1.763 0.957 0.884 0.900 0.600 CA 1.147 11 residues pruned to eliminate duplicates Z: 16 9.095 1.694 0.356 0.502 0.867 0.600 CA 1.177 10 residues pruned to eliminate duplicates Z: 15 12.526 1.737 0.673 0.701 0.857 0.714 CA 1.119 11 residues pruned to eliminate duplicates Z: 6 2.335 1.510 0.095 0.404 0.600 0.400 CA 1.164 Z: 16 9.202 1.664 0.683 0.311 0.867 0.400 CB 1.206 12 residues pruned to eliminate duplicates Z: 11 10.581 1.912 0.532 0.457 0.900 0.700 CB 1.326 11 residues pruned to eliminate duplicates 6 1.859 1.371 0.128 0.298 0.600 0.600 N 1.123 ? Z: 14 8.807 1.571 0.313 0.622 0.846 0.615 CB 1.247 14 residues pruned to eliminate duplicates Z: 26 16.729 1.841 0.481 0.618 0.920 0.600 CB 1.194 26 residues pruned to eliminate duplicates Z: 16 14.244 1.879 0.459 0.539 0.933 0.600 CA 1.383 16 residues pruned to eliminate duplicates Z: 15 8.454 1.608 0.562 0.538 0.786 0.500 CB 1.103 Z: 20 17.579 1.948 0.856 0.410 0.895 0.579 CB 1.370 20 residues pruned to eliminate duplicates Z: 10 5.666 1.649 0.419 0.564 0.889 0.778 CB 0.854 10 residues pruned to eliminate duplicates Z: 8 6.252 1.658 0.481 0.368 1.000 0.429 CB 1.109 8 residues pruned to eliminate duplicates Z: 6 6.372 1.790 0.280 0.331 1.000 0.600 CA 1.496 6 residues pruned to eliminate duplicates Z: 31 12.580 1.832 0.487 0.336 0.800 0.667 CB 1.261 31 residues pruned to eliminate duplicates Z: 24 8.813 1.697 0.432 0.349 0.739 0.348 CB 1.206 24 residues pruned to eliminate duplicates Z: 6 3.744 1.403 0.503 0.449 1.000 0.800 CB 0.837 Z: 6 3.072 1.564 0.704 0.472 0.600 0.600 CA 0.884 Z: 11 12.421 1.682 0.752 0.865 0.800 0.800 CA 1.221 11 residues pruned to eliminate duplicates Z: 6 4.608 1.536 0.219 0.495 0.800 0.800 CA 1.382 6 residues pruned to eliminate duplicates Z: 27 14.212 1.835 0.441 0.590 0.885 0.615 CB 1.093 27 residues pruned to eliminate duplicates Z: 7 8.129 1.705 1.324 0.556 0.833 0.500 CB 0.951 7 residues pruned to eliminate duplicates Z: 7 3.727 1.726 0.652 0.380 0.667 0.500 CA 0.910 7 residues pruned to eliminate duplicates Z: 19 12.490 1.876 0.529 0.359 0.889 0.444 CA 1.344 19 residues pruned to eliminate duplicates Z: 22 12.259 1.833 0.453 0.382 0.857 0.619 CB 1.329 22 residues pruned to eliminate duplicates Z: 18 11.714 1.654 0.506 0.507 0.882 0.471 CB 1.284 18 residues pruned to eliminate duplicates Z: 12 3.613 1.531 0.433 0.511 0.818 0.727 CB 0.600 12 residues pruned to eliminate duplicates Z: 35 11.604 1.721 0.598 0.334 0.853 0.588 CB 1.017 26 residues pruned to eliminate duplicates Z: 24 13.030 1.817 0.644 0.506 0.870 0.565 CB 1.040 24 residues pruned to eliminate duplicates Z: 7 9.099 1.790 0.380 0.804 1.000 1.000 CB 1.153 Z: 10 13.723 1.795 0.611 0.841 1.000 0.556 CA 1.180 10 residues pruned to eliminate duplicates Z: 13 12.722 1.877 0.756 0.308 0.917 0.417 CB 1.504 13 residues pruned to eliminate duplicates Z: 51 20.861 1.894 0.627 0.402 0.880 0.580 CB 1.206 50 residues pruned to eliminate duplicates Z: 23 12.442 1.766 0.439 0.558 0.864 0.682 CA 1.142 23 residues pruned to eliminate duplicates Z: 7 6.022 1.391 0.333 0.816 1.000 0.667 CA 1.008 7 residues pruned to eliminate duplicates Z: 36 18.629 1.701 0.593 0.495 0.971 0.629 CB 1.203 71 residues pruned to eliminate duplicates Z: 25 10.837 1.707 0.527 0.313 0.875 0.375 CA 1.193 Z: 13 11.297 1.801 0.237 0.680 0.917 0.667 CB 1.354 13 residues pruned to eliminate duplicates Z: 17 10.121 1.772 0.549 0.409 0.812 0.625 CB 1.248 17 residues pruned to eliminate duplicates Z: 9 5.279 1.654 0.651 0.165 0.750 0.500 CB 1.371 9 residues pruned to eliminate duplicates Z: 6 5.441 1.822 0.279 0.353 1.000 0.600 CB 1.224 Z: 6 2.498 1.497 0.057 0.534 0.800 0.400 CB 0.854 Z: 8 19.397 1.868 1.034 0.895 1.000 0.571 CB 1.383 8 residues pruned to eliminate duplicates Z: 15 7.449 1.686 0.586 0.307 0.786 0.357 CA 1.174 15 residues pruned to eliminate duplicates Z: 6 3.947 1.649 0.175 0.437 0.800 0.800 CB 1.215 5 residues pruned to eliminate duplicates Z: 6 5.898 1.577 0.593 0.626 0.800 0.600 C 1.166 6 residues pruned to eliminate duplicates 6 1.207 1.277 0.295 0.351 0.400 0.400 CB 0.959 ? Z: 6 2.270 1.274 0.527 0.293 0.800 0.600 N 0.822 Z: 6 3.508 1.393 0.226 0.622 0.800 0.800 CA 1.023 6 residues pruned to eliminate duplicates Z: 17 7.838 1.577 0.443 0.380 0.938 0.438 CB 1.045 17 residues pruned to eliminate duplicates Z: 9 4.034 1.541 -0.017 0.504 0.875 0.500 CB 1.071 Z: 14 9.348 1.677 0.434 0.531 0.923 0.615 CB 1.133 14 residues pruned to eliminate duplicates 6 1.684 1.476 0.466 0.290 0.600 0.600 CA 0.735 ? Z: 6 2.661 1.750 0.510 0.287 0.600 0.200 CB 0.954 6 residues pruned to eliminate duplicates Z: 10 2.925 1.598 0.673 0.508 0.889 0.667 CB 0.407 Z: 48 15.460 1.714 0.384 0.492 0.851 0.511 CB 1.126 48 residues pruned to eliminate duplicates Z: 8 3.468 1.364 0.793 0.663 0.857 0.714 CB 0.538 Z: 8 3.961 1.394 0.453 0.285 1.000 0.857 CB 0.941 8 residues pruned to eliminate duplicates Z: 36 14.322 1.789 0.584 0.485 0.857 0.514 CB 1.012 36 residues pruned to eliminate duplicates Z: 11 14.627 1.715 1.022 0.900 0.900 0.800 CA 1.059 11 residues pruned to eliminate duplicates Z: 9 10.395 1.832 0.309 0.590 1.000 0.875 CA 1.406 9 residues pruned to eliminate duplicates Z: 24 9.647 1.769 0.628 0.362 0.783 0.348 CB 1.036 24 residues pruned to eliminate duplicates Z: 38 13.647 1.802 0.519 0.338 0.865 0.514 CB 1.131 44 residues pruned to eliminate duplicates Z: 18 7.696 1.836 0.432 0.364 0.824 0.647 CB 0.998 18 residues pruned to eliminate duplicates Z: 7 2.276 1.399 0.063 0.343 0.833 0.500 CB 0.890 Z: 6 2.043 1.370 0.052 0.379 1.000 0.200 CB 0.721 Z: 22 10.694 1.793 0.395 0.394 0.857 0.524 CB 1.218 23 residues pruned to eliminate duplicates Z: 7 4.155 1.643 -0.387 0.814 1.000 1.000 N 1.282 6 residues pruned to eliminate duplicates Z: 12 3.532 1.446 0.312 0.319 0.636 0.364 CA 1.077 12 residues pruned to eliminate duplicates Z: 25 10.659 1.842 0.507 0.342 0.833 0.458 CB 1.117 25 residues pruned to eliminate duplicates Z: 6 5.835 1.514 0.254 0.827 1.000 0.800 CA 1.036 6 residues pruned to eliminate duplicates Z: 8 3.933 1.582 0.461 0.373 0.857 0.714 CB 0.859 8 residues pruned to eliminate duplicates Z: 15 12.573 1.786 0.511 0.500 0.929 0.571 CA 1.341 15 residues pruned to eliminate duplicates Z: 15 10.922 1.625 0.729 0.416 0.857 0.429 CB 1.323 15 residues pruned to eliminate duplicates Z: 15 6.552 1.761 0.440 0.293 0.714 0.429 CB 1.220 9 residues pruned to eliminate duplicates Z: 14 5.593 1.647 0.326 0.265 0.769 0.462 CB 1.207 38 residues pruned to eliminate duplicates Z: 11 4.904 1.651 0.427 0.148 0.800 0.400 CB 1.270 Z: 7 4.214 1.392 0.473 0.619 0.667 0.667 CA 1.125 Z: 27 11.523 1.735 0.315 0.487 0.846 0.615 CB 1.186 27 residues pruned to eliminate duplicates Z: 16 12.014 1.724 0.636 0.651 0.867 0.600 CB 1.103 10 residues pruned to eliminate duplicates Z: 10 6.512 1.758 0.546 0.326 0.778 0.444 CB 1.244 10 residues pruned to eliminate duplicates Z: 11 11.072 1.808 0.398 0.749 1.000 0.700 CA 1.109 11 residues pruned to eliminate duplicates Z: 16 7.393 1.559 0.649 0.364 0.867 0.667 CB 0.992 16 residues pruned to eliminate duplicates Z: 23 10.377 1.770 0.471 0.262 0.909 0.455 CB 1.227 23 residues pruned to eliminate duplicates Z: 6 4.965 1.446 0.494 0.804 1.000 0.600 CA 0.788 6 residues pruned to eliminate duplicates Z: 9 5.676 1.700 0.356 0.651 0.875 0.750 CB 0.864 9 residues pruned to eliminate duplicates Z: 16 8.526 1.607 0.311 0.482 0.933 0.733 CA 1.140 16 residues pruned to eliminate duplicates Z: 10 6.468 1.646 0.296 0.513 0.889 0.444 CB 1.122 10 residues pruned to eliminate duplicates Z: 18 5.347 1.565 0.388 0.431 0.824 0.471 CB 0.778 18 residues pruned to eliminate duplicates Z: 17 9.473 1.679 0.279 0.545 0.938 0.750 CB 1.126 17 residues pruned to eliminate duplicates Z: 7 5.203 1.380 1.120 0.522 0.833 0.667 CA 0.853 7 residues pruned to eliminate duplicates Z: 25 18.179 1.860 0.853 0.411 0.875 0.542 CB 1.351 32 residues pruned to eliminate duplicates Z: 9 15.319 1.803 0.643 0.905 1.000 0.625 CB 1.301 9 residues pruned to eliminate duplicates Z: 11 5.859 1.823 0.424 0.380 0.900 0.500 CB 0.902 11 residues pruned to eliminate duplicates Z: 26 14.659 1.810 0.447 0.594 0.880 0.560 CB 1.163 26 residues pruned to eliminate duplicates Z: 34 16.478 1.765 0.537 0.559 0.939 0.515 CB 1.063 33 residues pruned to eliminate duplicates Z: 28 17.779 1.753 0.641 0.600 0.926 0.704 CB 1.168 28 residues pruned to eliminate duplicates Z: 19 12.510 1.851 0.329 0.431 1.000 0.611 CB 1.288 30 residues pruned to eliminate duplicates Z: 9 5.320 1.451 0.280 0.655 1.000 0.750 CB 0.876 9 residues pruned to eliminate duplicates Z: 6 4.156 1.437 0.633 0.664 0.800 0.600 CB 0.851 Z: 16 9.047 1.673 0.634 0.442 0.867 0.733 CB 1.047 16 residues pruned to eliminate duplicates Z: 8 6.081 1.588 0.427 0.601 0.857 0.571 CA 1.075 8 residues pruned to eliminate duplicates Z: 17 14.192 1.893 0.753 0.472 0.938 0.500 CB 1.174 Z: 10 9.814 1.676 0.350 0.827 0.889 0.556 CB 1.226 10 residues pruned to eliminate duplicates Z: 24 11.822 1.770 0.181 0.643 0.913 0.696 CB 1.130 24 residues pruned to eliminate duplicates Z: 13 7.471 1.676 0.549 0.475 0.833 0.667 CB 1.022 13 residues pruned to eliminate duplicates Z: 11 13.765 1.732 0.911 0.878 0.900 0.800 CA 1.061 11 residues pruned to eliminate duplicates Z: 8 4.313 1.570 0.127 0.568 0.857 0.571 CB 1.007 7 residues pruned to eliminate duplicates Z: 6 2.979 1.321 0.488 0.299 0.800 0.400 CB 1.060 Z: 37 15.296 1.791 0.466 0.526 0.889 0.500 CB 1.064 37 residues pruned to eliminate duplicates Z: 14 10.379 1.798 0.714 0.466 0.846 0.615 CB 1.143 14 residues pruned to eliminate duplicates Z: 8 4.126 1.393 0.142 0.576 1.000 0.714 CB 0.910 8 residues pruned to eliminate duplicates Z: 26 15.715 1.803 0.469 0.594 0.920 0.720 CB 1.179 25 residues pruned to eliminate duplicates Z: 14 13.383 1.809 0.673 0.672 1.000 0.615 CB 1.046 14 residues pruned to eliminate duplicates Z: 8 3.789 1.467 -0.044 0.488 1.000 0.571 CB 1.033 6 residues pruned to eliminate duplicates Z: 6 5.818 1.390 0.554 0.862 0.800 0.800 CB 1.106 6 residues pruned to eliminate duplicates Z: 7 2.557 1.696 0.135 0.275 0.667 0.500 CB 1.049 7 residues pruned to eliminate duplicates Z: 21 18.074 1.826 0.768 0.409 0.950 0.550 CB 1.450 21 residues pruned to eliminate duplicates Z: 13 7.629 1.603 0.781 0.346 0.833 0.667 CB 1.094 13 residues pruned to eliminate duplicates Z: 30 11.275 1.747 0.481 0.447 0.828 0.552 CB 1.032 30 residues pruned to eliminate duplicates Z: 19 13.346 1.829 0.618 0.431 0.944 0.500 CB 1.208 19 residues pruned to eliminate duplicates Z: 9 3.582 1.507 0.061 0.447 0.875 0.625 CB 0.955 Z: 16 7.940 1.705 0.696 0.482 0.800 0.467 CB 0.902 16 residues pruned to eliminate duplicates 221 residues left after pruning, divided into chains as follows: A: 14 B: 54 C: 9 D: 17 E: 14 F: 92 G: 21 CC for partial structure against native data = 37.61 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.312, Connect. = 0.678 for dens.mod. cycle 1 = 0.300, Contrast = 0.370, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.441, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.449, Connect. = 0.744 for dens.mod. cycle 4 = 0.300, Contrast = 0.461, Connect. = 0.748 for dens.mod. cycle 5 = 0.300, Contrast = 0.468, Connect. = 0.750 for dens.mod. cycle 6 = 0.300, Contrast = 0.475, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.480, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.484, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.487, Connect. = 0.757 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1428 peaks > 0.5 sigma used to seed fragment search Space for about 280 unique residues taking solvent into account 305 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 12.128 1.701 0.844 0.811 1.000 0.700 CB 0.933 B: 11 13.690 1.786 0.521 0.913 1.000 0.900 CA 1.128 C: 11 15.956 1.775 0.782 0.844 1.000 0.700 CA 1.186 12 residues pruned to eliminate duplicates D: 23 11.430 1.813 0.523 0.384 0.909 0.591 CB 1.097 E: 9 18.226 1.990 0.767 0.915 1.000 1.000 CA 1.295 9 residues pruned to eliminate duplicates F: 72 29.255 1.986 0.601 0.463 0.901 0.535 CB 1.257 23 residues pruned to eliminate duplicates G: 12 14.624 1.724 0.833 0.764 0.909 0.727 CB 1.214 11 residues pruned to eliminate duplicates H: 26 17.644 1.930 0.616 0.410 0.920 0.560 CA 1.351 18 residues pruned to eliminate duplicates I: 9 9.418 1.827 0.577 0.572 1.000 0.625 CB 1.078 J: 33 15.594 1.887 0.558 0.563 0.750 0.594 CB 1.176 33 residues pruned to eliminate duplicates K: 26 12.879 1.914 0.539 0.374 0.840 0.600 CB 1.190 L: 10 13.105 1.896 0.698 0.805 0.778 0.667 CB 1.337 10 residues pruned to eliminate duplicates M: 26 21.901 1.970 0.547 0.650 0.920 0.720 CB 1.358 27 residues pruned to eliminate duplicates N: 29 12.456 1.891 0.353 0.357 0.857 0.571 CB 1.252 26 residues pruned to eliminate duplicates O: 9 4.406 1.502 0.087 0.483 0.875 0.500 N 1.109 P: 6 7.778 2.052 0.279 0.714 1.000 0.800 CA 1.092 6 residues pruned to eliminate duplicates Q: 13 6.823 1.558 0.691 0.296 0.750 0.250 CA 1.252 13 residues pruned to eliminate duplicates R: 17 18.569 1.999 0.832 0.482 1.000 0.562 CB 1.291 18 residues pruned to eliminate duplicates S: 51 26.910 1.993 0.558 0.530 0.900 0.620 CB 1.322 51 residues pruned to eliminate duplicates T: 22 15.247 1.854 0.378 