++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:24:33 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: ./1vr3-2.1-parrot-hancs/1vr3-2.1-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vr3-2.1-parrot-hancs/1vr3-2.1-parrot-hancs.ins Phases from ./1vr3-2.1-parrot-hancs/1vr3-2.1-parrot-hancs.phi Native data from ./1vr3-2.1-parrot-hancs/1vr3-2.1-parrot-hancs.hkl Listing output to ./1vr3-2.1-parrot-hancs/1vr3-2.1-parrot-hancs.lst Phases output to ./1vr3-2.1-parrot-hancs/1vr3-2.1-parrot-hancs.phs Poly-Ala trace output to ./1vr3-2.1-parrot-hancs/1vr3-2.1-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 41 21 2 Allowed origin shift code: 9 23090 Reflections read from file ./1vr3-2.1-parrot-hancs/1vr3-2.1-parrot-hancs.phi 23090 Reflections read from file ./1vr3-2.1-parrot-hancs/1vr3-2.1-parrot-hancs.hkl 23090 Unique data, highest resolution = 2.060 Angstroms Anisotropic scaling: intensities multiplied by -0.000033h^2 -0.000033k^2 +0.000053l^2 +0.000000kl +0.000000hl +0.000000hk 14 Reflections with d > 2.260 and 0 in range 2.260 > d > 2.060 added Density sharpening factor set to 0.66 Fourier grid = 128 x 128 x 22 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.709 = 0.300, Contrast = 0.460, Connect. = 0.649 for dens.mod. cycle 1 = 0.300, Contrast = 0.616, Connect. = 0.690 for dens.mod. cycle 2 = 0.300, Contrast = 0.960, Connect. = 0.759 for dens.mod. cycle 3 = 0.300, Contrast = 1.100, Connect. = 0.781 for dens.mod. cycle 4 = 0.300, Contrast = 1.165, Connect. = 0.794 for dens.mod. cycle 5 = 0.300, Contrast = 1.199, Connect. = 0.801 for dens.mod. cycle 6 = 0.300, Contrast = 1.214, Connect. = 0.806 for dens.mod. cycle 7 = 0.300, Contrast = 1.220, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 1.221, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 1.220, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 958 peaks > 0.5 sigma used to seed fragment search Space for about 392 unique residues taking solvent into account 244 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 36.536 2.413 1.199 0.856 0.909 0.636 CA 1.684 B: 14 31.472 2.215 1.303 0.760 0.846 0.538 CB 1.606 14 residues pruned to eliminate duplicates C: 15 34.231 2.163 1.173 0.828 0.857 0.786 CB 1.711 12 residues pruned to eliminate duplicates D: 13 31.010 2.298 1.243 0.812 0.750 0.500 CA 1.764 13 residues pruned to eliminate duplicates E: 14 31.420 2.270 1.036 0.724 1.000 0.615 CB 1.541 14 residues pruned to eliminate duplicates F: 38 37.285 2.213 1.014 0.523 0.892 0.514 CB 1.508 G: 12 33.775 2.398 0.997 0.814 1.000 0.636 CB 1.619 12 residues pruned to eliminate duplicates H: 10 17.856 2.069 1.256 0.484 0.889 0.778 CB 1.458 I: 10 27.356 2.025 1.003 0.892 1.000 0.444 CA 1.614 J: 9 23.904 2.181 0.895 0.866 0.875 0.250 CA 1.711 9 residues pruned to eliminate duplicates K: 51 61.473 2.305 1.070 0.618 0.960 0.720 CB 1.698 25 residues pruned to eliminate duplicates L: 12 33.992 2.397 0.970 0.894 0.909 0.818 CA 1.712 12 residues pruned to eliminate duplicates M: 10 12.314 1.875 0.550 0.617 0.889 0.556 CA 1.421 10 residues pruned to eliminate duplicates N: 47 44.263 2.238 1.026 0.529 0.870 0.565 CB 1.609 38 residues pruned to eliminate duplicates O: 65 69.903 2.341 1.246 0.576 0.938 0.578 CB 1.646 36 residues pruned to eliminate duplicates P: 13 25.284 2.276 0.533 0.861 0.917 0.750 CA 1.677 13 residues pruned to eliminate duplicates Q: 11 37.160 2.393 1.248 0.810 1.000 0.900 CB 1.668 11 residues pruned to eliminate duplicates R: 10 15.741 2.121 1.200 0.545 0.778 0.556 CB 1.384 10 residues pruned to eliminate duplicates S: 10 29.807 2.087 1.150 0.873 1.000 0.667 CA 1.613 10 residues pruned to eliminate duplicates T: 10 26.933 2.085 0.897 0.865 1.000 0.778 CA 1.663 10 residues pruned to eliminate duplicates U: 12 22.176 2.253 1.006 0.550 0.909 0.727 CB 1.551 12 residues pruned to eliminate duplicates V: 10 51.040 2.551 1.468 0.917 1.000 0.667 CB 1.907 10 residues pruned to eliminate duplicates W: 75 64.481 2.286 1.038 0.567 0.932 0.568 CB 1.616 75 residues pruned to eliminate duplicates X: 42 46.634 2.297 1.363 0.437 0.878 0.610 CB 1.630 42 residues pruned to eliminate duplicates Y: 26 47.261 2.287 1.255 0.617 1.000 0.680 CA 1.641 26 residues pruned to eliminate duplicates Z: 51 58.767 2.301 1.011 0.614 0.960 0.660 CB 1.679 51 residues pruned to eliminate duplicates Z: 13 22.802 1.942 0.726 0.892 1.000 0.917 CA 1.410 13 residues pruned to eliminate duplicates Z: 9 13.003 2.064 0.871 0.434 0.750 0.625 CA 1.699 8 residues pruned to eliminate duplicates Z: 16 25.045 2.053 0.538 0.896 1.000 0.867 CA 1.467 Z: 76 71.600 2.313 1.239 0.593 0.933 0.720 CB 1.565 76 residues pruned to eliminate duplicates Z: 51 54.327 2.274 1.121 0.524 0.940 0.540 CB 1.655 51 residues pruned to eliminate duplicates Z: 16 26.921 2.048 0.577 0.916 1.000 0.867 CA 1.520 16 residues pruned to eliminate duplicates Z: 82 62.546 2.286 1.026 0.517 0.938 0.593 CB 1.572 82 residues pruned to eliminate duplicates Z: 16 26.353 2.040 0.613 0.919 1.000 0.800 CA 1.457 16 residues pruned to eliminate duplicates Z: 15 22.565 2.054 0.455 0.845 1.000 0.714 CA 1.501 16 residues pruned to eliminate duplicates Z: 52 60.001 2.256 1.119 0.616 0.961 0.510 CB 1.638 52 residues pruned to eliminate duplicates Z: 53 50.488 2.283 1.117 0.477 0.962 0.596 CB 1.542 53 residues pruned to eliminate duplicates Z: 10 26.069 2.040 1.201 0.854 0.889 0.222 CA 1.609 10 residues pruned to eliminate duplicates Z: 14 27.749 2.159 0.903 0.917 0.923 0.538 CB 1.433 14 residues pruned to eliminate duplicates Z: 33 45.644 2.313 1.255 0.564 0.906 0.594 CB 1.604 33 residues pruned to eliminate duplicates Z: 10 17.720 2.104 1.260 0.441 0.778 0.778 CB 1.696 10 residues pruned to eliminate duplicates Z: 14 31.216 2.166 0.817 0.940 1.000 0.923 CB 1.528 14 residues pruned to eliminate duplicates Z: 66 49.285 2.254 0.965 0.486 0.877 0.554 CB 1.595 66 residues pruned to eliminate duplicates Z: 10 25.065 2.082 0.822 0.900 1.000 0.889 CA 1.574 10 residues pruned to eliminate duplicates Z: 12 20.883 1.969 0.697 0.911 1.000 0.818 CA 1.335 12 residues pruned to eliminate duplicates Z: 73 57.169 2.306 1.058 0.464 0.903 0.514 CB 1.631 73 residues pruned to eliminate duplicates Z: 19 22.665 2.180 1.077 0.465 0.833 0.722 CB 1.467 19 residues pruned to eliminate duplicates Z: 18 25.020 2.137 1.215 0.532 0.824 0.647 CB 1.508 18 residues pruned to eliminate duplicates Z: 15 27.371 2.113 0.652 0.890 1.000 0.786 CA 1.507 15 residues pruned to eliminate duplicates Z: 16 30.177 2.068 0.776 0.927 1.000 0.733 CB 1.487 16 residues pruned to eliminate duplicates Z: 45 43.977 2.291 1.128 0.516 0.818 0.500 CB 1.636 45 residues pruned to eliminate duplicates Z: 25 24.211 2.183 0.834 0.415 0.833 0.625 CB 1.619 25 residues pruned to eliminate duplicates Z: 24 26.177 2.184 0.807 0.489 0.870 0.565 CB 1.609 24 residues pruned to eliminate duplicates Z: 12 26.196 1.949 1.021 0.929 1.000 0.909 CA 1.403 12 residues pruned to eliminate duplicates Z: 22 15.276 1.992 0.645 0.296 0.905 0.524 CB 1.413 Z: 15 27.691 2.144 0.859 0.874 0.857 0.857 CB 1.577 15 residues pruned to eliminate duplicates Z: 7 8.201 2.048 0.679 0.602 0.667 0.333 CB 1.326 7 residues pruned to eliminate duplicates Z: 15 30.807 2.127 0.826 0.880 1.000 0.786 CA 1.537 15 residues pruned to eliminate duplicates Z: 8 11.191 2.103 0.552 0.675 0.714 0.571 CA 1.544 8 residues pruned to eliminate duplicates Z: 11 21.517 2.008 0.864 0.901 1.000 0.800 CA 1.298 11 residues pruned to eliminate duplicates Z: 6 5.847 1.751 0.882 0.489 0.600 0.600 CB 1.337 Z: 40 40.468 2.267 1.083 0.503 0.872 0.590 CB 1.570 40 residues pruned to eliminate duplicates Z: 17 28.276 2.257 1.328 0.501 0.812 0.562 CB 1.653 17 residues pruned to eliminate duplicates Z: 48 43.757 2.207 0.884 0.492 0.936 0.638 CB 1.653 48 residues pruned to eliminate duplicates Z: 36 34.460 2.004 0.953 0.628 0.914 0.657 CB 1.443 36 residues pruned to eliminate duplicates Z: 36 47.760 2.329 1.110 0.574 0.914 0.571 CB 1.674 36 residues pruned to eliminate duplicates Z: 68 62.237 2.234 1.044 0.605 0.925 0.642 CB 1.628 66 residues pruned to eliminate duplicates Z: 20 15.436 2.018 0.514 0.334 0.947 0.474 CB 1.468 20 residues pruned to eliminate duplicates Z: 26 30.921 2.238 0.998 0.507 0.920 0.480 CB 1.494 26 residues pruned to eliminate duplicates Z: 16 15.274 1.999 0.672 0.484 0.867 0.600 CB 1.383 16 residues pruned to eliminate duplicates Z: 13 21.940 2.051 0.863 0.510 1.000 0.583 CB 1.641 13 residues pruned to eliminate duplicates Z: 6 8.881 1.749 0.824 0.670 0.800 0.400 CA 1.330 Z: 8 12.294 1.947 0.877 0.551 0.857 0.714 CB 1.412 8 residues pruned to eliminate duplicates Z: 10 15.221 2.176 1.017 0.304 0.889 0.556 CA 1.617 11 residues pruned to eliminate duplicates Z: 10 15.797 1.975 0.683 0.820 0.889 0.889 CA 1.350 10 residues pruned to eliminate duplicates Z: 53 53.445 2.257 0.905 0.596 0.942 0.712 CB 1.669 53 residues pruned to eliminate duplicates Z: 7 5.041 1.951 0.085 0.643 0.833 0.667 CB 1.020 Z: 28 36.994 2.212 0.894 0.559 0.963 0.556 CB 1.666 28 residues pruned to eliminate duplicates Z: 78 56.244 2.269 1.054 0.459 0.909 0.468 CB 1.576 78 residues pruned to eliminate duplicates Z: 50 61.303 2.324 1.128 0.611 0.939 0.653 CB 1.697 50 residues pruned to eliminate duplicates Z: 9 7.013 1.905 0.805 0.365 0.625 0.250 CA 1.334 9 residues pruned to eliminate duplicates Z: 14 17.733 2.156 0.960 0.544 0.846 0.615 CB 1.317 14 residues pruned to eliminate duplicates Z: 50 57.326 2.305 1.061 0.597 0.939 0.694 CB 1.674 50 residues pruned to eliminate duplicates Z: 10 17.343 2.188 0.968 0.519 0.889 0.667 CB 1.482 10 residues pruned to eliminate duplicates Z: 51 56.492 2.274 1.095 0.607 0.900 0.620 CB 1.684 51 residues pruned to eliminate duplicates Z: 17 17.882 1.949 0.870 0.446 0.812 0.625 CB 1.597 17 residues pruned to eliminate duplicates Z: 6 3.828 1.600 0.588 0.777 1.000 0.200 CB 0.528 Z: 17 16.827 2.120 0.689 0.358 0.938 0.688 CB 1.460 18 residues pruned to eliminate duplicates Z: 16 30.017 2.053 0.804 0.886 1.000 0.733 CA 1.509 15 residues pruned to eliminate duplicates Z: 10 25.326 1.974 0.840 0.887 1.000 1.000 CA 1.675 10 residues pruned to eliminate duplicates Z: 21 28.997 2.286 1.092 0.584 0.800 0.650 CB 1.564 21 residues pruned to eliminate duplicates Z: 21 14.926 2.000 0.531 0.310 0.850 0.550 CB 1.583 20 residues pruned to eliminate duplicates Z: 9 22.976 2.050 0.739 0.828 1.000 0.625 CA 1.716 9 residues pruned to eliminate duplicates Z: 40 46.579 2.279 0.862 0.566 0.974 0.641 CB 1.692 40 residues pruned to eliminate duplicates Z: 40 45.167 2.303 1.077 0.596 0.923 0.564 CB 1.493 40 residues pruned to eliminate duplicates Z: 8 11.700 1.806 0.653 0.613 1.000 0.714 CA 1.331 8 residues pruned to eliminate duplicates Z: 12 20.427 1.964 0.669 0.879 1.000 0.636 CA 1.363 12 residues pruned to eliminate duplicates Z: 23 10.747 1.929 0.551 0.241 0.727 0.455 CB 1.422 21 residues pruned to eliminate duplicates Z: 10 22.636 2.106 0.692 0.920 1.000 1.000 CA 1.491 10 residues pruned to eliminate