null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:09:17 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: ./2ilb-1.6-parrot-noncs/2ilb-1.6-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2ilb-1.6-parrot-noncs/2ilb-1.6-parrot-noncs.ins Phases from ./2ilb-1.6-parrot-noncs/2ilb-1.6-parrot-noncs.phi Native data from ./2ilb-1.6-parrot-noncs/2ilb-1.6-parrot-noncs.hkl Listing output to ./2ilb-1.6-parrot-noncs/2ilb-1.6-parrot-noncs.lst Phases output to ./2ilb-1.6-parrot-noncs/2ilb-1.6-parrot-noncs.phs Poly-Ala trace output to ./2ilb-1.6-parrot-noncs/2ilb-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 1 2 1 Allowed origin shift code: 3 13886 Reflections read from file ./2ilb-1.6-parrot-noncs/2ilb-1.6-parrot-noncs.phi 13886 Reflections read from file ./2ilb-1.6-parrot-noncs/2ilb-1.6-parrot-noncs.hkl 13886 Unique data, highest resolution = 1.600 Angstroms Anisotropic scaling: intensities multiplied by 0.000241h^2 +0.000031k^2 -0.000265l^2 +0.000000kl +0.000555hl +0.000000hk 92 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 31 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 40 Extra Fourier layers will be generated <|E^2-1|> = 0.624 ** -f missing ?? ** = 0.280, Contrast = 0.067, Connect. = 0.594 for dens.mod. cycle 1 = 0.294, Contrast = 0.171, Connect. = 0.594 for dens.mod. cycle 2 = 0.300, Contrast = 0.333, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.426, Connect. = 0.741 for dens.mod. cycle 4 = 0.300, Contrast = 0.486, Connect. = 0.763 for dens.mod. cycle 5 = 0.300, Contrast = 0.525, Connect. = 0.778 for dens.mod. cycle 6 = 0.300, Contrast = 0.549, Connect. = 0.785 for dens.mod. cycle 7 = 0.300, Contrast = 0.566, Connect. = 0.791 for dens.mod. cycle 8 = 0.300, Contrast = 0.577, Connect. = 0.795 for dens.mod. cycle 9 = 0.300, Contrast = 0.587, Connect. = 0.798 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 854 peaks > 0.5 sigma used to seed fragment search Space for about 118 unique residues taking solvent into account 123 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 11.757 1.831 0.788 0.518 0.833 0.583 CB 1.223 B: 13 14.399 1.905 0.581 0.602 0.917 0.500 CB 1.367 13 residues pruned to eliminate duplicates C: 41 19.627 1.866 0.770 0.459 0.850 0.550 CB 1.153 14 residues pruned to eliminate duplicates D: 17 8.926 1.956 0.439 0.372 0.812 0.562 CB 1.119 E: 18 13.361 1.892 0.562 0.601 0.941 0.647 CB 1.058 F: 9 11.075 1.736 0.586 0.569 1.000 0.625 CA 1.331 6 residues pruned to eliminate duplicates G: 12 10.044 1.788 0.705 0.463 0.818 0.364 CB 1.261 12 residues pruned to eliminate duplicates H: 12 11.496 1.898 0.629 0.447 0.909 0.545 CB 1.301 15 residues pruned to eliminate duplicates I: 30 14.443 1.742 0.580 0.487 0.897 0.552 CB 1.102 24 residues pruned to eliminate duplicates J: 20 15.653 1.926 0.766 0.497 0.842 0.526 CB 1.258 20 residues pruned to eliminate duplicates K: 18 12.018 1.831 0.533 0.424 0.882 0.529 CB 1.274 18 residues pruned to eliminate duplicates L: 32 13.733 1.868 0.457 0.411 0.903 0.581 CB 1.101 17 residues pruned to eliminate duplicates M: 7 12.429 1.861 0.698 0.669 1.000 0.833 CA 1.373 7 residues pruned to eliminate duplicates N: 13 8.761 1.652 0.674 0.353 1.000 0.500 CB 1.072 13 residues pruned to eliminate duplicates O: 20 12.570 1.768 0.715 0.439 0.842 0.526 CB 1.202 24 residues pruned to eliminate duplicates P: 12 10.736 1.852 0.626 0.338 0.909 0.636 CA 1.411 7 residues pruned to eliminate duplicates Q: 16 7.955 1.750 0.431 0.334 0.933 0.400 CB 1.054 16 residues pruned to eliminate duplicates R: 18 14.894 1.875 0.630 0.635 0.941 0.765 CB 1.107 18 residues pruned to eliminate duplicates S: 18 12.680 1.914 0.497 0.620 0.941 0.706 CB 1.018 18 residues pruned to eliminate duplicates T: 19 14.451 1.958 0.623 0.589 0.944 0.722 CB 1.043 18 residues pruned to eliminate duplicates U: 34 15.148 1.809 0.571 0.436 0.909 0.667 CB 1.090 34 residues pruned to eliminate duplicates V: 6 6.078 1.600 0.765 0.630 0.800 0.800 CB 1.065 6 residues pruned to eliminate duplicates W: 10 13.634 1.893 0.424 0.716 1.000 0.667 CB 1.387 10 residues pruned to eliminate duplicates X: 30 15.599 1.869 0.668 0.495 0.862 0.517 CB 1.083 64 residues pruned to eliminate duplicates Y: 19 11.069 1.913 0.481 0.495 0.889 0.722 CB 1.041 Z: 12 7.908 1.684 0.676 0.318 0.818 0.545 CB 1.262 12 residues pruned to eliminate duplicates Z: 6 5.729 1.763 0.745 0.662 0.800 0.800 CB 0.896 6 residues pruned to eliminate duplicates Z: 19 9.837 1.861 0.585 0.567 0.833 0.611 CB 0.884 17 residues pruned to eliminate duplicates Z: 9 8.023 1.683 0.570 0.461 0.875 0.625 CB 1.277 9 residues pruned to eliminate duplicates Z: 33 18.305 1.874 0.882 0.494 0.812 0.500 CB 1.136 33 residues pruned to eliminate duplicates Z: 6 8.120 1.753 0.810 0.683 0.800 0.800 CB 1.210 6 residues pruned to eliminate duplicates Z: 23 11.160 1.782 0.699 0.366 0.773 0.545 CB 1.175 23 residues pruned to eliminate duplicates Z: 12 12.371 1.854 0.368 0.592 1.000 0.455 CB 1.347 12 residues pruned to eliminate duplicates Z: 15 9.322 1.670 0.767 0.470 0.714 0.571 CB 1.218 15 residues pruned to eliminate duplicates Z: 7 3.680 1.468 0.176 0.435 1.000 0.500 CB 0.931 Z: 39 14.400 1.738 0.637 0.439 0.947 0.711 CB 0.923 21 residues pruned to eliminate duplicates Z: 10 10.738 1.799 0.507 0.662 0.889 0.778 CB 1.279 10 residues pruned to eliminate duplicates Z: 22 17.401 1.925 0.728 0.548 0.905 0.667 CB 1.204 22 residues pruned to eliminate duplicates Z: 7 7.216 1.758 1.465 0.702 0.833 0.833 CB 0.679 7 residues pruned to eliminate duplicates Z: 10 5.330 1.579 0.678 0.322 0.667 0.444 C 1.224 10 residues pruned to eliminate duplicates Z: 27 10.794 1.780 0.558 0.523 0.769 0.462 CB 0.970 27 residues pruned to eliminate duplicates Z: 6 2.323 1.449 0.496 0.470 0.800 0.400 CB 0.618 6 residues pruned to eliminate duplicates Z: 23 8.063 1.651 0.378 0.361 0.864 0.273 CB 1.017 23 residues pruned to eliminate duplicates Z: 19 10.010 1.838 0.328 0.509 0.944 0.500 CB 1.013 19 residues pruned to eliminate duplicates Z: 8 4.503 1.605 0.677 0.472 0.714 0.571 CB 0.911 8 residues pruned to eliminate duplicates Z: 7 2.589 1.502 0.185 0.675 0.833 0.500 CB 0.606 Z: 23 12.903 1.843 0.486 0.467 0.955 0.591 CB 1.088 23 residues pruned to eliminate duplicates Z: 9 10.585 1.913 0.194 0.677 1.000 0.875 CA 1.391 9 residues pruned to eliminate duplicates Z: 8 2.884 1.641 0.534 0.398 0.571 0.429 CB 0.843 8 residues pruned to eliminate duplicates Z: 6 4.704 1.433 0.570 0.672 0.800 0.800 CB 0.997 6 residues pruned to eliminate duplicates Z: 13 6.609 1.446 0.371 0.507 0.917 0.417 CB 1.043 13 residues pruned to eliminate duplicates Z: 35 13.692 1.848 0.563 0.437 0.735 0.441 CB 1.180 35 residues pruned to eliminate duplicates Z: 14 9.178 1.634 0.639 0.342 0.923 0.615 CB 1.223 18 residues pruned to eliminate duplicates Z: 7 4.111 1.633 0.180 0.644 1.000 0.500 CB 0.762 7 residues pruned to eliminate duplicates Z: 6 2.808 1.445 0.368 0.337 0.600 0.400 CA 1.265 Z: 11 9.675 1.620 0.896 0.463 0.900 0.600 CB 1.149 11 residues pruned to eliminate duplicates Z: 28 13.419 1.871 0.621 0.427 0.815 0.481 CB 1.127 28 residues pruned to eliminate duplicates Z: 14 6.784 1.933 0.509 0.310 0.692 0.385 CB 1.151 14 residues pruned to eliminate duplicates 103 residues left after pruning, divided into chains as follows: A: 62 B: 34 C: 7 CC for partial structure against native data = 29.40 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.344, Connect. = 0.745 for dens.mod. cycle 1 = 0.300, Contrast = 0.404, Connect. = 0.762 for dens.mod. cycle 2 = 0.300, Contrast = 0.488, Connect. = 0.794 for dens.mod. cycle 3 = 0.300, Contrast = 0.501, Connect. = 0.798 for dens.mod. cycle 4 = 0.300, Contrast = 0.518, Connect. = 0.801 for dens.mod. cycle 5 = 0.300, Contrast = 0.528, Connect. = 0.803 for dens.mod. cycle 6 = 0.300, Contrast = 0.541, Connect. = 0.805 for dens.mod. cycle 7 = 0.300, Contrast = 0.550, Connect. = 0.806 for dens.mod. cycle 8 = 0.300, Contrast = 0.560, Connect. = 0.807 for dens.mod. cycle 9 = 0.300, Contrast = 0.566, Connect. = 0.808 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 857 peaks > 0.5 sigma used to seed fragment search Space for about 118 unique residues taking solvent into account 158 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 26 20.485 2.048 0.717 0.542 0.840 0.640 CB 1.331 B: 34 14.298 2.002 0.371 0.324 0.879 0.455 CB 1.253 C: 18 21.373 2.132 0.900 0.512 0.765 0.471 CA 1.653 16 residues pruned to eliminate duplicates D: 53 33.558 2.111 0.691 0.464 0.885 0.635 CB 1.528 28 residues pruned to eliminate duplicates E: 15 13.190 2.044 0.490 0.485 0.857 0.786 CB 1.370 15 residues pruned to eliminate duplicates F: 25 9.723 1.975 0.428 0.293 0.792 0.500 CB 1.121 18 residues pruned to eliminate duplicates G: 6 14.746 2.069 1.269 0.718 0.800 0.800 CA 1.442 6 residues pruned to eliminate duplicates H: 31 20.118 2.063 0.423 0.383 0.933 0.600 CB 1.519 31 residues pruned to eliminate duplicates I: 13 15.882 2.055 0.590 0.522 0.917 0.500 CB 1.499 13 residues pruned to eliminate duplicates J: 16 15.104 1.946 0.607 0.488 0.933 0.600 CA 1.353 16 residues pruned to eliminate duplicates K: 9 10.673 1.995 0.525 0.375 1.000 0.625 CA 1.417 9 residues pruned to eliminate duplicates L: 6 11.605 2.172 0.855 0.619 0.800 0.600 CA 1.438 6 residues pruned to eliminate duplicates M: 18 12.496 1.923 0.606 0.505 0.824 0.529 CB 1.186 18 residues pruned to eliminate duplicates N: 23 15.778 1.902 0.580 0.499 0.955 