++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:32:10 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 = 0.155, Connect. = 0.662 for dens.mod. cycle 1 = 0.300, Contrast = 0.351, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.555, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.619, Connect. = 0.823 for dens.mod. cycle 4 = 0.300, Contrast = 0.644, Connect. = 0.832 for dens.mod. cycle 5 = 0.300, Contrast = 0.659, Connect. = 0.837 for dens.mod. cycle 6 = 0.300, Contrast = 0.666, Connect. = 0.840 for dens.mod. cycle 7 = 0.300, Contrast = 0.673, Connect. = 0.841 for dens.mod. cycle 8 = 0.300, Contrast = 0.677, 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) 1069 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: 10 24.133 2.178 1.507 0.568 0.778 0.667 CA 1.774 B: 6 23.710 2.445 0.816 0.815 1.000 0.600 CA 1.815 C: 18 33.660 2.222 1.651 0.486 0.824 0.706 CB 1.705 D: 17 28.432 2.206 1.406 0.450 0.875 0.625 CB 1.612 17 residues pruned to eliminate duplicates E: 11 25.567 2.282 1.464 0.475 0.900 0.600 CB 1.640 11 residues pruned to eliminate duplicates F: 8 15.536 2.070 0.826 0.732 0.857 0.571 CA 1.472 8 residues pruned to eliminate duplicates G: 24 24.048 2.138 0.792 0.505 0.913 0.565 CB 1.426 H: 16 17.812 1.891 0.909 0.447 0.867 0.667 CB 1.552 I: 21 30.186 2.166 1.436 0.399 0.950 0.450 CB 1.497 17 residues pruned to eliminate duplicates J: 42 39.762 2.184 1.138 0.543 0.878 0.683 CB 1.452 41 residues pruned to eliminate duplicates K: 47 39.242 2.139 1.141 0.465 0.913 0.652 CB 1.434 47 residues pruned to eliminate duplicates L: 8 16.053 2.077 0.887 0.624 0.857 0.714 CB 1.607 M: 14 12.195 1.918 0.524 0.423 0.769 0.308 CB 1.631 6 residues pruned to eliminate duplicates N: 25 26.951 2.328 0.784 0.359 0.833 0.542 CA 1.850 6 residues pruned to eliminate duplicates O: 15 13.833 1.884 0.789 0.430 0.786 0.429 CB 1.501 15 residues pruned to eliminate duplicates P: 13 7.459 1.753 0.703 0.418 0.583 0.333 CB 1.347 12 residues pruned to eliminate duplicates Q: 10 17.154 1.872 1.044 0.540 0.889 0.778 CB 1.616 10 residues pruned to eliminate duplicates R: 16 23.404 2.028 1.293 0.587 0.800 0.533 CB 1.495 18 residues pruned to eliminate duplicates S: 26 24.454 2.113 0.885 0.566 0.880 0.600 CB 1.309 26 residues pruned to eliminate duplicates T: 47 33.810 2.089 0.747 0.394 0.957 0.500 CB 1.597 44 residues pruned to eliminate duplicates U: 13 18.338 2.014 1.035 0.491 0.917 0.583 CA 1.423 13 residues pruned to eliminate duplicates V: 22 25.323 2.218 0.975 0.518 0.810 0.667 CB 1.530 24 residues pruned to eliminate duplicates W: 32 26.191 1.983 1.039 0.452 0.774 0.581 CB 1.578 32 residues pruned to eliminate duplicates X: 33 35.692 2.327 0.857 0.371 0.969 0.562 CB 1.730 33 residues pruned to eliminate duplicates Y: 12 12.838 1.964 0.675 0.403 0.909 0.455 CA 1.433 12 residues pruned to eliminate duplicates Z: 9 15.445 1.840 1.084 0.534 0.875 0.625 CA 1.574 14 residues pruned to eliminate duplicates Z: 39 28.593 1.981 0.736 0.452 0.974 0.632 CB 1.455 38 residues pruned to eliminate duplicates Z: 21 23.703 2.010 1.191 0.496 0.850 0.800 CB 1.421 Z: 7 14.407 2.056 0.501 0.602 1.000 0.667 CA 1.730 Z: 33 43.417 2.358 0.955 0.437 0.969 0.625 CB 1.835 33 residues pruned to eliminate duplicates Z: 24 19.668 2.246 0.614 0.289 0.870 0.565 CB 1.649 24 residues pruned to eliminate duplicates Z: 9 11.748 1.845 0.981 0.538 0.750 0.625 CA 1.460 5 residues pruned to eliminate duplicates Z: 7 22.065 2.003 1.302 0.608 1.000 0.500 CB 1.764 7 residues pruned to eliminate duplicates Z: 47 33.811 2.134 1.012 0.440 0.870 0.609 CB 1.420 47 residues pruned to eliminate duplicates Z: 32 43.185 2.407 0.970 0.434 0.935 0.677 CA 1.872 47 residues pruned to eliminate duplicates Z: 31 36.653 2.207 1.318 0.505 0.800 0.633 CB 1.626 31 residues pruned to eliminate duplicates Z: 26 28.995 2.298 0.709 0.382 0.920 0.480 CB 1.819 26 residues pruned to eliminate duplicates Z: 11 24.493 2.232 1.603 0.527 0.800 0.800 CA 1.623 10 residues pruned to eliminate duplicates Z: 17 33.766 2.207 1.599 0.488 0.875 0.688 CB 1.702 17 residues pruned to eliminate duplicates Z: 11 20.942 2.050 1.183 0.666 0.800 0.700 CB 1.586 8 residues pruned to eliminate duplicates Z: 12 21.608 2.170 1.470 0.554 0.727 0.727 CB 1.586 12 residues pruned to eliminate duplicates Z: 21 36.180 2.193 1.312 0.511 0.900 0.600 CB 1.753 21 residues pruned to eliminate duplicates Z: 30 41.342 2.275 1.367 0.493 0.828 0.621 CB 1.735 22 residues pruned to eliminate duplicates Z: 45 30.696 2.004 0.709 0.431 1.000 0.523 CB 1.452 Z: 11 16.541 2.106 1.051 0.422 1.000 0.700 CB 1.313 10 residues pruned to eliminate duplicates Z: 26 21.464 2.057 0.853 0.480 0.880 0.560 CB 1.306 26 residues pruned to eliminate duplicates Z: 18 16.614 1.950 0.848 0.407 0.765 0.588 C 1.613 20 residues pruned to eliminate duplicates Z: 32 41.717 2.185 1.388 0.550 0.839 0.677 CB 1.630 32 residues pruned to eliminate duplicates Z: 46 38.419 2.165 1.142 0.445 0.911 0.622 CB 1.435 46 residues pruned to eliminate duplicates Z: 11 7.963 1.826 0.800 0.389 0.700 0.600 CB 1.232 11 residues pruned to eliminate duplicates Z: 45 40.517 2.176 1.044 0.491 0.932 0.614 CB 1.487 45 residues pruned to eliminate duplicates Z: 7 7.946 1.615 0.410 0.855 0.833 0.833 CA 1.262 7 residues pruned to eliminate duplicates Z: 47 34.419 2.063 0.976 0.483 0.891 0.652 CB 1.422 47 residues pruned to eliminate duplicates Z: 6 9.160 1.495 1.000 0.550 1.000 0.600 O 1.304 5 residues pruned to eliminate duplicates Z: 32 26.096 2.079 0.793 0.378 0.968 0.645 CB 1.480 32 residues pruned to eliminate duplicates Z: 7 11.378 2.005 0.716 0.716 0.833 0.333 CA 1.332 7 residues pruned to eliminate duplicates Z: 17 11.688 1.889 0.786 0.385 0.812 0.562 CB 1.204 13 residues pruned to eliminate duplicates Z: 34 35.273 2.190 0.864 0.459 0.939 0.606 CB 1.670 34 residues pruned to eliminate duplicates Z: 11 13.777 1.918 0.969 0.542 0.900 0.600 CB 1.230 11 residues pruned to eliminate duplicates Z: 9 15.843 2.209 1.061 0.360 0.875 0.625 CA 1.634 9 residues pruned to eliminate duplicates Z: 13 16.382 1.869 1.135 0.498 0.833 0.583 CB 1.424 14 residues pruned to eliminate duplicates Z: 39 40.176 2.255 1.121 0.521 0.868 0.711 CB 1.537 39 residues pruned to eliminate duplicates Z: 9 6.042 1.907 0.524 0.371 0.625 0.375 CB 1.350 9 residues pruned to eliminate duplicates Z: 30 26.960 2.097 0.777 0.487 0.862 0.655 CA 1.579 30 residues pruned to eliminate duplicates Z: 33 18.641 1.946 0.523 0.315 0.969 0.500 CB 1.408 33 residues pruned to eliminate duplicates Z: 42 32.423 2.104 0.943 0.533 0.854 0.659 CB 1.405 42 residues pruned to eliminate duplicates Z: 10 11.220 1.823 0.655 0.472 0.889 0.556 CB 1.435 10 residues pruned to eliminate duplicates Z: 27 29.216 2.255 0.761 0.419 0.885 0.577 CA 1.776 27 residues pruned to eliminate duplicates Z: 21 22.407 2.044 1.156 0.392 0.900 0.600 CB 1.416 21 residues pruned to eliminate duplicates Z: 21 10.345 1.717 0.481 0.442 0.800 0.550 CB 1.208 22 residues pruned to eliminate duplicates Z: 10 13.777 1.994 1.227 0.468 0.778 0.667 CB 1.374 10 residues pruned to eliminate duplicates Z: 23 28.544 2.215 0.976 0.550 0.909 0.682 CB 1.456 23 residues pruned to eliminate duplicates Z: 9 11.373 1.821 0.621 0.559 0.875 0.625 CB 1.469 9 residues pruned to eliminate duplicates Z: 37 30.949 2.100 1.028 0.529 0.889 0.667 CB 1.324 37 residues pruned to eliminate duplicates Z: 7 7.474 1.562 0.777 0.456 0.833 0.500 CA 1.380 7 residues pruned to eliminate duplicates Z: 23 24.357 2.037 0.709 0.523 1.000 0.682 CB 1.458 23 residues pruned to eliminate duplicates Z: 7 5.970 1.720 0.732 0.390 0.667 0.500 C 1.379 7 residues pruned to eliminate duplicates Z: 28 27.179 2.157 0.717 0.360 0.963 0.556 CA 1.705 28 residues pruned to eliminate duplicates Z: 37 33.847 2.210 0.839 0.405 0.944 0.639 CB 1.624 28 residues pruned to eliminate duplicates Z: 27 27.391 2.033 1.053 0.556 0.885 0.654 CB 1.378 27 residues pruned to eliminate duplicates Z: 19 11.391 1.821 0.473 0.464 0.889 0.556 CB 1.169 19 residues pruned to eliminate duplicates Z: 45 42.575 2.182 1.214 0.507 0.886 0.659 CB 1.489 45 residues pruned to eliminate duplicates Z: 39 25.191 1.918 0.820 0.469 0.921 0.553 CB 1.311 8 residues pruned to eliminate duplicates Z: 29 34.331 2.271 0.841 0.488 0.929 0.643 CA 1.691 29 residues pruned to eliminate duplicates Z: 14 22.377 1.999 1.236 0.467 1.000 0.692 CB 1.436 14 residues pruned to eliminate duplicates Z: 9 8.720 1.553 0.839 0.748 0.750 0.375 CA 1.153 9 residues pruned to eliminate duplicates Z: 12 21.018 2.051 1.261 0.518 0.818 0.455 CB 1.640 12 residues pruned to eliminate duplicates Z: 13 8.588 1.759 0.406 0.533 0.917 0.833 CB 1.059 13 residues pruned to eliminate duplicates Z: 14 3.137 1.416 0.320 0.288 0.692 0.538 CA 0.854 14 residues pruned to eliminate duplicates Z: 33 24.929 1.977 0.764 0.390 1.000 0.656 CB 1.421 33 residues pruned to eliminate duplicates Z: 6 4.793 1.529 0.182 0.619 1.000 0.800 O 1.060 Z: 9 7.777 1.819 0.612 0.324 0.875 0.500 CB 1.300 9 residues pruned to eliminate duplicates Z: 8 15.193 1.914 1.037 0.602 0.857 0.714 N 1.560 8 residues pruned to eliminate duplicates Z: 7 3.482 1.552 0.746 0.350 0.667 0.333 CB 0.925 7 residues pruned to eliminate duplicates Z: 6 6.302 1.773 0.892 0.461 0.800 0.600 CA 1.093 6 residues pruned to eliminate duplicates Z: 8 12.191 2.242 1.034 0.202 0.857 0.429 CA 1.680 8 residues pruned to eliminate duplicates Z: 22 47.647 2.461 1.630 0.473 0.810 0.714 CB 2.038 14 residues pruned to eliminate duplicates Z: 41 30.149 1.995 0.745 0.419 1.000 0.700 CB 1.490 42 residues pruned to eliminate duplicates Z: 21 11.030 1.741 0.435 0.539 0.900 0.650 CB 1.055 20 residues pruned to eliminate duplicates Z: 21 8.298 1.680 0.308 0.415 0.750 0.550 CB 1.230 21 residues pruned to eliminate duplicates Z: 33 25.875 2.005 0.732 0.433 0.969 0.656 CB 1.457 33 residues pruned to eliminate duplicates Z: 30 22.642 1.927 0.580 0.443 0.966 0.655 CB 1.516 30 residues pruned to eliminate duplicates Z: 48 39.414 2.118 1.137 0.502 0.894 0.617 CB 1.418 48 residues pruned to eliminate duplicates Z: 32 37.472 2.305 0.928 0.460 0.903 0.710 CB 1.747 27 residues pruned to eliminate duplicates Z: 22 28.488 2.189 0.935 0.568 0.952 0.810 CB 1.442 23 residues pruned to eliminate duplicates Z: 7 6.141 1.766 0.122 0.666 1.000 0.667 CB 1.084 Z: 6 14.127 2.136 1.058 0.544 0.800 0.800 C 1.721 6 residues pruned to eliminate duplicates Z: 6 26.374 2.364 1.105 0.847 1.000 0.800 CA 1.759 6 residues pruned to eliminate duplicates Z: 20 18.560 1.926 0.742 0.524 0.895 0.737 CB 1.385 20 residues pruned to eliminate duplicates Z: 8 13.707 1.691 0.771 0.837 0.857 0.571 N 1.510 8 residues pruned to eliminate duplicates Z: 26 20.318 1.984 0.547 0.409 1.000 0.800 CB 1.456 26 residues pruned to eliminate duplicates Z: 20 11.836 1.750 0.493 0.557 0.895 0.737 CB 1.099 20 residues pruned to eliminate duplicates Z: 15 9.522 1.609 0.636 0.318 0.857 0.429 CB 1.380 15 residues pruned to eliminate duplicates Z: 12 16.824 2.073 0.949 0.542 0.909 0.818 CB 1.327 12 residues pruned to eliminate duplicates Z: 8 17.392 1.987 0.965 0.604 0.857 0.857 C 1.779 8 residues pruned to eliminate duplicates Z: 9 5.315 1.666 0.768 0.425 0.875 0.375 CB 0.789 Z: 24 20.664 2.123 0.617 0.567 0.870 0.696 CB 1.353 24 residues pruned to eliminate duplicates Z: 7 4.378 1.370 0.379 0.534 0.833 0.667 CB 1.098 7 