++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:48:38 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-noncs/2ozj-1.6-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2ozj-1.6-parrot-noncs/2ozj-1.6-parrot-noncs.ins Phases from ./2ozj-1.6-parrot-noncs/2ozj-1.6-parrot-noncs.phi Native data from ./2ozj-1.6-parrot-noncs/2ozj-1.6-parrot-noncs.hkl Listing output to ./2ozj-1.6-parrot-noncs/2ozj-1.6-parrot-noncs.lst Phases output to ./2ozj-1.6-parrot-noncs/2ozj-1.6-parrot-noncs.phs Poly-Ala trace output to ./2ozj-1.6-parrot-noncs/2ozj-1.6-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 2 2 21 Allowed origin shift code: 5 28909 Reflections read from file ./2ozj-1.6-parrot-noncs/2ozj-1.6-parrot-noncs.phi 28909 Reflections read from file ./2ozj-1.6-parrot-noncs/2ozj-1.6-parrot-noncs.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 = 0.340, Connect. = 0.769 for dens.mod. cycle 1 = 0.300, Contrast = 0.445, Connect. = 0.793 for dens.mod. cycle 2 = 0.300, Contrast = 0.585, Connect. = 0.826 for dens.mod. cycle 3 = 0.300, Contrast = 0.623, Connect. = 0.834 for dens.mod. cycle 4 = 0.300, Contrast = 0.640, Connect. = 0.838 for dens.mod. cycle 5 = 0.300, Contrast = 0.651, Connect. = 0.841 for dens.mod. cycle 6 = 0.300, Contrast = 0.658, Connect. = 0.842 for dens.mod. cycle 7 = 0.300, Contrast = 0.664, Connect. = 0.843 for dens.mod. cycle 8 = 0.300, Contrast = 0.668, Connect. = 0.843 for dens.mod. cycle 9 = 0.300, Contrast = 0.671, Connect. = 0.844 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1081 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 24.300 2.166 1.483 0.535 0.800 0.600 CB 1.726 B: 7 19.450 1.945 1.205 0.779 0.833 0.667 O 1.736 C: 8 15.059 1.868 0.791 0.663 1.000 0.429 CA 1.462 9 residues pruned to eliminate duplicates D: 8 23.316 2.243 1.474 0.543 0.857 0.714 CA 1.777 11 residues pruned to eliminate duplicates E: 23 30.161 2.110 1.558 0.436 0.864 0.636 CB 1.474 F: 22 27.320 2.194 0.873 0.542 0.857 0.667 CB 1.624 G: 48 39.220 2.125 1.159 0.468 0.894 0.574 CB 1.441 45 residues pruned to eliminate duplicates H: 17 10.802 1.757 0.632 0.371 0.812 0.500 CB 1.332 I: 12 16.143 1.947 1.033 0.495 0.818 0.636 CB 1.510 J: 29 24.607 2.045 0.872 0.455 0.893 0.571 CB 1.425 25 residues pruned to eliminate duplicates K: 48 39.761 2.136 1.201 0.459 0.915 0.553 CB 1.407 48 residues pruned to eliminate duplicates L: 18 27.841 2.131 1.087 0.547 0.824 0.647 C 1.760 12 residues pruned to eliminate duplicates M: 14 23.222 2.176 1.159 0.470 0.846 0.615 CB 1.671 17 residues pruned to eliminate duplicates N: 10 16.883 1.870 1.000 0.605 0.889 0.667 C 1.533 10 residues pruned to eliminate duplicates O: 23 29.606 2.229 0.923 0.547 0.909 0.727 CB 1.547 28 residues pruned to eliminate duplicates P: 23 29.619 2.209 0.961 0.591 0.864 0.591 CB 1.547 23 residues pruned to eliminate duplicates Q: 18 34.111 2.129 1.526 0.488 0.882 0.647 CB 1.765 18 residues pruned to eliminate duplicates R: 27 25.538 2.209 0.717 0.361 0.885 0.423 CA 1.733 15 residues pruned to eliminate duplicates S: 11 32.846 2.193 1.572 0.632 1.000 0.700 CA 1.627 7 residues pruned to eliminate duplicates T: 11 21.083 2.019 1.021 0.590 0.900 0.900 CB 1.666 15 residues pruned to eliminate duplicates U: 25 23.969 2.272 0.663 0.322 0.875 0.375 CB 1.801 21 residues pruned to eliminate duplicates V: 10 17.305 2.159 1.048 0.428 0.889 0.556 CB 1.582 10 residues pruned to eliminate duplicates W: 9 19.030 2.251 0.866 0.544 0.875 0.875 CA 1.754 9 residues pruned to eliminate duplicates X: 33 21.525 1.994 0.702 0.341 0.938 0.625 CB 1.422 Y: 18 31.841 2.267 1.494 0.491 0.824 0.765 CB 1.673 18 residues pruned to eliminate duplicates Z: 15 14.466 1.950 1.131 0.486 0.786 0.571 CB 1.201 Z: 11 15.227 1.996 0.832 0.538 0.800 0.600 CB 1.586 11 residues pruned to eliminate duplicates Z: 24 24.772 2.197 0.942 0.533 0.783 0.652 CB 1.497 24 residues pruned to eliminate duplicates Z: 7 6.498 1.882 0.438 0.355 0.833 0.333 CB 1.376 7 residues pruned to eliminate duplicates Z: 13 6.798 1.855 0.304 0.338 0.750 0.667 CB 1.291 Z: 15 17.654 2.100 1.060 0.378 0.714 0.500 C 1.740 15 residues pruned to eliminate duplicates Z: 15 21.458 2.368 0.774 0.320 0.929 0.643 CA 1.793 15 residues pruned to eliminate duplicates Z: 9 20.794 2.067 0.961 0.576 1.000 0.625 CA 1.685 8 residues pruned to eliminate duplicates Z: 12 17.896 1.933 0.972 0.601 0.909 0.455 CB 1.413 12 residues pruned to eliminate duplicates Z: 43 39.167 2.227 1.127 0.490 0.857 0.619 CB 1.504 43 residues pruned to eliminate duplicates Z: 33 42.947 2.380 0.908 0.412 1.000 0.625 CB 1.833 29 residues pruned to eliminate duplicates Z: 32 43.202 2.251 1.371 0.454 0.871 0.774 CB 1.749 24 residues pruned to eliminate duplicates Z: 12 21.643 2.147 1.348 0.474 0.818 0.545 CB 1.624 12 residues pruned to eliminate duplicates Z: 34 36.956 2.213 0.937 0.484 0.939 0.667 CB 1.624 35 residues pruned to eliminate duplicates Z: 6 18.249 2.162 1.467 0.811 0.600 0.200 C 1.945 6 residues pruned to eliminate duplicates Z: 8 14.071 1.907 0.635 0.693 1.000 0.714 CA 1.430 8 residues pruned to eliminate duplicates Z: 9 6.232 1.488 0.912 0.294 0.875 0.250 CB 1.114 9 residues pruned to eliminate duplicates Z: 10 14.484 2.143 0.853 0.380 0.778 0.556 C 1.776 10 residues pruned to eliminate duplicates Z: 25 24.551 2.151 0.816 0.521 0.875 0.583 CB 1.436 25 residues pruned to eliminate duplicates Z: 7 4.193 1.811 -0.062 0.284 0.833 0.833 CB 1.543 7 residues pruned to eliminate duplicates Z: 10 16.998 2.012 1.232 0.542 0.778 0.444 CB 1.557 9 residues pruned to eliminate duplicates Z: 7 12.430 2.259 0.630 0.357 1.000 0.667 CA 1.608 7 residues pruned to eliminate duplicates Z: 11 16.681 2.245 1.097 0.354 0.800 0.600 CA 1.639 11 residues pruned to eliminate duplicates Z: 46 37.215 2.170 1.056 0.491 0.867 0.689 CB 1.447 46 residues pruned to eliminate duplicates Z: 16 25.734 2.133 0.891 0.480 0.933 0.667 CB 1.801 16 residues pruned to eliminate duplicates Z: 10 9.091 1.838 0.837 0.599 0.778 0.667 CB 1.050 10 residues pruned to eliminate duplicates Z: 33 24.699 1.988 0.695 0.421 0.969 0.656 CB 1.452 9 residues pruned to eliminate duplicates Z: 8 10.721 1.588 0.800 0.833 0.857 0.714 CA 1.241 8 residues pruned to eliminate duplicates Z: 36 40.151 2.265 0.881 0.411 0.971 0.657 CB 1.800 36 residues pruned to eliminate duplicates Z: 17 12.685 1.889 1.028 0.420 0.750 0.625 CB 1.200 17 residues pruned to eliminate duplicates Z: 17 31.715 2.219 1.320 0.509 0.812 0.750 CB 1.878 17 residues pruned to eliminate duplicates Z: 9 14.614 1.903 1.123 0.551 0.750 0.750 C 1.622 9 residues pruned to eliminate duplicates Z: 10 35.594 2.268 1.846 0.664 0.889 0.778 CA 1.776 11 residues pruned to eliminate duplicates Z: 15 13.862 1.931 0.940 0.457 0.786 0.714 CB 1.315 16 residues pruned to eliminate duplicates Z: 8 13.922 1.912 1.035 0.590 0.857 0.857 CB 1.447 8 residues pruned to eliminate duplicates Z: 26 17.073 2.000 0.673 0.453 0.840 0.560 CB 1.274 26 residues pruned to eliminate duplicates Z: 15 11.920 1.821 0.816 0.377 0.857 0.500 CB 1.282 15 residues pruned to eliminate duplicates Z: 11 3.922 1.357 0.446 0.262 0.900 0.600 CB 0.922 5 residues pruned to eliminate duplicates Z: 8 10.157 1.993 0.742 0.426 0.857 0.714 CB 1.394 8 residues pruned to eliminate duplicates Z: 6 11.464 1.899 0.318 0.799 1.000 0.400 CA 1.577 6 residues pruned to eliminate duplicates Z: 45 33.438 2.021 0.784 0.453 0.977 0.750 CB 1.502 45 residues pruned to eliminate duplicates Z: 22 11.191 1.783 0.382 0.508 0.905 0.571 CB 1.086 Z: 33 37.719 2.321 0.945 0.427 0.875 0.594 CB 1.822 33 residues pruned to eliminate duplicates Z: 39 30.388 2.029 0.863 0.431 0.921 0.711 CB 1.520 39 residues pruned to eliminate duplicates Z: 32 26.513 2.090 0.743 0.364 1.000 0.613 CB 1.513 32 residues pruned to eliminate duplicates Z: 10 11.482 2.078 0.808 0.352 0.778 0.444 CB 1.537 10 residues pruned to eliminate duplicates Z: 49 36.205 2.107 0.988 0.499 0.875 0.708 CB 1.426 49 residues pruned to eliminate duplicates Z: 9 10.524 1.769 0.982 0.517 0.750 0.625 CB 1.391 9 residues pruned to eliminate duplicates Z: 22 12.507 1.801 0.511 0.563 0.857 0.714 CB 1.101 22 residues pruned to eliminate duplicates Z: 29 43.310 2.321 0.974 0.528 1.000 0.643 CB 1.738 34 residues pruned to eliminate duplicates Z: 14 19.279 1.797 1.048 0.619 0.846 0.769 CA 1.534 14 residues pruned to eliminate duplicates Z: 26 25.047 2.083 0.866 0.507 0.880 0.640 CB 1.455 26 residues pruned to eliminate duplicates Z: 6 6.625 1.892 0.157 0.448 1.000 0.800 CB 1.428 6 residues pruned to eliminate duplicates Z: 8 15.626 1.895 0.778 0.647 1.000 0.857 CB 1.528 8 residues pruned to eliminate duplicates Z: 19 17.429 1.962 0.887 0.467 0.833 0.500 CB 1.377 19 residues pruned to eliminate duplicates Z: 9 16.935 2.048 0.699 0.659 1.000 0.750 CB 1.484 9 residues pruned to eliminate duplicates Z: 22 10.825 1.799 0.470 0.474 0.857 0.571 CB 1.071 22 residues pruned to eliminate duplicates Z: 8 10.711 1.942 0.652 0.402 0.857 0.429 CA 1.633 8 residues pruned to eliminate duplicates Z: 14 19.497 1.831 1.055 0.590 0.923 0.538 C 1.428 14 residues pruned to eliminate duplicates Z: 43 37.273 2.166 1.078 0.468 0.881 0.548 CB 1.498 43 residues pruned to eliminate duplicates Z: 13 24.811 2.100 1.272 0.515 0.917 0.667 CB 1.613 13 residues pruned to eliminate duplicates Z: 12 12.496 1.852 0.611 0.525 0.909 0.545 CB 1.356 12 residues pruned to eliminate duplicates Z: 41 29.052 2.012 0.728 0.377 1.000 0.575 CB 1.507 41 residues pruned to eliminate duplicates Z: 16 10.268 1.774 0.385 0.574 0.933 0.533 CB 1.077 17 residues pruned to eliminate duplicates Z: 7 6.572 1.935 0.355 0.628 0.667 0.500 CA 1.361 7 residues pruned to eliminate duplicates Z: 20 14.591 1.979 0.505 0.558 0.895 0.684 CB 1.188 20 residues pruned to eliminate duplicates Z: 7 10.026 1.738 0.442 0.795 0.833 0.333 C 1.513 Z: 7 13.545 2.007 0.925 0.613 0.833 0.667 N 1.543 Z: 7 21.272 2.060 1.017 0.730 1.000 0.833 N 1.699 8 residues pruned to eliminate duplicates Z: 8 19.309 2.289 0.631 0.763 1.000 0.571 CA 1.548 8 residues pruned to eliminate duplicates Z: 34 40.666 2.294 0.937 0.438 1.000 0.606 CB 1.697 39 residues pruned to eliminate duplicates Z: 22 13.362 1.815 0.653 0.513 0.857 0.619 CB 1.119 22 residues pruned to eliminate duplicates Z: 10 4.274 1.546 0.595 0.301 0.778 0.444 CB 0.928 Z: 23 25.029 2.125 0.611 0.486 1.000 0.818 CB 1.580 23 residues pruned to eliminate duplicates Z: 34 38.493 2.286 0.961 0.437 0.909 0.697 CB 1.755 35 residues pruned to eliminate duplicates Z: 34 24.725 2.002 0.634 0.446 0.970 0.667 CB 1.435 41 residues pruned to eliminate duplicates Z: 17 10.294 1.791 0.685 0.558 0.812 0.625 CB 0.992 17 residues pruned to eliminate duplicates Z: 10 8.037 1.829 0.677 0.589 0.889 0.778 CB 0.903 10 residues pruned to eliminate duplicates Z: 15 14.749 1.855 0.567 0.630 1.000 0.786 CB 1.200 15 residues pruned to eliminate duplicates Z: 22 41.133 2.429 1.345 0.450 0.810 0.667 CB 2.049 21 residues pruned to eliminate duplicates Z: 22 15.999 1.873 0.650 0.529 0.810 0.619 CB 1.356 30 residues pruned to eliminate duplicates Z: 11 13.332 2.086 0.721 0.399 0.800 0.600 CB 1.633 11 residues pruned to eliminate duplicates Z: 34 23.831 1.949 0.759 0.401 0.970 0.576 CB 1.385 34 residues pruned to eliminate duplicates Z: 34 34.003 2.261 0.810 0.374 0.939 0.606 CB 1.761 34 residues pruned to eliminate duplicates Z: 47 41.528 2.149 1.134 0.503 0.891 0.652 CB 1.494 47 residues pruned to eliminate duplicates Z: 7 21.057 2.048 1.270 0.816 1.000 1.000 CA 1.405 7 residues pruned to eliminate duplicates Z: 21 26.842 2.191 0.894 0.503 0.900 0.600 CB 1.601 22 residues pruned to eliminate duplicates Z: 34 35.689 2.072 0.975 0.527 0.939 0.667 CB 1.574 33 residues pruned to eliminate duplicates Z: 14 31.579 2.422 1.067 0.577 0.846 0.769 CB 1.920 14 residues pruned to eliminate duplicates Z: 45 27.102 1.954 0.607 0.434 0.977 0.523 CB 1.426 45 residues pruned to eliminate duplicates Z: 6 2.191 1.337 0.683 0.221 0.800 