null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 19:04:11 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2ozj-1.6-parrot-mrncs/2ozj-1.6-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2ozj-1.6-parrot-mrncs/2ozj-1.6-parrot-mrncs.ins Phases from ./2ozj-1.6-parrot-mrncs/2ozj-1.6-parrot-mrncs.phi Native data from ./2ozj-1.6-parrot-mrncs/2ozj-1.6-parrot-mrncs.hkl Listing output to ./2ozj-1.6-parrot-mrncs/2ozj-1.6-parrot-mrncs.lst Phases output to ./2ozj-1.6-parrot-mrncs/2ozj-1.6-parrot-mrncs.phs Poly-Ala trace output to ./2ozj-1.6-parrot-mrncs/2ozj-1.6-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 2 2 21 Allowed origin shift code: 5 28909 Reflections read from file ./2ozj-1.6-parrot-mrncs/2ozj-1.6-parrot-mrncs.phi 28909 Reflections read from file ./2ozj-1.6-parrot-mrncs/2ozj-1.6-parrot-mrncs.hkl 28909 Unique data, highest resolution = 1.600 Angstroms Anisotropic scaling: intensities multiplied by 0.000071h^2 +0.000094k^2 -0.000018l^2 +0.000000kl +0.000000hl +0.000000hk 55 Reflections with d > 1.800 and 0 in range 1.800 > d > 1.600 added Density sharpening factor set to 1.35 Fourier grid = 128 x 256 x 72 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.659 = 0.300, Contrast = 0.323, Connect. = 0.764 for dens.mod. cycle 1 = 0.300, Contrast = 0.424, Connect. = 0.788 for dens.mod. cycle 2 = 0.300, Contrast = 0.565, Connect. = 0.823 for dens.mod. cycle 3 = 0.300, Contrast = 0.608, Connect. = 0.832 for dens.mod. cycle 4 = 0.300, Contrast = 0.629, Connect. = 0.837 for dens.mod. cycle 5 = 0.300, Contrast = 0.643, Connect. = 0.839 for dens.mod. cycle 6 = 0.300, Contrast = 0.652, Connect. = 0.841 for dens.mod. cycle 7 = 0.300, Contrast = 0.659, Connect. = 0.842 for dens.mod. cycle 8 = 0.300, Contrast = 0.663, Connect. = 0.842 for dens.mod. cycle 9 = 0.300, Contrast = 0.668, Connect. = 0.843 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1059 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 228 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 25.030 2.174 1.334 0.526 0.909 0.636 CB 1.594 B: 7 12.093 2.069 0.846 0.776 0.667 0.500 CA 1.519 C: 19 28.512 2.107 1.346 0.533 0.833 0.722 CB 1.579 12 residues pruned to eliminate duplicates D: 29 37.133 2.264 1.357 0.424 0.821 0.571 CB 1.733 E: 11 21.437 2.048 1.092 0.601 0.900 0.800 CB 1.597 F: 48 40.029 2.121 1.150 0.465 0.915 0.596 CB 1.451 30 residues pruned to eliminate duplicates G: 10 18.422 2.059 1.358 0.467 0.778 0.444 CB 1.682 6 residues pruned to eliminate duplicates H: 8 14.015 1.709 0.922 0.825 1.000 0.429 C 1.217 7 residues pruned to eliminate duplicates I: 24 26.488 2.086 0.770 0.521 0.913 0.609 CB 1.605 24 residues pruned to eliminate duplicates J: 22 30.704 2.127 1.505 0.458 0.857 0.571 CB 1.533 23 residues pruned to eliminate duplicates K: 12 17.332 1.912 0.864 0.581 0.909 0.636 CB 1.492 L: 14 15.165 2.054 1.205 0.376 0.692 0.615 CB 1.531 16 residues pruned to eliminate duplicates M: 26 27.246 2.115 0.849 0.567 0.920 0.600 CB 1.420 26 residues pruned to eliminate duplicates N: 14 38.927 2.295 1.373 0.592 0.923 0.769 CB 1.967 11 residues pruned to eliminate duplicates O: 9 20.123 1.939 0.941 0.662 1.000 0.875 C 1.627 9 residues pruned to eliminate duplicates P: 17 29.158 2.189 1.070 0.542 0.875 0.625 CA 1.765 8 residues pruned to eliminate duplicates Q: 26 25.816 2.116 0.829 0.564 0.880 0.680 CB 1.425 26 residues pruned to eliminate duplicates R: 28 32.795 2.321 0.781 0.399 0.926 0.333 CB 1.834 8 residues pruned to eliminate duplicates S: 7 29.180 2.201 1.418 0.773 1.000 1.000 CA 1.759 7 residues pruned to eliminate duplicates T: 20 36.997 2.278 1.207 0.518 0.895 0.632 CB 1.853 18 residues pruned to eliminate duplicates U: 22 24.728 2.068 1.210 0.430 0.857 0.619 CB 1.480 22 residues pruned to eliminate duplicates V: 32 35.202 2.379 0.717 0.400 0.935 0.548 CB 1.839 28 residues pruned to eliminate duplicates W: 11 20.938 2.088 1.232 0.421 1.000 0.700 CB 1.543 X: 37 33.227 2.046 0.830 0.474 0.972 0.722 CB 1.562 21 residues pruned to eliminate duplicates Y: 50 37.294 2.052 1.077 0.463 0.898 0.653 CB 1.446 49 residues pruned to eliminate duplicates Z: 10 22.705 2.145 1.055 0.647 0.889 0.778 CA 1.684 10 residues pruned to eliminate duplicates Z: 31 46.556 2.418 0.976 0.464 1.000 0.733 CB 1.845 32 residues pruned to eliminate duplicates Z: 33 43.524 2.364 0.922 0.432 1.000 0.688 CB 1.817 33 residues pruned to eliminate duplicates Z: 11 17.407 1.903 1.106 0.530 0.900 0.600 CB 1.482 11 residues pruned to eliminate duplicates Z: 7 18.135 2.171 0.897 0.623 0.833 0.667 CA 1.921 7 residues pruned to eliminate duplicates Z: 34 29.212 2.173 0.716 0.425 0.939 0.606 CB 1.570 34 residues pruned to eliminate duplicates Z: 16 15.386 1.990 0.670 0.452 0.800 0.733 C 1.570 16 residues pruned to eliminate duplicates Z: 33 35.774 2.218 1.005 0.564 0.844 0.625 CB 1.584 33 residues pruned to eliminate duplicates Z: 13 16.135 2.315 0.661 0.324 0.833 0.583 CA 1.765 13 residues pruned to eliminate duplicates Z: 8 26.442 2.249 1.051 0.669 1.000 0.571 CB 1.854 Z: 33 30.738 2.198 0.866 0.383 0.906 0.500 CB 1.656 33 residues pruned to eliminate duplicates Z: 30 47.890 2.341 1.419 0.511 0.828 0.724 CB 1.877 30 residues pruned to eliminate duplicates Z: 29 42.953 2.229 1.407 0.512 0.857 0.607 CB 1.744 22 residues pruned to eliminate duplicates Z: 11 12.917 1.953 0.951 0.570 0.800 0.700 CB 1.253 11 residues pruned to eliminate duplicates Z: 7 8.691 1.705 0.555 0.693 0.833 0.500 CA 1.346 7 residues pruned to eliminate duplicates Z: 11 25.536 2.214 1.459 0.546 0.800 0.800 CB 1.772 11 residues pruned to eliminate duplicates Z: 12 13.876 1.994 0.531 0.566 0.818 0.364 CB 1.571 12 residues pruned to eliminate duplicates Z: 16 25.082 2.156 0.949 0.477 0.867 0.600 C 1.820 16 residues pruned to eliminate duplicates Z: 10 19.310 2.155 1.396 0.475 0.889 0.667 CB 1.439 10 residues pruned to eliminate duplicates Z: 34 23.440 1.995 0.664 0.386 0.970 0.576 CB 1.430 26 residues pruned to eliminate duplicates Z: 8 8.222 2.032 0.640 0.416 0.714 0.286 CA 1.425 8 residues pruned to eliminate duplicates Z: 31 23.597 2.131 0.860 0.333 0.767 0.367 CB 1.703 31 residues pruned to eliminate duplicates Z: 20 37.305 2.230 1.564 0.536 0.789 0.579 CA 1.831 20 residues pruned to eliminate duplicates Z: 47 36.265 2.129 0.965 0.469 0.891 0.587 CB 1.480 47 residues pruned to eliminate duplicates Z: 8 6.213 1.751 0.469 0.398 0.857 0.571 CB 1.186 8 residues pruned to eliminate duplicates Z: 7 13.430 2.016 0.608 0.621 0.833 0.333 CA 1.812 7 residues pruned to eliminate duplicates Z: 41 26.848 2.060 0.706 0.367 0.925 0.525 CB 1.507 42 residues pruned to eliminate duplicates Z: 9 11.561 1.720 0.770 0.533 1.000 0.625 C 1.300 Z: 6 17.943 2.106 0.692 0.748 1.000 0.600 C 1.804 6 residues pruned to eliminate duplicates Z: 51 33.252 2.014 0.959 0.446 0.900 0.620 CB 1.400 51 residues pruned to eliminate duplicates Z: 25 24.144 2.069 0.808 0.536 0.875 0.625 CB 1.452 25 residues pruned to eliminate duplicates Z: 25 27.883 2.134 0.938 0.572 0.875 0.708 CB 1.468 25 residues pruned to eliminate duplicates Z: 9 27.529 2.220 1.708 0.636 0.750 0.750 C 1.900 9 residues pruned to eliminate duplicates Z: 11 20.293 2.159 1.361 0.479 0.900 0.800 CB 1.428 11 residues pruned to eliminate duplicates Z: 21 10.977 1.710 0.526 0.486 0.850 0.550 CB 1.122 Z: 31 45.463 2.434 0.989 0.453 0.967 0.600 CB 1.861 30 residues pruned to eliminate duplicates Z: 23 25.722 2.184 0.792 0.559 0.864 0.727 CB 1.532 23 residues pruned to eliminate duplicates Z: 21 21.169 2.057 1.081 0.395 0.850 0.550 CB 1.454 21 residues pruned to eliminate duplicates Z: 27 23.383 1.974 1.072 0.506 0.769 0.654 CB 1.448 40 residues pruned to eliminate duplicates Z: 23 11.267 1.728 0.401 0.520 0.909 0.636 CB 1.070 22 residues pruned to eliminate duplicates Z: 33 30.570 2.200 0.849 0.451 0.875 0.531 CB 1.597 33 residues pruned to eliminate duplicates Z: 30 36.160 2.228 1.240 0.375 0.862 0.586 CB 1.784 30 residues pruned to eliminate duplicates Z: 6 7.464 1.700 0.350 0.838 0.800 0.600 CA 1.359 6 residues pruned to eliminate duplicates Z: 31 37.336 2.257 0.844 0.450 0.967 0.667 CB 1.784 31 residues pruned to eliminate duplicates Z: 41 28.723 2.032 0.687 0.421 1.000 0.625 CB 1.438 41 residues pruned to eliminate duplicates Z: 33 27.172 2.076 0.749 0.386 1.000 0.594 CB 1.493 33 residues pruned to eliminate duplicates Z: 34 30.360 2.250 0.701 0.328 0.970 0.455 CB 1.719 27 residues pruned to eliminate duplicates Z: 37 30.562 2.099 0.931 0.500 0.889 0.583 CB 1.413 37 residues pruned to eliminate duplicates Z: 7 9.778 1.771 0.336 0.685 1.000 0.333 CB 1.424 7 residues pruned to eliminate duplicates Z: 8 15.053 2.051 1.253 0.514 0.714 0.571 C 1.700 8 residues pruned to eliminate duplicates Z: 34 37.212 2.272 0.871 0.417 0.939 0.545 CB 1.769 34 residues pruned to eliminate duplicates Z: 21 11.746 1.842 0.271 0.505 0.950 0.600 CB 1.176 21 residues pruned to eliminate duplicates Z: 49 36.066 2.049 1.036 0.485 0.917 0.625 CB 1.383 49 residues pruned to eliminate duplicates Z: 13 11.790 2.020 0.742 0.341 0.750 0.583 CB 1.535 13 residues pruned to eliminate duplicates Z: 29 20.442 1.979 0.564 0.451 0.964 0.607 CB 1.361 29 residues pruned to eliminate duplicates Z: 33 36.820 2.212 1.198 0.472 0.812 0.656 CB 1.695 33 residues pruned to eliminate duplicates Z: 23 32.535 2.202 0.896 0.623 0.955 0.818 CB 1.551 23 residues pruned to eliminate duplicates Z: 44 26.641 1.945 0.633 0.434 0.977 0.628 CB 1.401 43 residues pruned to eliminate duplicates Z: 33 36.425 2.281 0.811 0.429 0.938 0.688 CB 1.790 33 residues pruned to eliminate duplicates Z: 22 12.523 1.802 0.460 0.542 0.905 0.667 CB 1.102 22 residues pruned to eliminate duplicates Z: 13 22.604 2.090 1.322 0.549 0.833 0.833 CA 1.538 13 residues pruned to eliminate duplicates Z: 34 25.108 2.003 0.810 0.394 0.939 0.606 CB 1.435 34 residues pruned to eliminate duplicates Z: 18 17.242 1.838 1.174 0.379 0.824 0.588 CB 1.447 18 residues pruned to eliminate duplicates Z: 8 3.782 1.617 0.254 0.446 0.571 0.286 CA 1.303 8 residues pruned to eliminate duplicates Z: 17 14.048 1.949 0.533 0.483 0.875 0.375 CB 1.366 17 residues pruned to eliminate duplicates Z: 16 22.016 2.092 1.052 0.533 0.867 0.600 CB 1.478 16 residues pruned to eliminate duplicates Z: 11 21.905 1.998 1.173 0.641 0.900 0.800 CB 1.554 11 residues pruned to eliminate duplicates Z: 7 18.718 2.100 1.271 0.581 0.833 0.833 CA 1.778 7 residues pruned to eliminate duplicates Z: 7 16.565 2.133 0.681 0.646 1.000 0.833 CA 1.646 7 residues pruned to eliminate duplicates Z: 6 3.837 1.490 0.663 0.579 0.800 0.400 CB 0.802 Z: 32 27.114 2.111 0.699 0.425 0.968 0.581 CB 1.517 32 residues pruned to eliminate duplicates Z: 24 27.205 2.100 0.719 0.551 0.957 0.826 CB 1.564 24 residues pruned to eliminate duplicates Z: 37 27.800 2.070 0.986 0.493 0.861 0.611 CB 1.318 37 residues pruned to eliminate duplicates Z: 17 25.839 2.258 0.939 0.444 0.812 0.688 C 1.923 26 residues pruned to eliminate duplicates Z: 8 14.378 1.968 0.749 0.681 0.857 0.857 CB 1.560 8 residues pruned to eliminate duplicates Z: 32 35.476 2.274 0.853 0.423 0.968 0.548 CB 1.694 33 residues pruned to eliminate duplicates Z: 21 12.576 1.845 0.473 0.525 0.900 0.600 CB 1.122 22 residues pruned to eliminate duplicates Z: 7 9.102 1.521 0.751 0.839 1.000 0.500 CA 1.042 7 residues pruned to eliminate duplicates Z: 30 25.027 2.099 0.809 0.326 0.931 0.517 CB 1.591 30 residues pruned to eliminate duplicates Z: 11 17.817 2.433 0.723 0.249 0.900 0.500 CA 1.994 11 residues pruned to eliminate duplicates Z: 30 22.746 2.068 0.702 0.404 0.862 0.483 CB 1.540 30 residues pruned to eliminate duplicates Z: 37 25.839 2.088 0.862 0.528 0.833 0.528 CB 1.293 37 residues pruned to eliminate duplicates Z: 23 19.036 1.978 1.120 0.425 0.818 0.500 CB 1.279 23 residues pruned to eliminate duplicates Z: 13 15.822 1.899 0.669 0.557 1.000 0.750 CB 1.363 13 residues pruned to eliminate duplicates Z: 21 35.524 2.097 1.166 0.609 0.900 0.700 CB 1.753 21 residues pruned to eliminate duplicates Z: 46 33.202 2.156 0.822 0.438 0.867 0.578 CB 1.550 46 residues pruned to eliminate duplicates Z: 24 47.384 2.294 1.379 0.564 0.870 0.739 CB 1.956 23 residues pruned to eliminate duplicates Z: 34 24.713 2.042 0.687 0.397 0.970 0.576 CB 1.436 34 residues pruned to eliminate duplicates Z: 9 14.959 2.079 1.322 0.414 0.750 0.625 C 1.598 9 residues pruned to eliminate duplicates Z: 22 46.946 2.377 1.461 0.521 0.857 0.667 C 2.002 24 residues pruned to eliminate duplicates Z: 24 15.074 1.888 0.554 