0.727 CB 1.174 23 residues pruned to eliminate duplicates O: 30 25.911 2.055 0.779 0.500 0.862 0.690 CB 1.527 22 residues pruned to eliminate duplicates P: 14 14.532 2.025 0.404 0.561 0.923 0.692 CB 1.447 14 residues pruned to eliminate duplicates Q: 9 10.771 1.944 0.379 0.532 1.000 0.625 CA 1.376 9 residues pruned to eliminate duplicates R: 35 18.035 1.970 0.458 0.396 0.912 0.588 CB 1.318 34 residues pruned to eliminate duplicates S: 20 6.723 1.801 0.407 0.202 0.684 0.316 CB 1.266 55 residues pruned to eliminate duplicates T: 13 13.029 1.864 0.686 0.636 0.917 0.583 CA 1.150 13 residues pruned to eliminate duplicates U: 22 24.849 2.132 0.862 0.551 0.857 0.571 CB 1.517 22 residues pruned to eliminate duplicates V: 18 13.821 2.009 0.475 0.590 0.882 0.588 CB 1.177 W: 20 12.854 1.996 0.407 0.390 0.895 0.684 CB 1.319 20 residues pruned to eliminate duplicates X: 32 28.908 2.118 0.712 0.509 0.903 0.645 CB 1.571 32 residues pruned to eliminate duplicates Y: 12 14.918 2.102 0.432 0.692 0.909 0.818 CB 1.379 13 residues pruned to eliminate duplicates Z: 22 16.015 2.012 0.871 0.406 0.810 0.476 CB 1.265 22 residues pruned to eliminate duplicates Z: 30 21.965 2.101 0.441 0.486 0.897 0.517 CB 1.524 20 residues pruned to eliminate duplicates Z: 12 12.107 2.011 0.730 0.510 0.909 0.545 CA 1.143 12 residues pruned to eliminate duplicates Z: 8 7.934 1.980 0.510 0.510 0.857 0.714 CA 1.159 8 residues pruned to eliminate duplicates Z: 8 10.660 2.080 0.010 0.675 1.000 0.571 CA 1.633 8 residues pruned to eliminate duplicates Z: 38 27.860 2.064 0.544 0.510 0.919 0.541 CA 1.548 38 residues pruned to eliminate duplicates Z: 39 25.942 2.093 0.698 0.402 0.921 0.526 CB 1.426 8 residues pruned to eliminate duplicates Z: 67 31.117 2.050 0.703 0.409 0.848 0.500 CB 1.423 67 residues pruned to eliminate duplicates Z: 7 7.588 2.051 0.516 0.518 0.833 0.667 CA 1.174 Z: 18 15.410 2.144 0.512 0.593 0.824 0.706 CB 1.280 19 residues pruned to eliminate duplicates Z: 13 12.883 1.940 0.603 0.576 0.917 0.750 CB 1.212 13 residues pruned to eliminate duplicates Z: 31 19.885 2.012 0.537 0.504 0.867 0.667 CB 1.348 31 residues pruned to eliminate duplicates Z: 6 13.882 2.108 0.745 0.802 1.000 1.000 CA 1.297 6 residues pruned to eliminate duplicates Z: 43 31.820 2.133 0.748 0.467 0.905 0.667 CB 1.505 43 residues pruned to eliminate duplicates Z: 7 3.782 1.693 0.513 0.449 0.833 0.500 CB 0.762 Z: 30 18.683 2.090 0.724 0.454 0.724 0.586 CB 1.394 30 residues pruned to eliminate duplicates Z: 17 11.096 1.916 0.531 0.401 0.750 0.562 CB 1.400 17 residues pruned to eliminate duplicates Z: 24 23.064 1.988 0.961 0.482 0.783 0.522 CB 1.605 24 residues pruned to eliminate duplicates Z: 12 6.802 2.015 0.162 0.209 0.818 0.545 CB 1.509 7 residues pruned to eliminate duplicates Z: 39 24.089 1.997 0.529 0.466 0.895 0.500 CB 1.480 39 residues pruned to eliminate duplicates Z: 33 18.659 2.044 0.401 0.472 0.938 0.719 CB 1.264 28 residues pruned to eliminate duplicates Z: 7 11.904 1.886 0.863 0.660 0.833 0.833 CA 1.431 7 residues pruned to eliminate duplicates Z: 10 3.197 1.629 0.496 0.355 0.667 0.333 CB 0.768 8 residues pruned to eliminate duplicates Z: 36 20.364 1.907 0.829 0.428 0.829 0.486 CB 1.283 36 residues pruned to eliminate duplicates Z: 19 10.585 1.860 0.360 0.350 0.944 0.556 CB 1.228 19 residues pruned to eliminate duplicates Z: 33 14.515 1.952 0.299 0.413 0.906 0.531 CB 1.223 33 residues pruned to eliminate duplicates Z: 22 12.710 1.916 0.484 0.575 0.857 0.524 CB 1.059 22 residues pruned to eliminate duplicates Z: 33 28.002 2.082 0.816 0.582 0.906 0.656 CB 1.335 33 residues pruned to eliminate duplicates Z: 30 18.949 1.966 0.900 0.340 0.793 0.414 CA 1.414 30 residues pruned to eliminate duplicates Z: 27 27.289 2.151 1.037 0.487 0.846 0.654 CB 1.462 27 residues pruned to eliminate duplicates Z: 34 21.974 2.013 0.687 0.437 0.818 0.576 CB 1.469 34 residues pruned to eliminate duplicates Z: 15 9.143 1.877 0.348 0.282 0.929 0.571 CB 1.331 15 residues pruned to eliminate duplicates Z: 21 14.445 1.913 0.376 0.427 0.950 0.650 CB 1.394 21 residues pruned to eliminate duplicates Z: 8 3.151 1.621 0.068 0.609 0.714 0.714 CB 0.869 Z: 11 12.693 1.727 0.796 0.577 0.800 0.500 CB 1.501 11 residues pruned to eliminate duplicates Z: 29 24.086 2.062 0.453 0.504 0.964 0.679 CB 1.570 29 residues pruned to eliminate duplicates Z: 41 26.419 2.034 0.775 0.477 0.875 0.650 CB 1.353 41 residues pruned to eliminate duplicates Z: 14 10.092 1.995 0.361 0.515 0.846 0.615 CB 1.201 14 residues pruned to eliminate duplicates Z: 36 19.503 2.006 0.604 0.428 0.829 0.629 CB 1.332 36 residues pruned to eliminate duplicates Z: 43 23.686 1.966 0.723 0.353 0.881 0.452 CB 1.437 43 residues pruned to eliminate duplicates Z: 30 27.187 2.083 0.802 0.568 0.862 0.655 CB 1.462 30 residues pruned to eliminate duplicates Z: 11 14.941 1.902 0.492 0.677 1.000 0.800 CA 1.414 11 residues pruned to eliminate duplicates Z: 13 11.867 2.008 0.377 0.529 1.000 0.500 CB 1.204 13 residues pruned to eliminate duplicates Z: 23 21.478 2.022 0.796 0.471 0.864 0.455 CB 1.503 23 residues pruned to eliminate duplicates Z: 36 25.887 2.065 0.670 0.411 0.886 0.514 CB 1.573 36 residues pruned to eliminate duplicates Z: 30 26.691 2.070 0.704 0.553 0.931 0.690 CB 1.434 30 residues pruned to eliminate duplicates Z: 9 6.687 1.686 0.501 0.598 1.000 0.625 CB 0.851 8 residues pruned to eliminate duplicates Z: 11 11.397 1.940 0.724 0.406 0.900 0.500 CA 1.321 11 residues pruned to eliminate duplicates Z: 14 10.583 1.952 0.566 0.372 0.923 0.538 CA 1.193 14 residues pruned to eliminate duplicates Z: 24 13.948 1.956 0.529 0.378 0.870 0.522 CB 1.273 24 residues pruned to eliminate duplicates Z: 7 3.022 1.397 1.046 0.499 0.667 0.667 CB 0.648 7 residues pruned to eliminate duplicates Z: 47 26.453 2.066 0.752 0.416 0.870 0.565 CB 1.353 54 residues pruned to eliminate duplicates Z: 17 9.953 1.896 0.327 0.338 0.938 0.500 CB 1.259 17 residues pruned to eliminate duplicates Z: 24 14.424 2.015 0.644 0.459 0.826 0.522 CB 1.145 24 residues pruned to eliminate duplicates Z: 19 12.731 2.063 0.453 0.486 0.833 0.611 CB 1.218 19 residues pruned to eliminate duplicates Z: 18 11.049 1.707 0.516 0.429 0.824 0.588 CB 1.354 18 residues pruned to eliminate duplicates Z: 6 2.650 1.542 0.407 0.470 0.800 0.600 CB 0.704 6 residues pruned to eliminate duplicates Z: 29 12.912 1.833 0.625 0.373 0.786 0.464 CB 1.194 29 residues pruned to eliminate duplicates Z: 19 7.243 1.753 0.337 0.347 0.778 0.389 CB 1.106 19 residues pruned to eliminate duplicates Z: 41 18.413 2.055 0.486 0.397 0.850 0.525 CB 1.251 41 residues pruned to eliminate duplicates Z: 9 7.548 2.015 0.173 0.331 1.000 0.625 CB 1.359 9 residues pruned to eliminate duplicates Z: 43 21.777 1.935 0.475 0.435 0.881 0.619 CB 1.429 43 residues pruned to eliminate duplicates Z: 22 19.287 2.018 0.688 0.523 0.810 0.524 CB 1.492 22 residues pruned to eliminate duplicates Z: 13 10.204 1.849 0.533 0.373 0.917 0.417 CB 1.299 13 residues pruned to eliminate duplicates Z: 39 21.958 1.993 0.479 0.434 0.895 0.579 CB 1.446 39 residues pruned to eliminate duplicates Z: 26 22.267 1.992 0.774 0.463 0.880 0.680 CB 1.488 26 residues pruned to eliminate duplicates Z: 10 3.642 1.660 0.126 0.382 0.778 0.667 CB 0.947 10 residues pruned to eliminate duplicates Z: 13 7.057 1.721 0.547 0.388 0.833 0.417 CB 1.034 13 residues pruned to eliminate duplicates Z: 57 36.613 2.094 0.750 0.477 0.929 0.571 CB 1.472 57 residues pruned to eliminate duplicates Z: 23 12.988 1.808 0.583 0.396 0.864 0.682 CB 1.250 23 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 8.395 1.693 0.692 0.271 0.909 0.182 CB 1.261 12 residues pruned to eliminate duplicates Z: 13 6.283 1.734 0.424 0.152 0.750 0.333 CA 1.501 13 residues pruned to eliminate duplicates Z: 16 10.377 2.040 0.357 0.377 0.867 0.400 CB 1.274 16 residues pruned to eliminate duplicates Z: 24 13.413 1.998 0.494 0.291 0.870 0.522 CB 1.362 24 residues pruned to eliminate duplicates Z: 36 23.331 2.102 0.550 0.445 0.914 0.514 CB 1.401 36 residues pruned to eliminate duplicates Z: 16 9.008 1.853 0.488 0.250 0.800 0.467 CA 1.405 16 residues pruned to eliminate duplicates Z: 13 16.477 2.126 0.743 0.427 1.000 0.583 CA 1.384 13 residues pruned to eliminate duplicates Z: 20 17.440 1.985 0.799 0.360 0.842 0.526 CA 1.547 16 residues pruned to eliminate duplicates Z: 6 4.003 1.706 0.265 0.479 0.800 0.800 CA 1.059 Z: 6 3.515 1.435 0.407 0.380 1.000 0.200 CA 0.884 6 residues pruned to eliminate duplicates Z: 6 3.091 1.384 0.069 0.297 1.000 0.000 CB 1.171 Z: 7 2.866 1.476 0.383 0.395 0.667 0.167 CA 0.961 7 residues pruned to eliminate duplicates Z: 50 33.571 2.109 0.796 0.442 0.898 0.633 CB 1.497 50 residues pruned to eliminate duplicates Z: 37 22.663 2.030 0.767 0.450 0.806 0.528 CB 1.375 37 residues pruned to eliminate duplicates Z: 24 12.810 1.825 0.482 0.332 0.870 0.435 CA 1.365 24 residues pruned to eliminate duplicates Z: 22 21.767 2.062 0.800 0.428 0.857 0.571 CA 1.608 22 residues pruned to eliminate duplicates Z: 29 20.681 1.947 0.773 0.438 0.821 0.464 CB 1.469 29 residues pruned to eliminate duplicates Z: 28 24.899 2.140 0.739 0.466 0.852 0.556 CB 1.564 28 residues pruned to eliminate duplicates Z: 22 21.504 2.037 0.743 0.499 0.952 0.667 CB 1.389 22 residues pruned to eliminate duplicates Z: 56 29.022 2.062 0.732 0.414 0.836 0.527 CB 1.433 56 residues pruned to eliminate duplicates Z: 32 18.328 1.970 0.736 0.408 0.774 0.484 CB 1.370 32 residues