0.400 N 0.755 Z: 22 11.590 1.799 0.326 0.564 0.857 0.619 CB 1.163 22 residues pruned to eliminate duplicates Z: 7 2.346 1.378 0.466 0.239 0.667 0.500 O 0.963 Z: 6 10.554 1.905 0.266 0.836 1.000 0.600 CA 1.465 6 residues pruned to eliminate duplicates Z: 8 14.511 1.934 0.555 0.544 1.000 0.571 CA 1.747 5 residues pruned to eliminate duplicates 7 1.395 1.364 0.323 0.512 0.667 0.667 CB 0.468 ? Z: 8 11.475 1.638 0.727 0.694 1.000 0.714 CA 1.284 8 residues pruned to eliminate duplicates Z: 23 32.833 2.238 0.961 0.584 0.955 0.682 CB 1.542 23 residues pruned to eliminate duplicates Z: 21 10.505 1.797 0.443 0.443 0.800 0.550 CB 1.201 21 residues pruned to eliminate duplicates Z: 24 29.515 2.136 0.978 0.573 0.913 0.652 CB 1.487 24 residues pruned to eliminate duplicates Z: 11 10.533 1.681 0.536 0.504 0.900 0.600 C 1.427 9 residues pruned to eliminate duplicates Z: 30 40.719 2.364 0.821 0.497 1.000 0.621 CB 1.761 30 residues pruned to eliminate duplicates Z: 11 32.657 2.242 1.400 0.540 1.000 0.700 C 1.846 11 residues pruned to eliminate duplicates Z: 13 12.618 1.808 0.719 0.516 0.833 0.667 CB 1.385 14 residues pruned to eliminate duplicates Z: 27 32.996 2.286 0.821 0.438 0.962 0.615 CB 1.723 28 residues pruned to eliminate duplicates Z: 8 3.301 1.518 0.126 0.249 0.857 0.286 N 1.136 Z: 47 28.414 2.058 0.978 0.441 0.826 0.543 CB 1.323 47 residues pruned to eliminate duplicates Z: 13 16.803 2.249 0.875 0.227 1.000 0.583 CA 1.582 13 residues pruned to eliminate duplicates Z: 35 25.288 2.029 0.597 0.462 0.912 0.676 CB 1.525 35 residues pruned to eliminate duplicates Z: 31 46.064 2.415 1.480 0.423 0.800 0.667 CB 1.901 31 residues pruned to eliminate duplicates Z: 31 23.822 1.937 0.692 0.413 0.933 0.600 CB 1.558 31 residues pruned to eliminate duplicates Z: 6 2.242 1.576 0.257 0.390 0.600 0.400 N 0.948 Z: 8 12.161 2.189 0.946 0.292 0.857 0.429 CA 1.591 8 residues pruned to eliminate duplicates Z: 22 9.991 1.682 0.531 0.362 0.810 0.571 CB 1.213 22 residues pruned to eliminate duplicates Z: 8 5.508 1.684 0.343 0.633 0.857 0.714 CB 0.948 Z: 10 19.075 2.094 0.701 0.544 1.000 0.444 CB 1.709 10 residues pruned to eliminate duplicates Z: 17 25.705 2.430 0.950 0.295 0.875 0.625 CA 1.949 17 residues pruned to eliminate duplicates Z: 20 31.103 2.073 0.998 0.607 0.895 0.842 CB 1.739 30 residues pruned to eliminate duplicates Z: 7 2.513 1.453 0.121 0.536 0.833 0.500 CB 0.729 7 residues pruned to eliminate duplicates Z: 16 15.197 1.885 0.934 0.428 0.867 0.733 CB 1.339 15 residues pruned to eliminate duplicates Z: 24 22.299 2.071 0.670 0.426 1.000 0.696 CB 1.451 24 residues pruned to eliminate duplicates Z: 24 28.893 2.200 1.042 0.546 0.870 0.696 CB 1.474 24 residues pruned to eliminate duplicates Z: 34 25.008 2.004 0.772 0.373 0.939 0.515 CB 1.495 34 residues pruned to eliminate duplicates Z: 23 29.162 2.044 1.639 0.455 0.864 0.682 CB 1.397 23 residues pruned to eliminate duplicates Z: 9 3.869 1.758 -0.191 0.518 0.875 0.875 CB 1.080 6 residues pruned to eliminate duplicates Z: 8 2.941 1.744 -0.046 0.431 0.714 0.429 N 1.005 3 residues pruned to eliminate duplicates Z: 18 13.287 1.894 0.557 0.495 0.882 0.588 CB 1.245 26 residues pruned to eliminate duplicates Z: 7 11.984 1.815 0.745 0.768 0.833 0.667 C 1.462 7 residues pruned to eliminate duplicates Z: 26 32.092 2.318 0.745 0.417 0.960 0.600 CA 1.804 26 residues pruned to eliminate duplicates Z: 15 31.191 2.110 1.344 0.573 0.857 0.714 C 1.833 15 residues pruned to eliminate duplicates 166 residues left after pruning, divided into chains as follows: A: 32 B: 13 C: 58 D: 21 E: 7 F: 7 G: 28 CC for partial structure against native data = 36.16 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.480, Connect. = 0.786 for dens.mod. cycle 1 = 0.300, Contrast = 0.552, Connect. = 0.809 for dens.mod. cycle 2 = 0.300, Contrast = 0.647, Connect. = 0.834 for dens.mod. cycle 3 = 0.300, Contrast = 0.655, Connect. = 0.837 for dens.mod. cycle 4 = 0.300, Contrast = 0.664, Connect. = 0.839 for dens.mod. cycle 5 = 0.300, Contrast = 0.669, Connect. = 0.840 for dens.mod. cycle 6 = 0.300, Contrast = 0.673, Connect. = 0.841 for dens.mod. cycle 7 = 0.300, Contrast = 0.676, Connect. = 0.842 for dens.mod. cycle 8 = 0.300, Contrast = 0.678, Connect. = 0.842 for dens.mod. cycle 9 = 0.300, Contrast = 0.681, Connect. = 0.843 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1136 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 235 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 58 40.214 2.113 0.860 0.433 0.912 0.561 CB 1.593 B: 7 15.854 2.162 0.762 0.821 0.833 0.500 CA 1.543 7 residues pruned to eliminate duplicates C: 41 39.862 2.289 1.028 0.490 0.875 0.600 CB 1.568 D: 8 20.699 2.173 1.383 0.545 0.857 0.571 CB 1.687 8 residues pruned to eliminate duplicates E: 17 27.612 2.154 1.251 0.488 0.875 0.562 CA 1.646 16 residues pruned to eliminate duplicates F: 41 38.890 2.210 0.989 0.531 0.900 0.600 CB 1.508 41 residues pruned to eliminate duplicates G: 23 31.814 2.278 0.948 0.557 0.909 0.727 CB 1.591 23 residues pruned to eliminate duplicates H: 24 31.254 2.217 0.893 0.599 0.913 0.696 CB 1.548 24 residues pruned to eliminate duplicates I: 7 11.595 2.037 0.389 0.787 0.833 0.833 CA 1.559 7 residues pruned to eliminate duplicates J: 46 40.401 2.212 1.038 0.448 0.911 0.600 CB 1.547 45 residues pruned to eliminate duplicates K: 19 17.448 1.975 1.005 0.321 0.833 0.500 CB 1.517 19 residues pruned to eliminate duplicates L: 9 20.620 2.144 1.172 0.491 0.875 0.750 CB 1.805 9 residues pruned to eliminate duplicates M: 23 31.816 2.300 0.794 0.582 0.955 0.773 CB 1.591 23 residues pruned to eliminate duplicates N: 9 10.767 2.098 0.951 0.394 0.625 0.375 CB 1.663 9 residues pruned to eliminate duplicates O: 9 14.741 1.817 0.946 0.629 0.875 0.625 CA 1.492 P: 30 28.461 2.267 0.690 0.341 0.897 0.414 CA 1.829 30 residues pruned to eliminate duplicates Q: 23 24.975 2.269 0.703 0.542 0.864 0.727 CB 1.531 23 residues pruned to eliminate duplicates R: 8 13.710 1.868 1.092 0.515 0.857 0.429 CA 1.524 S: 33 27.281 2.208 0.744 0.348 0.844 0.562 CA 1.751 33 residues pruned to eliminate duplicates T: 25 28.188 2.178 0.970 0.536 0.875 0.667 CB 1.480 25 residues pruned to eliminate duplicates U: 47 40.637 2.175 1.038 0.471 0.913 0.674 CB 1.525 42 residues pruned to eliminate duplicates V: 13 20.653 2.015 1.149 0.473 0.917 0.583 CA 1.543 12 residues pruned to eliminate duplicates W: 42 43.448 2.295 1.066 0.541 0.878 0.683 CB 1.565 47 residues pruned to eliminate duplicates X: 23 18.254 1.992 0.809 0.470 0.864 0.636 CB 1.290 Y: 47 40.475 2.199 1.047 0.474 0.913 0.543 CB 1.490 47 residues pruned to eliminate duplicates Z: 15 21.473 2.327 0.564 0.333 1.000 0.643 CA 1.893 15 residues pruned to eliminate duplicates Z: 34 19.119 1.994 0.455 0.310 0.939 0.515 CB 1.507 Z: 24 26.075 2.236 0.777 0.514 0.870 0.696 CB 1.552 24 residues pruned to eliminate duplicates Z: 23 28.011 2.256 0.762 0.565 0.909 0.727 CB 1.551 23 residues pruned to eliminate duplicates Z: 8 23.095 1.982 1.342 0.664 1.000 0.714 C 1.616 6 residues pruned to eliminate duplicates Z: 32 36.929 2.432 0.725 0.397 0.935 0.581 CA 1.884 33 residues pruned to eliminate duplicates Z: 9 15.805 2.173 0.783 0.586 0.875 0.750 CA 1.517 9 residues pruned to eliminate duplicates Z: 24 30.005 2.245 0.870 0.589 0.870 0.609 CB 1.573 24 residues pruned to eliminate duplicates Z: 44 33.494 2.093 0.654 0.422 1.000 0.558 CB 1.600 35 residues pruned to eliminate duplicates Z: 28 21.158 1.955 0.967 0.498 0.852 0.704 CB 1.246 23 residues pruned to eliminate duplicates Z: 41 41.349 2.319 0.989 0.523 0.875 0.725 CB 1.583 41 residues pruned to eliminate duplicates Z: 32 27.319 2.140 0.554 0.395 1.000 0.581 CB 1.649 32 residues pruned to eliminate duplicates Z: 7 12.148 2.042 0.359 0.646 1.000 0.333 CA 1.560 7 residues pruned to eliminate duplicates Z: 7 33.523 2.395 1.998 0.650 0.833 0.667 CA 1.989 7 residues pruned to eliminate duplicates Z: 9 19.239 2.279 1.159 0.402 0.875 0.375 CA 1.751 8 residues pruned to eliminate duplicates Z: 26 34.534 2.313 0.964 0.543 0.880 0.760 CB 1.656 26 residues pruned to eliminate duplicates Z: 46 42.254 2.220 1.054 0.471 0.933 0.600 CB 1.525 46 residues pruned to eliminate duplicates Z: 15 25.551 2.207 1.071 0.514 0.786 0.643 N 1.875 15 residues pruned to eliminate duplicates Z: 9 26.528 2.348 1.184 0.636 1.000 0.875 CA 1.610 9 residues pruned to eliminate duplicates Z: 46 39.724 2.217 1.000 0.478 0.889 0.667 CB 1.537 42 residues pruned to eliminate duplicates Z: 47 39.037 2.194 1.005 0.467 0.870 0.609 CB 1.555 47 residues pruned to eliminate duplicates Z: 12 13.860 2.112 0.836 0.475 0.818 0.818 CB 1.351 12 residues pruned to eliminate duplicates Z: 14 13.278 1.824 0.596 0.550 0.923 0.538 CB 1.305 14 residues pruned to eliminate duplicates Z: 35 26.744 2.204 0.763 0.374 0.824 0.588 CB 1.641 27 residues pruned to eliminate duplicates Z: 19 26.556 2.301 0.888 0.570 0.889 0.722 CB 1.515 19 residues pruned to eliminate duplicates Z: 32 44.885 2.466 0.901 0.454 0.968 0.645 CA 1.863 41 residues pruned to eliminate duplicates Z: 42 31.561 2.117 0.528 0.440 0.976 0.634 CB 1.662 42 residues pruned to eliminate duplicates Z: 15 22.800 2.059 0.898 0.545 0.857 0.643 CB 1.741 25 residues pruned to eliminate duplicates Z: 8 7.306 1.879 0.457 0.367 0.857 0.429 CB 1.357 Z: 27 43.617 2.410 1.167 0.474 0.846 0.615 C 1.987 72 residues pruned to eliminate duplicates Z: 18 35.916 2.281 1.253 0.526 0.882 0.706 CB 1.873 Z: 34 24.962 2.043 0.592 0.351 0.939 0.606 CB 1.671 34 residues pruned to eliminate duplicates Z: 10 16.148 2.204 0.902 0.467 0.889 0.778 CB 1.493 10 residues pruned to eliminate duplicates Z: 43 28.893 2.061 0.581 0.400 0.976 0.643 CB 1.557 43 residues pruned to eliminate duplicates Z: 30 50.613 2.438 1.329 0.511 0.862 0.724 CB 1.900 30 residues pruned to eliminate duplicates Z: 22 31.314 2.308 0.836 0.587 0.905 0.667 CB 1.640 22 residues pruned to eliminate duplicates Z: 46 37.681 2.200 0.982 0.460 0.889 0.600 CB 1.510 46 residues pruned to eliminate duplicates Z: 46 39.799 2.203 1.020 0.496 0.889 0.689 CB 1.506 46 residues pruned to eliminate duplicates Z: 29 28.895 2.218 0.523 0.405 0.929 0.464 CB 1.923 29 residues pruned to eliminate duplicates Z: 7 22.078 2.136 1.249 0.709 0.833 0.833 CA 1.862 7 residues pruned to eliminate duplicates Z: 14 13.970 1.741 0.940 0.545 0.769 0.538 CB 1.428 14 residues pruned to eliminate duplicates Z: 33 41.568 2.402 0.891 0.443 0.938 0.719 CA 1.830 33 residues pruned to eliminate duplicates Z: 43 31.246 2.087 0.601 0.428 0.976 0.643 CB 1.592 43 residues pruned to eliminate duplicates Z: 33 32.530 2.214 0.754 0.478 0.906 0.562 CA 1.670 33 residues pruned to eliminate duplicates Z: 16 18.027 1.999 0.742 0.529 0.933 0.600 CB 1.392 17 residues pruned to eliminate duplicates Z: 7 10.155 1.743 0.406 0.742 1.000 0.667 C 1.362 7 residues pruned to eliminate duplicates Z: 25 27.586 2.353 0.682 0.352 0.875 0.458 CA 1.908 25 residues pruned to eliminate duplicates Z: 32 26.995 2.152 0.511 0.396 1.000 0.548 CB 1.665 32 residues pruned to eliminate duplicates Z: 33 28.125 2.120 0.585 0.394 1.000 0.625 CB 1.655 33 residues pruned to eliminate duplicates Z: 8 10.962 1.931 0.848 0.435 0.714 0.571 C 1.739 6 residues pruned to eliminate duplicates Z: 44 34.210 2.174 0.943 0.445 0.860 0.651 CB 1.519 44 residues pruned to eliminate duplicates Z: 31 39.528 2.381 0.751 0.501 0.967 0.700 CA 1.789 31 residues pruned to eliminate duplicates Z: 7 7.618 1.877 0.476 0.504 0.833 0.667 CB 1.342 7 residues pruned to eliminate duplicates Z: 36 27.554 2.101 0.784 0.476 0.886 0.600 CB 1.437 36 residues pruned to eliminate duplicates Z: 17 27.897 2.268 0.889 0.546 0.812 0.625 CB 1.917 17 residues pruned to eliminate duplicates Z: 9 6.956 1.858 0.256 0.274 0.875 0.375 CB 1.556 9 residues pruned to eliminate duplicates Z: 20 19.363 1.900 0.508 0.482 0.947 0.526 CB 1.667 20 residues pruned to eliminate duplicates Z: 48 40.637 2.273 0.733 0.490 0.915 0.681 