0.368 0.913 0.565 CB 1.352 24 residues pruned to eliminate duplicates Z: 34 40.252 2.115 1.293 0.499 0.848 0.576 CB 1.704 32 residues pruned to eliminate duplicates Z: 19 15.035 1.770 0.906 0.394 0.889 0.667 CB 1.323 19 residues pruned to eliminate duplicates Z: 20 30.909 2.105 1.067 0.519 0.947 0.842 CB 1.688 20 residues pruned to eliminate duplicates Z: 11 11.831 1.880 0.517 0.461 0.900 0.400 CA 1.517 11 residues pruned to eliminate duplicates Z: 11 9.696 1.861 0.696 0.299 0.900 0.600 CB 1.351 11 residues pruned to eliminate duplicates Z: 32 26.948 2.053 0.653 0.433 1.000 0.613 CB 1.528 32 residues pruned to eliminate duplicates Z: 7 10.185 1.631 0.504 0.756 1.000 0.667 CA 1.350 7 residues pruned to eliminate duplicates Z: 15 29.440 2.382 0.866 0.615 0.857 0.714 CB 1.852 15 residues pruned to eliminate duplicates Z: 8 5.999 1.417 0.808 0.522 0.857 0.429 CB 1.010 8 residues pruned to eliminate duplicates 6 1.964 1.376 -0.130 0.452 0.800 0.400 CB 0.963 ? Z: 15 7.168 1.640 0.121 0.543 0.929 0.571 CB 1.076 15 residues pruned to eliminate duplicates Z: 7 11.626 1.728 0.712 0.853 0.833 0.500 CA 1.423 7 residues pruned to eliminate duplicates Z: 10 4.823 1.679 -0.101 0.403 0.889 0.333 N 1.327 Z: 35 24.560 2.114 0.765 0.299 0.882 0.588 CA 1.602 35 residues pruned to eliminate duplicates Z: 33 39.188 2.344 0.893 0.389 0.969 0.594 CB 1.814 33 residues pruned to eliminate duplicates Z: 6 3.447 1.604 0.071 0.434 1.000 0.600 CB 0.960 6 residues pruned to eliminate duplicates Z: 8 6.857 1.794 0.766 0.330 0.714 0.571 CB 1.380 Z: 23 31.418 2.222 0.985 0.570 0.909 0.682 CB 1.562 23 residues pruned to eliminate duplicates Z: 17 20.933 2.089 0.990 0.408 0.938 0.688 CB 1.479 19 residues pruned to eliminate duplicates Z: 9 5.070 1.578 0.485 0.505 0.750 0.625 CB 1.015 Z: 7 7.257 1.647 0.386 0.690 1.000 1.000 CB 1.090 8 residues pruned to eliminate duplicates Z: 36 20.888 1.997 0.877 0.430 0.800 0.543 CB 1.266 36 residues pruned to eliminate duplicates 6 1.800 1.494 0.557 0.407 0.800 0.400 CB 0.477 ? Z: 6 4.319 1.494 0.396 0.620 0.800 0.600 CB 1.033 6 residues pruned to eliminate duplicates Z: 6 4.394 1.572 0.595 0.600 0.800 0.800 CB 0.890 Z: 24 30.055 2.339 0.678 0.420 0.957 0.739 CB 1.815 24 residues pruned to eliminate duplicates Z: 9 5.833 1.579 0.355 0.572 1.000 0.625 CB 0.899 8 residues pruned to eliminate duplicates Z: 17 25.123 2.413 0.902 0.277 0.938 0.688 CA 1.878 17 residues pruned to eliminate duplicates Z: 23 15.594 1.930 0.480 0.357 0.955 0.545 CB 1.423 24 residues pruned to eliminate duplicates Z: 8 4.397 1.500 0.967 0.570 0.857 0.857 N 0.614 Z: 31 25.173 1.914 0.657 0.442 1.000 0.600 CB 1.539 31 residues pruned to eliminate duplicates 7 1.631 1.686 -0.135 0.427 0.667 0.333 N 0.738 ? Z: 17 28.809 2.178 0.956 0.603 0.875 0.688 CB 1.752 17 residues pruned to eliminate duplicates Z: 34 35.103 2.269 0.832 0.402 0.909 0.727 CA 1.793 34 residues pruned to eliminate duplicates Z: 7 3.102 1.645 0.120 0.402 0.833 0.500 CB 0.914 6 residues pruned to eliminate duplicates Z: 22 22.825 1.993 1.037 0.463 0.810 0.571 CB 1.573 22 residues pruned to eliminate duplicates Z: 7 3.624 1.542 0.414 0.332 0.667 0.333 CB 1.224 7 residues pruned to eliminate duplicates Z: 24 28.936 2.178 0.919 0.557 0.913 0.652 CB 1.495 24 residues pruned to eliminate duplicates Z: 19 25.587 2.034 0.949 0.560 0.889 0.722 CB 1.615 19 residues pruned to eliminate duplicates Z: 7 6.001 1.699 0.511 0.653 0.667 0.500 CA 1.242 7 residues pruned to eliminate duplicates Z: 15 13.474 1.795 0.696 0.648 0.929 0.714 CB 1.110 15 residues pruned to eliminate duplicates Z: 13 8.090 1.954 0.305 0.163 1.000 0.417 CB 1.382 13 residues pruned to eliminate duplicates Z: 16 16.683 1.892 1.125 0.452 0.800 0.733 CB 1.407 16 residues pruned to eliminate duplicates Z: 8 7.584 1.963 0.775 0.222 0.857 0.286 CB 1.329 8 residues pruned to eliminate duplicates Z: 18 15.650 1.850 0.938 0.421 0.941 0.824 CB 1.221 18 residues pruned to eliminate duplicates Z: 8 13.865 1.776 1.430 0.557 0.857 0.714 CA 1.340 Z: 19 10.804 1.852 0.487 0.496 0.833 0.722 CB 1.114 19 residues pruned to eliminate duplicates Z: 10 5.185 1.662 0.753 0.321 0.667 0.556 CB 1.084 10 residues pruned to eliminate duplicates 169 residues left after pruning, divided into chains as follows: A: 57 B: 32 C: 27 D: 9 E: 44 CC for partial structure against native data = 38.52 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.481, Connect. = 0.790 for dens.mod. cycle 1 = 0.300, Contrast = 0.550, Connect. = 0.812 for dens.mod. cycle 2 = 0.300, Contrast = 0.649, Connect. = 0.836 for dens.mod. cycle 3 = 0.300, Contrast = 0.655, Connect. = 0.838 for dens.mod. cycle 4 = 0.300, Contrast = 0.664, Connect. = 0.840 for dens.mod. cycle 5 = 0.300, Contrast = 0.668, Connect. = 0.841 for dens.mod. cycle 6 = 0.300, Contrast = 0.673, Connect. = 0.842 for dens.mod. cycle 7 = 0.300, Contrast = 0.676, Connect. = 0.843 for dens.mod. cycle 8 = 0.300, Contrast = 0.679, Connect. = 0.843 for dens.mod. cycle 9 = 0.300, Contrast = 0.680, Connect. = 0.844 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1167 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 237 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 20.417 1.973 1.248 0.492 0.833 0.500 CA 1.607 B: 7 9.287 2.102 0.377 0.775 0.667 0.500 CA 1.541 C: 42 41.882 2.280 0.978 0.511 0.902 0.634 CB 1.591 D: 21 15.293 1.931 0.826 0.322 0.750 0.550 CB 1.573 E: 7 18.489 2.160 0.637 0.786 1.000 0.500 CA 1.660 7 residues pruned to eliminate duplicates F: 48 36.097 2.157 0.955 0.422 0.915 0.574 CB 1.480 48 residues pruned to eliminate duplicates G: 28 50.422 2.446 1.368 0.492 0.852 0.667 CB 1.982 14 residues pruned to eliminate duplicates H: 6 12.916 2.160 0.468 0.789 0.800 0.800 CA 1.766 6 residues pruned to eliminate duplicates I: 9 23.800 2.261 1.448 0.557 0.875 0.500 CB 1.643 9 residues pruned to eliminate duplicates J: 9 15.872 1.945 0.860 0.632 0.875 0.750 C 1.565 13 residues pruned to eliminate duplicates K: 34 36.384 2.245 0.922 0.566 0.848 0.576 CB 1.623 34 residues pruned to eliminate duplicates L: 15 24.265 2.500 0.710 0.304 0.929 0.571 CA 2.032 M: 25 24.093 2.126 0.829 0.507 0.833 0.583 CB 1.507 25 residues pruned to eliminate duplicates N: 14 15.254 1.991 0.960 0.464 0.692 0.462 CA 1.624 14 residues pruned to eliminate duplicates O: 25 31.002 2.229 0.848 0.583 0.917 0.750 CB 1.548 26 residues pruned to eliminate duplicates P: 15 30.714 2.272 1.058 0.635 0.857 0.786 CB 1.805 7 residues pruned to eliminate duplicates Q: 29 41.746 2.456 0.782 0.462 0.964 0.571 CA 1.944 18 residues pruned to eliminate duplicates R: 19 23.545 2.093 0.887 0.483 0.778 0.444 CB 1.838 10 residues pruned to eliminate duplicates S: 24 25.692 2.234 0.758 0.534 0.826 0.696 CB 1.598 24 residues pruned to eliminate duplicates T: 33 23.040 2.270 0.547 0.317 0.812 0.406 CB 1.746 8 residues pruned to eliminate duplicates U: 45 29.885 2.075 0.552 0.412 0.955 0.636 CB 1.606 26 residues pruned to eliminate duplicates V: 21 24.234 2.051 1.362 0.451 0.800 0.550 CB 1.469 21 residues pruned to eliminate duplicates W: 25 16.089 1.941 0.924 0.382 0.792 0.583 CB 1.259 X: 47 33.234 2.162 0.856 0.440 0.848 0.630 CB 1.532 47 residues pruned to eliminate duplicates Y: 41 45.182 2.286 1.059 0.558 0.900 0.700 CB 1.593 41 residues pruned to eliminate duplicates Z: 47 41.529 2.184 1.011 0.496 0.913 0.652 CB 1.533 47 residues pruned to eliminate duplicates Z: 46 36.352 2.193 0.879 0.454 0.911 0.533 CB 1.514 46 residues pruned to eliminate duplicates Z: 20 34.932 2.098 1.165 0.573 0.947 0.684 CB 1.735 20 residues pruned to eliminate duplicates Z: 66 50.115 2.288 0.914 0.416 0.908 0.662 CB 1.708 76 residues pruned to eliminate duplicates Z: 32 44.471 2.478 0.840 0.449 0.968 0.677 CB 1.907 32 residues pruned to eliminate duplicates Z: 32 44.971 2.481 0.870 0.449 0.968 0.581 CB 1.895 32 residues pruned to eliminate duplicates Z: 17 18.667 2.068 0.843 0.567 0.812 0.625 CB 1.413 17 residues pruned to eliminate duplicates Z: 34 40.121 2.369 0.850 0.433 0.939 0.636 CA 1.817 34 residues pruned to eliminate duplicates Z: 19 28.144 2.158 1.137 0.542 0.833 0.500 CA 1.656 18 residues pruned to eliminate duplicates Z: 31 38.017 2.323 1.211 0.414 0.800 0.533 CB 1.849 31 residues pruned to eliminate duplicates Z: 21 14.968 2.059 0.741 0.418 0.800 0.600 CB 1.272 21 residues pruned to eliminate duplicates Z: 45 31.981 2.094 0.521 0.452 1.000 0.545 CB 1.591 45 residues pruned to eliminate duplicates Z: 10 22.800 2.370 1.020 0.567 0.778 0.667 CB 1.913 10 residues pruned to eliminate duplicates Z: 33 37.474 2.402 0.756 0.408 0.969 0.594 CB 1.785 33 residues pruned to eliminate duplicates Z: 47 34.585 2.180 0.849 0.461 0.891 0.587 CB 1.477 47 residues pruned to eliminate duplicates Z: 8 15.837 2.018 0.884 0.593 0.857 0.714 C 1.681 8 residues pruned to eliminate duplicates Z: 61 35.733 2.081 0.669 0.390 0.933 0.583 CB 1.598 66 residues pruned to eliminate duplicates Z: 21 24.292 2.103 0.995 0.479 0.800 0.450 CB 1.652 21 residues pruned to eliminate duplicates Z: 20 26.697 2.057 1.003 0.526 0.895 0.632 CB 1.620 20 residues pruned to eliminate duplicates Z: 13 20.948 2.108 0.985 0.487 0.833 0.583 N 1.756 13 residues pruned to eliminate duplicates Z: 33 24.043 2.107 0.529 0.405 0.938 0.625 CB 1.556 33 residues pruned to eliminate duplicates Z: 15 18.902 1.942 1.267 0.458 0.786 0.571 N 1.525 15 residues pruned to eliminate duplicates Z: 33 38.977 2.329 0.917 0.443 0.938 0.500 CB 1.746 33 residues pruned to eliminate duplicates Z: 29 45.162 2.407 1.183 0.485 0.821 0.643 CB 2.008 29 residues pruned to eliminate duplicates Z: 45 31.640 2.115 0.599 0.428 0.955 0.568 CB 1.592 46 residues pruned to eliminate duplicates Z: 33 26.074 2.174 0.671 0.529 0.875 0.625 CB 1.410 33 residues pruned to eliminate duplicates Z: 12 15.355 2.057 1.106 0.487 0.727 0.545 CA 1.489 12 residues pruned to eliminate duplicates Z: 18 19.092 2.137 0.724 0.463 0.765 0.647 CB 1.707 18 residues pruned to eliminate duplicates Z: 10 29.637 2.056 1.374 0.739 1.000 0.889 CB 1.633 10 residues pruned to eliminate duplicates Z: 14 12.267 1.956 0.885 0.433 0.846 0.615 CB 1.169 14 residues pruned to eliminate duplicates Z: 12 8.539 1.950 0.242 0.470 0.909 0.818 CB 1.206 Z: 18 28.638 2.463 0.496 0.490 0.941 0.529 CA 2.024 18 residues pruned to eliminate duplicates Z: 32 43.049 2.456 0.873 0.418 0.935 0.581 CA 1.958 32 residues pruned to eliminate duplicates Z: 18 17.636 2.060 0.974 0.411 0.824 0.588 CB 1.402 18 residues pruned to eliminate duplicates Z: 12 14.861 1.990 0.513 0.579 0.818 0.636 CA 1.685 12 residues pruned to eliminate duplicates Z: 43 36.160 2.199 0.898 0.490 0.881 0.643 CB 1.534 43 residues pruned to eliminate duplicates Z: 61 41.967 2.220 0.800 0.420 0.900 0.600 CB 1.639 134 residues pruned to eliminate duplicates Z: 18 19.080 2.001 1.216 0.378 0.824 0.529 CB 1.443 18 residues pruned to eliminate duplicates Z: 26 22.618 2.157 0.623 0.540 0.840 0.680 CB 1.478 26 residues pruned to eliminate duplicates Z: 8 8.170 1.595 0.502 0.672 0.857 0.571 C 1.283 Z: 11 18.176 2.294 0.867 0.529 0.800 0.700 CA 1.630 11 residues pruned to eliminate duplicates Z: 43 29.487 2.079 0.537 0.419 0.976 0.690 CB 1.588 8 residues pruned to eliminate duplicates Z: 51 32.890 2.044 0.680 0.455 0.900 0.620 CB 1.576 42 residues pruned to eliminate duplicates Z: 22 33.234 2.298 1.071 0.524 0.810 0.714 CA 1.838 22 residues pruned to eliminate duplicates Z: 35 22.214 2.112 0.581 0.457 0.882 0.529 CB 1.351 10 residues pruned to eliminate duplicates Z: 41 30.224 2.050 0.689 0.435 0.925 0.650 CB 1.596 41 residues pruned to eliminate duplicates Z: 16 33.320 2.359 1.395 0.498 0.867 0.667 CA 1.760 16 residues pruned to eliminate duplicates Z: 47 36.359 2.180 0.938 0.457 0.891 0.630 CB 1.487 47 residues pruned to eliminate duplicates Z: 7 2.240 1.537 0.541 0.459 0.667 0.500 CB 0.604 7 residues pruned to eliminate duplicates Z: 38 24.763 1.995 0.721 0.479 0.838 0.568 CB 1.446 58 residues pruned to eliminate duplicates Z: 10 13.919 2.150 0.874 0.312 0.889 0.222 CA 1.595 10 residues pruned to eliminate duplicates Z: 28 28.026 2.231 0.646 0.423 0.926 0.481 CB 1.719 28 residues pruned to eliminate duplicates Z: 15 14.586 1.999 1.446 0.355 0.714 0.571 CB 1.306 15 residues pruned to eliminate duplicates Z: 22 8.487 1.633 0.318 0.407 0.810 0.524 CB 1.171 11 residues pruned to eliminate duplicates Z: 9 9.093 1.951 0.437 0.268 1.000 0.250 CB 1.492 9 residues pruned to eliminate duplicates Z: 43 38.559 2.242 0.886 0.520 0.905 0.643 CB 1.525 43 residues