duplicates Z: 12 18.691 1.938 0.543 0.921 1.000 0.636 CA 1.326 12 residues pruned to eliminate duplicates Z: 51 57.400 2.248 1.147 0.573 0.940 0.560 CB 1.667 51 residues pruned to eliminate duplicates Z: 51 55.459 2.292 0.944 0.587 0.940 0.720 CB 1.722 51 residues pruned to eliminate duplicates Z: 6 5.550 1.656 0.533 0.462 0.800 0.600 CB 1.270 Z: 55 34.287 2.114 0.934 0.407 0.833 0.481 CB 1.510 55 residues pruned to eliminate duplicates Z: 7 4.263 1.896 -0.162 0.814 1.000 1.000 CB 0.833 Z: 19 15.661 2.067 0.884 0.268 0.833 0.500 CB 1.481 21 residues pruned to eliminate duplicates Z: 16 28.989 2.042 0.732 0.916 1.000 0.800 CA 1.495 16 residues pruned to eliminate duplicates Z: 13 24.297 2.194 0.556 0.897 1.000 0.917 CA 1.471 13 residues pruned to eliminate duplicates Z: 9 19.561 2.224 0.972 0.657 1.000 0.750 CB 1.363 9 residues pruned to eliminate duplicates Z: 39 38.902 2.203 1.037 0.526 0.895 0.658 CB 1.532 39 residues pruned to eliminate duplicates Z: 11 18.971 2.057 0.537 0.915 1.000 0.900 CA 1.341 11 residues pruned to eliminate duplicates Z: 60 57.624 2.257 1.092 0.559 0.932 0.627 CB 1.609 60 residues pruned to eliminate duplicates Z: 16 27.285 2.039 0.767 0.916 0.933 0.800 CA 1.479 16 residues pruned to eliminate duplicates Z: 34 17.273 1.914 0.726 0.326 0.788 0.545 CB 1.399 33 residues pruned to eliminate duplicates Z: 6 4.763 1.765 -0.162 0.825 1.000 0.800 N 1.087 Z: 14 21.791 2.040 0.796 0.540 1.000 0.692 CB 1.586 14 residues pruned to eliminate duplicates Z: 16 5.338 1.665 0.374 0.258 0.733 0.467 CB 1.085 16 residues pruned to eliminate duplicates Z: 14 7.399 2.030 0.480 0.189 0.692 0.462 CB 1.432 14 residues pruned to eliminate duplicates Z: 6 2.726 1.581 0.061 0.438 0.600 0.600 O 1.291 10 1.926 1.491 0.089 0.449 0.667 0.333 CB 0.625 ? Z: 17 20.366 2.061 0.640 0.669 0.938 0.750 CA 1.374 17 residues pruned to eliminate duplicates Z: 6 3.979 2.015 -0.342 0.642 1.000 0.800 CB 1.174 Z: 7 4.648 1.869 0.682 0.314 0.500 0.333 C 1.483 7 residues pruned to eliminate duplicates Z: 15 37.926 2.303 1.366 0.523 1.000 0.571 CA 1.818 15 residues pruned to eliminate duplicates Z: 6 4.403 1.719 0.056 0.668 1.000 0.800 N 0.929 6 residues pruned to eliminate duplicates Z: 19 12.974 2.098 0.572 0.314 0.778 0.500 CB 1.465 19 residues pruned to eliminate duplicates Z: 12 20.595 1.962 0.647 0.875 1.000 0.909 CA 1.397 12 residues pruned to eliminate duplicates Z: 7 2.687 1.780 0.202 0.244 0.667 0.500 CB 1.034 Z: 10 5.542 1.915 -0.012 0.453 0.778 0.333 CB 1.318 5 residues pruned to eliminate duplicates Z: 34 23.990 2.030 0.749 0.503 0.818 0.515 CB 1.433 34 residues pruned to eliminate duplicates Z: 13 20.501 1.884 0.995 0.652 1.000 0.667 CA 1.367 13 residues pruned to eliminate duplicates Z: 8 18.781 1.995 0.801 0.792 1.000 0.857 CA 1.529 8 residues pruned to eliminate duplicates Z: 53 60.844 2.286 1.071 0.621 0.942 0.635 CB 1.687 53 residues pruned to eliminate duplicates Z: 12 18.713 1.896 0.691 0.894 1.000 0.818 CA 1.262 12 residues pruned to eliminate duplicates Z: 46 45.793 2.227 0.934 0.589 0.867 0.622 CB 1.679 46 residues pruned to eliminate duplicates Z: 13 12.377 2.083 0.542 0.273 0.917 0.583 CA 1.569 13 residues pruned to eliminate duplicates Z: 78 55.026 2.281 0.937 0.498 0.922 0.584 CB 1.543 78 residues pruned to eliminate duplicates Z: 11 36.405 2.448 0.971 0.879 1.000 0.500 CB 1.730 11 residues pruned to eliminate duplicates Z: 7 6.060 1.937 0.967 0.387 0.833 0.667 CB 0.879 Z: 25 35.592 2.275 0.821 0.604 0.958 0.667 CB 1.657 25 residues pruned to eliminate duplicates Z: 44 45.242 2.265 1.036 0.550 0.860 0.558 CB 1.656 44 residues pruned to eliminate duplicates Z: 31 17.542 1.878 0.666 0.396 0.867 0.400 CB 1.318 26 residues pruned to eliminate duplicates Z: 13 9.116 1.707 0.562 0.443 0.917 0.500 CA 1.142 13 residues pruned to eliminate duplicates Z: 8 10.070 1.944 0.273 0.634 1.000 0.571 CB 1.356 8 residues pruned to eliminate duplicates Z: 41 49.127 2.268 1.201 0.567 0.950 0.675 CB 1.534 41 residues pruned to eliminate duplicates Z: 28 23.001 2.174 0.804 0.474 0.852 0.556 CB 1.360 34 residues pruned to eliminate duplicates Z: 14 9.907 1.845 0.703 0.435 0.846 0.538 CB 1.105 14 residues pruned to eliminate duplicates Z: 18 21.199 2.027 0.605 0.774 0.941 0.882 CB 1.318 18 residues pruned to eliminate duplicates Z: 20 25.668 2.201 1.292 0.425 0.895 0.632 CB 1.411 20 residues pruned to eliminate duplicates Z: 11 20.624 2.060 0.866 0.872 1.000 0.800 CA 1.237 11 residues pruned to eliminate duplicates Z: 50 31.681 2.151 1.002 0.412 0.816 0.490 CB 1.412 50 residues pruned to eliminate duplicates Z: 25 18.962 2.031 0.627 0.425 0.833 0.625 CB 1.521 25 residues pruned to eliminate duplicates Z: 36 39.353 2.211 0.891 0.539 0.914 0.686 CB 1.675 36 residues pruned to eliminate duplicates Z: 15 9.676 1.641 0.901 0.249 0.786 0.286 N 1.410 Z: 21 17.387 2.063 0.888 0.419 0.800 0.600 CB 1.358 21 residues pruned to eliminate duplicates Z: 10 6.127 1.728 0.452 0.633 0.778 0.667 CB 0.924 Z: 12 18.452 1.954 0.544 0.907 1.000 0.909 CA 1.310 12 residues pruned to eliminate duplicates Z: 48 43.615 2.177 1.105 0.481 0.915 0.553 CB 1.546 48 residues pruned to eliminate duplicates Z: 21 26.950 2.093 0.823 0.718 0.900 0.900 CB 1.441 21 residues pruned to eliminate duplicates Z: 7 7.256 1.872 -0.038 0.591 1.000 0.667 CB 1.507 Z: 17 32.775 1.950 1.014 0.919 1.000 0.812 CA 1.471 17 residues pruned to eliminate duplicates Z: 52 32.817 2.014 0.876 0.393 0.922 0.451 CB 1.479 33 residues pruned to eliminate duplicates 179 residues left after pruning, divided into chains as follows: A: 179 CC for partial structure against native data = 41.58 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.733, Connect. = 0.740 for dens.mod. cycle 1 = 0.300, Contrast = 0.862, Connect. = 0.776 for dens.mod. cycle 2 = 0.300, Contrast = 1.054, Connect. = 0.801 for dens.mod. cycle 3 = 0.300, Contrast = 1.096, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 1.129, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 1.145, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 1.158, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 1.164, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 1.169, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 1.170, Connect. = 0.812 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 392 unique residues taking solvent into account 246 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 38.860 2.474 1.083 0.895 0.909 0.818 CB 1.793 B: 12 44.217 2.498 1.152 0.881 1.000 0.727 CB 1.796 12 residues pruned to eliminate duplicates C: 13 33.261 2.393 0.774 0.918 1.000 0.750 CA 1.595 13 residues pruned to eliminate duplicates D: 13 27.017 2.373 0.435 0.907 1.000 0.917 CA 1.628 13 residues pruned to eliminate duplicates E: 15 34.482 2.217 1.165 0.799 0.929 0.857 CA 1.592 15 residues pruned to eliminate duplicates F: 13 28.805 2.363 0.584 0.896 1.000 0.750 CA 1.591 13 residues pruned to eliminate duplicates G: 13 28.741 2.351 0.922 0.809 0.833 0.833 CA 1.683 13 residues pruned to eliminate duplicates H: 28 40.810 2.316 1.125 0.516 0.963 0.519 CB 1.632 I: 13 29.909 2.355 0.747 0.918 0.917 0.833 CA 1.615 13 residues pruned to eliminate duplicates J: 53 52.741 2.328 1.067 0.505 0.923 0.596 CB 1.638 6 residues pruned to eliminate duplicates K: 31 46.691 2.356 1.088 0.571 0.933 0.600 CB 1.734 28 residues pruned to eliminate duplicates L: 28 28.736 2.297 1.005 0.459 0.778 0.556 CB 1.610 28 residues pruned to eliminate duplicates M: 9 21.828 2.311 0.676 0.901 0.875 0.750 CA 1.625 N: 13 23.956 1.883 0.982 0.843 1.000 0.833 CA 1.380 14 residues pruned to eliminate duplicates O: 13 42.668 2.359 1.334 0.926 1.000 0.917 CA 1.569 13 residues pruned to eliminate duplicates P: 31 38.463 2.285 1.086 0.561 0.867 0.633 CB 1.602 31 residues pruned to eliminate duplicates Q: 22 17.073 2.098 0.791 0.385 0.905 0.571 CB 1.238 10 residues pruned to eliminate duplicates R: 80 63.628 2.340 0.963 0.541 0.924 0.570 CB 1.620 80 residues pruned to eliminate duplicates S: 8 10.265 2.105 0.615 0.617 0.714 0.571 CB 1.430 T: 124 78.478 2.346 0.934 0.527 0.911 0.561 CB 1.668 102 residues pruned to eliminate duplicates U: 15 20.093 2.089 0.356 0.826 0.929 0.643 CB 1.539 V: 10 21.543 2.053 0.971 0.830 0.889 0.556 CA 1.501 9 residues pruned to eliminate duplicates W: 10 28.172 2.045 1.074 0.871 1.000 0.556 CA 1.615 10 residues pruned to eliminate duplicates X: 80 74.550 2.345 1.143 0.563 0.937 0.658 CB 1.676 91 residues pruned to eliminate duplicates Y: 11 9.984 1.968 0.707 0.294 0.700 0.200 CB 1.691 Z: 33 40.326 2.316 1.088 0.519 0.875 0.625 CB 1.653 33 residues pruned to eliminate duplicates Z: 35 32.979 2.320 1.098 0.361 0.853 0.559 CB 1.582 35 residues pruned to eliminate duplicates Z: 16 25.643 2.021 0.900 0.904 0.867 0.467 CB 1.417 14 residues pruned to eliminate duplicates Z: 12 34.299 2.411 0.931 0.851 1.000 0.818 CA 1.644 12 residues pruned to eliminate duplicates Z: 8 20.847 2.097 1.144 0.663 0.857 0.714 CB 1.759 8 residues pruned to eliminate duplicates Z: 25 28.458 2.302 0.938 0.436 0.833 0.667 CB 1.668 25 residues pruned to eliminate duplicates Z: 52 60.236 2.339 1.025 0.582 0.961 0.627 CB 1.713 53 residues pruned to eliminate duplicates Z: 15 24.607 2.110 0.880 0.572 0.929 0.786 CB 1.665 15 residues pruned to eliminate duplicates Z: 14 30.573 2.255 0.859 0.826 0.923 0.846 CA 1.653 14 residues pruned to eliminate duplicates Z: 13 21.376 1.935 0.830 0.808 0.917 0.667 CA 1.453 13 residues pruned to eliminate duplicates Z: 28 41.576 2.288 1.151 0.514 0.963 0.593 CB 1.665 28 residues pruned to eliminate duplicates Z: 17 32.680 2.056 0.869 0.918 1.000 0.625 CB 1.499 17 residues pruned to eliminate duplicates Z: 77 67.495 2.334 0.969 0.583 0.921 0.618 CB 1.689 77 residues pruned to eliminate duplicates Z: 8 12.478 2.124 0.558 0.524 0.857 0.571 O 1.625 8 residues pruned to eliminate duplicates Z: 10 23.201 2.030 0.794 0.897 1.000 1.000 CA 1.520 10 residues pruned to eliminate duplicates Z: 17 24.636 2.037 0.444 0.893 1.000 0.750 CB 1.503 17 residues pruned to eliminate duplicates Z: 15 28.268 2.191 0.512 0.864 1.000 0.714 CB 1.671 15 residues pruned to eliminate duplicates Z: 10 16.684 2.240 0.877 0.489 0.889 0.889 CB 1.505 10 residues pruned to eliminate duplicates Z: 45 39.972 2.327 0.709 0.470 0.932 0.545 CB 1.676 45 residues pruned to eliminate duplicates Z: 17 26.150 2.012 0.505 0.918 1.000 0.812 CA 1.523 17 residues pruned to eliminate duplicates Z: 40 35.900 2.243 1.039 0.491 0.846 0.538 CB 1.498 40 residues pruned to eliminate duplicates Z: 14 19.185 2.098 0.788 0.521 0.846 0.692 CB 1.642 14 residues pruned to eliminate duplicates Z: 48 37.300 2.314 0.797 0.440 0.872 0.426 CB 1.595 48 residues pruned to eliminate duplicates Z: 18 15.792 2.199 0.385 0.325 0.941 0.588 CB 1.619 Z: 27 41.096 2.261 1.033 0.550 0.962 0.654 CB 1.737 27 residues pruned to eliminate duplicates Z: 52 63.949 2.341 1.012 0.608 0.961 0.647 CB 1.786 52 residues pruned to eliminate duplicates Z: 43 31.750 2.266 1.025 0.435 0.762 