0.607 0.905 0.667 CA 1.300 U: 12 8.701 1.615 0.582 0.804 0.909 0.727 CA 0.866 12 residues pruned to eliminate duplicates V: 23 14.835 1.898 0.466 0.429 0.864 0.545 CB 1.417 W: 36 17.888 1.924 0.485 0.391 0.914 0.571 CB 1.298 39 residues pruned to eliminate duplicates X: 22 12.361 1.885 0.457 0.340 0.857 0.429 CB 1.365 8 residues pruned to eliminate duplicates Y: 13 6.587 1.634 -0.011 0.526 0.917 0.500 CB 1.251 Z: 20 13.950 1.781 0.585 0.402 0.895 0.579 CA 1.406 16 residues pruned to eliminate duplicates Z: 20 20.884 1.975 0.672 0.520 0.947 0.737 CB 1.500 20 residues pruned to eliminate duplicates Z: 7 7.253 1.806 0.380 0.517 1.000 0.833 CA 1.168 7 residues pruned to eliminate duplicates Z: 23 16.576 2.097 0.617 0.374 0.864 0.545 CB 1.381 23 residues pruned to eliminate duplicates Z: 11 12.477 1.787 0.546 0.873 0.900 0.700 CA 1.156 11 residues pruned to eliminate duplicates Z: 58 23.325 1.956 0.538 0.422 0.860 0.544 CB 1.296 58 residues pruned to eliminate duplicates Z: 32 14.877 1.866 0.434 0.444 0.903 0.484 CB 1.172 38 residues pruned to eliminate duplicates Z: 24 17.122 2.086 0.529 0.465 0.870 0.522 CB 1.334 24 residues pruned to eliminate duplicates Z: 26 24.444 1.974 0.581 0.632 1.000 0.680 CB 1.384 26 residues pruned to eliminate duplicates Z: 11 18.600 1.860 0.940 0.925 0.900 0.700 CA 1.271 10 residues pruned to eliminate duplicates Z: 10 11.081 1.707 0.737 0.627 0.778 0.778 CA 1.421 10 residues pruned to eliminate duplicates Z: 12 12.857 1.723 0.582 0.748 0.909 0.636 CA 1.254 12 residues pruned to eliminate duplicates Z: 26 15.063 1.854 0.602 0.434 0.840 0.640 CB 1.293 26 residues pruned to eliminate duplicates Z: 29 15.047 1.885 0.654 0.416 0.821 0.607 CB 1.212 33 residues pruned to eliminate duplicates Z: 53 27.673 1.973 0.539 0.511 0.923 0.538 CB 1.354 53 residues pruned to eliminate duplicates Z: 26 23.566 1.947 0.569 0.653 0.960 0.600 CB 1.394 26 residues pruned to eliminate duplicates Z: 29 23.797 1.858 0.644 0.609 0.964 0.571 CB 1.376 29 residues pruned to eliminate duplicates Z: 9 13.711 1.764 1.100 0.702 0.875 0.875 CB 1.244 9 residues pruned to eliminate duplicates Z: 25 18.971 1.994 0.610 0.462 0.917 0.458 CB 1.368 25 residues pruned to eliminate duplicates Z: 9 6.250 1.571 0.265 0.416 0.875 0.500 C 1.386 Z: 12 15.175 2.076 0.731 0.437 0.909 0.545 CB 1.494 12 residues pruned to eliminate duplicates Z: 27 19.988 1.971 0.582 0.447 0.962 0.538 CA 1.381 27 residues pruned to eliminate duplicates Z: 13 7.783 1.900 0.291 0.503 0.750 0.500 CB 1.218 13 residues pruned to eliminate duplicates Z: 10 10.551 1.936 0.798 0.500 0.778 0.556 CA 1.299 10 residues pruned to eliminate duplicates Z: 10 15.593 1.907 0.638 0.895 1.000 0.889 CA 1.193 10 residues pruned to eliminate duplicates Z: 9 6.589 1.587 0.503 0.442 0.750 0.500 C 1.382 9 residues pruned to eliminate duplicates Z: 17 4.564 1.763 0.391 0.278 0.750 0.438 CB 0.797 17 residues pruned to eliminate duplicates Z: 47 25.473 2.000 0.677 0.406 0.935 0.522 CB 1.322 47 residues pruned to eliminate duplicates Z: 29 17.035 2.011 0.556 0.385 0.857 0.571 CB 1.355 29 residues pruned to eliminate duplicates 8 1.228 1.235 0.152 0.332 0.714 0.286 CB 0.549 ? Z: 6 6.558 1.612 0.561 0.676 1.000 0.600 CA 0.991 6 residues pruned to eliminate duplicates Z: 29 15.257 1.975 0.459 0.415 0.786 0.464 CB 1.392 29 residues pruned to eliminate duplicates Z: 19 15.808 1.906 0.718 0.432 1.000 0.611 CB 1.221 19 residues pruned to eliminate duplicates Z: 6 3.754 1.663 0.112 0.628 0.800 0.600 N 1.006 Z: 17 14.352 1.889 0.546 0.530 0.812 0.625 CB 1.469 17 residues pruned to eliminate duplicates Z: 28 19.539 1.877 0.565 0.579 0.926 0.593 CB 1.282 28 residues pruned to eliminate duplicates Z: 31 16.312 1.970 0.501 0.439 0.800 0.533 CB 1.341 31 residues pruned to eliminate duplicates Z: 27 21.488 1.922 0.489 0.625 0.962 0.692 CB 1.361 26 residues pruned to eliminate duplicates Z: 12 11.629 1.889 0.248 0.712 0.909 0.455 CA 1.350 13 residues pruned to eliminate duplicates Z: 56 26.610 1.956 0.492 0.501 0.909 0.545 CB 1.351 56 residues pruned to eliminate duplicates Z: 23 12.639 1.853 0.438 0.434 0.818 0.545 CA 1.323 23 residues pruned to eliminate duplicates Z: 14 7.800 1.809 0.219 0.497 0.846 0.538 CB 1.162 Z: 70 29.785 1.988 0.602 0.482 0.884 0.623 CB 1.297 70 residues pruned to eliminate duplicates Z: 11 5.142 1.615 0.663 0.280 0.700 0.400 CB 1.108 11 residues pruned to eliminate duplicates Z: 26 14.427 1.798 0.409 0.559 0.880 0.560 CA 1.223 26 residues pruned to eliminate duplicates Z: 14 11.244 1.760 0.551 0.526 0.846 0.615 CB 1.316 14 residues pruned to eliminate duplicates Z: 6 6.662 1.564 0.248 0.797 1.000 0.800 CA 1.176 Z: 13 20.591 2.044 0.867 0.776 0.917 0.667 CB 1.331 11 residues pruned to eliminate duplicates Z: 6 6.285 1.608 0.558 0.527 1.000 0.600 CA 1.092 6 residues pruned to eliminate duplicates Z: 12 14.997 1.689 0.886 0.802 1.000 0.727 CB 1.090 12 residues pruned to eliminate duplicates Z: 11 13.556 1.891 0.443 0.848 1.000 0.700 CA 1.166 11 residues pruned to eliminate duplicates Z: 12 12.909 1.890 0.356 0.695 0.909 0.545 CA 1.397 12 residues pruned to eliminate duplicates Z: 8 3.480 1.486 0.082 0.427 0.714 0.571 N 1.236 Z: 29 12.958 1.733 0.701 0.294 0.821 0.464 CB 1.274 29 residues pruned to eliminate duplicates Z: 28 16.281 2.006 0.613 0.347 0.852 0.407 CB 1.342 28 residues pruned to eliminate duplicates Z: 10 17.092 1.936 0.910 0.863 0.889 0.667 CA 1.272 10 residues pruned to eliminate duplicates Z: 35 17.568 1.842 0.461 0.452 0.882 0.500 CB 1.332 64 residues pruned to eliminate duplicates Z: 7 6.087 1.408 0.484 0.779 1.000 0.667 CB 0.930 7 residues pruned to eliminate duplicates Z: 18 7.946 1.746 0.353 0.321 0.824 0.412 CB 1.206 18 residues pruned to eliminate duplicates Z: 18 10.023 1.824 0.370 0.545 0.824 0.529 CB 1.131 18 residues pruned to eliminate duplicates Z: 26 14.767 1.817 0.471 0.559 0.840 0.600 CA 1.243 26 residues pruned to eliminate duplicates Z: 50 23.151 1.850 0.542 0.504 0.878 0.551 CB 1.315 50 residues pruned to eliminate duplicates Z: 10 4.478 1.682 0.470 0.203 0.667 0.556 CB 1.288 10 residues pruned to eliminate duplicates Z: 13 5.733 1.700 0.360 0.211 0.833 0.250 CB 1.209 13 residues pruned to eliminate duplicates Z: 7 4.874 1.601 0.352 0.651 0.833 0.667 CA 0.959 7 residues pruned to eliminate duplicates Z: 25 15.961 1.916 0.654 0.472 0.917 0.583 CB 1.154 25 residues pruned to eliminate duplicates Z: 17 11.166 1.893 0.526 0.349 0.875 0.438 CA 1.300 18 residues pruned to eliminate duplicates Z: 27 16.132 1.824 0.341 0.605 0.923 0.692 CA 1.268 27 residues pruned to eliminate duplicates Z: 10 5.536 1.627 0.396 0.503 0.778 0.556 CA 1.042 14 residues pruned to eliminate duplicates Z: 6 6.406 1.739 0.244 0.759 1.000 1.000 CA 1.051 6 residues pruned to eliminate duplicates Z: 6 3.588 1.691 0.884 0.431 0.600 0.600 CB 0.901 6 residues pruned to eliminate duplicates Z: 23 12.928 1.954 0.709 0.352 0.864 0.636 CB 1.122 23 residues pruned to eliminate duplicates Z: 8 3.719 1.495 0.320 0.720 1.000 0.571 CB 0.584 Z: 32 18.803 1.897 0.709 0.405 0.935 0.548 CB 1.231 Z: 8 12.250 1.946 0.405 0.801 1.000 0.857 CA 1.302 8 residues pruned to eliminate duplicates Z: 19 12.687 1.939 0.562 0.396 0.833 0.556 CB 1.323 19 residues pruned to eliminate duplicates Z: 26 16.042 1.952 0.542 0.402 0.960 0.680 CB 1.230 26 residues pruned to eliminate duplicates Z: 28 13.667 1.871 0.472 0.367 0.926 0.481 CB 1.191 28 residues pruned to eliminate duplicates Z: 31 12.909 1.844 0.548 0.379 0.833 0.567 CB 1.127 31 residues pruned to eliminate duplicates Z: 15 15.096 1.837 0.543 0.651 1.000 0.643 CB 1.236 15 residues pruned to eliminate duplicates Z: 27 20.062 1.906 0.426 0.624 0.962 0.654 CB 1.339 27 residues pruned to eliminate duplicates Z: 17 15.375 2.016 0.533 0.473 0.938 0.438 CA 1.363 17 residues pruned to eliminate duplicates Z: 20 10.336 1.792 0.328 0.489 0.842 0.579 CB 1.196 20 residues pruned to eliminate duplicates Z: 63 28.893 2.004 0.512 0.480 0.952 0.548 CB 1.299 63 residues pruned to eliminate duplicates Z: 12 8.322 1.862 0.696 0.292 0.818 0.636 CA 1.226 12 residues pruned to eliminate duplicates Z: 52 24.712 1.990 0.510 0.511 0.882 0.510 CB 1.290 52 residues pruned to eliminate duplicates Z: 9 3.498 1.562 0.116 0.486 0.625 0.625 C 1.151 Z: 14 9.849 1.720 0.240 0.568 1.000 0.692 CB 1.200 14 residues pruned to eliminate duplicates Z: 9 6.969 1.571 0.450 0.385 1.000 0.500 CA 1.222 9 residues pruned to eliminate duplicates Z: 20 10.686 1.860 0.357 0.331 0.895 0.368 CB 1.306 20 residues pruned to eliminate duplicates Z: 10 10.147 1.916 0.596 0.531 0.889 0.667 CB 1.207 10 residues pruned to eliminate duplicates Z: 44 19.362 1.822 0.703 0.442 0.860 0.512 CB 1.174 52 residues pruned to eliminate duplicates Z: 7 6.305 1.877 0.110 0.618 0.833 0.667 CB 1.326 8 residues pruned to eliminate duplicates Z: 36 19.054 1.980 0.574 0.394 0.914 0.400 CB 1.264 36 residues pruned to eliminate duplicates Z: 9 7.509 1.886 0.286 0.428 1.000 0.625 CA 1.180 9 residues pruned to eliminate duplicates Z: 10 8.979 1.848 0.203 0.887 0.889 0.667 CA 1.092 10 residues pruned to eliminate duplicates Z: 29 12.628 1.847 0.493 0.352 0.857 0.500 CA 1.185 29 residues pruned to eliminate duplicates Z: 15 3.151 1.306 0.314 0.107 0.714 0.286 N 1.132 9 residues pruned to eliminate duplicates Z: 13 20.791 1.844 0.809 0.763 1.000 0.750 CB 1.424 13 residues pruned to eliminate duplicates Z: 26 15.838 1.845 0.239 0.601 0.920 0.600 CA 1.367 26 residues pruned to eliminate duplicates Z: 20 12.732 1.837 0.619 0.402 0.895 0.474 CB 1.217 20 residues pruned to eliminate duplicates Z: 11 12.866 2.060 0.723 0.366 0.900 0.600 CB 1.472 11 residues pruned to eliminate duplicates Z: 12 9.130 1.734 0.261 0.617 1.000 0.909 CB 1.128 12 residues pruned to eliminate duplicates Z: 8 4.027 1.423 0.490 0.263 0.857 0.571 CA 1.098 Z: 7 3.559 1.349 0.392 0.441 0.833 0.500 CA 0.987 Z: 13 13.720 1.845 0.581 0.720 0.833 0.500 CA 1.335 13 residues pruned to eliminate duplicates Z: 11 5.755 1.742 0.270 0.245 0.800 0.300 CB 1.380 11 residues pruned to eliminate duplicates Z: 6 7.311 1.394 0.656 0.666 1.000 0.400 O 1.214 Z: 47 19.289 1.850 0.434 0.437 0.870 0.609 CB 1.316 70 residues pruned to eliminate duplicates Z: 23 15.466 1.847 0.475 0.404 0.909 0.318 CB 1.472 Z: 22 11.027 1.876 0.496 0.369 0.810 0.333 CB 1.220 22 residues pruned to eliminate duplicates Z: 21 16.144 1.863 0.444 0.632 0.900 0.600 CA 1.318 21 residues pruned to eliminate duplicates Z: 12 16.870 1.903 0.643 0.802 0.909 0.818 CA 1.374 12 residues pruned to eliminate duplicates Z: 6 3.657 1.277 0.319 0.709 0.800 0.600 N 1.004 6 residues pruned to eliminate duplicates Z: 14 18.133 1.945 0.802 0.739 1.000 0.538 CB 1.158 15 residues pruned to eliminate duplicates Z: 13 7.813 1.832 0.326 0.591 0.750 0.583 CB 1.135 13 residues pruned to eliminate duplicates Z: 9 9.490 1.811 0.372 0.706 1.000 0.750 CA 1.120 9 residues pruned to eliminate duplicates Z: 14 9.518 1.747 0.426 0.429 0.923 0.615 CB 1.236 14 residues pruned to eliminate duplicates Z: 11 5.771 1.794 0.513 0.305 0.600 0.300 CB 1.392 11 residues pruned to eliminate duplicates Z: 13 6.939 1.617 0.320 0.474 0.833 0.500 CB 1.156 13 residues pruned to eliminate duplicates Z: 6 4.692 1.877 0.589 0.417 0.600 0.400 CB 1.279 6 residues pruned to eliminate duplicates Z: 23 12.433 1.848 0.401 0.388 0.909 0.545 CA 1.269 23 residues pruned to eliminate duplicates Z: 32 18.839 1.915 0.483 0.586 0.903 0.613 CB 1.215 32 residues pruned to eliminate duplicates Z: 31 21.360 1.952 0.606 0.601 0.900 0.567 CB 1.255 31 residues pruned to eliminate duplicates Z: 24 15.317 1.817 0.676 0.401 0.870 0.565 CB 1.338 34 residues pruned to eliminate duplicates Z: 13 12.869 1.895 0.486 0.580 0.917 0.667 CB 1.332 13 residues pruned to eliminate duplicates 8 1.815 1.260 0.391 0.417 0.857 0.571 CB 0.498 ? Z: 15 10.100 1.804 0.852 0.353 0.857 0.429 CB 1.105 15 residues pruned to eliminate duplicates Z: 6 2.592 1.262 0.312 0.397 0.800 0.600 N 0.976 Z: 6 3.853 1.496 0.257 0.440 0.800 0.600 N 1.218 6 residues pruned to eliminate duplicates Z: 6 3.375 1.265 0.534 0.608 0.800 0.600 CB 0.878 Z: 25 9.093 1.667 0.321 0.405 0.750 0.583 CB 1.241 25 residues pruned to eliminate duplicates Z: 21 16.866 1.915 0.670 0.417 0.900 0.700 CB 1.428 22 residues pruned to eliminate duplicates Z: 27 14.957 1.872 0.328 0.555 0.846 0.500 CB 1.322 27 residues pruned to eliminate duplicates Z: 12 5.328 1.801 0.283 0.261 0.818 0.545 CB 1.117 12 residues pruned to eliminate duplicates Z: 15 15.727 1.853 0.806 0.670 0.857 0.643 CA 1.252 15 residues pruned to eliminate duplicates Z: 21 13.274 1.865 0.575 0.366 0.950 0.500 CB 1.229 21 residues pruned to eliminate duplicates Z: 8 2.521 1.540 0.205 0.558 0.714 0.571 CB 0.680 Z: 10 3.396 1.462 0.417 0.429 0.556 0.333 CB 1.058 10 residues pruned to eliminate duplicates Z: 7 3.331 1.331 0.117 0.468 1.000 0.500 N 0.944 Z: 26 8.849 1.680 0.309 0.391 0.840 0.480 CB 1.076 40 residues pruned to eliminate duplicates Z: 8 3.055 1.435 0.661 0.339 0.714 0.571 CA 0.809 8 residues pruned to eliminate duplicates Z: 10 11.369 1.761 0.565 0.483 1.000 0.778 CA 1.399 11 residues pruned to eliminate duplicates Z: 6 2.134 1.530 -0.074 0.422 0.800 0.600 CB 0.913 6 residues pruned to eliminate duplicates