pruned to eliminate duplicates Z: 24 34.553 2.167 1.358 0.452 0.826 0.696 CB 1.792 24 residues pruned to eliminate duplicates Z: 35 25.052 2.150 0.779 0.487 0.853 0.588 CB 1.334 35 residues pruned to eliminate duplicates Z: 20 11.234 1.793 0.354 0.527 0.895 0.684 CB 1.156 23 residues pruned to eliminate duplicates Z: 30 21.861 1.926 0.752 0.410 0.862 0.448 CB 1.534 30 residues pruned to eliminate duplicates Z: 24 26.050 2.185 0.729 0.521 0.870 0.696 CB 1.620 24 residues pruned to eliminate duplicates Z: 29 24.354 2.023 0.534 0.464 0.964 0.679 CB 1.595 29 residues pruned to eliminate duplicates Z: 32 21.009 2.008 0.494 0.430 0.903 0.645 CB 1.497 32 residues pruned to eliminate duplicates Z: 13 6.294 1.700 0.641 0.293 0.667 0.333 CB 1.231 13 residues pruned to eliminate duplicates Z: 9 28.568 2.098 1.510 0.721 0.875 0.750 C 1.795 9 residues pruned to eliminate duplicates Z: 23 15.337 1.873 0.477 0.411 0.955 0.773 CB 1.359 23 residues pruned to eliminate duplicates Z: 25 22.352 2.087 0.548 0.510 0.875 0.667 CB 1.598 25 residues pruned to eliminate duplicates Z: 45 32.105 2.095 0.578 0.436 0.977 0.636 CB 1.600 46 residues pruned to eliminate duplicates Z: 7 17.198 2.063 0.728 0.760 1.000 0.833 CA 1.563 7 residues pruned to eliminate duplicates Z: 48 39.257 2.142 0.953 0.505 0.915 0.617 CB 1.489 48 residues pruned to eliminate duplicates Z: 21 34.752 2.533 0.699 0.405 1.000 0.600 CB 1.996 21 residues pruned to eliminate duplicates Z: 45 40.059 2.207 0.931 0.491 0.932 0.636 CB 1.535 48 residues pruned to eliminate duplicates Z: 25 29.214 2.217 0.880 0.528 0.833 0.708 CB 1.670 25 residues pruned to eliminate duplicates Z: 22 9.655 1.750 0.336 0.550 0.857 0.667 CB 1.001 21 residues pruned to eliminate duplicates Z: 8 27.234 2.270 1.570 0.675 0.857 0.714 N 1.752 Z: 45 28.654 2.014 0.574 0.441 0.932 0.614 CB 1.555 45 residues pruned to eliminate duplicates Z: 20 13.824 1.850 0.429 0.561 0.947 0.737 CB 1.193 21 residues pruned to eliminate duplicates Z: 16 26.977 2.237 0.734 0.607 0.867 0.733 CA 1.872 16 residues pruned to eliminate duplicates Z: 13 27.736 2.022 1.315 0.500 1.000 0.583 C 1.710 13 residues pruned to eliminate duplicates Z: 10 7.056 1.844 0.428 0.362 1.000 0.556 CB 1.036 10 residues pruned to eliminate duplicates Z: 33 43.382 2.412 0.793 0.468 1.000 0.719 CB 1.833 33 residues pruned to eliminate duplicates Z: 46 29.453 2.017 0.548 0.470 0.956 0.622 CB 1.517 46 residues pruned to eliminate duplicates Z: 45 34.064 2.101 0.584 0.445 1.000 0.614 CB 1.633 45 residues pruned to eliminate duplicates Z: 6 3.492 1.638 1.415 0.601 0.800 0.800 CB 0.448 Z: 8 17.936 1.974 1.301 0.618 0.857 0.714 CA 1.556 5 residues pruned to eliminate duplicates Z: 44 34.543 2.128 0.653 0.446 1.000 0.651 CB 1.582 44 residues pruned to eliminate duplicates Z: 12 20.441 1.978 1.043 0.575 0.909 0.636 CB 1.561 Z: 7 2.296 1.370 0.347 0.249 0.667 0.500 C 1.018 3 residues pruned to eliminate duplicates Z: 27 24.242 2.087 0.922 0.558 0.808 0.615 CB 1.387 26 residues pruned to eliminate duplicates Z: 12 20.301 2.428 0.789 0.415 0.909 0.727 CA 1.694 12 residues pruned to eliminate duplicates Z: 25 30.611 2.215 0.827 0.592 0.917 0.750 CB 1.542 24 residues pruned to eliminate duplicates Z: 8 15.234 1.828 1.032 0.725 1.000 0.857 CA 1.266 7 residues pruned to eliminate duplicates Z: 33 31.168 2.318 0.683 0.349 0.906 0.562 CB 1.835 33 residues pruned to eliminate duplicates Z: 42 30.627 2.064 0.485 0.489 0.951 0.683 CB 1.659 42 residues pruned to eliminate duplicates Z: 17 22.241 2.202 0.521 0.484 1.000 0.875 CB 1.688 17 residues pruned to eliminate duplicates 8 1.847 1.369 0.348 0.413 0.714 0.143 CB 0.581 ? Z: 15 25.461 2.142 0.867 0.530 0.857 0.643 C 1.927 15 residues pruned to eliminate duplicates Z: 10 4.729 1.600 0.200 0.422 1.000 0.667 CB 0.891 10 residues pruned to eliminate duplicates Z: 23 15.642 1.807 0.529 0.451 0.955 0.500 CB 1.329 23 residues pruned to eliminate duplicates Z: 7 6.829 1.711 0.175 0.612 1.000 1.000 CB 1.246 7 residues pruned to eliminate duplicates Z: 37 29.422 2.044 0.569 0.495 0.972 0.583 CB 1.581 37 residues pruned to eliminate duplicates Z: 39 43.134 2.210 1.083 0.515 0.921 0.737 CB 1.626 39 residues pruned to eliminate duplicates Z: 33 22.177 2.087 0.505 0.362 0.938 0.656 CB 1.545 33 residues pruned to eliminate duplicates Z: 13 11.154 1.866 0.709 0.512 0.750 0.500 CB 1.330 13 residues pruned to eliminate duplicates Z: 6 6.946 1.709 0.622 0.536 0.800 0.600 N 1.352 5 residues pruned to eliminate duplicates Z: 18 22.673 2.403 0.719 0.291 0.882 0.588 CA 1.907 18 residues pruned to eliminate duplicates Z: 12 5.262 1.883 0.449 0.311 0.727 0.455 CB 0.986 12 residues pruned to eliminate duplicates Z: 47 29.967 2.030 0.570 0.421 0.978 0.543 CB 1.538 47 residues pruned to eliminate duplicates Z: 35 19.902 2.000 0.368 0.356 0.971 0.618 CB 1.502 35 residues pruned to eliminate duplicates Z: 7 6.483 1.678 0.379 0.545 0.833 0.667 CB 1.314 7 residues pruned to eliminate duplicates Z: 7 5.118 1.716 0.007 0.530 0.833 0.500 C 1.409 Z: 29 27.026 2.184 0.780 0.467 0.857 0.714 CB 1.585 29 residues pruned to eliminate duplicates Z: 33 38.784 2.422 0.743 0.451 0.906 0.625 CA 1.885 33 residues pruned to eliminate duplicates Z: 20 29.144 2.148 1.110 0.551 0.842 0.579 CB 1.667 20 residues pruned to eliminate duplicates Z: 38 24.907 2.084 0.772 0.387 0.811 0.432 CB 1.542 38 residues pruned to eliminate duplicates Z: 38 31.525 2.066 0.533 0.511 1.000 0.703 CB 1.618 38 residues pruned to eliminate duplicates Z: 15 29.711 2.302 1.165 0.527 0.857 0.571 CA 1.809 15 residues pruned to eliminate duplicates Z: 7 4.522 1.273 0.752 0.408 0.833 0.667 C 1.093 Z: 18 17.952 2.001 0.683 0.397 0.882 0.588 CB 1.634 18 residues pruned to eliminate duplicates Z: 20 15.374 1.897 0.726 0.521 0.789 0.632 CB 1.336 24 residues pruned to eliminate duplicates Z: 6 5.750 1.792 0.311 0.810 0.600 0.600 CB 1.393 6 residues pruned to eliminate duplicates Z: 29 48.436 2.365 1.311 0.507 0.857 0.643 CB 1.940 29 residues pruned to eliminate duplicates Z: 64 48.794 2.201 1.042 0.518 0.873 0.651 CB 1.539 64 residues pruned to eliminate duplicates Z: 22 10.699 1.777 0.429 0.548 0.857 0.619 CB 1.023 22 residues pruned to eliminate duplicates Z: 8 2.983 1.475 0.667 0.322 0.714 0.429 CB 0.781 Z: 9 7.275 1.715 0.658 0.301 1.000 0.375 CB 1.130 8 residues pruned to eliminate duplicates Z: 11 4.621 1.499 0.441 0.243 0.900 0.500 CB 1.012 11 residues pruned to eliminate duplicates Z: 12 18.838 1.980 0.679 0.609 0.909 0.818 CA 1.694 12 residues pruned to eliminate duplicates Z: 6 5.715 1.556 0.554 0.556 1.000 0.800 CB 1.001 5 residues pruned to eliminate duplicates Z: 43 27.049 2.045 0.536 0.402 0.976 0.548 CB 1.510 44 residues pruned to eliminate duplicates Z: 12 16.506 1.948 0.646 0.514 1.000 0.364 CB 1.530 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 31 38.261 2.283 1.105 0.479 0.867 0.633 CB 1.712 31 residues pruned to eliminate duplicates Z: 13 23.403 2.196 1.455 0.348 0.833 0.667 CA 1.774 13 residues pruned to eliminate duplicates Z: 32 30.821 2.263 1.203 0.363 0.774 0.452 CB 1.661 32 residues pruned to eliminate duplicates Z: 30 33.472 2.130 1.248 0.446 0.897 0.621 CB 1.530 30 residues pruned to eliminate duplicates Z: 24 36.326 2.330 1.247 0.462 0.870 0.652 CB 1.729 24 residues pruned to eliminate duplicates Z: 31 39.234 2.308 1.283 0.411 0.833 0.533 CB 1.791 31 residues pruned to eliminate duplicates Z: 24 37.707 2.426 1.315 0.402 0.783 0.522 CA 1.982 24 residues pruned to eliminate duplicates Z: 31 29.193 2.101 1.102 0.433 0.800 0.567 CB 1.617 31 residues pruned to eliminate duplicates Z: 57 41.627 2.180 0.950 0.466 0.875 0.607 CB 1.548 57 residues pruned to eliminate duplicates Z: 47 40.104 2.187 1.010 0.480 0.913 0.652 CB 1.504 47 residues pruned to eliminate duplicates Z: 51 45.375 2.291 0.972 0.507 0.880 0.540 CB 1.602 51 residues pruned to eliminate duplicates Z: 47 37.731 2.196 0.959 0.469 0.891 0.609 CB 1.498 47 residues pruned to eliminate duplicates Z: 46 38.659 2.206 0.969 0.467 0.911 0.556 CB 1.506 46 residues pruned to eliminate duplicates Z: 23 23.355 2.145 1.166 0.368 0.818 0.591 CB 1.510 23 residues pruned to eliminate duplicates Z: 33 26.085 2.170 0.706 0.516 0.875 0.656 CB 1.400 33 residues pruned to eliminate duplicates Z: 22 12.553 1.967 0.350 0.444 0.762 0.381 CB 1.435 22 residues pruned to eliminate duplicates Z: 24 37.719 2.274 1.368 0.490 0.870 0.652 CB 1.697 24 residues pruned to eliminate duplicates Z: 48 37.764 2.169 0.992 0.459 0.894 0.681 CB 1.488 48 residues pruned to eliminate duplicates Z: 45 36.672 2.206 0.838 0.462 0.909 0.636 CB 1.559 45 residues pruned to eliminate duplicates Z: 10 16.394 2.101 0.717 0.620 0.889 0.556 CA 1.522 10 residues pruned to eliminate duplicates Z: 27 22.790 2.123 0.653 0.451 0.846 0.654 CB 1.583 27 residues pruned to eliminate duplicates Z: 40 39.984 2.324 0.909 0.520 0.897 0.692 CB 1.576 40 residues pruned to eliminate duplicates Z: 25 24.578 2.190 0.776 0.503 0.833 0.583 CB 1.543 25 residues pruned to eliminate duplicates Z: 24 29.919 2.255 0.911 0.553 0.870 0.652 CB 1.581 24 residues pruned to eliminate duplicates Z: 25 25.961 2.205 0.830 0.494 0.833 0.625 CB 1.587 25 residues pruned to eliminate duplicates Z: 25 23.897 2.217 0.737 0.518 0.833 0.583 CB 1.492 25 residues pruned to eliminate duplicates Z: 24 27.919 2.216 0.670 0.536 0.913 0.609 CB 1.663 24 residues pruned to eliminate duplicates Z: 41 41.908 2.228 0.928 0.550 0.850 0.600 CB 1.728 41 residues pruned to eliminate duplicates Z: 25 24.832 2.178 0.647 0.494 0.917 0.625 CB 1.551 25 residues pruned to eliminate duplicates Z: 34 32.923 2.188 0.859 0.510 0.848 0.636 CB 1.645 34 residues pruned to eliminate duplicates Z: 29 28.523 2.185 0.724 0.489 0.929 0.536 CB 1.558 29 residues pruned to eliminate duplicates Z: 26 27.592 2.163 0.732 0.515 0.960 0.600 CB 1.512 26 residues pruned to eliminate duplicates Z: 46 39.436 2.203 0.934 0.510 0.911 0.667 CB 1.499 46 residues pruned to eliminate duplicates Z: 38 34.589 2.277 0.947 0.455 0.865 0.622 CB 1.552 38 residues pruned to eliminate duplicates Z: 25 30.370 2.216 0.850 0.528 0.875 0.708 CB 1.682 25 residues pruned to eliminate duplicates Z: 24 27.531 2.210 0.857 0.522 0.870 0.696 CB 1.574 24 residues pruned to eliminate duplicates Z: 25 29.327 2.333 0.529 0.526 0.958 0.667 CB 1.707 25 residues pruned to eliminate duplicates Z: 33 26.872 2.165 0.831 0.475 0.812 0.594 CB 1.513 33 residues pruned to eliminate duplicates Z: 25 32.483 2.244 0.817 0.590 0.958 0.708 CB 1.557 25 residues pruned to eliminate duplicates Z: 43 31.601 2.174 0.701 0.428 0.833 0.548 CB 1.705 43 residues pruned to eliminate duplicates Z: 51 36.559 2.158 0.904 0.471 0.900 0.620 CB 1.440 51 residues pruned to eliminate duplicates Z: 18 23.222 2.232 0.768 0.478 0.824 0.529 CB 1.772 18 residues pruned to eliminate duplicates Z: 15 19.268 1.944 1.012 0.480 0.857 0.643 CB 1.567 15 residues pruned to eliminate duplicates Z: 10 24.403 2.119 1.198 0.444 1.000 0.778 CA 1.851 10 residues pruned to eliminate duplicates Z: 11 16.487 2.207 0.907 0.477 0.800 0.700 CA 1.585 11 residues pruned to eliminate duplicates Z: 13 20.601 2.141 1.132 0.442 0.833 0.583 CB 1.660 13 residues pruned to eliminate duplicates Z: 15 18.586 2.188 0.986 0.376 0.786 0.571 CB 1.660 15 residues pruned to eliminate duplicates Z: 18 26.539 2.205 1.170 0.432 0.824 0.471 CA 1.752 18 residues pruned to eliminate duplicates Z: 18 28.244 2.172 1.233 0.532 0.824 0.647 CB 1.661 18 residues pruned to eliminate duplicates Z: 15 15.444 2.129 0.947 0.359 0.714 0.429 CA 1.623 15 residues pruned to eliminate duplicates Z: 15 22.240 2.164 0.882 0.446 0.857 0.714 CA 1.800 15 residues pruned to eliminate duplicates Z: 14 22.349 2.178 1.052 0.430 0.846 0.462 CB 1.762 14 residues pruned to eliminate duplicates Z: 14 18.185 2.297 0.948 0.399 0.769 0.615 CB 1.629 14 residues pruned to eliminate duplicates Z: 17 15.873 2.009 0.922 0.390 0.688 0.438 N 1.680 17 residues pruned to eliminate duplicates Z: 16 22.273 2.056 1.164 0.498 0.733 0.533 CB 1.766 16 residues pruned to eliminate duplicates Z: 31 42.065 2.536 0.764 0.399 0.967 0.633 CB 1.975 31 residues pruned to eliminate duplicates Z: 32 41.333 2.492 0.749 0.398 0.968 0.581 CB 1.960 32 residues pruned to eliminate duplicates Z: 33 35.882 2.408 0.778 0.376 0.906 0.562 CA 1.867 33 residues pruned to eliminate duplicates Z: 33 37.718 2.456 0.839 0.365 0.906 0.594 CA 1.884 33 residues pruned to eliminate duplicates Z: 32 37.719 2.500 0.704 0.382 0.935 0.613 CA 1.927 