residues pruned to eliminate duplicates Z: 16 27.701 2.286 1.077 0.600 0.800 0.667 CB 1.712 16 residues pruned to eliminate duplicates Z: 18 33.473 2.126 1.199 0.595 0.941 0.647 CA 1.686 18 residues pruned to eliminate duplicates Z: 7 20.780 1.997 1.339 0.739 1.000 0.833 CA 1.466 7 residues pruned to eliminate duplicates Z: 29 39.630 2.343 0.824 0.501 1.000 0.643 CB 1.752 29 residues pruned to eliminate duplicates Z: 33 22.773 1.980 0.651 0.388 0.969 0.656 CB 1.431 33 residues pruned to eliminate duplicates Z: 6 8.674 1.747 0.749 0.637 0.800 0.800 CB 1.395 6 residues pruned to eliminate duplicates Z: 7 3.538 1.521 0.242 0.473 1.000 0.500 CB 0.786 Z: 43 33.779 2.171 1.119 0.467 0.857 0.595 CB 1.368 43 residues pruned to eliminate duplicates Z: 32 25.489 2.009 0.688 0.443 1.000 0.677 CB 1.432 32 residues pruned to eliminate duplicates Z: 24 27.096 2.098 0.823 0.459 1.000 0.739 CB 1.541 24 residues pruned to eliminate duplicates Z: 16 25.352 2.020 1.198 0.576 0.867 0.733 CB 1.581 16 residues pruned to eliminate duplicates Z: 8 9.742 1.592 0.415 0.797 1.000 0.571 O 1.261 8 residues pruned to eliminate duplicates Z: 7 3.715 1.716 0.141 0.342 0.667 0.500 C 1.380 Z: 33 26.202 2.152 0.702 0.382 0.875 0.438 CB 1.639 33 residues pruned to eliminate duplicates Z: 34 36.621 2.244 0.937 0.433 0.939 0.636 CB 1.673 38 residues pruned to eliminate duplicates Z: 22 41.278 2.370 1.240 0.498 0.857 0.667 CB 1.983 22 residues pruned to eliminate duplicates Z: 6 3.565 1.606 0.258 0.296 0.800 0.400 CA 1.239 Z: 12 10.740 1.862 0.426 0.421 1.000 0.727 CB 1.323 12 residues pruned to eliminate duplicates Z: 8 9.392 2.147 0.694 0.402 0.714 0.429 CA 1.514 8 residues pruned to eliminate duplicates Z: 9 5.142 1.694 0.190 0.382 0.875 0.375 C 1.168 Z: 14 10.423 1.831 0.679 0.258 0.923 0.462 CB 1.344 14 residues pruned to eliminate duplicates Z: 8 12.194 1.786 1.210 0.432 0.857 0.714 CB 1.461 8 residues pruned to eliminate duplicates Z: 45 36.345 2.134 1.019 0.450 0.909 0.591 CB 1.473 45 residues pruned to eliminate duplicates Z: 25 35.138 2.267 1.287 0.424 0.833 0.583 CB 1.796 25 residues pruned to eliminate duplicates Z: 6 5.445 1.627 0.527 0.484 0.800 0.800 CA 1.245 Z: 13 20.853 2.294 0.837 0.286 1.000 0.500 CA 1.816 13 residues pruned to eliminate duplicates Z: 10 8.731 1.748 0.932 0.528 0.778 0.556 CB 1.078 10 residues pruned to eliminate duplicates Z: 15 15.888 1.971 1.052 0.412 0.786 0.571 CB 1.465 15 residues pruned to eliminate duplicates Z: 21 24.255 2.157 1.200 0.392 0.850 0.550 CB 1.508 21 residues pruned to eliminate duplicates Z: 7 21.181 2.094 1.089 0.806 1.000 0.833 CB 1.514 7 residues pruned to eliminate duplicates 7 1.964 1.550 0.231 0.403 0.833 0.500 N 0.558 ? Z: 19 12.328 1.634 0.776 0.495 0.833 0.667 CB 1.207 19 residues pruned to eliminate duplicates Z: 19 13.959 1.837 0.522 0.555 0.944 0.556 CB 1.182 19 residues pruned to eliminate duplicates Z: 32 40.734 2.313 1.043 0.408 0.968 0.774 CB 1.763 32 residues pruned to eliminate duplicates Z: 11 6.081 1.454 0.554 0.509 0.800 0.700 CB 1.054 10 residues pruned to eliminate duplicates Z: 24 24.184 2.067 0.714 0.493 0.957 0.739 CB 1.498 24 residues pruned to eliminate duplicates Z: 34 31.582 2.178 0.823 0.428 0.909 0.667 CA 1.642 34 residues pruned to eliminate duplicates Z: 25 30.487 2.119 0.963 0.567 0.958 0.708 CB 1.464 25 residues pruned to eliminate duplicates Z: 24 25.688 2.163 0.940 0.522 0.913 0.652 CB 1.368 24 residues pruned to eliminate duplicates Z: 8 3.635 1.585 0.336 0.426 0.714 0.571 CB 0.981 8 residues pruned to eliminate duplicates Z: 16 16.670 1.952 0.984 0.491 0.867 0.667 CB 1.294 16 residues pruned to eliminate duplicates Z: 9 20.486 2.132 0.622 0.693 1.000 0.875 CA 1.755 9 residues pruned to eliminate duplicates Z: 10 10.565 1.799 0.627 0.459 0.889 0.667 C 1.411 10 residues pruned to eliminate duplicates 166 residues left after pruning, divided into chains as follows: A: 13 B: 53 C: 30 D: 16 E: 21 F: 6 G: 27 CC for partial structure against native data = 37.16 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.480, Connect. = 0.790 for dens.mod. cycle 1 = 0.300, Contrast = 0.550, Connect. = 0.812 for dens.mod. cycle 2 = 0.300, Contrast = 0.649, Connect. = 0.835 for dens.mod. cycle 3 = 0.300, Contrast = 0.656, Connect. = 0.838 for dens.mod. cycle 4 = 0.300, Contrast = 0.666, Connect. = 0.839 for dens.mod. cycle 5 = 0.300, Contrast = 0.670, Connect. = 0.841 for dens.mod. cycle 6 = 0.300, Contrast = 0.675, Connect. = 0.842 for dens.mod. cycle 7 = 0.300, Contrast = 0.678, Connect. = 0.843 for dens.mod. cycle 8 = 0.300, Contrast = 0.681, Connect. = 0.844 for dens.mod. cycle 9 = 0.300, Contrast = 0.682, Connect. = 0.844 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1141 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: 11 16.570 2.183 1.141 0.509 0.700 0.500 CA 1.588 B: 7 12.023 2.127 0.812 0.796 0.667 0.500 CA 1.474 C: 7 30.972 2.526 1.672 0.614 0.833 0.667 N 2.019 10 residues pruned to eliminate duplicates D: 11 17.428 1.841 0.715 0.760 0.900 0.500 C 1.539 7 residues pruned to eliminate duplicates E: 10 30.267 2.488 1.497 0.425 0.889 0.667 CA 1.976 F: 10 24.890 2.112 1.166 0.668 0.889 0.667 CB 1.746 G: 10 10.649 1.884 1.239 0.417 0.667 0.556 CB 1.376 H: 51 33.183 2.082 0.669 0.387 0.940 0.520 CB 1.620 10 residues pruned to eliminate duplicates I: 29 37.601 2.392 1.240 0.415 0.786 0.571 CB 1.843 10 residues pruned to eliminate duplicates J: 9 15.305 1.935 1.107 0.618 0.750 0.750 CB 1.583 9 residues pruned to eliminate duplicates K: 32 40.844 2.384 0.836 0.438 0.968 0.548 CA 1.847 11 residues pruned to eliminate duplicates L: 15 24.319 2.204 1.240 0.481 0.714 0.643 N 1.878 18 residues pruned to eliminate duplicates M: 31 38.091 2.287 1.161 0.471 0.800 0.567 CB 1.812 21 residues pruned to eliminate duplicates N: 25 24.279 2.187 0.766 0.499 0.833 0.625 CB 1.541 25 residues pruned to eliminate duplicates O: 11 15.391 2.063 0.769 0.514 0.800 0.700 CA 1.643 11 residues pruned to eliminate duplicates P: 25 25.288 2.163 0.691 0.542 0.917 0.625 CB 1.477 25 residues pruned to eliminate duplicates Q: 33 32.621 2.361 0.708 0.404 0.875 0.688 CA 1.807 33 residues pruned to eliminate duplicates R: 44 27.250 2.088 0.838 0.428 0.814 0.535 CB 1.434 27 residues pruned to eliminate duplicates S: 16 32.028 2.365 1.031 0.533 0.867 0.600 CB 1.924 16 residues pruned to eliminate duplicates T: 35 35.022 2.231 0.862 0.505 0.853 0.647 CB 1.688 35 residues pruned to eliminate duplicates U: 20 23.303 2.092 0.909 0.493 0.895 0.737 CB 1.506 V: 14 15.778 2.130 0.874 0.459 0.846 0.615 CB 1.351 8 residues pruned to eliminate duplicates W: 29 24.353 2.046 0.907 0.438 0.821 0.571 CB 1.531 29 residues pruned to eliminate duplicates X: 45 31.117 2.095 0.587 0.416 0.977 0.545 CB 1.576 45 residues pruned to eliminate duplicates Y: 9 17.598 1.935 1.450 0.580 0.750 0.750 CA 1.620 9 residues pruned to eliminate duplicates Z: 16 21.598 2.406 0.698 0.357 0.867 0.600 CB 1.837 16 residues pruned to eliminate duplicates Z: 38 29.603 2.100 0.622 0.452 0.946 0.649 CB 1.587 38 residues pruned to eliminate duplicates Z: 26 23.248 2.156 0.774 0.482 0.840 0.600 CB 1.473 26 residues pruned to eliminate duplicates Z: 25 27.791 2.199 0.755 0.542 0.917 0.583 CB 1.539 25 residues pruned to eliminate duplicates Z: 25 25.566 2.156 0.737 0.543 0.917 0.542 CB 1.457 25 residues pruned to eliminate duplicates Z: 46 34.340 2.157 0.930 0.491 0.867 0.556 CB 1.431 30 residues pruned to eliminate duplicates Z: 47 37.487 2.157 0.959 0.502 0.891 0.609 CB 1.465 47 residues pruned to eliminate duplicates Z: 31 34.849 2.181 1.030 0.475 0.867 0.600 CB 1.700 31 residues pruned to eliminate duplicates Z: 6 18.001 2.274 0.677 0.798 0.800 0.600 N 2.033 6 residues pruned to eliminate duplicates Z: 18 22.709 2.153 1.206 0.359 0.824 0.529 CB 1.638 18 residues pruned to eliminate duplicates Z: 17 30.431 2.271 1.214 0.512 0.812 0.688 CB 1.840 7 residues pruned to eliminate duplicates Z: 33 41.354 2.362 0.910 0.444 0.938 0.750 CA 1.832 33 residues pruned to eliminate duplicates Z: 57 43.091 2.171 1.010 0.473 0.893 0.554 CB 1.519 72 residues pruned to eliminate duplicates Z: 9 5.011 1.588 0.445 0.365 0.750 0.500 C 1.189 9 residues pruned to eliminate duplicates Z: 44 34.333 2.095 0.654 0.455 0.977 0.651 CB 1.619 44 residues pruned to eliminate duplicates Z: 46 41.175 2.207 1.092 0.466 0.911 0.600 CB 1.511 46 residues pruned to eliminate duplicates Z: 28 25.137 2.030 0.566 0.417 0.963 0.630 CA 1.724 28 residues pruned to eliminate duplicates Z: 45 35.921 2.139 0.626 0.455 1.000 0.636 CB 1.631 51 residues pruned to eliminate duplicates Z: 50 34.473 2.117 0.626 0.447 0.918 0.653 CB 1.646 44 residues pruned to eliminate duplicates Z: 55 30.741 2.065 0.499 0.396 0.926 0.611 CB 1.630 55 residues pruned to eliminate duplicates Z: 28 24.771 2.130 0.846 0.471 0.815 0.556 CB 1.534 28 residues pruned to eliminate duplicates Z: 12 20.628 2.001 0.711 0.613 1.000 0.455 CB 1.631 12 residues pruned to eliminate duplicates Z: 54 40.061 2.127 0.739 0.457 0.943 0.679 CB 1.648 51 residues pruned to eliminate duplicates Z: 15 27.346 2.178 1.300 0.477 0.786 0.571 CA 1.901 14 residues pruned to eliminate duplicates Z: 23 16.946 2.021 0.760 0.412 0.818 0.636 CB 1.363 23 residues pruned to eliminate duplicates Z: 46 31.689 2.089 0.512 0.446 1.000 0.578 CB 1.580 46 residues pruned to eliminate duplicates Z: 7 11.411 1.678 0.643 0.806 1.000 0.667 CA 1.293 7 residues pruned to eliminate duplicates Z: 10 13.267 2.129 0.864 0.358 0.778 0.556 CB 1.670 9 residues pruned to eliminate duplicates Z: 17 7.464 1.595 0.212 0.468 0.812 0.625 CB 1.227 17 residues pruned to eliminate duplicates Z: 43 39.131 2.259 1.033 0.494 0.857 0.619 CB 1.544 43 residues pruned to eliminate duplicates Z: 23 30.265 2.300 0.799 0.586 0.909 0.682 CB 1.580 23 residues pruned to eliminate duplicates Z: 46 38.222 2.190 0.903 0.503 0.911 0.622 CB 1.497 46 residues pruned to eliminate duplicates Z: 32 36.873 2.347 0.737 0.421 0.968 0.581 CA 1.822 32 residues pruned to eliminate duplicates Z: 19 23.599 2.158 0.671 0.447 0.944 0.611 CB 1.725 19 residues pruned to eliminate duplicates Z: 34 35.579 2.310 0.822 0.404 0.939 0.576 CB 1.733 34 residues pruned to eliminate duplicates Z: 10 6.931 1.716 0.495 0.374 0.889 0.556 C 1.160 Z: 12 25.300 2.078 1.691 0.519 0.818 0.636 CB 1.637 12 residues pruned to eliminate duplicates Z: 10 14.631 2.152 1.004 0.527 0.778 0.778 CB 1.415 10 residues pruned to eliminate duplicates Z: 44 30.842 2.084 0.524 0.434 1.000 0.651 CB 1.586 44 residues pruned to eliminate duplicates Z: 14 12.662 1.949 0.929 0.420 0.846 0.692 CB 1.200 14 residues pruned to eliminate duplicates Z: 7 12.111 2.056 0.540 0.655 1.000 0.833 CB 1.352 7 residues pruned to eliminate duplicates Z: 45 35.679 2.113 0.722 0.450 0.955 0.659 CB 1.631 45 residues pruned to eliminate duplicates Z: 6 5.998 1.681 0.127 0.770 0.800 0.600 C 1.393 6 residues pruned to eliminate duplicates Z: 43 28.716 2.085 0.510 0.393 0.952 0.619 CB 1.654 43 residues pruned to eliminate duplicates Z: 6 8.195 1.951 0.454 0.534 0.800 0.600 CA 1.562 Z: 6 5.088 1.627 1.035 0.505 0.800 0.400 CB 0.854 6 residues pruned to eliminate duplicates Z: 29 38.190 2.364 0.793 0.506 0.964 0.679 CA 1.756 29 residues pruned to eliminate duplicates Z: 46 32.244 2.101 0.520 0.429 1.000 0.600 CB 1.620 46 residues pruned to eliminate duplicates