pruned to eliminate duplicates Z: 37 24.228 2.078 0.770 0.460 0.833 0.500 CB 1.374 37 residues pruned to eliminate duplicates Z: 33 25.206 2.120 0.527 0.475 0.906 0.656 CB 1.557 33 residues pruned to eliminate duplicates Z: 16 9.129 1.927 0.266 0.328 0.867 0.400 CB 1.347 16 residues pruned to eliminate duplicates Z: 32 26.518 2.080 0.527 0.464 0.968 0.645 CB 1.607 32 residues pruned to eliminate duplicates Z: 43 28.448 2.056 0.716 0.444 0.905 0.571 CB 1.456 43 residues pruned to eliminate duplicates Z: 54 31.428 2.111 0.584 0.443 0.906 0.547 CB 1.511 54 residues pruned to eliminate duplicates Z: 45 27.561 2.094 0.498 0.459 0.932 0.614 CB 1.483 45 residues pruned to eliminate duplicates Z: 56 28.799 2.046 0.696 0.411 0.873 0.545 CB 1.407 56 residues pruned to eliminate duplicates Z: 44 27.408 2.099 0.625 0.440 0.884 0.581 CB 1.475 44 residues pruned to eliminate duplicates Z: 36 29.550 2.084 0.690 0.489 0.914 0.571 CB 1.569 36 residues pruned to eliminate duplicates Z: 42 28.939 2.073 0.644 0.454 0.927 0.537 CB 1.500 42 residues pruned to eliminate duplicates Z: 40 29.990 2.060 0.701 0.524 0.897 0.590 CB 1.492 40 residues pruned to eliminate duplicates Z: 53 29.820 2.072 0.621 0.470 0.846 0.577 CB 1.500 53 residues pruned to eliminate duplicates Z: 36 27.021 2.066 0.548 0.478 0.914 0.600 CB 1.597 45 residues pruned to eliminate duplicates Z: 6 3.200 1.576 0.838 0.470 1.000 0.800 CA 0.509 Z: 6 2.558 1.460 0.431 0.297 0.800 0.600 CB 0.859 6 residues pruned to eliminate duplicates Z: 14 8.952 2.029 0.404 0.251 0.846 0.538 CB 1.371 14 residues pruned to eliminate duplicates Z: 14 10.362 1.964 0.463 0.280 0.923 0.538 CB 1.389 14 residues pruned to eliminate duplicates Z: 18 10.085 1.974 0.296 0.321 0.882 0.471 CB 1.320 18 residues pruned to eliminate duplicates Z: 33 18.972 2.065 0.513 0.442 0.875 0.625 CB 1.302 33 residues pruned to eliminate duplicates Z: 12 10.941 2.057 0.494 0.229 1.000 0.545 CB 1.473 12 residues pruned to eliminate duplicates Z: 19 11.402 1.933 0.475 0.329 0.889 0.667 CB 1.279 19 residues pruned to eliminate duplicates Z: 14 8.381 1.967 0.380 0.239 0.846 0.538 CB 1.369 14 residues pruned to eliminate duplicates Z: 14 11.246 2.016 0.590 0.272 0.923 0.538 CB 1.366 14 residues pruned to eliminate duplicates Z: 14 10.467 2.001 0.570 0.279 0.846 0.538 CB 1.402 22 residues pruned to eliminate duplicates Z: 6 5.421 1.630 0.790 0.373 0.800 0.400 CA 1.190 6 residues pruned to eliminate duplicates Z: 21 15.148 2.010 0.727 0.507 0.850 0.600 CB 1.140 21 residues pruned to eliminate duplicates Z: 21 16.976 2.077 0.522 0.532 0.950 0.700 CB 1.225 21 residues pruned to eliminate duplicates Z: 16 21.045 2.121 0.665 0.637 1.000 0.867 CB 1.353 16 residues pruned to eliminate duplicates Z: 25 14.553 1.962 0.401 0.487 0.917 0.583 CB 1.195 25 residues pruned to eliminate duplicates Z: 18 15.393 2.117 0.542 0.586 0.824 0.647 CB 1.279 18 residues pruned to eliminate duplicates Z: 18 14.926 2.033 0.486 0.533 0.941 0.588 CB 1.232 18 residues pruned to eliminate duplicates Z: 17 17.703 2.061 0.571 0.635 0.938 0.750 CB 1.285 17 residues pruned to eliminate duplicates Z: 35 18.875 2.014 0.456 0.426 0.941 0.588 CB 1.266 35 residues pruned to eliminate duplicates Z: 21 18.108 2.057 0.535 0.569 0.950 0.550 CB 1.262 21 residues pruned to eliminate duplicates Z: 17 16.709 2.117 0.513 0.601 0.938 0.562 CB 1.264 17 residues pruned to eliminate duplicates Z: 51 21.234 2.028 0.511 0.350 0.860 0.440 CB 1.341 51 residues pruned to eliminate duplicates Z: 6 4.394 1.628 0.410 0.447 1.000 0.400 CB 0.903 6 residues pruned to eliminate duplicates Z: 7 4.648 1.878 0.119 0.628 0.833 0.500 CB 0.961 7 residues pruned to eliminate duplicates Z: 8 5.718 1.643 0.281 0.555 0.857 0.571 CB 1.135 8 residues pruned to eliminate duplicates Z: 9 6.291 1.554 0.534 0.565 0.875 0.625 CB 1.001 8 residues pruned to eliminate duplicates 101 residues left after pruning, divided into chains as follows: A: 51 B: 29 C: 13 D: 8 CC for partial structure against native data = 31.08 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.330, Connect. = 0.749 for dens.mod. cycle 1 = 0.300, Contrast = 0.377, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.462, Connect. = 0.796 for dens.mod. cycle 3 = 0.300, Contrast = 0.477, Connect. = 0.798 for dens.mod. cycle 4 = 0.300, Contrast = 0.495, Connect. = 0.801 for dens.mod. cycle 5 = 0.300, Contrast = 0.508, Connect. = 0.803 for dens.mod. cycle 6 = 0.300, Contrast = 0.520, Connect. = 0.805 for dens.mod. cycle 7 = 0.300, Contrast = 0.531, Connect. = 0.807 for dens.mod. cycle 8 = 0.300, Contrast = 0.540, Connect. = 0.807 for dens.mod. cycle 9 = 0.300, Contrast = 0.548, Connect. = 0.808 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 852 peaks > 0.5 sigma used to seed fragment search Space for about 118 unique residues taking solvent into account 156 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 27 14.523 1.998 0.344 0.452 0.808 0.538 CB 1.380 B: 30 25.265 2.088 0.921 0.465 0.828 0.586 CB 1.465 C: 24 19.131 2.042 0.646 0.436 0.870 0.435 CB 1.457 23 residues pruned to eliminate duplicates D: 6 7.067 2.053 0.882 0.487 0.800 0.800 CA 1.036 E: 17 16.721 2.093 0.513 0.592 0.875 0.688 CB 1.381 12 residues pruned to eliminate duplicates F: 29 21.008 2.090 0.432 0.459 0.964 0.679 CB 1.434 27 residues pruned to eliminate duplicates G: 34 22.098 2.099 0.420 0.487 0.970 0.667 CB 1.348 34 residues pruned to eliminate duplicates H: 10 10.106 1.983 0.633 0.401 0.889 0.444 CB 1.299 I: 23 21.431 2.061 0.770 0.486 0.818 0.591 CB 1.552 23 residues pruned to eliminate duplicates J: 34 18.521 2.077 0.415 0.450 0.879 0.667 CB 1.314 34 residues pruned to eliminate duplicates K: 48 26.076 1.974 0.680 0.359 0.851 0.596 CA 1.568 47 residues pruned to eliminate duplicates L: 30 20.140 2.028 0.411 0.475 0.897 0.586 CB 1.494 14 residues pruned to eliminate duplicates M: 12 15.823 2.208 0.543 0.386 1.000 0.455 CA 1.580 12 residues pruned to eliminate duplicates N: 38 18.598 1.997 0.454 0.435 0.865 0.514 CB 1.302 48 residues pruned to eliminate duplicates O: 19 17.929 1.897 0.795 0.454 0.889 0.667 CA 1.464 19 residues pruned to eliminate duplicates P: 27 17.979 2.000 0.879 0.342 0.846 0.615 CB 1.317 27 residues pruned to eliminate duplicates Q: 11 10.202 2.051 0.644 0.346 0.900 0.600 CB 1.256 11 residues pruned to eliminate duplicates R: 17 19.625 2.179 0.455 0.616 0.875 0.750 CB 1.584 17 residues pruned to eliminate duplicates S: 29 16.351 2.113 0.293 0.421 0.929 0.571 CB 1.322 29 residues pruned to eliminate duplicates T: 46 20.412 2.090 0.384 0.389 0.911 0.533 CB 1.299 46 residues pruned to eliminate duplicates U: 13 8.643 2.046 0.633 0.334 0.750 0.417 CB 1.194 13 residues pruned to eliminate duplicates V: 8 4.043 1.757 0.453 0.445 0.714 0.429 CB 0.886 8 residues pruned to eliminate duplicates W: 34 19.509 2.111 0.426 0.459 0.879 0.606 CB 1.338 34 residues pruned to eliminate duplicates X: 6 7.852 1.898 0.470 0.611 1.000 0.800 CA 1.133 7 residues pruned to eliminate duplicates Y: 28 21.548 2.094 0.534 0.434 0.889 0.593 CB 1.556 28 residues pruned to eliminate duplicates Z: 20 18.290 2.102 0.877 0.497 0.789 0.684 CB 1.351 20 residues pruned to eliminate duplicates Z: 22 17.363 1.992 0.771 0.413 0.810 0.429 CB 1.453 22 residues pruned to eliminate duplicates Z: 34 18.868 2.070 0.696 0.409 0.818 0.576 CB 1.259 34 residues pruned to eliminate duplicates Z: 57 24.138 2.081 0.423 0.370 0.893 0.464 CB 1.403 52 residues pruned to eliminate duplicates Z: 20 14.504 2.050 0.610 0.430 0.842 0.632 CB 1.288 20 residues pruned to eliminate duplicates Z: 18 16.337 2.094 0.603 0.575 0.882 0.647 CB 1.245 18 residues pruned to eliminate duplicates Z: 28 19.002 2.020 0.501 0.411 0.889 0.519 CB 1.489 28 residues pruned to eliminate duplicates Z: 55 37.457 2.140 0.780 0.457 0.907 0.574 CB 1.541 58 residues pruned to eliminate duplicates Z: 15 9.513 1.806 0.307 0.472 0.857 0.571 CB 1.292 Z: 8 6.957 1.624 1.178 0.523 0.714 0.714 CB 1.017 21 residues pruned to eliminate duplicates Z: 20 17.035 2.019 0.743 0.415 0.789 0.474 CB 1.537 20 residues pruned to eliminate duplicates Z: 13 14.503 2.052 0.713 0.407 1.000 0.583 CB 1.314 13 residues pruned to eliminate duplicates Z: 27 24.818 2.135 0.884 0.488 0.846 0.615 CB 1.447 27 residues pruned to eliminate duplicates Z: 6 6.978 1.546 0.664 0.627 0.800 0.400 C 1.346 Z: 33 20.996 2.130 0.439 0.460 0.906 0.656 CB 1.392 Z: 42 17.947 2.088 0.400 0.356 0.829 0.488 CB 1.351 39 residues pruned to eliminate duplicates Z: 37 27.060 2.056 0.689 0.442 0.889 0.556 CB 1.550 37 residues pruned to eliminate duplicates Z: 14 10.949 1.900 0.489 0.475 0.769 0.692 CB 1.430 14 residues pruned to eliminate duplicates Z: 29 22.631 2.052 0.608 0.541 0.821 0.607 CB 1.516 29 residues pruned to eliminate duplicates Z: 21 13.794 1.895 0.519 0.381 0.850 0.600 CB 1.431 21 residues pruned to eliminate duplicates Z: 27 17.073 1.941 0.653 0.417 0.769 0.346 CB 1.480 27 residues pruned to eliminate duplicates Z: 7 8.971 1.898 0.541 0.492 1.000 0.833 CA 1.262 7 residues pruned to eliminate duplicates Z: 8 7.462 1.736 1.044 0.516 0.714 0.571 CA 1.095 8 residues pruned to eliminate duplicates Z: 13 9.605 2.092 0.391 0.266 0.833 0.417 CB 1.493 13 residues pruned to eliminate duplicates Z: 9 5.528 1.461 0.195 0.575 1.000 0.750 CB 1.042 9 residues pruned to eliminate duplicates Z: 16 14.216 1.896 0.691 0.448 0.867 0.667 CA 1.393 16 residues pruned to eliminate duplicates Z: 6 