0.619 CB 1.499 43 residues pruned to eliminate duplicates Z: 10 21.966 2.142 0.639 0.917 1.000 0.889 CA 1.471 10 residues pruned to eliminate duplicates Z: 22 34.141 2.301 0.924 0.560 0.952 0.571 CB 1.666 22 residues pruned to eliminate duplicates Z: 12 21.991 2.399 0.278 0.924 1.000 0.909 CA 1.518 12 residues pruned to eliminate duplicates Z: 12 16.124 2.087 0.803 0.562 0.909 0.545 CA 1.338 12 residues pruned to eliminate duplicates Z: 37 35.704 2.305 1.025 0.414 0.861 0.611 CB 1.620 37 residues pruned to eliminate duplicates Z: 151 84.443 2.313 0.940 0.524 0.913 0.580 CB 1.643 147 residues pruned to eliminate duplicates Z: 18 22.019 1.900 0.464 0.861 1.000 0.765 CA 1.411 18 residues pruned to eliminate duplicates Z: 12 34.106 2.434 0.792 0.890 1.000 0.818 CB 1.697 12 residues pruned to eliminate duplicates Z: 12 7.257 1.824 0.612 0.315 0.636 0.455 CB 1.436 12 residues pruned to eliminate duplicates Z: 14 23.317 2.082 0.416 0.858 1.000 0.615 CA 1.616 14 residues pruned to eliminate duplicates Z: 9 24.606 2.295 0.626 0.906 1.000 0.625 CA 1.658 9 residues pruned to eliminate duplicates Z: 11 23.870 2.015 0.815 0.854 1.000 0.800 CA 1.524 11 residues pruned to eliminate duplicates Z: 79 63.653 2.241 0.993 0.546 0.910 0.577 CB 1.695 84 residues pruned to eliminate duplicates Z: 14 21.832 1.999 0.874 0.557 0.923 0.846 CA 1.657 14 residues pruned to eliminate duplicates Z: 51 49.615 2.289 0.869 0.561 0.880 0.700 CB 1.756 51 residues pruned to eliminate duplicates Z: 83 56.126 2.325 0.902 0.470 0.890 0.610 CB 1.622 83 residues pruned to eliminate duplicates Z: 7 9.432 2.210 0.503 0.617 0.667 0.500 CA 1.557 7 residues pruned to eliminate duplicates Z: 17 28.393 2.027 0.606 0.896 1.000 0.812 CA 1.562 17 residues pruned to eliminate duplicates Z: 51 55.965 2.351 1.069 0.559 0.900 0.660 CB 1.706 51 residues pruned to eliminate duplicates Z: 125 85.344 2.346 0.956 0.541 0.944 0.597 CB 1.702 125 residues pruned to eliminate duplicates Z: 12 20.904 2.047 0.696 0.904 1.000 1.000 CA 1.293 12 residues pruned to eliminate duplicates Z: 13 11.146 2.071 0.635 0.339 0.833 0.667 CB 1.359 13 residues pruned to eliminate duplicates Z: 36 38.286 2.288 0.858 0.522 0.886 0.629 CB 1.683 36 residues pruned to eliminate duplicates Z: 14 18.286 2.077 0.744 0.403 0.923 0.462 CA 1.679 14 residues pruned to eliminate duplicates Z: 54 62.136 2.314 1.057 0.628 0.925 0.604 CB 1.720 54 residues pruned to eliminate duplicates Z: 16 29.464 2.104 0.659 0.889 1.000 0.733 CA 1.569 16 residues pruned to eliminate duplicates Z: 10 19.514 1.983 0.827 0.867 1.000 0.889 CA 1.314 10 residues pruned to eliminate duplicates Z: 24 27.836 2.315 0.868 0.579 0.826 0.609 CB 1.506 24 residues pruned to eliminate duplicates Z: 7 6.938 1.878 0.469 0.630 1.000 0.833 CB 0.908 Z: 22 27.363 2.218 0.948 0.500 0.857 0.571 CB 1.611 22 residues pruned to eliminate duplicates Z: 17 25.721 2.047 0.501 0.909 1.000 0.812 CB 1.486 17 residues pruned to eliminate duplicates Z: 53 36.902 2.206 0.828 0.448 0.846 0.385 CB 1.582 12 residues pruned to eliminate duplicates Z: 13 9.355 1.913 0.480 0.450 0.833 0.417 CB 1.205 8 residues pruned to eliminate duplicates Z: 29 41.607 2.290 1.102 0.537 0.929 0.607 CA 1.697 29 residues pruned to eliminate duplicates Z: 53 60.821 2.336 1.064 0.583 0.923 0.654 CB 1.749 53 residues pruned to eliminate duplicates Z: 22 12.534 1.963 0.447 0.318 0.810 0.619 CB 1.455 20 residues pruned to eliminate duplicates Z: 12 24.500 1.992 0.793 0.895 1.000 0.545 CA 1.482 12 residues pruned to eliminate duplicates Z: 11 24.129 2.414 0.435 0.857 0.900 0.600 CB 1.803 11 residues pruned to eliminate duplicates Z: 16 30.244 2.125 0.728 0.925 1.000 0.667 CB 1.492 16 residues pruned to eliminate duplicates Z: 29 47.061 2.342 1.331 0.577 0.929 0.679 CB 1.629 29 residues pruned to eliminate duplicates Z: 10 23.275 2.040 0.794 0.875 1.000 0.889 CA 1.541 10 residues pruned to eliminate duplicates Z: 74 55.561 2.345 0.996 0.447 0.877 0.521 CB 1.674 37 residues pruned to eliminate duplicates Z: 84 64.655 2.260 0.988 0.537 0.904 0.651 CB 1.686 30 residues pruned to eliminate duplicates Z: 22 12.072 1.853 0.628 0.403 0.905 0.714 CB 1.069 Z: 21 14.271 2.022 0.481 0.425 0.850 0.600 CB 1.356 21 residues pruned to eliminate duplicates Z: 7 5.460 1.988 0.088 0.664 0.833 0.667 CB 1.062 Z: 9 5.549 1.770 0.649 0.376 0.750 0.500 N 1.023 Z: 12 15.175 1.915 0.577 0.801 1.000 0.636 CA 1.164 12 residues pruned to eliminate duplicates Z: 7 12.753 2.072 1.100 0.569 0.833 0.667 N 1.343 Z: 41 54.394 2.410 1.249 0.560 0.875 0.600 CB 1.711 41 residues pruned to eliminate duplicates Z: 17 28.497 2.211 0.843 0.646 0.938 0.812 CB 1.628 17 residues pruned to eliminate duplicates Z: 7 5.671 1.994 0.089 0.655 0.833 0.667 CB 1.107 7 residues pruned to eliminate duplicates Z: 11 23.903 2.048 0.759 0.924 1.000 1.000 CA 1.474 11 residues pruned to eliminate duplicates Z: 41 51.711 2.305 1.051 0.546 0.950 0.675 CB 1.740 41 residues pruned to eliminate duplicates Z: 15 3.245 1.576 -0.109 0.412 0.857 0.571 CB 0.790 Z: 21 42.382 2.316 1.151 0.682 0.950 0.550 CB 1.694 25 residues pruned to eliminate duplicates Z: 23 39.643 2.340 1.045 0.636 0.909 0.682 CB 1.710 23 residues pruned to eliminate duplicates Z: 51 44.087 2.283 0.882 0.484 0.920 0.540 CB 1.603 51 residues pruned to eliminate duplicates Z: 17 10.384 1.958 0.662 0.281 0.875 0.562 CB 1.168 17 residues pruned to eliminate duplicates Z: 51 61.915 2.374 0.931 0.605 0.960 0.720 CB 1.801 51 residues pruned to eliminate duplicates Z: 42 55.997 2.394 1.048 0.597 0.927 0.585 CB 1.754 41 residues pruned to eliminate duplicates Z: 11 4.263 1.783 0.050 0.410 0.800 0.600 CB 0.990 11 residues pruned to eliminate duplicates Z: 48 31.989 2.161 0.782 0.415 0.830 0.489 CB 1.595 68 residues pruned to eliminate duplicates Z: 51 59.191 2.365 0.936 0.611 0.940 0.640 CB 1.750 51 residues pruned to eliminate duplicates Z: 9 13.179 2.043 0.739 0.522 0.750 0.625 N 1.710 Z: 22 15.289 1.914 0.442 0.420 0.952 0.619 CB 1.379 Z: 8 13.547 1.888 0.973 0.644 0.857 0.857 N 1.402 9 residues pruned to eliminate duplicates Z: 27 30.195 2.116 0.855 0.548 0.923 0.577 CB 1.559 27 residues pruned to eliminate duplicates Z: 19 14.187 2.020 0.673 0.432 0.833 0.722 CB 1.274 19 residues pruned to eliminate duplicates Z: 8 6.197 1.893 0.034 0.432 0.857 0.429 CB 1.498 Z: 27 30.950 2.315 1.253 0.480 0.769 0.577 CB 1.543 27 residues pruned to eliminate duplicates Z: 9 10.961 1.837 0.601 0.484 1.000 0.625 CB 1.340 Z: 21 15.125 1.940 0.591 0.357 0.850 0.700 CB 1.504 43 residues pruned to eliminate duplicates Z: 7 11.043 1.966 0.449 0.650 1.000 0.500 CB 1.376 7 residues pruned to eliminate duplicates Z: 9 15.212 2.227 1.260 0.392 0.750 0.750 CB 1.598 9 residues pruned to eliminate duplicates Z: 9 11.320 2.173 0.813 0.562 0.875 0.750 CB 1.093 9 residues pruned to eliminate duplicates Z: 7 6.512 1.315 0.786 0.791 1.000 1.000 CB 0.877 7 residues pruned to eliminate duplicates Z: 7 4.077 1.800 0.424 0.276 0.667 0.500 CB 1.255 Z: 33 31.852 2.281 0.983 0.480 0.875 0.562 CB 1.451 33 residues pruned to eliminate duplicates Z: 8 5.343 1.818 0.250 0.281 0.857 0.714 CB 1.328 Z: 13 21.883 2.182 0.861 0.728 0.833 0.583 CB 1.520 13 residues pruned to eliminate duplicates Z: 11 18.416 2.037 0.450 0.895 1.000 0.900 CA 1.414 11 residues pruned to eliminate duplicates Z: 13 6.315 1.932 0.272 0.329 0.667 0.250 CB 1.342 13 residues pruned to eliminate duplicates Z: 49 52.462 2.445 1.185 0.445 0.875 0.646 CB 1.714 49 residues pruned to eliminate duplicates 6 1.829 1.836 0.980 0.298 0.400 0.200 CB 0.705 ? Z: 20 12.970 2.080 0.380 0.323 0.842 0.526 CB 1.496 Z: 12 50.738 2.502 1.211 0.930 1.000 0.909 CA 1.934 12 residues pruned to eliminate duplicates Z: 11 17.080 2.019 1.025 0.647 0.800 0.800 CB 1.440 11 residues pruned to eliminate duplicates Z: 43 43.721 2.360 1.024 0.427 0.905 0.619 CB 1.685 43 residues pruned to eliminate duplicates Z: 13 22.828 2.219 0.838 0.518 0.917 0.833 CB 1.732 13 residues pruned to eliminate duplicates Z: 21 16.431 2.121 0.297 0.361 1.000 0.700 CB 1.552 20 residues pruned to eliminate duplicates Z: 18 26.150 1.928 0.716 0.904 0.941 0.647 CB 1.452 18 residues pruned to eliminate duplicates Z: 11 27.389 2.191 0.951 0.872 0.900 0.400 CB 1.640 11 residues pruned to eliminate duplicates Z: 8 18.620 1.979 0.946 0.750 1.000 0.429 CB 1.462 8 residues pruned to eliminate duplicates Z: 6 8.329 1.908 0.501 0.531 0.800 0.600 O 1.577 Z: 52 60.152 2.375 0.914 0.607 0.922 0.706 CB 1.815 52 residues pruned to eliminate duplicates Z: 10 10.874 2.146 0.872 0.336 0.778 0.667 CB 1.388 10 residues pruned to eliminate duplicates Z: 36 31.574 2.081 0.908 0.472 0.886 0.629 CB 1.562 36 residues pruned to eliminate duplicates Z: 6 8.356 2.005 0.241 0.760 1.000 0.800 CB 1.192 Z: 6 3.231 1.329 0.201 0.517 0.800 0.400 CB 1.114 Z: 12 10.387 1.925 0.576 0.378 0.909 0.455 CB 1.293 12 residues pruned to eliminate duplicates Z: 8 4.192 1.791 0.453 0.257 0.714 0.571 CB 1.126 Z: 24 23.320 2.266 0.733 0.445 0.870 0.609 CB 1.507 24 residues pruned to eliminate duplicates Z: 15 13.245 1.894 0.678 0.602 0.857 0.500 CB 1.180 15 residues pruned to eliminate duplicates Z: 80 62.460 2.355 1.001 0.515 0.899 0.570 CB 1.635 80 residues pruned to eliminate duplicates Z: 14 8.134 1.756 0.296 0.453 0.846 0.538 CB 1.230 14 residues pruned to eliminate duplicates Z: 6 3.343 1.514 0.171 0.613 1.000 0.600 N 0.758 Z: 9 11.259 1.734 0.715 0.764 0.875 0.625 CB 1.211 9 residues pruned to eliminate duplicates Z: 20 7.674 1.872 0.354 0.184 0.789 0.368 CB 1.287 20 residues pruned to eliminate duplicates Z: 9 2.731 1.575 0.104 0.188 0.750 0.250 CB 1.076 Z: 30 26.259 2.248 0.993 0.392 0.759 0.379 CB 1.608 30 residues pruned to eliminate duplicates Z: 6 4.271 1.737 0.332 0.472 0.800 0.600 CB 1.061 Z: 20 13.749 2.123 0.331 0.375 0.842 0.632 CB 1.514 20 residues pruned to eliminate duplicates Z: 26 30.092 2.141 0.890 0.593 0.960 0.640 CB 1.418 26 residues pruned to eliminate duplicates Z: 7 5.063 1.830 0.288 0.583 0.833 0.667 CB 0.972 7 residues pruned to eliminate duplicates Z: 11 17.869 1.960 0.459 0.874 1.000 0.900 CB 1.438 11 residues pruned to eliminate duplicates Z: 11 19.135 2.067 0.522 0.891 1.000 0.800 CA 1.383 11 residues pruned to eliminate duplicates Z: 11 9.182 1.765 0.377 0.428 0.900 0.600 CA 1.431 11 residues pruned to eliminate duplicates Z: 16 28.331 2.086 0.712 0.904 1.000 0.733 CB 1.459 16 residues pruned to eliminate duplicates Z: 20 33.294 2.148 1.002 0.720 0.947 0.789 CB 1.537 20 residues pruned to eliminate duplicates Z: 6 3.204 1.398 0.385 0.567 0.800 0.800 O 0.867 Using tripeptides from previous cycle as seeds Z: 6 3.063 1.356 0.911 0.359 0.600 0.400 CB 1.025 6 residues pruned to eliminate duplicates Z: 21 14.555 2.121 0.403 0.338 0.850 0.400 CB 1.535 21 residues pruned to eliminate duplicates Z: 6 4.190 1.547 0.532 0.297 1.000 0.600 CB 0.993 6 residues pruned to eliminate duplicates Z: 21 14.645 2.088 0.306 0.335 0.950 0.450 CB 1.513 21 residues pruned to eliminate duplicates Z: 18 12.659 