CB 1.662 28 residues pruned to eliminate duplicates Z: 30 27.838 2.133 0.551 0.424 1.000 0.552 CB 1.691 30 residues pruned to eliminate duplicates Z: 45 30.576 2.077 0.632 0.427 0.932 0.636 CB 1.575 20 residues pruned to eliminate duplicates Z: 6 3.248 1.534 -0.145 0.428 1.000 0.400 N 1.194 Z: 30 18.554 1.847 0.812 0.473 0.828 0.690 CB 1.278 30 residues pruned to eliminate duplicates Z: 18 19.011 2.047 1.029 0.480 0.824 0.588 CB 1.375 18 residues pruned to eliminate duplicates Z: 9 18.722 2.181 0.949 0.386 1.000 0.625 CB 1.756 9 residues pruned to eliminate duplicates Z: 9 12.159 1.878 0.872 0.510 0.750 0.625 CA 1.613 9 residues pruned to eliminate duplicates Z: 28 30.265 2.295 0.725 0.395 0.926 0.593 CA 1.776 14 residues pruned to eliminate duplicates Z: 24 26.252 2.192 0.759 0.503 0.870 0.739 CB 1.627 24 residues pruned to eliminate duplicates Z: 11 10.964 1.961 0.717 0.453 0.800 0.600 CA 1.351 11 residues pruned to eliminate duplicates Z: 26 20.230 1.937 0.901 0.402 0.880 0.560 CB 1.384 26 residues pruned to eliminate duplicates Z: 27 19.538 1.977 0.339 0.437 1.000 0.538 CB 1.545 27 residues pruned to eliminate duplicates Z: 43 24.819 2.022 0.456 0.377 0.929 0.571 CB 1.598 43 residues pruned to eliminate duplicates Z: 7 2.542 1.832 0.156 0.537 0.833 0.333 CB 0.567 3 residues pruned to eliminate duplicates Z: 24 48.476 2.451 1.197 0.519 0.913 0.696 CB 2.017 24 residues pruned to eliminate duplicates Z: 7 3.246 1.935 0.390 0.403 0.667 0.500 CB 0.818 Z: 43 28.126 2.056 0.519 0.436 0.929 0.643 CB 1.600 43 residues pruned to eliminate duplicates Z: 9 17.577 1.983 1.377 0.539 0.875 0.375 C 1.450 9 residues pruned to eliminate duplicates Z: 7 21.598 2.129 0.923 0.792 1.000 0.833 CA 1.667 7 residues pruned to eliminate duplicates Z: 24 34.859 2.258 0.927 0.600 0.957 0.783 CB 1.587 25 residues pruned to eliminate duplicates Z: 9 19.526 2.107 1.424 0.559 0.750 0.500 N 1.702 9 residues pruned to eliminate duplicates Z: 9 7.566 1.766 0.544 0.604 1.000 0.625 CB 0.889 9 residues pruned to eliminate duplicates Z: 34 22.124 2.064 0.380 0.382 0.970 0.667 CB 1.581 34 residues pruned to eliminate duplicates Z: 38 39.442 2.221 1.045 0.496 0.865 0.649 CB 1.657 38 residues pruned to eliminate duplicates Z: 8 11.688 1.760 0.648 0.697 1.000 0.714 CB 1.273 8 residues pruned to eliminate duplicates Z: 25 25.926 2.032 0.648 0.521 1.000 0.625 CB 1.548 25 residues pruned to eliminate duplicates Z: 7 5.007 1.974 0.234 0.558 0.667 0.500 N 1.189 Z: 40 27.527 1.993 0.494 0.463 0.974 0.718 CB 1.578 40 residues pruned to eliminate duplicates Z: 46 42.097 2.174 0.991 0.530 0.933 0.711 CB 1.508 46 residues pruned to eliminate duplicates Z: 7 19.475 2.204 0.618 0.756 1.000 1.000 CA 1.775 7 residues pruned to eliminate duplicates Z: 42 40.001 2.276 0.990 0.486 0.878 0.585 CB 1.593 42 residues pruned to eliminate duplicates Z: 24 16.170 1.925 0.378 0.417 0.957 0.522 CB 1.450 24 residues pruned to eliminate duplicates Z: 26 27.728 2.109 0.591 0.507 1.000 0.840 CB 1.642 26 residues pruned to eliminate duplicates Z: 9 9.065 1.472 0.504 0.724 1.000 0.500 CA 1.182 9 residues pruned to eliminate duplicates Z: 12 13.071 2.115 0.578 0.250 1.000 0.455 CA 1.575 12 residues pruned to eliminate duplicates Z: 21 33.245 2.347 0.903 0.545 0.900 0.750 CB 1.770 21 residues pruned to eliminate duplicates Z: 12 4.784 1.354 0.521 0.347 0.818 0.455 CB 1.012 12 residues pruned to eliminate duplicates Z: 11 9.547 1.765 0.694 0.405 0.800 0.600 CA 1.396 11 residues pruned to eliminate duplicates Z: 7 9.316 1.709 0.497 0.698 0.833 0.833 C 1.490 7 residues pruned to eliminate duplicates Z: 13 27.013 2.223 1.173 0.510 0.833 0.667 N 1.918 13 residues pruned to eliminate duplicates Z: 6 4.436 1.453 0.449 0.650 0.800 0.800 CB 1.024 6 residues pruned to eliminate duplicates Z: 11 15.928 1.999 0.629 0.618 0.800 0.800 CA 1.730 11 residues pruned to eliminate duplicates Z: 23 22.695 2.028 0.987 0.491 0.909 0.727 CB 1.332 23 residues pruned to eliminate duplicates Z: 8 17.401 2.171 0.614 0.717 0.857 0.857 CA 1.800 8 residues pruned to eliminate duplicates Z: 6 19.566 2.030 1.195 0.734 1.000 1.000 CA 1.592 6 residues pruned to eliminate duplicates Z: 36 25.377 2.036 0.452 0.439 1.000 0.686 CB 1.546 36 residues pruned to eliminate duplicates Z: 19 30.458 2.155 0.913 0.522 0.944 0.667 CB 1.805 23 residues pruned to eliminate duplicates Z: 27 22.845 1.998 0.907 0.523 0.885 0.731 CB 1.299 28 residues pruned to eliminate duplicates Z: 20 31.324 2.044 1.063 0.598 0.947 0.842 CB 1.638 20 residues pruned to eliminate duplicates Z: 17 7.696 1.718 0.595 0.349 0.750 0.438 CB 1.103 17 residues pruned to eliminate duplicates Z: 29 37.487 2.323 1.069 0.440 0.821 0.607 CB 1.908 29 residues pruned to eliminate duplicates Z: 23 31.957 2.273 0.849 0.561 0.955 0.682 CB 1.600 23 residues pruned to eliminate duplicates Z: 14 22.651 2.358 0.748 0.314 1.000 0.615 CA 1.873 14 residues pruned to eliminate duplicates Z: 11 8.917 1.790 0.712 0.369 0.800 0.500 CA 1.323 11 residues pruned to eliminate duplicates Z: 12 12.073 1.788 1.019 0.497 0.818 0.636 CB 1.236 12 residues pruned to eliminate duplicates Z: 24 33.950 2.342 0.698 0.525 0.957 0.652 CB 1.817 24 residues pruned to eliminate duplicates Z: 14 10.863 1.876 0.191 0.400 1.000 0.462 CA 1.498 14 residues pruned to eliminate duplicates Z: 33 31.126 2.264 0.624 0.397 0.938 0.656 CA 1.780 33 residues pruned to eliminate duplicates Z: 24 32.707 2.418 0.763 0.383 0.957 0.696 CA 1.894 25 residues pruned to eliminate duplicates Z: 46 33.972 2.032 0.572 0.499 1.000 0.644 CB 1.588 45 residues pruned to eliminate duplicates Z: 33 32.671 2.347 0.754 0.387 0.875 0.500 CA 1.807 33 residues pruned to eliminate duplicates Z: 10 9.167 1.902 0.380 0.496 0.889 0.333 CA 1.315 10 residues pruned to eliminate duplicates Z: 32 31.333 2.348 0.753 0.360 0.935 0.645 CB 1.700 32 residues pruned to eliminate duplicates Z: 21 9.731 1.696 0.485 0.294 0.850 0.550 CA 1.279 21 residues pruned to eliminate duplicates Z: 6 3.302 1.418 0.632 0.472 0.800 0.600 CB 0.821 6 residues pruned to eliminate duplicates Z: 27 15.647 1.924 0.406 0.321 0.962 0.538 CB 1.437 27 residues pruned to eliminate duplicates Z: 24 36.136 2.361 0.983 0.539 0.870 0.739 CB 1.780 24 residues pruned to eliminate duplicates Z: 12 19.866 1.930 1.024 0.635 0.909 0.818 CB 1.486 9 residues pruned to eliminate duplicates Z: 6 3.594 1.603 0.323 0.462 0.800 0.400 CB 0.985 3 residues pruned to eliminate duplicates Z: 11 11.725 1.856 0.783 0.498 0.900 0.500 CA 1.247 11 residues pruned to eliminate duplicates Z: 46 36.933 2.194 0.945 0.479 0.911 0.689 CB 1.446 46 residues pruned to eliminate duplicates Z: 35 45.758 2.274 1.287 0.507 0.853 0.676 CB 1.757 35 residues pruned to eliminate duplicates Z: 23 17.174 2.001 0.404 0.354 0.955 0.591 CB 1.599 23 residues pruned to eliminate duplicates Z: 6 5.316 2.039 0.127 0.389 0.800 0.200 CB 1.455 6 residues pruned to eliminate duplicates Z: 11 3.798 1.501 -0.035 0.369 0.800 0.500 N 1.193 7 residues pruned to eliminate duplicates Z: 8 7.443 1.524 0.474 0.707 1.000 0.857 CB 1.037 8 residues pruned to eliminate duplicates Z: 6 8.371 1.664 0.509 0.723 1.000 0.800 CB 1.218 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 6.766 1.629 0.491 0.436 1.000 0.667 N 1.215 7 residues pruned to eliminate duplicates Z: 44 28.868 2.062 0.512 0.415 0.977 0.605 CB 1.580 44 residues pruned to eliminate duplicates Z: 34 21.816 2.045 0.393 0.409 0.939 0.697 CB 1.562 34 residues pruned to eliminate duplicates Z: 34 24.297 2.041 0.466 0.367 1.000 0.515 CB 1.632 34 residues pruned to eliminate duplicates Z: 45 31.210 2.071 0.482 0.438 0.977 0.659 CB 1.673 45 residues pruned to eliminate duplicates Z: 34 22.085 2.026 0.398 0.378 0.970 0.636 CB 1.594 34 residues pruned to eliminate duplicates Z: 33 23.834 2.109 0.467 0.364 0.969 0.531 CB 1.627 33 residues pruned to eliminate duplicates Z: 42 27.575 2.095 0.491 0.381 0.976 0.610 CB 1.605 42 residues pruned to eliminate duplicates Z: 27 18.009 2.047 0.304 0.342 0.962 0.538 CB 1.634 27 residues pruned to eliminate duplicates Z: 33 22.459 2.113 0.350 0.375 0.969 0.625 CB 1.641 34 residues pruned to eliminate duplicates Z: 6 2.386 1.505 0.014 0.393 1.000 0.400 C 0.783 6 residues pruned to eliminate duplicates Z: 46 28.308 2.086 0.431 0.409 0.978 0.644 CB 1.591 46 residues pruned to eliminate duplicates Z: 48 33.742 2.092 0.656 0.402 0.936 0.553 CB 1.683 48 residues pruned to eliminate duplicates Z: 6 9.580 1.766 0.298 0.786 1.000 0.600 CA 1.452 6 residues pruned to eliminate duplicates Z: 43 32.033 2.102 0.554 0.444 0.976 0.643 CB 1.642 43 residues pruned to eliminate duplicates Z: 45 31.511 2.090 0.601 0.399 0.955 0.636 CB 1.655 45 residues pruned to eliminate duplicates Z: 42 34.922 2.126 0.639 0.447 1.000 0.707 CB 1.652 42 residues pruned to eliminate duplicates Z: 33 26.223 2.130 0.522 0.376 1.000 0.562 CB 1.633 33 residues pruned to eliminate duplicates Z: 33 23.529 2.098 0.469 0.353 0.969 0.594 CB 1.634 33 residues pruned to eliminate duplicates Z: 46 30.433 2.054 0.500 0.420 1.000 0.622 CB 1.601 46 residues pruned to eliminate duplicates Z: 45 30.955 2.090 0.537 0.429 0.955 0.682 CB 1.638 45 residues pruned to eliminate duplicates Z: 33 23.934 2.102 0.497 0.370 0.969 0.594 CB 1.596 33 residues pruned to eliminate duplicates Z: 34 23.253 2.069 0.482 0.354 0.970 0.636 CB 1.595 34 residues pruned to eliminate duplicates Z: 11 19.730 2.057 0.762 0.615 0.900 0.600 CA 1.715 11 residues pruned to eliminate duplicates Z: 19 27.014 2.074 1.175 0.533 0.833 0.556 CB 1.639 19 residues pruned to eliminate duplicates Z: 15 21.905 1.959 1.306 0.449 0.786 0.571 CB 1.739 15 residues pruned to eliminate duplicates Z: 10 15.332 1.937 0.826 0.605 0.778 0.667 C 1.682 10 residues pruned to eliminate duplicates Z: 11 20.541 2.009 0.845 0.624 0.900 0.400 CB 1.732 11 residues pruned to eliminate duplicates Z: 9 12.110 1.998 0.495 0.507 0.875 0.625 C 1.627 9 residues pruned to eliminate duplicates Z: 12 18.490 1.863 0.878 0.616 0.909 0.727 CB 1.570 12 residues pruned to eliminate duplicates Z: 11 25.931 2.091 0.937 0.637 1.000 0.800 CB 1.782 11 residues pruned to eliminate duplicates Z: 10 14.655 1.964 0.655 0.468 0.889 0.778 C 1.747 10 residues pruned to eliminate duplicates Z: 12 21.123 1.991 0.814 0.616 0.909 0.727 CA 1.739 12 residues pruned to eliminate duplicates Z: 12 10.183 1.788 0.515 0.404 0.818 0.455 N 1.532 12 residues pruned to eliminate duplicates Z: 47 35.771 2.180 0.949 0.456 0.870 0.630 CB 1.493 47 residues pruned to eliminate duplicates Z: 16 31.143 2.387 1.436 0.475 0.800 0.667 CB 1.774 16 residues pruned to eliminate duplicates Z: 46 38.671 2.218 1.063 0.451 0.889 0.622 CB 1.490 46 residues pruned to eliminate duplicates Z: 41 47.793 2.347 1.110 0.528 0.925 0.650 CB 1.606 41 residues pruned to eliminate duplicates Z: 63 47.128 2.218 1.074 0.473 0.871 0.581 CB 1.536 63 residues pruned to eliminate duplicates Z: 8 7.438 1.781 0.764 0.332 0.714 0.429 CB 1.506 8 residues pruned to eliminate duplicates Z: 48 35.089 2.177 0.972 0.430 0.872 0.553 CB 1.469 48 residues pruned to eliminate duplicates Z: 46 34.764 2.209 0.937 0.462 0.822 0.667 CB 1.531 46 residues pruned to eliminate duplicates Z: 17 29.471 2.382 1.412 0.414 0.812 0.750 CB 1.727 17 residues pruned to eliminate duplicates Z: 22 28.520 2.160 1.316 0.438 0.857 0.714 CB 1.547 22 residues pruned to eliminate duplicates Z: 30 47.614 2.419 1.294 0.467 0.862 0.621 CB 1.911 30 residues pruned to eliminate duplicates Z: 9 3.977 1.745 0.750 0.158 0.875 0.250 CB 0.799 9 residues pruned to eliminate duplicates Z: 46 41.751 2.234 1.028 0.482 0.911 0.622 CB 1.536 46 residues pruned to eliminate duplicates Z: 46 42.548 2.228 1.006 0.470 0.933 0.622 CB 1.568 46 residues pruned to eliminate duplicates Z: 32 36.108 2.252 1.102 0.432 0.806 0.581 C 1.824 32 residues pruned to eliminate duplicates Z: 29 31.514 2.246 0.958 0.469 0.821 0.607 CB 1.701 29 residues pruned to eliminate duplicates Z: 43 