10.308 1.887 0.370 0.784 1.000 0.800 CA 1.388 6 residues pruned to eliminate duplicates Z: 9 16.033 2.029 0.456 0.692 1.000 0.500 C 1.609 9 residues pruned to eliminate duplicates Z: 10 11.583 1.873 0.508 0.496 1.000 0.556 CB 1.373 10 residues pruned to eliminate duplicates Z: 10 5.314 1.647 0.306 0.468 0.889 0.556 CB 0.957 Z: 25 19.565 2.069 0.416 0.580 0.958 0.625 CB 1.317 25 residues pruned to eliminate duplicates Z: 20 17.905 2.142 0.321 0.604 0.947 0.737 CB 1.388 20 residues pruned to eliminate duplicates Z: 36 28.113 2.076 0.666 0.453 0.914 0.686 CB 1.577 36 residues pruned to eliminate duplicates Z: 8 7.232 1.784 0.538 0.674 0.857 0.714 CB 0.990 10 residues pruned to eliminate duplicates Z: 8 4.024 1.562 0.109 0.567 0.857 0.429 CB 0.960 8 residues pruned to eliminate duplicates Z: 28 14.941 1.815 0.725 0.422 0.889 0.481 CB 1.121 28 residues pruned to eliminate duplicates Z: 13 16.334 1.990 0.499 0.625 0.917 0.583 CA 1.533 12 residues pruned to eliminate duplicates Z: 37 26.638 2.088 0.800 0.464 0.861 0.583 CB 1.423 38 residues pruned to eliminate duplicates Z: 30 22.599 2.115 0.845 0.472 0.793 0.586 CB 1.395 30 residues pruned to eliminate duplicates Z: 6 3.248 1.564 0.387 0.504 1.000 0.400 CB 0.666 6 residues pruned to eliminate duplicates Z: 10 8.711 2.036 0.364 0.343 0.889 0.556 CB 1.395 10 residues pruned to eliminate duplicates Z: 15 20.613 2.155 0.721 0.509 0.857 0.571 CA 1.718 15 residues pruned to eliminate duplicates Z: 11 11.466 2.008 0.314 0.575 0.900 0.700 CB 1.420 11 residues pruned to eliminate duplicates Z: 9 3.871 1.705 0.408 0.282 0.875 0.500 CB 0.832 9 residues pruned to eliminate duplicates Z: 21 15.978 2.041 0.415 0.527 0.900 0.700 CB 1.339 21 residues pruned to eliminate duplicates Z: 14 9.992 1.971 0.547 0.516 0.769 0.538 CB 1.162 14 residues pruned to eliminate duplicates Z: 6 3.898 1.357 0.521 0.410 1.000 0.600 CA 0.928 6 residues pruned to eliminate duplicates Z: 6 9.987 1.936 0.547 0.664 1.000 1.000 CB 1.281 6 residues pruned to eliminate duplicates Z: 15 11.224 1.926 0.762 0.435 0.857 0.714 CB 1.103 15 residues pruned to eliminate duplicates Z: 12 17.395 2.155 0.541 0.635 0.909 0.727 CB 1.530 12 residues pruned to eliminate duplicates Z: 32 25.534 2.030 0.977 0.468 0.839 0.581 CB 1.407 17 residues pruned to eliminate duplicates Z: 6 3.359 1.510 0.639 0.370 0.800 0.600 CB 0.872 6 residues pruned to eliminate duplicates Z: 13 6.868 1.869 0.587 0.314 0.750 0.583 CB 1.095 13 residues pruned to eliminate duplicates Z: 12 9.969 1.760 0.372 0.542 0.909 0.636 CB 1.314 Z: 7 6.980 1.904 0.730 0.634 0.833 0.833 CA 0.915 7 residues pruned to eliminate duplicates Z: 44 24.440 2.017 0.687 0.457 0.837 0.558 CB 1.366 63 residues pruned to eliminate duplicates Z: 12 11.606 2.121 0.617 0.267 0.909 0.636 CB 1.463 12 residues pruned to eliminate duplicates Z: 13 4.658 1.692 -0.014 0.470 0.833 0.500 CB 0.998 13 residues pruned to eliminate duplicates Z: 8 4.450 1.819 0.406 0.341 0.714 0.571 CB 1.095 8 residues pruned to eliminate duplicates Z: 10 9.919 1.813 0.640 0.523 0.889 0.556 CB 1.223 10 residues pruned to eliminate duplicates Z: 19 10.970 1.850 0.462 0.361 0.889 0.556 CB 1.248 19 residues pruned to eliminate duplicates Z: 14 13.426 1.923 0.535 0.425 1.000 0.692 CB 1.363 14 residues pruned to eliminate duplicates Z: 6 12.153 1.875 1.371 0.846 1.000 1.000 CB 0.908 6 residues pruned to eliminate duplicates Z: 8 6.731 1.506 0.629 0.459 0.857 0.429 N 1.262 6 residues pruned to eliminate duplicates Z: 40 18.821 2.110 0.402 0.416 0.872 0.590 CB 1.276 40 residues pruned to eliminate duplicates Z: 42 28.118 2.075 0.816 0.401 0.829 0.610 CA 1.559 42 residues pruned to eliminate duplicates Z: 7 7.146 1.981 0.312 0.421 0.833 0.667 CB 1.463 Z: 17 19.142 2.073 0.796 0.548 0.750 0.625 CB 1.635 17 residues pruned to eliminate duplicates Z: 25 22.542 2.055 0.849 0.529 0.833 0.583 CB 1.413 25 residues pruned to eliminate duplicates Z: 21 15.687 2.054 0.479 0.530 0.900 0.600 CB 1.245 21 residues pruned to eliminate duplicates Z: 21 9.920 1.953 0.274 0.386 0.800 0.550 CB 1.257 21 residues pruned to eliminate duplicates Z: 10 6.975 1.795 0.422 0.448 0.778 0.667 CB 1.236 10 residues pruned to eliminate duplicates Z: 8 5.421 1.659 0.891 0.469 0.857 0.714 N 0.786 Z: 9 3.352 1.344 0.500 0.258 0.750 0.375 CB 1.034 Z: 9 9.632 1.774 0.793 0.425 0.875 0.625 N 1.323 7 residues pruned to eliminate duplicates Z: 7 5.113 1.772 0.749 0.640 1.000 0.667 CB 0.591 7 residues pruned to eliminate duplicates Z: 6 8.233 1.927 0.432 0.671 0.800 0.800 CA 1.424 6 residues pruned to eliminate duplicates Z: 16 16.229 1.899 0.674 0.574 0.867 0.600 CB 1.417 16 residues pruned to eliminate duplicates Z: 6 3.669 1.728 0.130 0.370 0.800 0.400 CB 1.207 6 residues pruned to eliminate duplicates Z: 11 11.783 1.718 0.576 0.614 1.000 0.500 CB 1.235 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.643 1.892 0.287 0.316 1.000 0.400 CA 1.269 6 residues pruned to eliminate duplicates Z: 33 19.706 2.111 0.524 0.423 0.875 0.625 CB 1.340 33 residues pruned to eliminate duplicates Z: 33 19.578 2.103 0.476 0.429 0.906 0.594 CB 1.324 33 residues pruned to eliminate duplicates Z: 19 10.876 1.897 0.350 0.375 0.889 0.500 CB 1.287 19 residues pruned to eliminate duplicates Z: 15 10.127 2.000 0.304 0.297 1.000 0.429 CB 1.302 20 residues pruned to eliminate duplicates Z: 6 2.794 1.541 0.313 0.355 1.000 0.600 CA 0.722 6 residues pruned to eliminate duplicates Z: 41 23.296 2.143 0.499 0.438 0.925 0.525 CB 1.322 42 residues pruned to eliminate duplicates Z: 6 6.133 1.827 0.333 0.440 1.000 0.800 CA 1.198 6 residues pruned to eliminate duplicates Z: 35 19.857 2.075 0.451 0.409 0.941 0.588 CB 1.321 35 residues pruned to eliminate duplicates Z: 35 17.680 2.052 0.361 0.427 0.853 0.618 CB 1.373 35 residues pruned to eliminate duplicates Z: 18 16.486 2.130 0.352 0.562 0.941 0.588 CB 1.388 18 residues pruned to eliminate duplicates Z: 59 27.739 2.104 0.606 0.387 0.879 0.517 CB 1.382 59 residues pruned to eliminate duplicates Z: 18 17.822 2.175 0.557 0.501 0.882 0.529 CB 1.446 18 residues pruned to eliminate duplicates Z: 52 24.049 2.112 0.530 0.405 0.824 0.510 CB 1.399 52 residues pruned to eliminate duplicates Z: 13 10.255 2.065 0.745 0.237 0.833 0.417 CB 1.337 13 residues pruned to eliminate duplicates Z: 24 13.556 2.048 0.487 0.389 0.826 0.565 CB 1.264 24 residues pruned to eliminate duplicates Z: 29 20.513 2.092 0.662 0.438 0.821 0.429 CB 1.447 29 residues pruned to eliminate duplicates Z: 24 16.864 2.081 0.654 0.393 0.913 0.522 CB 1.253 24 residues pruned to eliminate duplicates Z: 9 6.930 2.027 0.636 0.257 0.875 0.500 CB 1.116 9 residues pruned to eliminate duplicates Z: 11 6.251 2.139 0.488 0.295 0.700 0.400 CB 1.116 11 residues pruned to eliminate duplicates Z: 50 21.816 2.023 0.495 0.391 0.878 0.531 CB 1.317 50 residues pruned to eliminate duplicates Z: 27 15.196 2.023 0.616 0.304 0.846 0.577 CB 1.340 27 residues pruned to eliminate duplicates Z: 55 23.158 2.063 0.528 0.366 0.852 0.500 CB 1.356 55 residues pruned to eliminate duplicates Z: 12 16.251 2.214 0.795 0.421 0.909 0.455 CA 1.474 12 residues pruned to eliminate duplicates Z: 13 11.586 2.106 0.430 0.306 0.917 0.333 CB 1.504 13 residues pruned to eliminate duplicates Z: 18 9.828 1.856 0.470 0.333 0.824 0.471 CA 1.273 18 residues pruned to eliminate duplicates Z: 13 14.980 2.148 0.591 0.350 1.000 0.500 CB 1.489 13 residues pruned to eliminate duplicates Z: 13 18.711 2.140 0.904 0.363 1.000 0.417 CA 1.536 13 residues pruned to eliminate duplicates Z: 47 29.527 2.077 0.704 0.440 0.870 0.565 CB 1.504 47 residues pruned to eliminate duplicates Z: 7 5.640 1.532 0.659 0.420 1.000 0.667 CA 0.985 7 residues pruned to eliminate duplicates Z: 33 21.159 2.081 0.812 0.336 0.781 0.406 CB 1.519 33 residues pruned to eliminate duplicates Z: 12 13.283 2.126 0.663 0.341 0.909 0.364 CB 1.481 12 residues pruned to eliminate duplicates Z: 11 10.690 2.099 0.775 0.385 0.800 0.500 CB 1.282 11 residues pruned to eliminate duplicates Z: 23 20.058 2.125 0.845 0.423 0.773 0.545 CB 1.530 23 residues pruned to eliminate duplicates Z: 10 7.099 1.920 0.708 0.404 0.778 0.667 CB 1.026 10 residues pruned to eliminate duplicates Z: 26 19.004 1.890 0.630 0.497 0.880 0.560 CA 1.406 26 residues pruned to eliminate duplicates Z: 23 20.815 2.057 0.859 0.424 0.818 0.500 CB 1.536 23 residues pruned to eliminate duplicates Z: 29 24.115 2.077 0.934 0.516 0.821 0.607 CB 1.360 29 residues pruned to eliminate duplicates Z: 28 13.767 1.764 0.748 0.353 0.815 0.481 CA 1.237 28 residues pruned to eliminate duplicates Z: 23 23.178 2.068 0.817 0.477 0.864 0.591 CB 1.559 23 residues pruned to eliminate duplicates Z: 12 11.931 1.931 0.355 0.561 0.909 0.455 CA 1.425 12 residues pruned to eliminate duplicates Z: 40 27.464 2.058 0.551 0.442 0.923 0.590 CB 1.585 40 residues pruned to eliminate duplicates Z: 28 24.736 2.100 0.746 0.528 0.852 0.593 CB 1.483 28 residues pruned to eliminate duplicates Z: 40 25.007 2.019 0.647 0.386 0.897 0.513 CB 1.515 40 residues pruned to eliminate duplicates Z: 28 23.575 2.065 0.824 0.459 0.852 0.519 CB 1.474 28 residues pruned to eliminate duplicates Z: 36 21.818 2.006 0.491 0.397 0.943 0.543 CB 1.458 36 residues pruned to eliminate duplicates Z: 26 25.389 2.179 0.553 0.476 0.920 0.600 CB 1.671 26 residues pruned to eliminate duplicates Z: 32 28.847 2.148 0.620 0.467 0.935 0.613 CB 1.645 32 residues pruned to eliminate duplicates Z: 29 17.287 2.028 0.411 