2.012 0.574 0.233 0.824 0.353 CB 1.606 18 residues pruned to eliminate duplicates Z: 21 15.096 2.050 0.527 0.290 0.900 0.550 CB 1.518 21 residues pruned to eliminate duplicates Z: 11 9.295 2.159 0.779 0.218 0.700 0.400 CB 1.524 11 residues pruned to eliminate duplicates Z: 18 12.544 2.191 0.391 0.234 0.824 0.471 CB 1.652 18 residues pruned to eliminate duplicates Z: 20 13.571 2.137 0.454 0.314 0.789 0.526 CB 1.559 20 residues pruned to eliminate duplicates Z: 72 51.073 2.269 0.762 0.482 0.915 0.592 CB 1.687 93 residues pruned to eliminate duplicates Z: 21 12.502 2.082 0.362 0.293 0.800 0.450 CB 1.554 Z: 6 6.225 2.142 0.437 0.425 0.600 0.200 CA 1.630 6 residues pruned to eliminate duplicates Z: 20 14.684 2.079 0.520 0.323 0.842 0.474 CB 1.539 21 residues pruned to eliminate duplicates Z: 6 3.815 1.650 0.126 0.321 1.000 0.200 O 1.118 6 residues pruned to eliminate duplicates Z: 20 13.147 2.113 0.471 0.285 0.842 0.421 CB 1.469 20 residues pruned to eliminate duplicates Z: 21 12.228 2.027 0.520 0.225 0.800 0.400 CB 1.529 21 residues pruned to eliminate duplicates Z: 21 13.689 2.070 0.525 0.260 0.800 0.500 CB 1.595 20 residues pruned to eliminate duplicates Z: 7 3.583 1.442 0.225 0.423 1.000 0.333 CB 0.897 6 residues pruned to eliminate duplicates Z: 6 4.266 1.529 0.451 0.336 1.000 0.600 CA 1.029 6 residues pruned to eliminate duplicates Z: 77 56.081 2.270 0.821 0.532 0.908 0.553 CB 1.661 53 residues pruned to eliminate duplicates Z: 9 29.877 2.197 0.950 0.873 1.000 0.875 CA 1.795 9 residues pruned to eliminate duplicates Z: 52 61.665 2.354 0.936 0.644 0.922 0.706 CB 1.798 52 residues pruned to eliminate duplicates Z: 51 60.051 2.391 0.961 0.615 0.920 0.700 CB 1.764 51 residues pruned to eliminate duplicates Z: 52 56.278 2.349 0.821 0.599 0.941 0.647 CB 1.780 52 residues pruned to eliminate duplicates Z: 52 64.664 2.369 0.992 0.610 0.980 0.627 CB 1.763 52 residues pruned to eliminate duplicates Z: 52 64.520 2.383 0.955 0.601 0.961 0.627 CB 1.834 52 residues pruned to eliminate duplicates Z: 50 69.406 2.431 1.070 0.628 0.959 0.673 CB 1.821 50 residues pruned to eliminate duplicates Z: 52 62.551 2.358 0.956 0.610 0.961 0.667 CB 1.781 52 residues pruned to eliminate duplicates Z: 53 57.946 2.314 0.901 0.599 0.962 0.673 CB 1.728 53 residues pruned to eliminate duplicates Z: 52 65.116 2.382 0.996 0.612 0.980 0.667 CB 1.759 52 residues pruned to eliminate duplicates Z: 52 60.802 2.352 0.849 0.641 0.961 0.706 CB 1.786 52 residues pruned to eliminate duplicates Z: 67 53.435 2.292 0.806 0.494 0.909 0.636 CB 1.759 88 residues pruned to eliminate duplicates Z: 52 64.297 2.362 1.048 0.610 0.941 0.647 CB 1.781 52 residues pruned to eliminate duplicates Z: 53 58.917 2.335 0.956 0.608 0.904 0.596 CB 1.787 53 residues pruned to eliminate duplicates Z: 75 67.904 2.325 1.038 0.532 0.946 0.608 CB 1.708 75 residues pruned to eliminate duplicates Z: 51 63.460 2.388 1.002 0.621 0.940 0.720 CB 1.781 51 residues pruned to eliminate duplicates Z: 52 59.674 2.342 0.981 0.610 0.941 0.569 CB 1.724 52 residues pruned to eliminate duplicates Z: 50 55.744 2.331 1.053 0.570 0.898 0.612 CB 1.732 50 residues pruned to eliminate duplicates Z: 54 59.532 2.325 0.968 0.598 0.925 0.566 CB 1.761 54 residues pruned to eliminate duplicates Z: 52 63.562 2.358 0.998 0.604 0.961 0.706 CB 1.781 52 residues pruned to eliminate duplicates Z: 72 53.588 2.261 0.832 0.499 0.915 0.577 CB 1.679 72 residues pruned to eliminate duplicates Z: 51 66.521 2.386 1.015 0.613 0.980 0.700 CB 1.794 51 residues pruned to eliminate duplicates Z: 53 58.846 2.318 0.950 0.591 0.981 0.635 CB 1.688 53 residues pruned to eliminate duplicates Z: 40 57.613 2.386 1.032 0.652 0.923 0.615 CA 1.789 40 residues pruned to eliminate duplicates Z: 53 65.854 2.347 1.112 0.613 0.942 0.596 CB 1.756 53 residues pruned to eliminate duplicates Z: 55 56.707 2.299 1.009 0.581 0.907 0.574 CB 1.703 55 residues pruned to eliminate duplicates Z: 52 69.065 2.378 1.122 0.635 0.941 0.627 CB 1.794 52 residues pruned to eliminate duplicates Z: 51 64.910 2.398 1.044 0.617 0.940 0.660 CB 1.784 51 residues pruned to eliminate duplicates Z: 52 61.702 2.372 1.032 0.615 0.902 0.725 CB 1.782 52 residues pruned to eliminate duplicates Z: 40 55.903 2.418 1.047 0.582 0.897 0.667 CB 1.863 40 residues pruned to eliminate duplicates Z: 52 62.206 2.379 0.968 0.599 0.941 0.608 CB 1.800 52 residues pruned to eliminate duplicates Z: 55 60.756 2.275 1.018 0.592 0.944 0.611 CB 1.746 55 residues pruned to eliminate duplicates Z: 52 67.345 2.365 1.092 0.616 0.961 0.667 CB 1.778 52 residues pruned to eliminate duplicates Z: 53 66.283 2.345 1.056 0.596 0.962 0.750 CB 1.809 53 residues pruned to eliminate duplicates Z: 54 60.308 2.317 0.962 0.591 0.943 0.660 CB 1.770 54 residues pruned to eliminate duplicates Z: 14 25.939 2.204 0.977 0.522 0.923 0.769 CB 1.749 14 residues pruned to eliminate duplicates Z: 13 28.470 2.271 1.016 0.552 0.917 0.833 CB 1.860 13 residues pruned to eliminate duplicates Z: 53 64.810 2.332 1.078 0.613 0.942 0.673 CB 1.769 53 residues pruned to eliminate duplicates Z: 53 63.279 2.356 1.058 0.606 0.904 0.654 CB 1.810 53 residues pruned to eliminate duplicates Z: 76 64.916 2.276 1.114 0.516 0.920 0.640 CB 1.667 76 residues pruned to eliminate duplicates Z: 54 58.409 2.302 0.986 0.593 0.925 0.679 CB 1.737 54 residues pruned to eliminate duplicates Z: 51 63.002 2.370 1.008 0.623 0.920 0.680 CB 1.812 51 residues pruned to eliminate duplicates Z: 39 57.514 2.421 0.979 0.599 0.947 0.737 CB 1.870 39 residues pruned to eliminate duplicates Z: 13 22.141 2.245 0.871 0.502 0.833 0.583 CB 1.823 13 residues pruned to eliminate duplicates Z: 74 55.470 2.324 0.901 0.462 0.918 0.644 CB 1.664 74 residues pruned to eliminate duplicates Z: 132 90.405 2.381 1.077 0.521 0.924 0.595 CB 1.694 132 residues pruned to eliminate duplicates Z: 155 86.836 2.329 1.003 0.507 0.903 0.513 CB 1.651 162 residues pruned to eliminate duplicates Z: 11 18.753 2.013 0.714 0.811 0.900 0.600 CB 1.456 11 residues pruned to eliminate duplicates Z: 77 53.038 2.353 0.898 0.425 0.882 0.474 CB 1.670 77 residues pruned to eliminate duplicates Z: 27 43.385 2.328 1.148 0.587 0.923 0.577 CB 1.696 27 residues pruned to eliminate duplicates Z: 30 41.280 2.245 0.990 0.553 0.966 0.655 CB 1.688 30 residues pruned to eliminate duplicates Z: 27 40.988 2.326 1.070 0.552 0.923 0.654 CA 1.720 27 residues pruned to eliminate duplicates Z: 31 36.010 2.187 0.988 0.473 0.933 0.700 CB 1.664 31 residues pruned to eliminate duplicates Z: 29 40.045 2.257 1.015 0.515 0.964 0.643 CB 1.700 29 residues pruned to eliminate duplicates Z: 78 65.203 2.355 1.017 0.479 0.935 0.545 CB 1.710 78 residues pruned to eliminate duplicates Z: 128 84.244 2.342 1.015 0.514 0.906 0.583 CB 1.726 128 residues pruned to eliminate duplicates Z: 88 65.361 2.302 1.019 0.498 0.908 0.609 CB 1.663 88 residues pruned to eliminate duplicates Z: 132 86.959 2.364 0.989 0.527 0.916 0.626 CB 1.718 132 residues pruned to eliminate duplicates Z: 37 32.780 2.060 0.975 0.430 0.917 0.444 CA 1.576 37 residues pruned to eliminate duplicates Z: 68 61.477 2.359 1.054 0.482 0.925 0.537 CB 1.706 68 residues pruned to eliminate duplicates Z: 78 65.755 2.391 0.952 0.506 0.935 0.571 CB 1.707 78 residues pruned to eliminate duplicates Z: 133 87.199 2.346 0.995 0.535 0.917 0.583 CB 1.709 133 residues pruned to eliminate duplicates Z: 115 74.840 2.329 0.962 0.512 0.912 0.561 CB 1.662 115 residues pruned to eliminate duplicates Z: 28 45.395 2.322 1.185 0.557 0.963 0.704 CB 1.692 28 residues pruned to eliminate duplicates Z: 29 41.170 2.254 1.127 0.551 0.929 0.643 CB 1.662 29 residues pruned to eliminate duplicates Z: 128 90.924 2.378 1.053 0.551 0.898 0.646 CB 1.752 128 residues pruned to eliminate duplicates Z: 73 68.003 2.402 1.109 0.522 0.917 0.653 CB 1.689 73 residues pruned to eliminate duplicates Z: 68 54.073 2.281 0.970 0.475 0.910 0.582 CB 1.655 68 residues pruned to eliminate duplicates Z: 55 44.474 2.263 0.948 0.463 0.907 0.500 CB 1.572 55 residues pruned to eliminate duplicates Z: 130 91.914 2.377 1.060 0.522 0.946 0.543 CB 1.711 130 residues pruned to eliminate duplicates Z: 41 44.093 2.300 0.925 0.504 0.925 0.625 CB 1.695 41 residues pruned to eliminate duplicates Z: 35 35.327 2.391 1.101 0.346 0.853 0.529 CB 1.671 35 residues pruned to eliminate duplicates Z: 87 59.447 2.305 0.955 0.465 0.895 0.558 CB 1.647 87 residues pruned to eliminate duplicates Z: 87 61.868 2.336 0.958 0.475 0.884 0.605 CB 1.692 87 residues pruned to eliminate duplicates Z: 53 47.652 2.304 0.935 0.513 0.885 0.538 CB 1.654 53 residues pruned to eliminate duplicates Z: 54 56.039 2.347 1.044 0.510 0.943 0.623 CB 1.685 54 residues pruned to eliminate duplicates Z: 81 68.014 2.363 1.010 0.524 0.925 0.625 CB 1.690 81 residues pruned to eliminate duplicates Z: 78 64.376 2.363 1.028 0.518 0.909 0.545 CB 1.655 78 residues pruned to eliminate duplicates Z: 36 36.488 2.352 1.072 0.398 0.857 0.600 CB 1.643 36 residues pruned to eliminate duplicates Z: 79 65.163 2.327 1.051 0.497 0.936 0.615 CB 1.656 85 residues pruned to eliminate duplicates Z: 36 38.642 2.371 1.242 0.387 0.857 0.457 CB 1.616 36 residues pruned to eliminate duplicates Z: 71 61.507 2.356 1.098 0.492 0.900 0.557 CB 1.666 71 residues pruned to eliminate duplicates Z: 74 60.814 2.350 1.026 0.478 0.918 0.603 CB 1.664 74 residues pruned to eliminate duplicates Z: 37 31.651 2.312 0.960 0.376 0.833 0.528 CB 1.595 37 residues pruned to eliminate duplicates Z: 79 65.011 2.342 1.027 0.515 0.923 0.603 CB 1.655 79 residues pruned to eliminate duplicates Z: 29 27.411 2.283 1.146 0.368 0.786 0.500 CB 1.550 29 residues pruned to eliminate duplicates Z: 90 61.850 2.309 0.997 0.522 0.865 0.573 CB 1.607 90 residues pruned to eliminate duplicates Z: 46 45.425 2.355 0.894 0.518 0.889 0.489 CB 1.678 46 residues pruned to eliminate duplicates Z: 70 63.463 2.348 1.109 0.524 0.899 0.580 CB 1.676 70 residues pruned to eliminate duplicates Z: 66 71.476 2.402 1.190 0.568 0.923 0.569 CB 1.710 66 residues pruned to eliminate duplicates Z: 80 63.306 2.336 1.031 0.533 0.899 0.646 CB 1.618 80 residues pruned to eliminate duplicates Z: 34 46.259 2.383 1.045 0.532 0.909 0.424 CB 1.761 34 residues pruned to eliminate duplicates Z: 51 59.598 2.381 1.162 0.589 0.880 0.580 CB 1.709 51 residues pruned to eliminate duplicates Z: 74 69.935 2.373 1.155 0.555 0.904 0.630 CB 1.678 74 residues pruned to eliminate duplicates Z: 47 38.546 2.298 0.851 0.511 0.848 0.543 CB 1.559 47 residues pruned to eliminate duplicates Z: 20 38.797 2.411 1.294 0.575 0.895 0.474 CB 1.673 20 residues pruned to eliminate duplicates Z: 27 40.957 2.383 1.088 0.511 0.885 0.577 CB 1.805 27 residues pruned to eliminate duplicates Z: 35 38.712 2.359 1.042 0.516 0.853 0.500 CB 1.590 35 residues pruned to eliminate duplicates Z: 34 36.396 2.284 0.995 0.460 0.879 0.576 CB 1.648 34 residues pruned to eliminate duplicates Z: 129 90.034 2.384 1.044 0.571 0.891 0.672 CB 1.711 129 residues pruned to eliminate duplicates Z: 