Z: 35 25.838 2.135 0.692 0.505 0.853 0.647 CB 1.432 35 residues pruned to eliminate duplicates Z: 6 2.168 1.606 0.497 0.361 0.400 0.400 CA 1.171 6 residues pruned to eliminate duplicates Z: 15 11.385 1.882 0.428 0.446 0.857 0.500 CA 1.395 15 residues pruned to eliminate duplicates Z: 18 36.044 2.300 1.211 0.544 0.882 0.647 CA 1.866 26 residues pruned to eliminate duplicates Z: 8 14.851 1.959 0.997 0.574 0.857 0.714 N 1.558 8 residues pruned to eliminate duplicates Z: 9 13.415 1.985 1.123 0.499 0.750 0.625 C 1.502 9 residues pruned to eliminate duplicates Z: 32 24.037 2.074 0.585 0.386 0.968 0.548 CB 1.530 32 residues pruned to eliminate duplicates Z: 13 25.876 2.128 1.380 0.578 0.833 0.667 CA 1.642 13 residues pruned to eliminate duplicates Z: 30 42.618 2.314 1.125 0.555 0.897 0.759 CB 1.702 28 residues pruned to eliminate duplicates Z: 25 24.018 2.136 0.737 0.513 0.833 0.667 CB 1.566 25 residues pruned to eliminate duplicates Z: 7 11.755 1.648 0.928 0.815 1.000 0.500 CA 1.149 7 residues pruned to eliminate duplicates Z: 11 13.542 2.136 0.472 0.442 0.900 0.600 CB 1.606 11 residues pruned to eliminate duplicates Z: 13 16.089 2.121 0.338 0.466 1.000 0.917 CA 1.693 13 residues pruned to eliminate duplicates Z: 25 31.425 2.254 0.816 0.599 0.917 0.667 CB 1.556 25 residues pruned to eliminate duplicates Z: 7 11.350 1.944 0.856 0.692 0.833 0.667 CA 1.292 7 residues pruned to eliminate duplicates Z: 21 29.028 2.054 0.932 0.611 0.850 0.700 C 1.733 21 residues pruned to eliminate duplicates Z: 30 44.542 2.355 1.261 0.510 0.862 0.690 CB 1.783 30 residues pruned to eliminate duplicates Z: 10 24.761 2.421 1.058 0.453 0.889 0.667 C 1.956 10 residues pruned to eliminate duplicates Z: 26 28.812 2.146 0.823 0.546 0.920 0.640 CB 1.530 26 residues pruned to eliminate duplicates Z: 21 10.857 1.646 0.595 0.519 0.900 0.650 CB 1.008 21 residues pruned to eliminate duplicates Z: 6 8.211 1.953 0.698 0.554 1.000 0.400 CB 1.051 6 residues pruned to eliminate duplicates Z: 10 15.666 1.869 0.984 0.539 0.889 0.556 CB 1.524 10 residues pruned to eliminate duplicates Z: 47 32.966 2.120 0.886 0.462 0.848 0.652 CB 1.490 47 residues pruned to eliminate duplicates Z: 7 19.547 2.066 0.911 0.802 1.000 0.833 CA 1.553 7 residues pruned to eliminate duplicates Z: 26 12.514 1.648 0.690 0.498 0.800 0.600 CB 1.126 26 residues pruned to eliminate duplicates Z: 7 30.612 2.226 1.470 0.820 1.000 1.000 CA 1.722 7 residues pruned to eliminate duplicates Z: 46 33.744 2.090 0.577 0.452 1.000 0.644 CB 1.603 46 residues pruned to eliminate duplicates Z: 12 5.959 1.733 0.437 0.467 0.818 0.545 CB 0.912 12 residues pruned to eliminate duplicates Z: 46 38.989 2.188 0.991 0.522 0.889 0.689 CB 1.468 46 residues pruned to eliminate duplicates Z: 46 33.712 2.101 0.522 0.464 1.000 0.711 CB 1.629 46 residues pruned to eliminate duplicates Z: 34 31.576 2.217 0.704 0.401 0.970 0.515 CB 1.666 34 residues pruned to eliminate duplicates Z: 46 34.121 2.081 0.575 0.469 0.978 0.644 CB 1.638 46 residues pruned to eliminate duplicates Z: 30 36.632 2.305 0.748 0.499 1.000 0.655 CB 1.690 30 residues pruned to eliminate duplicates Z: 12 15.843 1.873 0.931 0.569 0.818 0.727 CA 1.510 12 residues pruned to eliminate duplicates Z: 11 25.250 2.171 1.571 0.549 0.800 0.600 CA 1.704 11 residues pruned to eliminate duplicates Z: 11 7.988 1.735 0.638 0.382 0.800 0.600 CB 1.260 11 residues pruned to eliminate duplicates Z: 10 22.552 2.102 0.897 0.660 0.889 0.889 CB 1.829 10 residues pruned to eliminate duplicates Z: 42 31.174 2.071 0.513 0.473 0.976 0.707 CB 1.637 42 residues pruned to eliminate duplicates Z: 33 22.301 2.124 0.640 0.433 0.844 0.656 CB 1.437 33 residues pruned to eliminate duplicates Z: 33 43.755 2.369 0.942 0.478 0.969 0.594 CA 1.775 33 residues pruned to eliminate duplicates Z: 21 17.891 1.898 0.757 0.499 0.850 0.650 CB 1.412 21 residues pruned to eliminate duplicates Z: 12 4.424 1.487 0.493 0.343 0.818 0.636 CB 0.871 9 residues pruned to eliminate duplicates Z: 6 3.725 1.466 0.071 0.576 0.800 0.800 N 1.234 6 residues pruned to eliminate duplicates Z: 9 4.612 1.637 0.308 0.508 0.750 0.375 CB 1.007 Z: 41 27.478 2.072 0.503 0.444 0.950 0.675 CB 1.556 41 residues pruned to eliminate duplicates Z: 8 17.620 1.984 1.047 0.706 0.857 0.857 CB 1.586 8 residues pruned to eliminate duplicates Z: 33 37.699 2.356 0.803 0.428 0.938 0.656 CB 1.804 33 residues pruned to eliminate duplicates Z: 10 15.518 2.025 1.016 0.491 0.778 0.667 CB 1.644 9 residues pruned to eliminate duplicates Z: 41 28.592 2.033 0.569 0.434 0.950 0.575 CB 1.599 41 residues pruned to eliminate duplicates Z: 27 20.088 2.085 0.677 0.485 0.808 0.423 CB 1.417 27 residues pruned to eliminate duplicates Z: 15 18.670 1.943 0.602 0.589 0.929 0.714 CB 1.585 15 residues pruned to eliminate duplicates Z: 24 24.382 2.208 0.705 0.525 0.826 0.652 CB 1.596 24 residues pruned to eliminate duplicates Z: 7 19.476 1.988 0.980 0.835 1.000 0.667 C 1.513 7 residues pruned to eliminate duplicates Z: 33 31.868 2.269 0.664 0.389 0.969 0.594 CA 1.732 33 residues pruned to eliminate duplicates Z: 34 33.791 2.279 0.763 0.420 0.909 0.606 CA 1.751 34 residues pruned to eliminate duplicates Z: 27 20.093 1.951 0.762 0.479 0.885 0.731 CB 1.324 26 residues pruned to eliminate duplicates Z: 32 36.534 2.393 0.642 0.440 0.968 0.645 CA 1.836 36 residues pruned to eliminate duplicates Z: 7 9.762 1.641 0.600 0.770 1.000 0.500 CA 1.195 7 residues pruned to eliminate duplicates Z: 21 30.325 2.128 1.005 0.510 0.900 0.700 CB 1.748 21 residues pruned to eliminate duplicates Z: 15 26.858 2.347 0.874 0.547 0.786 0.643 CB 1.983 15 residues pruned to eliminate duplicates Z: 6 8.201 1.619 0.353 0.822 1.000 1.000 CB 1.266 6 residues pruned to eliminate duplicates Z: 15 28.684 2.376 1.084 0.506 0.786 0.571 CB 1.960 15 residues pruned to eliminate duplicates Z: 6 3.283 1.465 0.156 0.424 0.800 0.600 CB 1.173 Z: 12 4.353 1.560 0.088 0.391 0.727 0.636 CB 1.193 8 residues pruned to eliminate duplicates Z: 7 3.114 1.727 0.268 0.399 0.500 0.333 CB 1.292 Z: 44 32.970 2.113 0.523 0.444 1.000 0.651 CB 1.654 45 residues pruned to eliminate duplicates Z: 34 25.545 2.026 0.602 0.421 0.970 0.667 CB 1.533 34 residues pruned to eliminate duplicates Z: 17 14.179 1.915 0.679 0.590 0.812 0.625 CB 1.245 17 residues pruned to eliminate duplicates Z: 8 3.962 1.524 0.549 0.489 0.857 0.714 CB 0.748 Z: 6 11.094 1.656 0.804 0.789 1.000 1.000 C 1.288 6 residues pruned to eliminate duplicates Z: 42 37.786 2.269 1.017 0.500 0.854 0.634 CB 1.511 42 residues pruned to eliminate duplicates Z: 15 14.865 2.067 0.942 0.342 0.714 0.571 CB 1.645 15 residues pruned to eliminate duplicates Z: 6 8.444 1.967 0.304 0.628 0.800 0.600 CA 1.632 6 residues pruned to eliminate duplicates Z: 37 32.782 2.131 0.499 0.509 1.000 0.722 CB 1.695 37 residues pruned to eliminate duplicates Z: 7 4.931 1.772 0.744 0.241 0.667 0.500 CB 1.319 7 residues pruned to eliminate duplicates Z: 14 8.965 1.831 0.459 0.515 0.769 0.692 CB 1.192 14 residues pruned to eliminate duplicates Z: 29 18.239 1.843 0.898 0.477 0.821 0.536 CB 1.228 29 residues pruned to eliminate duplicates Z: 22 9.936 1.637 0.533 0.468 0.857 0.667 CB 1.041 22 residues pruned to eliminate duplicates Z: 9 3.781 1.778 0.403 0.224 0.625 0.500 CB 1.184 9 residues pruned to eliminate duplicates Z: 30 43.014 2.350 1.204 0.470 0.828 0.655 CB 1.922 30 residues pruned to eliminate duplicates Z: 7 5.173 1.852 0.154 0.333 0.833 0.333 CA 1.424 7 residues pruned to eliminate duplicates Z: 27 10.735 1.588 0.455 0.474 0.885 0.731 CB 1.058 27 residues pruned to eliminate duplicates Z: 6 3.732 1.846 -0.189 0.484 0.800 0.400 O 1.417 Z: 24 17.330 1.837 0.497 0.480 0.913 0.522 CB 1.468 24 residues pruned to eliminate duplicates Z: 6 4.551 1.403 0.385 0.631 0.800 0.600 CA 1.157 Z: 8 6.344 1.442 0.587 0.569 0.857 0.714 CB 1.143 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 28.167 2.363 1.389 0.608 0.778 0.444 CA 1.930 10 residues pruned to eliminate duplicates Z: 9 17.868 2.242 1.322 0.475 0.750 0.500 N 1.659 9 residues pruned to eliminate duplicates Z: 17 38.452 2.362 1.296 0.538 0.875 0.625 CA 1.951 17 residues pruned to eliminate duplicates Z: 15 45.123 2.416 1.627 0.571 0.929 0.786 CA 1.910 15 residues pruned to eliminate duplicates Z: 22 30.534 2.177 1.181 0.478 0.857 0.476 CB 1.674 22 residues pruned to eliminate duplicates Z: 16 28.668 2.170 1.158 0.531 0.800 0.667 N 1.917 11 residues pruned to eliminate duplicates Z: 6 4.422 1.889 0.907 0.269 0.600 0.600 CB 1.190 6 residues pruned to eliminate duplicates Z: 16 22.945 2.166 1.184 0.365 0.800 0.600 CB 1.810 12 residues pruned to eliminate duplicates 6 1.754 1.602 0.796 0.267 0.600 0.400 CB 0.593 ? Z: 6 4.913 1.590 0.264 0.337 1.000 0.400 N 1.306 6 residues pruned to eliminate duplicates Z: 45 34.675 2.143 0.565 0.439 1.000 0.659 CB 1.660 44 residues pruned to eliminate duplicates Z: 6 3.661 1.491 0.520 0.388 0.800 0.400 C 1.018 6 residues pruned to eliminate duplicates Z: 43 30.356 2.108 0.513 0.418 1.000 0.643 CB 1.600 43 residues pruned to eliminate duplicates Z: 45 31.033 2.147 0.516 0.419 0.955 0.477 CB 1.638 45 residues pruned to eliminate duplicates Z: 30 18.730 1.995 0.492 0.356 0.897 0.448 CB 1.522 30 residues pruned to eliminate duplicates Z: 47 31.977 2.107 0.699 0.418 0.891 0.696 CB 1.610 47 residues pruned to eliminate duplicates Z: 44 31.013 2.110 0.574 0.415 0.953 0.651 CB 1.632 44 residues pruned to eliminate duplicates Z: 46 31.280 2.107 0.494 0.413 1.000 0.622 CB 1.623 46 residues pruned to eliminate duplicates Z: 34 25.854 2.091 0.483 0.418 0.970 0.636 CB 1.630 34 residues pruned to eliminate duplicates Z: 40 30.222 2.082 0.516 0.436 1.000 0.667 CB 1.639 40 residues pruned to eliminate duplicates Z: 44 31.046 2.107 0.504 0.421 1.000 0.628 CB 1.621 44 residues pruned to eliminate duplicates Z: 43 30.749 2.102 0.540 0.402 1.000 0.643 CB 1.624 43 residues pruned to eliminate duplicates Z: 46 28.519 2.068 0.510 0.394 0.978 0.556 CB 1.556 46 residues pruned to eliminate duplicates Z: 44 30.676 2.113 0.568 0.419 0.977 0.605 CB 1.573 44 residues pruned to eliminate duplicates Z: 43 28.488 2.116 0.542 0.372 0.976 0.667 CB 1.583 43 residues pruned to eliminate duplicates Z: 46 30.960 2.106 0.533 0.401 0.978 0.489 CB 1.623 46 residues pruned to eliminate duplicates Z: 46 34.058 2.101 0.561 0.452 1.000 0.622 CB 1.627 46 residues pruned to eliminate duplicates Z: 45 33.681 2.126 0.581 0.431 1.000 0.636 CB 1.622 45 residues pruned to eliminate duplicates Z: 46 35.396 2.105 0.660 0.441 1.000 0.667 CB 1.605 46 residues pruned to eliminate duplicates Z: 43 29.014 2.099 0.549 0.398 0.976 0.667 CB 1.570 43 residues pruned to eliminate duplicates Z: 30 17.386 1.929 0.468 0.277 0.897 0.621 CA 1.638 30 residues pruned to eliminate duplicates Z: 46 34.353 2.108 0.658 0.436 0.978 0.600 CB 1.601 46 residues pruned to eliminate duplicates Z: 44 30.883 2.109 0.621 0.393 0.953 0.581 CB 1.619 44 residues pruned to eliminate duplicates Z: 13 16.729 1.948 0.620 0.591 0.917 0.583 CB 1.529 13 residues pruned to eliminate duplicates Z: 50 31.117 2.047 0.604 0.442 0.939 0.531 CB 1.531 50 residues pruned to eliminate duplicates Z: 46 32.393 2.100 0.572 0.419 1.000 0.622 CB 1.591 46 residues pruned to eliminate duplicates Z: 46 24.908 2.048 0.455 0.390 0.956 0.489 CB 1.465 46 residues pruned to eliminate duplicates Z: 11 17.428 2.037 0.436 