Z: 7 5.239 1.817 -0.042 0.388 1.000 0.333 CB 1.384 7 residues pruned to eliminate duplicates Z: 21 11.948 1.789 0.344 0.537 0.850 0.600 CB 1.260 21 residues pruned to eliminate duplicates Z: 25 13.709 1.933 0.424 0.379 0.917 0.458 CB 1.263 25 residues pruned to eliminate duplicates Z: 6 3.106 1.271 0.162 0.445 1.000 0.800 CA 0.995 Z: 7 4.318 1.193 0.963 0.535 1.000 0.500 N 0.727 Z: 17 15.422 2.004 0.523 0.445 0.938 0.688 CB 1.427 17 residues pruned to eliminate duplicates 6 1.301 1.114 0.473 0.367 0.800 0.600 CB 0.511 ? Z: 6 7.232 1.646 1.295 0.433 0.800 0.800 CB 1.146 Z: 27 12.298 1.706 0.380 0.487 0.846 0.692 CB 1.226 27 residues pruned to eliminate duplicates Z: 11 9.415 1.820 0.629 0.585 1.000 0.600 CB 0.926 Z: 16 7.895 1.715 0.467 0.411 0.800 0.467 CB 1.112 Z: 8 4.157 1.488 0.214 0.704 1.000 0.714 CB 0.722 Z: 7 6.293 1.623 1.139 0.693 0.833 0.500 CB 0.745 7 residues pruned to eliminate duplicates Z: 18 10.017 1.782 0.449 0.387 0.824 0.471 CA 1.288 18 residues pruned to eliminate duplicates Z: 27 16.759 1.751 0.515 0.603 0.923 0.654 CA 1.216 26 residues pruned to eliminate duplicates Z: 9 2.669 1.480 0.208 0.460 0.750 0.625 CB 0.733 Using tripeptides from previous cycle as seeds Z: 13 9.318 1.869 0.151 0.536 0.917 0.667 CB 1.317 9 residues pruned to eliminate duplicates Z: 8 5.569 1.594 0.553 0.350 0.857 0.429 CA 1.166 8 residues pruned to eliminate duplicates Z: 11 17.189 2.015 0.543 0.778 1.000 0.700 CA 1.368 12 residues pruned to eliminate duplicates Z: 6 3.234 1.566 0.469 0.333 0.800 0.400 CA 0.943 6 residues pruned to eliminate duplicates Z: 27 15.525 1.828 0.311 0.582 0.885 0.577 CA 1.327 27 residues pruned to eliminate duplicates Z: 21 15.839 1.880 0.564 0.624 0.850 0.650 CA 1.262 21 residues pruned to eliminate duplicates Z: 23 14.639 1.782 0.616 0.519 0.818 0.773 CB 1.300 21 residues pruned to eliminate duplicates Z: 6 3.268 1.560 0.113 0.447 0.800 0.600 CB 1.111 6 residues pruned to eliminate duplicates Z: 15 9.552 1.727 0.370 0.461 0.857 0.571 CB 1.310 15 residues pruned to eliminate duplicates Z: 28 15.614 1.756 0.377 0.562 0.963 0.593 CA 1.215 28 residues pruned to eliminate duplicates Z: 27 15.040 1.827 0.376 0.599 0.846 0.654 CA 1.262 27 residues pruned to eliminate duplicates Z: 13 11.827 1.878 0.405 0.600 0.917 0.833 CB 1.283 13 residues pruned to eliminate duplicates Z: 24 15.965 1.858 0.469 0.543 0.913 0.565 CA 1.281 24 residues pruned to eliminate duplicates Z: 29 15.245 1.758 0.380 0.544 0.893 0.714 CA 1.274 29 residues pruned to eliminate duplicates Z: 17 9.270 1.721 0.503 0.429 0.812 0.500 CA 1.186 17 residues pruned to eliminate duplicates Z: 11 4.401 1.430 0.663 0.225 0.800 0.200 CA 1.009 11 residues pruned to eliminate duplicates Z: 37 18.257 1.865 0.408 0.457 0.889 0.528 CA 1.362 37 residues pruned to eliminate duplicates Z: 28 15.297 1.798 0.362 0.553 0.926 0.556 CA 1.232 28 residues pruned to eliminate duplicates Z: 51 19.271 1.854 0.437 0.398 0.920 0.600 CB 1.239 51 residues pruned to eliminate duplicates Z: 47 16.702 1.790 0.435 0.386 0.848 0.478 CA 1.275 47 residues pruned to eliminate duplicates Z: 41 20.198 1.890 0.548 0.407 0.925 0.525 CB 1.301 41 residues pruned to eliminate duplicates Z: 43 16.421 1.770 0.445 0.419 0.881 0.452 CB 1.224 43 residues pruned to eliminate duplicates Z: 22 11.628 1.847 0.502 0.280 0.905 0.381 CB 1.296 22 residues pruned to eliminate duplicates Z: 12 7.968 1.754 0.518 0.339 0.909 0.364 CB 1.183 12 residues pruned to eliminate duplicates Z: 29 14.199 1.845 0.677 0.314 0.929 0.464 CB 1.147 29 residues pruned to eliminate duplicates Z: 30 14.429 1.942 0.422 0.363 0.897 0.621 CB 1.254 30 residues pruned to eliminate duplicates Z: 32 14.779 1.879 0.452 0.386 0.903 0.548 CB 1.216 32 residues pruned to eliminate duplicates Z: 13 8.693 1.886 0.422 0.324 0.917 0.500 CB 1.239 13 residues pruned to eliminate duplicates Z: 33 16.006 1.864 0.504 0.393 0.938 0.594 CB 1.204 33 residues pruned to eliminate duplicates Z: 22 11.452 1.818 0.631 0.313 0.857 0.429 CB 1.210 22 residues pruned to eliminate duplicates Z: 19 13.804 1.941 0.740 0.357 1.000 0.611 CB 1.124 19 residues pruned to eliminate duplicates Z: 21 11.896 1.922 0.509 0.303 0.850 0.450 CB 1.344 21 residues pruned to eliminate duplicates Z: 24 15.796 1.981 0.595 0.394 0.913 0.522 CB 1.277 24 residues pruned to eliminate duplicates Z: 30 16.185 1.923 0.555 0.388 0.897 0.517 CB 1.263 30 residues pruned to eliminate duplicates Z: 19 13.643 1.942 0.757 0.388 0.889 0.611 CB 1.194 19 residues pruned to eliminate duplicates Z: 19 15.200 1.946 0.714 0.410 0.944 0.611 CB 1.250 19 residues pruned to eliminate duplicates Z: 26 16.523 1.980 0.525 0.396 0.920 0.480 CB 1.328 26 residues pruned to eliminate duplicates Z: 30 14.440 1.933 0.458 0.380 0.862 0.552 CB 1.254 30 residues pruned to eliminate duplicates Z: 26 16.502 1.967 0.474 0.426 0.960 0.600 CB 1.281 26 residues pruned to eliminate duplicates Z: 30 11.757 1.829 0.424 0.334 0.931 0.483 CB 1.079 30 residues pruned to eliminate duplicates Z: 27 15.234 1.929 0.489 0.397 0.885 0.538 CB 1.311 27 residues pruned to eliminate duplicates Z: 29 12.455 1.815 0.465 0.340 0.821 0.500 CB 1.282 29 residues pruned to eliminate duplicates Z: 11 5.227 1.752 0.323 0.441 0.900 0.600 CB 0.843 11 residues pruned to eliminate duplicates Z: 9 8.075 1.862 0.435 0.464 1.000 0.625 CA 1.108 13 residues pruned to eliminate duplicates Z: 10 17.172 1.933 1.060 0.853 0.778 0.444 CA 1.366 10 residues pruned to eliminate duplicates Z: 14 17.677 1.915 1.115 0.701 0.846 0.538 CA 1.191 34 residues pruned to eliminate duplicates Z: 9 22.411 2.100 0.814 0.893 1.000 0.625 CA 1.494 9 residues pruned to eliminate duplicates Z: 14 14.695 1.921 0.777 0.685 0.846 0.538 CA 1.191 14 residues pruned to eliminate duplicates Z: 16 16.225 1.793 0.762 0.631 1.000 0.600 CA 1.172 16 residues pruned to eliminate duplicates Z: 13 11.777 1.842 0.673 0.665 0.750 0.417 CB 1.263 13 residues pruned to eliminate duplicates Z: 16 12.391 1.803 0.598 0.663 0.800 0.400 CA 1.193 16 residues pruned to eliminate duplicates Z: 26 16.998 1.915 0.459 0.424 0.960 0.440 CA 1.371 26 residues pruned to eliminate duplicates Z: 37 17.725 1.884 0.549 0.369 0.917 0.472 CB 1.271 37 residues pruned to eliminate duplicates Z: 15 17.417 2.102 0.709 0.447 0.929 0.429 CA 1.474 Z: 6 2.303 1.406 0.166 0.258 0.800 0.400 CB 1.036 6 residues pruned to eliminate duplicates Z: 24 8.926 1.748 0.432 0.263 0.870 0.435 CA 1.121 24 residues pruned to eliminate duplicates Z: 19 11.911 1.829 0.536 0.390 0.833 0.500 CA 1.348 19 residues pruned to eliminate duplicates Z: 18 13.575 1.945 0.555 0.346 0.941 0.471 CB 1.367 16 residues pruned to eliminate duplicates Z: 6 4.783 1.664 0.447 0.454 1.000 0.400 CA 0.931 6 residues pruned to eliminate duplicates Z: 16 10.119 2.004 0.452 0.364 0.733 0.400 CA 1.417 16 residues pruned to eliminate duplicates Z: 14 7.573 1.982 0.441 0.269 0.769 0.385 CB 1.243 14 residues pruned to eliminate duplicates Z: 8 4.535 1.857 0.501 0.192 0.857 0.571 CB 1.036 8 residues pruned to eliminate duplicates Z: 13 15.005 1.814 0.658 0.674 0.917 0.583 CA 1.338 13 residues pruned to eliminate duplicates Z: 33 15.833 1.837 0.628 0.421 0.812 0.531 CB 1.251 33 residues pruned to eliminate duplicates Z: 20 9.454 1.730 0.669 0.489 0.842 0.474 CB 0.902 20 residues pruned to eliminate duplicates Z: 16 16.067 1.831 0.591 0.659 1.000 0.667 CB 1.228 16 residues pruned to eliminate duplicates Z: 15 11.604 1.870 0.599 0.639 0.857 0.786 CB 1.062 14 residues pruned to eliminate duplicates Z: 11 12.190 1.740 0.635 0.894 0.900 0.800 CA 1.080 11 residues pruned to eliminate duplicates Z: 12 15.235 1.749 0.733 0.777 1.000 0.636 CA 1.187 12 residues pruned to eliminate duplicates Z: 16 14.120 1.831 0.659 0.617 0.933 0.733 CB 1.152 16 residues pruned to eliminate duplicates Z: 15 17.334 1.905 0.661 0.634 1.000 0.643 CB 1.291 15 residues pruned to eliminate duplicates Z: 15 19.386 1.945 0.774 0.633 1.000 0.714 CB 1.325 15 residues pruned to eliminate duplicates Z: 29 19.113 1.891 0.683 0.556 0.857 0.536 CB 1.254 29 residues pruned to eliminate duplicates Z: 27 19.226 1.953 0.496 0.623 0.885 0.654 CB 1.300 27 residues pruned to eliminate duplicates Z: 26 22.381 1.981 0.578 0.649 0.920 0.600 CB 1.354 26 residues pruned to eliminate duplicates Z: 50 26.464 1.993 0.649 0.522 0.857 0.510 CB 1.313 50 residues pruned to eliminate duplicates Z: 48 29.795 2.019 0.684 0.544 0.915 0.617 CB 1.339 48 residues pruned to eliminate duplicates Z: 27 19.177 1.941 0.480 0.613 0.885 0.615 CB 1.330 27 residues pruned to eliminate duplicates Z: 25 18.093 1.910 0.452 0.598 0.833 0.583 CB 1.456 25 residues pruned to eliminate duplicates Z: 26 22.641 1.977 0.633 0.638 0.880 0.640 CB 1.400 27 residues pruned to eliminate duplicates Z: 7 8.116 1.900 0.332 0.515 1.000 0.500 CA 1.289 7 residues pruned to eliminate duplicates Z: 28 18.023 1.885 0.447 0.561 0.926 0.556 CB 1.295 28 residues pruned to eliminate duplicates Z: 26 23.788 1.982 0.508 0.620 1.000 0.520 CB 1.422 26 residues pruned to eliminate duplicates Z: 28 17.730 1.912 0.417 0.551 0.926 0.556 CB 1.295 27 residues pruned to eliminate duplicates Z: 8 7.896 1.717 0.338 0.532 1.000 0.714 CB 1.259 8 residues pruned to eliminate duplicates Z: 32 19.686 1.951 0.493 0.560 0.903 0.581 CB 1.268 32 residues pruned to eliminate duplicates Z: 26 22.394 1.975 0.491 0.644 0.960 0.720 CB 1.384 27 residues pruned to eliminate duplicates Z: 9 7.666 1.522 0.537 0.565 1.000 0.500 CA 1.087 9 residues pruned to eliminate duplicates Z: 27 23.250 1.950 0.678 0.638 0.923 0.538 CB 1.326 26 residues pruned to eliminate duplicates Z: 7 7.959 1.612 0.485 0.748 1.000 0.500 CA 1.088 7 residues pruned to eliminate duplicates Z: 51 24.667 1.959 0.608 0.493 0.880 0.500 CB 1.267 51 residues pruned to eliminate duplicates Z: 27 19.969 1.958 0.493 0.630 0.923 0.692 CB 1.285 27 residues pruned to eliminate duplicates Z: 49 27.294 1.984 0.701 0.534 0.896 0.562 CB 1.260 49 residues pruned to eliminate duplicates Z: 27 26.422 1.934 0.617 0.674 1.000 0.654 CB 1.411 27 residues pruned to eliminate duplicates Z: 8 8.264 1.525 1.072 0.529 0.857 0.429 N 1.120 8 residues pruned to eliminate duplicates Z: 23 20.043 2.087 0.574 0.432 0.955 0.591 CB 1.463 23 residues pruned to eliminate duplicates Z: 29 18.675 2.035 0.531 0.422 0.857 0.571 CB 1.434 29 residues pruned to eliminate duplicates Z: 25 19.736 2.058 0.557 0.405 0.958 0.458 CB 1.449 25 residues pruned to eliminate duplicates Z: 32 17.852 2.034 0.640 0.321 0.839 0.387 CB 1.397 32 residues pruned to eliminate duplicates Z: 26 22.655 2.041 0.648 0.521 0.920 0.600 CA 1.435 26 residues pruned to eliminate duplicates Z: 43 25.559 2.090 0.667 0.399 0.905 0.548 CB 1.392 43 residues pruned to eliminate duplicates Z: 51 25.901 2.022 0.544 0.481 0.880 0.620 CB 1.359 51 residues pruned to eliminate duplicates Z: 51 27.049 1.984 0.640 0.506 0.900 0.520 CB 1.298 51 residues pruned to eliminate duplicates Z: 31 18.394 2.020 0.531 0.382 0.867 0.500 CB 1.421 31 residues pruned to eliminate duplicates Z: 17 13.217 1.920 0.469 0.548 0.875 0.438 CB 1.277 17 residues pruned to eliminate duplicates Z: 62 26.708 1.984 0.556 0.453 0.902 0.508 CB 1.290 62 residues pruned to eliminate duplicates Z: 47 21.820 2.003 0.494 0.434 0.870 0.565 CB 1.324 47 residues pruned to eliminate duplicates Z: 35 19.113 2.029 0.540 0.405 0.912 0.588 CB 1.272 35 residues pruned to eliminate duplicates Z: 36 13.150 1.819 0.509 0.308 0.857 0.543 CB 1.170 36 residues pruned to eliminate duplicates Z: 29 17.497 2.039 0.486 0.366 0.893 0.500 CB 1.411 29 residues pruned to eliminate duplicates Z: 41 18.864 1.913 0.470 0.413 0.925 0.650 CB 1.255 41 residues pruned to eliminate duplicates Z: 38 20.399 1.971 0.499 0.420 0.946 0.568 CB 1.305 38 residues pruned to eliminate duplicates Z: 21 8.300 1.785 0.584 0.160 0.850 0.350 CB 1.169 21 residues pruned to eliminate duplicates Z: 44 21.327 2.048 0.516 0.399 0.930 0.558 CB 1.253 44 residues pruned to eliminate duplicates Z: 25 12.433 1.855 0.597 0.358 0.833 0.583 CB 1.198 25 residues pruned to eliminate duplicates Z: 70 29.613 2.030 0.533 0.463 0.899 0.493 CB 1.324 70 residues pruned to eliminate duplicates Z: 26 14.941 1.961 0.595 0.408 0.920 0.640 CB 1.143 26 residues pruned to eliminate duplicates Z: 25 12.997 1.958 0.577 0.379 0.917 0.542 CB 1.066 25 residues pruned to eliminate duplicates Z: 19 10.548 1.978 0.396 0.323 0.944 0.500 CB 1.159 19 residues pruned to eliminate duplicates Z: 26 18.036 1.990 0.512 0.432 1.000 0.520 CB 1.286 26 residues pruned to eliminate duplicates Z: 43 21.939 2.036 0.526 0.394 0.905 0.429 CB 1.347 43 residues pruned to eliminate duplicates Z: 30 12.853 1.872 0.470 0.371 0.862 0.517 CB 1.155 30 residues pruned to eliminate duplicates Z: 22 9.147 1.938 0.384 0.231 0.857 0.429 CB 1.188 22 residues pruned to eliminate duplicates Z: 27 11.364 1.917 0.470 0.372 0.846 0.538 CB 1.072 27 residues pruned to eliminate duplicates Z: 15 8.431 2.000 0.326 0.363 0.857 0.714 CB 1.148 15 residues pruned to eliminate duplicates Z: 33 15.293 1.922 0.593 0.375 0.875 0.531 CB 1.154 33 residues pruned to eliminate duplicates Z: 76 24.618 1.933 0.471 0.443 0.893 0.453 CB 1.186 76 residues pruned to eliminate duplicates Z: 14 11.958 1.946 0.522 