31 46.107 2.376 1.059 0.570 0.933 0.700 CB 1.724 31 residues pruned to eliminate duplicates Z: 41 36.497 2.224 0.963 0.469 0.875 0.550 CB 1.559 41 residues pruned to eliminate duplicates Z: 27 32.715 2.347 1.149 0.520 0.808 0.538 CB 1.544 27 residues pruned to eliminate duplicates Z: 23 34.981 2.311 1.061 0.503 0.909 0.500 CB 1.716 23 residues pruned to eliminate duplicates Z: 30 44.105 2.385 1.172 0.590 0.862 0.655 CB 1.682 30 residues pruned to eliminate duplicates Z: 27 37.107 2.339 0.984 0.523 0.846 0.538 CB 1.811 27 residues pruned to eliminate duplicates Z: 12 20.959 2.279 1.227 0.436 0.818 0.455 CA 1.626 12 residues pruned to eliminate duplicates Z: 37 31.313 2.312 0.986 0.399 0.750 0.444 CB 1.685 37 residues pruned to eliminate duplicates Z: 67 69.597 2.385 1.167 0.574 0.909 0.667 CB 1.697 67 residues pruned to eliminate duplicates Z: 24 43.775 2.429 1.175 0.560 0.913 0.739 CB 1.786 24 residues pruned to eliminate duplicates Z: 36 29.275 2.237 0.835 0.451 0.914 0.486 CB 1.387 36 residues pruned to eliminate duplicates Z: 23 36.445 2.307 1.190 0.527 0.864 0.682 CB 1.735 23 residues pruned to eliminate duplicates Z: 31 27.505 2.104 0.961 0.436 0.867 0.600 CB 1.501 31 residues pruned to eliminate duplicates Z: 31 44.228 2.311 1.163 0.546 0.967 0.633 CB 1.598 31 residues pruned to eliminate duplicates Z: 27 33.654 2.316 1.023 0.476 0.923 0.500 CB 1.563 27 residues pruned to eliminate duplicates Z: 23 33.888 2.269 1.057 0.522 0.955 0.545 CB 1.588 23 residues pruned to eliminate duplicates Z: 23 36.654 2.272 1.099 0.540 0.955 0.636 CA 1.649 23 residues pruned to eliminate duplicates Z: 22 31.333 2.362 0.952 0.524 0.857 0.619 CB 1.690 22 residues pruned to eliminate duplicates Z: 31 51.739 2.412 1.210 0.573 0.933 0.667 CB 1.770 31 residues pruned to eliminate duplicates Z: 24 31.481 2.283 1.070 0.509 0.913 0.478 CB 1.507 24 residues pruned to eliminate duplicates Z: 16 14.583 2.111 0.904 0.415 0.733 0.400 CB 1.396 16 residues pruned to eliminate duplicates Z: 15 18.151 2.180 0.780 0.463 0.857 0.643 CB 1.514 15 residues pruned to eliminate duplicates Z: 21 22.585 2.195 1.003 0.475 0.850 0.550 CB 1.385 21 residues pruned to eliminate duplicates Z: 12 19.167 2.295 0.756 0.499 0.909 0.545 CB 1.578 12 residues pruned to eliminate duplicates Z: 18 12.142 2.051 0.779 0.383 0.765 0.529 CB 1.196 18 residues pruned to eliminate duplicates Z: 22 16.927 2.107 1.018 0.384 0.762 0.524 CB 1.290 22 residues pruned to eliminate duplicates Z: 11 12.559 2.140 0.770 0.269 1.000 0.400 CA 1.363 11 residues pruned to eliminate duplicates Z: 13 10.285 1.989 0.900 0.274 0.667 0.500 CB 1.522 13 residues pruned to eliminate duplicates Z: 9 10.846 2.145 0.809 0.337 1.000 0.625 CA 1.181 9 residues pruned to eliminate duplicates Z: 11 9.984 2.002 0.749 0.309 0.900 0.500 CB 1.239 11 residues pruned to eliminate duplicates Z: 8 10.414 2.165 0.481 0.382 0.857 0.857 CB 1.625 8 residues pruned to eliminate duplicates Z: 19 22.570 2.145 0.603 0.660 0.833 0.667 CB 1.602 19 residues pruned to eliminate duplicates Z: 18 22.340 2.247 0.479 0.699 0.882 0.824 CB 1.541 18 residues pruned to eliminate duplicates Z: 27 29.434 2.208 0.760 0.572 0.885 0.731 CB 1.566 27 residues pruned to eliminate duplicates Z: 18 27.876 2.230 0.712 0.699 0.941 0.824 CB 1.570 18 residues pruned to eliminate duplicates Z: 33 30.370 2.065 0.573 0.691 0.938 0.812 CB 1.480 33 residues pruned to eliminate duplicates Z: 23 27.241 2.117 0.802 0.618 0.955 0.773 CB 1.427 23 residues pruned to eliminate duplicates Z: 21 14.236 2.089 0.197 0.618 0.850 0.700 CB 1.340 21 residues pruned to eliminate duplicates Z: 24 27.238 2.241 0.750 0.543 0.913 0.739 CB 1.520 24 residues pruned to eliminate duplicates Z: 21 24.018 2.196 0.670 0.594 0.900 0.550 CB 1.487 21 residues pruned to eliminate duplicates Z: 26 34.097 2.237 0.957 0.577 0.960 0.640 CB 1.507 26 residues pruned to eliminate duplicates Z: 21 27.291 2.203 0.766 0.627 0.900 0.600 CB 1.547 21 residues pruned to eliminate duplicates Z: 26 26.870 2.208 0.820 0.582 0.840 0.640 CB 1.471 26 residues pruned to eliminate duplicates Z: 63 43.068 2.222 0.872 0.513 0.871 0.661 CB 1.489 63 residues pruned to eliminate duplicates Z: 27 31.184 2.230 0.810 0.625 0.923 0.654 CB 1.459 27 residues pruned to eliminate duplicates Z: 26 34.568 2.222 0.977 0.593 0.920 0.600 CB 1.566 26 residues pruned to eliminate duplicates Z: 23 29.693 2.159 0.783 0.632 0.909 0.500 CB 1.598 23 residues pruned to eliminate duplicates Z: 37 35.741 1.935 0.960 0.672 0.917 0.583 CB 1.462 37 residues pruned to eliminate duplicates Z: 27 36.541 2.246 0.998 0.622 0.923 0.615 CB 1.542 27 residues pruned to eliminate duplicates Z: 28 22.430 1.956 0.862 0.576 0.852 0.556 CB 1.293 28 residues pruned to eliminate duplicates 160 residues left after pruning, divided into chains as follows: A: 6 B: 154 CC for partial structure against native data = 37.10 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.728, Connect. = 0.729 for dens.mod. cycle 1 = 0.300, Contrast = 0.853, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 1.027, Connect. = 0.791 for dens.mod. cycle 3 = 0.300, Contrast = 1.063, Connect. = 0.796 for dens.mod. cycle 4 = 0.300, Contrast = 1.095, Connect. = 0.799 for dens.mod. cycle 5 = 0.300, Contrast = 1.110, Connect. = 0.802 for dens.mod. cycle 6 = 0.300, Contrast = 1.125, Connect. = 0.804 for dens.mod. cycle 7 = 0.300, Contrast = 1.132, Connect. = 0.806 for dens.mod. cycle 8 = 0.300, Contrast = 1.140, Connect. = 0.807 for dens.mod. cycle 9 = 0.300, Contrast = 1.142, Connect. = 0.808 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1113 peaks > 0.5 sigma used to seed fragment search Space for about 392 unique residues taking solvent into account 241 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 32.091 2.288 1.255 0.842 0.909 0.818 CA 1.538 B: 13 37.496 2.403 1.144 0.861 0.917 0.750 CA 1.684 12 residues pruned to eliminate duplicates C: 12 38.624 2.447 1.180 0.846 0.909 0.909 CA 1.784 12 residues pruned to eliminate duplicates D: 14 28.214 2.281 0.761 0.780 0.923 0.846 CA 1.649 13 residues pruned to eliminate duplicates E: 30 31.329 2.268 0.893 0.491 0.862 0.552 CB 1.585 F: 14 30.521 2.267 0.876 0.842 0.923 0.923 CA 1.607 14 residues pruned to eliminate duplicates G: 14 29.603 2.286 1.093 0.818 0.846 0.846 CA 1.539 14 residues pruned to eliminate duplicates H: 12 36.491 2.499 0.824 0.901 1.000 0.818 CA 1.723 14 residues pruned to eliminate duplicates I: 47 44.584 2.435 0.874 0.482 0.848 0.522 CB 1.731 28 residues pruned to eliminate duplicates J: 148 85.193 2.338 0.950 0.541 0.898 0.605 CB 1.649 61 residues pruned to eliminate duplicates K: 17 28.540 2.009 0.677 0.902 1.000 0.625 CB 1.511 17 residues pruned to eliminate duplicates L: 48 38.763 2.185 0.852 0.495 0.872 0.511 CB 1.609 38 residues pruned to eliminate duplicates M: 10 17.614 2.125 0.764 0.796 0.889 0.556 CA 1.359 10 residues pruned to eliminate duplicates N: 10 13.552 2.166 0.779 0.621 0.889 0.667 CB 1.177 10 residues pruned to eliminate duplicates O: 47 49.591 2.381 0.808 0.490 0.978 0.674 CB 1.754 47 residues pruned to eliminate duplicates P: 12 29.619 2.429 0.911 0.845 0.909 0.636 CB 1.574 12 residues pruned to eliminate duplicates Q: 33 35.055 2.177 0.892 0.540 0.906 0.625 CB 1.597 33 residues pruned to eliminate duplicates R: 68 63.397 2.357 1.076 0.563 0.896 0.642 CB 1.662 68 residues pruned to eliminate duplicates S: 12 24.563 2.422 0.477 0.812 0.909 0.455 CB 1.735 12 residues pruned to eliminate duplicates T: 13 24.479 2.005 0.928 0.808 0.917 0.750 CA 1.525 13 residues pruned to eliminate duplicates U: 10 7.755 2.001 0.674 0.237 0.889 0.556 CA 1.178 V: 9 11.153 2.039 0.659 0.510 0.875 0.625 CA 1.319 9 residues pruned to eliminate duplicates W: 11 13.137 2.128 0.719 0.477 0.800 0.700 CB 1.452 10 residues pruned to eliminate duplicates X: 55 51.602 2.279 0.820 0.559 0.926 0.741 CB 1.726 55 residues pruned to eliminate duplicates Y: 44 45.357 2.342 0.985 0.497 0.907 0.488 CB 1.646 49 residues pruned to eliminate duplicates Z: 10 24.438 2.095 0.802 0.871 1.000 0.556 CA 1.574 10 residues pruned to eliminate duplicates Z: 52 47.346 2.226 0.955 0.491 0.902 0.608 CB 1.705 52 residues pruned to eliminate duplicates Z: 26 39.774 2.459 0.971 0.496 0.920 0.560 CB 1.792 26 residues pruned to eliminate duplicates Z: 11 22.648 2.130 0.695 0.886 1.000 0.500 CA 1.431 11 residues pruned to eliminate duplicates Z: 17 24.792 1.980 0.422 0.891 1.000 0.812 CA 1.582 17 residues pruned to eliminate duplicates Z: 17 28.282 2.006 0.604 0.909 1.000 0.688 CA 1.560 17 residues pruned to eliminate duplicates Z: 12 40.239 2.478 1.249 0.910 0.909 0.818 CB 1.699 12 residues pruned to eliminate duplicates Z: 9 29.675 2.191 0.956 0.834 1.000 0.375 CA 1.835 9 residues pruned to eliminate duplicates Z: 112 83.831 2.385 1.031 0.533 0.919 0.604 CB 1.731 112 residues pruned to eliminate duplicates Z: 52 55.280 2.341 0.925 0.585 0.902 0.706 CB 1.755 52 residues pruned to eliminate duplicates Z: 16 24.066 2.306 0.834 0.467 0.867 0.400 CB 1.754 16 residues pruned to eliminate duplicates Z: 29 26.996 2.321 0.821 0.403 0.857 0.607 CB 1.560 29 residues pruned to eliminate duplicates Z: 13 30.861 2.312 0.792 0.917 0.917 0.917 CA 1.656 13 residues pruned to eliminate duplicates Z: 24 19.236 2.160 0.813 0.372 0.826 0.609 CB 1.422 23 residues pruned to eliminate duplicates Z: 14 29.914 2.268 1.094 0.803 0.846 0.692 CA 1.585 14 residues pruned to eliminate duplicates Z: 17 29.696 2.011 0.672 0.910 1.000 0.625 CB 1.566 24 residues pruned to eliminate duplicates Z: 123 85.196 2.363 1.005 0.565 0.918 0.623 CB 1.665 123 residues pruned to eliminate duplicates Z: 30 19.665 2.143 0.849 0.355 0.724 0.552 CB 1.489 30 residues pruned to eliminate duplicates Z: 25 35.534 2.327 1.122 0.531 0.833 0.458 CB 1.710 25 residues pruned to eliminate duplicates Z: 44 48.054 2.289 0.946 0.537 0.907 0.674 CB 1.749 44 residues pruned to eliminate duplicates Z: 54 54.898 2.291 0.994 0.541 0.906 0.547 CB 1.751 54 residues pruned to eliminate duplicates Z: 11 24.116 2.016 0.801 0.860 1.000 0.500 CA 1.544 11 residues pruned to eliminate duplicates Z: 16 32.541 2.110 0.816 0.906 1.000 0.733 CA 1.559 16 residues pruned to eliminate duplicates Z: 12 17.635 1.953 0.445 0.863 1.000 0.727 CA 1.382 12 residues pruned to eliminate duplicates Z: 16 31.141 2.091 0.732 0.913 1.000 0.800 CB 1.571 16 residues pruned to eliminate duplicates Z: 78 69.218 2.328 0.993 0.587 0.922 0.584 CB 1.696 78 residues pruned to eliminate duplicates Z: 10 14.278 2.079 1.017 0.334 0.778 0.444 CA 1.750 14 residues pruned to eliminate duplicates Z: 15 30.847 2.070 0.838 0.894 1.000 0.786 CB 1.554 15 residues pruned to eliminate duplicates Z: 49 45.744 2.361 0.987 0.503 0.896 0.458 CB 1.567 49 residues pruned to eliminate duplicates Z: 23 20.237 2.137 0.949 0.406 0.818 0.545 CB 1.397 23 residues pruned to eliminate duplicates Z: 15 11.019 2.052 0.429 0.504 0.786 0.357 CA 1.273 15 residues pruned to eliminate duplicates Z: 12 10.893 1.935 