0.590 1.000 0.500 CB 1.729 11 residues pruned to eliminate duplicates Z: 14 14.502 1.985 0.404 0.509 0.923 0.538 CB 1.550 14 residues pruned to eliminate duplicates Z: 43 34.121 2.134 0.587 0.439 1.000 0.595 CB 1.656 43 residues pruned to eliminate duplicates Z: 12 14.900 2.024 0.478 0.550 0.818 0.727 C 1.749 12 residues pruned to eliminate duplicates Z: 46 34.235 2.101 0.593 0.442 1.000 0.644 CB 1.618 46 residues pruned to eliminate duplicates Z: 44 35.361 2.160 0.647 0.430 0.977 0.605 CB 1.669 44 residues pruned to eliminate duplicates Z: 45 37.873 2.125 0.728 0.451 1.000 0.614 CB 1.634 45 residues pruned to eliminate duplicates Z: 19 24.367 2.039 0.874 0.543 0.833 0.722 CB 1.729 19 residues pruned to eliminate duplicates Z: 16 17.085 2.087 0.581 0.419 0.800 0.600 C 1.819 16 residues pruned to eliminate duplicates Z: 18 30.041 2.163 0.782 0.593 0.941 0.706 CB 1.838 9 residues pruned to eliminate duplicates Z: 6 5.674 1.311 1.050 0.461 1.000 0.600 C 0.982 6 residues pruned to eliminate duplicates Z: 9 5.590 1.831 0.350 0.268 0.750 0.375 CB 1.388 9 residues pruned to eliminate duplicates Z: 10 21.829 2.174 0.701 0.639 1.000 0.778 CA 1.728 10 residues pruned to eliminate duplicates Z: 9 18.316 2.106 1.229 0.444 1.000 0.625 CB 1.461 9 residues pruned to eliminate duplicates Z: 17 17.287 1.943 0.837 0.455 0.812 0.625 CA 1.561 17 residues pruned to eliminate duplicates Z: 7 29.455 2.303 1.247 0.736 1.000 0.833 CA 1.881 7 residues pruned to eliminate duplicates Z: 16 22.472 2.028 1.019 0.533 0.800 0.667 C 1.714 16 residues pruned to eliminate duplicates Z: 25 30.286 2.248 0.846 0.580 0.875 0.667 CB 1.576 25 residues pruned to eliminate duplicates Z: 35 30.088 2.171 0.799 0.536 0.882 0.647 CB 1.446 35 residues pruned to eliminate duplicates Z: 27 26.211 2.164 0.743 0.512 0.885 0.615 CB 1.522 27 residues pruned to eliminate duplicates Z: 30 24.760 2.079 0.823 0.432 0.828 0.586 CB 1.573 30 residues pruned to eliminate duplicates Z: 25 26.958 2.210 0.838 0.543 0.875 0.625 CB 1.485 25 residues pruned to eliminate duplicates Z: 25 26.050 2.174 0.913 0.492 0.833 0.542 CB 1.546 25 residues pruned to eliminate duplicates Z: 25 26.484 2.179 0.855 0.497 0.833 0.625 CB 1.609 25 residues pruned to eliminate duplicates Z: 25 26.802 2.223 0.933 0.512 0.833 0.625 CB 1.510 25 residues pruned to eliminate duplicates Z: 25 23.188 2.153 0.684 0.494 0.833 0.667 CB 1.577 25 residues pruned to eliminate duplicates Z: 23 27.745 2.249 0.900 0.522 0.864 0.682 CB 1.568 23 residues pruned to eliminate duplicates Z: 20 32.857 2.342 1.084 0.409 0.842 0.316 C 2.018 20 residues pruned to eliminate duplicates Z: 41 43.084 2.303 1.092 0.514 0.875 0.675 CB 1.593 41 residues pruned to eliminate duplicates Z: 41 41.938 2.315 1.050 0.489 0.875 0.675 CB 1.615 41 residues pruned to eliminate duplicates Z: 51 34.884 2.148 0.994 0.424 0.880 0.560 CB 1.415 51 residues pruned to eliminate duplicates Z: 30 43.953 2.381 1.230 0.493 0.862 0.655 CB 1.796 30 residues pruned to eliminate duplicates Z: 47 33.844 2.133 0.888 0.452 0.870 0.609 CB 1.497 47 residues pruned to eliminate duplicates Z: 48 32.229 2.134 0.805 0.466 0.894 0.681 CB 1.413 48 residues pruned to eliminate duplicates Z: 42 39.366 2.294 0.931 0.490 0.878 0.634 CB 1.596 42 residues pruned to eliminate duplicates Z: 67 44.122 2.188 0.893 0.470 0.864 0.591 CB 1.566 67 residues pruned to eliminate duplicates Z: 31 28.918 2.218 1.042 0.447 0.800 0.533 CB 1.539 31 residues pruned to eliminate duplicates Z: 21 30.707 2.160 1.322 0.466 0.950 0.600 CB 1.492 21 residues pruned to eliminate duplicates Z: 47 42.585 2.184 1.105 0.495 0.913 0.630 CB 1.504 43 residues pruned to eliminate duplicates Z: 6 7.135 1.623 0.753 0.361 1.000 0.400 C 1.302 6 residues pruned to eliminate duplicates Z: 27 35.230 2.219 1.103 0.505 0.885 0.615 CB 1.665 27 residues pruned to eliminate duplicates Z: 52 33.486 2.145 0.950 0.436 0.843 0.549 CB 1.420 52 residues pruned to eliminate duplicates Z: 42 30.990 2.163 0.796 0.482 0.854 0.537 CB 1.487 42 residues pruned to eliminate duplicates Z: 31 42.562 2.362 1.242 0.492 0.833 0.667 CB 1.775 31 residues pruned to eliminate duplicates 9 1.508 1.527 -0.053 0.088 0.750 0.250 CB 0.836 ? Z: 35 30.655 2.230 0.788 0.520 0.824 0.647 CB 1.570 35 residues pruned to eliminate duplicates Z: 24 28.428 2.245 0.887 0.535 0.826 0.739 CB 1.637 24 residues pruned to eliminate duplicates Z: 44 37.630 2.188 0.907 0.518 0.884 0.674 CB 1.529 44 residues pruned to eliminate duplicates Z: 25 27.265 2.179 0.774 0.539 0.875 0.625 CB 1.584 25 residues pruned to eliminate duplicates Z: 24 27.933 2.241 0.824 0.546 0.826 0.652 CB 1.649 24 residues pruned to eliminate duplicates Z: 43 40.875 2.265 1.000 0.536 0.881 0.690 CB 1.525 43 residues pruned to eliminate duplicates Z: 25 30.687 2.226 0.845 0.563 0.917 0.667 CB 1.565 25 residues pruned to eliminate duplicates Z: 53 36.546 2.200 0.807 0.464 0.865 0.596 CB 1.529 53 residues pruned to eliminate duplicates Z: 25 33.222 2.224 0.923 0.575 0.958 0.667 CB 1.539 25 residues pruned to eliminate duplicates Z: 30 21.030 2.012 0.635 0.441 0.828 0.621 CB 1.525 30 residues pruned to eliminate duplicates Z: 35 28.849 2.164 0.707 0.438 0.912 0.529 CB 1.565 35 residues pruned to eliminate duplicates Z: 32 34.601 2.296 0.719 0.473 0.935 0.581 CB 1.729 32 residues pruned to eliminate duplicates Z: 33 36.143 2.359 0.801 0.395 0.938 0.656 CA 1.791 33 residues pruned to eliminate duplicates Z: 31 38.836 2.443 0.756 0.381 1.000 0.667 CA 1.876 31 residues pruned to eliminate duplicates Z: 6 7.539 1.969 0.258 0.351 1.000 0.800 CB 1.600 6 residues pruned to eliminate duplicates Z: 28 29.221 2.239 0.743 0.381 0.926 0.593 CA 1.766 28 residues pruned to eliminate duplicates Z: 22 34.566 2.466 0.821 0.402 0.952 0.476 CA 1.956 22 residues pruned to eliminate duplicates Z: 8 16.415 2.389 0.393 0.574 1.000 0.429 CA 1.736 8 residues pruned to eliminate duplicates Z: 32 39.486 2.435 0.739 0.398 1.000 0.613 CA 1.866 32 residues pruned to eliminate duplicates Z: 33 33.260 2.333 0.718 0.378 0.938 0.562 CA 1.782 33 residues pruned to eliminate duplicates Z: 26 31.294 2.359 0.794 0.388 0.920 0.480 CA 1.811 26 residues pruned to eliminate duplicates Z: 32 36.992 2.431 0.701 0.397 0.968 0.645 CA 1.850 32 residues pruned to eliminate duplicates Z: 34 24.902 2.079 0.775 0.311 0.848 0.545 CA 1.706 34 residues pruned to eliminate duplicates Z: 22 29.863 2.392 0.765 0.421 0.905 0.667 CA 1.852 22 residues pruned to eliminate duplicates Z: 33 38.184 2.306 0.928 0.431 0.938 0.594 CB 1.740 33 residues pruned to eliminate duplicates Z: 68 52.732 2.268 0.890 0.444 0.925 0.567 CB 1.721 100 residues pruned to eliminate duplicates Z: 33 41.734 2.389 0.931 0.439 0.938 0.625 CA 1.817 Z: 6 6.488 1.707 0.212 0.469 1.000 0.800 CA 1.447 6 residues pruned to eliminate duplicates Z: 6 2.279 1.308 0.451 0.422 0.600 0.200 CA 0.971 6 residues pruned to eliminate duplicates Z: 21 11.180 1.700 0.522 0.497 0.850 0.650 CB 1.140 21 residues pruned to eliminate duplicates Z: 23 9.928 1.672 0.513 0.435 0.864 0.636 CB 1.036 23 residues pruned to eliminate duplicates Z: 22 10.317 1.685 0.451 0.541 0.857 0.619 CB 1.032 22 residues pruned to eliminate duplicates Z: 14 11.052 1.861 0.700 0.494 0.846 0.692 CB 1.152 14 residues pruned to eliminate duplicates Z: 15 11.107 1.810 0.798 0.512 0.786 0.643 CB 1.147 15 residues pruned to eliminate duplicates Z: 22 11.292 1.680 0.680 0.526 0.857 0.714 CB 0.992 22 residues pruned to eliminate duplicates Z: 19 11.211 1.755 0.558 0.516 0.889 0.611 CB 1.070 19 residues pruned to eliminate duplicates Z: 27 21.443 1.997 0.987 0.448 0.808 0.731 CB 1.384 28 residues pruned to eliminate duplicates 169 residues left after pruning, divided into chains as follows: A: 53 B: 57 C: 33 D: 26 CC for partial structure against native data = 39.84 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.495, Connect. = 0.789 for dens.mod. cycle 1 = 0.300, Contrast = 0.561, Connect. = 0.811 for dens.mod. cycle 2 = 0.300, Contrast = 0.662, Connect. = 0.836 for dens.mod. cycle 3 = 0.300, Contrast = 0.665, Connect. = 0.837 for dens.mod. cycle 4 = 0.300, Contrast = 0.672, Connect. = 0.839 for dens.mod. cycle 5 = 0.300, Contrast = 0.674, Connect. = 0.841 for dens.mod. cycle 6 = 0.300, Contrast = 0.678, Connect. = 0.842 for dens.mod. cycle 7 = 0.300, Contrast = 0.680, Connect. = 0.843 for dens.mod. cycle 8 = 0.300, Contrast = 0.682, Connect. = 0.844 for dens.mod. cycle 9 = 0.300, Contrast = 0.683, Connect. = 0.844 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1173 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 238 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 22.029 2.179 1.229 0.535 0.800 0.500 CA 1.732 B: 9 10.066 1.817 0.711 0.675 0.750 0.500 CA 1.299 C: 11 23.586 2.260 1.636 0.412 0.800 0.600 CA 1.715 D: 10 35.530 2.399 1.588 0.653 0.889 0.778 CA 1.862 11 residues pruned to eliminate duplicates E: 23 46.853 2.450 1.180 0.548 0.864 0.682 CB 2.066 9 residues pruned to eliminate duplicates F: 11 21.269 1.956 0.908 0.572 1.000 0.600 C 1.681 G: 30 31.189 2.288 0.687 0.457 0.931 0.621 CB 1.684 25 residues pruned to eliminate duplicates H: 9 24.315 2.024 0.884 0.796 1.000 0.750 C 1.740 I: 34 31.144 2.176 0.786 0.480 0.848 0.455 CB 1.679 34 residues pruned to eliminate duplicates J: 9 16.618 1.924 1.088 0.507 0.875 0.625 CB 1.661 K: 7 10.391 1.770 0.656 0.830 0.833 0.500 C 1.306 8 residues pruned to eliminate duplicates L: 48 35.104 2.099 0.643 0.415 0.979 0.638 CB 1.658 18 residues pruned to eliminate duplicates M: 34 32.776 2.212 1.052 0.424 0.788 0.515 CB 1.726 26 residues pruned to eliminate duplicates N: 23 29.039 2.273 0.905 0.555 0.864 0.636 CB 1.570 11 residues pruned to eliminate duplicates O: 19 32.157 2.141 1.219 0.541 0.833 0.556 CB 1.840 9 residues pruned to eliminate duplicates P: 26 29.695 2.372 0.654 0.388 0.920 0.640 CA 1.852 34 residues pruned to eliminate duplicates Q: 23 26.600 2.284 0.831 0.551 0.818 0.636 CB 1.576 23 residues pruned to eliminate duplicates R: 26 33.074 2.381 0.667 0.417 0.960 0.400 CA 1.893 26 residues pruned to eliminate duplicates S: 17 34.563 2.302 1.167 0.537 0.875 0.688 CA 1.908 18 residues pruned to eliminate duplicates T: 16 22.204 2.424 0.601 0.354 0.933 0.533 CA 1.854 16 residues pruned to eliminate duplicates U: 10 10.565 1.846 1.014 0.446 0.667 0.444 N 1.502 10 residues pruned to eliminate duplicates V: 26 22.151 2.050 1.005 0.481 0.840 0.640 CB 1.308 W: 22 21.819 2.137 0.660 0.404 0.905 0.571 CB 1.642 22 residues pruned to eliminate duplicates X: 8 15.582 2.250 0.832 0.541 0.857 0.714 CA 1.601 8 residues pruned to eliminate duplicates Y: 42 34.129 2.184 0.839 0.527 0.854 0.634 CB 1.515 42 residues pruned to eliminate duplicates Z: 6 18.529 2.116 0.616 0.829 1.000 0.800 C 1.823 Z: 7 19.099 1.975 1.572 0.653 0.833 0.833 CA 1.598 6 residues pruned to eliminate duplicates Z: 42 38.451 2.235 0.894 0.485 0.902 0.585 CB 1.595 42 residues pruned to eliminate duplicates Z: 10 21.173 2.083 0.957 0.610 0.889 0.667 CA 1.754 10 residues pruned to eliminate duplicates Z: 43 39.994 2.252 0.984 0.504 0.881 0.690 CB 1.562 43 residues pruned to eliminate duplicates Z: 9 5.281 1.828 0.507 0.183 0.750 0.500 CB 1.323 Z: 33 40.719 2.387 0.802 0.461 0.969 0.656 CA 1.798 48 residues pruned to eliminate duplicates Z: 13 18.066 1.975 0.883 0.426 0.917 0.667 CA 1.652 13 residues