36.088 2.263 0.988 0.482 0.857 0.643 CB 1.470 43 residues pruned to eliminate duplicates Z: 42 43.233 2.258 1.068 0.557 0.878 0.610 CB 1.558 42 residues pruned to eliminate duplicates Z: 24 32.435 2.269 0.895 0.585 0.913 0.696 CB 1.587 24 residues pruned to eliminate duplicates Z: 23 30.146 2.250 0.839 0.549 0.864 0.773 CB 1.715 23 residues pruned to eliminate duplicates Z: 26 29.167 2.200 0.765 0.568 0.920 0.720 CB 1.529 26 residues pruned to eliminate duplicates Z: 45 44.255 2.263 1.066 0.496 0.909 0.636 CB 1.576 45 residues pruned to eliminate duplicates Z: 24 27.392 2.177 0.836 0.536 0.870 0.609 CB 1.586 24 residues pruned to eliminate duplicates Z: 42 41.037 2.271 0.962 0.560 0.854 0.707 CB 1.589 42 residues pruned to eliminate duplicates Z: 23 30.728 2.293 0.849 0.552 0.909 0.682 CB 1.616 23 residues pruned to eliminate duplicates Z: 28 25.664 2.142 0.835 0.529 0.852 0.593 CB 1.434 28 residues pruned to eliminate duplicates Z: 24 27.265 2.218 0.697 0.559 0.913 0.652 CB 1.562 24 residues pruned to eliminate duplicates Z: 23 29.263 2.241 0.738 0.554 0.909 0.682 CB 1.672 23 residues pruned to eliminate duplicates Z: 23 32.865 2.275 0.901 0.558 0.909 0.636 CB 1.685 23 residues pruned to eliminate duplicates Z: 23 32.201 2.287 0.890 0.574 0.909 0.727 CB 1.627 23 residues pruned to eliminate duplicates Z: 33 32.313 2.221 0.776 0.552 0.906 0.688 CB 1.520 33 residues pruned to eliminate duplicates Z: 23 29.971 2.262 0.932 0.536 0.864 0.727 CB 1.634 23 residues pruned to eliminate duplicates Z: 49 39.114 2.158 0.953 0.477 0.917 0.646 CB 1.496 49 residues pruned to eliminate duplicates Z: 23 28.970 2.305 0.863 0.537 0.864 0.636 CB 1.606 23 residues pruned to eliminate duplicates Z: 63 40.676 2.120 1.012 0.449 0.871 0.548 CB 1.464 63 residues pruned to eliminate duplicates Z: 22 27.039 2.269 0.776 0.527 0.857 0.619 CB 1.664 22 residues pruned to eliminate duplicates Z: 25 24.673 2.094 0.857 0.482 0.875 0.583 CB 1.507 25 residues pruned to eliminate duplicates Z: 40 29.331 2.046 0.775 0.406 0.872 0.590 CB 1.637 40 residues pruned to eliminate duplicates Z: 15 18.537 1.997 1.083 0.456 0.786 0.571 CB 1.585 15 residues pruned to eliminate duplicates Z: 13 25.575 2.073 1.108 0.578 0.917 0.750 CB 1.710 13 residues pruned to eliminate duplicates Z: 16 34.453 2.244 1.107 0.576 0.933 0.667 C 1.873 16 residues pruned to eliminate duplicates Z: 22 20.847 1.940 0.908 0.401 0.857 0.571 CA 1.591 22 residues pruned to eliminate duplicates Z: 7 15.011 2.183 1.514 0.619 0.667 0.667 CA 1.497 7 residues pruned to eliminate duplicates Z: 19 31.632 2.191 1.123 0.510 0.944 0.667 CB 1.681 19 residues pruned to eliminate duplicates Z: 14 24.965 2.187 1.319 0.455 0.769 0.615 CA 1.858 14 residues pruned to eliminate duplicates Z: 13 19.738 2.022 1.404 0.439 0.750 0.583 CA 1.664 13 residues pruned to eliminate duplicates Z: 14 20.595 2.175 0.899 0.458 0.846 0.538 N 1.705 14 residues pruned to eliminate duplicates Z: 20 32.814 2.148 1.234 0.496 0.895 0.684 CA 1.762 20 residues pruned to eliminate duplicates Z: 15 30.861 2.243 1.185 0.607 0.857 0.714 CB 1.774 15 residues pruned to eliminate duplicates Z: 16 32.737 2.228 1.363 0.574 0.867 0.733 CB 1.725 16 residues pruned to eliminate duplicates Z: 10 21.049 2.214 0.950 0.589 0.889 0.444 CB 1.679 10 residues pruned to eliminate duplicates Z: 10 14.409 1.923 1.065 0.582 0.778 0.778 CB 1.438 10 residues pruned to eliminate duplicates Z: 20 30.847 2.209 1.275 0.501 0.789 0.526 CA 1.781 20 residues pruned to eliminate duplicates Z: 33 33.747 2.394 0.722 0.328 0.938 0.656 CA 1.863 25 residues pruned to eliminate duplicates Z: 6 3.439 2.021 0.920 0.100 0.600 0.000 CB 1.101 Z: 6 8.768 2.239 0.843 0.233 0.800 0.200 CA 1.620 12 residues pruned to eliminate duplicates Z: 30 27.481 2.225 0.627 0.356 0.897 0.483 CB 1.836 30 residues pruned to eliminate duplicates Z: 21 33.611 2.547 0.660 0.372 1.000 0.700 CB 2.037 21 residues pruned to eliminate duplicates Z: 29 35.608 2.467 0.710 0.411 0.929 0.607 CA 1.886 29 residues pruned to eliminate duplicates Z: 27 30.300 2.365 0.691 0.379 0.923 0.538 CA 1.832 27 residues pruned to eliminate duplicates Z: 33 35.667 2.408 0.786 0.397 0.906 0.594 CA 1.804 33 residues pruned to eliminate duplicates Z: 33 34.033 2.422 0.611 0.396 0.938 0.500 CA 1.837 33 residues pruned to eliminate duplicates Z: 33 35.161 2.412 0.796 0.364 0.906 0.625 CA 1.832 33 residues pruned to eliminate duplicates Z: 22 31.012 2.435 0.646 0.422 0.952 0.571 CA 1.923 22 residues pruned to eliminate duplicates Z: 25 24.580 2.279 0.603 0.364 0.917 0.542 CA 1.734 25 residues pruned to eliminate duplicates Z: 35 26.979 2.283 0.650 0.304 0.882 0.441 CA 1.732 35 residues pruned to eliminate duplicates Z: 32 42.025 2.448 0.793 0.425 1.000 0.613 CA 1.859 32 residues pruned to eliminate duplicates Z: 28 28.169 2.277 0.672 0.375 0.926 0.519 CA 1.758 28 residues pruned to eliminate duplicates Z: 33 36.583 2.396 0.800 0.375 0.938 0.531 CB 1.827 33 residues pruned to eliminate duplicates Z: 23 27.920 2.368 0.467 0.473 0.955 0.591 CA 1.845 23 residues pruned to eliminate duplicates Z: 33 35.856 2.383 0.728 0.399 0.969 0.688 CB 1.767 33 residues pruned to eliminate duplicates Z: 33 42.712 2.426 0.882 0.455 0.938 0.594 CA 1.846 33 residues pruned to eliminate duplicates Z: 33 40.249 2.419 0.795 0.442 0.938 0.656 CA 1.855 33 residues pruned to eliminate duplicates Z: 33 41.826 2.420 0.855 0.436 0.969 0.562 CA 1.817 33 residues pruned to eliminate duplicates Z: 43 40.789 2.253 0.853 0.424 0.952 0.595 CB 1.714 43 residues pruned to eliminate duplicates Z: 33 39.405 2.361 0.809 0.451 0.938 0.656 CA 1.829 33 residues pruned to eliminate duplicates Z: 11 4.044 1.618 0.038 0.370 0.900 0.400 CB 0.972 11 residues pruned to eliminate duplicates Z: 7 3.459 1.507 0.074 0.497 0.833 0.500 CB 1.049 7 residues pruned to eliminate duplicates Z: 6 5.209 1.711 0.200 0.538 0.800 0.400 CB 1.366 6 residues pruned to eliminate duplicates 6 1.642 1.536 0.015 0.358 0.600 0.600 CB 0.914 ? Z: 28 10.812 1.595 0.425 0.530 0.815 0.630 CB 1.091 28 residues pruned to eliminate duplicates Z: 8 5.972 1.613 0.429 0.560 0.857 0.571 CB 1.079 8 residues pruned to eliminate duplicates Z: 7 5.430 1.437 0.496 0.489 1.000 0.833 CB 1.043 7 residues pruned to eliminate duplicates Z: 23 18.390 2.011 0.777 0.485 0.864 0.727 CB 1.289 23 residues pruned to eliminate duplicates Z: 27 12.503 1.649 0.506 0.531 0.846 0.654 CB 1.132 27 residues pruned to eliminate duplicates Z: 6 3.220 1.214 0.525 0.600 0.800 0.000 C 0.883 6 residues pruned to eliminate duplicates Z: 23 9.041 1.628 0.434 0.490 0.909 0.636 CB 0.917 23 residues pruned to eliminate duplicates Z: 22 11.691 1.727 0.481 0.522 0.905 0.619 CB 1.079 22 residues pruned to eliminate duplicates Z: 26 10.932 1.649 0.507 0.497 0.880 0.720 CB 1.003 26 residues pruned to eliminate duplicates Z: 27 20.322 1.993 0.833 0.457 0.885 0.615 CB 1.288 27 residues pruned to eliminate duplicates Z: 23 21.870 2.048 0.899 0.475 0.909 0.682 CB 1.352 23 residues pruned to eliminate duplicates Z: 23 19.338 2.057 0.899 0.446 0.818 0.591 CB 1.363 23 residues pruned to eliminate duplicates Z: 28 22.127 1.956 0.858 0.500 0.889 0.630 CB 1.318 28 residues pruned to eliminate duplicates Z: 7 4.033 1.591 0.961 0.281 0.667 0.500 CA 1.014 7 residues pruned to eliminate duplicates Z: 23 20.106 2.049 1.007 0.489 0.818 0.727 CB 1.288 23 residues pruned to eliminate duplicates Z: 18 15.288 1.978 1.034 0.449 0.765 0.647 CB 1.270 18 residues pruned to eliminate duplicates Z: 22 16.342 1.961 0.804 0.455 0.810 0.619 CB 1.305 22 residues pruned to eliminate duplicates Z: 28 21.151 1.976 0.897 0.480 0.852 0.704 CB 1.301 28 residues pruned to eliminate duplicates Z: 6 2.140 1.285 0.915 0.305 0.600 0.600 N 0.805 6 residues pruned to eliminate duplicates Z: 15 15.061 2.039 0.953 0.459 0.857 0.714 CB 1.229 15 residues pruned to eliminate duplicates Z: 28 15.291 1.906 0.807 0.418 0.778 0.630 CB 1.197 28 residues pruned to eliminate duplicates Z: 6 6.998 1.571 0.533 0.628 1.000 0.600 CB 1.152 6 residues pruned to eliminate duplicates Z: 27 20.483 1.976 0.826 0.517 0.885 0.769 CB 1.237 27 residues pruned to eliminate duplicates Z: 29 18.551 1.919 0.750 0.503 0.821 0.714 CB 1.268 29 residues pruned to eliminate duplicates Z: 28 16.805 1.895 0.612 0.477 0.852 0.667 CB 1.272 28 residues pruned to eliminate duplicates 173 residues left after pruning, divided into chains as follows: A: 32 B: 20 C: 63 D: 30 E: 28 CC for partial structure against native data = 39.01 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.487, Connect. = 0.790 for dens.mod. cycle 1 = 0.300, Contrast = 0.552, Connect. = 0.812 for dens.mod. cycle 2 = 0.300, Contrast = 0.648, Connect. = 0.835 for dens.mod. cycle 3 = 0.300, Contrast = 0.654, Connect. = 0.837 for dens.mod. cycle 4 = 0.300, Contrast = 0.662, Connect. = 0.839 for dens.mod. cycle 5 = 0.300, Contrast = 0.666, Connect. = 0.840 for dens.mod. cycle 6 = 0.300, Contrast = 0.671, Connect. = 0.841 for dens.mod. cycle 7 = 0.300, Contrast = 0.674, Connect. = 0.843 for dens.mod. cycle 8 = 0.300, Contrast = 0.676, Connect. = 0.843 for dens.mod. cycle 9 = 0.300, Contrast = 0.678, Connect. = 0.844 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1186 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 242 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 16.211 2.092 1.065 0.445 0.750 0.583 CB 1.528 B: 46 33.311 2.163 0.972 0.458 0.889 0.600 CB 1.368 C: 16 36.673 2.385 1.320 0.519 0.867 0.733 CB 1.938 13 residues pruned to eliminate duplicates D: 48 32.712 2.160 0.907 0.432 0.872 0.574 CB 1.425 48 residues pruned to eliminate duplicates E: 9 17.188 2.025 1.115 0.587 0.750 0.750 CA 1.740 F: 24 28.279 2.190 0.913 0.512 0.870 0.609 CB 1.599 23 residues pruned to eliminate duplicates G: 7 8.754 1.934 0.878 0.426 0.667 0.500 CB 1.594 H: 41 37.914 2.195 0.861 0.531 0.850 0.575 CB 1.676 40 residues pruned to eliminate duplicates I: 25 32.625 2.213 0.885 0.581 0.958 0.708 CB 1.541 25 residues pruned to eliminate duplicates J: 7 16.877 2.099 0.836 0.749 1.000 0.667 CA 1.431 K: 8 12.332 1.993 0.633 0.726 0.857 0.429 CA 1.363 7 residues pruned to eliminate duplicates L: 20 33.474 2.303 0.981 0.556 0.895 0.526 CB 1.781 17 residues pruned to eliminate duplicates M: 20 32.148 2.315 0.880 0.564 0.895 0.684 CB 1.781 20 residues pruned to eliminate duplicates N: 47 37.769 2.173 1.071 0.463 0.891 0.630 CB 1.442 46 residues pruned to eliminate duplicates O: 46 42.282 2.224 1.032 0.517 0.933 0.667 CB 1.469 46 residues pruned to eliminate duplicates P: 21 26.797 2.068 1.100 0.522 0.850 0.550 CB 1.588 21 residues pruned to eliminate duplicates Q: 33 32.215 2.357 0.647 0.390 0.906 0.562 CB 1.820 8 residues pruned to eliminate duplicates R: 50 34.972 2.089 0.715 0.422 0.939 0.571 CB 1.611 16 residues pruned to eliminate duplicates S: 10 19.292 2.067 0.708 0.668 0.889 0.556 CA 1.755 10 residues pruned to eliminate duplicates T: 16 26.504 2.177 1.108 0.569 0.800 0.800 CB 1.744 16 residues pruned to eliminate duplicates U: 28 19.505 2.192 0.499 0.329 0.852 0.370 CB 1.617 28 residues pruned to eliminate duplicates V: 46 36.480 2.208 0.985 0.476 0.867 0.667 CB 1.466 46 residues pruned to eliminate duplicates W: 33 33.493 2.348 0.653 0.392 0.938 0.469 CA 1.825 33 residues pruned to eliminate duplicates X: 42 37.304 2.255 0.939 0.487 0.878 0.659 CB 1.538 48 residues pruned to eliminate duplicates Y: 45 29.371 2.084 0.514 0.435 0.909 0.568 CB 1.650 45 residues pruned to eliminate duplicates Z: 22 20.242 2.067 0.889 0.454 0.857 0.667 CB 1.383 Z: 16 25.003 2.181 1.090 0.533 0.733 0.733 CA 1.871 16 residues pruned to eliminate duplicates Z: 47 36.533 2.165 0.953 0.484 0.891 0.674 CB 1.451 41 residues pruned to eliminate duplicates Z: 8 10.400 1.887 1.253 0.477 0.714 0.571 C 1.325 8 residues pruned to eliminate duplicates Z: 9 15.965 1.942 0.933 0.457 1.000 0.375 N 1.572 9 residues pruned to eliminate duplicates Z: 10 20.192 2.083 0.933 