0.662 0.425 0.818 0.545 CB 1.350 Z: 52 46.274 2.205 0.818 0.552 0.941 0.569 CB 1.634 52 residues pruned to eliminate duplicates Z: 27 39.320 2.306 0.912 0.518 1.000 0.577 CA 1.718 27 residues pruned to eliminate duplicates Z: 17 26.562 2.032 0.613 0.886 1.000 0.625 CA 1.461 17 residues pruned to eliminate duplicates Z: 10 23.165 2.031 0.929 0.876 0.889 0.333 CA 1.611 10 residues pruned to eliminate duplicates Z: 52 54.869 2.360 0.784 0.593 0.961 0.627 CB 1.738 52 residues pruned to eliminate duplicates Z: 35 31.741 2.217 0.893 0.430 0.853 0.559 CB 1.636 35 residues pruned to eliminate duplicates Z: 12 12.000 1.970 0.721 0.576 0.909 0.636 CB 1.090 Z: 35 33.719 2.416 0.994 0.470 0.765 0.500 CB 1.617 35 residues pruned to eliminate duplicates Z: 15 23.070 2.140 0.810 0.864 0.786 0.643 CB 1.485 15 residues pruned to eliminate duplicates Z: 75 50.195 2.323 0.893 0.431 0.851 0.554 CB 1.674 75 residues pruned to eliminate duplicates Z: 76 63.485 2.356 1.039 0.522 0.893 0.613 CB 1.672 76 residues pruned to eliminate duplicates Z: 16 26.548 2.042 0.601 0.928 1.000 0.867 CA 1.468 16 residues pruned to eliminate duplicates Z: 72 60.683 2.352 0.935 0.552 0.901 0.648 CB 1.668 72 residues pruned to eliminate duplicates Z: 7 5.875 1.775 0.676 0.554 0.667 0.333 CB 1.147 Z: 76 61.355 2.348 1.008 0.489 0.920 0.560 CB 1.651 76 residues pruned to eliminate duplicates Z: 7 6.649 1.999 0.179 0.654 0.833 0.833 CB 1.198 Z: 12 18.962 1.984 0.607 0.908 1.000 0.818 CA 1.274 12 residues pruned to eliminate duplicates Z: 21 12.284 1.929 0.363 0.368 0.900 0.550 CB 1.339 12 residues pruned to eliminate duplicates Z: 48 37.485 2.322 0.815 0.481 0.830 0.596 CB 1.594 48 residues pruned to eliminate duplicates Z: 22 41.830 2.301 0.907 0.651 1.000 0.619 CB 1.808 22 residues pruned to eliminate duplicates Z: 31 32.821 2.279 0.791 0.533 0.867 0.800 CB 1.640 31 residues pruned to eliminate duplicates Z: 26 13.763 1.877 0.563 0.413 0.760 0.480 CB 1.353 26 residues pruned to eliminate duplicates Z: 32 32.388 2.210 0.895 0.539 0.871 0.484 CB 1.534 32 residues pruned to eliminate duplicates Z: 44 41.650 2.370 0.813 0.504 0.907 0.465 CB 1.624 44 residues pruned to eliminate duplicates Z: 20 15.169 2.061 0.457 0.369 0.947 0.737 CB 1.407 21 residues pruned to eliminate duplicates Z: 79 55.771 2.235 0.908 0.528 0.872 0.590 CB 1.653 79 residues pruned to eliminate duplicates Z: 8 12.603 2.072 0.596 0.572 0.857 0.286 CB 1.567 8 residues pruned to eliminate duplicates Z: 108 71.504 2.287 0.952 0.542 0.897 0.617 CB 1.656 108 residues pruned to eliminate duplicates Z: 17 24.791 2.000 0.420 0.926 1.000 0.875 CA 1.531 17 residues pruned to eliminate duplicates Z: 10 18.679 2.050 0.616 0.870 1.000 0.889 CA 1.373 10 residues pruned to eliminate duplicates Z: 14 19.465 1.872 0.579 0.899 1.000 0.846 CA 1.305 14 residues pruned to eliminate duplicates Z: 34 32.715 2.345 1.014 0.386 0.879 0.545 CB 1.549 34 residues pruned to eliminate duplicates Z: 8 3.313 1.830 -0.024 0.607 0.857 0.714 CB 0.739 Z: 8 5.887 1.944 -0.062 0.587 0.857 0.571 CB 1.309 7 residues pruned to eliminate duplicates Z: 8 8.882 2.196 0.700 0.425 0.857 0.714 CB 1.135 8 residues pruned to eliminate duplicates Z: 83 57.355 2.272 0.915 0.468 0.915 0.585 CB 1.644 83 residues pruned to eliminate duplicates Z: 72 65.624 2.400 1.046 0.531 0.915 0.592 CB 1.680 72 residues pruned to eliminate duplicates Z: 15 20.258 2.073 0.754 0.485 0.857 0.857 CB 1.763 15 residues pruned to eliminate duplicates Z: 13 8.390 1.960 0.303 0.432 0.833 0.417 CB 1.221 Z: 16 29.788 2.087 0.703 0.871 1.000 0.667 CB 1.579 29 residues pruned to eliminate duplicates Z: 7 7.648 1.382 0.663 0.862 1.000 0.833 CB 0.998 7 residues pruned to eliminate duplicates Z: 67 59.828 2.328 0.899 0.566 0.909 0.652 CB 1.720 67 residues pruned to eliminate duplicates Z: 17 15.788 2.004 1.047 0.390 0.688 0.562 CB 1.572 17 residues pruned to eliminate duplicates Z: 30 24.814 2.094 0.765 0.452 0.966 0.655 CB 1.356 30 residues pruned to eliminate duplicates Z: 13 22.189 1.934 0.909 0.831 0.917 0.667 CB 1.422 13 residues pruned to eliminate duplicates Z: 7 7.709 2.050 0.489 0.720 0.833 0.667 CB 1.014 Z: 13 22.421 2.198 0.715 0.523 0.917 0.667 CA 1.830 13 residues pruned to eliminate duplicates Z: 18 29.939 2.302 1.009 0.520 0.941 0.412 CA 1.637 18 residues pruned to eliminate duplicates Z: 6 7.501 2.019 -0.039 0.734 1.000 1.000 CB 1.401 7 residues pruned to eliminate duplicates Z: 29 41.759 2.348 1.133 0.490 0.929 0.571 CB 1.713 29 residues pruned to eliminate duplicates Z: 6 5.362 1.984 0.031 0.649 0.800 0.600 CB 1.276 Z: 10 14.014 2.184 0.884 0.400 0.778 0.556 CA 1.622 10 residues pruned to eliminate duplicates Z: 48 40.421 2.392 0.851 0.437 0.872 0.511 CB 1.629 48 residues pruned to eliminate duplicates Z: 13 22.866 2.182 0.749 0.575 0.917 0.667 CB 1.755 13 residues pruned to eliminate duplicates Z: 13 7.811 2.100 0.256 0.355 0.833 0.500 CB 1.201 13 residues pruned to eliminate duplicates Z: 8 6.581 1.859 0.257 0.689 0.714 0.429 CA 1.253 8 residues pruned to eliminate duplicates Z: 41 50.464 2.364 0.817 0.642 0.950 0.725 CA 1.713 41 residues pruned to eliminate duplicates Z: 11 18.095 2.244 0.875 0.494 0.900 0.600 CB 1.520 11 residues pruned to eliminate duplicates Z: 6 3.955 2.042 0.634 0.369 0.600 0.400 CB 1.017 Z: 99 62.452 2.338 0.867 0.485 0.908 0.571 CB 1.616 99 residues pruned to eliminate duplicates Z: 53 43.766 2.225 0.847 0.466 0.904 0.654 CB 1.692 53 residues pruned to eliminate duplicates Z: 15 20.217 1.992 0.743 0.499 0.929 0.786 CB 1.677 15 residues pruned to eliminate duplicates Z: 33 37.749 2.336 0.950 0.500 0.875 0.500 CB 1.674 33 residues pruned to eliminate duplicates Z: 13 22.897 2.008 0.989 0.622 0.917 0.833 CA 1.609 13 residues pruned to eliminate duplicates Z: 11 13.891 2.076 0.254 0.910 1.000 1.000 CA 1.197 11 residues pruned to eliminate duplicates Z: 9 7.944 1.794 0.041 0.636 1.000 0.750 CB 1.324 7 residues pruned to eliminate duplicates Z: 11 6.581 1.999 0.036 0.330 0.900 0.500 CB 1.345 11 residues pruned to eliminate duplicates Z: 27 50.892 2.375 1.056 0.664 0.962 0.769 CB 1.826 27 residues pruned to eliminate duplicates Z: 37 37.653 2.438 0.955 0.382 0.889 0.583 CB 1.680 37 residues pruned to eliminate duplicates Z: 12 19.611 2.025 0.650 0.820 1.000 0.727 CA 1.341 12 residues pruned to eliminate duplicates Z: 6 2.314 1.480 0.860 0.322 0.600 0.600 CB 0.762 Z: 14 12.043 1.964 0.755 0.341 0.846 0.385 CB 1.362 14 residues pruned to eliminate duplicates Z: 43 52.820 2.372 0.876 0.596 0.952 0.500 CB 1.754 43 residues pruned to eliminate duplicates Z: 6 2.897 1.628 1.471 0.278 0.400 0.400 CB 1.035 Z: 8 7.052 1.922 0.172 0.432 1.000 0.286 CB 1.270 Z: 77 56.752 2.289 0.845 0.542 0.908 0.592 CB 1.630 9 residues pruned to eliminate duplicates Z: 8 9.846 1.664 0.532 0.618 1.000 0.571 CB 1.306 8 residues pruned to eliminate duplicates Z: 32 33.921 2.168 0.880 0.531 0.903 0.710 CB 1.605 32 residues pruned to eliminate duplicates Z: 6 6.134 1.804 0.683 0.299 0.800 0.800 CA 1.413 6 residues pruned to eliminate duplicates Z: 11 8.267 1.759 0.958 0.425 0.600 0.400 CB 1.368 11 residues pruned to eliminate duplicates Z: 16 23.515 2.294 0.678 0.460 0.933 0.667 CA 1.760 16 residues pruned to eliminate duplicates Z: 86 60.578 2.269 1.020 0.476 0.918 0.565 CB 1.601 19 residues pruned to eliminate duplicates Z: 11 6.596 1.882 0.672 0.336 0.700 0.500 CB 1.132 Z: 14 20.975 1.885 0.822 0.652 1.000 0.846 CA 1.471 14 residues pruned to eliminate duplicates Z: 9 5.654 1.788 0.732 0.483 0.500 0.375 CB 1.313 9 residues pruned to eliminate duplicates Z: 52 55.782 2.346 0.811 0.593 0.961 0.686 CB 1.751 52 residues pruned to eliminate duplicates Z: 80 55.017 2.294 0.828 0.496 0.886 0.582 CB 1.673 75 residues pruned to eliminate duplicates 6 1.637 1.602 0.377 0.306 0.800 0.800 CB 0.514 ? Z: 39 24.451 2.153 0.648 0.395 0.842 0.553 CB 1.484 59 residues pruned to eliminate duplicates Z: 62 52.896 2.380 0.890 0.455 0.902 0.656 CB 1.749 62 residues pruned to eliminate duplicates Z: 6 4.319 1.480 0.062 0.813 1.000 0.800 CA 0.936 6 residues pruned to eliminate duplicates Z: 6 3.646 1.723 -0.038 0.687 0.800 0.800 N 1.036 Z: 6 3.099 1.594 0.415 0.457 0.800 0.800 CA 0.803 6 residues pruned to eliminate duplicates Z: 31 37.887 2.194 0.798 0.667 0.933 0.667 CB 1.610 31 residues pruned to eliminate duplicates Z: 17 22.924 2.102 0.539 0.816 0.938 0.812 CA 1.436 17 residues pruned to eliminate duplicates Z: 28 41.472 2.394 0.940 0.571 0.926 0.630 CA 1.734 28 residues pruned to eliminate duplicates Z: 7 2.955 1.631 0.502 0.422 0.667 0.333 CB 0.802 Using tripeptides from previous cycle as seeds Z: 8 4.627 1.773 0.260 0.267 0.857 0.429 CB 1.190 6 1.801 1.546 0.655 0.100 0.600 0.200 N 0.874 ? Z: 6 3.542 1.654 -0.045 0.419 1.000 0.600 CB 1.091 6 residues pruned to eliminate duplicates Z: 11 16.266 2.055 0.419 0.901 1.000 1.000 CA 1.259 11 residues pruned to eliminate duplicates Z: 152 77.866 2.329 0.886 0.496 0.881 0.583 CB 1.644 152 residues pruned to eliminate duplicates Z: 73 58.438 2.410 0.965 0.459 0.889 0.514 CB 1.705 73 residues pruned to eliminate duplicates Z: 30 32.643 2.260 0.822 0.465 0.931 0.552 CA 1.638 30 residues pruned to eliminate duplicates Z: 26 38.737 2.353 1.023 0.538 0.960 0.600 CA 1.633 26 residues pruned to eliminate duplicates Z: 103 76.860 2.385 0.986 0.522 0.912 0.627 CB 1.725 103 residues pruned to eliminate duplicates Z: 75 55.418 2.370 0.888 0.447 0.892 0.554 CB 1.705 75 residues pruned to eliminate duplicates Z: 53 51.611 2.360 0.946 0.515 0.904 0.654 CB 1.698 53 residues pruned to eliminate duplicates Z: 116 75.050 2.336 0.955 0.491 0.904 0.609 CB 1.710 116 residues pruned to eliminate duplicates Z: 105 72.029 2.361 0.891 0.497 0.913 0.615 CB 1.737 105 residues pruned to eliminate duplicates Z: 106 75.345 2.339 0.903 0.520 0.933 0.590 CB 1.735 106 residues pruned to eliminate duplicates Z: 28 32.468 2.246 0.827 0.559 0.889 0.556 CA 1.618 28 residues pruned to eliminate duplicates Z: 55 43.732 2.321 0.888 0.477 0.870 0.537 CB 1.597 55 residues pruned to eliminate duplicates Z: 28 35.604 2.291 0.743 0.555 0.963 0.630 CB 1.690 28 residues pruned to eliminate duplicates Z: 51 50.477 2.397 0.867 0.495 0.920 0.580 CB 1.742 51 residues pruned to eliminate duplicates Z: 68 57.936 2.371 0.994 0.506 0.896 0.507 CB 1.662 68 residues pruned to eliminate duplicates Z: 122 78.021 2.339 0.916 0.527 0.909 0.620 CB 1.696 122 residues pruned to eliminate duplicates Z: 80 71.313 2.324 0.954 0.571 0.949 0.684 CB 1.738 80 residues pruned to eliminate duplicates Z: 105 78.961 2.372 1.029 0.517 0.913 0.654 CB 1.731 105 residues pruned to eliminate duplicates Z: 103 80.441 2.369 0.985 0.552 0.922 0.696 CB 1.748 103 residues pruned to eliminate duplicates Z: 55 50.108 2.333 0.939 0.489 0.907 0.574 CB 1.680 55 residues pruned to eliminate duplicates Z: 98 77.398 2.371 0.997 0.546 0.928 0.619 CB 1.710 98 residues pruned to eliminate duplicates Z: 102 81.835 2.395 0.999 0.537 0.941 0.663 CB 1.743 102 residues pruned to eliminate