pruned to eliminate duplicates Z: 29 38.424 2.459 0.696 0.477 0.964 0.679 CA 1.849 29 residues pruned to eliminate duplicates Z: 31 21.803 2.047 0.372 0.372 1.000 0.700 CB 1.624 31 residues pruned to eliminate duplicates Z: 10 35.352 2.346 1.565 0.649 0.889 0.667 CB 1.917 10 residues pruned to eliminate duplicates Z: 23 21.050 1.996 1.004 0.444 0.864 0.636 CB 1.377 23 residues pruned to eliminate duplicates Z: 44 31.696 2.225 0.921 0.451 0.814 0.581 CB 1.461 44 residues pruned to eliminate duplicates Z: 34 31.658 2.158 0.754 0.576 0.909 0.636 CB 1.488 33 residues pruned to eliminate duplicates Z: 24 27.838 2.192 0.797 0.516 0.870 0.652 CB 1.669 24 residues pruned to eliminate duplicates Z: 44 28.311 2.061 0.502 0.403 0.977 0.698 CB 1.581 44 residues pruned to eliminate duplicates Z: 34 34.138 2.352 0.681 0.423 0.939 0.545 CB 1.733 9 residues pruned to eliminate duplicates Z: 10 15.736 2.353 0.737 0.467 0.889 0.778 CA 1.493 10 residues pruned to eliminate duplicates Z: 44 29.381 2.067 0.505 0.433 0.977 0.581 CB 1.580 44 residues pruned to eliminate duplicates Z: 7 8.643 1.999 0.360 0.475 0.833 0.833 CB 1.597 7 residues pruned to eliminate duplicates Z: 31 44.216 2.482 0.829 0.442 1.000 0.600 CA 1.888 24 residues pruned to eliminate duplicates Z: 9 9.073 1.639 1.510 0.468 0.750 0.500 CA 1.074 9 residues pruned to eliminate duplicates Z: 43 28.677 2.087 0.436 0.405 1.000 0.524 CB 1.631 43 residues pruned to eliminate duplicates Z: 10 15.437 2.131 0.417 0.614 0.889 0.667 CA 1.722 10 residues pruned to eliminate duplicates Z: 11 28.906 2.251 1.572 0.597 0.800 0.700 CA 1.799 11 residues pruned to eliminate duplicates Z: 17 27.371 2.272 1.357 0.409 0.812 0.625 CB 1.729 17 residues pruned to eliminate duplicates Z: 22 28.439 2.333 0.696 0.404 0.905 0.429 CB 1.918 22 residues pruned to eliminate duplicates Z: 33 37.326 2.404 0.852 0.441 0.875 0.562 CA 1.799 33 residues pruned to eliminate duplicates Z: 32 33.475 2.221 0.957 0.439 0.871 0.645 CB 1.691 32 residues pruned to eliminate duplicates Z: 8 8.525 1.552 0.439 0.710 1.000 0.714 C 1.192 8 residues pruned to eliminate duplicates Z: 17 26.524 2.091 1.177 0.493 0.875 0.750 CB 1.677 45 residues pruned to eliminate duplicates Z: 22 43.577 2.340 1.331 0.541 0.857 0.667 CA 1.953 24 residues pruned to eliminate duplicates Z: 46 38.027 2.172 0.881 0.502 0.889 0.644 CB 1.558 46 residues pruned to eliminate duplicates Z: 24 24.862 2.249 0.677 0.594 0.870 0.739 CB 1.445 24 residues pruned to eliminate duplicates Z: 14 12.010 1.813 0.649 0.505 0.923 0.769 CB 1.201 Z: 43 28.989 2.067 0.462 0.413 1.000 0.643 CB 1.621 43 residues pruned to eliminate duplicates Z: 12 12.418 2.092 0.693 0.459 0.818 0.545 CB 1.347 Z: 10 7.062 1.633 0.230 0.523 0.889 0.556 CB 1.289 10 residues pruned to eliminate duplicates Z: 12 14.501 2.080 1.081 0.475 0.818 0.727 CB 1.266 12 residues pruned to eliminate duplicates Z: 8 15.764 2.099 0.605 0.599 1.000 0.857 CA 1.609 8 residues pruned to eliminate duplicates Z: 29 28.460 2.239 0.662 0.385 0.929 0.393 CB 1.759 28 residues pruned to eliminate duplicates Z: 9 16.661 2.091 1.076 0.618 0.750 0.625 CB 1.617 9 residues pruned to eliminate duplicates Z: 11 13.515 1.888 0.889 0.490 0.800 0.500 CA 1.514 11 residues pruned to eliminate duplicates Z: 16 23.439 2.205 1.155 0.570 0.800 0.733 CB 1.487 16 residues pruned to eliminate duplicates Z: 15 29.784 2.231 1.289 0.530 0.786 0.643 CB 1.925 15 residues pruned to eliminate duplicates Z: 25 27.446 2.179 0.856 0.605 0.833 0.625 CB 1.504 25 residues pruned to eliminate duplicates Z: 8 17.893 1.965 0.634 0.721 1.000 0.571 O 1.726 8 residues pruned to eliminate duplicates Z: 16 13.916 1.929 0.804 0.504 0.867 0.733 CB 1.187 11 residues pruned to eliminate duplicates Z: 9 7.228 1.916 0.389 0.271 0.875 0.625 CA 1.424 9 residues pruned to eliminate duplicates Z: 18 15.264 1.933 0.476 0.451 0.941 0.706 CB 1.449 18 residues pruned to eliminate duplicates Z: 10 12.645 1.915 0.614 0.634 0.778 0.444 CA 1.546 10 residues pruned to eliminate duplicates Z: 46 30.129 2.057 0.474 0.412 1.000 0.644 CB 1.623 46 residues pruned to eliminate duplicates Z: 6 4.746 1.766 0.462 0.435 0.600 0.400 C 1.466 Z: 27 21.433 1.933 0.921 0.474 0.885 0.692 CB 1.314 31 residues pruned to eliminate duplicates Z: 7 7.951 1.803 0.089 0.667 1.000 0.833 CB 1.416 7 residues pruned to eliminate duplicates Z: 28 34.912 2.202 1.237 0.503 0.852 0.667 CB 1.597 28 residues pruned to eliminate duplicates Z: 7 10.143 1.707 0.473 0.717 1.000 0.667 C 1.353 7 residues pruned to eliminate duplicates Z: 10 10.408 1.743 0.544 0.547 1.000 0.556 CA 1.232 8 residues pruned to eliminate duplicates Z: 6 2.965 1.519 1.019 0.492 0.800 0.400 CB 0.544 6 residues pruned to eliminate duplicates Z: 33 36.655 2.359 0.725 0.418 0.969 0.594 CB 1.790 39 residues pruned to eliminate duplicates Z: 33 25.210 2.112 0.452 0.439 0.969 0.594 CA 1.597 33 residues pruned to eliminate duplicates Z: 8 24.423 2.177 1.525 0.675 0.857 0.857 CB 1.668 8 residues pruned to eliminate duplicates Z: 14 12.821 1.905 0.931 0.464 0.769 0.538 CB 1.303 14 residues pruned to eliminate duplicates Z: 7 3.006 1.630 0.755 0.543 0.833 0.667 CB 0.494 Z: 11 12.601 2.158 0.736 0.549 0.700 0.700 CA 1.448 11 residues pruned to eliminate duplicates Z: 9 31.913 2.246 1.216 0.704 1.000 0.875 CB 1.882 9 residues pruned to eliminate duplicates Z: 16 15.785 2.108 0.499 0.375 0.933 0.333 CA 1.579 16 residues pruned to eliminate duplicates Z: 24 31.965 2.488 0.644 0.401 0.957 0.565 CA 1.889 24 residues pruned to eliminate duplicates Z: 29 22.488 2.050 0.365 0.450 0.964 0.714 CB 1.659 29 residues pruned to eliminate duplicates Z: 12 27.570 2.144 1.366 0.554 0.909 0.727 CB 1.710 12 residues pruned to eliminate duplicates Z: 7 3.758 1.481 0.471 0.248 0.833 0.333 CB 1.129 7 residues pruned to eliminate duplicates Z: 8 3.158 1.527 0.873 0.210 0.571 0.571 CB 1.029 8 residues pruned to eliminate duplicates Z: 42 32.128 2.230 0.824 0.465 0.854 0.634 CB 1.497 42 residues pruned to eliminate duplicates Z: 6 3.867 1.508 0.126 0.503 1.000 0.600 O 1.015 Z: 31 44.568 2.330 1.230 0.477 0.867 0.633 CB 1.849 31 residues pruned to eliminate duplicates Z: 8 18.746 1.968 0.916 0.781 1.000 0.714 CA 1.467 8 residues pruned to eliminate duplicates Z: 6 2.486 1.341 0.015 0.300 1.000 0.600 C 1.021 Z: 25 25.991 2.164 0.800 0.524 0.875 0.500 CB 1.521 25 residues pruned to eliminate duplicates Z: 10 8.225 1.825 0.559 0.610 0.889 0.667 CB 0.977 Z: 42 34.450 2.239 0.897 0.497 0.854 0.610 CB 1.489 42 residues pruned to eliminate duplicates Z: 17 39.532 2.324 1.066 0.684 0.938 0.812 CB 1.854 17 residues pruned to eliminate duplicates Z: 20 15.673 1.799 0.814 0.463 0.737 0.474 CB 1.552 20 residues pruned to eliminate duplicates Z: 27 20.830 1.951 0.855 0.506 0.885 0.731 CB 1.269 26 residues pruned to eliminate duplicates Z: 6 8.117 1.621 0.410 0.752 1.000 1.000 CA 1.269 6 residues pruned to eliminate duplicates Z: 28 27.274 2.103 0.837 0.521 0.852 0.593 CB 1.563 38 residues pruned to eliminate duplicates Z: 8 16.501 2.126 0.794 0.629 0.857 0.714 C 1.691 8 residues pruned to eliminate duplicates Z: 29 34.466 2.402 0.602 0.458 0.964 0.679 CA 1.831 29 residues pruned to eliminate duplicates Z: 40 31.241 2.111 0.486 0.450 0.974 0.615 CB 1.723 40 residues pruned to eliminate duplicates Z: 46 41.828 2.217 1.040 0.523 0.867 0.689 CB 1.554 13 residues pruned to eliminate duplicates Z: 7 4.316 1.422 0.302 0.525 1.000 0.833 CB 0.929 Z: 32 38.896 2.411 0.742 0.451 0.968 0.677 CA 1.808 33 residues pruned to eliminate duplicates Z: 43 31.374 2.041 0.562 0.457 0.976 0.690 CB 1.624 43 residues pruned to eliminate duplicates Z: 24 11.889 1.861 0.301 0.298 0.913 0.348 CB 1.405 24 residues pruned to eliminate duplicates Z: 11 15.991 1.923 0.890 0.628 0.800 0.800 CA 1.542 11 residues pruned to eliminate duplicates Z: 23 20.302 2.112 0.601 0.478 0.864 0.591 CB 1.516 23 residues pruned to eliminate duplicates Z: 46 37.149 2.145 0.925 0.497 0.889 0.667 CB 1.513 47 residues pruned to eliminate duplicates Z: 27 17.330 2.039 0.228 0.374 0.962 0.577 CB 1.614 27 residues pruned to eliminate duplicates Z: 31 38.483 2.331 0.956 0.494 0.867 0.700 CB 1.788 31 residues pruned to eliminate duplicates Z: 14 21.542 2.158 0.956 0.593 0.846 0.692 CB 1.530 21 residues pruned to eliminate duplicates Z: 36 25.146 2.104 0.353 0.443 0.971 0.629 CB 1.629 36 residues pruned to eliminate duplicates Z: 9 6.579 1.658 0.649 0.339 0.875 0.500 N 1.159 Z: 7 6.765 1.811 0.250 0.593 0.833 0.667 CA 1.339 7 residues pruned to eliminate duplicates Z: 33 37.278 2.332 0.773 0.453 0.969 0.656 CA 1.727 33 residues pruned to eliminate duplicates Z: 34 32.399 2.107 0.583 0.508 1.000 0.667 CB 1.677 34 residues pruned to eliminate duplicates Z: 29 32.215 2.436 0.542 0.431 0.964 0.571 CA 1.805 29 residues pruned to eliminate duplicates Z: 22 28.981 2.093 0.985 0.498 0.905 0.714 CB 1.685 22 residues pruned to eliminate duplicates Z: 47 30.798 2.152 0.796 0.451 0.870 0.565 CB 1.421 47 residues pruned to eliminate duplicates Z: 17 18.222 2.247 0.627 0.241 0.938 0.562 CA 1.793 17 residues pruned to eliminate duplicates Z: 8 22.339 2.084 0.679 0.785 1.000 1.000 N 1.878 8 residues pruned to eliminate duplicates Z: 48 35.790 2.141 0.898 0.495 0.894 0.660 CB 1.445 48 residues pruned to eliminate duplicates Z: 7 5.356 1.538 0.417 0.642 0.833 0.833 CB 1.054 Z: 13 7.166 1.844 0.349 0.473 0.833 0.500 CB 1.025 13 residues pruned to eliminate duplicates Z: 21 14.996 1.940 0.786 0.417 0.850 0.500 CB 1.242 21 residues pruned to eliminate duplicates Z: 18 26.356 2.046 1.095 0.460 0.882 0.706 N 1.760 18 residues pruned to eliminate duplicates Z: 27 23.048 2.099 0.466 0.442 0.962 0.692 CB 1.622 27 residues pruned to eliminate duplicates Z: 10 23.246 2.103 1.173 0.633 0.889 0.556 C 1.684 10 residues pruned to eliminate duplicates Z: 41 38.959 2.254 0.929 0.533 0.875 0.650 CB 1.568 41 residues pruned to eliminate duplicates Z: 6 3.133 1.566 -0.172 0.684 0.800 0.800 N 1.140 Z: 11 22.330 2.176 1.337 0.544 0.800 0.600 CA 1.663 11 residues pruned to eliminate duplicates Z: 41 28.659 2.087 0.472 0.409 1.000 0.625 CB 1.623 41 residues pruned to eliminate duplicates Z: 15 30.585 2.369 1.037 0.564 0.786 0.714 C 2.027 15 residues pruned to eliminate duplicates Z: 25 29.950 2.393 0.562 0.414 1.000 0.625 CA 1.788 25 residues pruned to eliminate duplicates Z: 20 8.795 1.641 0.493 0.432 0.842 0.632 CB 1.049 20 residues pruned to eliminate duplicates Z: 9 11.106 1.968 0.301 0.412 1.000 0.625 CB 1.683 9 residues pruned to eliminate duplicates Z: 15 6.895 1.589 0.398 0.402 0.786 0.500 CB 1.170 7 residues pruned to eliminate duplicates Z: 13 10.862 1.994 0.375 0.311 1.000 0.417 CB 1.410 14 residues pruned to eliminate duplicates Z: 7 9.451 1.594 0.494 0.772 1.000 0.833 CA 1.273 7 residues pruned to eliminate duplicates Z: 6 7.102 1.611 1.096 0.653 0.800 0.800 CB 1.020 Z: 23 12.420 1.782 0.718 0.410 0.727 0.455 CB 1.306 23 residues pruned to eliminate duplicates Z: 33 27.444 2.108 0.543 0.432 0.969 0.594 CB 1.652 33 residues pruned to eliminate duplicates Z: 34 17.543 1.887 0.447 0.312 0.939 0.455 CB 1.467 34 residues pruned to eliminate duplicates Z: 36 29.608 2.029 0.565 0.503 0.971 0.686 CB 1.618 36 residues pruned to eliminate duplicates Z: 45 30.736 2.192 0.805 0.481 0.818 0.523 CB 1.460 57 residues pruned to eliminate duplicates Z: 6 3.205 1.267 