0.449 0.846 0.692 CA 1.394 14 residues pruned to eliminate duplicates Z: 16 10.918 1.912 0.488 0.416 0.867 0.600 CA 1.248 16 residues pruned to eliminate duplicates Z: 15 10.516 1.912 0.468 0.406 0.857 0.643 CA 1.289 15 residues pruned to eliminate duplicates Z: 14 11.807 1.913 0.480 0.469 0.846 0.769 CA 1.411 14 residues pruned to eliminate duplicates Z: 23 10.207 1.747 0.449 0.324 0.773 0.409 CA 1.350 23 residues pruned to eliminate duplicates Z: 26 17.999 1.953 0.602 0.467 0.920 0.640 CB 1.294 26 residues pruned to eliminate duplicates Z: 7 5.200 1.658 0.390 0.600 0.833 0.833 CA 1.005 7 residues pruned to eliminate duplicates Z: 15 15.449 2.006 0.672 0.515 0.929 0.786 CA 1.307 15 residues pruned to eliminate duplicates Z: 9 14.432 1.921 0.876 0.601 1.000 0.750 CB 1.286 9 residues pruned to eliminate duplicates Z: 6 11.885 1.916 0.896 0.669 1.000 0.800 CA 1.251 6 residues pruned to eliminate duplicates Z: 15 11.298 1.942 0.365 0.365 0.929 0.643 CA 1.417 15 residues pruned to eliminate duplicates Z: 15 12.971 1.952 0.566 0.400 0.929 0.643 CB 1.356 15 residues pruned to eliminate duplicates Z: 16 7.876 1.653 0.583 0.309 0.733 0.600 CB 1.310 16 residues pruned to eliminate duplicates Z: 7 6.358 1.760 0.235 0.519 0.833 0.667 CA 1.406 7 residues pruned to eliminate duplicates Z: 25 13.733 1.803 0.334 0.433 0.917 0.583 CB 1.363 25 residues pruned to eliminate duplicates Z: 15 7.752 1.561 0.519 0.375 0.857 0.357 CB 1.164 15 residues pruned to eliminate duplicates Z: 6 8.069 1.784 0.843 0.599 0.800 0.600 CB 1.249 6 residues pruned to eliminate duplicates Z: 8 7.100 1.733 0.888 0.477 0.571 0.571 N 1.470 8 residues pruned to eliminate duplicates Z: 7 8.237 1.773 0.734 0.474 0.833 0.667 CB 1.347 7 residues pruned to eliminate duplicates Z: 9 8.656 1.643 0.787 0.411 0.875 0.500 CB 1.307 9 residues pruned to eliminate duplicates 6 1.601 1.244 0.603 0.379 0.600 0.200 CB 0.680 ? Z: 16 6.969 1.599 0.559 0.275 0.800 0.267 CB 1.165 16 residues pruned to eliminate duplicates Z: 23 16.540 1.916 0.541 0.411 0.909 0.409 CA 1.442 23 residues pruned to eliminate duplicates Z: 39 19.315 1.866 0.523 0.446 0.868 0.579 CB 1.342 39 residues pruned to eliminate duplicates Z: 21 13.936 1.941 0.387 0.384 0.950 0.450 CA 1.379 21 residues pruned to eliminate duplicates Z: 23 16.622 1.893 0.638 0.423 0.864 0.409 CA 1.433 22 residues pruned to eliminate duplicates Z: 7 4.714 1.706 0.389 0.431 0.833 0.667 CA 1.046 7 residues pruned to eliminate duplicates Z: 23 16.433 1.895 0.568 0.410 0.955 0.500 CA 1.358 23 residues pruned to eliminate duplicates Z: 8 5.148 1.743 0.315 0.388 0.857 0.571 CA 1.115 8 residues pruned to eliminate duplicates Z: 24 16.854 1.875 0.525 0.411 0.957 0.435 CA 1.410 24 residues pruned to eliminate duplicates Z: 23 15.151 1.847 0.555 0.428 0.864 0.500 CA 1.404 22 residues pruned to eliminate duplicates 214 residues left after pruning, divided into chains as follows: A: 13 B: 55 C: 14 D: 17 E: 95 F: 20 CC for partial structure against native data = 37.71 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.326, Connect. = 0.677 for dens.mod. cycle 1 = 0.300, Contrast = 0.380, Connect. = 0.708 for dens.mod. cycle 2 = 0.300, Contrast = 0.448, Connect. = 0.741 for dens.mod. cycle 3 = 0.300, Contrast = 0.454, Connect. = 0.743 for dens.mod. cycle 4 = 0.300, Contrast = 0.462, Connect. = 0.747 for dens.mod. cycle 5 = 0.300, Contrast = 0.469, Connect. = 0.749 for dens.mod. cycle 6 = 0.300, Contrast = 0.474, Connect. = 0.751 for dens.mod. cycle 7 = 0.300, Contrast = 0.479, Connect. = 0.753 for dens.mod. cycle 8 = 0.300, Contrast = 0.482, Connect. = 0.754 for dens.mod. cycle 9 = 0.300, Contrast = 0.485, Connect. = 0.755 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1444 peaks > 0.5 sigma used to seed fragment search Space for about 280 unique residues taking solvent into account 301 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 16.369 1.869 0.793 0.901 0.889 0.778 CA 1.308 B: 10 14.682 1.983 0.711 0.901 1.000 1.000 CA 1.030 C: 13 7.719 1.723 0.810 0.383 0.833 0.500 CB 0.971 D: 10 12.243 1.897 0.281 0.825 0.889 0.667 CA 1.426 10 residues pruned to eliminate duplicates E: 10 15.666 1.816 0.716 0.917 1.000 0.667 CA 1.182 10 residues pruned to eliminate duplicates F: 28 15.760 2.042 0.592 0.342 0.815 0.519 CB 1.359 G: 17 9.309 1.746 0.486 0.393 0.875 0.562 CB 1.149 13 residues pruned to eliminate duplicates H: 22 13.649 1.865 0.291 0.572 0.905 0.619 CA 1.276 I: 10 14.884 1.959 0.551 0.872 1.000 0.778 CA 1.190 10 residues pruned to eliminate duplicates J: 10 18.318 1.894 0.748 0.891 1.000 0.778 CA 1.326 10 residues pruned to eliminate duplicates K: 14 6.319 1.736 0.155 0.313 0.846 0.462 CB 1.271 L: 21 12.523 1.806 0.391 0.469 0.850 0.500 CB 1.353 M: 6 3.965 1.790 -0.067 0.456 0.800 0.600 CA 1.388 6 residues pruned to eliminate duplicates N: 6 3.506 1.670 0.139 0.731 1.000 0.600 CB 0.670 6 residues pruned to eliminate duplicates O: 29 17.104 1.909 0.431 0.570 0.821 0.643 CB 1.347 21 residues pruned to eliminate duplicates P: 11 17.481 1.859 0.923 0.792 1.000 0.600 CB 1.197 10 residues pruned to eliminate duplicates Q: 12 14.674 1.724 0.753 0.873 0.909 0.909 CB 1.173 11 residues pruned to eliminate duplicates R: 23 15.592 2.076 0.569 0.406 0.909 0.455 CB 1.239 23 residues pruned to eliminate duplicates S: 17 15.174 1.914 0.567 0.494 1.000 0.812 CB 1.272 7 residues pruned to eliminate duplicates T: 7 3.160 1.662 0.456 0.373 0.667 0.333 N 0.916 U: 22 13.840 1.810 0.647 0.414 0.905 0.619 CB 1.225 22 residues pruned to eliminate duplicates V: 17 9.154 1.863 0.400 0.355 0.750 0.500 CB 1.369 9 residues pruned to eliminate duplicates W: 16 7.841 1.513 0.538 0.305 0.933 0.533 CA 1.157 X: 28 20.962 1.965 0.589 0.630 0.889 0.704 CB 1.287 30 residues pruned to eliminate duplicates Y: 11 6.937 1.727 0.072 0.544 0.800 0.500 N 1.419 Z: 25 19.127 1.955 0.658 0.420 0.958 0.625 CB 1.366 21 residues pruned to eliminate duplicates Z: 33 17.581 1.865 0.523 0.407 0.906 0.594 CA 1.331 10 residues pruned to eliminate duplicates Z: 27 19.346 1.931 0.415 0.647 0.885 0.577 CB 1.368 27 residues pruned to eliminate duplicates Z: 6 4.822 1.805 0.458 0.420 0.600 0.600 N 1.485 Z: 7 9.344 1.782 1.007 0.607 0.833 0.667 CA 1.156 6 residues pruned to eliminate duplicates Z: 28 15.745 1.896 0.481 0.425 0.926 0.519 CA 1.260 34 residues pruned to eliminate duplicates Z: 9 2.673 1.560 0.456 0.366 0.625 0.375 CB 0.769 9 residues pruned to eliminate duplicates Z: 10 7.198 1.837 0.338 0.570 0.778 0.667 CB 1.173 7 residues pruned to eliminate duplicates Z: 28 18.569 1.959 0.628 0.374 0.889 0.407 CB 1.443 28 residues pruned to eliminate duplicates Z: 22 20.177 2.072 0.756 0.447 0.952 0.619 CB 1.342 29 residues pruned to eliminate duplicates Z: 20 11.394 1.879 0.487 0.320 0.895 0.421 CA 1.274 19 residues pruned to eliminate duplicates Z: 17 13.448 1.872 0.600 0.448 0.875 0.438 CA 1.354 14 residues pruned to eliminate duplicates Z: 7 5.666 1.645 0.414 0.445 1.000 0.500 CA 1.052 7 residues pruned to eliminate duplicates Z: 43 23.405 2.009 0.748 0.410 0.857 0.571 CB 1.318 38 residues pruned to eliminate duplicates Z: 13 14.534 2.168 0.626 0.386 0.917 0.250 CB 1.465 13 residues pruned to eliminate duplicates Z: 10 17.267 1.974 0.777 0.910 1.000 0.889 CA 1.164 10 residues pruned to eliminate duplicates Z: 27 21.470 1.942 0.538 0.673 0.885 0.769 CB 1.358 27 residues pruned to eliminate duplicates Z: 29 16.256 1.871 0.462 0.433 0.893 0.536 CA 1.348 28 residues pruned to eliminate duplicates Z: 16 21.808 2.057 0.736 0.553 0.933 0.800 CB 1.605 16 residues pruned to eliminate duplicates Z: 28 18.792 1.883 0.648 0.428 0.963 0.630 CB 1.304 26 residues pruned to eliminate duplicates Z: 14 13.840 1.783 0.529 0.631 1.000 0.538 CA 1.245 13 residues pruned to eliminate duplicates Z: 25 14.781 1.816 0.375 0.582 0.875 0.667 CB 1.276 24 residues pruned to eliminate duplicates Z: 27 22.373 1.931 0.602 0.613 0.923 0.577 CB 1.381 27 residues pruned to eliminate duplicates Z: 7 5.957 1.488 0.579 0.594 0.833 0.667 CA 1.135 7 residues pruned to eliminate duplicates Z: 12 12.297 1.827 0.645 0.499 1.000 0.727 CA 1.236 7 residues pruned to eliminate duplicates Z: 11 16.770 1.814 1.029 0.885 0.800 0.700 CA 1.300 11 residues pruned to eliminate duplicates Z: 27 22.111 1.942 0.612 0.647 0.885 0.654 CB 1.366 27 residues pruned to eliminate duplicates Z: 23 18.118 1.902 0.627 0.455 0.909 0.364 CA 1.438 23 residues pruned to eliminate duplicates Z: 7 5.588 1.596 0.407 0.457 0.833 0.500 N 1.274 7 residues pruned to eliminate duplicates Z: 6 2.684 1.495 0.441 0.514 0.800 0.600 CB 0.687 Z: 27 18.926 1.928 0.376 0.603 0.962 0.615 CB 1.319 27 residues pruned to eliminate duplicates Z: 9 10.103 1.843 0.414 0.658 1.000 0.750 CB 1.183 9 residues pruned to eliminate duplicates Z: 11 19.288 1.818 1.089 0.874 0.900 0.700 CA 1.299 12 residues pruned to eliminate duplicates Z: 9 4.590 1.640 0.486 0.232 0.750 0.625 CB 1.212 Z: 23 17.415 2.053 0.577 0.408 0.909 0.500 CB 1.389 23 residues pruned to eliminate duplicates Z: 26 14.295 1.755 0.486 0.547 0.840 0.760 CA 1.247 26 residues pruned to eliminate duplicates Z: 36 17.714 1.844 0.467 0.449 0.886 0.543 CB 1.316 36 residues pruned to eliminate duplicates Z: 20 10.858 1.641 0.548 0.372 0.947 0.474 CA 1.188 20 residues pruned to eliminate duplicates Z: 25 13.485 1.769 0.358 0.402 0.958 0.542 CA 1.326 25 residues pruned to eliminate duplicates Z: 27 20.788 1.950 0.547 0.629 0.923 0.654 CB 1.296 27 residues pruned to eliminate duplicates Z: 20 17.106 1.928 0.591 0.607 0.895 0.737 CB 1.292 20 residues pruned to eliminate duplicates Z: 7 8.001 1.542 0.587 0.730 1.000 0.667 CB 1.085 6 residues pruned to eliminate duplicates Z: 10 3.295 1.465 0.046 0.298 0.889 0.333 CB 1.011 Z: 27 20.849 1.889 0.480 0.625 0.962 0.577 CB 1.353 27 residues pruned to eliminate duplicates Z: 6 2.900 1.476 0.970 0.326 0.600 0.400 CA 0.900 6 residues pruned to eliminate duplicates Z: 6 3.543 1.430 0.353 0.800 0.800 0.800 CB 0.787 6 residues pruned to eliminate duplicates Z: 25 11.880 1.781 0.649 0.276 0.750 0.375 CA 1.419 29 residues pruned to eliminate duplicates Z: 6 3.950 1.727 0.239 0.481 0.600 0.600 N 1.402 Z: 36 17.856 1.886 0.535 0.462 0.857 0.714 CB 1.264 36 residues pruned to eliminate duplicates Z: 7 4.174 1.477 0.569 0.618 1.000 0.667 CA 0.658 Z: 22 11.769 1.931 0.541 0.392 0.857 0.476 CB 1.129 22 residues pruned to eliminate duplicates Z: 24 15.660 1.915 0.660 0.406 0.957 0.652 CB 1.186 24 residues pruned to eliminate duplicates Z: 11 16.051 1.815 0.999 0.883 0.800 0.700 CA 1.265 11 residues pruned to eliminate duplicates Z: 34 18.896 1.826 0.629 0.431 0.909 0.576 CB 1.306 30 residues pruned to eliminate duplicates Z: 19 15.549 1.823 0.555 0.480 1.000 0.667 CA 1.319 19 residues pruned to eliminate duplicates Z: 16 9.977 1.720 0.339 0.543 0.933 0.600 CB 1.148 16 residues pruned to eliminate duplicates Z: 19 12.888 1.936 0.677 0.407 0.944 0.611 CB 1.092 19 residues pruned to eliminate duplicates Z: 17 10.872 1.812 0.316 0.496 0.812 0.625 CB 1.409 17 residues pruned to eliminate duplicates Z: 22 15.490 1.931 0.512 0.366 0.905 0.381 CB 1.477 22 residues pruned to eliminate duplicates Z: 22 12.395 1.724 0.419 0.490 0.952 0.571 CB 1.172 22 residues pruned to eliminate duplicates Z: 6 13.591 1.934 0.916 0.586 1.000 0.800 CB 1.510 6 residues pruned to eliminate duplicates Z: 20 14.441 1.817 0.671 0.459 0.947 0.789 CB 1.201 20 residues pruned to eliminate duplicates Z: 27 22.225 1.929 0.543 0.644 0.923 0.654 CB 1.387 27 residues pruned to eliminate duplicates Z: 62 26.757 1.960 0.487 0.485 0.918 0.574 CB 1.300 62 residues pruned to eliminate duplicates Z: 20 11.013 1.806 0.309 0.413 0.947 0.579 CA 1.237 20 residues pruned to eliminate duplicates Z: 26 19.069 1.939 0.435 0.605 0.920 0.600 CB 1.348 26 residues pruned to eliminate duplicates Z: 7 8.048 1.474 1.046 0.731 1.000 0.667 N 0.885 7 residues pruned to eliminate duplicates Z: 27 19.336 1.922 0.366 0.638 0.923 0.731 CB 1.375 27 residues pruned to eliminate duplicates Z: 28 18.995 1.893 0.555 0.572 0.926 0.630 CB 1.252 28 residues pruned to eliminate duplicates Z: 13 4.977 1.765 0.201 0.484 0.667 0.417 CB 1.033 13 residues pruned to eliminate duplicates Z: 8 3.541 1.525 0.088 0.277 0.857 0.429 O 1.210 8 residues pruned to eliminate duplicates Z: 26 12.412 1.830 0.275 0.537 0.840 0.560 CB 1.221 26 residues pruned to eliminate duplicates Z: 8 2.547 1.554 -0.136 0.484 0.857 0.571 C 0.850 8 residues pruned to eliminate duplicates Z: 21 14.401 1.928 0.658 0.483 0.950 0.550 CB 1.078 21 residues pruned to eliminate duplicates Z: 13 14.188 1.867 0.732 0.734 0.917 0.667 CA 1.120 16 residues pruned to eliminate duplicates Z: 8 2.960 1.712 0.303 0.336 0.714 0.571 CA 0.841 8 residues pruned to eliminate duplicates Z: 9 10.313 1.655 0.565 0.719 0.875 0.875 C 1.319 8 residues pruned to eliminate duplicates Z: 26 13.342 1.885 0.532 0.418 0.920 0.640 CB 1.093 26 residues pruned to eliminate duplicates Z: 6 5.769 1.815 -0.134 0.675 1.000 0.800 N 1.398 Z: 24 18.590 1.870 0.748 0.397 0.913 0.522 CA 1.449 24 residues pruned to eliminate duplicates Z: 14 8.900 1.705 0.332 0.465 0.923 0.538 CA 1.221 14 residues pruned to eliminate duplicates Z: 20 12.130 1.902 0.291 0.534 0.842 0.526 CB 1.302 20 