duplicates Z: 53 54.855 2.368 1.130 0.487 0.923 0.635 CB 1.655 53 residues pruned to eliminate duplicates Z: 36 32.950 2.374 0.944 0.378 0.857 0.514 CB 1.603 36 residues pruned to eliminate duplicates Z: 74 65.210 2.413 1.034 0.515 0.904 0.644 CB 1.695 82 residues pruned to eliminate duplicates Z: 6 10.391 1.931 0.894 0.314 1.000 0.200 CA 1.561 6 residues pruned to eliminate duplicates Z: 70 69.768 2.424 1.097 0.517 0.942 0.609 CB 1.725 71 residues pruned to eliminate duplicates Z: 6 4.401 2.158 0.468 0.374 0.600 0.600 CB 1.184 6 residues pruned to eliminate duplicates Z: 74 57.501 2.380 0.997 0.465 0.877 0.534 CB 1.674 74 residues pruned to eliminate duplicates Z: 47 50.319 2.456 1.062 0.461 0.891 0.457 CB 1.710 47 residues pruned to eliminate duplicates Z: 50 51.245 2.321 1.051 0.500 0.898 0.633 CB 1.713 50 residues pruned to eliminate duplicates Z: 34 24.331 2.193 0.877 0.336 0.879 0.394 CB 1.402 34 residues pruned to eliminate duplicates Z: 74 64.670 2.375 0.998 0.499 0.945 0.548 CB 1.689 74 residues pruned to eliminate duplicates Z: 128 87.636 2.379 0.968 0.529 0.937 0.559 CB 1.723 124 residues pruned to eliminate duplicates Z: 7 6.636 1.771 0.765 0.418 0.833 0.333 CA 1.134 7 residues pruned to eliminate duplicates Z: 37 40.415 2.371 1.164 0.445 0.861 0.528 CB 1.614 37 residues pruned to eliminate duplicates Z: 34 37.612 2.321 0.960 0.522 0.818 0.394 CB 1.721 34 residues pruned to eliminate duplicates Z: 44 37.971 2.362 0.836 0.447 0.884 0.558 CB 1.596 44 residues pruned to eliminate duplicates Z: 30 29.810 2.289 0.849 0.469 0.828 0.586 CB 1.630 30 residues pruned to eliminate duplicates Z: 17 29.742 2.350 1.015 0.516 0.875 0.625 CB 1.766 17 residues pruned to eliminate duplicates Z: 31 28.641 2.246 0.892 0.337 0.867 0.500 CB 1.696 31 residues pruned to eliminate duplicates Z: 30 38.187 2.395 1.028 0.499 0.862 0.448 CB 1.695 30 residues pruned to eliminate duplicates Z: 26 30.623 2.385 1.114 0.472 0.760 0.520 CB 1.645 26 residues pruned to eliminate duplicates Z: 85 65.185 2.325 1.029 0.518 0.917 0.619 CB 1.617 85 residues pruned to eliminate duplicates Z: 113 81.426 2.364 1.050 0.522 0.911 0.616 CB 1.706 113 residues pruned to eliminate duplicates Z: 26 34.520 2.374 1.205 0.486 0.840 0.440 CB 1.592 26 residues pruned to eliminate duplicates Z: 29 37.242 2.310 1.077 0.436 0.857 0.393 CB 1.829 29 residues pruned to eliminate duplicates Z: 82 64.688 2.371 1.023 0.539 0.889 0.630 CB 1.621 82 residues pruned to eliminate duplicates Z: 13 21.656 2.342 1.235 0.484 0.750 0.333 CB 1.617 13 residues pruned to eliminate duplicates Z: 26 41.709 2.417 1.185 0.480 0.920 0.520 CB 1.752 26 residues pruned to eliminate duplicates Z: 30 38.656 2.285 1.132 0.545 0.897 0.655 CB 1.573 30 residues pruned to eliminate duplicates Z: 19 35.292 2.395 1.256 0.519 0.889 0.556 CB 1.700 19 residues pruned to eliminate duplicates Z: 34 37.931 2.373 0.912 0.514 0.879 0.636 CB 1.634 34 residues pruned to eliminate duplicates Z: 28 25.044 2.280 0.975 0.379 0.815 0.407 CB 1.494 28 residues pruned to eliminate duplicates Z: 71 65.935 2.409 1.018 0.561 0.914 0.657 CB 1.671 71 residues pruned to eliminate duplicates Z: 15 30.081 2.447 1.137 0.476 0.857 0.429 CA 1.838 15 residues pruned to eliminate duplicates Z: 79 60.810 2.317 0.982 0.529 0.936 0.615 CB 1.557 79 residues pruned to eliminate duplicates Z: 47 57.070 2.444 1.097 0.536 0.935 0.630 CB 1.696 50 residues pruned to eliminate duplicates Z: 7 3.120 1.701 0.302 0.347 0.667 0.333 CA 1.019 4 residues pruned to eliminate duplicates Z: 7 2.557 1.924 0.631 0.191 0.500 0.167 CA 0.963 7 residues pruned to eliminate duplicates Z: 19 10.916 2.092 0.632 0.363 0.778 0.556 CB 1.123 8 residues pruned to eliminate duplicates Z: 6 7.081 1.820 0.895 0.420 1.000 0.600 CA 0.998 6 residues pruned to eliminate duplicates Z: 8 2.326 1.457 0.581 0.332 0.429 0.143 CB 1.070 8 residues pruned to eliminate duplicates Z: 29 19.273 2.052 0.559 0.523 0.750 0.536 CB 1.485 12 residues pruned to eliminate duplicates Z: 7 5.961 1.895 0.759 0.415 0.500 0.333 CB 1.596 7 residues pruned to eliminate duplicates Z: 17 26.767 2.333 0.573 0.709 0.875 0.750 CB 1.723 17 residues pruned to eliminate duplicates Z: 19 25.910 2.247 0.620 0.669 0.889 0.778 CB 1.615 19 residues pruned to eliminate duplicates Z: 17 34.479 2.275 0.795 0.803 1.000 0.812 CB 1.620 17 residues pruned to eliminate duplicates Z: 19 28.727 2.105 0.797 0.758 0.889 0.778 CB 1.601 18 residues pruned to eliminate duplicates Z: 16 30.182 2.117 0.671 0.895 1.000 0.667 CA 1.580 17 residues pruned to eliminate duplicates Z: 17 30.596 2.023 0.793 0.897 1.000 0.625 CA 1.510 16 residues pruned to eliminate duplicates Z: 15 33.147 2.228 0.704 0.913 1.000 0.714 CB 1.651 16 residues pruned to eliminate duplicates Z: 17 32.496 2.049 0.827 0.899 1.000 0.688 CB 1.552 16 residues pruned to eliminate duplicates Z: 18 29.125 1.963 0.754 0.904 1.000 0.706 CB 1.462 18 residues pruned to eliminate duplicates Z: 21 25.058 2.247 0.740 0.603 0.850 0.600 CB 1.529 21 residues pruned to eliminate duplicates Z: 60 43.087 2.220 0.954 0.497 0.847 0.593 CB 1.530 60 residues pruned to eliminate duplicates Z: 18 29.636 2.302 0.721 0.698 0.941 0.647 CB 1.609 18 residues pruned to eliminate duplicates Z: 74 54.974 2.291 0.781 0.537 0.918 0.671 CB 1.657 22 residues pruned to eliminate duplicates Z: 13 22.483 2.145 0.709 0.804 0.917 0.583 CA 1.480 13 residues pruned to eliminate duplicates Z: 16 25.058 2.265 0.816 0.633 0.867 0.467 CB 1.602 16 residues pruned to eliminate duplicates Z: 54 56.245 2.314 0.929 0.573 0.943 0.774 CB 1.710 55 residues pruned to eliminate duplicates Z: 7 4.108 1.441 0.626 0.416 0.833 0.500 CB 0.937 7 residues pruned to eliminate duplicates Z: 54 52.787 2.291 0.774 0.552 0.981 0.604 CB 1.729 54 residues pruned to eliminate duplicates Z: 56 52.929 2.298 0.865 0.541 0.927 0.582 CB 1.726 56 residues pruned to eliminate duplicates Z: 22 39.890 2.419 1.009 0.634 0.905 0.667 CB 1.746 22 residues pruned to eliminate duplicates Z: 54 55.535 2.319 0.876 0.592 0.943 0.660 CB 1.703 54 residues pruned to eliminate duplicates Z: 10 19.509 2.149 0.984 0.826 0.889 0.222 CA 1.294 10 residues pruned to eliminate duplicates Z: 53 57.604 2.324 0.935 0.564 0.923 0.558 CB 1.807 53 residues pruned to eliminate duplicates Z: 53 58.368 2.343 0.884 0.585 0.962 0.712 CB 1.758 53 residues pruned to eliminate duplicates Z: 54 56.652 2.278 0.927 0.571 0.943 0.566 CB 1.755 54 residues pruned to eliminate duplicates Z: 26 33.059 2.222 0.889 0.592 0.880 0.560 CB 1.639 26 residues pruned to eliminate duplicates Z: 74 57.433 2.260 0.927 0.529 0.918 0.603 CB 1.635 74 residues pruned to eliminate duplicates Z: 43 47.407 2.379 0.850 0.565 0.881 0.571 CB 1.771 43 residues pruned to eliminate duplicates Z: 51 62.746 2.383 1.033 0.592 0.940 0.660 CB 1.785 52 residues pruned to eliminate duplicates Z: 6 5.149 1.791 0.968 0.377 0.800 0.800 CA 0.930 6 residues pruned to eliminate duplicates Z: 52 60.790 2.365 0.987 0.580 0.961 0.686 CB 1.745 52 residues pruned to eliminate duplicates Z: 50 44.172 2.303 0.831 0.521 0.857 0.612 CB 1.710 50 residues pruned to eliminate duplicates Z: 52 55.584 2.354 0.821 0.607 0.941 0.686 CB 1.744 52 residues pruned to eliminate duplicates Z: 53 61.178 2.348 0.983 0.590 0.962 0.673 CB 1.738 53 residues pruned to eliminate duplicates Z: 83 61.106 2.236 0.842 0.575 0.927 0.634 CA 1.645 83 residues pruned to eliminate duplicates Z: 52 60.499 2.363 0.926 0.605 0.961 0.667 CB 1.753 52 residues pruned to eliminate duplicates Z: 44 51.984 2.353 0.907 0.606 0.953 0.581 CB 1.675 44 residues pruned to eliminate duplicates Z: 55 54.429 2.298 0.865 0.577 0.963 0.630 CB 1.667 55 residues pruned to eliminate duplicates Z: 40 54.927 2.372 0.944 0.638 0.949 0.513 CA 1.766 40 residues pruned to eliminate duplicates Z: 52 58.378 2.357 0.950 0.588 0.922 0.647 CB 1.773 52 residues pruned to eliminate duplicates Z: 43 58.959 2.386 1.034 0.597 0.952 0.667 CB 1.795 43 residues pruned to eliminate duplicates Z: 53 57.047 2.323 0.897 0.610 0.942 0.673 CB 1.718 53 residues pruned to eliminate duplicates Z: 51 60.343 2.339 1.000 0.624 0.920 0.640 CB 1.764 51 residues pruned to eliminate duplicates Z: 41 51.267 2.352 0.970 0.539 0.950 0.650 CB 1.772 41 residues pruned to eliminate duplicates Z: 54 64.180 2.338 1.066 0.579 0.962 0.679 CB 1.758 54 residues pruned to eliminate duplicates Z: 52 65.399 2.391 1.013 0.616 0.961 0.686 CB 1.775 51 residues pruned to eliminate duplicates Z: 12 47.337 2.511 1.174 0.918 1.000 0.909 CB 1.843 12 residues pruned to eliminate duplicates Z: 52 61.023 2.362 0.978 0.610 0.961 0.627 CB 1.715 52 residues pruned to eliminate duplicates Z: 53 57.125 2.344 0.913 0.586 0.942 0.654 CB 1.726 53 residues pruned to eliminate duplicates Z: 47 56.899 2.345 1.011 0.543 0.978 0.674 CB 1.744 48 residues pruned to eliminate duplicates Z: 16 31.422 2.433 0.878 0.744 0.800 0.667 CB 1.784 16 residues pruned to eliminate duplicates Z: 53 62.557 2.329 0.999 0.600 0.962 0.596 CB 1.762 52 residues pruned to eliminate duplicates Z: 6 8.600 1.975 1.232 0.278 0.800 0.400 N 1.401 6 residues pruned to eliminate duplicates Z: 14 21.765 2.162 0.690 0.517 0.923 0.769 CB 1.760 14 residues pruned to eliminate duplicates Z: 52 68.761 2.388 1.070 0.625 0.961 0.745 CB 1.802 52 residues pruned to eliminate duplicates Z: 6 7.741 1.815 0.828 0.339 1.000 0.600 CB 1.243 6 residues pruned to eliminate duplicates Z: 52 60.003 2.385 0.986 0.583 0.922 0.745 CB 1.777 52 residues pruned to eliminate duplicates Z: 117 75.743 2.356 0.951 0.488 0.914 0.595 CB 1.694 53 residues pruned to eliminate duplicates Z: 14 14.153 1.939 0.350 0.727 0.923 0.846 CA 1.324 14 residues pruned to eliminate duplicates Z: 81 69.492 2.325 1.007 0.554 0.938 0.625 CB 1.685 81 residues pruned to eliminate duplicates Z: 42 43.661 2.278 0.839 0.488 0.951 0.610 CB 1.732 42 residues pruned to eliminate duplicates 159 residues left after pruning, divided into chains as follows: A: 6 B: 153 CC for partial structure against native data = 37.69 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.734, Connect. = 0.729 for dens.mod. cycle 1 = 0.300, Contrast = 0.861, Connect. = 0.764 for dens.mod. cycle 2 = 0.300, Contrast = 1.035, Connect. = 0.794 for dens.mod. cycle 3 = 0.300, Contrast = 1.070, Connect. = 0.799 for dens.mod. cycle 4 = 0.300, Contrast = 1.097, Connect. = 0.801 for dens.mod. cycle 5 = 0.300, Contrast = 1.111, Connect. = 0.803 for dens.mod. cycle 6 = 0.300, Contrast = 1.122, Connect. = 0.805 for dens.mod. cycle 7 = 0.300, Contrast = 1.128, Connect. = 0.806 for dens.mod. cycle 8 = 0.300, Contrast = 1.132, Connect. = 0.807 for dens.mod. cycle 9 = 0.300, Contrast = 1.134, Connect. = 0.808 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1084 peaks > 0.5 sigma used to seed fragment search Space for about 392 unique residues taking solvent into account 232 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 33.646 2.304 0.991 0.895 1.000 0.750 CA 1.517 B: 13 33.910 2.412 0.991 0.879 0.917 