0.418 0.821 0.607 CA 1.514 29 residues pruned to eliminate duplicates Z: 22 19.513 2.144 0.471 0.404 0.952 0.714 CB 1.569 22 residues pruned to eliminate duplicates Z: 36 24.939 2.167 0.566 0.448 0.857 0.629 CB 1.529 36 residues pruned to eliminate duplicates Z: 45 25.047 2.051 0.546 0.422 0.886 0.477 CB 1.458 45 residues pruned to eliminate duplicates Z: 31 20.885 2.041 0.635 0.456 0.833 0.600 CB 1.434 31 residues pruned to eliminate duplicates Z: 30 24.270 2.002 0.748 0.522 0.862 0.552 CB 1.461 30 residues pruned to eliminate duplicates Z: 32 19.062 1.926 0.596 0.482 0.839 0.548 CB 1.352 32 residues pruned to eliminate duplicates Z: 6 10.253 2.085 1.027 0.673 0.800 0.800 CB 1.156 6 residues pruned to eliminate duplicates Z: 32 24.644 2.040 0.865 0.466 0.806 0.613 CB 1.494 32 residues pruned to eliminate duplicates Z: 16 12.539 1.943 0.745 0.439 0.800 0.600 CB 1.271 16 residues pruned to eliminate duplicates Z: 44 30.017 2.098 0.698 0.486 0.884 0.674 CB 1.475 44 residues pruned to eliminate duplicates Z: 26 17.515 2.066 0.712 0.410 0.760 0.640 CB 1.431 26 residues pruned to eliminate duplicates Z: 44 31.620 2.116 0.696 0.503 0.860 0.628 CB 1.557 44 residues pruned to eliminate duplicates Z: 41 30.674 2.118 0.709 0.418 0.925 0.575 CB 1.578 41 residues pruned to eliminate duplicates Z: 22 20.260 2.054 0.518 0.432 1.000 0.667 CB 1.522 22 residues pruned to eliminate duplicates Z: 48 35.231 2.118 0.641 0.458 0.957 0.660 CB 1.612 48 residues pruned to eliminate duplicates Z: 24 16.774 1.950 0.355 0.417 0.957 0.652 CB 1.509 24 residues pruned to eliminate duplicates Z: 31 21.511 2.124 0.343 0.459 0.900 0.500 CA 1.596 31 residues pruned to eliminate duplicates Z: 31 26.025 2.146 0.430 0.512 0.967 0.667 CB 1.584 31 residues pruned to eliminate duplicates Z: 14 10.346 1.844 0.530 0.410 0.923 0.385 CB 1.211 13 residues pruned to eliminate duplicates Z: 6 2.526 1.580 0.327 0.364 0.800 0.800 CA 0.779 Z: 6 4.796 1.960 0.243 0.563 0.800 0.600 CB 1.035 6 residues pruned to eliminate duplicates Z: 9 6.237 1.730 0.464 0.465 0.875 0.375 CB 1.031 9 residues pruned to eliminate duplicates Z: 9 4.535 1.660 0.205 0.604 0.875 0.625 CB 0.830 9 residues pruned to eliminate duplicates Z: 7 6.068 1.814 0.219 0.471 0.833 0.667 CB 1.383 7 residues pruned to eliminate duplicates 99 residues left after pruning, divided into chains as follows: A: 6 B: 39 C: 54 CC for partial structure against native data = 30.00 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.331, Connect. = 0.749 for dens.mod. cycle 1 = 0.300, Contrast = 0.378, Connect. = 0.762 for dens.mod. cycle 2 = 0.300, Contrast = 0.460, Connect. = 0.794 for dens.mod. cycle 3 = 0.300, Contrast = 0.474, Connect. = 0.797 for dens.mod. cycle 4 = 0.300, Contrast = 0.491, Connect. = 0.799 for dens.mod. cycle 5 = 0.300, Contrast = 0.503, Connect. = 0.802 for dens.mod. cycle 6 = 0.300, Contrast = 0.517, Connect. = 0.804 for dens.mod. cycle 7 = 0.300, Contrast = 0.526, Connect. = 0.805 for dens.mod. cycle 8 = 0.300, Contrast = 0.536, Connect. = 0.806 for dens.mod. cycle 9 = 0.300, Contrast = 0.543, Connect. = 0.807 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 868 peaks > 0.5 sigma used to seed fragment search Space for about 118 unique residues taking solvent into account 164 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 35 18.208 2.070 0.491 0.400 0.853 0.529 CB 1.318 B: 17 17.308 2.144 0.635 0.559 0.875 0.500 CB 1.332 17 residues pruned to eliminate duplicates C: 39 30.728 2.142 0.652 0.487 0.895 0.632 CB 1.595 D: 22 21.495 2.112 0.724 0.473 0.857 0.524 CB 1.544 22 residues pruned to eliminate duplicates E: 30 21.526 1.985 0.819 0.503 0.793 0.586 CB 1.392 23 residues pruned to eliminate duplicates F: 15 15.041 2.011 0.645 0.509 0.857 0.643 CA 1.406 7 residues pruned to eliminate duplicates G: 67 32.849 2.112 0.583 0.418 0.894 0.485 CB 1.474 55 residues pruned to eliminate duplicates H: 35 18.820 2.045 0.329 0.425 0.941 0.588 CB 1.364 35 residues pruned to eliminate duplicates I: 15 17.301 2.137 0.746 0.518 0.929 0.643 CA 1.312 14 residues pruned to eliminate duplicates J: 36 20.100 2.051 0.486 0.445 0.857 0.514 CB 1.376 36 residues pruned to eliminate duplicates K: 47 28.204 2.153 0.590 0.386 0.848 0.565 CB 1.618 37 residues pruned to eliminate duplicates L: 7 13.242 2.180 0.594 0.492 1.000 0.500 CA 1.569 7 residues pruned to eliminate duplicates M: 18 17.342 1.877 0.876 0.505 0.882 0.588 CA 1.347 18 residues pruned to eliminate duplicates N: 55 33.539 2.119 0.787 0.452 0.870 0.611 CB 1.455 59 residues pruned to eliminate duplicates O: 10 11.665 1.823 0.383 0.508 1.000 0.667 N 1.530 10 residues pruned to eliminate duplicates P: 31 13.788 1.999 0.407 0.422 0.833 0.500 CB 1.165 31 residues pruned to eliminate duplicates Q: 33 19.421 2.048 0.523 0.394 0.875 0.562 CB 1.407 33 residues pruned to eliminate duplicates R: 17 12.767 2.083 0.399 0.373 0.812 0.625 CB 1.545 17 residues pruned to eliminate duplicates S: 6 6.809 1.876 0.420 0.650 0.800 0.800 CA 1.243 6 residues pruned to eliminate duplicates T: 23 15.279 1.943 0.563 0.477 0.773 0.591 CB 1.420 23 residues pruned to eliminate duplicates U: 6 4.174 1.701 0.604 0.292 0.800 0.800 CA 1.080 6 residues pruned to eliminate duplicates V: 24 18.567 2.040 0.929 0.448 0.870 0.522 CB 1.194 20 residues pruned to eliminate duplicates W: 26 13.788 2.072 0.390 0.445 0.760 0.520 CB 1.333 19 residues pruned to eliminate duplicates X: 38 19.808 2.049 0.668 0.377 0.892 0.541 CB 1.218 32 residues pruned to eliminate duplicates Y: 20 23.868 1.999 0.950 0.546 0.895 0.684 CB 1.500 20 residues pruned to eliminate duplicates Z: 42 20.993 2.096 0.520 0.426 0.854 0.585 CB 1.302 42 residues pruned to eliminate duplicates Z: 27 21.246 2.000 0.673 0.494 0.885 0.538 CB 1.416 14 residues pruned to eliminate duplicates Z: 36 23.689 2.115 0.646 0.418 0.857 0.600 CB 1.462 36 residues pruned to eliminate duplicates Z: 24 22.560 2.023 0.858 0.468 0.870 0.565 CB 1.486 24 residues pruned to eliminate duplicates Z: 35 24.265 2.123 0.448 0.455 0.882 0.441 CB 1.607 35 residues pruned to eliminate duplicates Z: 22 21.947 2.086 0.654 0.524 0.857 0.714 CB 1.581 22 residues pruned to eliminate duplicates Z: 38 28.940 2.121 0.943 0.468 0.865 0.676 CB 1.379 37 residues pruned to eliminate duplicates Z: 14 20.795 2.145 0.983 0.501 0.923 0.769 CB 1.467 14 residues pruned to eliminate duplicates Z: 9 4.970 1.887 0.460 0.362 0.875 0.750 CB 0.845 Z: 13 10.246 1.916 0.537 0.359 1.000 0.417 CB 1.169 13 residues pruned to eliminate duplicates Z: 38 30.233 2.158 0.624 0.507 0.892 0.622 CB 1.578 38 residues pruned to eliminate duplicates Z: 27 20.007 2.185 0.462 0.415 0.885 0.654 CB 1.519 27 residues pruned to eliminate duplicates Z: 40 32.269 2.148 0.694 0.457 0.923 0.564 CB 1.607 37 residues pruned to eliminate duplicates Z: 25 19.208 2.124 0.539 0.514 0.875 0.500 CB 1.352 25 residues pruned to eliminate duplicates Z: 7 7.851 1.809 0.915 0.511 0.833 0.667 CB 1.099 Z: 8 5.919 1.743 0.559 0.551 0.714 0.571 CB 1.096 8 residues pruned to eliminate duplicates Z: 21 16.919 2.078 0.694 0.370 0.950 0.550 CB 1.301 31 residues pruned to eliminate duplicates Z: 23 20.766 2.008 0.641 0.483 0.909 0.636 CB 1.504 23 residues pruned to eliminate duplicates Z: 39 29.382 2.128 0.621 0.444 0.895 0.632 CB 1.637 39 residues pruned to eliminate duplicates Z: 8 9.969 1.886 0.452 0.670 0.857 0.714 CA 1.372 8 residues pruned to eliminate duplicates Z: 24 13.033 1.850 0.550 0.377 0.783 0.565 CA 1.380 24 residues pruned to eliminate duplicates Z: 7 6.127 1.942 0.366 0.623 0.833 0.333 CB 1.008 Z: 8 4.268 1.748 0.368 0.425 0.714 0.429 CB 1.021 8 residues pruned to eliminate duplicates Z: 9 18.460 2.010 0.987 0.653 0.875 0.750 CA 1.620 Z: 54 39.636 2.170 0.786 0.481 0.906 0.604 CB 1.581 54 residues pruned to eliminate duplicates Z: 11 13.160 1.969 0.885 0.586 0.800 0.800 CB 1.290 11 residues pruned to eliminate duplicates Z: 43 27.386 2.021 0.637 0.451 0.857 0.571 CB 1.567 52 residues pruned to eliminate duplicates Z: 36 21.207 2.025 0.483 0.469 0.914 0.686 CB 1.347 36 residues pruned to eliminate duplicates Z: 12 9.141 1.646 0.369 0.577 0.909 0.636 CA 1.249 12 residues pruned to eliminate duplicates Z: 28 29.151 2.083 1.000 0.514 0.889 0.741 CB 1.494 28 residues pruned to eliminate duplicates Z: 35 24.159 2.081 0.589 0.453 0.853 0.647 CB 1.542 35 residues pruned to eliminate duplicates Z: 30 16.289 2.016 0.367 0.406 0.862 0.517 CB 1.405 30 residues pruned to eliminate duplicates Z: 82 37.881 2.110 0.704 0.416 0.840 0.580 CB 1.521 82 residues pruned to eliminate duplicates Z: 7 4.450 1.766 0.135 0.397 1.000 0.833 CB 1.011 7 residues pruned to eliminate duplicates Z: 23 22.268 2.090 0.705 0.474 0.818 0.455 CB 1.672 23 residues pruned to eliminate duplicates Z: 26 18.791 2.029 0.505 0.527 0.880 0.640 CB 1.362 26 residues pruned to eliminate duplicates Z: 42 31.382 2.094 0.760 0.497 0.878 0.585 CB 1.520 42 residues pruned to eliminate duplicates Z: 27 18.529 2.134 0.441 0.447 0.885 0.615 CB 1.411 27 residues pruned to eliminate duplicates Z: 20 12.551 1.969 0.870 0.392 0.842 0.632 CB 1.041 20 residues pruned to eliminate duplicates Z: 8 3.132 1.705 0.379 0.454 0.714 0.571 CB 0.739 8 residues pruned to eliminate duplicates Z: 16 10.605 1.954 0.394 0.501 0.867 0.467 CB 1.159 16 residues pruned to eliminate duplicates Z: 35 18.189 2.007 0.397 0.475 0.882 0.618 CB 1.293 35 residues pruned to eliminate duplicates 7 1.998 1.446 