32 residues pruned to eliminate duplicates Z: 33 36.418 2.433 0.729 0.401 0.906 0.625 CA 1.873 33 residues pruned to eliminate duplicates Z: 33 36.379 2.446 0.704 0.374 0.938 0.625 CB 1.883 33 residues pruned to eliminate duplicates Z: 29 37.624 2.486 0.710 0.410 0.964 0.679 CA 1.906 29 residues pruned to eliminate duplicates Z: 34 28.454 2.303 0.563 0.385 0.909 0.515 CB 1.710 34 residues pruned to eliminate duplicates Z: 33 36.791 2.429 0.788 0.383 0.938 0.656 CB 1.809 33 residues pruned to eliminate duplicates Z: 22 23.348 2.406 0.554 0.391 0.905 0.476 CB 1.691 22 residues pruned to eliminate duplicates Z: 28 35.014 2.526 0.600 0.428 0.926 0.704 CA 1.941 28 residues pruned to eliminate duplicates Z: 30 35.577 2.432 0.694 0.395 0.966 0.655 CA 1.855 30 residues pruned to eliminate duplicates Z: 34 35.420 2.373 0.807 0.368 0.909 0.606 CA 1.822 34 residues pruned to eliminate duplicates Z: 33 32.163 2.395 0.787 0.318 0.875 0.531 CB 1.855 33 residues pruned to eliminate duplicates Z: 33 40.382 2.447 0.793 0.410 0.938 0.656 CA 1.909 33 residues pruned to eliminate duplicates Z: 32 42.957 2.465 0.772 0.413 1.000 0.677 CB 1.935 32 residues pruned to eliminate duplicates Z: 33 42.303 2.449 0.839 0.415 0.969 0.500 CB 1.873 33 residues pruned to eliminate duplicates Z: 29 38.446 2.462 0.747 0.445 0.929 0.643 CB 1.924 29 residues pruned to eliminate duplicates Z: 33 37.095 2.360 0.750 0.401 0.969 0.625 CB 1.820 33 residues pruned to eliminate duplicates Z: 33 37.334 2.411 0.769 0.398 0.938 0.625 CB 1.839 33 residues pruned to eliminate duplicates Z: 33 42.382 2.452 0.875 0.422 0.938 0.625 CA 1.885 33 residues pruned to eliminate duplicates Z: 33 43.967 2.445 0.906 0.426 0.938 0.594 CA 1.921 33 residues pruned to eliminate duplicates Z: 32 43.733 2.500 0.793 0.444 0.968 0.581 CA 1.919 32 residues pruned to eliminate duplicates Z: 29 38.695 2.465 0.732 0.431 0.964 0.714 CA 1.909 29 residues pruned to eliminate duplicates Z: 33 41.742 2.440 0.785 0.422 0.969 0.625 CB 1.897 33 residues pruned to eliminate duplicates Z: 28 42.502 2.475 0.929 0.488 0.926 0.741 CA 1.873 28 residues pruned to eliminate duplicates Z: 33 43.855 2.437 0.879 0.438 0.969 0.688 CB 1.863 33 residues pruned to eliminate duplicates Z: 33 40.774 2.441 0.857 0.431 0.906 0.719 CA 1.884 33 residues pruned to eliminate duplicates Z: 33 44.596 2.462 0.926 0.435 0.938 0.594 CA 1.897 33 residues pruned to eliminate duplicates Z: 22 9.876 1.706 0.302 0.534 0.905 0.619 CB 1.038 22 residues pruned to eliminate duplicates Z: 13 9.567 1.896 0.350 0.496 0.917 0.750 CB 1.182 13 residues pruned to eliminate duplicates Z: 6 3.634 1.541 0.332 0.589 0.800 0.600 CB 0.908 6 residues pruned to eliminate duplicates Z: 21 9.401 1.828 0.300 0.493 0.850 0.700 CB 1.047 21 residues pruned to eliminate duplicates Z: 22 11.106 1.799 0.440 0.521 0.857 0.667 CB 1.069 22 residues pruned to eliminate duplicates Z: 21 10.797 1.806 0.336 0.508 0.900 0.700 CB 1.103 21 residues pruned to eliminate duplicates Z: 21 12.582 1.816 0.425 0.576 0.900 0.750 CB 1.122 21 residues pruned to eliminate duplicates Z: 22 8.793 1.643 0.389 0.480 0.857 0.524 CB 1.001 22 residues pruned to eliminate duplicates Z: 20 10.832 1.842 0.409 0.484 0.895 0.632 CB 1.087 20 residues pruned to eliminate duplicates Z: 22 21.075 2.048 1.068 0.451 0.905 0.667 CB 1.262 21 residues pruned to eliminate duplicates Z: 6 6.133 1.637 1.290 0.246 0.800 0.000 C 1.227 6 residues pruned to eliminate duplicates Z: 21 18.709 2.096 0.880 0.419 0.900 0.750 CB 1.285 21 residues pruned to eliminate duplicates Z: 11 15.271 2.178 0.953 0.373 0.900 0.600 CB 1.445 11 residues pruned to eliminate duplicates Z: 21 16.774 2.094 0.845 0.395 0.800 0.700 CB 1.356 21 residues pruned to eliminate duplicates Z: 25 16.759 1.946 0.990 0.434 0.792 0.625 CB 1.195 25 residues pruned to eliminate duplicates Z: 21 17.354 2.072 0.736 0.402 0.900 0.550 CB 1.329 21 residues pruned to eliminate duplicates Z: 8 9.176 1.682 0.841 0.525 1.000 0.286 CB 1.093 8 residues pruned to eliminate duplicates Z: 13 17.641 2.185 0.898 0.430 0.750 0.667 CA 1.760 13 residues pruned to eliminate duplicates Z: 25 22.532 1.951 0.875 0.433 0.833 0.667 CB 1.616 26 residues pruned to eliminate duplicates Z: 7 2.919 1.486 0.685 0.389 1.000 0.500 CB 0.536 7 residues pruned to eliminate duplicates Z: 46 29.095 2.085 0.476 0.425 0.956 0.644 CB 1.594 46 residues pruned to eliminate duplicates Z: 49 29.900 2.044 0.570 0.437 0.958 0.625 CB 1.498 49 residues pruned to eliminate duplicates Z: 33 20.562 2.115 0.364 0.360 0.938 0.562 CB 1.563 33 residues pruned to eliminate duplicates Z: 36 22.290 2.008 0.482 0.372 0.971 0.657 CB 1.494 36 residues pruned to eliminate duplicates Z: 9 9.767 1.704 0.415 0.530 1.000 0.750 CB 1.390 9 residues pruned to eliminate duplicates Z: 43 26.287 2.063 0.553 0.382 0.952 0.595 CB 1.508 43 residues pruned to eliminate duplicates Z: 47 29.501 2.081 0.558 0.404 0.957 0.609 CB 1.552 47 residues pruned to eliminate duplicates Z: 32 23.552 2.149 0.469 0.360 0.968 0.581 CB 1.610 33 residues pruned to eliminate duplicates Z: 6 7.991 1.636 0.680 0.779 0.800 0.600 C 1.270 6 residues pruned to eliminate duplicates Z: 33 23.058 2.116 0.509 0.367 0.938 0.719 CB 1.572 33 residues pruned to eliminate duplicates Z: 45 28.663 2.111 0.476 0.413 0.955 0.636 CB 1.592 45 residues pruned to eliminate duplicates Z: 41 29.445 2.115 0.514 0.414 1.000 0.650 CB 1.591 41 residues pruned to eliminate duplicates Z: 36 32.063 2.134 0.567 0.514 1.000 0.686 CB 1.599 36 residues pruned to eliminate duplicates Z: 46 32.091 2.101 0.572 0.436 1.000 0.622 CB 1.547 46 residues pruned to eliminate duplicates Z: 44 31.242 2.107 0.532 0.410 0.977 0.581 CB 1.660 44 residues pruned to eliminate duplicates Z: 45 29.257 2.104 0.509 0.412 0.955 0.568 CB 1.595 45 residues pruned to eliminate duplicates Z: 24 24.694 2.150 0.618 0.431 0.957 0.696 CB 1.662 24 residues pruned to eliminate duplicates Z: 45 33.872 2.118 0.618 0.434 0.977 0.545 CB 1.632 45 residues pruned to eliminate duplicates Z: 32 30.026 2.056 0.691 0.498 0.968 0.613 CB 1.606 32 residues pruned to eliminate duplicates Z: 33 20.190 2.084 0.572 0.309 0.875 0.625 CB 1.539 33 residues pruned to eliminate duplicates Z: 42 31.906 2.127 0.546 0.413 1.000 0.585 CB 1.661 42 residues pruned to eliminate duplicates Z: 45 30.246 2.102 0.538 0.424 0.977 0.614 CB 1.562 45 residues pruned to eliminate duplicates Z: 45 30.387 2.084 0.594 0.422 0.955 0.591 CB 1.567 45 residues pruned to eliminate duplicates Z: 45 28.856 2.028 0.618 0.410 0.932 0.614 CB 1.563 45 residues pruned to eliminate duplicates Z: 46 29.961 2.061 0.524 0.419 0.978 0.622 CB 1.583 46 residues pruned to eliminate duplicates Z: 46 31.955 2.073 0.573 0.432 1.000 0.644 CB 1.567 46 residues pruned to eliminate duplicates Z: 16 15.893 1.873 0.519 0.497 0.933 0.600 CA 1.550 16 residues pruned to eliminate duplicates Z: 16 19.743 1.972 0.717 0.488 0.933 0.667 CB 1.632 16 residues pruned to eliminate duplicates Z: 12 19.271 2.029 0.917 0.603 0.818 0.727 CA 1.655 12 residues pruned to eliminate duplicates Z: 50 37.408 2.088 0.696 0.463 0.959 0.653 CB 1.633 50 residues pruned to eliminate duplicates Z: 45 31.494 2.091 0.558 0.429 1.000 0.614 CB 1.568 45 residues pruned to eliminate duplicates Z: 43 28.650 2.086 0.589 0.403 0.929 0.524 CB 1.591 43 residues pruned to eliminate duplicates Z: 46 31.545 2.085 0.560 0.411 1.000 0.578 CB 1.588 46 residues pruned to eliminate duplicates Z: 45 31.742 2.103 0.556 0.440 0.977 0.682 CB 1.592 45 residues pruned to eliminate duplicates Z: 47 30.246 2.068 0.520 0.432 1.000 0.522 CB 1.522 47 residues pruned to eliminate duplicates Z: 37 29.273 2.095 0.554 0.462 0.972 0.694 CB 1.602 37 residues pruned to eliminate duplicates 162 residues left after pruning, divided into chains as follows: A: 7 B: 51 C: 29 D: 22 E: 53 CC for partial structure against native data = 38.25 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.502, Connect. = 0.789 for dens.mod. cycle 1 = 0.300, Contrast = 0.568, Connect. = 0.811 for dens.mod. cycle 2 = 0.300, Contrast = 0.663, Connect. = 0.835 for dens.mod. cycle 3 = 0.300, Contrast = 0.665, Connect. = 0.837 for dens.mod. cycle 4 = 0.300, Contrast = 0.671, Connect. = 0.838 for dens.mod. cycle 5 = 0.300, Contrast = 0.674, Connect. = 0.840 for dens.mod. cycle 6 = 0.300, Contrast = 0.677, Connect. = 0.841 for dens.mod. cycle 7 = 0.300, Contrast = 0.679, Connect. = 0.842 for dens.mod. cycle 8 = 0.300, Contrast = 0.680, Connect. = 0.843 for dens.mod. cycle 9 = 0.300, Contrast = 0.682, Connect. = 0.844 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1180 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 233 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 24.496 2.233 1.282 0.525 0.800 0.700 CB 1.854 B: 6 14.517 2.360 0.383 0.842 0.800 0.800 CA 1.854 C: 46 37.803 2.187 1.003 0.487 0.889 0.689 CB 1.467 D: 8 10.846 2.027 0.499 0.781 0.714 0.429 CA 1.475 6 residues pruned to eliminate duplicates E: 54 42.823 2.125 0.790 0.472 0.981 0.585 CB 1.623 F: 43 41.629 2.238 1.043 0.501 0.905 0.643 CB 1.551 46 residues pruned to eliminate duplicates G: 36 31.344 2.213 0.744 0.428 0.886 0.571 CB 1.671 19 residues pruned to eliminate duplicates H: 25 25.584 2.132 0.693 0.469 0.917 0.500 CB 1.629 25 residues pruned to eliminate duplicates I: 44 37.056 2.200 0.798 0.557 0.884 0.605 CB 1.529 69 residues pruned to eliminate duplicates J: 43 34.002 2.135 0.570 0.432 1.000 0.619 CB 1.679 43 residues pruned to eliminate duplicates K: 10 17.010 2.012 0.961 0.602 0.778 0.667 CB 1.677 L: 9 13.912 2.036 0.679 0.604 0.750 0.750 CB 1.739 9 residues pruned to eliminate duplicates M: 11 24.300 2.215 1.356 0.542 0.800 0.700 N 1.766 11 residues pruned to eliminate duplicates N: 49 35.375 2.121 0.991 0.450 0.896 0.625 CB 1.420 44 residues pruned to eliminate duplicates O: 16 28.451 2.210 1.038 0.502 0.933 0.733 CB 1.744 16 residues pruned to eliminate duplicates P: 23 31.796 2.295 0.807 0.610 0.955 0.727 CB 1.543 23 residues pruned to eliminate duplicates Q: 42 38.122 2.233 1.048 0.497 0.878 0.610 CB 1.487 42 residues pruned to eliminate duplicates R: 15 15.748 1.876 0.737 0.507 0.929 0.500 CB 1.381 13 residues pruned to eliminate duplicates S: 45 32.475 2.122 0.520 0.426 0.977 0.591 CB 1.678 45 residues pruned to eliminate duplicates T: 22 20.734 2.054 0.887 0.439 0.905 0.714 CB 1.374 U: 11 18.151 2.536 0.527 0.384 0.900 0.800 CA 1.863 V: 33 31.727 2.313 0.717 0.404 0.875 0.562 CB 1.785 11 residues pruned to eliminate duplicates W: 33 24.631 2.314 0.559 0.309 0.844 0.500 CB 1.768 33 residues pruned to eliminate duplicates X: 25 25.903 2.202 0.735 0.553 0.875 0.625 CB 1.502 25 residues pruned to eliminate duplicates Y: 15 11.444 1.998 0.559 0.455 0.714 0.429 CB 1.439 15 residues pruned to eliminate duplicates Z: 21 18.270 2.081 0.748 0.417 0.850 0.650 CB 1.442 21 residues pruned to eliminate duplicates Z: 9 8.629 1.923 1.274 0.370 0.625 0.375 CB 1.283 9 residues pruned to eliminate duplicates Z: 28 40.767 2.493 0.777 0.462 1.000 0.667 CA 1.841 30 residues pruned to eliminate duplicates Z: 34 26.893 2.150 0.817 0.551 0.818 0.636 CB 1.393 34 residues pruned to eliminate duplicates Z: 11 19.586 2.218 1.292 0.404 0.900 0.600 CB 1.497 11 residues pruned to eliminate duplicates Z: 6 13.245 2.237 0.510 0.785 0.800 0.400 CA 1.706 6 residues pruned to eliminate duplicates Z: 11 11.861 1.933 0.632 0.427 0.800 0.500 CB 1.603 11 residues pruned to eliminate duplicates Z: 33 39.144 2.402 0.799 0.431 0.938 0.656 CA 1.835 32 residues pruned to eliminate duplicates Z: 10 24.273 2.236 0.572 0.753 1.000 0.889 CA 1.837 10 residues pruned to eliminate duplicates Z: 10 25.842 2.405 1.075 0.603 0.889 0.667 CA 1.760 12 residues pruned to eliminate duplicates Z: 30 26.823 2.304 0.710 0.347 0.828 0.483 CA 1.804 27 residues pruned to eliminate duplicates Z: 23 20.450 2.155 0.951 0.408 0.818 0.500 CB 1.395 23 residues pruned to eliminate duplicates Z: 14 24.966 2.279 1.337 0.435 0.846 0.615 CB 1.643 17 residues pruned to eliminate duplicates Z: 10 25.140 2.202 1.086 0.645 0.889 0.778 CA 1.792 9 residues pruned to eliminate duplicates Z: 11 15.790 1.981 1.025 0.435 0.800 0.500 CB 1.663 11 residues pruned to eliminate duplicates Z: 17 29.598 2.158 1.125 0.582 0.875 0.625 N 1.704 17 residues pruned to eliminate duplicates Z: 31 47.264 2.477 0.911 0.471 1.000 0.667 CB 1.879 35 residues pruned to eliminate duplicates Z: 46 27.000 2.060 0.474 0.365 0.978 0.578 CB 1.567 46 residues pruned to eliminate duplicates