0.625 0.889 0.667 CA 1.672 10 residues pruned to eliminate duplicates Z: 6 17.640 2.236 0.599 0.790 1.000 0.400 CA 1.711 6 residues pruned to eliminate duplicates Z: 26 18.150 2.017 0.579 0.539 0.840 0.600 CB 1.305 26 residues pruned to eliminate duplicates Z: 19 14.198 2.016 0.977 0.376 0.778 0.611 CB 1.232 19 residues pruned to eliminate duplicates Z: 13 15.368 2.212 0.452 0.455 0.917 0.583 CA 1.578 13 residues pruned to eliminate duplicates Z: 42 28.879 2.046 0.453 0.427 1.000 0.585 CB 1.636 42 residues pruned to eliminate duplicates Z: 45 32.024 2.064 0.569 0.422 0.977 0.614 CB 1.654 45 residues pruned to eliminate duplicates Z: 33 32.786 2.363 0.683 0.396 0.906 0.625 CA 1.794 32 residues pruned to eliminate duplicates Z: 45 32.366 2.077 0.574 0.425 0.977 0.682 CB 1.651 45 residues pruned to eliminate duplicates Z: 21 21.283 2.226 0.734 0.461 0.750 0.400 CB 1.711 21 residues pruned to eliminate duplicates Z: 25 33.308 2.139 1.226 0.539 0.833 0.667 CB 1.649 25 residues pruned to eliminate duplicates Z: 35 32.487 2.193 0.790 0.419 0.941 0.588 CB 1.642 10 residues pruned to eliminate duplicates Z: 67 49.512 2.255 0.995 0.434 0.864 0.652 CB 1.679 99 residues pruned to eliminate duplicates Z: 11 27.171 2.185 1.566 0.628 0.800 0.700 CA 1.699 Z: 7 14.278 2.034 0.670 0.727 1.000 0.500 CA 1.398 7 residues pruned to eliminate duplicates Z: 8 4.478 1.703 0.743 0.426 0.714 0.429 CB 0.862 Z: 19 34.003 2.269 1.061 0.500 0.889 0.556 CA 1.928 16 residues pruned to eliminate duplicates Z: 17 30.952 2.241 1.260 0.519 0.875 0.688 CA 1.713 17 residues pruned to eliminate duplicates Z: 33 29.589 2.106 1.110 0.397 0.844 0.375 CB 1.554 26 residues pruned to eliminate duplicates Z: 41 36.939 2.305 0.801 0.396 0.900 0.600 CB 1.744 41 residues pruned to eliminate duplicates Z: 12 27.490 2.161 1.402 0.507 1.000 0.727 CA 1.585 12 residues pruned to eliminate duplicates Z: 35 32.932 2.180 1.080 0.413 0.794 0.588 CB 1.717 35 residues pruned to eliminate duplicates Z: 19 31.704 2.158 1.021 0.557 0.889 0.556 CB 1.823 19 residues pruned to eliminate duplicates Z: 34 24.168 2.088 0.456 0.343 1.000 0.545 CB 1.642 34 residues pruned to eliminate duplicates Z: 7 4.932 1.910 0.397 0.365 0.833 0.833 CB 1.047 Z: 8 10.098 1.711 1.234 0.550 0.857 0.571 CA 1.110 8 residues pruned to eliminate duplicates Z: 16 12.166 1.973 0.649 0.431 0.800 0.600 CB 1.296 15 residues pruned to eliminate duplicates Z: 7 6.439 1.608 0.337 0.697 0.833 0.667 C 1.226 7 residues pruned to eliminate duplicates Z: 31 39.662 2.453 0.760 0.440 0.967 0.667 CB 1.845 31 residues pruned to eliminate duplicates Z: 32 40.602 2.436 0.809 0.419 0.968 0.613 CA 1.860 33 residues pruned to eliminate duplicates Z: 44 29.623 2.070 0.503 0.417 0.977 0.535 CB 1.621 44 residues pruned to eliminate duplicates Z: 13 16.260 2.131 0.751 0.434 0.750 0.667 C 1.796 13 residues pruned to eliminate duplicates Z: 16 12.273 1.941 0.590 0.427 0.867 0.600 CB 1.278 12 residues pruned to eliminate duplicates Z: 46 37.792 2.205 1.006 0.475 0.889 0.667 CB 1.469 46 residues pruned to eliminate duplicates Z: 16 28.839 2.289 1.166 0.512 0.800 0.667 CA 1.854 16 residues pruned to eliminate duplicates Z: 41 38.463 2.288 0.945 0.524 0.875 0.700 CB 1.525 41 residues pruned to eliminate duplicates Z: 20 37.179 2.205 1.218 0.552 0.895 0.684 CB 1.854 21 residues pruned to eliminate duplicates Z: 9 15.426 1.893 0.827 0.654 0.875 0.500 C 1.562 9 residues pruned to eliminate duplicates Z: 46 42.043 2.189 0.883 0.568 0.933 0.578 CB 1.525 46 residues pruned to eliminate duplicates Z: 27 19.705 2.093 0.721 0.411 0.808 0.538 CB 1.458 27 residues pruned to eliminate duplicates Z: 45 31.256 2.097 0.483 0.412 1.000 0.568 CB 1.662 45 residues pruned to eliminate duplicates Z: 19 27.640 2.114 1.189 0.554 0.889 0.556 CB 1.503 19 residues pruned to eliminate duplicates Z: 45 35.666 2.173 0.829 0.513 0.886 0.614 CB 1.507 66 residues pruned to eliminate duplicates Z: 38 26.176 2.163 0.969 0.377 0.730 0.541 CB 1.578 38 residues pruned to eliminate duplicates Z: 6 5.559 1.833 0.530 0.436 0.800 0.400 CB 1.184 Z: 28 24.078 2.052 0.493 0.459 0.926 0.630 CB 1.704 28 residues pruned to eliminate duplicates Z: 36 24.219 2.110 0.714 0.490 0.857 0.514 CB 1.334 36 residues pruned to eliminate duplicates Z: 24 28.251 2.197 0.870 0.565 0.913 0.652 CB 1.474 24 residues pruned to eliminate duplicates Z: 42 36.224 2.243 1.002 0.477 0.854 0.585 CB 1.511 42 residues pruned to eliminate duplicates Z: 28 38.282 2.322 0.969 0.478 0.852 0.630 C 1.935 14 residues pruned to eliminate duplicates Z: 7 7.682 1.722 0.260 0.680 0.833 0.333 C 1.470 7 residues pruned to eliminate duplicates Z: 46 28.133 2.047 0.447 0.403 0.978 0.511 CB 1.604 46 residues pruned to eliminate duplicates Z: 11 23.568 2.204 0.888 0.614 0.900 0.700 CB 1.787 5 residues pruned to eliminate duplicates Z: 45 34.561 2.076 0.655 0.433 1.000 0.545 CB 1.627 45 residues pruned to eliminate duplicates Z: 10 6.379 1.702 0.248 0.270 0.889 0.333 C 1.462 10 residues pruned to eliminate duplicates Z: 24 25.807 2.235 0.823 0.512 0.870 0.696 CB 1.500 24 residues pruned to eliminate duplicates Z: 7 14.623 1.824 1.375 0.651 1.000 1.000 CB 1.198 Z: 13 9.543 1.827 0.682 0.554 0.917 0.667 CB 0.928 13 residues pruned to eliminate duplicates Z: 23 49.949 2.368 1.457 0.502 0.909 0.636 C 2.009 23 residues pruned to eliminate duplicates Z: 28 37.086 2.376 0.737 0.479 0.963 0.704 CA 1.834 28 residues pruned to eliminate duplicates Z: 35 25.300 2.140 0.713 0.380 0.882 0.471 CB 1.524 35 residues pruned to eliminate duplicates Z: 7 5.847 1.607 1.021 0.438 0.833 0.500 CB 0.941 6 residues pruned to eliminate duplicates Z: 8 13.894 1.765 0.840 0.675 1.000 0.857 CA 1.376 8 residues pruned to eliminate duplicates Z: 6 4.636 1.647 0.602 0.451 0.800 0.800 CB 1.033 Z: 33 32.734 2.375 0.652 0.402 0.906 0.531 CA 1.806 39 residues pruned to eliminate duplicates Z: 17 25.741 2.161 0.877 0.460 0.938 0.812 CB 1.764 6 residues pruned to eliminate duplicates Z: 21 23.996 2.328 0.432 0.495 0.950 0.500 CB 1.703 22 residues pruned to eliminate duplicates Z: 46 39.201 2.189 1.039 0.510 0.889 0.600 CB 1.459 46 residues pruned to eliminate duplicates Z: 45 31.484 2.055 0.514 0.450 0.977 0.659 CB 1.642 45 residues pruned to eliminate duplicates Z: 8 18.370 2.037 1.218 0.647 0.857 0.857 CA 1.563 4 residues pruned to eliminate duplicates Z: 32 33.154 2.340 0.722 0.437 0.871 0.516 CA 1.811 32 residues pruned to eliminate duplicates Z: 34 35.869 2.329 0.749 0.434 0.939 0.606 CB 1.748 34 residues pruned to eliminate duplicates Z: 17 7.802 1.747 0.180 0.365 0.875 0.625 CB 1.250 17 residues pruned to eliminate duplicates Z: 8 15.413 1.794 0.912 0.821 1.000 0.857 CA 1.286 8 residues pruned to eliminate duplicates Z: 23 22.154 2.057 0.542 0.499 0.909 0.636 CB 1.640 23 residues pruned to eliminate duplicates Z: 41 22.307 1.990 0.813 0.393 0.825 0.550 CB 1.327 41 residues pruned to eliminate duplicates Z: 7 7.768 1.820 0.602 0.499 0.833 0.500 CA 1.307 7 residues pruned to eliminate duplicates Z: 11 35.159 2.238 1.448 0.628 1.000 0.800 CB 1.798 11 residues pruned to eliminate duplicates Z: 24 14.553 1.884 0.323 0.311 0.957 0.478 CB 1.570 24 residues pruned to eliminate duplicates Z: 24 29.824 2.272 0.819 0.608 0.913 0.696 CB 1.487 24 residues pruned to eliminate duplicates Z: 25 26.616 2.201 0.878 0.526 0.875 0.708 CB 1.465 25 residues pruned to eliminate duplicates Z: 23 22.986 2.196 0.456 0.451 0.955 0.727 CB 1.688 23 residues pruned to eliminate duplicates Z: 8 7.038 1.811 0.822 0.284 0.857 0.714 CB 1.199 5 residues pruned to eliminate duplicates Z: 44 30.575 2.088 0.541 0.423 0.977 0.605 CB 1.607 44 residues pruned to eliminate duplicates Z: 31 40.163 2.441 0.742 0.452 0.967 0.667 CB 1.873 31 residues pruned to eliminate duplicates Z: 42 28.784 2.101 0.553 0.387 0.976 0.634 CB 1.593 42 residues pruned to eliminate duplicates Z: 6 6.209 2.035 0.595 0.459 0.800 0.600 CB 1.115 6 residues pruned to eliminate duplicates Z: 11 25.216 2.005 1.018 0.801 0.900 0.800 CA 1.683 23 residues pruned to eliminate duplicates Z: 33 36.152 2.356 0.717 0.442 0.938 0.594 CA 1.790 33 residues pruned to eliminate duplicates Z: 48 32.544 2.105 0.941 0.448 0.894 0.553 CB 1.371 48 residues pruned to eliminate duplicates Z: 23 11.177 1.667 0.415 0.510 0.909 0.591 CB 1.101 22 residues pruned to eliminate duplicates Z: 51 30.939 2.155 0.881 0.445 0.820 0.560 CB 1.392 51 residues pruned to eliminate duplicates Z: 33 47.546 2.392 1.234 0.546 0.875 0.688 CB 1.719 33 residues pruned to eliminate duplicates Z: 10 3.085 1.496 0.855 0.392 0.778 0.556 CB 0.535 Z: 24 23.918 2.157 0.733 0.535 0.826 0.652 CB 1.561 24 residues pruned to eliminate duplicates Z: 51 38.675 2.072 0.604 0.511 0.980 0.600 CB 1.661 47 residues pruned to eliminate duplicates Z: 24 28.106 2.236 0.943 0.542 0.870 0.696 CB 1.489 24 residues pruned to eliminate duplicates Z: 8 5.549 1.808 0.474 0.306 0.714 0.429 N 1.367 Z: 15 14.579 1.853 0.801 0.511 0.857 0.643 CB 1.348 15 residues pruned to eliminate duplicates Z: 46 32.289 2.156 0.879 0.456 0.867 0.644 CB 1.435 46 residues pruned to eliminate duplicates Z: 32 39.588 2.416 0.731 0.450 0.968 0.710 CA 1.849 32 residues pruned to eliminate duplicates Z: 45 32.176 2.074 0.561 0.454 0.977 0.614 CB 1.607 45 residues pruned to eliminate duplicates Z: 33 40.548 2.383 0.764 0.449 1.000 0.625 CA 1.797 44 residues pruned to eliminate duplicates Z: 8 10.390 2.076 0.713 0.547 0.714 0.714 CA 1.476 8 residues pruned to eliminate duplicates Z: 35 41.106 2.357 0.735 0.471 0.941 0.676 CA 1.886 58 residues pruned to eliminate duplicates Z: 12 11.335 1.983 0.194 0.485 1.000 0.636 CB 1.466 12 residues pruned to eliminate duplicates Z: 53 35.843 2.112 0.584 0.446 0.942 0.577 CB 1.667 53 residues pruned to eliminate duplicates Z: 38 30.892 2.048 0.543 0.496 1.000 0.703 CB 1.614 38 residues pruned to eliminate duplicates Z: 34 28.900 2.055 0.510 0.537 0.970 0.727 CB 1.614 34 residues pruned to eliminate duplicates Z: 18 26.335 2.445 0.481 0.470 0.941 0.588 CB 1.932 18 residues pruned to eliminate duplicates Z: 48 33.820 2.108 0.651 0.411 0.915 0.553 CB 1.701 48 residues pruned to eliminate duplicates Z: 7 4.679 1.928 -0.144 0.236 1.000 0.667 N 1.572 Z: 25 9.866 1.663 0.443 0.457 0.833 0.500 CB 1.052 25 residues pruned to eliminate duplicates Z: 7 6.549 1.533 0.763 0.651 0.833 0.667 CB 1.031 7 residues pruned to eliminate duplicates Z: 14 7.837 1.873 0.247 0.218 0.923 0.231 CB 1.405 14 residues pruned to eliminate duplicates Z: 19 17.520 2.028 0.925 0.396 0.833 0.667 CB 1.418 19 residues pruned to eliminate duplicates Z: 17 26.883 2.092 1.024 0.533 0.875 0.688 CB 1.756 17 residues pruned to eliminate duplicates Z: 9 17.435 2.164 1.153 0.526 0.750 0.625 CA 1.720 Z: 6 5.649 1.656 0.173 0.676 1.000 0.800 N 1.106 Z: 16 28.571 2.398 1.081 0.479 0.800 0.667 CB 1.887 16 residues pruned to eliminate duplicates Z: 6 5.544 1.744 0.192 0.528 1.000 0.400 CB 1.160 Z: 11 6.556 1.809 0.163 0.454 0.800 0.400 CA 1.291 11 residues pruned to eliminate duplicates Z: 34 33.037 2.317 0.718 0.393 0.909 0.697 CB 1.779 34 residues pruned to eliminate duplicates Z: 7 3.186 1.544 0.477 0.597 0.833 0.833 CB 0.624 7 residues pruned to eliminate duplicates Z: 14 23.148 2.089 1.032 0.534 0.846 0.538 CB 1.728 Z: 46 30.160 2.058 0.543 0.430 0.956 0.711 CB 1.593 46 residues pruned to eliminate duplicates Z: 39 27.460 2.057 0.463 0.434 0.974 0.684 CB 1.627 39 residues pruned to eliminate duplicates Z: 10 4.205 1.557 0.189 0.233 0.778 0.556 CA 1.328 10 residues pruned to eliminate duplicates Z: 6 7.233 2.067 0.865 0.719 1.000 0.800 CB 0.688 Z: 7 2.592 1.668 0.296 0.403 0.667 0.500 N 0.813 Z: 12 21.723 2.331 0.773 0.468 1.000 0.818 CA 1.637 12 residues pruned to eliminate duplicates Z: 17 23.983 2.229 0.940 0.479 0.875 0.688 CB 1.618 19 residues pruned to eliminate duplicates Z: 6 2.293 1.490 0.392 0.177 0.800 0.400 CA 0.914 Z: 10 4.037 1.404 0.376 0.482 0.778 0.444 CB 0.912 10 residues pruned to