0.225 0.334 0.667 0.333 CB 0.828 ? Z: 12 11.302 1.849 1.006 0.484 0.818 0.364 CB 1.141 12 residues pruned to eliminate duplicates Z: 34 15.083 2.071 0.405 0.429 0.818 0.515 CB 1.187 34 residues pruned to eliminate duplicates Z: 35 20.020 2.088 0.399 0.451 0.912 0.588 CB 1.356 35 residues pruned to eliminate duplicates Z: 19 13.920 1.932 0.399 0.536 0.944 0.444 CB 1.241 19 residues pruned to eliminate duplicates Z: 35 17.531 1.994 0.306 0.460 0.912 0.529 CB 1.320 35 residues pruned to eliminate duplicates Z: 17 12.384 1.984 0.566 0.349 0.938 0.625 CB 1.252 17 residues pruned to eliminate duplicates Z: 50 31.488 2.091 0.721 0.457 0.878 0.551 CB 1.489 50 residues pruned to eliminate duplicates Z: 54 32.806 2.096 0.615 0.448 0.906 0.604 CB 1.550 40 residues pruned to eliminate duplicates Z: 12 7.095 1.866 0.291 0.313 0.818 0.545 CA 1.335 12 residues pruned to eliminate duplicates Z: 24 20.147 2.119 0.619 0.469 0.870 0.609 CB 1.453 24 residues pruned to eliminate duplicates Z: 6 3.623 1.554 -0.099 0.472 1.000 0.200 CB 1.191 Z: 13 10.190 2.120 0.414 0.299 0.833 0.417 CB 1.474 13 residues pruned to eliminate duplicates Z: 24 23.108 2.079 0.515 0.571 0.913 0.522 CB 1.564 24 residues pruned to eliminate duplicates Z: 44 31.380 2.160 0.755 0.458 0.860 0.535 CB 1.531 44 residues pruned to eliminate duplicates Z: 33 15.367 1.909 0.491 0.327 0.875 0.625 CB 1.320 33 residues pruned to eliminate duplicates Z: 8 7.864 2.007 0.249 0.475 0.857 0.857 CA 1.419 8 residues pruned to eliminate duplicates Z: 26 12.002 1.908 0.636 0.326 0.840 0.520 CB 1.109 26 residues pruned to eliminate duplicates Z: 12 4.648 1.535 0.429 0.238 0.818 0.455 C 1.057 Z: 13 10.115 1.920 0.441 0.508 0.833 0.667 CB 1.255 13 residues pruned to eliminate duplicates Z: 64 29.350 2.099 0.501 0.429 0.905 0.587 CB 1.397 64 residues pruned to eliminate duplicates Z: 10 5.317 1.666 0.239 0.375 0.778 0.444 CA 1.261 10 residues pruned to eliminate duplicates Z: 7 2.072 1.286 0.174 0.645 0.667 0.667 CA 0.734 7 residues pruned to eliminate duplicates Z: 29 21.984 2.045 0.629 0.375 0.893 0.536 CB 1.598 29 residues pruned to eliminate duplicates Z: 9 7.488 1.743 0.348 0.565 0.875 0.500 CB 1.210 9 residues pruned to eliminate duplicates Z: 22 16.564 2.017 0.488 0.373 0.905 0.476 CA 1.525 22 residues pruned to eliminate duplicates Z: 7 10.306 2.036 0.504 0.669 0.833 0.833 CA 1.411 7 residues pruned to eliminate duplicates Z: 6 3.247 1.857 0.170 0.568 0.600 0.400 CB 1.043 6 residues pruned to eliminate duplicates Z: 9 12.468 2.111 0.467 0.647 0.875 0.875 CA 1.419 9 residues pruned to eliminate duplicates Z: 13 13.373 1.825 0.715 0.485 0.917 0.583 CA 1.366 13 residues pruned to eliminate duplicates Z: 10 6.309 1.812 0.438 0.371 0.778 0.444 CB 1.190 10 residues pruned to eliminate duplicates Z: 64 23.845 2.018 0.569 0.408 0.857 0.524 CB 1.219 64 residues pruned to eliminate duplicates Z: 12 13.162 1.978 0.411 0.614 0.818 0.727 CB 1.560 12 residues pruned to eliminate duplicates Z: 29 19.953 1.942 0.799 0.417 0.821 0.607 CB 1.433 29 residues pruned to eliminate duplicates Z: 29 24.820 2.061 0.803 0.530 0.857 0.643 CB 1.430 29 residues pruned to eliminate duplicates Z: 18 15.868 1.969 0.782 0.399 0.882 0.588 CB 1.384 18 residues pruned to eliminate duplicates Z: 9 9.813 1.775 0.815 0.461 0.875 0.750 CA 1.280 9 residues pruned to eliminate duplicates Z: 6 4.160 1.486 0.241 0.578 0.800 0.600 CA 1.169 6 residues pruned to eliminate duplicates Z: 51 19.353 1.945 0.508 0.369 0.840 0.480 CB 1.279 51 residues pruned to eliminate duplicates Z: 12 8.720 1.838 0.393 0.363 0.909 0.636 CB 1.310 30 residues pruned to eliminate duplicates Z: 17 9.394 2.018 0.244 0.319 0.875 0.438 CB 1.306 17 residues pruned to eliminate duplicates Z: 19 13.780 2.045 0.335 0.561 0.778 0.667 CB 1.442 19 residues pruned to eliminate duplicates Z: 19 18.996 2.069 0.682 0.475 0.833 0.389 CA 1.582 Using tripeptides from previous cycle as seeds Z: 7 4.019 1.772 0.315 0.565 0.667 0.667 CB 0.991 7 residues pruned to eliminate duplicates Z: 8 8.193 1.746 0.648 0.687 0.857 0.714 CB 1.058 7 residues pruned to eliminate duplicates Z: 6 3.780 1.574 0.169 0.649 0.800 0.400 CB 0.999 6 residues pruned to eliminate duplicates Z: 42 23.232 2.136 0.497 0.437 0.927 0.610 CB 1.307 62 residues pruned to eliminate duplicates Z: 6 3.970 1.872 0.452 0.359 1.000 0.600 CB 0.760 6 residues pruned to eliminate duplicates Z: 21 11.350 1.991 0.314 0.337 0.900 0.600 CB 1.288 21 residues pruned to eliminate duplicates Z: 17 12.109 2.106 0.363 0.339 0.875 0.438 CB 1.437 17 residues pruned to eliminate duplicates Z: 33 20.722 2.143 0.487 0.462 0.875 0.656 CB 1.366 33 residues pruned to eliminate duplicates Z: 30 20.827 2.052 0.453 0.394 0.966 0.586 CB 1.503 30 residues pruned to eliminate duplicates Z: 19 13.584 2.079 0.313 0.358 0.944 0.389 CB 1.447 19 residues pruned to eliminate duplicates Z: 35 20.289 2.054 0.439 0.478 0.912 0.529 CB 1.320 35 residues pruned to eliminate duplicates Z: 40 19.390 2.122 0.475 0.384 0.821 0.513 CB 1.368 40 residues pruned to eliminate duplicates Z: 30 21.682 2.178 0.531 0.466 0.897 0.655 CB 1.394 30 residues pruned to eliminate duplicates Z: 6 2.380 1.597 0.431 0.246 0.600 0.600 CA 1.041 6 residues pruned to eliminate duplicates Z: 34 19.208 2.118 0.360 0.433 0.909 0.545 CB 1.369 34 residues pruned to eliminate duplicates Z: 19 16.963 2.105 0.462 0.547 0.944 0.611 CB 1.314 19 residues pruned to eliminate duplicates Z: 33 18.705 2.147 0.490 0.434 0.844 0.656 CB 1.312 33 residues pruned to eliminate duplicates Z: 24 20.540 2.171 0.703 0.494 0.870 0.565 CB 1.341 24 residues pruned to eliminate duplicates Z: 36 22.066 2.078 0.452 0.461 0.971 0.571 CB 1.324 36 residues pruned to eliminate duplicates Z: 34 21.072 2.123 0.523 0.426 0.909 0.545 CB 1.347 34 residues pruned to eliminate duplicates Z: 26 15.612 2.057 0.474 0.448 0.800 0.600 CB 1.359 26 residues pruned to eliminate duplicates Z: 28 15.532 2.111 0.406 0.429 0.815 0.519 CB 1.331 28 residues pruned to eliminate duplicates Z: 20 16.535 2.115 0.438 0.494 0.895 0.684 CB 1.403 20 residues pruned to eliminate duplicates Z: 32 15.404 2.039 0.559 0.360 0.839 0.452 CB 1.206 32 residues pruned to eliminate duplicates Z: 24 16.386 2.127 0.474 0.429 0.826 0.565 CB 1.420 24 residues pruned to eliminate duplicates Z: 29 17.332 2.086 0.586 0.407 0.786 0.571 CB 1.390 29 residues pruned to eliminate duplicates Z: 7 6.277 1.961 0.724 0.258 0.667 0.333 CB 1.500 7 residues pruned to eliminate duplicates Z: 6 6.276 2.229 0.155 0.262 1.000 0.200 CB 1.431 6 residues pruned to eliminate duplicates Z: 19 12.749 1.928 0.736 0.427 0.889 0.500 CB 1.089 19 residues pruned to eliminate duplicates Z: 16 10.145 2.015 0.798 0.317 0.800 0.333 CB 1.107 16 residues pruned to eliminate duplicates Z: 12 13.622 2.069 0.736 0.443 0.909 0.364 CA 1.334 13 residues pruned to eliminate duplicates Z: 6 2.338 1.697 0.194 0.213 0.800 0.200 CA 0.904 4 residues pruned to eliminate duplicates Z: 6 2.405 1.542 0.592 0.201 0.800 0.800 CA 0.781 6 residues pruned to eliminate duplicates Z: 37 22.521 2.051 0.657 0.443 0.833 0.611 CB 1.405 37 residues pruned to eliminate duplicates Z: 24 20.730 2.052 0.917 0.471 0.783 0.522 CA 1.446 24 residues pruned to eliminate duplicates Z: 18 18.456 2.062 0.717 0.395 0.882 0.588 CA 1.601 18 residues pruned to eliminate duplicates Z: 41 28.621 2.088 0.843 0.442 0.900 0.625 CB 1.387 41 residues pruned to eliminate duplicates Z: 28 24.244 2.028 0.900 0.426 0.852 0.630 CA 1.535 28 residues pruned to eliminate duplicates Z: 21 21.779 2.138 0.853 0.410 0.850 0.550 CB 1.588 21 residues pruned to eliminate duplicates Z: 25 22.859 2.066 0.762 0.499 0.833 0.583 CB 1.539 25 residues pruned to eliminate duplicates Z: 24 21.326 2.099 0.813 0.399 0.826 0.478 CB 1.574 24 residues pruned to eliminate duplicates Z: 31 22.435 2.023 0.819 0.488 0.833 0.600 CB 1.352 31 residues pruned to eliminate duplicates Z: 27 27.999 2.142 0.860 0.542 0.846 0.615 CB 1.563 27 residues pruned to eliminate duplicates Z: 27 28.994 2.156 0.827 0.540 0.885 0.692 CB 1.569 27 residues pruned to eliminate duplicates Z: 37 28.212 2.104 0.612 0.455 0.917 0.583 CB 1.583 37 residues pruned to eliminate duplicates Z: 29 21.887 2.069 0.754 0.483 0.821 0.607 CB 1.411 29 residues pruned to eliminate duplicates Z: 27 22.985 2.093 0.709 0.509 0.846 0.731 CB 1.476 27 residues pruned to eliminate duplicates Z: 39 28.698 2.094 0.625 0.450 0.921 0.605 CB 1.563 39 residues pruned to eliminate duplicates Z: 20 15.294 2.109 0.560 0.372 0.895 0.579 CB 1.366 20 residues pruned to eliminate duplicates Z: 45 29.160 2.094 0.675 0.473 0.864 0.545 CB 1.492 45 residues pruned to eliminate duplicates Z: 33 14.752 1.940 0.331 0.397 0.875 0.469 CB 1.287 33 residues pruned to eliminate duplicates Z: 44 30.028 2.125 0.639 0.502 0.884 0.605 CB 1.484 44 residues pruned to eliminate duplicates Z: 24 20.816 2.103 0.596 0.395 0.913 0.478 CB 1.582 24 residues pruned to eliminate duplicates Z: 25 26.248 2.167 0.613 0.467 0.958 0.583 CB 1.655 25 residues pruned to eliminate duplicates Z: 28 23.875 2.097 0.564 0.435 0.889 0.593 C 1.685 28 residues pruned to eliminate duplicates Z: 27 23.036 2.109 0.540 0.456 0.923 0.577 CB 1.576 27 residues pruned to eliminate duplicates Z: 27 23.637 2.088 0.561 0.491 0.885 0.500 CB 1.622 27 residues pruned to eliminate duplicates Z: 26 24.511 2.141 0.487 0.518 0.920 0.600 CB 1.644 26 residues pruned to eliminate duplicates Z: 47 33.080 2.131 