Z: 11 29.395 2.301 1.497 0.613 0.900 0.800 CA 1.616 11 residues pruned to eliminate duplicates Z: 48 30.286 2.088 0.529 0.416 0.979 0.638 CB 1.544 48 residues pruned to eliminate duplicates Z: 33 38.478 2.348 0.786 0.415 0.969 0.688 CA 1.831 33 residues pruned to eliminate duplicates Z: 32 39.260 2.424 0.783 0.445 0.935 0.613 CB 1.845 32 residues pruned to eliminate duplicates Z: 10 24.658 2.239 0.855 0.672 1.000 0.889 CA 1.688 10 residues pruned to eliminate duplicates Z: 22 32.750 2.307 1.002 0.514 0.762 0.619 CB 2.003 22 residues pruned to eliminate duplicates Z: 6 8.118 2.155 0.564 0.414 0.800 0.600 CA 1.473 6 residues pruned to eliminate duplicates Z: 16 32.181 2.306 1.218 0.622 0.867 0.600 CB 1.671 23 residues pruned to eliminate duplicates Z: 12 12.592 2.008 0.915 0.472 0.818 0.636 CB 1.241 12 residues pruned to eliminate duplicates Z: 8 18.302 2.035 1.161 0.601 0.857 0.857 CA 1.666 8 residues pruned to eliminate duplicates Z: 16 23.354 2.286 1.230 0.442 0.800 0.600 CB 1.570 16 residues pruned to eliminate duplicates Z: 46 32.220 2.088 0.577 0.453 0.956 0.644 CB 1.602 46 residues pruned to eliminate duplicates Z: 6 9.517 1.822 0.142 0.845 1.000 0.800 CA 1.520 6 residues pruned to eliminate duplicates Z: 25 25.759 2.118 0.817 0.536 0.875 0.583 CB 1.507 25 residues pruned to eliminate duplicates Z: 8 14.209 1.963 0.781 0.593 0.857 0.714 CA 1.640 8 residues pruned to eliminate duplicates Z: 21 21.859 2.228 0.687 0.507 0.850 0.600 CB 1.519 21 residues pruned to eliminate duplicates Z: 45 33.770 2.115 0.568 0.451 1.000 0.636 CB 1.614 45 residues pruned to eliminate duplicates Z: 11 11.275 1.763 0.642 0.603 0.800 0.600 CA 1.396 11 residues pruned to eliminate duplicates Z: 33 32.586 2.242 0.799 0.453 0.906 0.625 CB 1.654 22 residues pruned to eliminate duplicates Z: 20 28.328 2.231 0.995 0.506 0.842 0.526 CB 1.724 20 residues pruned to eliminate duplicates Z: 7 7.067 1.995 0.182 0.587 1.000 0.667 CB 1.126 7 residues pruned to eliminate duplicates Z: 10 15.304 2.121 0.640 0.586 0.889 0.667 CB 1.518 10 residues pruned to eliminate duplicates Z: 39 26.577 2.130 0.728 0.322 0.868 0.526 CB 1.642 32 residues pruned to eliminate duplicates Z: 15 15.923 1.880 1.005 0.499 0.929 0.643 CB 1.217 10 residues pruned to eliminate duplicates Z: 28 34.806 2.375 0.610 0.509 0.963 0.704 CA 1.803 28 residues pruned to eliminate duplicates Z: 14 14.681 1.969 0.944 0.417 0.923 0.538 CB 1.257 14 residues pruned to eliminate duplicates Z: 7 11.314 1.954 0.757 0.736 0.667 0.333 CA 1.634 7 residues pruned to eliminate duplicates Z: 25 26.118 2.176 0.794 0.553 0.833 0.625 CB 1.557 25 residues pruned to eliminate duplicates Z: 44 28.730 2.079 0.424 0.433 0.977 0.651 CB 1.625 44 residues pruned to eliminate duplicates Z: 7 7.642 1.987 0.360 0.406 0.833 0.333 CA 1.528 7 residues pruned to eliminate duplicates Z: 12 18.474 2.203 0.766 0.466 0.818 0.545 N 1.812 12 residues pruned to eliminate duplicates Z: 50 30.045 2.159 0.694 0.389 0.857 0.571 CB 1.540 50 residues pruned to eliminate duplicates Z: 6 8.647 1.663 0.387 0.809 1.000 1.000 C 1.281 6 residues pruned to eliminate duplicates Z: 30 27.533 2.191 0.870 0.475 0.828 0.552 CB 1.546 30 residues pruned to eliminate duplicates Z: 22 21.672 2.016 0.899 0.449 0.905 0.762 CB 1.439 22 residues pruned to eliminate duplicates Z: 6 7.038 2.091 0.383 0.419 1.000 0.400 CB 1.184 6 residues pruned to eliminate duplicates Z: 34 35.051 2.294 0.726 0.451 0.939 0.636 CB 1.725 34 residues pruned to eliminate duplicates Z: 29 25.644 2.021 0.558 0.470 1.000 0.607 CB 1.586 29 residues pruned to eliminate duplicates Z: 14 34.028 2.327 1.157 0.595 0.846 0.769 CA 2.028 14 residues pruned to eliminate duplicates Z: 27 25.641 2.238 0.694 0.386 0.846 0.538 CA 1.769 27 residues pruned to eliminate duplicates Z: 7 7.663 1.742 0.392 0.695 0.833 0.500 CB 1.296 7 residues pruned to eliminate duplicates Z: 45 31.347 2.101 0.533 0.449 0.955 0.705 CB 1.621 45 residues pruned to eliminate duplicates Z: 45 33.004 2.111 0.511 0.452 1.000 0.591 CB 1.638 45 residues pruned to eliminate duplicates Z: 8 9.336 1.852 0.498 0.586 0.857 0.571 CB 1.367 8 residues pruned to eliminate duplicates Z: 11 6.481 1.786 0.587 0.402 0.800 0.400 CB 1.002 11 residues pruned to eliminate duplicates Z: 9 9.876 1.957 0.738 0.487 0.750 0.625 CA 1.386 9 residues pruned to eliminate duplicates Z: 41 24.726 2.101 0.754 0.479 0.800 0.625 CB 1.355 41 residues pruned to eliminate duplicates Z: 7 24.669 2.113 1.018 0.822 1.000 0.833 CA 1.785 7 residues pruned to eliminate duplicates Z: 46 32.328 2.104 0.558 0.426 1.000 0.600 CB 1.588 46 residues pruned to eliminate duplicates Z: 35 23.637 2.050 0.731 0.494 0.853 0.618 CB 1.347 35 residues pruned to eliminate duplicates Z: 44 29.092 2.055 0.594 0.458 0.907 0.558 CB 1.559 44 residues pruned to eliminate duplicates Z: 11 27.313 2.251 1.231 0.588 0.800 0.600 C 1.976 11 residues pruned to eliminate duplicates Z: 23 30.269 2.276 0.831 0.570 0.909 0.636 CB 1.592 23 residues pruned to eliminate duplicates Z: 32 40.373 2.419 0.737 0.432 1.000 0.677 CA 1.852 10 residues pruned to eliminate duplicates Z: 9 17.406 1.789 0.839 0.753 1.000 0.750 N 1.493 9 residues pruned to eliminate duplicates Z: 43 37.787 2.223 0.950 0.513 0.857 0.643 CB 1.550 43 residues pruned to eliminate duplicates Z: 21 9.871 1.675 0.365 0.524 0.900 0.700 CB 1.048 21 residues pruned to eliminate duplicates Z: 26 14.662 1.866 0.351 0.394 0.920 0.640 CB 1.414 26 residues pruned to eliminate duplicates Z: 9 31.375 2.455 1.081 0.606 1.000 0.875 CB 1.964 9 residues pruned to eliminate duplicates Z: 55 54.619 2.311 1.107 0.448 0.907 0.611 CB 1.775 67 residues pruned to eliminate duplicates Z: 20 32.384 2.226 1.015 0.546 0.842 0.632 CB 1.880 20 residues pruned to eliminate duplicates Z: 41 35.632 2.198 0.875 0.502 0.925 0.600 CB 1.474 41 residues pruned to eliminate duplicates Z: 7 22.948 2.194 1.116 0.668 1.000 0.667 C 1.728 8 residues pruned to eliminate duplicates Z: 40 26.006 2.033 0.329 0.466 1.000 0.718 CB 1.595 40 residues pruned to eliminate duplicates Z: 46 29.934 2.076 0.509 0.422 0.956 0.644 CB 1.618 46 residues pruned to eliminate duplicates Z: 45 31.288 2.092 0.569 0.439 0.977 0.568 CB 1.566 45 residues pruned to eliminate duplicates Z: 11 8.958 1.823 0.693 0.379 0.700 0.400 CB 1.492 11 residues pruned to eliminate duplicates Z: 46 35.902 2.162 0.987 0.458 0.889 0.644 CB 1.463 46 residues pruned to eliminate duplicates Z: 20 18.632 2.021 0.810 0.469 0.842 0.579 CB 1.431 20 residues pruned to eliminate duplicates Z: 42 30.048 2.138 0.409 0.445 1.000 0.683 CB 1.648 42 residues pruned to eliminate duplicates Z: 7 10.618 1.663 0.610 0.766 1.000 0.667 C 1.279 7 residues pruned to eliminate duplicates Z: 24 25.495 2.212 0.774 0.494 0.870 0.652 CB 1.567 24 residues pruned to eliminate duplicates Z: 24 27.292 2.305 0.627 0.381 0.957 0.609 CB 1.799 24 residues pruned to eliminate duplicates Z: 14 21.502 1.969 0.960 0.617 0.923 0.769 CB 1.499 13 residues pruned to eliminate duplicates Z: 8 15.209 1.970 0.889 0.601 1.000 0.714 CA 1.403 8 residues pruned to eliminate duplicates Z: 16 17.583 2.242 0.504 0.425 0.933 0.467 CB 1.559 16 residues pruned to eliminate duplicates Z: 16 29.822 2.290 0.909 0.596 0.867 0.733 CB 1.855 16 residues pruned to eliminate duplicates 6 1.499 1.607 -0.085 0.294 0.800 0.600 N 0.718 ? Z: 35 23.422 1.895 0.689 0.520 0.882 0.647 CB 1.394 62 residues pruned to eliminate duplicates Z: 21 31.920 2.235 1.040 0.531 0.850 0.650 CB 1.786 21 residues pruned to eliminate duplicates Z: 6 7.029 1.940 0.193 0.508 1.000 0.600 CB 1.347 6 residues pruned to eliminate duplicates Z: 21 20.107 2.026 0.562 0.427 0.950 0.700 CA 1.613 21 residues pruned to eliminate duplicates Z: 11 5.317 1.814 0.436 0.351 0.700 0.400 CA 1.083 11 residues pruned to eliminate duplicates Z: 7 3.853 1.714 0.288 0.522 0.667 0.500 N 1.046 Z: 42 30.209 2.063 0.419 0.492 1.000 0.732 CB 1.625 42 residues pruned to eliminate duplicates Z: 16 24.218 2.521 0.672 0.286 1.000 0.733 CA 1.887 16 residues pruned to eliminate duplicates Z: 32 39.822 2.342 0.862 0.429 0.968 0.548 CB 1.825 32 residues pruned to eliminate duplicates Z: 35 29.987 2.098 0.547 0.507 0.971 0.676 CB 1.622 35 residues pruned to eliminate duplicates Z: 30 26.580 2.078 0.518 0.473 0.966 0.724 CB 1.665 30 residues pruned to eliminate duplicates Z: 24 23.775 2.131 0.572 0.497 0.913 0.522 CB 1.625 24 residues pruned to eliminate duplicates Z: 24 27.101 2.198 0.861 0.525 0.826 0.652 CB 1.631 24 residues pruned to eliminate duplicates Z: 43 29.161 2.053 0.525 0.401 0.976 0.595 CB 1.634 43 residues pruned to eliminate duplicates Z: 14 16.715 1.917 0.653 0.534 0.846 0.615 CA 1.672 14 residues pruned to eliminate duplicates Z: 34 29.119 2.280 0.647 0.390 0.909 0.636 CB 1.669 34 residues pruned to eliminate duplicates Z: 24 11.187 1.628 0.454 0.507 0.870 0.696 CB 1.126 Z: 6 9.347 2.080 1.114 0.748 1.000 0.800 CB 0.762 Z: 33 26.095 2.203 0.583 0.410 0.875 0.688 CB 1.662 33 residues pruned to eliminate duplicates Z: 35 24.605 2.071 0.447 0.449 0.941 0.676 CB 1.576 35 residues pruned to eliminate duplicates Z: 7 6.692 1.445 0.477 0.702 1.000 0.833 CB 1.065 7 residues pruned to eliminate duplicates Z: 33 42.423 2.341 1.119 0.521 0.844 0.688 CB 1.755 33 residues pruned to eliminate duplicates Z: 36 27.222 2.208 0.772 0.319 0.886 0.514 CB 1.622 36 residues pruned to eliminate duplicates 6 1.812 1.560 0.169 0.258 0.600 0.400 CB 0.976 ? Z: 8 12.849 2.128 0.329 0.633 1.000 0.714 CA 1.516 8 residues pruned to eliminate duplicates Z: 11 6.179 1.632 0.842 0.466 0.800 0.600 N 0.841 Z: 17 30.635 2.184 1.144 0.584 0.875 0.688 CB 1.724 17 residues pruned to eliminate duplicates Z: 29 32.869 2.393 0.633 0.438 0.964 0.750 CA 1.757 29 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 26 23.145 2.123 0.775 0.479 0.800 0.640 CB 1.568 26 residues pruned to eliminate duplicates Z: 24 25.325 2.236 0.762 0.523 0.826 0.652 CB 1.587 24 residues pruned to eliminate duplicates Z: 37 33.362 2.175 0.942 0.514 0.833 0.667 CB 1.557 37 residues pruned to eliminate duplicates Z: 45 37.705 2.206 1.003 0.501 0.864 0.636 CB 1.488 45 residues pruned to eliminate duplicates Z: 15 28.017 2.325 0.899 0.537 0.929 0.643 CB 1.761 15 residues pruned to eliminate duplicates Z: 32 35.377 2.421 0.772 0.379 0.935 0.548 CA 1.802 32 residues pruned to eliminate duplicates Z: 33 35.829 2.394 0.699 0.404 0.938 0.531 CB 1.839 33 residues pruned to eliminate duplicates Z: 33 32.066 2.367 0.659 0.347 0.938 0.594 CB 1.818 33 residues pruned to eliminate duplicates Z: 33 35.195 2.396 0.710 0.387 0.938 0.500 CA 1.827 33 residues pruned to eliminate duplicates Z: 30 31.489 2.412 0.637 0.385 0.931 0.586 CA 1.796 30 residues pruned to eliminate duplicates Z: 33 38.323 2.400 0.820 0.397 0.938 0.656 CA 1.843 33 residues pruned to eliminate duplicates Z: 35 28.071 2.276 0.577 0.385 0.912 0.559 CA 1.662 35 residues pruned to eliminate duplicates Z: 29 35.527 2.456 0.672 0.405 0.964 0.679 CA 1.874 29 residues pruned to eliminate duplicates Z: 33 35.723 2.389 0.685 0.392 0.969 0.625 CB 1.815 33 residues pruned to eliminate duplicates Z: 25 27.122 2.328 0.599 0.388 0.958 0.583 CB 1.747 25 residues pruned to eliminate duplicates Z: 28 27.514 2.259 0.665 0.375 0.926 0.519 CA 1.738 28 residues pruned to eliminate duplicates Z: 25 25.793 2.313 0.528 0.366 0.917 0.500 CA 1.876 25 residues pruned to eliminate duplicates Z: 32 39.235 2.442 0.729 0.427 0.968 0.645 CA 1.860 32 residues pruned to eliminate duplicates Z: 26 27.060 2.405 0.579 0.360 0.920 0.560 CA 1.801 26 residues pruned to eliminate duplicates Z: 30 35.392 2.421 0.695 0.463 0.931 0.690 CA 1.786 30 residues pruned to eliminate duplicates Z: 34 27.991 2.288 0.564 0.417 0.909 0.576 CA 1.633 34 residues pruned to eliminate duplicates Z: 33 37.749 2.390 0.739 0.408 0.969 0.562 CA 1.826 33 residues pruned to eliminate duplicates Z: 33 36.159 2.361 0.681 0.410 0.969 0.625 CA 1.826 33 residues pruned to eliminate duplicates Z: 33 41.739 2.376 0.888 0.417 0.969 0.656 CA 1.852 33 residues pruned to eliminate duplicates Z: 34 39.346 2.337 0.816 0.421 0.970 0.545 CB 1.806 34 residues pruned to eliminate duplicates Z: 33 39.582 2.382 0.782 0.417 0.969 0.562 CA 1.856 33 residues pruned to eliminate duplicates Z: 15 16.253 2.158 0.848 0.434 0.786 0.571 CB 1.485 15 residues pruned to eliminate duplicates Z: 32 32.824 2.308 0.647 0.451 0.935 0.677 CB 1.743 32 residues pruned to eliminate duplicates Z: 32 32.625 2.311 0.595 0.463 0.935 0.548 CA 1.764 