eliminate duplicates Z: 14 31.994 2.482 1.012 0.583 0.846 0.769 CB 1.938 14 residues pruned to eliminate duplicates Z: 34 35.263 2.274 0.768 0.433 0.939 0.576 CB 1.741 34 residues pruned to eliminate duplicates Z: 45 26.908 2.057 0.434 0.429 0.932 0.591 CB 1.589 45 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 45 30.698 2.088 0.585 0.423 0.955 0.614 CB 1.587 45 residues pruned to eliminate duplicates Z: 44 33.422 2.128 0.590 0.441 0.977 0.535 CB 1.639 44 residues pruned to eliminate duplicates Z: 43 27.425 2.078 0.562 0.372 0.952 0.571 CB 1.570 43 residues pruned to eliminate duplicates Z: 30 23.462 2.107 0.396 0.384 1.000 0.552 CB 1.675 30 residues pruned to eliminate duplicates Z: 44 26.060 2.043 0.469 0.401 0.930 0.558 CB 1.579 44 residues pruned to eliminate duplicates Z: 45 29.145 2.067 0.453 0.410 0.977 0.545 CB 1.644 45 residues pruned to eliminate duplicates Z: 6 7.729 2.005 0.684 0.189 1.000 0.600 CB 1.487 6 residues pruned to eliminate duplicates Z: 42 30.324 2.096 0.504 0.426 0.976 0.634 CB 1.662 42 residues pruned to eliminate duplicates Z: 45 31.180 2.086 0.544 0.411 0.977 0.659 CB 1.640 45 residues pruned to eliminate duplicates Z: 52 30.115 2.046 0.543 0.396 0.902 0.588 CB 1.654 52 residues pruned to eliminate duplicates Z: 45 30.982 2.087 0.513 0.416 0.977 0.682 CB 1.652 45 residues pruned to eliminate duplicates Z: 45 28.922 2.084 0.453 0.400 0.977 0.523 CB 1.637 45 residues pruned to eliminate duplicates Z: 8 7.612 1.990 0.054 0.555 0.857 0.571 CB 1.517 8 residues pruned to eliminate duplicates Z: 46 29.150 2.051 0.468 0.397 1.000 0.556 CB 1.609 46 residues pruned to eliminate duplicates Z: 49 38.045 2.137 0.654 0.415 0.979 0.667 CB 1.734 49 residues pruned to eliminate duplicates Z: 42 31.063 2.110 0.523 0.422 1.000 0.683 CB 1.637 42 residues pruned to eliminate duplicates Z: 55 35.099 2.141 0.617 0.370 0.926 0.611 CB 1.713 55 residues pruned to eliminate duplicates Z: 45 26.363 2.022 0.515 0.371 0.932 0.614 CB 1.599 45 residues pruned to eliminate duplicates Z: 39 27.705 2.070 0.509 0.398 0.974 0.684 CB 1.646 39 residues pruned to eliminate duplicates Z: 55 38.488 2.061 0.728 0.457 0.926 0.648 CB 1.660 54 residues pruned to eliminate duplicates Z: 6 5.288 1.807 0.082 0.379 1.000 0.200 CB 1.376 6 residues pruned to eliminate duplicates Z: 42 29.234 2.115 0.550 0.374 0.976 0.561 CB 1.633 42 residues pruned to eliminate duplicates Z: 45 28.072 2.055 0.485 0.434 0.977 0.591 CB 1.520 45 residues pruned to eliminate duplicates Z: 45 31.557 2.084 0.554 0.438 0.955 0.545 CB 1.640 45 residues pruned to eliminate duplicates Z: 43 27.733 2.080 0.476 0.384 0.976 0.548 CB 1.615 43 residues pruned to eliminate duplicates Z: 44 31.255 2.131 0.495 0.411 1.000 0.581 CB 1.644 44 residues pruned to eliminate duplicates Z: 42 30.492 2.102 0.617 0.425 0.976 0.659 CB 1.554 42 residues pruned to eliminate duplicates Z: 9 16.866 1.982 1.136 0.628 0.750 0.750 C 1.665 9 residues pruned to eliminate duplicates Z: 19 15.605 1.795 0.720 0.469 0.889 0.444 N 1.383 26 residues pruned to eliminate duplicates Z: 45 31.340 2.083 0.561 0.422 0.977 0.636 CB 1.612 45 residues pruned to eliminate duplicates Z: 46 27.562 2.060 0.488 0.392 0.933 0.556 CB 1.610 46 residues pruned to eliminate duplicates Z: 46 32.074 2.064 0.557 0.423 1.000 0.644 CB 1.611 46 residues pruned to eliminate duplicates Z: 10 19.002 2.095 0.820 0.653 0.778 0.667 CB 1.852 10 residues pruned to eliminate duplicates Z: 10 19.216 2.147 0.736 0.583 0.889 0.556 CA 1.785 10 residues pruned to eliminate duplicates Z: 19 29.131 2.051 0.828 0.608 0.944 0.556 C 1.750 19 residues pruned to eliminate duplicates Z: 20 34.685 2.137 0.954 0.668 0.947 0.684 C 1.723 21 residues pruned to eliminate duplicates Z: 6 3.573 1.357 0.596 0.305 1.000 0.800 C 0.917 6 residues pruned to eliminate duplicates Z: 17 19.909 2.051 0.565 0.501 0.875 0.562 CB 1.769 17 residues pruned to eliminate duplicates Z: 8 12.090 2.087 0.496 0.541 1.000 0.571 CB 1.406 8 residues pruned to eliminate duplicates Z: 8 25.048 2.185 1.074 0.744 1.000 0.857 CA 1.679 7 residues pruned to eliminate duplicates Z: 6 9.124 1.785 1.257 0.458 0.800 0.400 C 1.321 Z: 6 8.740 1.816 1.252 0.286 0.800 0.400 CA 1.520 12 residues pruned to eliminate duplicates Z: 7 8.790 1.666 1.281 0.493 0.833 0.667 C 1.141 7 residues pruned to eliminate duplicates Z: 46 41.701 2.283 0.840 0.400 0.933 0.667 CB 1.762 67 residues pruned to eliminate duplicates Z: 35 24.586 2.257 0.748 0.286 0.794 0.500 CB 1.713 35 residues pruned to eliminate duplicates Z: 33 34.976 2.405 0.774 0.393 0.906 0.594 CA 1.791 33 residues pruned to eliminate duplicates Z: 33 29.450 2.307 0.658 0.381 0.906 0.625 CB 1.705 33 residues pruned to eliminate duplicates Z: 31 42.304 2.490 0.754 0.419 1.000 0.667 CA 1.926 31 residues pruned to eliminate duplicates Z: 33 33.082 2.371 0.677 0.403 0.906 0.625 CA 1.798 33 residues pruned to eliminate duplicates Z: 21 27.484 2.388 0.619 0.499 0.900 0.650 CB 1.768 21 residues pruned to eliminate duplicates Z: 33 33.184 2.371 0.638 0.403 0.938 0.500 CA 1.785 33 residues pruned to eliminate duplicates Z: 31 47.002 2.477 0.852 0.475 1.000 0.733 CA 1.918 31 residues pruned to eliminate duplicates Z: 33 38.308 2.396 0.798 0.448 0.906 0.656 CA 1.831 33 residues pruned to eliminate duplicates Z: 33 30.890 2.333 0.608 0.393 0.938 0.625 CB 1.739 33 residues pruned to eliminate duplicates Z: 32 39.327 2.449 0.735 0.423 0.968 0.613 CA 1.861 32 residues pruned to eliminate duplicates Z: 32 38.524 2.444 0.744 0.428 0.935 0.613 CA 1.870 32 residues pruned to eliminate duplicates Z: 33 33.576 2.313 0.681 0.397 0.938 0.625 CA 1.816 33 residues pruned to eliminate duplicates Z: 33 39.073 2.375 0.846 0.418 0.938 0.594 CB 1.830 33 residues pruned to eliminate duplicates Z: 32 43.186 2.435 0.803 0.438 1.000 0.677 CA 1.884 32 residues pruned to eliminate duplicates Z: 32 41.874 2.436 0.787 0.445 0.968 0.645 CA 1.890 32 residues pruned to eliminate duplicates Z: 33 38.058 2.368 0.732 0.445 0.969 0.625 CA 1.792 33 residues pruned to eliminate duplicates Z: 27 26.484 2.315 0.654 0.354 0.885 0.423 CA 1.796 27 residues pruned to eliminate duplicates Z: 28 31.753 2.283 0.699 0.392 0.963 0.481 CA 1.833 28 residues pruned to eliminate duplicates Z: 33 33.997 2.402 0.769 0.371 0.875 0.688 CA 1.855 33 residues pruned to eliminate duplicates Z: 32 38.502 2.456 0.754 0.418 0.935 0.677 CA 1.869 32 residues pruned to eliminate duplicates Z: 33 34.041 2.351 0.749 0.395 0.875 0.594 CB 1.869 33 residues pruned to eliminate duplicates Z: 32 37.979 2.424 0.763 0.409 0.935 0.581 CA 1.877 32 residues pruned to eliminate duplicates Z: 31 37.326 2.468 0.737 0.396 0.933 0.600 CA 1.900 31 residues pruned to eliminate duplicates Z: 33 36.780 2.384 0.772 0.424 0.906 0.594 CA 1.838 33 residues pruned to eliminate duplicates Z: 32 44.463 2.418 0.873 0.449 1.000 0.645 CA 1.857 32 residues pruned to eliminate duplicates Z: 7 8.067 1.907 0.640 0.464 1.000 0.833 CA 1.092 7 residues pruned to eliminate duplicates Z: 33 35.328 2.341 0.722 0.418 0.938 0.531 CB 1.800 33 residues pruned to eliminate duplicates Z: 30 29.622 2.287 0.785 0.453 0.828 0.552 CB 1.709 30 residues pruned to eliminate duplicates Z: 29 30.671 2.321 0.767 0.461 0.857 0.571 CB 1.717 29 residues pruned to eliminate duplicates Z: 51 40.837 2.252 0.784 0.470 0.880 0.600 CB 1.684 20 residues pruned to eliminate duplicates Z: 7 9.551 1.918 1.179 0.447 0.833 0.667 CA 1.181 7 residues pruned to eliminate duplicates Z: 25 30.372 2.210 0.846 0.581 0.958 0.667 CB 1.467 25 residues pruned to eliminate duplicates Z: 24 30.164 2.276 0.840 0.606 0.913 0.696 CB 1.487 24 residues pruned to eliminate duplicates Z: 31 43.438 2.393 1.303 0.442 0.867 0.633 CB 1.764 31 residues pruned to eliminate duplicates Z: 29 50.548 2.450 1.314 0.494 0.893 0.643 CB 1.899 29 residues pruned to eliminate duplicates Z: 43 36.677 2.235 1.060 0.485 0.833 0.619 CB 1.498 43 residues pruned to eliminate duplicates Z: 48 35.881 2.147 0.969 0.451 0.894 0.638 CB 1.457 48 residues pruned to eliminate duplicates Z: 25 32.298 2.260 1.196 0.464 0.833 0.583 CB 1.654 25 residues pruned to eliminate duplicates Z: 35 43.474 2.436 1.087 0.402 0.853 0.500 CB 1.906 35 residues pruned to eliminate duplicates Z: 35 31.024 2.198 1.045 0.430 0.765 0.471 CB 1.664 35 residues pruned to eliminate duplicates Z: 78 48.461 2.176 1.022 0.453 0.896 0.571 CB 1.470 78 residues pruned to eliminate duplicates Z: 57 42.573 2.212 1.054 0.468 0.857 0.518 CB 1.510 57 residues pruned to eliminate duplicates Z: 43 44.547 2.232 1.033 0.561 0.929 0.714 CB 1.538 43 residues pruned to eliminate duplicates Z: 57 39.319 2.209 0.974 0.458 0.839 0.554 CB 1.499 57 residues pruned to eliminate duplicates Z: 30 37.355 2.285 1.182 0.466 0.862 0.621 CB 1.671 30 residues pruned to eliminate duplicates Z: 47 39.125 2.163 0.904 0.508 0.935 0.630 CB 1.486 47 residues pruned to eliminate duplicates Z: 46 35.874 2.208 0.997 0.465 0.867 0.578 CB 1.450 46 residues pruned to eliminate duplicates Z: 57 41.155 2.210 1.027 0.459 0.857 0.554 CB 1.493 57 residues pruned to eliminate duplicates Z: 42 39.697 2.277 1.054 0.493 0.902 0.634 CB 1.480 42 residues pruned to eliminate duplicates Z: 47 36.981 2.178 1.007 0.444 0.891 0.609 CB 1.483 47 residues pruned to eliminate duplicates Z: 51 34.638 2.108 0.983 0.436 0.880 0.480 CB 1.422 51 residues pruned to eliminate duplicates Z: 51 38.309 2.177 0.924 0.497 0.880 0.600 CB 1.474 34 residues pruned to eliminate duplicates Z: 6 8.756 1.787 0.711 0.411 1.000 0.600 N 1.406 6 residues pruned to eliminate duplicates Z: 34 30.448 2.186 0.871 0.565 0.879 0.667 CB 1.385 34 residues pruned to eliminate duplicates Z: 49 42.038 2.269 0.739 0.495 0.938 0.583 CB 1.649 49 residues pruned to eliminate duplicates Z: 62 51.132 2.299 1.009 0.532 0.869 0.623 CB 1.580 59 residues pruned to eliminate duplicates Z: 8 7.930 1.501 0.947 0.528 0.857 0.571 N 1.164 8 residues pruned to eliminate duplicates Z: 25 25.758 2.082 1.011 0.413 0.792 0.458 CB 1.738 25 residues pruned to eliminate duplicates Z: 10 29.481 2.287 1.601 0.624 0.778 0.667 N 1.889 10 residues pruned to eliminate duplicates Z: 19 29.949 2.145 1.333 0.476 0.833 0.722 CA 1.735 19 residues pruned to eliminate duplicates Z: 13 26.975 2.093 1.396 0.459 0.917 0.500 N 1.767 13 residues pruned to eliminate duplicates Z: 12 28.359 2.169 1.357 0.527 0.909 0.636 CA 1.791 12 residues pruned to eliminate duplicates Z: 18 22.301 2.171 0.808 0.511 0.824 0.588 CB 1.656 12 residues pruned to eliminate duplicates Z: 8 7.527 1.584 0.779 0.358 0.857 0.571 N 1.373 8 residues pruned to eliminate duplicates Z: 9 12.981 2.053 0.498 0.564 0.875 0.750 CB 1.603 9 residues pruned to eliminate duplicates Z: 9 20.639 2.168 1.366 0.600 0.750 0.750 CB 1.725 9 residues pruned to eliminate duplicates Z: 9 5.341 1.757 0.479 0.536 0.750 0.500 CB 0.935 9 residues pruned to eliminate duplicates Z: 26 9.720 1.565 0.480 0.519 0.840 0.720 CB 0.981 26 residues pruned to eliminate duplicates Z: 12 8.347 1.907 0.491 0.442 0.909 0.545 CB 1.034 12 residues pruned to eliminate duplicates Z: 14 6.961 1.795 0.468 0.354 0.846 0.462 CB 1.013 14 residues pruned to eliminate duplicates Z: 22 10.654 1.719 0.450 0.532 0.905 0.619 CB 0.999 22 residues pruned to eliminate duplicates Z: 27 11.614 1.664 0.515 0.496 0.846 0.654 CB 1.072 27 residues pruned to eliminate duplicates Z: 6 4.447 1.817 0.987 0.205 0.600 0.200 CA 1.303 6 residues pruned to eliminate duplicates Z: 29 18.972 1.942 0.746 0.439 0.893 0.679 CB 1.261 28 residues pruned to eliminate duplicates Z: 6 7.459 1.698 1.145 0.313 0.800 0.400 CA 1.408 6 residues pruned to eliminate duplicates Z: 27 22.848 1.997 0.942 0.517 0.885 0.769 CB 1.284 29 residues pruned to eliminate duplicates Z: 8 9.627 1.450 1.051 0.507 1.000 0.571 C 1.214 8 residues pruned to eliminate duplicates Z: 11 12.849 2.088 0.957 0.449 0.800 0.500 CB 1.309 11 residues pruned to eliminate duplicates Z: 21 22.331 2.104 0.910 