residues pruned to eliminate duplicates Z: 26 13.663 1.786 0.316 0.549 0.880 0.560 CB 1.259 26 residues pruned to eliminate duplicates Z: 6 3.665 1.359 0.905 0.494 0.600 0.600 CB 1.062 Z: 11 13.362 1.782 0.695 0.853 0.900 0.500 CA 1.149 11 residues pruned to eliminate duplicates Z: 12 6.647 1.741 0.220 0.365 0.909 0.545 CB 1.200 12 residues pruned to eliminate duplicates Z: 19 12.248 1.793 0.478 0.435 1.000 0.500 CB 1.165 19 residues pruned to eliminate duplicates Z: 10 8.592 1.804 0.724 0.618 0.778 0.667 CB 1.059 10 residues pruned to eliminate duplicates Z: 12 5.456 1.798 0.140 0.446 0.818 0.545 CB 1.037 12 residues pruned to eliminate duplicates Z: 13 6.515 1.689 0.343 0.419 0.833 0.500 CB 1.083 13 residues pruned to eliminate duplicates Z: 28 19.894 1.923 0.557 0.596 0.889 0.667 CB 1.312 28 residues pruned to eliminate duplicates Z: 28 12.177 1.743 0.625 0.257 0.852 0.481 CB 1.282 28 residues pruned to eliminate duplicates Z: 14 6.715 1.786 0.410 0.320 0.769 0.385 CA 1.173 14 residues pruned to eliminate duplicates Z: 6 5.857 1.532 0.745 0.591 0.800 0.600 CA 1.123 6 residues pruned to eliminate duplicates Z: 7 5.092 1.655 0.500 0.481 0.667 0.500 CA 1.281 7 residues pruned to eliminate duplicates Z: 9 14.744 1.840 0.811 0.803 1.000 0.500 CB 1.201 9 residues pruned to eliminate duplicates Z: 16 6.575 1.803 0.363 0.365 0.733 0.400 CB 1.088 16 residues pruned to eliminate duplicates Z: 31 10.411 1.809 0.334 0.375 0.900 0.633 CB 1.001 31 residues pruned to eliminate duplicates Z: 33 14.954 1.829 0.470 0.386 0.906 0.406 CA 1.225 33 residues pruned to eliminate duplicates Z: 18 8.006 1.874 0.268 0.235 0.824 0.412 CA 1.350 18 residues pruned to eliminate duplicates Z: 18 6.340 1.654 0.494 0.260 0.765 0.294 CA 1.071 18 residues pruned to eliminate duplicates Z: 24 12.314 1.744 0.420 0.485 0.870 0.522 CB 1.211 24 residues pruned to eliminate duplicates Z: 6 12.321 1.744 0.883 0.752 1.000 0.800 CA 1.340 7 residues pruned to eliminate duplicates Z: 27 22.388 1.933 0.454 0.651 0.962 0.654 CB 1.412 27 residues pruned to eliminate duplicates 6 1.980 1.210 0.297 0.300 0.800 0.400 N 0.882 ? Z: 15 12.389 1.853 0.512 0.665 0.857 0.571 CB 1.183 11 residues pruned to eliminate duplicates Z: 15 5.973 1.412 0.244 0.578 0.929 0.643 CB 0.908 12 residues pruned to eliminate duplicates Z: 26 21.884 1.957 0.521 0.640 0.960 0.560 CB 1.344 26 residues pruned to eliminate duplicates Z: 14 16.758 1.807 0.693 0.759 0.923 0.769 CA 1.307 14 residues pruned to eliminate duplicates Z: 10 6.691 1.755 0.186 0.485 0.778 0.778 CA 1.398 10 residues pruned to eliminate duplicates Z: 27 15.178 1.909 0.282 0.599 0.846 0.500 CB 1.307 27 residues pruned to eliminate duplicates Z: 17 7.386 1.575 0.292 0.537 0.812 0.562 CB 1.077 17 residues pruned to eliminate duplicates Z: 7 3.310 1.335 0.342 0.305 0.833 0.500 O 1.124 Z: 6 2.291 1.523 -0.074 0.360 1.000 0.600 CA 0.844 6 residues pruned to eliminate duplicates Z: 6 3.240 1.571 0.277 0.416 0.800 0.200 CB 0.986 6 residues pruned to eliminate duplicates Z: 16 9.154 1.803 0.432 0.328 0.733 0.400 CB 1.507 16 residues pruned to eliminate duplicates Z: 7 2.643 1.383 0.348 0.375 0.833 0.333 N 0.794 Z: 26 14.652 1.951 0.383 0.403 0.920 0.640 CA 1.308 26 residues pruned to eliminate duplicates Z: 17 7.803 1.598 0.370 0.361 0.875 0.375 CB 1.183 12 residues pruned to eliminate duplicates Z: 11 2.878 1.497 0.197 0.188 0.800 0.300 N 0.922 Z: 14 13.680 1.704 0.502 0.748 0.923 0.615 CB 1.287 16 residues pruned to eliminate duplicates Z: 48 17.288 1.764 0.476 0.384 0.851 0.532 CA 1.288 47 residues pruned to eliminate duplicates Z: 16 14.149 1.862 0.404 0.537 1.000 0.533 CA 1.348 16 residues pruned to eliminate duplicates Z: 15 13.448 1.827 0.773 0.679 0.857 0.714 CB 1.098 11 residues pruned to eliminate duplicates Z: 7 3.069 1.598 0.571 0.237 0.833 0.500 CB 0.813 6 residues pruned to eliminate duplicates Z: 8 9.062 1.614 0.810 0.807 1.000 0.714 CB 0.897 Z: 29 11.786 1.715 0.416 0.449 0.893 0.500 CB 1.083 29 residues pruned to eliminate duplicates Z: 15 11.358 1.894 0.507 0.482 0.857 0.571 CB 1.264 15 residues pruned to eliminate duplicates Z: 10 4.546 1.616 0.146 0.437 0.667 0.333 CB 1.310 10 residues pruned to eliminate duplicates Z: 9 2.819 1.560 0.139 0.205 0.875 0.375 CB 0.910 9 residues pruned to eliminate duplicates Z: 17 7.693 1.576 0.206 0.508 0.875 0.438 CB 1.148 14 residues pruned to eliminate duplicates Z: 26 17.726 1.920 0.499 0.581 0.920 0.520 CB 1.239 26 residues pruned to eliminate duplicates Z: 13 6.715 1.828 0.085 0.446 0.917 0.250 CA 1.126 13 residues pruned to eliminate duplicates Z: 20 7.859 1.677 0.296 0.398 0.789 0.421 CB 1.170 21 residues pruned to eliminate duplicates Z: 8 6.041 1.712 0.494 0.327 0.857 0.429 CB 1.259 8 residues pruned to eliminate duplicates Z: 6 4.954 1.699 0.483 0.310 0.800 0.600 CB 1.357 6 residues pruned to eliminate duplicates Z: 8 3.761 1.581 0.552 0.330 1.000 0.714 CB 0.698 8 residues pruned to eliminate duplicates Z: 27 16.474 1.875 0.359 0.590 0.885 0.615 CB 1.315 27 residues pruned to eliminate duplicates Z: 13 5.616 1.595 0.636 0.196 0.750 0.250 CA 1.190 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds 6 1.853 1.465 0.517 0.431 1.000 0.600 CA 0.400 ? Z: 7 5.356 1.818 0.250 0.472 1.000 0.333 CB 0.990 7 residues pruned to eliminate duplicates Z: 23 13.919 1.829 0.373 0.576 0.864 0.818 CA 1.272 23 residues pruned to eliminate duplicates Z: 21 13.527 1.856 0.404 0.538 0.850 0.700 CB 1.315 21 residues pruned to eliminate duplicates Z: 51 20.322 1.853 0.352 0.467 0.900 0.520 CA 1.318 51 residues pruned to eliminate duplicates Z: 32 12.335 1.773 0.208 0.539 0.871 0.581 CB 1.143 32 residues pruned to eliminate duplicates Z: 16 8.212 1.760 0.299 0.491 0.733 0.600 CB 1.276 16 residues pruned to eliminate duplicates Z: 22 11.466 1.844 0.385 0.507 0.810 0.714 CB 1.202 22 residues pruned to eliminate duplicates Z: 17 12.148 1.879 0.401 0.541 0.875 0.688 CA 1.267 17 residues pruned to eliminate duplicates Z: 43 19.340 1.881 0.384 0.489 0.881 0.619 CB 1.316 43 residues pruned to eliminate duplicates Z: 16 11.027 1.905 0.412 0.504 0.867 0.533 CB 1.216 16 residues pruned to eliminate duplicates Z: 31 13.820 1.774 0.425 0.506 0.833 0.600 CB 1.191 31 residues pruned to eliminate duplicates Z: 46 17.729 1.863 0.365 0.432 0.889 0.600 CA 1.253 46 residues pruned to eliminate duplicates Z: 27 13.629 1.822 0.348 0.524 0.846 0.500 CB 1.256 27 residues pruned to eliminate duplicates Z: 30 13.949 1.763 0.400 0.493 0.897 0.586 CA 1.179 30 residues pruned to eliminate duplicates Z: 38 17.259 1.807 0.492 0.502 0.838 0.568 CA 1.253 38 residues pruned to eliminate duplicates Z: 26 14.399 1.838 0.374 0.531 0.920 0.520 CA 1.203 26 residues pruned to eliminate duplicates Z: 63 22.560 1.892 0.456 0.444 0.871 0.532 CB 1.265 63 residues pruned to eliminate duplicates Z: 39 15.409 1.872 0.436 0.430 0.842 0.579 CA 1.188 39 residues pruned to eliminate duplicates Z: 55 18.022 1.872 0.227 0.447 0.852 0.481 CA 1.323 55 residues pruned to eliminate duplicates Z: 24 14.328 1.957 0.487 0.373 0.913 0.522 CA 1.288 24 residues pruned to eliminate duplicates Z: 31 13.744 1.904 0.562 0.306 0.800 0.533 CA 1.308 31 residues pruned to eliminate duplicates Z: 26 15.942 1.884 0.514 0.357 0.960 0.520 CB 1.358 26 residues pruned to eliminate duplicates Z: 27 12.466 1.855 0.418 0.372 0.885 0.577 CB 1.204 27 residues pruned to eliminate duplicates Z: 20 13.564 1.923 0.524 0.335 0.895 0.474 CA 1.421 20 residues pruned to eliminate duplicates Z: 28 16.519 1.910 0.542 0.400 0.963 0.519 CA 1.245 28 residues pruned to eliminate duplicates Z: 18 15.350 1.955 0.543 0.402 1.000 0.529 CA 1.367 18 residues pruned to eliminate duplicates Z: 18 12.573 1.963 0.477 0.394 0.882 0.529 CA 1.333 18 residues pruned to eliminate duplicates Z: 31 18.585 1.890 0.641 0.394 0.933 0.533 CB 1.311 31 residues pruned to eliminate duplicates Z: 21 13.705 1.893 0.700 0.360 0.850 0.450 CB 1.302 21 residues pruned to eliminate duplicates Z: 20 13.904 1.872 0.640 0.384 0.947 0.526 CA 1.240 20 residues pruned to eliminate duplicates Z: 27 14.946 1.960 0.464 0.370 0.846 0.500 CA 1.388 27 residues pruned to eliminate duplicates Z: 28 18.291 1.978 0.602 0.443 0.889 0.556 CA 1.325 28 residues pruned to eliminate duplicates Z: 25 15.199 1.948 0.507 0.369 0.875 0.500 CB 1.391 25 residues pruned to eliminate duplicates Z: 26 16.500 1.816 0.640 0.429 0.880 0.560 CB 1.357 26 residues pruned to eliminate duplicates Z: 12 10.983 1.904 0.696 0.330 0.909 0.636 CB 1.359 12 residues pruned to eliminate duplicates Z: 27 16.912 1.890 0.642 0.447 0.923 0.615 CB 1.223 27 residues pruned to eliminate duplicates Z: 10 5.162 1.838 0.644 0.154 0.778 0.333 CA 1.119 10 residues pruned to eliminate duplicates Z: 28 16.547 1.915 0.568 0.372 0.889 0.556 CA 1.368 28 residues pruned to eliminate duplicates Z: 17 10.545 1.785 0.452 0.482 0.875 0.375 CA 1.183 19 residues pruned to eliminate duplicates Z: 6 3.869 1.317 1.300 0.255 1.000 0.600 CA 0.757 6 residues pruned to eliminate duplicates Z: 10 13.702 1.997 0.952 0.549 0.889 0.556 CA 1.257 12 residues pruned to eliminate duplicates Z: 6 3.985 1.446 0.798 0.372 0.800 0.600 C 0.983 5 residues pruned to eliminate duplicates Z: 7 2.939 1.427 0.486 0.214 0.833 0.500 CA 0.951 5 residues pruned to eliminate duplicates Z: 13 14.947 1.849 0.866 0.678 0.917 0.667 CA 1.158 13 residues pruned to eliminate duplicates Z: 16 12.708 1.848 0.687 0.641 0.800 0.467 CA 1.153 16 residues pruned to eliminate duplicates Z: 11 14.055 1.775 0.571 0.833 1.000 0.700 CA 1.195 11 residues pruned to eliminate duplicates Z: 13 14.551 2.015 0.561 0.644 0.917 0.667 CA 1.273 14 residues pruned to eliminate duplicates Z: 9 22.302 2.066 0.852 0.918 1.000 0.750 CA 1.453 10 residues pruned to eliminate duplicates Z: 9 17.929 2.078 0.512 0.880 1.000 0.500 CA 1.462 9 residues pruned to eliminate duplicates Z: 15 13.833 1.963 0.605 0.661 0.857 0.571 CA 1.179 15 residues pruned to eliminate duplicates Z: 16 13.077 1.847 0.664 0.638 0.867 0.533 CA 1.114 16 residues pruned to eliminate duplicates Z: 15 13.683 1.920 0.684 0.648 0.857 0.571 CA 1.150 15 residues pruned to eliminate duplicates Z: 12 14.294 1.871 0.749 0.729 0.909 0.455 CA 1.179 12 residues pruned to eliminate duplicates Z: 16 12.143 1.963 0.610 0.395 0.800 0.333 CA 1.386 16 residues pruned to eliminate duplicates Z: 18 11.690 1.975 0.315 0.436 0.882 0.353 CB 1.321 18 residues pruned to eliminate duplicates Z: 23 12.502 1.822 0.567 0.390 0.909 0.545 CA 1.154 23 residues pruned to eliminate duplicates Z: 17 11.823 1.965 0.468 0.431 0.812 0.562 CB 1.354 17 residues pruned to eliminate duplicates Z: 15 15.322 1.959 0.675 0.544 0.857 0.357 CB 1.394 15 residues pruned to eliminate duplicates Z: 21 11.281 1.864 0.583 0.320 0.850 0.400 CB 1.226 21 residues pruned to eliminate duplicates Z: 17 11.127 1.934 0.412 0.401 0.875 0.562 CB 1.292 17 residues pruned to eliminate duplicates Z: 17 12.753 1.945 0.463 0.337 0.938 0.500 CA 1.427 17 residues pruned to eliminate duplicates Z: 17 10.209 1.921 0.407 0.292 0.812 0.375 CB 1.467 17 residues pruned to eliminate duplicates Z: 36 14.252 1.810 0.528 0.346 0.800 0.486 CB 1.287 49 residues pruned to eliminate duplicates Z: 6 4.951 1.626 0.747 0.354 0.800 0.600 CA 1.140 6 residues pruned to eliminate duplicates Z: 16 13.492 2.039 0.577 0.420 0.867 0.467 CA 1.359 16 residues pruned to eliminate duplicates Z: 11 8.558 1.868 0.523 0.274 1.000 0.500 CA 1.228 11 residues pruned to eliminate duplicates Z: 17 9.013 1.780 0.485 0.383 0.812 0.562 CA 1.188 17 residues pruned to eliminate duplicates Z: 35 21.145 1.926 0.513 0.569 0.882 0.500 CB 1.319 35 residues pruned to eliminate duplicates Z: 58 27.151 1.964 0.553 0.473 0.895 0.456 CB 1.353 58 residues pruned to eliminate duplicates Z: 27 23.486 1.954 0.559 0.669 0.923 0.808 CB 1.400 27 residues pruned to eliminate duplicates Z: 6 4.560 1.462 0.489 0.387 1.000 0.800 CA 1.056 6 residues pruned to eliminate duplicates Z: 28 20.864 1.942 0.544 0.630 0.926 0.741 CB 1.281 28 residues pruned to eliminate duplicates Z: 27 21.125 1.947 0.528 0.635 0.885 0.577 CB 1.387 27 residues pruned to eliminate duplicates Z: 27 24.022 1.980 0.584 0.652 0.923 0.692 CB 1.413 27 residues pruned to eliminate duplicates Z: 7 4.789 1.726 0.103 0.407 0.833 0.500 CA 1.360 7 residues pruned to eliminate duplicates Z: 27 22.448 1.962 0.526 0.604 0.923 0.615 CB 1.444 27 residues pruned to eliminate duplicates Z: 27 21.447 1.956 0.440 0.591 0.962 0.615 CB 1.423 27 residues pruned to eliminate duplicates Z: 27 24.961 1.958 0.670 0.627 0.962 0.654 CB 1.381 27 residues pruned to eliminate duplicates Z: 30 18.566 1.908 0.488 0.541 0.897 0.586 CB 1.301 30 residues pruned to eliminate duplicates Z: 30 20.196 1.889 0.534 0.582 0.931 0.690 CB 1.286 27 residues pruned to eliminate duplicates Z: 6 4.366 1.449 0.623 0.464 1.000 0.800 CA 0.862 6 residues pruned to eliminate duplicates Z: 49 22.974 2.001 0.505 0.501 0.854 0.521 CB 1.288 49 residues pruned to eliminate duplicates Z: 27 23.142 1.961 0.543 0.630 0.962 0.692 CB 1.380 27 residues pruned to eliminate duplicates Z: 26 18.340 1.956 0.494 0.553 0.880 0.640 CB 1.354 26 residues pruned to eliminate duplicates Z: 28 18.205 1.908 0.360 0.613 0.926 0.704 CB 1.310 28 