0.175 0.590 1.000 0.400 CA 0.883 Z: 11 28.473 2.190 1.037 0.713 0.900 0.800 CA 1.849 11 residues pruned to eliminate duplicates Z: 52 30.045 2.078 0.784 0.483 0.843 0.667 CB 1.369 52 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 45 31.481 2.096 0.457 0.431 1.000 0.659 CB 1.670 44 residues pruned to eliminate duplicates Z: 8 10.660 1.912 0.307 0.587 1.000 0.571 CA 1.482 8 residues pruned to eliminate duplicates Z: 45 31.490 2.092 0.514 0.413 1.000 0.659 CB 1.642 45 residues pruned to eliminate duplicates Z: 43 25.464 2.085 0.399 0.381 0.976 0.595 CB 1.567 43 residues pruned to eliminate duplicates Z: 45 28.226 2.075 0.409 0.400 1.000 0.568 CB 1.618 45 residues pruned to eliminate duplicates Z: 44 26.628 2.073 0.419 0.399 0.977 0.581 CB 1.573 44 residues pruned to eliminate duplicates Z: 42 27.986 2.122 0.411 0.410 0.951 0.707 CB 1.687 42 residues pruned to eliminate duplicates Z: 42 27.603 2.055 0.391 0.443 0.976 0.683 CB 1.640 42 residues pruned to eliminate duplicates Z: 44 28.753 2.069 0.453 0.412 0.977 0.605 CB 1.637 44 residues pruned to eliminate duplicates Z: 43 31.450 2.082 0.549 0.441 1.000 0.690 CB 1.598 43 residues pruned to eliminate duplicates Z: 45 30.997 2.102 0.460 0.442 0.977 0.545 CB 1.654 45 residues pruned to eliminate duplicates Z: 46 29.172 2.064 0.440 0.418 1.000 0.556 CB 1.595 46 residues pruned to eliminate duplicates Z: 36 32.576 2.125 0.526 0.500 1.000 0.743 CB 1.698 36 residues pruned to eliminate duplicates Z: 46 29.166 2.061 0.472 0.387 1.000 0.556 CB 1.616 46 residues pruned to eliminate duplicates Z: 45 30.468 2.092 0.507 0.397 0.977 0.591 CB 1.662 45 residues pruned to eliminate duplicates Z: 46 30.299 2.065 0.519 0.407 0.978 0.622 CB 1.625 46 residues pruned to eliminate duplicates Z: 43 28.346 2.089 0.527 0.390 0.952 0.571 CB 1.618 43 residues pruned to eliminate duplicates Z: 43 31.735 2.124 0.526 0.441 0.976 0.619 CB 1.645 43 residues pruned to eliminate duplicates Z: 42 28.056 2.061 0.541 0.412 0.976 0.585 CB 1.551 42 residues pruned to eliminate duplicates Z: 42 31.769 2.120 0.512 0.445 1.000 0.561 CB 1.638 42 residues pruned to eliminate duplicates Z: 47 31.633 2.062 0.543 0.433 1.000 0.652 CB 1.571 47 residues pruned to eliminate duplicates Z: 42 30.511 2.098 0.579 0.427 0.951 0.610 CB 1.633 42 residues pruned to eliminate duplicates Z: 42 29.032 2.074 0.579 0.379 1.000 0.561 CB 1.574 42 residues pruned to eliminate duplicates Z: 45 33.419 2.111 0.605 0.436 0.977 0.614 CB 1.625 45 residues pruned to eliminate duplicates Z: 42 31.766 2.129 0.533 0.426 1.000 0.634 CB 1.641 42 residues pruned to eliminate duplicates Z: 8 13.496 2.011 0.670 0.650 0.857 0.857 CB 1.542 8 residues pruned to eliminate duplicates Z: 12 15.921 1.924 0.598 0.578 0.909 0.636 C 1.592 12 residues pruned to eliminate duplicates Z: 11 15.689 1.970 0.668 0.503 0.900 0.500 CA 1.672 11 residues pruned to eliminate duplicates Z: 10 10.697 1.800 0.590 0.376 1.000 0.333 CA 1.422 Z: 6 3.948 1.457 0.475 0.348 0.800 0.400 C 1.211 Z: 6 4.312 1.871 0.625 0.279 0.800 0.600 CB 1.018 Z: 6 6.177 1.715 0.703 0.471 0.800 0.600 C 1.218 6 residues pruned to eliminate duplicates Z: 15 26.398 2.179 1.174 0.546 0.786 0.643 C 1.812 15 residues pruned to eliminate duplicates Z: 10 13.342 1.917 1.000 0.500 0.778 0.667 CA 1.491 10 residues pruned to eliminate duplicates Z: 42 41.557 2.309 1.044 0.509 0.878 0.585 CB 1.552 42 residues pruned to eliminate duplicates Z: 17 30.083 2.305 1.225 0.395 0.938 0.562 CB 1.748 17 residues pruned to eliminate duplicates Z: 30 48.913 2.377 1.341 0.496 0.862 0.621 CB 1.901 30 residues pruned to eliminate duplicates Z: 43 36.316 2.234 0.935 0.482 0.857 0.619 CB 1.539 43 residues pruned to eliminate duplicates Z: 46 39.472 2.205 0.986 0.471 0.911 0.622 CB 1.518 46 residues pruned to eliminate duplicates Z: 32 37.401 2.324 1.093 0.463 0.839 0.581 CB 1.710 32 residues pruned to eliminate duplicates Z: 29 45.389 2.427 1.354 0.455 0.821 0.607 CB 1.915 29 residues pruned to eliminate duplicates Z: 17 29.197 2.304 1.332 0.466 0.812 0.625 CB 1.731 17 residues pruned to eliminate duplicates Z: 29 52.074 2.434 1.384 0.482 0.857 0.643 CB 2.015 29 residues pruned to eliminate duplicates Z: 41 38.792 2.291 0.921 0.509 0.875 0.625 CB 1.578 41 residues pruned to eliminate duplicates Z: 31 36.030 2.313 1.066 0.460 0.833 0.533 CB 1.720 31 residues pruned to eliminate duplicates Z: 29 32.774 2.269 0.897 0.514 0.857 0.536 CB 1.656 29 residues pruned to eliminate duplicates Z: 30 49.552 2.426 1.313 0.515 0.828 0.655 CB 1.953 30 residues pruned to eliminate duplicates Z: 43 38.092 2.252 0.995 0.489 0.857 0.548 CB 1.544 43 residues pruned to eliminate duplicates Z: 11 3.948 1.592 0.389 0.210 0.700 0.400 CB 1.136 11 residues pruned to eliminate duplicates Z: 45 37.109 2.222 0.901 0.463 0.909 0.636 CB 1.512 45 residues pruned to eliminate duplicates Z: 32 37.915 2.233 1.120 0.443 0.839 0.548 CB 1.818 32 residues pruned to eliminate duplicates Z: 42 40.368 2.271 1.028 0.520 0.854 0.659 CB 1.573 42 residues pruned to eliminate duplicates Z: 42 35.232 2.239 0.846 0.554 0.854 0.683 CB 1.480 42 residues pruned to eliminate duplicates Z: 36 33.805 2.215 1.065 0.470 0.800 0.600 CB 1.609 36 residues pruned to eliminate duplicates Z: 29 34.662 2.264 1.046 0.499 0.821 0.607 CB 1.723 29 residues pruned to eliminate duplicates Z: 24 30.187 2.209 0.805 0.537 0.913 0.609 CB 1.667 24 residues pruned to eliminate duplicates Z: 45 42.156 2.246 1.025 0.519 0.886 0.682 CB 1.548 45 residues pruned to eliminate duplicates Z: 26 27.306 2.201 0.799 0.563 0.880 0.680 CB 1.473 26 residues pruned to eliminate duplicates Z: 43 40.127 2.246 0.946 0.517 0.857 0.690 CB 1.624 43 residues pruned to eliminate duplicates Z: 47 40.677 2.194 1.104 0.500 0.891 0.630 CB 1.458 47 residues pruned to eliminate duplicates Z: 50 41.390 2.252 0.707 0.471 0.939 0.551 CB 1.688 50 residues pruned to eliminate duplicates Z: 23 28.407 2.274 0.754 0.542 0.864 0.636 CB 1.686 23 residues pruned to eliminate duplicates Z: 24 31.580 2.226 0.874 0.529 0.913 0.609 CB 1.680 24 residues pruned to eliminate duplicates Z: 25 27.280 2.244 0.780 0.532 0.875 0.625 CB 1.544 25 residues pruned to eliminate duplicates Z: 22 33.585 2.356 0.790 0.599 0.952 0.667 CB 1.660 22 residues pruned to eliminate duplicates Z: 41 46.429 2.291 1.051 0.540 0.850 0.675 CB 1.767 44 residues pruned to eliminate duplicates Z: 6 5.512 1.732 0.384 0.421 1.000 0.800 CA 1.116 6 residues pruned to eliminate duplicates Z: 23 30.520 2.265 0.866 0.562 0.864 0.727 CB 1.677 23 residues pruned to eliminate duplicates Z: 49 42.866 2.310 0.769 0.451 0.917 0.604 CB 1.736 29 residues pruned to eliminate duplicates Z: 7 10.706 2.053 0.775 0.401 0.833 0.167 CB 1.598 7 residues pruned to eliminate duplicates Z: 15 18.381 2.112 1.067 0.432 0.714 0.571 N 1.691 15 residues pruned to eliminate duplicates Z: 11 25.348 2.233 1.703 0.534 0.800 0.500 CA 1.606 11 residues pruned to eliminate duplicates Z: 12 27.881 2.087 1.619 0.534 0.909 0.727 CB 1.636 12 residues pruned to eliminate duplicates Z: 20 42.255 2.280 1.451 0.559 0.895 0.684 CA 1.830 17 residues pruned to eliminate duplicates Z: 6 6.948 1.870 1.357 0.286 0.600 0.400 CA 1.496 6 residues pruned to eliminate duplicates Z: 10 14.777 1.947 1.033 0.584 0.778 0.778 C 1.476 10 residues pruned to eliminate duplicates Z: 15 19.593 2.127 1.019 0.407 0.786 0.429 N 1.711 10 residues pruned to eliminate duplicates Z: 6 6.124 2.111 0.408 0.228 0.800 0.600 CA 1.581 Z: 6 10.677 2.011 0.699 0.368 1.000 0.600 CA 1.610 12 residues pruned to eliminate duplicates Z: 23 30.211 2.439 0.681 0.391 0.909 0.591 CA 1.938 23 residues pruned to eliminate duplicates Z: 27 30.605 2.367 0.728 0.387 0.885 0.615 CA 1.870 27 residues pruned to eliminate duplicates Z: 33 24.362 2.192 0.651 0.306 0.875 0.438 CB 1.686 33 residues pruned to eliminate duplicates Z: 25 29.127 2.321 0.737 0.365 0.917 0.458 CB 1.860 25 residues pruned to eliminate duplicates Z: 26 27.818 2.412 0.595 0.369 0.920 0.360 CA 1.810 26 residues pruned to eliminate duplicates Z: 26 34.007 2.415 0.719 0.396 0.960 0.520 CA 1.904 26 residues pruned to eliminate duplicates Z: 33 37.451 2.410 0.774 0.418 0.938 0.625 CA 1.800 33 residues pruned to eliminate duplicates Z: 33 38.553 2.437 0.792 0.416 0.938 0.656 CA 1.818 33 residues pruned to eliminate duplicates Z: 22 31.568 2.443 0.711 0.386 0.952 0.476 CA 1.953 22 residues pruned to eliminate duplicates Z: 29 31.391 2.438 0.619 0.383 0.929 0.643 CA 1.833 29 residues pruned to eliminate duplicates Z: 26 30.929 2.388 0.712 0.369 0.960 0.480 CA 1.814 26 residues pruned to eliminate duplicates Z: 29 29.650 2.393 0.562 0.355 0.964 0.571 CA 1.819 29 residues pruned to eliminate duplicates Z: 27 33.150 2.331 0.710 0.441 0.962 0.577 CA 1.803 27 residues pruned to eliminate duplicates Z: 60 33.574 2.153 0.680 0.322 0.864 0.475 CB 1.701 78 residues pruned to eliminate duplicates Z: 6 4.415 1.494 0.670 0.363 1.000 0.800 CA 0.916 6 residues pruned to eliminate duplicates Z: 34 38.974 2.353 0.897 0.429 0.939 0.636 CA 1.741 34 residues pruned to eliminate duplicates Z: 33 40.677 2.415 0.831 0.429 0.969 0.688 CA 1.807 33 residues pruned to eliminate duplicates Z: 35 37.212 2.301 0.809 0.444 0.941 0.529 CA 1.726 35 residues pruned to eliminate duplicates Z: 35 31.673 2.247 0.810 0.405 0.912 0.618 CA 1.619 35 residues pruned to eliminate duplicates Z: 33 41.269 2.391 0.879 0.433 0.969 0.656 CA 1.797 33 residues pruned to eliminate duplicates Z: 14 10.409 1.880 0.687 0.506 0.846 0.615 CB 1.070 14 residues pruned to eliminate duplicates Z: 26 12.787 1.634 0.542 0.511 0.880 0.680 CB 1.140 41 residues pruned to eliminate duplicates Z: 21 10.033 1.676 0.491 0.453 0.850 0.550 CB 1.109 21 residues pruned to eliminate duplicates Z: 23 12.680 1.705 0.656 0.472 0.864 0.682 CB 1.141 23 residues pruned to eliminate duplicates Z: 23 11.601 1.599 0.660 0.477 0.864 0.682 CB 1.104 23 residues pruned to eliminate duplicates Z: 20 10.472 1.704 0.522 0.479 0.842 0.632 CB 1.124 20 residues pruned to eliminate duplicates Z: 18 11.187 1.742 0.591 0.521 0.824 0.588 CB 1.165 18 residues pruned to eliminate duplicates Z: 22 13.138 1.702 0.618 0.541 0.905 0.714 CB 1.104 22 residues pruned to eliminate duplicates Z: 6 9.270 1.963 1.151 0.352 0.800 0.600 CA 1.440 6 residues pruned to eliminate duplicates Z: 10 17.607 2.240 1.420 0.449 0.778 0.667 CB 1.467 10 residues pruned to eliminate duplicates Z: 22 21.291 2.068 1.116 0.471 0.810 0.762 CB 1.351 23 residues pruned to eliminate duplicates Z: 6 8.411 1.750 1.090 0.255 1.000 0.400 CB 1.362 6 residues pruned to eliminate duplicates Z: 15 13.170 2.017 0.609 0.475 0.857 0.643 CB 1.298 15 residues pruned to eliminate duplicates Z: 27 20.431 1.992 0.898 0.456 0.846 0.615 CB 1.311 27 residues pruned to eliminate duplicates Z: 27 19.780 1.993 0.901 0.467 0.808 0.615 CB 1.311 27 residues pruned to eliminate duplicates Z: 27 23.222 2.022 0.937 0.508 0.885 0.731 CB 1.305 27 residues pruned to eliminate duplicates Z: 17 14.315 1.861 0.976 0.438 0.812 0.625 CB 1.277 17 residues pruned to eliminate duplicates Z: 28 22.123 1.953 0.848 0.485 0.889 0.667 CB 1.346 27 residues pruned to eliminate duplicates 124 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 13 D: 30 E: 21 F: 23 G: 21 CC for partial structure against native data = 27.52 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.518, Connect. = 