0.441 0.900 0.650 CB 1.468 21 residues pruned to eliminate duplicates Z: 28 23.615 1.975 0.948 0.520 0.889 0.704 CB 1.302 27 residues pruned to eliminate duplicates 165 residues left after pruning, divided into chains as follows: A: 54 B: 25 C: 32 D: 26 E: 28 CC for partial structure against native data = 37.79 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.490, Connect. = 0.788 for dens.mod. cycle 1 = 0.300, Contrast = 0.556, Connect. = 0.809 for dens.mod. cycle 2 = 0.300, Contrast = 0.651, Connect. = 0.834 for dens.mod. cycle 3 = 0.300, Contrast = 0.655, Connect. = 0.836 for dens.mod. cycle 4 = 0.300, Contrast = 0.662, Connect. = 0.838 for dens.mod. cycle 5 = 0.300, Contrast = 0.665, Connect. = 0.840 for dens.mod. cycle 6 = 0.300, Contrast = 0.669, Connect. = 0.841 for dens.mod. cycle 7 = 0.300, Contrast = 0.671, Connect. = 0.842 for dens.mod. cycle 8 = 0.300, Contrast = 0.674, Connect. = 0.843 for dens.mod. cycle 9 = 0.300, Contrast = 0.675, Connect. = 0.843 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1193 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 20.786 2.225 1.279 0.536 0.778 0.778 N 1.695 B: 49 32.317 2.080 0.881 0.458 0.896 0.521 CB 1.389 C: 8 12.707 1.860 0.582 0.849 1.000 0.429 CA 1.209 D: 12 21.786 2.134 1.136 0.522 0.818 0.636 CA 1.723 10 residues pruned to eliminate duplicates E: 41 37.673 2.240 0.886 0.514 0.925 0.675 CB 1.503 49 residues pruned to eliminate duplicates F: 8 19.720 2.224 1.004 0.657 0.857 0.714 C 1.687 G: 8 19.804 2.041 1.047 0.716 0.857 0.714 CB 1.719 H: 9 12.771 2.234 0.553 0.489 0.875 0.750 CA 1.503 9 residues pruned to eliminate duplicates I: 14 13.428 2.021 1.299 0.358 0.615 0.385 CB 1.518 8 residues pruned to eliminate duplicates J: 46 34.060 2.139 0.952 0.456 0.911 0.622 CB 1.395 46 residues pruned to eliminate duplicates K: 8 14.086 2.429 0.664 0.310 0.857 0.571 CB 1.896 L: 8 10.416 1.886 0.355 0.747 1.000 0.714 CA 1.235 8 residues pruned to eliminate duplicates M: 10 16.877 2.084 1.122 0.536 0.778 0.667 CA 1.578 8 residues pruned to eliminate duplicates N: 16 22.355 2.220 1.185 0.507 0.667 0.467 CB 1.772 16 residues pruned to eliminate duplicates O: 20 15.026 2.094 0.890 0.350 0.684 0.474 CB 1.497 20 residues pruned to eliminate duplicates P: 23 18.422 2.010 0.894 0.457 0.864 0.636 CB 1.249 Q: 42 30.039 2.126 0.565 0.401 0.951 0.610 CB 1.645 8 residues pruned to eliminate duplicates R: 48 31.281 2.116 0.617 0.397 0.915 0.638 CB 1.625 49 residues pruned to eliminate duplicates S: 9 12.914 2.025 0.789 0.520 0.750 0.625 CA 1.647 9 residues pruned to eliminate duplicates T: 32 42.658 2.445 0.803 0.447 1.000 0.516 CA 1.836 16 residues pruned to eliminate duplicates U: 46 31.936 2.146 0.803 0.469 0.889 0.600 CB 1.429 46 residues pruned to eliminate duplicates V: 25 29.976 2.201 0.881 0.597 0.917 0.750 CB 1.470 24 residues pruned to eliminate duplicates W: 24 25.606 2.160 0.874 0.505 0.826 0.652 CB 1.588 24 residues pruned to eliminate duplicates X: 9 10.316 2.252 0.652 0.254 0.750 0.500 CB 1.735 9 residues pruned to eliminate duplicates Y: 17 25.801 2.240 1.164 0.393 0.875 0.625 CB 1.703 17 residues pruned to eliminate duplicates Z: 7 11.790 1.810 0.539 0.698 1.000 0.667 CA 1.442 7 residues pruned to eliminate duplicates Z: 24 23.657 2.192 0.740 0.544 0.826 0.652 CB 1.500 24 residues pruned to eliminate duplicates Z: 14 10.234 1.950 0.353 0.477 0.846 0.385 CB 1.302 14 residues pruned to eliminate duplicates Z: 11 17.707 2.173 0.968 0.420 1.000 0.600 CB 1.423 11 residues pruned to eliminate duplicates Z: 32 35.657 2.396 0.646 0.420 0.968 0.581 CA 1.824 32 residues pruned to eliminate duplicates Z: 44 35.064 2.068 0.740 0.477 0.953 0.721 CB 1.596 42 residues pruned to eliminate duplicates Z: 32 43.700 2.451 0.864 0.460 0.968 0.613 CA 1.849 32 residues pruned to eliminate duplicates Z: 12 19.474 1.939 1.246 0.599 0.727 0.727 N 1.687 9 residues pruned to eliminate duplicates Z: 38 26.639 2.051 0.427 0.447 0.973 0.703 CB 1.624 38 residues pruned to eliminate duplicates Z: 16 21.003 2.397 0.591 0.347 0.933 0.667 CB 1.799 16 residues pruned to eliminate duplicates Z: 22 24.636 2.108 0.816 0.454 0.857 0.667 CB 1.716 20 residues pruned to eliminate duplicates Z: 33 30.304 2.285 0.783 0.401 0.875 0.562 CB 1.668 33 residues pruned to eliminate duplicates Z: 35 22.172 2.056 0.456 0.341 0.971 0.500 CB 1.557 35 residues pruned to eliminate duplicates Z: 26 28.005 2.145 0.813 0.581 0.960 0.680 CB 1.389 26 residues pruned to eliminate duplicates Z: 10 34.835 2.386 1.516 0.656 0.889 0.778 CA 1.882 15 residues pruned to eliminate duplicates Z: 6 9.824 1.809 0.580 0.783 0.800 0.200 C 1.498 6 residues pruned to eliminate duplicates Z: 52 32.349 2.115 0.891 0.472 0.824 0.627 CB 1.415 79 residues pruned to eliminate duplicates Z: 9 16.655 2.230 0.875 0.414 0.875 0.375 CA 1.762 9 residues pruned to eliminate duplicates Z: 16 23.498 2.028 1.438 0.419 0.800 0.733 CB 1.669 16 residues pruned to eliminate duplicates Z: 27 21.093 2.097 0.766 0.487 0.846 0.615 CB 1.338 27 residues pruned to eliminate duplicates Z: 47 34.034 2.116 0.933 0.461 0.913 0.609 CB 1.398 47 residues pruned to eliminate duplicates Z: 33 35.745 2.276 0.698 0.479 0.969 0.656 CA 1.723 Z: 21 30.539 2.156 1.260 0.430 0.850 0.500 CB 1.773 21 residues pruned to eliminate duplicates Z: 11 23.276 2.096 0.865 0.695 0.900 0.700 CB 1.749 8 residues pruned to eliminate duplicates Z: 19 16.194 2.187 0.523 0.443 0.778 0.556 CB 1.563 19 residues pruned to eliminate duplicates Z: 7 15.698 2.039 0.783 0.594 1.000 0.500 CA 1.611 7 residues pruned to eliminate duplicates Z: 34 23.193 2.116 0.412 0.332 1.000 0.606 CB 1.624 34 residues pruned to eliminate duplicates Z: 31 28.004 2.099 0.948 0.467 0.900 0.700 CB 1.437 31 residues pruned to eliminate duplicates Z: 11 12.181 1.946 0.519 0.595 0.800 0.700 CA 1.488 11 residues pruned to eliminate duplicates Z: 7 5.805 2.027 0.489 0.340 0.833 0.333 CB 1.122 7 residues pruned to eliminate duplicates Z: 33 40.724 2.342 0.835 0.439 1.000 0.625 CA 1.783 66 residues pruned to eliminate duplicates Z: 33 38.091 2.352 0.844 0.426 0.938 0.531 CA 1.790 33 residues pruned to eliminate duplicates Z: 33 21.384 2.027 0.575 0.383 0.938 0.594 CB 1.431 33 residues pruned to eliminate duplicates Z: 9 6.451 1.667 0.698 0.279 0.875 0.500 CB 1.182 9 residues pruned to eliminate duplicates Z: 33 36.608 2.342 0.835 0.424 0.906 0.469 CA 1.798 33 residues pruned to eliminate duplicates Z: 7 6.375 1.479 0.465 0.644 1.000 0.333 CA 1.050 7 residues pruned to eliminate duplicates Z: 11 10.283 2.077 0.791 0.331 0.800 0.700 CB 1.314 11 residues pruned to eliminate duplicates Z: 15 15.318 1.977 0.679 0.581 0.929 0.714 CB 1.229 10 residues pruned to eliminate duplicates Z: 27 21.147 2.037 0.458 0.435 0.962 0.692 CB 1.554 27 residues pruned to eliminate duplicates Z: 9 17.914 1.966 1.174 0.658 0.875 0.625 CB 1.463 9 residues pruned to eliminate duplicates Z: 31 50.593 2.303 1.398 0.556 0.900 0.767 CB 1.760 21 residues pruned to eliminate duplicates Z: 8 16.297 2.085 1.129 0.537 0.857 0.714 CA 1.562 8 residues pruned to eliminate duplicates Z: 36 29.347 2.122 0.979 0.442 0.771 0.543 CB 1.626 36 residues pruned to eliminate duplicates Z: 8 6.601 1.895 0.485 0.477 0.857 0.429 CB 1.059 8 residues pruned to eliminate duplicates Z: 6 4.417 1.887 0.417 0.422 0.600 0.600 CB 1.336 Z: 46 29.061 2.047 0.518 0.394 0.978 0.578 CB 1.595 46 residues pruned to eliminate duplicates Z: 9 12.177 1.932 0.471 0.583 0.875 0.750 CA 1.598 9 residues pruned to eliminate duplicates Z: 14 24.289 2.293 1.372 0.461 0.846 0.692 CB 1.524 14 residues pruned to eliminate duplicates Z: 12 5.687 1.625 0.601 0.329 0.636 0.455 N 1.249 Z: 26 20.894 2.095 0.400 0.388 0.960 0.880 CB 1.670 26 residues pruned to eliminate duplicates Z: 45 28.821 2.075 0.464 0.424 0.955 0.614 CB 1.621 45 residues pruned to eliminate duplicates Z: 9 11.719 1.632 1.054 0.605 0.875 0.625 N 1.279 9 residues pruned to eliminate duplicates Z: 7 11.007 1.990 1.039 0.608 0.833 0.667 CB 1.199 7 residues pruned to eliminate duplicates Z: 29 20.834 2.049 0.320 0.420 0.964 0.714 CB 1.641 29 residues pruned to eliminate duplicates Z: 44 25.049 2.078 0.485 0.361 0.907 0.628 CB 1.586 44 residues pruned to eliminate duplicates Z: 9 7.309 1.918 0.351 0.294 0.875 0.250 CB 1.435 9 residues pruned to eliminate duplicates Z: 34 29.748 2.215 0.708 0.433 0.909 0.697 CB 1.613 6 residues pruned to eliminate duplicates Z: 24 12.003 1.860 0.295 0.353 0.870 0.522 CB 1.400 24 residues pruned to eliminate duplicates Z: 21 26.735 2.026 0.757 0.599 0.900 0.750 CB 1.698 21 residues pruned to eliminate duplicates Z: 33 22.501 2.092 0.446 0.358 0.938 0.594 CB 1.636 33 residues pruned to eliminate duplicates Z: 47 39.116 2.149 1.017 0.510 0.913 0.717 CB 1.443 47 residues pruned to eliminate duplicates Z: 28 30.666 2.307 0.630 0.470 0.926 0.704 CB 1.747 27 residues pruned to eliminate duplicates Z: 13 12.204 1.954 0.395 0.391 0.917 0.500 CB 1.582 12 residues pruned to eliminate duplicates Z: 7 2.715 1.545 -0.117 0.531 0.833 0.500 CB 0.946 Z: 32 47.226 2.423 0.961 0.467 1.000 0.613 CB 1.848 35 residues pruned to eliminate duplicates Z: 7 3.102 1.539 -0.032 0.460 1.000 0.833 CB 0.886 Z: 34 31.947 2.241 1.035 0.476 0.848 0.606 CB 1.472 34 residues pruned to eliminate duplicates Z: 24 29.032 2.178 0.887 0.553 0.870 0.696 CB 1.609 24 residues pruned to eliminate duplicates Z: 14 26.673 2.293 0.857 0.532 0.846 0.692 CB 1.989 14 residues pruned to eliminate duplicates Z: 11 17.517 1.703 1.020 0.689 0.900 0.800 O 1.504 11 residues pruned to eliminate duplicates Z: 12 19.656 2.051 1.206 0.477 0.909 0.818 CB 1.474 12 residues pruned to eliminate duplicates Z: 45 31.503 2.094 0.503 0.460 0.977 0.614 CB 1.609 46 residues pruned to eliminate duplicates Z: 10 24.241 2.400 1.147 0.453 0.889 0.667 CA 1.852 10 residues pruned to eliminate duplicates Z: 23 20.047 2.019 0.665 0.551 0.864 0.500 CB 1.401 13 residues pruned to eliminate duplicates Z: 9 14.823 2.014 1.066 0.606 0.750 0.750 C 1.517 9 residues pruned to eliminate duplicates Z: 45 30.846 2.079 0.468 0.448 1.000 0.636 CB 1.608 45 residues pruned to eliminate duplicates Z: 28 34.458 2.440 0.658 0.429 0.963 0.556 CA 1.833 28 residues pruned to eliminate duplicates Z: 10 9.306 1.719 0.632 0.587 0.889 0.667 CB 1.145 10 residues pruned to eliminate duplicates Z: 6 2.930 1.483 0.589 0.478 0.600 0.400 CB 0.947 Z: 13 9.149 1.800 0.548 0.408 1.000 0.583 CB 1.044 11 residues pruned to eliminate duplicates Z: 10 17.439 1.906 1.082 0.533 0.889 0.556 CB 1.595 10 residues pruned to eliminate duplicates Z: 6 4.356 1.681 0.227 0.466 0.800 0.600 CB 1.222 6 residues pruned to eliminate duplicates Z: 22 15.379 2.038 0.674 0.405 0.810 0.571 CB 1.343 22 residues pruned to eliminate duplicates Z: 28 21.086 1.946 0.823 0.531 0.889 0.815 CB 1.249 28 residues pruned to eliminate duplicates Z: 11 3.512 1.586 0.372 0.212 0.700 0.300 N 1.025 6 residues pruned to eliminate duplicates Z: 6 9.855 1.795 0.313 0.838 1.000 0.600 CA 1.397 6 residues pruned to eliminate duplicates Z: 6 4.791 1.781 0.448 0.431 0.800 0.600 CB 1.115 4 residues pruned to eliminate duplicates Z: 22 32.489 2.401 0.720 0.446 0.952 0.667 CA 1.905 23 residues pruned to eliminate duplicates Z: 42 27.564 2.048 0.408 0.445 0.976 0.659 CB 1.620 42 residues pruned to eliminate duplicates Z: 15 9.843 1.793 0.488 0.450 0.929 0.786 CB 1.118 15 residues pruned to eliminate duplicates Z: 35 22.358 2.031 0.406 0.352 1.000 0.588 CB 1.575 35 residues pruned to eliminate duplicates Z: 16 20.208 2.226 0.633 0.447 0.933 0.533 CA 1.624 16 residues pruned to eliminate duplicates Z: 27 17.734 1.986 0.719 0.424 0.846 0.654 CB 1.303 27 residues pruned to eliminate duplicates Z: 14 31.982 2.300 1.200 0.559 0.846 0.769 CB 1.957 14 residues pruned to eliminate duplicates Z: 34 22.434 2.102 0.332 0.376 0.970 0.606 CB 1.641 34 residues pruned to eliminate duplicates Z: 25 28.531 2.352 0.641 0.403 0.917 0.458 CA 1.822 25 residues