residues pruned to eliminate duplicates Z: 40 16.972 1.851 0.510 0.492 0.821 0.590 CB 1.195 40 residues pruned to eliminate duplicates Z: 27 21.411 1.962 0.462 0.638 0.923 0.731 CB 1.394 27 residues pruned to eliminate duplicates Z: 27 24.047 1.961 0.527 0.645 1.000 0.692 CB 1.376 27 residues pruned to eliminate duplicates Z: 27 21.105 1.962 0.494 0.623 0.923 0.654 CB 1.362 27 residues pruned to eliminate duplicates Z: 31 17.961 1.910 0.503 0.527 0.867 0.600 CB 1.283 31 residues pruned to eliminate duplicates Z: 22 18.516 2.095 0.739 0.402 0.905 0.476 CB 1.358 22 residues pruned to eliminate duplicates Z: 22 21.295 2.048 0.621 0.514 0.952 0.429 CB 1.450 22 residues pruned to eliminate duplicates Z: 56 26.524 1.933 0.650 0.480 0.891 0.473 CB 1.285 56 residues pruned to eliminate duplicates Z: 20 20.851 2.097 0.645 0.461 0.947 0.526 CB 1.523 20 residues pruned to eliminate duplicates Z: 49 27.980 1.984 0.635 0.532 0.938 0.625 CB 1.287 49 residues pruned to eliminate duplicates Z: 9 9.274 2.107 0.537 0.244 1.000 0.250 CB 1.361 9 residues pruned to eliminate duplicates Z: 50 27.377 2.021 0.590 0.537 0.898 0.612 CB 1.307 50 residues pruned to eliminate duplicates Z: 24 14.943 2.027 0.548 0.371 0.913 0.478 CB 1.249 24 residues pruned to eliminate duplicates Z: 16 9.978 2.026 0.427 0.351 0.867 0.467 CB 1.208 16 residues pruned to eliminate duplicates Z: 42 24.232 2.027 0.597 0.446 0.902 0.537 CB 1.369 42 residues pruned to eliminate duplicates Z: 24 15.555 2.047 0.482 0.415 0.870 0.478 CB 1.345 24 residues pruned to eliminate duplicates Z: 21 20.330 2.111 0.656 0.435 0.950 0.650 CB 1.464 21 residues pruned to eliminate duplicates Z: 24 19.411 2.097 0.621 0.462 0.870 0.478 CB 1.424 24 residues pruned to eliminate duplicates Z: 51 28.633 2.006 0.535 0.538 0.960 0.580 CB 1.319 51 residues pruned to eliminate duplicates Z: 50 29.733 2.008 0.580 0.557 0.939 0.633 CB 1.350 50 residues pruned to eliminate duplicates Z: 36 22.297 2.031 0.622 0.412 0.914 0.514 CB 1.373 36 residues pruned to eliminate duplicates Z: 32 17.669 1.960 0.620 0.385 0.774 0.516 CB 1.458 32 residues pruned to eliminate duplicates Z: 22 17.626 2.079 0.551 0.398 0.905 0.476 CB 1.468 22 residues pruned to eliminate duplicates Z: 23 17.199 2.090 0.673 0.401 0.909 0.409 CB 1.281 23 residues pruned to eliminate duplicates Z: 25 15.566 2.021 0.581 0.374 0.917 0.417 CB 1.242 25 residues pruned to eliminate duplicates Z: 23 15.713 2.096 0.589 0.361 0.864 0.545 CB 1.352 23 residues pruned to eliminate duplicates Z: 26 14.521 2.054 0.524 0.365 0.840 0.520 CB 1.276 26 residues pruned to eliminate duplicates Z: 31 18.074 1.933 0.535 0.439 0.933 0.600 CB 1.268 31 residues pruned to eliminate duplicates Z: 33 17.056 1.873 0.537 0.438 0.906 0.656 CB 1.233 33 residues pruned to eliminate duplicates Z: 64 28.006 1.935 0.577 0.447 0.905 0.540 CB 1.349 67 residues pruned to eliminate duplicates Z: 6 4.079 1.674 0.552 0.400 1.000 0.400 CA 0.780 6 residues pruned to eliminate duplicates Z: 35 15.309 1.778 0.686 0.341 0.882 0.559 CB 1.181 35 residues pruned to eliminate duplicates Z: 29 17.767 1.803 0.684 0.386 0.929 0.536 CB 1.344 29 residues pruned to eliminate duplicates Z: 13 9.963 1.850 0.543 0.305 0.917 0.583 CB 1.365 13 residues pruned to eliminate duplicates Z: 35 18.040 1.871 0.709 0.402 0.912 0.500 CB 1.177 35 residues pruned to eliminate duplicates Z: 38 15.794 1.880 0.435 0.398 0.892 0.568 CB 1.202 38 residues pruned to eliminate duplicates Z: 33 10.498 1.778 0.595 0.370 0.812 0.469 CB 0.926 33 residues pruned to eliminate duplicates Z: 18 10.864 1.909 0.454 0.348 0.941 0.471 CB 1.189 18 residues pruned to eliminate duplicates Z: 15 7.226 1.856 0.502 0.336 0.857 0.429 CB 0.967 15 residues pruned to eliminate duplicates Z: 29 17.161 1.918 0.665 0.417 0.929 0.536 CB 1.193 29 residues pruned to eliminate duplicates Z: 10 6.866 1.840 0.640 0.415 0.889 0.667 CB 0.933 10 residues pruned to eliminate duplicates Z: 26 15.829 1.876 0.585 0.387 0.960 0.600 CB 1.250 26 residues pruned to eliminate duplicates Z: 15 8.503 1.852 0.520 0.382 0.714 0.571 CB 1.281 15 residues pruned to eliminate duplicates Z: 25 16.322 1.768 0.805 0.366 0.875 0.542 CB 1.378 25 residues pruned to eliminate duplicates Z: 16 7.417 1.652 0.672 0.225 0.733 0.533 CA 1.304 16 residues pruned to eliminate duplicates Z: 22 11.922 1.886 0.433 0.363 0.857 0.571 CB 1.302 22 residues pruned to eliminate duplicates Z: 7 4.442 1.931 0.262 0.432 0.833 0.333 CB 0.958 7 residues pruned to eliminate duplicates Z: 15 10.565 1.869 0.605 0.378 0.786 0.429 CA 1.365 15 residues pruned to eliminate duplicates Z: 14 9.131 1.627 0.600 0.444 0.923 0.462 CB 1.116 14 residues pruned to eliminate duplicates Z: 13 13.920 1.788 0.954 0.435 1.000 0.667 CB 1.230 13 residues pruned to eliminate duplicates Z: 15 9.159 1.822 0.607 0.361 0.857 0.571 CA 1.133 15 residues pruned to eliminate duplicates Z: 18 9.170 1.702 0.663 0.329 0.882 0.529 CB 1.074 18 residues pruned to eliminate duplicates Z: 34 14.606 1.846 0.434 0.393 0.909 0.424 CB 1.183 34 residues pruned to eliminate duplicates Z: 17 8.294 1.644 0.530 0.302 0.812 0.625 CA 1.265 Z: 13 13.806 1.753 0.749 0.652 0.917 0.417 CB 1.231 13 residues pruned to eliminate duplicates Z: 14 12.590 1.918 0.760 0.683 0.846 0.462 CB 1.033 14 residues pruned to eliminate duplicates Z: 26 12.157 1.799 0.617 0.387 0.840 0.360 CB 1.121 26 residues pruned to eliminate duplicates Z: 15 12.852 1.877 0.777 0.654 0.786 0.500 CB 1.135 15 residues pruned to eliminate duplicates Z: 19 15.337 1.942 0.424 0.565 0.944 0.500 CB 1.299 36 residues pruned to eliminate duplicates Z: 14 12.228 1.922 0.686 0.672 0.846 0.692 CB 1.056 14 residues pruned to eliminate duplicates Z: 18 12.724 1.905 0.626 0.536 0.824 0.588 CB 1.167 18 residues pruned to eliminate duplicates Z: 19 15.918 1.911 0.667 0.568 0.889 0.722 CB 1.241 19 residues pruned to eliminate duplicates Z: 14 15.997 1.946 0.640 0.681 1.000 0.462 CB 1.177 14 residues pruned to eliminate duplicates Z: 14 15.937 1.907 0.769 0.734 0.846 0.769 CB 1.254 14 residues pruned to eliminate duplicates Z: 28 16.033 1.817 0.583 0.357 0.926 0.444 CA 1.351 28 residues pruned to eliminate duplicates Z: 25 15.121 1.868 0.608 0.365 0.917 0.417 CA 1.295 25 residues pruned to eliminate duplicates Z: 23 15.690 1.960 0.506 0.405 0.864 0.545 CA 1.451 23 residues pruned to eliminate duplicates Z: 24 16.282 1.933 0.587 0.400 0.870 0.435 CA 1.413 24 residues pruned to eliminate duplicates Z: 16 11.786 1.967 0.619 0.320 0.800 0.267 CA 1.457 16 residues pruned to eliminate duplicates Z: 14 15.161 1.966 0.715 0.384 0.923 0.385 CB 1.527 14 residues pruned to eliminate duplicates Z: 39 19.881 1.870 0.544 0.455 0.868 0.500 CB 1.347 39 residues pruned to eliminate duplicates Z: 18 14.707 1.960 0.629 0.431 0.824 0.588 CA 1.457 18 residues pruned to eliminate duplicates Z: 29 16.990 1.839 0.587 0.395 0.929 0.321 CA 1.323 29 residues pruned to eliminate duplicates Z: 23 17.285 1.905 0.555 0.432 0.955 0.455 CA 1.398 23 residues pruned to eliminate duplicates Z: 42 18.022 1.880 0.371 0.485 0.854 0.512 CA 1.299 42 residues pruned to eliminate duplicates Z: 51 21.293 1.831 0.524 0.493 0.820 0.600 CB 1.325 51 residues pruned to eliminate duplicates Z: 22 16.128 1.959 0.464 0.397 0.952 0.429 CA 1.436 22 residues pruned to eliminate duplicates Z: 19 14.215 1.858 0.604 0.416 0.889 0.556 CA 1.381 19 residues pruned to eliminate duplicates Z: 23 15.556 1.970 0.609 0.389 0.818 0.455 CA 1.438 23 residues pruned to eliminate duplicates Z: 11 12.738 1.813 0.785 0.482 0.800 0.600 CA 1.586 11 residues pruned to eliminate duplicates Z: 24 16.246 1.904 0.606 0.416 0.913 0.391 CA 1.324 24 residues pruned to eliminate duplicates Z: 39 21.314 1.857 0.593 0.453 0.868 0.500 CB 1.412 39 residues pruned to eliminate duplicates 224 residues left after pruning, divided into chains as follows: A: 14 B: 30 C: 49 D: 14 E: 92 F: 25 CC for partial structure against native data = 37.48 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.325, Connect. = 0.678 for dens.mod. cycle 1 = 0.300, Contrast = 0.378, Connect. = 0.710 for dens.mod. cycle 2 = 0.300, Contrast = 0.447, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.453, Connect. = 0.744 for dens.mod. cycle 4 = 0.300, Contrast = 0.462, Connect. = 0.747 for dens.mod. cycle 5 = 0.300, Contrast = 0.468, Connect. = 0.748 for dens.mod. cycle 6 = 0.300, Contrast = 0.475, Connect. = 0.751 for dens.mod. cycle 7 = 0.300, Contrast = 0.479, Connect. = 0.752 for dens.mod. cycle 8 = 0.300, Contrast = 0.483, Connect. = 0.753 for dens.mod. cycle 9 = 0.300, Contrast = 0.486, Connect. = 0.754 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1469 peaks > 0.5 sigma used to seed fragment search Space for about 280 unique residues taking solvent into account 306 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 15.519 1.865 0.905 0.801 0.800 0.700 CB 1.327 B: 24 10.802 1.758 0.521 0.337 0.826 0.435 CB 1.219 C: 10 14.879 1.910 0.578 0.774 0.889 0.778 CA 1.452 D: 9 16.868 2.055 0.339 0.897 1.000 0.875 CA 1.551 10 residues pruned to eliminate duplicates E: 10 17.367 1.980 0.691 0.908 1.000 0.889 CA 1.228 9 residues pruned to eliminate duplicates F: 11 10.476 1.758 0.568 0.833 0.900 0.900 CA 1.002 11 residues pruned to eliminate duplicates G: 23 18.591 2.093 0.561 0.451 0.909 0.500 CB 1.403 H: 11 18.722 1.868 0.721 0.868 1.000 0.700 CA 1.346 11 residues pruned to eliminate duplicates I: 14 11.478 1.824 0.351 0.597 0.923 0.615 CB 1.276 J: 8 15.424 2.078 0.509 0.819 1.000 0.714 CA 1.409 8 residues pruned to eliminate duplicates K: 7 6.427 1.886 0.970 0.408 0.667 0.333 CB 1.166 L: 9 18.336 2.088 0.712 0.902 0.875 0.875 CA 1.478 10 residues pruned to eliminate duplicates M: 27 22.643 1.909 0.574 0.603 0.923 0.577 CA 1.451 N: 14 7.556 1.734 0.552 0.340 0.692 0.538 C 1.340 O: 14 10.092 1.857 0.574 0.462 0.769 0.615 CB 1.293 10 residues pruned to eliminate duplicates P: 30 14.564 1.764 0.558 0.369 0.862 0.552 CB 1.314 15 residues pruned to eliminate duplicates Q: 27 18.884 1.931 0.456 0.570 0.885 0.538 CB 1.392 27 residues pruned to eliminate duplicates R: 7 4.838 1.746 -0.116 0.641 1.000 0.667 CA 1.121 S: 11 15.419 1.875 0.775 0.810 0.900 0.700 CA 1.242 11 residues pruned to eliminate duplicates T: 28 15.322 1.922 0.380 0.347 0.926 0.481 CB 1.418 7 residues pruned to eliminate duplicates U: 10 4.486 1.804 0.447 0.215 0.667 0.444 CB 1.202 10 residues pruned to eliminate duplicates V: 25 22.597 1.988 0.498 0.646 0.875 0.667 CB 1.544 26 residues pruned to eliminate duplicates W: 17 12.888 2.006 0.402 0.382 0.875 0.562 CB 1.484 16 residues pruned to eliminate duplicates X: 25 21.805 1.923 0.482 0.622 0.917 0.583 CB 1.518 25 residues pruned to eliminate duplicates Y: 19 10.570 1.875 0.334 0.364 0.833 0.444 CB 1.382 19 residues pruned to eliminate duplicates Z: 49 18.367 1.843 0.453 0.362 0.875 0.479 CA 1.313 54 residues pruned to eliminate duplicates Z: 10 6.039 1.689 0.240 0.494 0.889 0.444 CA 1.088 Z: 12 9.482 1.741 0.199 0.544 1.000 0.455 CA 1.311 10 residues pruned to eliminate duplicates Z: 27 19.849 1.924 0.497 0.572 0.923 0.654 CB 1.366 27 residues pruned to eliminate duplicates Z: 41 18.262 1.875 0.502 0.439 0.850 0.425 CB 1.284 28 residues pruned to eliminate duplicates Z: 8 17.959 2.102 0.562 0.879 1.000 0.714 CA 1.499 8 residues pruned to eliminate duplicates Z: 10 6.958 1.646 0.324 0.447 0.889 0.556 CB 1.265 Z: 21 16.880 2.049 0.657 0.453 0.900 0.550 CB 1.296 21 residues pruned to eliminate duplicates Z: 9 8.148 1.788 0.281 0.645 1.000 0.750 CB 1.098 13 residues pruned to eliminate duplicates Z: 24 8.911 1.786 0.215 0.281 0.826 0.478 CB 1.326 24 residues pruned to eliminate duplicates Z: 6 6.601 1.697 0.580 0.557 0.800 0.800 CB 1.303 Z: 18 11.650 1.950 0.252 0.333 1.000 0.529 CA 1.389 18 residues pruned to eliminate duplicates Z: 12 20.764 1.938 0.849 0.808 1.000 0.636 CA 1.336 12 residues pruned to eliminate duplicates Z: 34 15.485 1.846 0.445 0.361 0.909 0.424 CB 1.290 29 residues pruned to eliminate duplicates Z: 23 14.288 1.880 0.410 0.436 0.818 0.500 CA 1.501 20 residues pruned to eliminate duplicates Z: 26 13.108 1.742 0.523 0.359 0.840 0.440 CB 1.369 26 residues pruned to eliminate duplicates Z: 31 18.008 1.910 0.547 0.484 0.867 0.467 CB 1.305 44 residues pruned to eliminate duplicates Z: 11 20.456 1.941 0.748 0.818 1.000 0.600 CA 1.446 10 residues pruned to eliminate duplicates Z: 27 17.963 1.800 0.419 0.518 0.923 0.654 CB 1.468 23 residues pruned to eliminate duplicates Z: 9 5.177 1.749 0.327 0.214 0.875 0.250 CB 1.263 9 residues pruned to eliminate duplicates Z: 27 25.010 1.943 0.577 0.645 0.962 0.654 CB 1.454 30 residues pruned to eliminate duplicates Z: 29 16.318 1.982 0.438 0.396 0.893 0.607 CB 1.352 29 residues pruned to eliminate duplicates Z: 16 11.501 1.721 0.688 0.513 0.800 0.600 CB 1.262 16 residues pruned to eliminate duplicates Z: 10 14.596 1.839 0.664 0.746 1.000 0.556 CB 1.277 10 residues pruned to eliminate duplicates Z: 7 3.647 1.577 0.425 0.344 0.667 0.500 CA 1.177 Z: 6 5.560 1.699 0.439 0.503 0.800 0.800 N 1.268 Z: 26 12.521 1.779 0.498 0.430 0.840 0.640 CB 1.203 26 residues pruned to eliminate duplicates Z: 27 19.529 1.949 0.512 0.590 0.808 0.538 CB 1.477 27 residues pruned to eliminate duplicates