0.774 for dens.mod. cycle 1 = 0.300, Contrast = 0.592, Connect. = 0.798 for dens.mod. cycle 2 = 0.300, Contrast = 0.679, Connect. = 0.826 for dens.mod. cycle 3 = 0.300, Contrast = 0.681, Connect. = 0.830 for dens.mod. cycle 4 = 0.300, Contrast = 0.686, Connect. = 0.833 for dens.mod. cycle 5 = 0.300, Contrast = 0.688, Connect. = 0.836 for dens.mod. cycle 6 = 0.300, Contrast = 0.689, Connect. = 0.838 for dens.mod. cycle 7 = 0.300, Contrast = 0.690, Connect. = 0.840 for dens.mod. cycle 8 = 0.300, Contrast = 0.691, Connect. = 0.841 for dens.mod. cycle 9 = 0.300, Contrast = 0.691, Connect. = 0.842 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1215 peaks > 0.5 sigma used to seed fragment search Space for about 236 unique residues taking solvent into account 226 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 17.173 2.042 1.377 0.466 0.750 0.500 CB 1.410 B: 47 35.486 2.182 0.972 0.443 0.848 0.587 CB 1.522 C: 20 31.356 2.119 0.945 0.600 0.895 0.789 CA 1.774 D: 44 39.051 2.242 0.983 0.447 0.907 0.581 CB 1.559 47 residues pruned to eliminate duplicates E: 26 37.049 2.278 1.147 0.500 0.880 0.560 CB 1.722 27 residues pruned to eliminate duplicates F: 10 11.618 1.794 0.986 0.519 0.667 0.667 CB 1.600 10 residues pruned to eliminate duplicates G: 31 25.728 2.252 0.660 0.436 0.833 0.567 CB 1.611 31 residues pruned to eliminate duplicates H: 26 28.050 2.308 0.640 0.386 0.880 0.400 CB 1.900 I: 25 28.073 2.199 0.765 0.611 0.875 0.708 CB 1.519 25 residues pruned to eliminate duplicates J: 27 31.239 2.339 0.564 0.435 0.962 0.385 CA 1.861 26 residues pruned to eliminate duplicates K: 29 32.248 2.352 0.700 0.427 0.857 0.536 CB 1.918 27 residues pruned to eliminate duplicates L: 25 27.332 2.237 0.844 0.552 0.875 0.667 CB 1.469 25 residues pruned to eliminate duplicates M: 24 36.631 2.270 0.947 0.607 1.000 0.739 CB 1.561 24 residues pruned to eliminate duplicates N: 9 31.045 2.218 1.364 0.674 1.000 0.875 CB 1.783 9 residues pruned to eliminate duplicates O: 10 32.314 2.244 1.788 0.612 0.889 0.889 CA 1.741 13 residues pruned to eliminate duplicates P: 24 17.913 1.968 0.786 0.407 0.826 0.565 CB 1.418 Q: 17 24.269 2.118 0.964 0.470 0.875 0.562 CB 1.719 15 residues pruned to eliminate duplicates R: 42 34.924 2.272 0.841 0.476 0.854 0.561 CB 1.565 42 residues pruned to eliminate duplicates S: 8 18.048 1.961 0.817 0.815 0.857 0.429 N 1.699 8 residues pruned to eliminate duplicates T: 22 25.161 2.286 0.632 0.554 0.857 0.667 CB 1.628 22 residues pruned to eliminate duplicates U: 36 26.283 2.141 0.633 0.524 0.857 0.629 CB 1.447 36 residues pruned to eliminate duplicates V: 8 18.995 2.279 0.840 0.528 0.857 0.714 CA 1.944 8 residues pruned to eliminate duplicates W: 20 18.523 2.134 0.768 0.408 0.895 0.526 CB 1.386 20 residues pruned to eliminate duplicates X: 8 9.846 1.897 0.749 0.731 0.571 0.571 O 1.594 8 residues pruned to eliminate duplicates Y: 33 41.061 2.425 0.737 0.443 0.969 0.625 CA 1.886 29 residues pruned to eliminate duplicates Z: 7 18.744 1.974 1.130 0.766 1.000 0.500 CA 1.437 7 residues pruned to eliminate duplicates Z: 9 16.515 2.364 0.869 0.341 0.875 0.375 CA 1.795 9 residues pruned to eliminate duplicates Z: 35 27.162 2.011 0.536 0.505 0.971 0.735 CB 1.546 31 residues pruned to eliminate duplicates Z: 8 9.982 1.946 0.649 0.679 0.571 0.571 CA 1.745 8 residues pruned to eliminate duplicates Z: 24 23.455 2.218 0.677 0.498 0.826 0.652 CB 1.595 24 residues pruned to eliminate duplicates Z: 33 35.712 2.373 0.720 0.420 0.938 0.625 CB 1.794 33 residues pruned to eliminate duplicates Z: 6 20.983 2.268 0.721 0.815 1.000 0.800 CA 1.827 6 residues pruned to eliminate duplicates Z: 20 16.197 2.063 0.889 0.473 0.737 0.579 CB 1.330 Z: 27 33.209 2.384 0.674 0.403 0.923 0.385 CB 1.958 27 residues pruned to eliminate duplicates Z: 41 20.850 1.915 0.412 0.361 0.975 0.550 CB 1.452 37 residues pruned to eliminate duplicates Z: 33 36.585 2.430 0.694 0.400 0.938 0.594 CA 1.861 33 residues pruned to eliminate duplicates Z: 10 12.856 2.308 0.847 0.350 0.667 0.444 CA 1.773 10 residues pruned to eliminate duplicates Z: 8 12.584 1.900 0.751 0.548 0.857 0.571 CA 1.591 Z: 6 13.873 1.994 0.533 0.699 1.000 0.600 C 1.693 6 residues pruned to eliminate duplicates Z: 34 17.672 1.876 0.458 0.355 0.970 0.636 CB 1.356 34 residues pruned to eliminate duplicates Z: 22 35.044 2.431 1.120 0.484 0.762 0.571 CA 1.979 10 residues pruned to eliminate duplicates Z: 34 17.277 1.858 0.472 0.331 0.939 0.485 CB 1.409 34 residues pruned to eliminate duplicates Z: 45 25.290 1.963 0.527 0.419 0.932 0.545 CB 1.485 45 residues pruned to eliminate duplicates Z: 31 45.804 2.408 1.230 0.491 0.833 0.633 CB 1.886 29 residues pruned to eliminate duplicates Z: 33 43.186 2.399 0.811 0.447 1.000 0.688 CB 1.855 34 residues pruned to eliminate duplicates Z: 19 15.590 1.945 0.638 0.384 0.889 0.556 CB 1.467 19 residues pruned to eliminate duplicates Z: 10 8.666 1.470 1.235 0.466 0.778 0.556 CB 1.170 9 residues pruned to eliminate duplicates Z: 8 8.825 1.822 0.551 0.550 0.714 0.714 C 1.575 8 residues pruned to eliminate duplicates Z: 34 33.841 2.286 0.740 0.409 0.939 0.576 CB 1.733 18 residues pruned to eliminate duplicates Z: 7 9.126 2.003 0.405 0.567 0.833 0.500 CB 1.490 7 residues pruned to eliminate duplicates Z: 14 23.938 2.037 1.248 0.461 0.846 0.462 N 1.782 20 residues pruned to eliminate duplicates Z: 21 37.726 2.459 1.033 0.508 0.800 0.600 C 2.093 21 residues pruned to eliminate duplicates Z: 32 31.633 2.294 0.670 0.399 0.935 0.484 CB 1.763 32 residues pruned to eliminate duplicates Z: 33 41.716 2.419 0.809 0.474 0.938 0.750 CA 1.846 32 residues pruned to eliminate duplicates Z: 33 18.876 1.847 0.485 0.364 0.969 0.625 CB 1.453 33 residues pruned to eliminate duplicates Z: 24 29.134 2.387 0.722 0.374 0.870 0.609 CA 1.946 24 residues pruned to eliminate duplicates Z: 10 15.931 1.895 0.875 0.571 0.889 0.556 C 1.570 10 residues pruned to eliminate duplicates Z: 10 15.925 1.981 0.743 0.700 0.778 0.667 C 1.647 10 residues pruned to eliminate duplicates Z: 14 16.452 1.893 0.463 0.594 1.000 0.462 CB 1.507 14 residues pruned to eliminate duplicates Z: 17 14.322 1.771 1.097 0.504 0.938 0.812 CB 1.025 17 residues pruned to eliminate duplicates Z: 6 13.881 2.073 0.686 0.797 0.800 0.600 O 1.713 6 residues pruned to eliminate duplicates Z: 12 18.119 2.026 1.275 0.518 0.818 0.545 CB 1.424 12 residues pruned to eliminate duplicates Z: 9 16.745 1.843 0.827 0.734 1.000 0.875 CA 1.424 9 residues pruned to eliminate duplicates Z: 45 38.295 2.183 0.924 0.491 0.886 0.682 CB 1.565 28 residues pruned to eliminate duplicates Z: 23 9.409 1.869 0.672 0.304 0.727 0.455 CB 1.097 23 residues pruned to eliminate duplicates Z: 25 10.577 1.588 0.466 0.528 0.875 0.667 CB 1.031 20 residues pruned to eliminate duplicates Z: 35 29.929 2.214 0.818 0.506 0.882 0.588 CB 1.436 36 residues pruned to eliminate duplicates Z: 29 36.194 2.346 0.656 0.496 0.964 0.679 CB 1.834 29 residues pruned to eliminate duplicates Z: 32 40.565 2.430 0.726 0.459 0.968 0.581 CB 1.872 32 residues pruned to eliminate duplicates Z: 56 37.360 2.187 0.907 0.464 0.855 0.582 CB 1.467 56 residues pruned to eliminate duplicates Z: 43 24.132 1.966 0.510 0.430 0.976 0.619 CB 1.381 44 residues pruned to eliminate duplicates Z: 21 12.540 1.982 0.552 0.343 0.800 0.550 CB 1.353 21 residues pruned to eliminate duplicates Z: 19 28.027 2.032 1.295 0.469 0.944 0.611 CB 1.548 7 residues pruned to eliminate duplicates Z: 24 30.208 2.372 0.665 0.437 0.957 0.565 CA 1.780 24 residues pruned to eliminate duplicates Z: 23 27.089 2.279 0.749 0.513 0.909 0.591 CB 1.573 22 residues pruned to eliminate duplicates Z: 11 23.008 2.086 1.520 0.610 0.900 0.700 CB 1.386 11 residues pruned to eliminate duplicates Z: 28 17.648 1.818 0.359 0.482 0.963 0.667 C 1.455 28 residues pruned to eliminate duplicates Z: 7 5.715 1.719 0.257 0.435 0.833 0.500 CB 1.386 5 residues pruned to eliminate duplicates Z: 6 4.605 1.612 0.464 0.696 0.800 0.800 N 0.912 Z: 7 6.625 1.905 0.548 0.422 0.833 0.667 CB 1.194 7 residues pruned to eliminate duplicates Z: 7 3.342 1.497 0.351 0.248 0.833 0.500 N 1.083 7 residues pruned to eliminate duplicates Z: 32 47.052 2.351 1.122 0.515 0.871 0.677 CB 1.917 32 residues pruned to eliminate duplicates Z: 12 19.702 1.988 1.056 0.537 0.909 0.727 CA 1.542 12 residues pruned to eliminate duplicates Z: 32 19.477 1.958 0.428 0.399 0.968 0.677 CB 1.437 32 residues pruned to eliminate duplicates Z: 48 25.725 1.979 0.553 0.409 0.957 0.574 CB 1.403 48 residues pruned to eliminate duplicates Z: 32 18.574 1.947 0.452 0.386 0.968 0.581 CB 1.376 32 residues pruned to eliminate duplicates Z: 9 8.946 1.868 0.738 0.580 1.000 0.625 CB 0.902 9 residues pruned to eliminate duplicates Z: 33 39.243 2.402 0.794 0.417 0.938 0.531 CB 1.873 33 residues pruned to eliminate duplicates Z: 25 18.020 1.977 0.822 0.441 0.875 0.667 CB 1.241 25 residues pruned to eliminate duplicates Z: 8 9.068 1.861 0.645 0.471 0.857 0.571 CA 1.345 8 residues pruned to eliminate duplicates Z: 40 23.510 1.956 0.382 0.476 0.974 0.641 CB 1.464 40 residues pruned to eliminate duplicates Z: 10 4.947 1.596 0.581 0.251 0.778 0.333 CB 1.118 Z: 11 7.192 1.775 0.285 0.363 0.900 0.600 CB 1.283 11 residues pruned to eliminate duplicates Z: 8 2.864 1.411 0.348 0.526 0.714 0.714 CB 0.777 Z: 13 9.627 1.915 0.422 0.495 0.917 0.667 CB 1.119 13 residues pruned to eliminate duplicates Z: 8 16.230 1.748 1.153 0.837 1.000 0.857 CA 1.219 8 residues pruned to eliminate duplicates Z: 11 20.868 1.879 1.310 0.662 1.000 0.700 CA 1.308 11 residues pruned to eliminate duplicates Z: 7 13.788 1.962 0.861 0.642 0.833 0.833 CA 1.620 Z: 42 41.975 2.313 0.954 0.531 0.878 0.732 CB 1.602 43 residues pruned to eliminate duplicates Z: 30 26.334 2.060 0.784 0.535 0.862 0.586 CB 1.491 30 residues pruned to eliminate duplicates Z: 24 26.940 2.213 0.775 0.522 0.870 0.652 CB 1.609 24 residues pruned to eliminate duplicates Z: 45 22.737 1.920 0.480 0.426 0.932 0.591 CB 1.398 45 residues pruned to eliminate duplicates Z: 16 33.138 2.356 1.042 0.579 0.867 0.733 CB 1.902 16 residues pruned to eliminate duplicates Z: 34 33.622 2.332 0.673 0.385 0.939 0.545 CA 1.804 35 residues pruned to eliminate duplicates Z: 12 14.892 1.628 1.138 0.598 0.909 0.636 C 1.292 12 residues pruned to eliminate duplicates Z: 22 49.839 2.468 1.353 0.562 0.857 0.762 CA 2.058 22 residues pruned to eliminate duplicates Z: 8 11.255 1.785 0.808 0.696 1.000 0.714 CA 1.102 8 residues pruned to eliminate duplicates Z: 13 4.324 1.391 1.005 0.302 0.667 0.333 CB 0.837 13 residues pruned to eliminate duplicates Z: 14 21.543 2.331 1.049 0.401 0.769 0.538 CB 1.804 14 residues pruned to eliminate duplicates Z: 24 27.357 2.251 0.938 0.498 0.826 0.565 CB 1.586 24 residues pruned to eliminate duplicates Z: 32 38.423 2.421 0.745 0.435 0.935 0.645 CA 1.867 32 residues pruned to eliminate duplicates Z: 19 13.880 1.798 0.660 0.451 0.944 0.500 CB 1.221 19 residues pruned to eliminate duplicates Z: 34 32.227 2.326 0.707 0.406 0.879 0.697 CB 1.775 31 residues pruned to eliminate duplicates Z: 12 5.795 1.604 0.877 0.292 0.545 0.455 CA 1.343 12 residues pruned to eliminate duplicates Z: 9 12.916 2.259 0.661 0.492 0.750 0.750 CB 1.635 9 residues pruned to eliminate duplicates Z: 10 9.182 1.658 0.267 0.570 1.000 0.556 CB 1.362 10 residues pruned to eliminate duplicates Z: 22 20.664 