pruned to eliminate duplicates Z: 21 31.032 2.322 0.883 0.414 0.900 0.500 CB 1.929 21 residues pruned to eliminate duplicates Z: 14 12.468 2.040 0.443 0.371 0.846 0.846 CB 1.594 14 residues pruned to eliminate duplicates Z: 12 4.256 1.517 0.592 0.433 0.818 0.545 CB 0.696 12 residues pruned to eliminate duplicates Z: 17 28.209 2.116 0.955 0.591 0.938 0.750 CA 1.666 17 residues pruned to eliminate duplicates Z: 28 16.700 1.938 0.728 0.458 0.815 0.667 CB 1.230 28 residues pruned to eliminate duplicates Z: 22 29.597 2.371 0.622 0.445 0.952 0.667 CA 1.867 22 residues pruned to eliminate duplicates Z: 8 2.355 1.471 0.019 0.207 0.714 0.571 CB 1.176 Z: 34 32.521 2.274 0.710 0.468 0.879 0.636 CB 1.712 21 residues pruned to eliminate duplicates Z: 19 31.119 2.117 1.043 0.569 0.889 0.833 N 1.785 19 residues pruned to eliminate duplicates Z: 38 26.621 2.035 0.427 0.458 0.973 0.649 CB 1.618 38 residues pruned to eliminate duplicates Z: 24 19.554 2.083 0.507 0.493 0.870 0.652 CB 1.503 24 residues pruned to eliminate duplicates Z: 8 12.732 1.613 0.970 0.668 1.000 1.000 CA 1.297 8 residues pruned to eliminate duplicates Z: 11 5.200 1.655 0.442 0.337 0.800 0.500 CB 1.029 11 residues pruned to eliminate duplicates 6 0.852 1.671 0.899 0.576 1.000 0.400 N 0.112 ? Z: 28 18.279 1.952 0.676 0.451 0.889 0.630 CB 1.272 28 residues pruned to eliminate duplicates Z: 31 41.164 2.421 0.763 0.455 1.000 0.667 CA 1.844 31 residues pruned to eliminate duplicates Z: 16 9.077 1.773 0.323 0.614 0.867 0.733 CB 1.035 16 residues pruned to eliminate duplicates Z: 9 2.646 1.687 -0.179 0.257 0.875 0.375 CB 1.019 Z: 6 5.002 1.629 0.787 0.507 0.800 0.600 CB 0.954 11 residues pruned to eliminate duplicates Z: 34 31.922 2.262 0.757 0.421 0.939 0.606 CB 1.617 29 residues pruned to eliminate duplicates Z: 13 5.787 1.691 0.507 0.491 0.667 0.500 CB 0.992 13 residues pruned to eliminate duplicates Z: 12 6.097 1.732 0.398 0.254 0.727 0.545 N 1.385 12 residues pruned to eliminate duplicates Z: 10 7.449 1.818 0.652 0.567 0.889 0.778 CB 0.872 10 residues pruned to eliminate duplicates Z: 8 9.173 1.797 0.720 0.473 0.857 0.571 CA 1.345 8 residues pruned to eliminate duplicates Z: 6 2.090 1.451 0.189 0.420 0.800 0.400 CB 0.736 Z: 38 35.026 2.189 0.964 0.470 0.892 0.703 CB 1.548 38 residues pruned to eliminate duplicates Z: 6 7.272 1.620 0.727 0.714 1.000 0.600 CB 0.958 6 residues pruned to eliminate duplicates Z: 7 5.289 1.829 0.374 0.372 0.667 0.500 C 1.478 7 residues pruned to eliminate duplicates Z: 6 6.829 1.636 0.888 0.635 0.800 0.800 CB 1.088 Z: 10 20.954 2.112 0.594 0.680 1.000 0.667 CB 1.758 10 residues pruned to eliminate duplicates Z: 35 28.841 2.078 0.483 0.486 1.000 0.706 CB 1.629 35 residues pruned to eliminate duplicates Z: 23 25.944 2.176 0.834 0.516 0.864 0.591 CB 1.579 23 residues pruned to eliminate duplicates Z: 6 6.748 1.997 0.232 0.423 1.000 0.400 CB 1.328 6 residues pruned to eliminate duplicates Z: 16 13.652 2.034 0.496 0.346 0.933 0.400 CA 1.467 16 residues pruned to eliminate duplicates Z: 30 19.256 2.007 0.344 0.409 0.931 0.483 CB 1.565 30 residues pruned to eliminate duplicates Z: 33 34.450 2.343 0.713 0.403 0.938 0.625 CB 1.792 23 residues pruned to eliminate duplicates Z: 24 25.893 2.050 0.691 0.521 0.913 0.783 CB 1.671 24 residues pruned to eliminate duplicates Z: 7 7.730 1.549 0.351 0.776 1.000 0.833 CA 1.182 7 residues pruned to eliminate duplicates Z: 30 40.818 2.323 1.116 0.451 0.862 0.552 CB 1.880 30 residues pruned to eliminate duplicates Z: 8 4.423 1.572 0.067 0.417 1.000 0.429 CA 1.086 Z: 19 20.510 2.115 0.430 0.525 1.000 0.611 CB 1.559 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 9.346 1.693 0.361 0.493 1.000 0.625 C 1.445 9 residues pruned to eliminate duplicates Z: 42 30.587 2.152 0.464 0.406 1.000 0.610 CB 1.675 42 residues pruned to eliminate duplicates Z: 29 15.532 2.017 0.245 0.364 0.929 0.571 CB 1.457 29 residues pruned to eliminate duplicates Z: 51 26.372 2.012 0.450 0.421 0.920 0.600 CB 1.509 51 residues pruned to eliminate duplicates Z: 52 29.387 2.095 0.414 0.401 0.961 0.647 CB 1.605 52 residues pruned to eliminate duplicates Z: 34 21.185 2.111 0.388 0.316 0.970 0.545 CB 1.589 34 residues pruned to eliminate duplicates Z: 34 21.809 2.113 0.388 0.333 0.939 0.515 CB 1.654 35 residues pruned to eliminate duplicates Z: 6 3.522 1.454 0.457 0.274 0.800 0.400 O 1.201 6 residues pruned to eliminate duplicates Z: 45 31.430 2.102 0.555 0.441 0.955 0.727 CB 1.613 45 residues pruned to eliminate duplicates Z: 45 27.879 2.060 0.464 0.423 0.955 0.545 CB 1.582 45 residues pruned to eliminate duplicates Z: 6 5.718 1.870 0.539 0.294 1.000 0.800 CA 1.118 6 residues pruned to eliminate duplicates Z: 45 30.962 2.097 0.568 0.430 0.955 0.545 CB 1.600 45 residues pruned to eliminate duplicates Z: 45 30.782 2.103 0.485 0.425 1.000 0.614 CB 1.606 45 residues pruned to eliminate duplicates Z: 45 31.741 2.112 0.516 0.417 1.000 0.568 CB 1.630 45 residues pruned to eliminate duplicates Z: 44 33.097 2.148 0.554 0.430 0.977 0.674 CB 1.663 44 residues pruned to eliminate duplicates Z: 46 30.396 2.067 0.505 0.408 1.000 0.622 CB 1.604 46 residues pruned to eliminate duplicates Z: 41 22.940 2.029 0.319 0.404 0.925 0.550 CB 1.619 41 residues pruned to eliminate duplicates Z: 30 24.777 2.112 0.479 0.399 0.966 0.690 CB 1.696 30 residues pruned to eliminate duplicates Z: 44 32.680 2.103 0.647 0.423 0.953 0.605 CB 1.636 44 residues pruned to eliminate duplicates Z: 53 30.796 2.022 0.520 0.420 0.904 0.538 CB 1.671 53 residues pruned to eliminate duplicates Z: 43 27.061 2.094 0.491 0.364 0.976 0.548 CB 1.585 43 residues pruned to eliminate duplicates Z: 41 28.250 2.096 0.510 0.381 0.975 0.700 CB 1.644 41 residues pruned to eliminate duplicates Z: 45 31.400 2.083 0.540 0.426 0.977 0.659 CB 1.632 45 residues pruned to eliminate duplicates Z: 45 33.554 2.104 0.593 0.435 1.000 0.659 CB 1.614 45 residues pruned to eliminate duplicates Z: 6 7.041 1.811 0.979 0.272 0.800 0.600 C 1.423 6 residues pruned to eliminate duplicates Z: 13 17.009 1.907 0.645 0.570 1.000 0.500 CB 1.462 13 residues pruned to eliminate duplicates Z: 9 15.950 2.100 0.548 0.600 0.875 0.625 CA 1.803 9 residues pruned to eliminate duplicates Z: 19 31.592 2.147 0.915 0.596 0.889 0.778 CB 1.859 10 residues pruned to eliminate duplicates Z: 6 8.984 1.883 0.671 0.385 1.000 0.400 CA 1.442 6 residues pruned to eliminate duplicates Z: 11 21.860 2.103 0.848 0.648 0.900 0.800 CA 1.722 11 residues pruned to eliminate duplicates Z: 9 20.235 2.017 1.215 0.615 0.875 0.625 CA 1.642 9 residues pruned to eliminate duplicates Z: 10 34.062 2.178 1.265 0.755 1.000 0.889 C 1.834 10 residues pruned to eliminate duplicates Z: 20 39.594 2.138 0.956 0.688 1.000 0.737 C 1.829 20 residues pruned to eliminate duplicates Z: 17 25.847 2.058 1.085 0.574 0.812 0.812 C 1.725 12 residues pruned to eliminate duplicates Z: 6 5.770 2.057 0.788 0.423 0.800 0.800 CA 0.950 6 residues pruned to eliminate duplicates Z: 49 31.074 2.106 0.962 0.449 0.854 0.625 CB 1.338 38 residues pruned to eliminate duplicates Z: 6 9.497 1.975 0.668 0.394 1.000 0.800 C 1.443 6 residues pruned to eliminate duplicates Z: 30 50.096 2.366 1.359 0.505 0.931 0.655 CB 1.781 21 residues pruned to eliminate duplicates Z: 7 3.366 1.617 0.786 0.335 0.833 0.500 CB 0.684 Z: 6 5.514 1.627 0.802 0.422 1.000 1.000 CA 0.912 Z: 6 7.353 1.517 1.122 0.422 1.000 0.400 C 1.108 Z: 6 3.476 1.591 0.669 0.315 0.600 0.400 CA 1.198 Z: 7 5.361 1.863 0.734 0.282 0.833 0.333 CA 1.039 7 residues pruned to eliminate duplicates Z: 15 16.856 2.173 0.721 0.514 0.786 0.643 CA 1.511 17 residues pruned to eliminate duplicates Z: 7 8.306 2.073 1.005 0.355 0.667 0.500 CA 1.430 7 residues pruned to eliminate duplicates Z: 23 26.617 2.345 0.520 0.408 0.955 0.500 CB 1.836 23 residues pruned to eliminate duplicates Z: 38 27.625 2.072 0.683 0.411 0.919 0.514 CA 1.556 38 residues pruned to eliminate duplicates Z: 33 29.862 2.292 0.800 0.323 0.875 0.375 CA 1.778 33 residues pruned to eliminate duplicates Z: 33 34.980 2.350 0.887 0.411 0.844 0.438 CA 1.815 15 residues pruned to eliminate duplicates Z: 8 14.939 2.488 0.264 0.614 0.857 0.571 CA 1.881 Z: 8 11.159 2.306 0.331 0.536 0.857 0.286 CA 1.548 8 residues pruned to eliminate duplicates Z: 7 21.419 2.194 0.928 0.710 1.000 0.667 CA 1.708 Z: 7 14.741 2.153 1.008 0.696 0.833 0.167 CA 1.396 7 residues pruned to eliminate duplicates Z: 10 16.625 1.912 0.834 0.688 0.889 0.667 CA 1.496 Z: 8 17.101 2.066 0.873 0.578 1.000 0.571 CA 1.550 Z: 9 14.594 2.001 0.646 0.548 1.000 0.750 CA 1.495 Z: 7 2.982 1.197 0.705 0.354 0.833 0.333 N 0.838 7 residues pruned to eliminate duplicates Z: 50 35.737 2.101 0.909 0.456 0.918 0.653 CB 1.450 68 residues pruned to eliminate duplicates Z: 6 6.422 1.654 0.944 0.461 0.800 0.600 C 1.162 6 residues pruned to eliminate duplicates Z: 16 34.481 2.252 1.248 0.540 0.933 0.533 CA 1.812 16 residues pruned to eliminate duplicates Z: 11 27.100 2.281 1.371 0.574 0.800 0.700 CA 1.845 11 residues pruned to eliminate duplicates Z: 11 25.310 2.275 1.509 0.503 0.800 0.700 CA 1.747 11 residues pruned to eliminate duplicates Z: 37 29.003 2.178 0.780 0.396 0.833 0.500 CB 1.670 85 residues pruned to eliminate duplicates Z: 7 9.120 1.701 1.038 0.405 0.833 0.333 C 1.424 7 residues pruned to eliminate duplicates Z: 9 7.976 2.082 0.897 0.371 0.500 0.500 CA 1.640 9 residues pruned to eliminate duplicates Z: 15 23.172 2.233 1.037 0.404 0.786 0.500 CB 1.916 15 residues pruned to eliminate duplicates Z: 15 21.482 2.152 1.163 0.336 0.786 0.571 N 1.877 15 residues pruned to eliminate duplicates Z: 17 35.633 2.330 1.136 0.530 0.875 0.625 CB 1.986 17 residues pruned to eliminate duplicates Z: 7 6.407 1.437 0.575 0.512 1.000 0.667 CB 1.142 7 residues pruned to eliminate duplicates Z: 7 4.966 1.450 0.548 0.421 1.000 0.500 CA 0.981 7 residues pruned to eliminate duplicates Z: 29 17.645 1.934 0.750 0.444 0.857 0.643 CB 1.217 29 residues pruned to eliminate duplicates Z: 28 19.514 1.960 0.742 0.446 0.889 0.593 CB 1.308 28 residues pruned to eliminate duplicates Z: 25 14.994 1.969 0.639 0.383 0.833 0.583 CB 1.288 25 residues pruned to eliminate duplicates Z: 12 15.635 2.169 1.050 0.334 0.909 0.545 CB 1.399 12 residues pruned to eliminate duplicates Z: 20 17.920 2.062 0.854 0.484 0.842 0.632 CB 1.298 20 residues pruned to eliminate duplicates Z: 6 4.633 1.560 0.921 0.462 1.000 1.000 CB 0.719 6 residues pruned to eliminate duplicates Z: 10 15.023 2.266 1.092 0.444 0.778 0.667 CB 1.438 10 residues pruned to eliminate duplicates Z: 22 17.876 2.049 0.815 0.429 0.857 0.667 CB 1.317 22 residues pruned to eliminate duplicates Z: 29 19.341 1.944 0.796 0.492 0.857 0.643 CB 1.231 29 residues pruned to eliminate duplicates Z: 27 19.316 1.969 0.849 0.457 0.846 0.615 CB 1.285 27 residues pruned to eliminate duplicates Z: 18 19.925 2.069 0.948 0.492 0.882 0.647 CB 1.370 18 residues pruned to eliminate duplicates Z: 17 17.436 1.983 0.739 0.448 0.875 0.500 CB 1.523 17 residues pruned to eliminate duplicates Z: 7 5.429 1.609 0.578 0.525 1.000 0.500 CB 0.852 7 residues pruned to eliminate duplicates 170 residues left after pruning, divided into chains as follows: A: 52 B: 30 C: 13 D: 32 E: 15 F: 28 CC for partial structure against native data = 39.47 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.494, Connect. = 0.790 for dens.mod. cycle 1 = 0.300, Contrast = 0.557, Connect. = 0.810 for dens.mod. cycle 2 = 0.300, Contrast = 0.671, Connect. = 0.839 for dens.mod. cycle 3 = 0.300, Contrast = 0.674, Connect. = 0.841 for dens.mod. cycle 4 = 0.300, Contrast = 0.682, Connect. = 0.842 for dens.mod. cycle 5 = 0.300, Contrast = 0.686, Connect. = 0.843 for dens.mod. cycle 6 = 0.300, Contrast = 0.690, Connect. = 0.845 for dens.mod. cycle 7 = 0.300, Contrast = 0.693, Connect. = 0.845 for dens.mod. cycle 8 = 0.300, Contrast = 0.696, Connect. = 0.846 for dens.mod. cycle 9 = 0.300, Contrast = 0.698, Connect. = 0.846 for dens.mod. cycle 10 TimeTaking 67.93