Z: 28 21.290 1.922 0.599 0.622 0.852 0.593 CB 1.395 28 residues pruned to eliminate duplicates Z: 25 18.186 1.864 0.604 0.464 0.917 0.542 CB 1.404 30 residues pruned to eliminate duplicates Z: 12 4.479 1.408 -0.010 0.535 0.909 0.455 CA 1.029 8 residues pruned to eliminate duplicates Z: 15 14.490 1.767 0.826 0.591 0.857 0.643 CA 1.284 15 residues pruned to eliminate duplicates Z: 8 5.411 1.794 0.426 0.560 0.571 0.571 CB 1.320 8 residues pruned to eliminate duplicates Z: 27 22.501 1.924 0.611 0.614 0.923 0.577 CB 1.384 27 residues pruned to eliminate duplicates Z: 8 6.249 1.688 0.414 0.453 0.857 0.429 CA 1.212 8 residues pruned to eliminate duplicates Z: 6 5.184 1.483 0.205 0.841 1.000 0.800 CA 0.967 6 residues pruned to eliminate duplicates Z: 9 6.705 1.797 0.297 0.650 1.000 0.750 CB 0.884 9 residues pruned to eliminate duplicates Z: 8 2.754 1.551 0.554 0.313 0.857 0.714 CB 0.620 8 residues pruned to eliminate duplicates Z: 33 18.397 1.889 0.527 0.436 0.875 0.625 CA 1.376 44 residues pruned to eliminate duplicates Z: 18 13.149 1.952 0.480 0.423 0.824 0.588 CA 1.452 18 residues pruned to eliminate duplicates Z: 23 8.978 1.727 0.246 0.344 0.864 0.591 CB 1.219 23 residues pruned to eliminate duplicates Z: 8 4.129 1.492 0.323 0.302 0.857 0.429 CA 1.151 8 residues pruned to eliminate duplicates Z: 11 8.916 1.983 0.255 0.365 1.000 0.400 CB 1.310 Z: 26 11.707 1.752 0.551 0.371 0.760 0.440 CA 1.302 26 residues pruned to eliminate duplicates Z: 9 15.427 2.082 0.456 0.837 1.000 0.750 CA 1.345 10 residues pruned to eliminate duplicates Z: 14 12.733 1.849 0.440 0.683 0.923 0.846 CB 1.215 15 residues pruned to eliminate duplicates Z: 10 5.227 1.698 0.033 0.317 1.000 0.556 CB 1.215 10 residues pruned to eliminate duplicates Z: 22 14.009 1.965 0.449 0.345 0.905 0.429 CB 1.405 22 residues pruned to eliminate duplicates Z: 21 9.235 1.663 0.432 0.449 0.750 0.500 CB 1.219 24 residues pruned to eliminate duplicates Z: 24 10.983 1.884 0.330 0.366 0.783 0.565 CA 1.348 24 residues pruned to eliminate duplicates Z: 7 4.715 1.530 0.517 0.518 0.667 0.667 CA 1.222 7 residues pruned to eliminate duplicates Z: 14 10.916 2.097 0.586 0.384 0.769 0.538 CA 1.339 20 residues pruned to eliminate duplicates Z: 16 12.707 1.975 0.374 0.419 0.867 0.667 CB 1.518 16 residues pruned to eliminate duplicates Z: 6 3.455 1.542 0.048 0.781 1.000 0.800 CB 0.746 6 residues pruned to eliminate duplicates Z: 32 19.378 1.937 0.372 0.587 0.903 0.613 CB 1.333 32 residues pruned to eliminate duplicates Z: 11 10.900 1.629 0.401 0.813 1.000 0.400 CA 1.150 Z: 12 13.054 1.665 1.011 0.484 1.000 0.636 CA 1.195 12 residues pruned to eliminate duplicates Z: 13 10.694 1.758 0.548 0.669 0.833 0.667 CB 1.164 13 residues pruned to eliminate duplicates Z: 6 3.881 1.382 0.353 0.493 0.800 0.800 CA 1.168 6 residues pruned to eliminate duplicates Z: 8 8.605 1.928 0.491 0.560 0.857 0.714 CA 1.246 8 residues pruned to eliminate duplicates Z: 15 8.353 1.776 0.272 0.325 0.929 0.500 CB 1.291 15 residues pruned to eliminate duplicates Z: 6 4.253 1.708 -0.111 0.704 1.000 0.800 CB 1.040 Z: 8 5.769 1.646 0.425 0.288 0.857 0.286 N 1.377 Z: 15 10.282 1.850 0.407 0.454 0.857 0.429 CA 1.291 15 residues pruned to eliminate duplicates Z: 17 11.320 1.728 0.558 0.534 0.938 0.375 CB 1.084 14 residues pruned to eliminate duplicates Z: 7 5.183 1.643 0.170 0.635 1.000 0.667 CB 0.969 Z: 13 8.130 1.549 0.658 0.488 0.833 0.417 CA 1.109 13 residues pruned to eliminate duplicates Z: 26 23.636 1.949 0.547 0.640 0.920 0.720 CB 1.494 26 residues pruned to eliminate duplicates Z: 11 8.673 1.954 0.417 0.487 0.800 0.400 CB 1.255 11 residues pruned to eliminate duplicates Z: 27 22.175 1.933 0.444 0.654 0.962 0.692 CB 1.404 27 residues pruned to eliminate duplicates Z: 6 3.170 1.440 0.261 0.459 0.800 0.600 CB 1.017 Z: 10 19.470 1.958 0.780 0.917 1.000 0.778 CB 1.314 10 residues pruned to eliminate duplicates Z: 9 6.560 1.580 0.420 0.422 1.000 0.625 CA 1.121 9 residues pruned to eliminate duplicates Z: 7 4.378 1.525 0.162 0.658 1.000 0.667 CB 0.872 Z: 6 2.789 1.519 0.762 0.184 0.600 0.600 O 1.137 6 residues pruned to eliminate duplicates Z: 19 8.315 1.675 0.427 0.397 0.778 0.500 CB 1.175 19 residues pruned to eliminate duplicates Z: 7 2.895 1.437 0.139 0.347 0.833 0.500 CB 1.023 Z: 6 5.083 1.617 0.102 0.601 1.000 0.800 CB 1.159 Z: 11 3.681 1.403 0.600 0.150 0.700 0.300 CB 1.139 11 residues pruned to eliminate duplicates Z: 28 9.811 1.736 0.238 0.426 0.852 0.556 CB 1.115 28 residues pruned to eliminate duplicates Z: 20 14.145 1.995 0.527 0.395 0.947 0.421 CB 1.256 20 residues pruned to eliminate duplicates Z: 6 3.090 1.305 0.341 0.535 0.800 0.800 CB 0.954 Z: 10 10.997 1.683 0.744 0.649 0.889 0.667 CA 1.222 10 residues pruned to eliminate duplicates Z: 12 15.178 1.743 0.801 0.683 0.909 0.727 CA 1.356 12 residues pruned to eliminate duplicates Z: 7 6.328 1.751 0.398 0.474 0.833 0.333 N 1.300 7 residues pruned to eliminate duplicates Z: 9 15.133 1.942 0.683 0.768 1.000 0.750 CA 1.290 9 residues pruned to eliminate duplicates Z: 12 7.997 1.704 0.443 0.674 0.818 0.727 CA 1.021 Z: 13 4.633 1.447 0.588 0.320 0.667 0.417 CA 1.066 13 residues pruned to eliminate duplicates Z: 20 10.015 1.800 0.370 0.417 0.737 0.316 CA 1.378 17 residues pruned to eliminate duplicates Z: 7 7.373 1.816 0.263 0.794 0.833 0.667 CA 1.217 7 residues pruned to eliminate duplicates Z: 45 18.970 1.863 0.476 0.408 0.864 0.545 CB 1.326 45 residues pruned to eliminate duplicates Z: 9 2.655 1.379 0.078 0.292 0.750 0.500 O 1.063 Z: 14 7.336 1.659 0.460 0.410 0.846 0.462 CB 1.091 14 residues pruned to eliminate duplicates Z: 9 4.289 1.574 0.518 0.355 0.750 0.375 CA 0.990 17 residues pruned to eliminate duplicates Z: 28 22.725 1.939 0.570 0.636 0.926 0.630 CB 1.366 28 residues pruned to eliminate duplicates Z: 9 7.676 1.763 0.602 0.283 0.875 0.625 CA 1.402 9 residues pruned to eliminate duplicates 8 1.577 1.632 0.059 0.206 0.714 0.429 CB 0.683 ? Z: 21 14.103 1.853 0.419 0.327 1.000 0.400 CB 1.451 21 residues pruned to eliminate duplicates Z: 15 12.835 2.089 0.394 0.440 0.857 0.500 CA 1.461 15 residues pruned to eliminate duplicates Z: 9 5.447 1.873 -0.143 0.631 0.875 0.375 CB 1.212 9 residues pruned to eliminate duplicates Z: 11 9.738 1.799 0.235 0.797 1.000 0.500 CA 1.068 12 residues pruned to eliminate duplicates Z: 18 8.164 1.764 0.319 0.354 0.824 0.588 CB 1.210 18 residues pruned to eliminate duplicates Z: 6 5.526 1.736 0.215 0.359 1.000 0.600 CB 1.364 6 residues pruned to eliminate duplicates Z: 7 3.083 1.519 0.214 0.396 0.833 0.333 CB 0.914 7 residues pruned to eliminate duplicates Z: 11 8.958 1.763 0.161 0.631 0.900 0.500 CB 1.360 11 residues pruned to eliminate duplicates Z: 9 17.647 2.083 0.671 0.911 0.875 0.875 CA 1.452 10 residues pruned to eliminate duplicates 7 1.260 1.215 0.177 0.494 0.667 0.500 CB 0.543 ? Z: 12 10.191 1.791 0.446 0.574 0.909 0.636 CB 1.215 12 residues pruned to eliminate duplicates Z: 11 7.894 1.706 0.360 0.507 0.900 0.800 CB 1.188 11 residues pruned to eliminate duplicates Z: 12 6.300 1.716 0.449 0.278 0.727 0.545 CB 1.350 20 residues pruned to eliminate duplicates Z: 8 9.628 1.807 0.335 0.762 0.857 0.714 CB 1.394 8 residues pruned to eliminate duplicates Z: 11 6.086 1.609 0.363 0.412 0.800 0.600 CA 1.203 11 residues pruned to eliminate duplicates Z: 18 10.718 1.700 0.470 0.499 0.824 0.471 CB 1.264 18 residues pruned to eliminate duplicates Z: 12 8.470 1.683 0.378 0.638 0.909 0.455 CA 1.064 12 residues pruned to eliminate duplicates Z: 8 5.893 1.686 0.315 0.444 0.857 0.714 CA 1.242 Z: 27 17.738 1.918 0.328 0.603 0.923 0.538 CB 1.341 27 residues pruned to eliminate duplicates Z: 27 18.059 1.929 0.424 0.565 0.885 0.538 CB 1.369 27 residues pruned to eliminate duplicates Z: 9 5.082 1.663 0.523 0.202 0.750 0.250 CA 1.347 9 residues pruned to eliminate duplicates Z: 37 12.234 1.663 0.358 0.491 0.833 0.583 CB 1.093 37 residues pruned to eliminate duplicates Z: 27 18.599 1.895 0.517 0.593 0.885 0.654 CB 1.313 27 residues pruned to eliminate duplicates Z: 17 8.303 1.744 0.582 0.367 0.938 0.500 CB 0.926 17 residues pruned to eliminate duplicates Z: 7 3.835 1.554 0.261 0.611 0.833 0.667 CB 0.863 7 residues pruned to eliminate duplicates Z: 26 21.263 1.969 0.443 0.626 0.880 0.560 CB 1.510 26 residues pruned to eliminate duplicates Z: 16 12.627 1.844 0.590 0.447 0.800 0.467 CB 1.468 16 residues pruned to eliminate duplicates Z: 36 20.845 1.894 0.523 0.578 0.914 0.571 CB 1.238 36 residues pruned to eliminate duplicates Z: 6 5.442 1.356 1.050 0.810 0.800 0.600 CB 0.835 Z: 7 4.349 1.378 0.119 0.686 1.000 0.667 CA 0.971 7 residues pruned to eliminate duplicates Z: 11 16.823 1.993 0.519 0.766 1.000 0.700 CB 1.389 11 residues pruned to eliminate duplicates Z: 14 7.604 1.505 0.489 0.487 0.846 0.615 CB 1.127 14 residues pruned to eliminate duplicates Z: 12 9.882 1.643 0.597 0.528 0.909 0.545 CB 1.215 12 residues pruned to eliminate duplicates Z: 24 20.699 2.046 0.598 0.466 1.000 0.522 CB 1.367 24 residues pruned to eliminate duplicates Z: 8 2.161 1.438 0.545 0.140 0.571 0.143 O 1.006 8 residues pruned to eliminate duplicates Z: 6 2.662 1.010 0.669 0.539 1.000 0.600 C 0.680 Z: 10 3.697 1.378 0.166 0.447 0.778 0.444 CB 1.041 Z: 8 3.703 1.477 0.486 0.418 0.857 0.857 CB 0.810 Using tripeptides from previous cycle as seeds Z: 6 3.548 1.667 0.455 0.445 0.600 0.400 CA 1.154 6 residues pruned to eliminate duplicates Z: 15 8.347 1.715 0.129 0.463 0.929 0.357 CB 1.288 15 residues pruned to eliminate duplicates Z: 13 9.471 1.761 0.256 0.506 0.917 0.583 CB 1.342 12 residues pruned to eliminate duplicates Z: 6 5.428 1.731 0.487 0.503 0.800 0.400 CB 1.175 6 residues pruned to eliminate duplicates Z: 14 15.019 1.857 0.477 0.679 1.000 0.692 CB 1.288 14 residues pruned to eliminate duplicates Z: 46 19.878 1.823 0.465 0.435 0.889 0.489 CA 1.335 46 residues pruned to eliminate duplicates Z: 43 19.824 1.888 0.390 0.491 0.857 0.524 CA 1.372 43 residues pruned to eliminate duplicates Z: 45 15.600 1.810 0.356 0.498 0.795 0.545 CA 1.207 47 residues pruned to eliminate duplicates Z: 6 2.847 1.653 0.094 0.300 0.800 0.600 CA 1.101 6 residues pruned to eliminate duplicates Z: 14 8.104 1.837 0.208 0.524 0.846 0.538 CB 1.169 14 residues pruned to eliminate duplicates Z: 16 11.938 1.930 0.520 0.546 0.800 0.667 CA 1.256 16 residues pruned to eliminate duplicates Z: 25 12.127 1.779 0.403 0.486 0.875 0.542 CB 1.150 25 residues pruned to eliminate duplicates Z: 45 17.613 1.845 0.412 0.451 0.864 0.523 CB 1.242 45 residues pruned to eliminate duplicates Z: 27 11.571 1.745 0.257 0.545 0.885 0.577 CB 1.119 27 residues pruned to eliminate duplicates Z: 11 6.764 1.698 0.408 0.309 0.800 0.400 CB 1.382 11 residues pruned to eliminate duplicates Z: 23 13.263 1.840 0.427 0.538 0.818 0.591 CB 1.268 23 residues pruned to eliminate duplicates Z: 8 3.937 1.651 0.110 0.324 0.857 0.429 CB 1.151 8 residues pruned to eliminate duplicates Z: 43 21.120 1.866 0.417 0.481 0.905 0.619 CB 1.388 43 residues pruned to eliminate duplicates Z: 32 12.806 1.672 0.337 0.527 0.935 0.516 CA 1.072 32 residues pruned to eliminate duplicates Z: 38 18.855 1.831 0.502 0.464 0.838 0.622 CB 1.395 38 residues pruned to eliminate duplicates Z: 37 19.409 1.837 0.578 0.419 0.889 0.472 CB 1.365 37 residues pruned to eliminate duplicates Z: 24 14.211 1.858 0.397 0.385 0.957 0.522 CA 1.348 24 residues pruned to eliminate duplicates Z: 43 23.585 1.867 0.624 0.481 0.929 0.524 CA 1.317 43 residues pruned to eliminate duplicates Z: 44 20.077 1.855 0.586 0.436 0.814 0.442 CA 1.365 44 residues pruned to eliminate duplicates Z: 17 10.858 1.848 0.504 0.340 0.875 0.250 CA 1.329 17 residues pruned to eliminate duplicates Z: 23 15.628 1.829 0.590 0.449 0.864 0.409 CA 1.398 23 residues pruned to eliminate duplicates Z: 20 12.303 1.883 0.439 0.391 0.895 0.579 CA 1.306 20 residues pruned to eliminate duplicates Z: 23 15.911 1.921 0.444 0.420 0.955 0.455 CA 1.392 23 residues pruned to eliminate duplicates Z: 43 15.257 1.813 0.291 0.398 0.857 0.476 CB 1.307 43 residues pruned to eliminate duplicates Z: 45 17.808 1.848 0.420 0.438 0.841 0.523 CA 1.297 45 residues pruned to eliminate duplicates Z: 39 17.758 1.807 0.500 0.457 0.868 0.553 CB 1.279 39 residues pruned to eliminate duplicates Z: 44 21.523 1.849 0.494 0.444 0.953 0.512 CB 1.320 44 residues pruned to eliminate duplicates Z: 38 16.591 1.825 0.443 0.453 0.838 0.514 CB 1.298 38 residues pruned to eliminate duplicates Z: 12 13.054 1.729 0.964 0.382 1.000 0.636 CA 1.314 12 residues pruned to eliminate duplicates Z: 22 14.430 1.885 0.479 0.419 0.810 0.476 CB 1.518 22 residues pruned to eliminate duplicates Z: 53 20.480 1.847 0.561 0.396 0.827 0.558 CB 1.329 53 residues pruned to eliminate duplicates Z: 43 22.339 1.938 0.500 0.386 0.929 0.429 CA 1.442 43 residues pruned to eliminate duplicates Z: 6 7.226 1.545 0.727 0.742 1.000 1.000 CA 0.975 6 residues pruned to eliminate duplicates Z: 24 13.332 1.907 0.408 0.361 0.913 0.522 CB 1.316 24 residues pruned to eliminate duplicates Z: 26 11.527 1.869 0.283 0.340 0.880 0.480 CB 1.301 26 residues pruned to eliminate duplicates Z: 23 14.550 1.921 0.464 0.421 0.864 0.545 CB 1.386 23 residues pruned to eliminate duplicates Z: 56 18.650 1.803 0.426 0.455 0.855 0.545 CB 1.199 56 