2.181 0.679 0.473 0.810 0.667 CB 1.564 22 residues pruned to eliminate duplicates Z: 7 5.199 1.998 0.563 0.387 0.667 0.500 CB 1.149 Z: 22 19.477 1.988 0.538 0.445 0.905 0.619 CB 1.625 22 residues pruned to eliminate duplicates Z: 7 9.092 2.114 0.625 0.716 1.000 0.833 CB 0.888 7 residues pruned to eliminate duplicates Z: 14 16.512 1.936 0.567 0.535 1.000 0.615 CB 1.459 14 residues pruned to eliminate duplicates Z: 21 24.424 2.385 0.618 0.411 0.800 0.700 CB 1.942 17 residues pruned to eliminate duplicates Z: 10 22.203 2.127 0.952 0.686 0.889 0.889 C 1.691 10 residues pruned to eliminate duplicates Z: 33 18.380 1.946 0.327 0.395 1.000 0.531 CB 1.406 33 residues pruned to eliminate duplicates Z: 21 11.101 1.779 0.357 0.373 1.000 0.450 CB 1.178 21 residues pruned to eliminate duplicates Z: 7 21.923 2.500 0.892 0.521 1.000 0.833 CB 1.852 7 residues pruned to eliminate duplicates Z: 6 2.570 1.493 0.054 0.466 0.800 0.600 N 0.945 Z: 20 24.293 2.157 1.131 0.370 0.895 0.526 CB 1.557 20 residues pruned to eliminate duplicates Z: 10 4.397 1.653 0.260 0.431 0.778 0.333 CB 0.972 Z: 8 9.873 1.749 1.177 0.645 0.857 0.714 CA 0.999 8 residues pruned to eliminate duplicates Z: 39 35.765 2.218 1.009 0.440 0.868 0.474 CB 1.596 56 residues pruned to eliminate duplicates Z: 11 17.352 1.944 0.922 0.594 0.900 0.700 CA 1.491 11 residues pruned to eliminate duplicates Z: 7 3.695 1.361 0.307 0.360 1.000 0.667 CB 0.986 7 residues pruned to eliminate duplicates Z: 17 16.871 1.890 1.200 0.419 0.812 0.688 CB 1.359 17 residues pruned to eliminate duplicates Z: 9 19.540 2.054 1.321 0.586 0.875 0.750 CB 1.525 9 residues pruned to eliminate duplicates Z: 6 5.368 1.351 0.500 0.802 1.000 0.800 CB 0.910 5 residues pruned to eliminate duplicates Z: 24 33.688 2.392 0.710 0.504 0.957 0.609 CB 1.789 14 residues pruned to eliminate duplicates Z: 22 8.946 1.573 0.293 0.489 0.952 0.429 CB 1.020 22 residues pruned to eliminate duplicates Z: 6 6.242 1.558 1.023 0.722 0.800 0.800 N 0.906 Z: 7 3.562 1.664 0.489 0.223 0.833 0.333 CA 0.974 7 residues pruned to eliminate duplicates Z: 20 10.608 1.944 0.486 0.459 0.789 0.579 CB 1.112 20 residues pruned to eliminate duplicates Z: 9 4.900 1.731 0.268 0.619 0.750 0.625 CB 0.940 Z: 11 3.535 1.460 0.298 0.310 0.700 0.500 CB 1.040 Z: 19 28.867 2.339 0.552 0.604 1.000 0.611 CB 1.698 19 residues pruned to eliminate duplicates Z: 20 20.170 1.918 0.566 0.496 1.000 0.579 CA 1.546 20 residues pruned to eliminate duplicates Z: 29 27.440 2.005 0.677 0.504 0.964 0.607 CB 1.594 29 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.043 1.426 0.430 0.350 0.800 0.400 CB 0.982 Z: 7 20.351 2.062 1.037 0.666 1.000 0.833 CA 1.696 7 residues pruned to eliminate duplicates Z: 31 26.474 2.193 0.487 0.383 0.967 0.500 CB 1.737 31 residues pruned to eliminate duplicates Z: 28 33.190 2.355 0.658 0.397 0.963 0.556 CA 1.894 28 residues pruned to eliminate duplicates Z: 33 39.629 2.433 0.788 0.422 0.938 0.594 CA 1.864 33 residues pruned to eliminate duplicates Z: 33 38.876 2.412 0.686 0.441 0.969 0.688 CA 1.853 33 residues pruned to eliminate duplicates Z: 32 38.336 2.413 0.770 0.390 0.968 0.613 CA 1.871 32 residues pruned to eliminate duplicates Z: 33 38.708 2.416 0.774 0.445 0.906 0.594 CA 1.863 34 residues pruned to eliminate duplicates Z: 10 8.332 1.974 0.340 0.425 0.889 0.444 CB 1.277 10 residues pruned to eliminate duplicates Z: 33 38.561 2.420 0.815 0.398 0.938 0.594 CA 1.843 33 residues pruned to eliminate duplicates Z: 28 28.952 2.342 0.578 0.358 0.926 0.519 CB 1.898 28 residues pruned to eliminate duplicates Z: 26 33.148 2.438 0.681 0.374 0.960 0.400 CA 1.928 26 residues pruned to eliminate duplicates Z: 26 29.922 2.374 0.623 0.390 0.920 0.440 CB 1.898 26 residues pruned to eliminate duplicates Z: 33 41.407 2.435 0.854 0.416 0.938 0.656 CA 1.888 33 residues pruned to eliminate duplicates Z: 34 32.266 2.288 0.664 0.393 0.939 0.606 CB 1.758 34 residues pruned to eliminate duplicates Z: 27 34.915 2.304 1.010 0.485 0.846 0.577 CB 1.774 27 residues pruned to eliminate duplicates Z: 42 40.107 2.291 1.022 0.487 0.854 0.683 CB 1.606 42 residues pruned to eliminate duplicates Z: 25 24.556 2.247 0.696 0.537 0.833 0.542 CB 1.522 25 residues pruned to eliminate duplicates Z: 32 34.937 2.196 1.000 0.463 0.871 0.677 CB 1.703 32 residues pruned to eliminate duplicates Z: 42 40.574 2.285 0.971 0.501 0.878 0.659 CB 1.602 42 residues pruned to eliminate duplicates Z: 24 28.253 2.218 0.780 0.516 0.870 0.652 CB 1.689 24 residues pruned to eliminate duplicates Z: 24 25.530 2.254 0.765 0.529 0.826 0.609 CB 1.575 24 residues pruned to eliminate duplicates Z: 23 30.978 2.309 0.868 0.597 0.864 0.682 CB 1.617 23 residues pruned to eliminate duplicates Z: 24 29.076 2.251 0.951 0.514 0.870 0.609 CB 1.566 24 residues pruned to eliminate duplicates Z: 23 32.218 2.319 0.893 0.555 0.909 0.727 CB 1.631 23 residues pruned to eliminate duplicates Z: 26 24.351 2.164 0.849 0.451 0.800 0.560 CB 1.601 26 residues pruned to eliminate duplicates Z: 25 30.185 2.248 0.873 0.556 0.917 0.667 CB 1.512 25 residues pruned to eliminate duplicates Z: 31 49.604 2.433 1.256 0.457 0.900 0.667 CB 1.917 31 residues pruned to eliminate duplicates Z: 27 54.040 2.557 1.380 0.443 0.885 0.615 CA 2.089 27 residues pruned to eliminate duplicates Z: 34 29.200 2.254 0.783 0.414 0.848 0.515 CB 1.632 34 residues pruned to eliminate duplicates Z: 11 29.159 2.431 1.424 0.484 0.900 0.600 CB 1.767 11 residues pruned to eliminate duplicates Z: 25 32.237 2.353 1.097 0.462 0.833 0.625 CB 1.663 25 residues pruned to eliminate duplicates Z: 47 36.721 2.205 0.857 0.450 0.913 0.609 CB 1.524 56 residues pruned to eliminate duplicates Z: 6 12.081 2.102 1.152 0.369 1.000 0.400 C 1.375 Z: 6 8.209 1.876 1.141 0.309 1.000 0.600 N 1.130 6 residues pruned to eliminate duplicates Z: 33 32.771 2.264 1.065 0.373 0.812 0.562 CB 1.747 39 residues pruned to eliminate duplicates Z: 42 43.460 2.236 0.978 0.541 0.878 0.683 CB 1.680 42 residues pruned to eliminate duplicates Z: 31 36.402 2.302 1.034 0.432 0.833 0.567 CB 1.828 31 residues pruned to eliminate duplicates Z: 16 27.946 2.394 1.397 0.438 0.800 0.733 CB 1.676 16 residues pruned to eliminate duplicates Z: 52 43.653 2.289 1.041 0.492 0.843 0.627 CB 1.564 56 residues pruned to eliminate duplicates Z: 6 6.472 1.517 0.844 0.474 1.000 0.600 CA 1.062 6 residues pruned to eliminate duplicates Z: 51 42.225 2.270 0.965 0.493 0.860 0.580 CB 1.568 51 residues pruned to eliminate duplicates Z: 26 27.022 2.214 0.727 0.576 0.920 0.680 CB 1.428 26 residues pruned to eliminate duplicates Z: 46 41.910 2.235 1.048 0.507 0.889 0.622 CB 1.525 46 residues pruned to eliminate duplicates Z: 25 30.593 2.257 0.825 0.585 0.917 0.708 CB 1.525 25 residues pruned to eliminate duplicates Z: 24 27.682 2.210 0.787 0.525 0.870 0.609 CB 1.640 24 residues pruned to eliminate duplicates Z: 24 33.355 2.298 0.927 0.588 0.913 0.696 CB 1.582 24 residues pruned to eliminate duplicates Z: 34 35.940 2.262 0.983 0.548 0.879 0.606 CB 1.515 34 residues pruned to eliminate duplicates Z: 23 35.707 2.335 0.929 0.608 0.909 0.727 CB 1.677 23 residues pruned to eliminate duplicates Z: 51 45.703 2.256 1.106 0.515 0.840 0.700 CB 1.595 51 residues pruned to eliminate duplicates Z: 46 34.037 2.222 0.808 0.461 0.844 0.622 CB 1.556 46 residues pruned to eliminate duplicates Z: 8 4.423 1.882 0.116 0.519 0.714 0.286 CB 1.094 Z: 6 5.382 1.855 0.826 0.185 0.800 0.800 C 1.297 Z: 6 5.698 1.777 0.505 0.446 1.000 0.600 CA 1.007 5 residues pruned to eliminate duplicates Z: 6 3.909 1.905 0.221 0.378 0.600 0.400 C 1.427 6 residues pruned to eliminate duplicates Z: 48 30.900 2.021 0.686 0.399 0.936 0.532 CB 1.572 48 residues pruned to eliminate duplicates Z: 44 25.890 1.964 0.529 0.422 0.977 0.605 CB 1.459 44 residues pruned to eliminate duplicates Z: 41 27.338 1.944 0.702 0.408 0.925 0.600 CB 1.556 41 residues pruned to eliminate duplicates Z: 33 26.886 2.003 0.595 0.488 1.000 0.781 CB 1.506 33 residues pruned to eliminate duplicates Z: 39 23.395 1.966 0.469 0.429 1.000 0.553 CB 1.415 39 residues pruned to eliminate duplicates Z: 34 29.793 1.980 0.672 0.504 0.970 0.606 CB 1.609 34 residues pruned to eliminate duplicates Z: 45 24.280 1.948 0.453 0.426 0.955 0.523 CB 1.463 45 residues pruned to eliminate duplicates Z: 45 25.625 1.959 0.482 0.415 1.000 0.500 CB 1.454 45 residues pruned to eliminate duplicates Z: 16 26.189 2.197 0.795 0.566 0.867 0.733 C 1.856 16 residues pruned to eliminate duplicates Z: 42 27.058 2.010 0.531 0.448 0.976 0.610 CB 1.486 42 residues pruned to eliminate duplicates Z: 14 16.625 2.189 0.752 0.340 0.769 0.462 CB 1.861 14 residues pruned to eliminate duplicates Z: 49 32.106 2.025 0.649 0.430 0.958 0.604 CB 1.558 49 residues pruned to eliminate duplicates Z: 12 12.655 1.802 0.740 0.536 0.818 0.636 C 1.436 12 residues pruned to eliminate duplicates Z: 20 27.272 2.091 0.841 0.505 0.895 0.579 C 1.808 20 residues pruned to eliminate duplicates Z: 15 18.865 2.109 0.857 0.458 0.786 0.643 CA 1.710 15 residues pruned to eliminate duplicates Z: 17 22.741 2.064 0.835 0.459 0.875 0.500 CA 1.789 17 residues pruned to eliminate duplicates Z: 9 18.848 2.120 0.903 0.520 0.875 0.625 CA 1.851 9 residues pruned to eliminate duplicates Z: 51 31.921 2.025 0.619 0.441 0.980 0.620 CB 1.494 51 residues pruned to eliminate duplicates Z: 50 33.271 2.029 0.675 0.438 0.959 0.633 CB 1.554 50 residues pruned to eliminate duplicates Z: 9 9.341 1.847 0.795 0.476 0.750 0.750 N 1.362 9 residues pruned to eliminate duplicates Z: 6 5.328 1.533 0.419 0.488 1.000 0.600 CB 1.108 6 residues pruned to eliminate duplicates Z: 6 3.561 1.468 0.252 0.406 0.800 0.400 CA 1.195 6 residues pruned to eliminate duplicates Z: 26 12.499 1.596 0.564 0.499 0.920 0.640 CB 1.089 25 residues pruned to eliminate duplicates Z: 6 6.049 1.576 1.168 0.299 0.800 0.800 CB 1.238 6 residues pruned to eliminate duplicates Z: 23 20.627 2.046 0.931 0.455 0.864 0.682 CB 1.349 27 residues pruned to eliminate duplicates Z: 6 3.739 1.494 0.485 0.345 1.000 0.800 CB 0.892 6 residues pruned to eliminate duplicates Z: 21 20.706 2.101 0.758 0.453 0.900 0.700 CB 1.461 22 residues pruned to eliminate duplicates Z: 6 3.634 1.892 0.914 0.101 0.600 0.200 CA 1.244 6 residues pruned to eliminate duplicates Z: 10 20.360 2.155 1.080 0.546 0.889 0.778 CB 1.628 10 residues pruned to eliminate duplicates Z: 16 14.996 1.866 0.957 0.491 0.933 0.667 CB 1.147 10 residues pruned to eliminate duplicates Z: 6 8.066 1.688 1.050 0.486 0.800 0.800 CA 1.321 6 residues pruned to eliminate duplicates Z: 27 19.187 1.921 0.934 0.477 0.885 0.692 CB 1.172 27 residues pruned to eliminate duplicates 157 residues left after pruning, divided into chains as follows: A: 53 B: 32 C: 30 D: 14 E: 28 CC for partial structure against native data = 34.98 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.487, Connect. = 0.785 for dens.mod. cycle 1 = 0.300, Contrast = 0.554, Connect. = 0.807 for dens.mod. cycle 2 = 0.300, Contrast = 0.665, Connect. = 0.836 for dens.mod. cycle 3 = 0.300, Contrast = 0.667, Connect. = 0.838 for dens.mod. cycle 4 = 0.300, Contrast = 0.677, Connect. = 0.840 for dens.mod. cycle 5 = 0.300, Contrast = 0.681, Connect. = 0.842 for dens.mod. cycle 6 = 0.300, Contrast = 0.687, Connect. = 0.843 for dens.mod. cycle 7 = 0.300, Contrast = 0.689, Connect. = 0.844 for dens.mod. cycle 8 TimeTaking 52.97