0.734 0.471 0.891 0.587 CB 1.526 47 residues pruned to eliminate duplicates Z: 24 21.131 2.065 0.536 0.437 1.000 0.652 CB 1.483 24 residues pruned to eliminate duplicates Z: 25 18.756 2.034 0.466 0.433 0.917 0.583 CB 1.502 25 residues pruned to eliminate duplicates Z: 33 25.039 2.041 0.630 0.487 0.875 0.625 CB 1.541 33 residues pruned to eliminate duplicates Z: 47 30.710 2.126 0.684 0.434 0.848 0.478 CA 1.597 42 residues pruned to eliminate duplicates 102 residues left after pruning, divided into chains as follows: A: 8 B: 40 C: 54 CC for partial structure against native data = 29.91 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.329, Connect. = 0.750 for dens.mod. cycle 1 = 0.300, Contrast = 0.375, Connect. = 0.761 for dens.mod. cycle 2 = 0.300, Contrast = 0.460, Connect. = 0.795 for dens.mod. cycle 3 = 0.300, Contrast = 0.473, Connect. = 0.797 for dens.mod. cycle 4 = 0.300, Contrast = 0.490, Connect. = 0.799 for dens.mod. cycle 5 = 0.300, Contrast = 0.502, Connect. = 0.801 for dens.mod. cycle 6 = 0.300, Contrast = 0.514, Connect. = 0.803 for dens.mod. cycle 7 = 0.300, Contrast = 0.524, Connect. = 0.804 for dens.mod. cycle 8 = 0.300, Contrast = 0.534, Connect. = 0.805 for dens.mod. cycle 9 = 0.300, Contrast = 0.542, Connect. = 0.806 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 883 peaks > 0.5 sigma used to seed fragment search Space for about 118 unique residues taking solvent into account 162 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 48 21.391 2.085 0.533 0.387 0.851 0.447 CB 1.293 B: 23 23.277 2.071 0.759 0.469 0.909 0.591 CB 1.546 22 residues pruned to eliminate duplicates C: 13 17.524 2.197 0.602 0.627 0.833 0.583 CB 1.530 13 residues pruned to eliminate duplicates D: 13 16.900 2.085 0.605 0.646 0.833 0.583 CB 1.527 13 residues pruned to eliminate duplicates E: 50 33.505 2.140 0.620 0.425 0.898 0.612 CA 1.663 24 residues pruned to eliminate duplicates F: 29 28.578 2.172 0.483 0.538 0.964 0.714 CB 1.676 29 residues pruned to eliminate duplicates G: 43 21.356 2.066 0.407 0.405 0.881 0.524 CB 1.423 41 residues pruned to eliminate duplicates H: 56 35.081 2.139 0.742 0.465 0.873 0.564 CB 1.507 12 residues pruned to eliminate duplicates I: 31 22.945 2.026 0.621 0.522 0.867 0.600 CB 1.440 31 residues pruned to eliminate duplicates J: 23 23.127 2.083 0.767 0.480 0.818 0.591 CA 1.671 23 residues pruned to eliminate duplicates K: 18 19.723 2.046 0.770 0.504 0.882 0.647 CA 1.490 18 residues pruned to eliminate duplicates L: 31 19.089 2.057 0.618 0.465 0.900 0.567 CB 1.206 31 residues pruned to eliminate duplicates M: 19 17.467 2.058 0.367 0.559 0.944 0.667 CB 1.464 19 residues pruned to eliminate duplicates N: 13 6.291 1.684 0.661 0.292 0.833 0.333 CB 0.983 13 residues pruned to eliminate duplicates O: 8 7.513 1.822 0.387 0.628 1.000 0.714 CA 0.997 7 residues pruned to eliminate duplicates P: 35 23.955 2.090 0.564 0.484 0.941 0.618 CB 1.357 35 residues pruned to eliminate duplicates Q: 12 16.279 2.129 0.824 0.386 1.000 0.455 CB 1.426 12 residues pruned to eliminate duplicates R: 58 27.184 2.031 0.773 0.388 0.807 0.526 CB 1.396 58 residues pruned to eliminate duplicates S: 25 19.992 1.958 0.694 0.401 0.833 0.458 CA 1.638 25 residues pruned to eliminate duplicates T: 6 7.941 1.498 0.521 0.773 1.000 1.000 CB 1.224 6 residues pruned to eliminate duplicates U: 12 15.343 1.967 0.920 0.542 0.909 0.545 CB 1.293 12 residues pruned to eliminate duplicates V: 41 27.977 2.088 0.571 0.490 0.900 0.650 CB 1.513 41 residues pruned to eliminate duplicates W: 50 29.002 2.075 0.618 0.433 0.857 0.571 CB 1.543 45 residues pruned to eliminate duplicates X: 23 16.321 1.984 0.479 0.494 0.864 0.591 CB 1.381 23 residues pruned to eliminate duplicates Y: 17 9.984 1.827 0.752 0.278 0.812 0.500 CB 1.234 17 residues pruned to eliminate duplicates Z: 13 11.024 1.911 0.583 0.383 0.917 0.667 CB 1.300 13 residues pruned to eliminate duplicates Z: 36 20.537 2.065 0.472 0.425 0.914 0.571 CB 1.350 36 residues pruned to eliminate duplicates Z: 36 20.460 2.081 0.526 0.451 0.886 0.571 CB 1.293 36 residues pruned to eliminate duplicates Z: 7 5.101 1.862 0.438 0.414 0.833 0.500 CB 1.021 7 residues pruned to eliminate duplicates Z: 13 9.494 1.799 0.725 0.395 0.833 0.667 CB 1.185 13 residues pruned to eliminate duplicates Z: 28 21.228 2.030 0.851 0.499 0.815 0.630 CB 1.336 28 residues pruned to eliminate duplicates Z: 34 18.245 2.047 0.433 0.418 0.848 0.545 CB 1.391 34 residues pruned to eliminate duplicates Z: 8 7.381 1.826 0.286 0.451 1.000 0.429 CB 1.250 8 residues pruned to eliminate duplicates Z: 8 10.488 2.028 0.434 0.543 1.000 0.714 CA 1.307 8 residues pruned to eliminate duplicates Z: 13 14.829 1.980 0.629 0.584 0.833 0.833 C 1.469 13 residues pruned to eliminate duplicates Z: 22 14.364 2.033 0.740 0.349 0.857 0.476 CB 1.217 22 residues pruned to eliminate duplicates Z: 8 4.344 1.754 -0.100 0.534 0.857 0.429 CB 1.174 8 residues pruned to eliminate duplicates Z: 29 16.998 2.044 0.555 0.473 0.893 0.607 CB 1.164 29 residues pruned to eliminate duplicates Z: 25 19.548 2.045 0.896 0.462 0.792 0.625 CB 1.351 25 residues pruned to eliminate duplicates Z: 51 30.504 2.093 0.674 0.436 0.880 0.580 CA 1.495 51 residues pruned to eliminate duplicates Z: 18 14.987 1.916 0.614 0.444 0.882 0.529 CB 1.412 18 residues pruned to eliminate duplicates Z: 6 9.390 2.005 0.389 0.594 1.000 0.400 CB 1.379 Z: 31 22.974 2.019 0.752 0.504 0.867 0.600 CB 1.363 31 residues pruned to eliminate duplicates Z: 32 28.076 2.126 0.713 0.520 0.871 0.677 CB 1.557 32 residues pruned to eliminate duplicates Z: 23 20.635 2.041 0.740 0.484 0.818 0.727 CB 1.539 23 residues pruned to eliminate duplicates Z: 17 17.137 2.000 0.682 0.573 0.875 0.562 CB 1.357 17 residues pruned to eliminate duplicates Z: 20 6.607 1.606 0.389 0.294 0.842 0.316 CB 1.017 20 residues pruned to eliminate duplicates Z: 40 25.606 2.098 0.492 0.477 0.897 0.615 CB 1.495 40 residues pruned to eliminate duplicates Z: 23 18.881 2.024 0.655 0.449 0.773 0.500 CA 1.639 23 residues pruned to eliminate duplicates Z: 36 27.336 2.072 0.535 0.455 0.914 0.600 CB 1.664 36 residues pruned to eliminate duplicates Z: 35 20.047 2.078 0.481 0.452 0.853 0.588 CB 1.376 36 residues pruned to eliminate duplicates Z: 36 25.069 2.098 0.656 0.445 0.800 0.543 CB 1.613 36 residues pruned to eliminate duplicates Z: 12 13.421 2.081 0.341 0.616 0.909 0.727 CA 1.429 12 residues pruned to eliminate duplicates Z: 33 20.116 2.123 0.438 0.441 0.906 0.531 CB 1.366 33 residues pruned to eliminate duplicates Z: 26 16.334 1.986 0.772 0.403 0.800 0.480 CB 1.285 26 residues pruned to eliminate duplicates Z: 7 3.995 1.754 0.139 0.635 0.667 0.667 CB 1.079 7 residues pruned to eliminate duplicates Z: 27 27.137 2.135 0.837 0.506 0.923 0.577 CB 1.461 27 residues pruned to eliminate duplicates Z: 6 6.573 1.283 0.829 0.718 1.000 0.400 C 1.028 6 residues pruned to eliminate duplicates Z: 10 5.953 1.696 0.302 0.569 0.889 0.444 CB 0.945 6 residues pruned to eliminate duplicates Z: 20 20.940 2.071 1.116 0.472 0.842 0.684 CB 1.340 20 residues pruned to eliminate duplicates Z: 11 7.555 1.874 0.212 0.423 0.900 0.700 CB 1.267 11 residues pruned to eliminate duplicates Z: 10 9.516 2.083 0.430 0.335 0.889 0.556 CB 1.435 10 residues pruned to eliminate duplicates Z: 25 24.624 2.169 0.482 0.506 0.917 0.625 CB 1.695 25 residues pruned to eliminate duplicates Z: 16 13.953 1.918 0.860 0.457 0.800 0.667 CB 1.319 16 residues pruned to eliminate duplicates Z: 10 5.442 2.000 0.182 0.276 0.778 0.556 CB 1.272 10 residues pruned to eliminate duplicates Z: 40 19.771 2.106 0.496 0.410 0.872 0.487 CB 1.266 40 residues pruned to eliminate duplicates Z: 34 18.701 2.049 0.397 0.468 0.939 0.636 CB 1.251 35 residues pruned to eliminate duplicates Z: 6 8.293 1.972 0.461 0.627 0.800 0.800 CA 1.428 Z: 47 22.742 2.076 0.594 0.378 0.826 0.500 CB 1.398 47 residues pruned to eliminate duplicates Z: 30 18.322 2.078 0.530 0.438 0.897 0.621 CB 1.273 30 residues pruned to eliminate duplicates Z: 28 10.802 1.943 0.354 0.365 0.778 0.481 CB 1.174 28 residues pruned to eliminate duplicates Z: 20 15.719 2.052 0.847 0.425 0.842 0.632 CB 1.222 20 residues pruned to eliminate duplicates Z: 23 19.528 2.014 0.490 0.454 0.909 0.500 CB 1.599 23 residues pruned to eliminate duplicates Z: 53 20.907 1.969 0.465 0.368 0.885 0.519 CB 1.310 47 residues pruned to eliminate duplicates Z: 53 24.984 2.065 0.428 0.475 0.923 0.615 CB 1.305 53 residues pruned to eliminate duplicates Z: 14 17.738 1.990 0.672 0.565 0.846 0.692 C 1.640 14 residues pruned to eliminate duplicates Z: 31 17.012 1.952 0.405 0.358 0.900 0.533 CB 1.467 31 residues pruned to eliminate duplicates Z: 19 20.556 2.068 0.680 0.490 0.889 0.722 CB 1.585 19 residues pruned to eliminate duplicates Z: 21 20.053 2.099 0.801 0.471 0.750 0.500 CB 1.629 21 residues pruned to eliminate duplicates Z: 17 13.863 2.085 0.440 0.396 0.938 0.562 CB 1.374 17 residues pruned to eliminate duplicates Z: 16 16.430 2.004 0.857 0.523 0.867 0.800 CB 1.286 16 residues pruned to eliminate duplicates Z: 9 5.409 1.485 0.570 0.435 0.875 0.500 CB 1.002 Z: 31 28.821 2.098 0.642 0.568 0.900 0.700 CB 1.590 31 residues pruned to eliminate duplicates Z: 6 12.034 2.056 0.865 0.820 1.000 1.000 CA 1.063 6 residues pruned to eliminate duplicates Z: 10 13.676 2.022 0.816 0.529 0.889 0.667 CA 1.357 10 residues pruned to eliminate duplicates Z: 14 14.903 2.082 1.022 0.410 0.846 0.538 CA 1.276 14 residues