32 residues pruned to eliminate duplicates Z: 32 35.590 2.268 0.731 0.485 0.935 0.484 CA 1.768 32 residues pruned to eliminate duplicates Z: 30 36.006 2.321 0.774 0.529 0.931 0.621 CA 1.694 30 residues pruned to eliminate duplicates Z: 31 35.708 2.300 0.650 0.509 0.967 0.633 CA 1.762 31 residues pruned to eliminate duplicates Z: 6 7.378 2.010 1.160 0.295 0.800 0.600 CB 1.195 6 residues pruned to eliminate duplicates Z: 24 35.931 2.305 1.158 0.520 0.870 0.609 CB 1.698 24 residues pruned to eliminate duplicates Z: 17 22.906 2.236 1.103 0.383 0.812 0.500 CA 1.697 17 residues pruned to eliminate duplicates Z: 23 25.762 2.062 1.164 0.449 0.955 0.500 CB 1.358 23 residues pruned to eliminate duplicates Z: 62 49.962 2.261 1.038 0.510 0.852 0.607 CB 1.612 62 residues pruned to eliminate duplicates Z: 48 34.588 2.122 0.936 0.449 0.894 0.596 CB 1.448 48 residues pruned to eliminate duplicates Z: 27 32.581 2.240 1.234 0.478 0.808 0.577 CB 1.617 27 residues pruned to eliminate duplicates Z: 48 39.880 2.113 1.029 0.504 0.915 0.617 CB 1.477 48 residues pruned to eliminate duplicates Z: 41 41.263 2.262 1.040 0.555 0.875 0.675 CB 1.531 41 residues pruned to eliminate duplicates Z: 42 38.327 2.257 0.972 0.489 0.878 0.683 CB 1.548 42 residues pruned to eliminate duplicates Z: 41 39.716 2.316 0.982 0.513 0.875 0.650 CB 1.544 41 residues pruned to eliminate duplicates Z: 7 9.213 1.978 1.055 0.456 0.833 0.500 CA 1.161 7 residues pruned to eliminate duplicates Z: 42 36.407 2.258 0.924 0.471 0.878 0.610 CB 1.535 42 residues pruned to eliminate duplicates Z: 24 15.497 1.901 0.670 0.412 0.870 0.391 CB 1.283 24 residues pruned to eliminate duplicates Z: 12 3.163 1.403 0.335 0.243 0.909 0.182 CB 0.754 12 residues pruned to eliminate duplicates Z: 22 25.490 2.174 1.201 0.395 0.857 0.524 CB 1.516 22 residues pruned to eliminate duplicates Z: 45 29.547 2.072 0.807 0.445 0.886 0.614 CB 1.421 45 residues pruned to eliminate duplicates Z: 43 34.747 2.199 0.914 0.475 0.881 0.643 CB 1.483 43 residues pruned to eliminate duplicates Z: 46 37.730 2.198 0.920 0.477 0.911 0.689 CB 1.497 46 residues pruned to eliminate duplicates Z: 47 33.624 2.176 0.842 0.449 0.891 0.609 CB 1.463 47 residues pruned to eliminate duplicates Z: 28 29.002 2.174 1.040 0.476 0.852 0.556 CB 1.515 28 residues pruned to eliminate duplicates Z: 25 27.360 2.198 0.714 0.563 0.917 0.667 CB 1.521 25 residues pruned to eliminate duplicates Z: 28 33.592 2.315 0.761 0.520 0.926 0.556 CB 1.679 28 residues pruned to eliminate duplicates Z: 71 55.365 2.321 0.895 0.476 0.929 0.600 CB 1.661 71 residues pruned to eliminate duplicates Z: 25 24.407 2.186 0.731 0.528 0.833 0.583 CB 1.537 25 residues pruned to eliminate duplicates Z: 23 23.458 2.077 0.760 0.499 0.864 0.682 CB 1.585 23 residues pruned to eliminate duplicates Z: 24 27.672 2.250 0.840 0.527 0.870 0.696 CB 1.561 24 residues pruned to eliminate duplicates Z: 37 33.110 2.142 0.814 0.566 0.889 0.556 CB 1.499 37 residues pruned to eliminate duplicates Z: 35 30.640 2.196 0.700 0.494 0.853 0.529 CB 1.661 35 residues pruned to eliminate duplicates Z: 25 26.360 2.173 0.850 0.528 0.833 0.708 CB 1.563 25 residues pruned to eliminate duplicates Z: 44 38.580 2.230 0.796 0.518 0.884 0.674 CB 1.632 44 residues pruned to eliminate duplicates Z: 17 33.551 2.315 1.057 0.574 0.875 0.625 CB 1.875 17 residues pruned to eliminate duplicates Z: 19 31.556 2.293 0.879 0.528 0.889 0.611 CB 1.889 19 residues pruned to eliminate duplicates Z: 11 23.711 2.211 1.380 0.597 0.800 0.700 CA 1.623 11 residues pruned to eliminate duplicates Z: 11 20.003 2.265 1.024 0.527 0.800 0.600 CA 1.679 11 residues pruned to eliminate duplicates Z: 53 49.196 2.209 1.122 0.514 0.865 0.596 CB 1.658 53 residues pruned to eliminate duplicates Z: 43 37.286 2.167 1.007 0.440 0.810 0.548 CB 1.738 43 residues pruned to eliminate duplicates Z: 32 44.448 2.310 1.334 0.469 0.806 0.645 C 1.895 32 residues pruned to eliminate duplicates Z: 17 19.626 2.136 1.119 0.384 0.750 0.562 N 1.636 17 residues pruned to eliminate duplicates Z: 21 32.788 2.250 1.103 0.489 0.850 0.600 CB 1.843 21 residues pruned to eliminate duplicates Z: 17 30.725 2.174 1.227 0.547 0.875 0.625 C 1.732 17 residues pruned to eliminate duplicates Z: 52 43.754 2.278 0.843 0.418 0.882 0.588 CA 1.802 52 residues pruned to eliminate duplicates Z: 14 16.268 2.211 0.733 0.368 0.846 0.615 CB 1.602 14 residues pruned to eliminate duplicates Z: 9 17.047 1.810 1.422 0.594 0.875 0.625 CB 1.437 9 residues pruned to eliminate duplicates Z: 11 18.912 2.167 0.823 0.529 0.900 0.500 CB 1.635 11 residues pruned to eliminate duplicates Z: 20 25.660 2.213 1.138 0.537 0.737 0.526 CB 1.628 20 residues pruned to eliminate duplicates Z: 16 14.246 1.945 1.000 0.461 0.733 0.400 CB 1.341 16 residues pruned to eliminate duplicates Z: 12 16.239 1.983 1.000 0.560 0.818 0.636 CB 1.423 12 residues pruned to eliminate duplicates Z: 20 32.316 2.254 1.071 0.585 0.842 0.474 CB 1.740 20 residues pruned to eliminate duplicates Z: 21 10.396 1.718 0.401 0.521 0.900 0.600 CB 1.051 21 residues pruned to eliminate duplicates Z: 18 6.965 1.609 0.450 0.484 0.824 0.647 CB 0.894 18 residues pruned to eliminate duplicates Z: 28 23.214 2.014 0.781 0.464 0.889 0.704 CB 1.453 52 residues pruned to eliminate duplicates Z: 18 8.891 1.751 0.408 0.432 0.824 0.529 CB 1.140 6 1.806 1.333 0.464 0.109 1.000 0.400 CB 0.680 ? Z: 6 8.820 1.703 0.921 0.401 1.000 0.800 N 1.338 6 1.673 1.232 0.680 0.337 0.600 0.400 N 0.719 ? Z: 6 3.938 1.596 1.017 0.347 1.000 0.400 CB 0.646 6 residues pruned to eliminate duplicates Z: 41 31.774 2.152 0.573 0.402 1.000 0.650 CB 1.645 41 residues pruned to eliminate duplicates Z: 45 33.970 2.117 0.588 0.441 1.000 0.591 CB 1.620 45 residues pruned to eliminate duplicates Z: 9 5.883 1.790 -0.036 0.522 1.000 0.250 CB 1.180 9 residues pruned to eliminate duplicates Z: 43 29.324 2.085 0.504 0.430 1.000 0.571 CB 1.553 43 residues pruned to eliminate duplicates Z: 42 28.809 2.115 0.538 0.395 0.976 0.634 CB 1.583 42 residues pruned to eliminate duplicates Z: 45 29.683 2.122 0.428 0.416 0.977 0.591 CB 1.649 44 residues pruned to eliminate duplicates Z: 8 5.475 1.503 0.392 0.693 0.714 0.143 CA 1.160 8 residues pruned to eliminate duplicates Z: 41 31.008 2.114 0.501 0.446 0.975 0.650 CB 1.675 41 residues pruned to eliminate duplicates Z: 42 30.346 2.085 0.498 0.453 0.951 0.683 CB 1.674 42 residues pruned to eliminate duplicates Z: 43 26.816 2.095 0.441 0.397 0.976 0.595 CB 1.566 43 residues pruned to eliminate duplicates Z: 43 27.395 2.122 0.391 0.389 0.976 0.619 CB 1.649 43 residues pruned to eliminate duplicates Z: 36 31.818 2.095 0.647 0.474 0.971 0.743 CB 1.647 36 residues pruned to eliminate duplicates Z: 45 33.965 2.132 0.554 0.435 1.000 0.659 CB 1.654 45 residues pruned to eliminate duplicates Z: 41 31.836 2.131 0.599 0.403 1.000 0.675 CB 1.636 42 residues pruned to eliminate duplicates Z: 6 8.686 2.160 0.597 0.335 1.000 0.800 CA 1.349 6 residues pruned to eliminate duplicates Z: 43 32.262 2.109 0.616 0.428 0.952 0.619 CB 1.654 43 residues pruned to eliminate duplicates Z: 42 30.804 2.104 0.570 0.385 0.976 0.585 CB 1.688 42 residues pruned to eliminate duplicates Z: 45 32.520 2.131 0.563 0.413 0.977 0.614 CB 1.649 45 residues pruned to eliminate duplicates Z: 42 32.410 2.086 0.538 0.469 1.000 0.732 CB 1.628 42 residues pruned to eliminate duplicates Z: 46 32.196 2.090 0.549 0.428 1.000 0.600 CB 1.597 46 residues pruned to eliminate duplicates Z: 42 29.417 2.126 0.561 0.402 0.976 0.585 CB 1.574 42 residues pruned to eliminate duplicates Z: 42 32.246 2.136 0.643 0.431 0.976 0.537 CB 1.581 42 residues pruned to eliminate duplicates Z: 53 37.083 2.100 0.557 0.472 0.981 0.615 CB 1.650 53 residues pruned to eliminate duplicates Z: 45 35.568 2.130 0.622 0.459 1.000 0.636 CB 1.619 45 residues pruned to eliminate duplicates Z: 17 18.814 1.917 0.755 0.487 0.938 0.625 CA 1.511 17 residues pruned to eliminate duplicates Z: 45 34.234 2.122 0.594 0.432 1.000 0.568 CB 1.637 45 residues pruned to eliminate duplicates Z: 10 11.757 2.000 0.666 0.566 0.778 0.667 CA 1.419 10 residues pruned to eliminate duplicates Z: 11 24.148 2.134 0.910 0.684 0.900 0.800 CA 1.758 11 residues pruned to eliminate duplicates Z: 43 32.956 2.130 0.577 0.440 1.000 0.595 CB 1.610 43 residues pruned to eliminate duplicates Z: 11 19.747 1.990 0.845 0.621 0.900 0.700 CB 1.686 11 residues pruned to eliminate duplicates Z: 46 33.504 2.080 0.588 0.449 0.978 0.556 CB 1.629 46 residues pruned to eliminate duplicates Z: 12 22.539 2.043 0.901 0.633 0.909 0.727 CA 1.699 12 residues pruned to eliminate duplicates Z: 12 23.049 1.998 0.903 0.586 1.000 0.727 CA 1.684 12 residues pruned to eliminate duplicates Z: 17 23.848 2.212 0.739 0.478 0.875 0.562 CA 1.811 17 residues pruned to eliminate duplicates Z: 20 25.739 2.018 0.846 0.558 0.895 0.632 CB 1.675 20 residues pruned to eliminate duplicates Z: 21 25.377 1.988 0.972 0.537 0.850 0.700 C 1.642 21 residues pruned to eliminate duplicates Z: 18 22.455 2.088 0.927 0.566 0.706 0.588 C 1.799 18 residues pruned to eliminate duplicates Z: 17 27.655 2.205 1.003 0.521 0.812 0.562 CB 1.887 17 residues pruned to eliminate duplicates Z: 9 22.398 2.102 1.189 0.661 0.875 0.625 CB 1.694 9 residues pruned to eliminate duplicates Z: 9 31.651 2.278 1.267 0.700 1.000 0.750 CB 1.805 9 residues pruned to eliminate duplicates Z: 6 9.814 1.719 1.486 0.310 1.000 0.400 CA 1.269 6 residues pruned to eliminate duplicates Z: 11 19.384 1.937 1.274 0.576 0.800 0.600 C 1.616 11 residues pruned to eliminate duplicates Z: 10 21.759 2.107 1.101 0.616 0.889 0.778 C 1.652 10 residues pruned to eliminate duplicates 164 residues left after pruning, divided into chains as follows: A: 63 B: 30 C: 18 D: 53 CC for partial structure against native data = 36.66 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.474, Connect. = 0.786 for dens.mod. cycle 1 = 0.300, Contrast = 0.541, Connect. = 0.809 for dens.mod. cycle 2 = 0.300, Contrast = 0.638, Connect. = 0.834 for dens.mod. cycle 3 = 0.300, Contrast = 0.644, Connect. = 0.835 for dens.mod. cycle 4 = 0.300, Contrast = 0.654, Connect. = 0.838 for dens.mod. cycle 5 = 0.300, Contrast = 0.658, Connect. = 0.840 for dens.mod. cycle 6 = 0.300, Contrast = 0.664, Connect. = 0.841 for dens.mod. cycle 7 = 0.300, Contrast = 0.667, Connect. = 0.842 for dens.mod. cycle 8 = 0.300, Contrast = 0.670, Connect. = 0.843 for dens.mod. cycle 9 = 0.300, Contrast = 0.673, Connect. = 0.843 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1204 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 241 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 28.139 2.334 1.374 0.606 0.889 0.667 CA 1.722 B: 42 37.796 2.288 1.026 0.492 0.854 0.561 CB 1.503 C: 45 41.964 2.212 1.118 0.473 0.909 0.705 CB 1.527 42 residues pruned to eliminate duplicates D: 6 30.391 2.415 1.215 0.754 1.000 0.400 CA 2.026 E: 43 41.845 2.268 0.920 0.533 0.881 0.643 CB 1.629 32 residues pruned to eliminate duplicates F: 46 36.759 2.267 0.970 0.489 0.822 0.644 CB 1.510 51 residues pruned to eliminate duplicates G: 49 40.954 2.203 0.694 0.450 0.958 0.583 CB 1.739 6 residues pruned to eliminate duplicates H: 11 28.850 2.296 1.536 0.566 0.800 0.700 CA 1.837 11 residues pruned to eliminate duplicates I: 9 10.158 2.033 0.542 0.400 0.750 0.500 CA 1.698 9 residues pruned to eliminate duplicates J: 15 18.053 1.999 0.849 0.510 0.857 0.500 CB 1.507 15 residues pruned to eliminate duplicates K: 65 45.843 2.204 0.982 0.498 0.859 0.625 CB 1.529 65 residues pruned to eliminate duplicates L: 11 17.545 2.182 0.957 0.494 0.800 0.700 CA 1.634 11 residues pruned to eliminate duplicates M: 7 12.999 1.971 0.481 0.774 1.000 0.500 CA 1.427 N: 22 31.159 2.266 0.956 0.546 0.857 0.714 CB 1.711 22 residues pruned to eliminate duplicates O: 7 15.466 2.127 0.627 0.784 0.833 0.667 CA 1.706 7 residues pruned to eliminate duplicates P: 21 35.832 2.270 1.138 0.578 0.850 0.450 CB 1.803 19 residues pruned to eliminate duplicates Q: 46 35.985 2.154 0.852 0.496 0.933 0.622 CB 1.446 46 residues pruned to eliminate duplicates R: 12 15.185 1.980 0.753 0.461 0.818 0.545 CA 1.677 12 residues pruned to eliminate duplicates S: 32 30.876 2.165 0.751 0.581 0.935 0.645 CB 1.447 32 residues pruned to eliminate duplicates T: 6 21.255 2.476 0.590 0.807 1.000 0.600 CA 1.847 6 residues pruned to eliminate duplicates U: 42 29.395 2.153 0.525 0.394 0.976 0.537 CB 1.602 42 residues pruned to eliminate duplicates V: 10 12.014 2.166 0.565 0.270 0.889 0.667 CA 1.726 W: 23 