residues pruned to eliminate duplicates Z: 21 11.812 1.912 0.366 0.327 0.900 0.600 CB 1.358 21 residues pruned to eliminate duplicates Z: 25 13.285 1.816 0.462 0.309 0.958 0.542 CA 1.316 25 residues pruned to eliminate duplicates Z: 29 17.475 1.896 0.511 0.365 0.964 0.393 CB 1.382 29 residues pruned to eliminate duplicates Z: 22 12.935 1.956 0.405 0.345 0.857 0.571 CB 1.419 22 residues pruned to eliminate duplicates Z: 30 14.151 1.920 0.501 0.342 0.862 0.517 CB 1.256 30 residues pruned to eliminate duplicates Z: 20 14.838 1.887 0.431 0.424 0.947 0.526 CB 1.440 20 residues pruned to eliminate duplicates Z: 25 11.325 1.833 0.418 0.333 0.833 0.458 CA 1.280 25 residues pruned to eliminate duplicates Z: 21 13.329 1.928 0.586 0.333 0.900 0.400 CB 1.299 21 residues pruned to eliminate duplicates Z: 28 14.044 1.785 0.538 0.339 0.926 0.481 CB 1.267 28 residues pruned to eliminate duplicates Z: 29 16.789 1.886 0.571 0.360 0.929 0.571 CB 1.341 29 residues pruned to eliminate duplicates Z: 21 12.595 1.953 0.422 0.378 0.900 0.350 CB 1.283 21 residues pruned to eliminate duplicates Z: 23 15.239 1.916 0.559 0.411 0.909 0.409 CB 1.314 23 residues pruned to eliminate duplicates Z: 19 12.875 1.954 0.518 0.401 0.889 0.556 CB 1.277 19 residues pruned to eliminate duplicates Z: 25 12.308 1.847 0.516 0.351 0.833 0.458 CB 1.266 25 residues pruned to eliminate duplicates Z: 24 11.643 1.887 0.339 0.369 0.826 0.652 CB 1.338 24 residues pruned to eliminate duplicates Z: 27 14.181 1.965 0.368 0.394 0.846 0.577 CB 1.367 27 residues pruned to eliminate duplicates Z: 34 15.686 1.873 0.452 0.377 0.879 0.455 CB 1.303 34 residues pruned to eliminate duplicates Z: 12 6.359 1.713 0.728 0.170 0.818 0.273 CA 1.181 12 residues pruned to eliminate duplicates Z: 31 16.456 1.945 0.476 0.409 0.900 0.467 CB 1.280 31 residues pruned to eliminate duplicates Z: 13 11.501 1.908 0.548 0.445 0.917 0.417 CB 1.298 13 residues pruned to eliminate duplicates Z: 34 14.484 1.829 0.471 0.386 0.879 0.515 CB 1.203 34 residues pruned to eliminate duplicates Z: 17 6.867 1.685 0.440 0.393 0.750 0.500 CA 1.056 11 residues pruned to eliminate duplicates Z: 6 5.580 1.632 0.426 0.436 1.000 0.600 C 1.146 6 residues pruned to eliminate duplicates Z: 27 15.496 1.984 0.356 0.404 0.885 0.462 CA 1.413 44 residues pruned to eliminate duplicates Z: 6 2.277 1.539 0.148 0.214 1.000 0.600 CA 0.807 Z: 13 13.244 1.837 0.529 0.680 0.917 0.750 CA 1.258 13 residues pruned to eliminate duplicates Z: 15 14.754 1.920 0.591 0.602 0.929 0.643 CA 1.262 16 residues pruned to eliminate duplicates Z: 10 18.404 1.875 0.789 0.885 1.000 0.556 CA 1.321 15 residues pruned to eliminate duplicates Z: 11 19.435 1.811 1.034 0.803 1.000 0.500 CA 1.281 10 residues pruned to eliminate duplicates Z: 10 15.973 1.897 0.547 0.868 1.000 0.556 CA 1.326 10 residues pruned to eliminate duplicates Z: 14 14.950 1.976 0.558 0.593 0.923 0.538 CA 1.335 10 residues pruned to eliminate duplicates Z: 9 17.606 1.948 0.749 0.895 1.000 0.625 CA 1.310 9 residues pruned to eliminate duplicates Z: 14 16.857 1.978 0.627 0.679 0.923 0.462 CA 1.335 15 residues pruned to eliminate duplicates Z: 11 17.120 1.871 0.702 0.842 0.900 0.800 CA 1.408 10 residues pruned to eliminate duplicates Z: 6 3.653 1.708 -0.087 0.496 0.800 0.200 CA 1.314 6 residues pruned to eliminate duplicates Z: 28 19.284 1.910 0.508 0.591 0.889 0.704 CB 1.329 28 residues pruned to eliminate duplicates Z: 26 19.161 1.970 0.383 0.589 0.920 0.480 CB 1.404 26 residues pruned to eliminate duplicates Z: 28 20.837 1.929 0.551 0.601 0.926 0.593 CB 1.315 28 residues pruned to eliminate duplicates Z: 27 23.392 1.950 0.573 0.610 0.962 0.654 CB 1.401 27 residues pruned to eliminate duplicates Z: 27 21.645 1.955 0.464 0.638 0.923 0.615 CB 1.412 27 residues pruned to eliminate duplicates Z: 7 3.418 1.412 0.196 0.374 1.000 0.667 N 0.946 7 residues pruned to eliminate duplicates Z: 27 27.585 1.975 0.598 0.667 1.000 0.692 CB 1.469 27 residues pruned to eliminate duplicates Z: 7 5.256 1.605 0.468 0.395 0.833 0.333 N 1.220 7 residues pruned to eliminate duplicates Z: 28 20.472 1.886 0.506 0.574 0.963 0.630 CB 1.342 28 residues pruned to eliminate duplicates Z: 28 22.787 1.926 0.524 0.617 0.963 0.593 CB 1.388 28 residues pruned to eliminate duplicates Z: 27 18.581 1.946 0.487 0.540 0.885 0.577 CB 1.369 27 residues pruned to eliminate duplicates Z: 27 21.404 1.963 0.496 0.599 0.923 0.577 CB 1.409 27 residues pruned to eliminate duplicates Z: 27 24.907 1.960 0.535 0.631 1.000 0.654 CB 1.435 27 residues pruned to eliminate duplicates Z: 58 24.425 1.928 0.501 0.472 0.860 0.509 CB 1.338 57 residues pruned to eliminate duplicates Z: 6 4.226 1.559 0.719 0.317 0.800 0.200 N 1.079 6 residues pruned to eliminate duplicates Z: 24 15.085 2.013 0.486 0.385 0.870 0.522 CB 1.366 24 residues pruned to eliminate duplicates Z: 23 15.744 2.060 0.701 0.370 0.864 0.409 CB 1.274 23 residues pruned to eliminate duplicates Z: 30 16.813 1.983 0.594 0.400 0.828 0.414 CB 1.326 30 residues pruned to eliminate duplicates Z: 27 16.136 1.959 0.539 0.391 0.885 0.462 CB 1.331 27 residues pruned to eliminate duplicates Z: 20 20.889 2.081 0.710 0.465 0.947 0.526 CB 1.473 20 residues pruned to eliminate duplicates Z: 20 22.374 2.077 0.724 0.498 0.947 0.684 CB 1.517 20 residues pruned to eliminate duplicates Z: 24 15.999 2.079 0.557 0.437 0.870 0.609 CB 1.265 24 residues pruned to eliminate duplicates Z: 13 13.770 2.141 0.625 0.427 1.000 0.500 CB 1.233 13 residues pruned to eliminate duplicates Z: 30 17.135 1.922 0.544 0.377 0.862 0.517 CB 1.417 30 residues pruned to eliminate duplicates Z: 52 26.689 2.001 0.543 0.518 0.922 0.588 CB 1.290 52 residues pruned to eliminate duplicates Z: 9 4.750 1.754 0.306 0.284 0.750 0.500 CA 1.247 9 residues pruned to eliminate duplicates Z: 24 20.201 2.054 0.687 0.451 0.957 0.522 CB 1.336 24 residues pruned to eliminate duplicates Z: 29 19.521 1.941 0.708 0.456 0.893 0.536 CB 1.304 29 residues pruned to eliminate duplicates Z: 24 18.175 2.031 0.677 0.477 0.826 0.478 CB 1.379 24 residues pruned to eliminate duplicates Z: 36 18.434 1.900 0.655 0.426 0.914 0.600 CB 1.171 36 residues pruned to eliminate duplicates Z: 24 20.608 2.069 0.654 0.434 0.957 0.478 CB 1.406 24 residues pruned to eliminate duplicates Z: 12 15.382 1.980 0.789 0.579 0.909 0.545 CB 1.334 12 residues pruned to eliminate duplicates Z: 29 15.627 1.980 0.506 0.399 0.821 0.464 CB 1.341 29 residues pruned to eliminate duplicates Z: 24 18.279 2.064 0.690 0.460 0.826 0.435 CB 1.377 24 residues pruned to eliminate duplicates Z: 28 15.304 1.954 0.570 0.426 0.778 0.593 CB 1.332 28 residues pruned to eliminate duplicates Z: 39 19.457 1.887 0.542 0.452 0.868 0.500 CB 1.312 39 residues pruned to eliminate duplicates Z: 32 15.974 1.888 0.621 0.410 0.839 0.548 CB 1.228 32 residues pruned to eliminate duplicates Z: 25 15.490 1.921 0.682 0.422 0.875 0.625 CB 1.213 25 residues pruned to eliminate duplicates Z: 19 13.804 1.923 0.809 0.380 0.889 0.722 CB 1.196 19 residues pruned to eliminate duplicates Z: 54 24.702 1.916 0.557 0.469 0.868 0.566 CB 1.352 54 residues pruned to eliminate duplicates Z: 73 30.693 1.960 0.603 0.454 0.944 0.569 CB 1.278 73 residues pruned to eliminate duplicates 7 1.677 1.400 0.354 0.446 0.833 0.333 CA 0.458 ? Z: 6 3.286 1.447 0.599 0.296 0.800 0.400 N 0.997 6 residues pruned to eliminate duplicates Z: 22 9.963 1.988 0.295 0.302 0.714 0.476 CA 1.475 22 residues pruned to eliminate duplicates Z: 32 10.977 1.940 0.249 0.322 0.806 0.419 CB 1.227 32 residues pruned to eliminate duplicates Z: 61 21.505 1.934 0.454 0.391 0.883 0.483 CB 1.254 61 residues pruned to eliminate duplicates Z: 32 16.747 1.935 0.478 0.422 0.839 0.484 CB 1.360 32 residues pruned to eliminate duplicates Z: 18 10.158 1.973 0.371 0.316 0.765 0.412 CA 1.459 18 residues pruned to eliminate duplicates Z: 24 8.888 1.872 0.273 0.284 0.739 0.478 CB 1.342 24 residues pruned to eliminate duplicates Z: 18 12.376 1.964 0.510 0.393 0.824 0.588 CB 1.375 18 residues pruned to eliminate duplicates Z: 22 12.562 1.821 0.447 0.447 0.905 0.476 CA 1.215 22 residues pruned to eliminate duplicates Z: 20 12.354 1.902 0.412 0.381 0.842 0.526 CB 1.421 20 residues pruned to eliminate duplicates Z: 37 19.625 1.874 0.589 0.372 0.917 0.417 CB 1.375 37 residues pruned to eliminate duplicates Z: 32 11.525 1.858 0.248 0.350 0.774 0.323 CA 1.356 32 residues pruned to eliminate duplicates Z: 20 10.855 1.928 0.503 0.246 0.842 0.368 CB 1.369 20 residues pruned to eliminate duplicates Z: 11 4.806 2.091 -0.093 0.306 0.700 0.200 CB 1.420 11 residues pruned to eliminate duplicates Z: 23 11.681 1.898 0.408 0.325 0.864 0.500 CB 1.307 23 residues pruned to eliminate duplicates Z: 34 15.777 1.921 0.436 0.359 0.879 0.515 CB 1.319 34 residues pruned to eliminate duplicates Z: 13 6.232 2.042 0.257 0.274 0.667 0.333 CB 1.358 13 residues pruned to eliminate duplicates Z: 18 7.980 1.902 0.280 0.289 0.824 0.471 CB 1.224 18 residues pruned to eliminate duplicates Z: 26 11.707 1.811 0.387 0.282 0.920 0.440 CB 1.295 26 residues pruned to eliminate duplicates Z: 10 7.000 1.859 0.573 0.187 0.889 0.556 CB 1.308 10 residues pruned to eliminate duplicates Z: 9 8.099 1.902 0.519 0.205 1.000 0.500 CB 1.406 9 residues pruned to eliminate duplicates Z: 10 8.376 1.854 0.635 0.232 0.889 0.444 CB 1.416 10 residues pruned to eliminate duplicates Z: 15 8.462 1.683 0.709 0.187 0.857 0.571 C 1.336 15 residues pruned to eliminate duplicates Z: 25 13.421 1.873 0.486 0.284 0.917 0.375 CB 1.370 25 residues pruned to eliminate duplicates Z: 16 10.805 1.720 0.678 0.447 0.933 0.600 CB 1.094 16 residues pruned to eliminate duplicates Z: 30 17.530 1.954 0.582 0.390 0.828 0.483 CB 1.429 30 residues pruned to eliminate duplicates Z: 18 8.281 1.718 0.354 0.310 0.824 0.471 CB 1.294 18 residues pruned to eliminate duplicates Z: 15 8.130 1.706 0.496 0.384 0.714 0.429 CB 1.347 15 residues pruned to eliminate duplicates Z: 8 3.627 1.726 0.217 0.341 0.714 0.429 CB 1.086 8 residues pruned to eliminate duplicates Z: 6 3.039 1.396 0.786 0.369 0.600 0.400 CA 1.045 6 residues pruned to eliminate duplicates Z: 18 16.060 1.890 0.549 0.557 0.941 0.412 CA 1.339 18 residues pruned to eliminate duplicates Z: 18 18.554 1.985 0.531 0.591 0.941 0.412 CB 1.443 18 residues pruned to eliminate duplicates Z: 19 18.075 1.975 0.612 0.585 0.889 0.444 CA 1.388 19 residues pruned to eliminate duplicates Z: 19 17.251 1.947 0.628 0.532 0.889 0.500 CA 1.398 19 residues pruned to eliminate duplicates Z: 13 16.019 2.005 0.657 0.657 0.917 0.417 CB 1.312 13 residues pruned to eliminate duplicates Z: 14 16.665 1.965 0.789 0.697 0.846 0.615 CB 1.298 14 residues pruned to eliminate duplicates Z: 20 14.207 1.972 0.544 0.512 0.737 0.368 CA 1.436 20 residues pruned to eliminate duplicates Z: 15 14.691 1.896 0.592 0.627 0.929 0.643 CB 1.244 15 residues pruned to eliminate duplicates Z: 19 17.500 1.987 0.651 0.595 0.889 0.556 CB 1.292 19 residues pruned to eliminate duplicates Z: 15 18.476 1.919 0.597 0.727 1.000 0.714 CB 1.314 15 residues pruned to eliminate duplicates Z: 19 13.992 1.983 0.395 0.512 0.833 0.556 CA 1.414 19 residues pruned to eliminate duplicates Z: 14 16.644 1.989 0.788 0.623 0.846 0.692 CB 1.366 14 residues pruned to eliminate duplicates Z: 25 16.081 1.855 0.612 0.468 0.833 0.583 CB 1.361 25 residues pruned to eliminate duplicates Z: 14 13.299 1.970 0.500 0.588 0.846 0.385 CB 1.355 14 residues pruned to eliminate duplicates Z: 15 13.055 1.851 0.763 0.638 0.786 0.643 CB 1.195 15 residues pruned to eliminate duplicates Z: 14 18.768 1.943 0.844 0.746 0.923 0.769 CB 1.263 14 residues pruned to eliminate duplicates 222 residues left after pruning, divided into chains as follows: A: 12 B: 15 C: 195 CC for partial structure against native data = 36.38 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.324, Connect. = 0.678 for dens.mod. cycle 1 = 0.300, Contrast = 0.380, Connect. = 0.708 for dens.mod. cycle 2 = 0.300, Contrast = 0.449, Connect. = 0.742 for dens.mod. cycle 3 = 0.300, Contrast = 0.455, Connect. = 0.744 for dens.mod. cycle 4 = 0.300, Contrast = 0.465, Connect. = 0.746 for dens.mod. cycle 5 = 0.300, Contrast = 0.471, Connect. = 0.749 for dens.mod. cycle 6 = 0.300, Contrast = 0.477, Connect. = 0.751 for dens.mod. cycle 7 = 0.300, Contrast = 0.482, Connect. = 0.753 for dens.mod. cycle 8 = 0.300, Contrast = 0.486, Connect. = 0.754 for dens.mod. cycle 9 = 0.300, Contrast = 0.489, Connect. = 0.755 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.44 - 3.49 - 3.03 - 2.75 - 2.54 - 2.39 - 2.27 - 2.16 - 2.08 - 2.00 0.626 0.634 0.625 0.575 0.624 0.659 0.655 0.632 0.575 0.551 0.800 0.780 0.788 0.745 0.791 0.830 0.836 0.803 0.732 0.697 N 1834 1838 1855 1782 1903 1778 1801 2002 1722 1742 Estimated mean FOM = 0.616 Pseudo-free CC = 64.04 % Best trace (cycle 2 with CC 37.71%) was saved as ./2o1q-2.0-parrot-noncs/2o1q-2.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 3.0 - FFTs and peak-searches 6.6 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 595.4 - Tripeptide search 3594.5 - Chain tracing 0.0 - NCS analysis 10.2 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 02:34:56 Total time: 4210.36 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 70.48 Used memory is bytes: 5247208