pruned to eliminate duplicates Z: 23 23.720 2.082 0.664 0.484 0.909 0.591 CA 1.631 23 residues pruned to eliminate duplicates Z: 14 8.595 1.926 0.613 0.352 0.769 0.538 CB 1.171 14 residues pruned to eliminate duplicates Z: 11 6.752 1.877 0.296 0.427 0.900 0.500 CB 1.052 11 residues pruned to eliminate duplicates Z: 23 21.141 2.087 0.892 0.446 0.818 0.545 CB 1.475 23 residues pruned to eliminate duplicates Z: 22 22.424 2.097 0.748 0.507 0.905 0.619 CB 1.466 22 residues pruned to eliminate duplicates Z: 8 5.270 1.765 0.478 0.491 0.857 0.429 CB 0.899 8 residues pruned to eliminate duplicates Z: 27 17.640 2.092 0.420 0.523 0.885 0.577 CB 1.287 27 residues pruned to eliminate duplicates Z: 47 23.512 2.060 0.595 0.405 0.826 0.630 CB 1.411 47 residues pruned to eliminate duplicates Z: 32 22.200 2.109 0.440 0.484 0.968 0.581 CB 1.379 32 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 6.009 1.705 0.224 0.615 0.875 0.500 CA 1.044 9 residues pruned to eliminate duplicates Z: 9 3.932 1.667 0.276 0.507 0.625 0.250 CB 1.038 9 residues pruned to eliminate duplicates Z: 8 4.865 1.792 0.352 0.565 0.714 0.571 CB 0.998 9 residues pruned to eliminate duplicates Z: 6 4.169 1.550 0.427 0.619 0.800 0.400 CB 0.942 6 residues pruned to eliminate duplicates Z: 6 7.299 1.920 0.601 0.547 1.000 0.600 CB 1.014 6 residues pruned to eliminate duplicates Z: 9 7.817 1.715 0.335 0.626 1.000 0.625 CB 1.072 9 residues pruned to eliminate duplicates Z: 24 11.724 1.919 0.352 0.270 0.913 0.478 CB 1.339 24 residues pruned to eliminate duplicates Z: 35 22.305 2.063 0.577 0.445 0.912 0.559 CB 1.366 35 residues pruned to eliminate duplicates Z: 41 21.557 2.146 0.494 0.382 0.875 0.475 CB 1.378 41 residues pruned to eliminate duplicates Z: 12 8.148 1.930 0.482 0.242 0.909 0.545 CB 1.273 12 residues pruned to eliminate duplicates Z: 36 23.282 2.102 0.515 0.445 0.943 0.600 CB 1.387 36 residues pruned to eliminate duplicates Z: 24 12.272 1.908 0.412 0.326 0.870 0.478 CB 1.322 24 residues pruned to eliminate duplicates Z: 21 11.635 1.918 0.414 0.302 0.900 0.400 CB 1.329 21 residues pruned to eliminate duplicates Z: 39 20.427 2.002 0.493 0.443 0.895 0.447 CB 1.314 39 residues pruned to eliminate duplicates Z: 37 21.025 1.994 0.461 0.440 0.972 0.639 CB 1.317 37 residues pruned to eliminate duplicates Z: 21 12.087 1.944 0.435 0.313 0.950 0.350 CB 1.254 21 residues pruned to eliminate duplicates Z: 21 15.092 2.056 0.461 0.347 0.950 0.450 CB 1.396 21 residues pruned to eliminate duplicates Z: 34 21.368 2.085 0.438 0.464 0.939 0.515 CB 1.370 34 residues pruned to eliminate duplicates Z: 29 18.704 2.037 0.535 0.507 0.857 0.500 CB 1.310 29 residues pruned to eliminate duplicates Z: 21 12.135 1.949 0.426 0.298 0.950 0.450 CB 1.287 21 residues pruned to eliminate duplicates Z: 35 20.932 2.084 0.409 0.446 0.941 0.588 CB 1.374 35 residues pruned to eliminate duplicates Z: 36 21.849 2.055 0.580 0.443 0.886 0.514 CB 1.362 36 residues pruned to eliminate duplicates Z: 20 18.081 2.154 0.522 0.549 0.895 0.684 CB 1.348 20 residues pruned to eliminate duplicates Z: 31 19.160 2.044 0.670 0.452 0.867 0.600 CB 1.241 31 residues pruned to eliminate duplicates Z: 36 21.081 2.051 0.420 0.436 0.971 0.571 CB 1.345 36 residues pruned to eliminate duplicates Z: 19 16.655 2.091 0.544 0.539 0.889 0.667 CB 1.317 19 residues pruned to eliminate duplicates Z: 31 18.375 2.047 0.466 0.397 0.867 0.567 CB 1.438 31 residues pruned to eliminate duplicates Z: 59 27.796 2.097 0.662 0.390 0.828 0.552 CB 1.421 62 residues pruned to eliminate duplicates Z: 6 4.309 1.689 0.811 0.401 0.600 0.400 CA 1.165 6 residues pruned to eliminate duplicates Z: 18 16.259 2.096 0.473 0.540 0.882 0.706 CB 1.392 18 residues pruned to eliminate duplicates Z: 45 20.889 2.044 0.613 0.371 0.818 0.500 CB 1.340 45 residues pruned to eliminate duplicates Z: 42 20.313 2.100 0.438 0.386 0.854 0.512 CB 1.390 42 residues pruned to eliminate duplicates Z: 20 15.457 2.016 0.480 0.480 0.842 0.684 CB 1.441 20 residues pruned to eliminate duplicates Z: 43 19.002 2.080 0.424 0.370 0.833 0.452 CB 1.366 43 residues pruned to eliminate duplicates Z: 7 6.630 1.828 0.554 0.346 1.000 0.833 CB 1.125 7 residues pruned to eliminate duplicates Z: 34 17.634 2.033 0.431 0.436 0.909 0.485 CB 1.240 34 residues pruned to eliminate duplicates Z: 22 10.125 1.875 0.526 0.348 0.857 0.333 CB 1.062 22 residues pruned to eliminate duplicates Z: 15 9.854 1.995 0.659 0.300 0.857 0.357 CB 1.160 15 residues pruned to eliminate duplicates Z: 14 8.685 2.037 0.746 0.241 0.692 0.231 CB 1.321 14 residues pruned to eliminate duplicates Z: 29 17.351 2.027 0.535 0.350 0.893 0.536 CB 1.389 29 residues pruned to eliminate duplicates Z: 43 17.367 1.968 0.413 0.365 0.857 0.452 CB 1.300 43 residues pruned to eliminate duplicates Z: 16 7.614 1.894 0.664 0.220 0.800 0.267 CB 1.082 16 residues pruned to eliminate duplicates Z: 42 21.265 2.060 0.613 0.400 0.902 0.512 CB 1.230 42 residues pruned to eliminate duplicates Z: 26 23.328 2.035 0.740 0.494 0.920 0.560 CB 1.441 26 residues pruned to eliminate duplicates Z: 45 28.171 2.067 0.590 0.456 0.909 0.614 CB 1.486 45 residues pruned to eliminate duplicates Z: 30 25.866 2.044 0.874 0.452 0.862 0.621 CB 1.527 30 residues pruned to eliminate duplicates Z: 26 22.900 2.121 0.630 0.446 0.880 0.560 CA 1.591 26 residues pruned to eliminate duplicates Z: 30 19.791 1.898 0.709 0.434 0.862 0.517 CB 1.407 30 residues pruned to eliminate duplicates Z: 28 22.961 2.050 0.918 0.473 0.815 0.630 CB 1.417 28 residues pruned to eliminate duplicates Z: 37 24.885 2.106 0.755 0.447 0.806 0.500 CB 1.472 37 residues pruned to eliminate duplicates Z: 23 17.234 1.970 0.889 0.373 0.727 0.318 CB 1.556 23 residues pruned to eliminate duplicates Z: 22 24.871 2.143 0.842 0.454 0.857 0.619 CA 1.683 22 residues pruned to eliminate duplicates Z: 28 26.422 2.100 0.832 0.491 0.889 0.704 CB 1.500 28 residues pruned to eliminate duplicates Z: 28 23.578 2.125 0.756 0.441 0.852 0.556 CB 1.517 28 residues pruned to eliminate duplicates Z: 55 31.800 2.121 0.799 0.414 0.833 0.537 CB 1.489 53 residues pruned to eliminate duplicates Z: 6 5.490 1.669 0.493 0.437 1.000 0.400 CA 1.052 6 residues pruned to eliminate duplicates Z: 31 23.547 2.026 0.825 0.461 0.800 0.633 CB 1.513 31 residues pruned to eliminate duplicates Z: 27 26.639 2.094 0.841 0.507 0.846 0.654 CB 1.590 27 residues pruned to eliminate duplicates Z: 28 23.100 2.015 0.622 0.456 0.926 0.593 CB 1.537 28 residues pruned to eliminate duplicates Z: 54 31.411 2.089 0.548 0.472 0.887 0.604 CB 1.547 52 residues pruned to eliminate duplicates Z: 7 7.330 1.641 0.469 0.468 1.000 0.500 CB 1.283 7 residues pruned to eliminate duplicates Z: 30 22.975 2.108 0.473 0.419 0.931 0.621 CA 1.606 30 residues pruned to eliminate duplicates Z: 33 28.758 2.200 0.790 0.440 0.875 0.625 CB 1.570 33 residues pruned to eliminate duplicates Z: 44 30.768 2.108 0.849 0.437 0.837 0.605 CB 1.534 44 residues pruned to eliminate duplicates Z: 25 17.759 2.138 0.412 0.395 0.875 0.625 CB 1.534 25 residues pruned to eliminate duplicates Z: 31 30.468 2.167 0.737 0.542 0.900 0.667 CB 1.575 31 residues pruned to eliminate duplicates Z: 32 28.029 2.145 0.529 0.491 0.903 0.677 CB 1.714 32 residues pruned to eliminate duplicates Z: 49 31.269 2.099 0.596 0.480 0.917 0.583 CB 1.499 52 residues pruned to eliminate duplicates Z: 6 4.026 1.578 0.201 0.318 1.000 0.400 CA 1.161 Z: 6 3.158 1.456 0.299 0.432 0.800 0.600 CA 1.002 Z: 6 3.465 1.638 0.372 0.341 0.800 0.400 CA 1.025 Z: 6 3.392 1.423 0.501 0.421 0.800 0.600 CA 0.963 6 1.833 1.703 0.197 0.228 0.600 0.200 CA 0.921 ? Z: 6 3.660 1.363 0.665 0.481 1.000 0.800 C 0.735 6 residues pruned to eliminate duplicates 80 residues left after pruning, divided into chains as follows: A: 7 B: 19 C: 54 CC for partial structure against native data = 25.91 % ------------------------------------------------------------------------------ Global autotracing cycle 6 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.371, Connect. = 0.740 for dens.mod. cycle 1 = 0.301, Contrast = 0.421, Connect. = 0.759 for dens.mod. cycle 2 = 0.301, Contrast = 0.509, Connect. = 0.793 for dens.mod. cycle 3 = 0.301, Contrast = 0.515, Connect. = 0.795 for dens.mod. cycle 4 = 0.301, Contrast = 0.529, Connect. = 0.798 for dens.mod. cycle 5 = 0.301, Contrast = 0.537, Connect. = 0.800 for dens.mod. cycle 6 = 0.301, Contrast = 0.547, Connect. = 0.803 for dens.mod. cycle 7 = 0.301, Contrast = 0.554, Connect. = 0.804 for dens.mod. cycle 8 = 0.301, Contrast = 0.562, Connect. = 0.806 for dens.mod. cycle 9 = 0.301, Contrast = 0.568, Connect. = 0.807 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 3.49 - 2.76 - 2.41 - 2.18 - 2.03 - 1.90 - 1.81 - 1.73 - 1.66 - 1.61 0.687 0.706 0.613 0.556 0.623 0.678 0.615 0.528 0.493 0.484 0.873 0.891 0.785 0.695 0.785 0.847 0.765 0.651 0.596 0.573 N 1391 1402 1380 1460 1333 1481 1318 1432 1455 1234 Estimated mean FOM = 0.599 Pseudo-free CC = 63.17 % Best trace (cycle 2 with CC 31.08%) was saved as ./2ilb-1.6-parrot-noncs/2ilb-1.6-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.4 - Setup, data input and phasing 1.7 - FFTs and peak-searches 10.6 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 785.1 - Tripeptide search 2212.4 - Chain tracing 0.0 - NCS analysis 2.7 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:59:43 Total time: 3013.27 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 50.44 Used memory is bytes: 25192384