23.800 2.029 0.865 0.487 0.818 0.545 CB 1.660 23 residues pruned to eliminate duplicates X: 50 35.901 2.118 0.921 0.469 0.898 0.571 CB 1.449 50 residues pruned to eliminate duplicates Y: 45 40.594 2.204 1.025 0.519 0.909 0.705 CB 1.481 40 residues pruned to eliminate duplicates Z: 18 23.075 2.115 1.003 0.477 0.765 0.529 CB 1.768 18 residues pruned to eliminate duplicates Z: 47 34.654 2.153 0.925 0.480 0.913 0.652 CB 1.378 47 residues pruned to eliminate duplicates Z: 24 22.187 2.177 0.770 0.527 0.826 0.652 CB 1.416 24 residues pruned to eliminate duplicates Z: 33 33.385 2.327 0.697 0.371 0.969 0.469 CB 1.771 16 residues pruned to eliminate duplicates Z: 64 42.799 2.164 0.999 0.487 0.841 0.635 CB 1.502 64 residues pruned to eliminate duplicates Z: 13 13.943 1.931 0.917 0.552 0.750 0.583 CB 1.379 13 residues pruned to eliminate duplicates Z: 9 11.278 1.995 0.776 0.500 0.625 0.500 CA 1.801 9 residues pruned to eliminate duplicates Z: 32 32.898 2.298 0.822 0.487 0.871 0.645 CB 1.641 30 residues pruned to eliminate duplicates Z: 21 28.547 2.205 0.705 0.500 0.950 0.750 CB 1.788 21 residues pruned to eliminate duplicates Z: 20 41.632 2.340 1.164 0.608 0.895 0.737 CA 1.902 22 residues pruned to eliminate duplicates Z: 10 26.124 2.245 1.079 0.622 0.889 0.778 CB 1.870 10 residues pruned to eliminate duplicates Z: 33 38.327 2.392 0.770 0.433 0.938 0.625 CA 1.830 34 residues pruned to eliminate duplicates Z: 9 11.333 1.792 0.745 0.542 0.875 0.750 CA 1.405 9 residues pruned to eliminate duplicates Z: 31 46.267 2.387 1.385 0.482 0.833 0.733 CB 1.813 23 residues pruned to eliminate duplicates Z: 33 27.089 2.178 0.763 0.512 0.875 0.562 CB 1.409 25 residues pruned to eliminate duplicates Z: 13 21.859 2.029 1.286 0.462 0.833 0.750 CA 1.697 13 residues pruned to eliminate duplicates Z: 45 33.000 2.120 0.563 0.440 1.000 0.591 CB 1.596 45 residues pruned to eliminate duplicates Z: 33 39.991 2.410 0.821 0.451 0.938 0.625 CA 1.806 33 residues pruned to eliminate duplicates Z: 49 29.274 2.089 0.565 0.399 0.917 0.625 CB 1.569 49 residues pruned to eliminate duplicates Z: 34 42.092 2.332 0.880 0.425 1.000 0.606 CB 1.808 33 residues pruned to eliminate duplicates Z: 34 35.236 2.313 0.687 0.455 0.939 0.667 CA 1.752 34 residues pruned to eliminate duplicates Z: 9 11.898 1.869 0.867 0.637 0.750 0.750 C 1.414 9 residues pruned to eliminate duplicates Z: 26 22.906 2.090 0.644 0.505 0.960 0.600 CB 1.382 26 residues pruned to eliminate duplicates Z: 11 11.532 2.094 0.765 0.291 0.800 0.500 CB 1.558 11 residues pruned to eliminate duplicates Z: 7 10.414 2.019 0.720 0.474 0.833 0.500 CB 1.509 7 residues pruned to eliminate duplicates Z: 23 15.443 1.910 0.889 0.344 0.773 0.455 CB 1.400 Z: 32 38.141 2.333 0.810 0.443 0.968 0.677 CB 1.777 18 residues pruned to eliminate duplicates Z: 44 33.030 2.100 0.600 0.451 0.953 0.698 CB 1.654 43 residues pruned to eliminate duplicates Z: 33 24.209 2.163 0.751 0.564 0.781 0.719 CB 1.360 33 residues pruned to eliminate duplicates Z: 43 30.480 2.119 0.483 0.436 0.952 0.548 CB 1.679 43 residues pruned to eliminate duplicates Z: 9 13.200 2.080 0.693 0.492 0.750 0.500 C 1.782 8 residues pruned to eliminate duplicates Z: 26 26.935 2.260 0.822 0.550 0.880 0.560 CB 1.416 26 residues pruned to eliminate duplicates Z: 23 24.738 2.211 0.811 0.548 0.864 0.727 CB 1.455 23 residues pruned to eliminate duplicates Z: 12 26.124 2.127 1.410 0.523 0.909 0.818 CA 1.652 12 residues pruned to eliminate duplicates Z: 20 10.109 1.837 0.249 0.502 0.895 0.632 CB 1.128 14 residues pruned to eliminate duplicates Z: 43 29.823 2.107 0.505 0.420 1.000 0.619 CB 1.577 43 residues pruned to eliminate duplicates Z: 22 14.945 1.903 0.891 0.367 0.762 0.571 CB 1.372 22 residues pruned to eliminate duplicates Z: 23 26.432 2.369 0.654 0.381 0.864 0.455 CB 1.891 14 residues pruned to eliminate duplicates Z: 28 33.880 2.239 1.105 0.473 0.815 0.593 CB 1.744 28 residues pruned to eliminate duplicates Z: 24 24.347 2.229 0.773 0.527 0.826 0.652 CB 1.514 24 residues pruned to eliminate duplicates Z: 9 6.051 1.435 0.444 0.672 0.875 0.500 C 1.007 9 residues pruned to eliminate duplicates Z: 33 23.731 2.083 0.379 0.402 1.000 0.562 CB 1.619 33 residues pruned to eliminate duplicates Z: 8 13.746 2.160 0.461 0.540 1.000 0.857 CB 1.582 8 residues pruned to eliminate duplicates Z: 28 27.258 2.241 0.576 0.408 0.926 0.519 CA 1.766 28 residues pruned to eliminate duplicates Z: 9 15.210 2.109 0.902 0.533 0.875 0.625 CB 1.484 9 residues pruned to eliminate duplicates Z: 43 28.506 2.080 0.454 0.410 1.000 0.595 CB 1.597 43 residues pruned to eliminate duplicates Z: 7 9.472 1.875 0.679 0.663 0.833 0.833 C 1.267 7 residues pruned to eliminate duplicates Z: 26 10.929 1.789 0.338 0.379 0.880 0.600 CB 1.181 55 residues pruned to eliminate duplicates Z: 28 34.418 2.343 0.596 0.510 0.963 0.741 CA 1.821 28 residues pruned to eliminate duplicates Z: 29 35.841 2.423 0.716 0.416 0.964 0.679 CA 1.844 29 residues pruned to eliminate duplicates Z: 7 10.325 1.927 0.284 0.673 1.000 0.500 CA 1.452 7 residues pruned to eliminate duplicates Z: 44 27.601 2.071 0.396 0.403 0.977 0.628 CB 1.650 44 residues pruned to eliminate duplicates Z: 7 6.143 1.618 0.079 0.639 1.000 0.333 CB 1.262 7 residues pruned to eliminate duplicates Z: 14 10.615 1.647 0.885 0.394 0.769 0.462 CB 1.379 14 residues pruned to eliminate duplicates Z: 30 28.226 2.151 0.480 0.493 1.000 0.655 CB 1.657 31 residues pruned to eliminate duplicates Z: 24 11.426 1.707 0.460 0.489 0.870 0.739 CB 1.112 Z: 6 6.728 2.021 0.099 0.368 1.000 0.400 CB 1.559 Z: 8 12.124 1.925 0.879 0.599 0.857 0.571 CA 1.344 8 residues pruned to eliminate duplicates Z: 33 37.112 2.387 0.806 0.438 0.906 0.688 CA 1.790 23 residues pruned to eliminate duplicates Z: 8 13.287 2.100 0.571 0.582 1.000 0.857 CB 1.407 8 residues pruned to eliminate duplicates Z: 14 5.892 1.719 0.491 0.276 0.846 0.462 CB 0.971 Z: 21 17.214 1.964 0.925 0.393 0.850 0.600 CB 1.342 36 residues pruned to eliminate duplicates Z: 8 5.548 1.940 0.594 0.421 0.714 0.571 CB 1.031 8 residues pruned to eliminate duplicates Z: 9 8.836 1.925 0.607 0.267 0.875 0.375 CB 1.504 9 residues pruned to eliminate duplicates Z: 8 22.116 2.225 0.987 0.596 1.000 0.857 CB 1.725 8 residues pruned to eliminate duplicates Z: 9 17.984 2.117 1.179 0.570 0.750 0.625 CA 1.718 9 residues pruned to eliminate duplicates Z: 34 31.388 2.284 0.679 0.434 0.909 0.606 CB 1.678 34 residues pruned to eliminate duplicates Z: 25 28.196 2.218 0.787 0.601 0.917 0.750 CB 1.438 25 residues pruned to eliminate duplicates Z: 41 49.400 2.356 1.131 0.415 0.875 0.600 CB 1.944 78 residues pruned to eliminate duplicates Z: 9 3.948 1.616 0.060 0.484 0.875 0.500 N 0.946 Z: 34 21.061 2.056 0.794 0.458 0.758 0.545 CB 1.370 34 residues pruned to eliminate duplicates Z: 15 33.783 2.399 0.907 0.670 0.929 0.857 CB 1.816 15 residues pruned to eliminate duplicates Z: 6 3.025 1.593 0.365 0.486 0.600 0.600 CB 1.052 Z: 10 27.784 2.236 1.079 0.740 1.000 0.667 CB 1.607 11 residues pruned to eliminate duplicates Z: 7 15.160 1.982 0.774 0.734 1.000 1.000 CA 1.427 7 residues pruned to eliminate duplicates Z: 10 12.023 1.986 0.813 0.478 0.778 0.444 CA 1.463 10 residues pruned to eliminate duplicates Z: 10 25.648 2.256 1.435 0.610 0.778 0.778 CA 1.803 10 residues pruned to eliminate duplicates Z: 39 29.900 2.119 0.457 0.477 0.947 0.632 CB 1.697 39 residues pruned to eliminate duplicates Z: 46 39.981 2.147 0.975 0.533 0.933 0.667 CB 1.458 46 residues pruned to eliminate duplicates Z: 46 32.892 2.065 0.490 0.489 1.000 0.578 CB 1.611 45 residues pruned to eliminate duplicates Z: 8 3.839 1.677 -0.100 0.482 0.714 0.286 C 1.370 Z: 29 33.724 2.341 0.752 0.462 0.929 0.607 CA 1.740 29 residues pruned to eliminate duplicates Z: 64 41.688 2.199 0.922 0.436 0.857 0.524 CB 1.550 64 residues pruned to eliminate duplicates Z: 28 12.207 1.783 0.307 0.339 0.926 0.519 CB 1.298 28 residues pruned to eliminate duplicates Z: 10 10.119 1.871 0.726 0.599 1.000 0.778 CB 0.951 10 residues pruned to eliminate duplicates Z: 24 10.024 1.724 0.300 0.466 0.870 0.565 CB 1.110 24 residues pruned to eliminate duplicates Z: 11 11.304 1.965 0.338 0.474 0.900 0.500 CA 1.551 11 residues pruned to eliminate duplicates Z: 24 23.938 2.175 0.725 0.548 0.826 0.739 CB 1.537 24 residues pruned to eliminate duplicates Z: 34 23.716 2.116 0.360 0.397 0.970 0.667 CB 1.649 34 residues pruned to eliminate duplicates Z: 12 25.408 2.103 1.236 0.544 0.909 0.636 CA 1.717 12 residues pruned to eliminate duplicates Z: 16 21.831 2.029 0.750 0.541 1.000 0.733 CB 1.525 16 residues pruned to eliminate duplicates Z: 19 12.133 1.847 0.425 0.518 0.889 0.667 CB 1.200 19 residues pruned to eliminate duplicates Z: 23 22.845 2.187 0.749 0.374 0.773 0.636 CB 1.885 23 residues pruned to eliminate duplicates Z: 8 11.910 2.152 0.466 0.445 0.857 0.571 C 1.762 8 residues pruned to eliminate duplicates Z: 25 30.858 2.391 0.618 0.429 0.958 0.583 CB 1.829 26 residues pruned to eliminate duplicates Z: 24 30.279 2.229 0.880 0.596 0.957 0.739 CB 1.437 24 residues pruned to eliminate duplicates Z: 34 35.595 2.290 0.683 0.492 0.939 0.758 CB 1.725 34 residues pruned to eliminate duplicates Z: 43 30.070 2.062 0.397 0.475 0.976 0.667 CB 1.692 43 residues pruned to eliminate duplicates Z: 8 3.870 1.654 0.065 0.558 0.714 0.714 CB 1.099 Z: 19 20.089 2.173 0.649 0.576 0.889 0.722 CB 1.383 19 residues pruned to eliminate duplicates Z: 17 25.281 2.184 0.970 0.531 0.812 0.750 CA 1.754 17 residues pruned to eliminate duplicates Z: 11 14.962 1.904 0.681 0.588 0.900 0.700 CB 1.509 11 residues pruned to eliminate duplicates Z: 35 33.390 2.273 0.728 0.417 0.912 0.588 CB 1.743 35 residues pruned to eliminate duplicates Z: 31 33.528 2.341 0.951 0.423 0.867 0.567 CB 1.675 31 residues pruned to eliminate duplicates Z: 27 27.488 2.248 0.645 0.407 0.923 0.538 CA 1.741 27 residues pruned to eliminate duplicates Z: 8 52.638 2.786 1.828 0.600 1.000 0.857 CA 2.295 8 residues pruned to eliminate duplicates Z: 16 23.957 2.515 0.722 0.280 0.933 0.600 CA 1.961 16 residues pruned to eliminate duplicates Z: 8 7.111 1.546 0.546 0.598 0.857 0.857 O 1.194 Z: 15 8.112 1.626 0.769 0.323 0.714 0.571 CB 1.281 15 residues pruned to eliminate duplicates Z: 29 23.710 2.144 0.344 0.438 1.000 0.714 CB 1.657 29 residues pruned to eliminate duplicates Z: 33 26.466 2.097 0.506 0.468 0.938 0.625 CB 1.632 33 residues pruned to eliminate duplicates Z: 11 30.644 2.196 1.274 0.699 0.900 0.800 CA 1.798 11 residues pruned to eliminate duplicates Z: 33 36.528 2.359 0.736 0.423 0.938 0.594 CB 1.823 33 residues pruned to eliminate duplicates Z: 8 17.092 2.128 1.150 0.583 0.857 0.714 CB 1.521 7 residues pruned to eliminate duplicates Z: 14 2.850 1.627 0.252 0.205 0.538 0.154 N 1.022 Z: 29 27.758 2.137 0.395 0.514 1.000 0.679 CB 1.736 29 residues pruned to eliminate duplicates Z: 32 28.757 2.065 0.496 0.541 0.968 0.742 CB 1.659 32 residues pruned to eliminate duplicates Z: 8 2.880 1.689 -0.238 0.536 0.714 0.571 N 1.143 8 residues pruned to eliminate duplicates Z: 8 4.388 1.484 0.241 0.735 0.571 0.286 CB 1.277 8 residues pruned to eliminate duplicates Z: 24 36.349 2.299 1.028 0.612 0.870 0.696 CB 1.681 24 residues pruned to eliminate duplicates Z: 14 9.024 1.928 0.389 0.264 0.923 0.462 CB 1.326 14 residues pruned to eliminate duplicates Z: 11 10.715 1.847 1.072 0.399 0.900 0.600 CB 1.094 13 residues pruned to eliminate duplicates Z: 9 21.948 2.219 0.759 0.608 1.000 0.625 CA 1.794 9 residues pruned to eliminate duplicates Z: 47 39.180 2.150 0.989 0.493 0.913 0.652 CB 1.489 47 residues pruned to eliminate duplicates Z: 9 5.762 1.825 0.179 0.642 0.750 0.625 CA 1.106 9 residues pruned to eliminate duplicates Z: 15 10.219 1.815 0.347 0.534 0.857 0.571 CB 1.260 14 residues pruned to eliminate duplicates Z: 11 8.758 1.746 0.561 0.434 0.800 0.400 CA 1.361 11 residues pruned to eliminate duplicates Z: 37 31.627 2.117 0.467 0.520 1.000 0.722 CB 1.665 37 residues pruned to eliminate duplicates Z: 12 19.152 2.273 1.062 0.394 0.818 0.545 CB 1.684 12 residues pruned to eliminate duplicates Z: 19 11.518 1.824 0.416 0.434 0.889 0.500 CB 1.266 27 residues pruned to eliminate duplicates Z: 11 9.687 1.606 0.808 0.422 0.900 0.600 N 1.272 Z: 20 14.075 1.916 0.640 0.459 0.789 0.632 CB 1.357 20 residues pruned to eliminate duplicates Z: 41 30.530 2.100 0.739 0.504 0.900 0.600 CB 1.462 41 residues pruned to eliminate duplicates Z: 6 3.211 1.280 0.168 0.515 1.000 0.600 C 0.946 6 residues pruned to eliminate duplicates Z: 15 9.221 2.038 0.108 0.207 1.000 0.500 CB 1.544 15 residues pruned to eliminate duplicates Z: 6 2.470 1.739 -0.434 0.460 1.000 0.600 CB 1.169 Z: 33 36.918 2.377 0.743 0.405 0.969 0.750 CA 1.797 33 residues pruned to eliminate duplicates Z: 13 10.685 1.721 0.843 0.427 0.833 0.750 CB 1.259 13 residues pruned to eliminate duplicates Z: 23 22.630 2.173 1.055 0.496 0.818 0.773 CB 1.327 23 residues pruned to eliminate duplicates Z: 11 3.087 1.590 0.739 0.504 0.700 0.600 CB 0.502 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 21.085 2.411 0.699 0.800 1.000 0.600 CA 1.771 6 residues pruned to eliminate duplicates Z: 25 31.009 2.417 0.602 0.368 1.000 0.583 CA 1.885 25 residues pruned to eliminate duplicates Z: 29 34.341 2.424 0.688 0.433 0.929 0.679 CA 1.831 29 residues pruned to eliminate duplicates Z: 35 26.560 2.213 0.681 0.306 0.853 0.500 CA 1.780 35 residues pruned to eliminate duplicates Z: 32 45.237 2.447 0.903 0.427 1.000 0.613 CA 1.883 32 residues pruned to eliminate duplicates Z: 32 40.512 2.418 0.756 0.411 1.000 0.645 CA 1.881 32 residues pruned to eliminate duplicates Z: 33 33.594 2.359 0.691 0.372 0.969 0.438 CB 1.762 33 residues pruned to eliminate duplicates Z: 33 39.066 2.377 0.777 0.418 1.000 0.625 CA 1.781 33 residues pruned to eliminate duplicates Z: 33 36.832 2.412 0.717 0.401 0.969 0.594 CA 1.802 33 residues pruned to eliminate duplicates Z: 32 39.066 2.449 0.769 0.403 0.968 0.645 CA 1.854 32 residues pruned to eliminate duplicates Z: 33 39.883 2.409 0.841 0.423 0.938 0.562 CA 1.836 33 residues pruned to eliminate duplicates Z: 33 32.782 2.305 0.703 0.432 0.938 0.719 CA 1.689 33 residues pruned to eliminate duplicates Z: 33 40.375 2.429 0.823 0.439 0.938 0.688 CA 1.831 33 residues pruned to eliminate duplicates Z: 33 38.215 2.380 0.813 0.396 0.969 0.594 CA 1.803 33 residues pruned to eliminate duplicates Z: 29 36.630 2.402 0.796 0.448 0.929 0.750 CA 1.824 29 residues pruned to eliminate duplicates Z: 33 39.582 2.404 0.801 0.435 0.969 0.656 CA 1.785 33 residues pruned to eliminate duplicates Z: 33 36.588 2.348 0.793 0.424 0.938 0.594 CA 1.774 33 residues pruned to eliminate duplicates Z: 33 36.621 2.320 0.721 0.477 0.938 0.594 CB 1.771 33 residues pruned to eliminate duplicates Z: 33 33.139 2.333 0.721 0.428 0.938 0.656 CB 1.676 33 residues pruned to eliminate duplicates Z: 40 27.122 2.147 0.620 0.325 0.897 0.487 CB 1.687 31 residues pruned to eliminate duplicates 6 0.708 1.759 0.753 0.235 0.800 0.600 CB 0.175 ? Z: 6 11.003 2.075 1.105 0.488 1.000 0.400 CA 1.140 Z: 7 11.243 1.826 1.081 0.475 1.000 0.500 CA 1.238 7 residues pruned to eliminate duplicates Z: 45 40.382 2.211 1.008 0.481 0.909 0.591 CB 1.538 45 residues pruned to eliminate duplicates Z: 46 39.417 2.186 0.922 0.526 0.933 0.667 CB 1.461 46 residues pruned to eliminate duplicates Z: 43 39.378 2.196 0.962 0.538 0.905 0.643 CB 1.502 43 residues pruned to eliminate duplicates Z: 10 21.970 2.253 1.008 0.483 1.000 0.444 CA 1.647 10 residues pruned to eliminate duplicates Z: 36 29.487 2.111 0.852 0.569 0.857 0.629 CB 1.392 36 residues pruned to eliminate duplicates Z: 36 24.346 2.132 0.666 0.473 0.857 0.571 CB 1.389 36 residues pruned to eliminate duplicates Z: 32 29.411 2.229 0.728 0.539 0.903 0.581 CB 1.461 32 residues pruned to eliminate duplicates Z: 45 33.426 2.140 0.831 0.467 0.909 0.568 CB 1.463 45 residues pruned to eliminate duplicates Z: 42 39.667 2.264 1.031 0.486 0.878 0.610 CB 1.556 42 residues pruned to eliminate duplicates Z: 46 31.961 2.135 0.881 0.465 0.867 0.556 CB 1.419 46 residues pruned to eliminate duplicates Z: 11 4.519 1.614 0.288 0.267 0.900 0.500 CB 0.996 11 residues pruned to eliminate duplicates Z: 37 30.073 2.097 0.834 0.514 0.917 0.611 CB 1.403 37 residues pruned to eliminate duplicates Z: 35 23.512 2.031 0.683 0.517 0.882 0.559 CB 1.314 35 residues pruned to eliminate duplicates Z: 34 26.437 2.122 0.669 0.537 0.909 0.545 CB 1.378 34 residues pruned to eliminate duplicates Z: 36 25.871 2.155 0.895 0.389 0.771 0.543 CB 1.561 36 residues pruned to eliminate duplicates Z: 22 21.063 2.050 0.743 0.508 0.857 0.381 CB 1.489 22 residues pruned to eliminate duplicates Z: 36 32.462 2.208 1.033 0.445 0.829 0.514 CB 1.562 36 residues pruned to eliminate duplicates Z: 23 27.138 2.279 0.881 0.534 0.864 0.727 CB 1.511 23 residues pruned to eliminate duplicates Z: 24 16.574 1.918 0.618 0.369 0.870 0.435 CB 1.474 24 residues pruned to eliminate duplicates Z: 24 24.359 2.235 0.823 0.511 0.826 0.652 CB 1.494 24 residues pruned to eliminate duplicates Z: 24 32.593 2.262 0.891 0.632 0.957 0.696 CB 1.467 30 residues pruned to eliminate duplicates Z: 46 39.660 2.208 1.083 0.530 0.867 0.689 CB 1.440 46 residues pruned to eliminate duplicates Z: 44 34.320 2.183 0.822 0.527 0.860 0.674 CB 1.489 44 residues pruned to eliminate duplicates Z: 45 29.965 2.149 0.850 0.468 0.750 0.545 CB 1.565 45 residues pruned to eliminate duplicates Z: 45 43.816 2.205 1.082 0.520 0.932 0.614 CB 1.514 45 residues pruned to eliminate duplicates Z: 24 27.275 2.212 0.912 0.541 0.826 0.652 CB 1.564 24 residues pruned to eliminate duplicates Z: 49 38.679 2.117 1.023 0.488 0.917 0.646 CB 1.440 49 residues pruned to eliminate duplicates Z: 43 35.778 2.234 0.931 0.510 0.857 0.690 CB 1.478 43 residues pruned to eliminate duplicates Z: 11 17.222 2.144 1.074 0.577 0.700 0.500 CB 1.624 11 residues pruned to eliminate duplicates Z: 10 14.619 2.160 0.757 0.524 0.667 0.444 C 1.880 10 residues pruned to eliminate duplicates Z: 20 29.839 2.230 0.966 0.501 0.842 0.684 CB 1.853 20 residues pruned to eliminate duplicates Z: 11 19.479 2.254 0.958 0.469 0.800 0.600 CA 1.800 11 residues pruned to eliminate duplicates Z: 19 26.297 2.201 0.848 0.488 0.833 0.611 CB 1.851 19 residues pruned to eliminate duplicates Z: 19 25.600 2.149 1.145 0.421 0.778 0.611 CA 1.828 19 residues pruned to eliminate duplicates Z: 14 16.345 2.194 0.908 0.439 0.692 0.538 C 1.667 14 residues pruned to eliminate duplicates Z: 62 50.548 2.224 1.112 0.477 0.902 0.639 CB 1.565 62 residues pruned to eliminate duplicates Z: 30 26.995 2.206 1.084 0.300 0.793 0.517 CB 1.718 30 residues pruned to eliminate duplicates Z: 18 33.425 2.250 0.910 0.524 0.941 0.706 CB 1.958 18 residues pruned to eliminate duplicates Z: 34 18.534 1.976 0.738 0.339 0.788 0.424 CB 1.422 34 residues pruned to eliminate duplicates Z: 19 26.684 2.164 1.125 0.417 0.889 0.556 CB 1.677 19 residues pruned to eliminate duplicates Z: 19 35.705 2.181 1.176 0.511 0.944 0.722 CA 1.857 19 residues pruned to eliminate duplicates Z: 17 34.536 2.214 1.355 0.575 0.875 0.750 CA 1.761 17 residues pruned to eliminate duplicates Z: 18 24.375 2.146 1.231 0.503 0.824 0.647 CB 1.495 18 residues pruned to eliminate duplicates Z: 21 35.282 2.240 1.027 0.547 0.900 0.550 CA 1.845 21 residues pruned to eliminate duplicates Z: 12 17.238 2.021 0.759 0.563 0.818 0.545 CB 1.681 12 residues pruned to eliminate duplicates Z: 10 18.616 2.279 0.629 0.549 0.889 0.556 CB 1.793 10 residues pruned to eliminate duplicates Z: 13 7.731 1.912 0.708 0.333 0.667 0.583 CB 1.231 13 residues pruned to eliminate duplicates Z: 21 10.945 1.769 0.380 0.438 0.850 0.600 CB 1.256 21 residues pruned to eliminate duplicates Z: 20 11.097 1.872 0.306 0.508 0.895 0.632 CB 1.155 21 residues pruned to eliminate duplicates 6 1.701 1.491 0.224 0.263 0.800 0.400 CA 0.683 ? Z: 6 5.781 1.556 0.812 0.466 1.000 0.600 CB 0.949 Z: 7 3.493 1.128 0.552 0.495 1.000 0.667 O 0.818 Z: 9 7.957 1.743 0.174 0.472 1.000 0.500 C 1.414 9 residues pruned to eliminate duplicates Z: 48 29.021 2.117 0.427 0.415 0.915 0.596 CB 1.674 48 residues pruned to eliminate duplicates Z: 46 23.926 2.056 0.396 0.355 0.933 0.578 CB 1.557 46 residues pruned to eliminate duplicates Z: 45 31.362 2.115 0.468 0.408 1.000 0.614 CB 1.678 45 residues pruned to eliminate duplicates Z: 46 28.741 2.068 0.480 0.429 0.933 0.578 CB 1.615 46 residues pruned to eliminate duplicates Z: 45 32.835 2.133 0.498 0.425 1.000 0.545 CB 1.675 45 residues pruned to eliminate duplicates Z: 44 34.131 2.163 0.602 0.419 1.000 0.651 CB 1.635 44 residues pruned to eliminate duplicates Z: 44 33.499 2.094 0.591 0.447 1.000 0.605 CB 1.619 44 residues pruned to eliminate duplicates Z: 45 32.448 2.146 0.513 0.433 0.955 0.614 CB 1.691 45 residues pruned to eliminate duplicates Z: 46 31.694 2.102 0.543 0.423 0.956 0.622 CB 1.652 46 residues pruned to eliminate duplicates Z: 42 28.074 2.124 0.446 0.395 0.976 0.585 CB 1.635 42 residues pruned to eliminate duplicates Z: 45 32.068 2.115 0.460 0.434 1.000 0.614 CB 1.676 45 residues pruned to eliminate duplicates Z: 44 30.600 2.141 0.406 0.423 1.000 0.651 CB 1.679 44 residues pruned to eliminate duplicates Z: 43 31.700 2.134 0.538 0.421 1.000 0.548 CB 1.619 43 residues pruned to eliminate duplicates Z: 43 29.194 2.115 0.514 0.396 0.976 0.595 CB 1.608 43 residues pruned to eliminate duplicates Z: 44 31.323 2.099 0.559 0.430 0.977 0.605 CB 1.606 44 residues pruned to eliminate duplicates Z: 46 33.503 2.116 0.518 0.446 1.000 0.689 CB 1.645 46 residues pruned to eliminate duplicates Z: 42 31.639 2.145 0.543 0.394 1.000 0.610 CB 1.670 42 residues pruned to eliminate duplicates Z: 51 33.718 2.100 0.578 0.428 0.940 0.660 CB 1.650 51 residues pruned to eliminate duplicates Z: 54 40.763 2.167 0.571 0.488 0.962 0.623 CB 1.729 50 residues pruned to eliminate duplicates Z: 6 6.399 1.722 0.491 0.399 1.000 0.600 CA 1.240 6 residues pruned to eliminate duplicates Z: 46 30.367 2.082 0.510 0.413 0.956 0.600 CB 1.650 46 residues pruned to eliminate duplicates Z: 10 16.869 2.058 0.729 0.604 0.889 0.667 CA 1.610 10 residues pruned to eliminate duplicates Z: 9 14.098 2.011 0.913 0.542 0.750 0.750 C 1.658 9 residues pruned to eliminate duplicates Z: 45 31.780 2.135 0.606 0.409 0.932 0.545 CB 1.650 45 residues pruned to eliminate duplicates Z: 8 10.701 2.049 0.749 0.537 0.714 0.571 CB 1.523 8 residues pruned to eliminate duplicates Z: 46 35.212 2.096 0.613 0.466 0.978 0.667 CB 1.643 46 residues pruned to eliminate duplicates Z: 51 35.800 2.132 0.530 0.495 0.920 0.660 CB 1.696 51 residues pruned to eliminate duplicates Z: 19 24.812 2.078 0.831 0.570 0.833 0.611 CB 1.724 19 residues pruned to eliminate duplicates Z: 19 23.873 1.972 0.837 0.582 0.889 0.611 C 1.616 19 residues pruned to eliminate duplicates Z: 11 20.617 2.138 1.012 0.582 0.900 0.600 CB 1.556 11 residues pruned to eliminate duplicates Z: 10 21.099 2.138 0.926 0.613 0.889 0.556 CB 1.726 10 residues pruned to eliminate duplicates Z: 9 14.984 2.065 0.764 0.552 0.875 0.750 CB 1.580 9 residues pruned to eliminate duplicates Z: 10 18.928 2.113 0.869 0.553 0.889 0.667 CB 1.706 10 residues pruned to eliminate duplicates Z: 7 26.219 2.375 0.976 0.676 1.000 0.833 C 1.940 7 residues pruned to eliminate duplicates Z: 8 24.234 2.219 1.267 0.632 0.857 0.714 CB 1.878 9 residues pruned to eliminate duplicates 167 residues left after pruning, divided into chains as follows: A: 63 B: 29 C: 21 D: 54 CC for partial structure against native data = 38.12 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.491, Connect. = 0.789 for dens.mod. cycle 1 = 0.300, Contrast = 0.555, Connect. = 0.809 for dens.mod. cycle 2 = 0.300, Contrast = 0.669, Connect. = 0.838 for dens.mod. cycle 3 = 0.300, Contrast = 0.671, Connect. = 0.840 for dens.mod. cycle 4 = 0.300, Contrast = 0.681, Connect. = 0.841 for dens.mod. cycle 5 = 0.300, Contrast = 0.684, Connect. = 0.843 for dens.mod. cycle 6 = 0.300, Contrast = 0.689, Connect. = 0.844 for dens.mod. cycle 7 = 0.300, Contrast = 0.692, Connect. = 0.845 for dens.mod. cycle 8 = 0.300, Contrast = 0.696, Connect. = 0.846 for dens.mod. cycle 9 = 0.300, Contrast = 0.697, Connect. = 0.846 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.52 - 2.77 - 2.41 - 2.19 - 2.03 - 1.91 - 1.81 - 1.73 - 1.66 - 1.61 0.697 0.726 0.734 0.724 0.734 0.710 0.673 0.628 0.583 0.536 0.878 0.903 0.898 0.870 0.869 0.842 0.796 0.744 0.680 0.623 N 2893 2935 2934 2885 2905 2893 2994 2929 3056 2485 Estimated mean FOM = 0.676 Pseudo-free CC = 69.89 % Best trace (cycle 1 with CC 38.52%) was saved as ./2ozj-1.6-parrot-mrncs/2ozj-1.6-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.8 - Setup, data input and phasing 5.8 - FFTs and peak-searches 19.6 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 667.8 - Tripeptide search 3468.5 - Chain tracing 0.0 - NCS analysis 8.4 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 20:14:00 Total time: 4171.28 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 69.83 Used memory is bytes: 26446504