0.750 CA 1.613 13 residues pruned to eliminate duplicates C: 34 38.484 2.356 0.989 0.507 0.848 0.485 CB 1.673 D: 12 41.688 2.491 1.069 0.896 1.000 0.636 CB 1.747 13 residues pruned to eliminate duplicates E: 22 29.444 2.380 0.961 0.437 0.857 0.619 CB 1.714 22 residues pruned to eliminate duplicates F: 30 34.673 2.239 1.184 0.435 0.828 0.517 CB 1.701 21 residues pruned to eliminate duplicates G: 12 40.395 2.477 1.012 0.881 1.000 0.818 CB 1.769 12 residues pruned to eliminate duplicates H: 13 35.905 2.400 1.028 0.888 1.000 0.833 CA 1.534 13 residues pruned to eliminate duplicates I: 27 41.708 2.396 1.187 0.457 0.923 0.500 CB 1.768 27 residues pruned to eliminate duplicates J: 10 22.450 2.077 0.665 0.916 1.000 0.556 CA 1.528 K: 13 32.486 2.400 0.730 0.899 1.000 0.917 CA 1.614 12 residues pruned to eliminate duplicates L: 79 59.071 2.342 0.960 0.500 0.897 0.538 CB 1.623 40 residues pruned to eliminate duplicates M: 13 28.748 2.293 0.783 0.877 0.917 0.667 CA 1.608 13 residues pruned to eliminate duplicates N: 66 58.777 2.421 0.900 0.555 0.877 0.631 CB 1.714 68 residues pruned to eliminate duplicates O: 14 34.041 2.263 1.091 0.824 0.923 0.692 CA 1.632 14 residues pruned to eliminate duplicates P: 59 55.622 2.339 1.050 0.576 0.897 0.690 CB 1.579 59 residues pruned to eliminate duplicates Q: 12 40.491 2.426 1.137 0.893 1.000 0.818 CA 1.691 12 residues pruned to eliminate duplicates R: 12 36.215 2.515 0.954 0.872 0.909 0.818 CB 1.782 12 residues pruned to eliminate duplicates S: 12 13.254 2.040 0.737 0.422 0.909 0.636 CB 1.346 T: 30 25.936 2.164 0.795 0.464 0.793 0.517 CB 1.622 30 residues pruned to eliminate duplicates U: 50 52.068 2.368 1.031 0.563 0.939 0.653 CB 1.550 56 residues pruned to eliminate duplicates V: 21 37.290 2.409 1.199 0.517 0.850 0.550 CB 1.821 21 residues pruned to eliminate duplicates W: 15 24.065 2.165 0.456 0.896 1.000 0.643 CB 1.462 X: 11 7.601 1.858 0.402 0.244 1.000 0.500 CA 1.240 11 residues pruned to eliminate duplicates Y: 8 17.507 2.303 1.014 0.566 0.857 0.714 CB 1.560 8 residues pruned to eliminate duplicates Z: 124 87.315 2.394 1.011 0.545 0.902 0.642 CB 1.734 109 residues pruned to eliminate duplicates Z: 10 19.150 2.038 0.869 0.865 0.889 0.667 CA 1.381 10 residues pruned to eliminate duplicates Z: 13 24.854 2.383 0.454 0.889 0.917 0.750 CA 1.626 13 residues pruned to eliminate duplicates Z: 11 23.962 1.956 0.773 0.873 1.000 0.900 CB 1.591 11 residues pruned to eliminate duplicates Z: 26 46.279 2.422 1.088 0.556 0.960 0.720 CB 1.806 27 residues pruned to eliminate duplicates Z: 46 28.220 2.054 0.847 0.428 0.800 0.511 CB 1.493 46 residues pruned to eliminate duplicates Z: 13 24.482 1.902 0.873 0.874 1.000 0.667 CA 1.444 13 residues pruned to eliminate duplicates Z: 9 25.168 2.151 0.630 0.915 1.000 0.625 N 1.794 9 residues pruned to eliminate duplicates Z: 25 35.928 2.360 0.965 0.530 0.958 0.583 CB 1.602 18 residues pruned to eliminate duplicates Z: 18 26.486 1.931 0.776 0.906 0.941 0.647 CB 1.416 15 residues pruned to eliminate duplicates Z: 52 61.368 2.365 0.952 0.604 0.941 0.706 CB 1.791 52 residues pruned to eliminate duplicates Z: 29 37.787 2.391 1.072 0.482 0.893 0.607 CB 1.644 29 residues pruned to eliminate duplicates Z: 17 26.449 1.991 0.726 0.895 0.938 0.750 CB 1.471 17 residues pruned to eliminate duplicates Z: 71 71.609 2.426 1.141 0.561 0.914 0.557 CB 1.699 71 residues pruned to eliminate duplicates Z: 44 45.059 2.453 0.841 0.485 0.884 0.488 CB 1.749 44 residues pruned to eliminate duplicates Z: 14 17.862 1.900 0.603 0.761 0.923 0.769 CA 1.398 14 residues pruned to eliminate duplicates Z: 25 35.722 2.268 1.014 0.547 0.917 0.500 CB 1.663 25 residues pruned to eliminate duplicates Z: 17 24.037 1.990 0.511 0.906 1.000 0.938 CA 1.421 17 residues pruned to eliminate duplicates Z: 13 33.895 2.321 0.782 0.909 1.000 0.833 CB 1.679 18 residues pruned to eliminate duplicates Z: 54 51.933 2.362 0.950 0.507 0.943 0.642 CB 1.631 54 residues pruned to eliminate duplicates Z: 52 64.317 2.366 1.027 0.597 0.961 0.686 CB 1.782 52 residues pruned to eliminate duplicates Z: 43 51.614 2.354 0.996 0.547 0.929 0.690 CB 1.744 42 residues pruned to eliminate duplicates Z: 12 20.467 2.041 0.522 0.914 1.000 1.000 CA 1.406 12 residues pruned to eliminate duplicates Z: 9 24.285 2.118 0.687 0.854 1.000 0.750 CA 1.774 9 residues pruned to eliminate duplicates Z: 9 11.283 1.765 0.919 0.728 0.875 0.750 N 1.096 Z: 16 30.190 2.074 0.872 0.859 1.000 0.733 CA 1.477 16 residues pruned to eliminate duplicates Z: 7 7.711 2.136 0.211 0.585 0.667 0.500 CA 1.682 7 residues pruned to eliminate duplicates Z: 47 34.813 2.323 0.861 0.345 0.870 0.478 CB 1.616 47 residues pruned to eliminate duplicates Z: 56 46.710 2.329 0.809 0.495 0.909 0.618 CB 1.653 56 residues pruned to eliminate duplicates Z: 52 60.914 2.336 0.985 0.599 0.980 0.608 CB 1.708 53 residues pruned to eliminate duplicates Z: 17 25.041 1.985 0.599 0.891 1.000 0.812 CA 1.419 17 residues pruned to eliminate duplicates Z: 30 21.248 2.061 0.998 0.418 0.690 0.379 CB 1.513 30 residues pruned to eliminate duplicates Z: 12 10.274 2.096 0.560 0.311 0.727 0.455 CB 1.606 12 residues pruned to eliminate duplicates Z: 6 5.898 1.902 0.954 0.299 0.600 0.400 CA 1.481 Z: 9 14.681 2.245 0.992 0.426 0.875 0.750 CB 1.432 Z: 9 20.934 2.105 0.501 0.918 1.000 0.875 CA 1.652 9 residues pruned to eliminate duplicates Z: 14 6.796 1.782 0.569 0.314 0.769 0.385 CB 1.076 Z: 17 20.362 1.984 0.327 0.867 1.000 0.688 CA 1.414 17 residues pruned to eliminate duplicates Z: 6 3.950 2.037 0.218 0.438 0.600 0.400 CB 1.265 6 residues pruned to eliminate duplicates Z: 18 25.633 1.943 0.617 0.920 1.000 0.706 CA 1.393 18 residues pruned to eliminate duplicates Z: 26 28.135 2.142 0.706 0.540 0.880 0.640 CA 1.682 24 residues pruned to eliminate duplicates Z: 6 6.223 1.779 0.837 0.525 0.800 0.400 CB 1.039 Z: 7 9.984 2.185 0.700 0.652 0.667 0.500 CA 1.429 7 residues pruned to eliminate duplicates Z: 70 54.187 2.292 0.984 0.507 0.899 0.638 CB 1.584 70 residues pruned to eliminate duplicates Z: 64 62.275 2.448 1.029 0.496 0.921 0.619 CB 1.724 64 residues pruned to eliminate duplicates Z: 48 43.984 2.219 0.915 0.506 0.894 0.681 CB 1.679 48 residues pruned to eliminate duplicates Z: 90 60.362 2.309 1.020 0.489 0.876 0.551 CB 1.583 90 residues pruned to eliminate duplicates Z: 22 16.921 2.164 0.647 0.451 0.762 0.476 CB 1.429 22 residues pruned to eliminate duplicates Z: 76 62.169 2.377 0.998 0.482 0.920 0.560 CB 1.674 76 residues pruned to eliminate duplicates Z: 12 20.425 2.033 0.660 0.899 1.000 1.000 CA 1.305 12 residues pruned to eliminate duplicates Z: 53 47.882 2.291 0.780 0.545 0.904 0.654 CB 1.725 53 residues pruned to eliminate duplicates Z: 26 32.489 2.064 0.955 0.590 0.960 0.520 CB 1.539 26 residues pruned to eliminate duplicates Z: 8 7.909 2.131 0.025 0.436 0.857 0.714 CB 1.707 5 residues pruned to eliminate duplicates Z: 11 31.850 2.442 0.801 0.835 1.000 0.700 CA 1.715 11 residues pruned to eliminate duplicates Z: 40 48.314 2.369 0.908 0.567 0.897 0.692 CB 1.787 40 residues pruned to eliminate duplicates Z: 17 29.252 1.982 0.709 0.889 1.000 0.625 CA 1.554 14 residues pruned to eliminate duplicates Z: 19 12.111 2.018 0.515 0.325 0.778 0.500 CB 1.455 14 residues pruned to eliminate duplicates Z: 31 34.122 2.368 0.929 0.442 0.900 0.533 CB 1.610 31 residues pruned to eliminate duplicates Z: 36 34.922 2.369 1.062 0.396 0.829 0.629 CB 1.628 36 residues pruned to eliminate duplicates Z: 7 10.080 2.296 0.859 0.403 0.667 0.333 CB 1.601 7 residues pruned to eliminate duplicates Z: 7 3.771 1.872 -0.028 0.488 0.833 0.500 CB 1.029 Z: 9 4.899 1.875 0.279 0.382 0.625 0.500 C 1.310 6 residues pruned to eliminate duplicates Z: 14 16.808 1.853 0.643 0.805 0.923 0.769 CA 1.271 14 residues pruned to eliminate duplicates Z: 53 57.557 2.311 1.007 0.582 0.923 0.635 CB 1.723 53 residues pruned to eliminate duplicates Z: 7 5.351 1.995 -0.217 0.811 1.000 0.833 CB 1.067 Z: 9 17.585 2.120 0.661 0.795 1.000 0.625 CA 1.363 9 residues pruned to eliminate duplicates Z: 15 23.741 2.025 0.475 0.939 1.000 0.929 CB 1.476 15 residues pruned to eliminate duplicates Z: 12 9.730 1.952 0.608 0.384 0.818 0.727 CB 1.292 12 residues pruned to eliminate duplicates Z: 50 44.000 2.250 0.980 0.480 0.898 0.490 CB 1.602 50 residues pruned to eliminate duplicates Z: 8 5.029 1.841 0.160 0.470 0.857 0.714 CB 1.070 8 residues pruned to eliminate duplicates Z: 30 39.597 2.309 0.854 0.562 0.931 0.655 CB 1.738 30 residues pruned to eliminate duplicates Z: 17 29.532 2.012 0.777 0.926 1.000 0.688 CA 1.449 16 residues pruned to eliminate duplicates Z: 16 18.139 1.918 0.817 0.456 0.867 0.733 CA 1.621 16 residues pruned to eliminate duplicates Z: 10 18.957 2.016 0.630 0.848 1.000 0.667 CA 1.426 10 residues pruned to eliminate duplicates Z: 12 16.331 2.061 0.355 0.586 0.909 0.727 N 1.787 12 residues pruned to eliminate duplicates Z: 26 29.372 2.323 0.853 0.483 0.880 0.680 CB 1.577 26 residues pruned to eliminate duplicates Z: 8 10.092 1.940 0.658 0.584 0.857 0.857 N 1.276 8 residues pruned to eliminate duplicates Z: 103 76.810 2.383 0.995 0.531 0.912 0.637 CB 1.702 103 residues pruned to eliminate duplicates Z: 14 19.493 2.143 0.186 0.893 1.000 0.923 CB 1.528 14 residues pruned to eliminate duplicates Z: 10 19.193 1.947 0.740 0.837 1.000 0.667 CA 1.413 10 residues pruned to eliminate duplicates Z: 18 15.022 1.898 0.893 0.467 0.706 0.471 CB 1.486 22 residues pruned to eliminate duplicates Z: 73 58.461 2.370 1.031 0.496 0.875 0.556 CB 1.642 73 residues pruned to eliminate duplicates Z: 17 23.381 1.916 0.648 0.889 1.000 0.750 CB 1.333 17 residues pruned to eliminate duplicates Z: 13 23.585 2.019 0.721 0.849 0.917 0.833 CA 1.584 13 residues pruned to eliminate duplicates Z: 63 53.050 2.274 0.974 0.495 0.919 0.581 CB 1.641 63 residues pruned to eliminate duplicates Z: 9 10.464 2.097 0.524 0.541 1.000 0.750 CB 1.112 9 residues pruned to eliminate duplicates Z: 24 29.139 2.182 0.809 0.579 0.870 0.565 CA 1.639 24 residues pruned to eliminate duplicates Z: 33 28.784 2.149 0.817 0.437 0.875 0.656 CA 1.589 33 residues pruned to eliminate duplicates Z: 26 37.948 2.302 0.962 0.608 0.920 0.720 CB 1.649 26 residues pruned to eliminate duplicates Z: 28 33.937 2.200 0.822 0.611 0.926 0.593 CB 1.584 28 residues pruned to eliminate duplicates Z: 24 29.342 2.200 0.845 0.577 0.870 0.565 CB 1.610 25 residues pruned to eliminate duplicates Z: 12 6.492 2.059 0.682 0.273 0.636 0.545 CB 1.150 12 residues pruned to eliminate duplicates Z: 11 18.560 2.041 0.610 0.860 1.000 0.700 CA 1.314 11 residues pruned to eliminate duplicates Z: 27 20.774 2.013 0.553 0.583 0.885 0.654 CB 1.361 7 residues pruned to eliminate duplicates Z: 7 7.706 1.503 0.464 0.792 1.000 0.333 C 1.106 7 residues pruned to eliminate duplicates Z: 10 6.267 2.007 0.656 0.260 0.667 0.667 CB 1.241 10 residues pruned to eliminate duplicates Z: 61 57.568 2.409 1.058 0.430 0.933 0.467 CB 1.727 61 residues pruned to eliminate duplicates 7 1.966 1.574 0.040 0.332 0.833 0.500 O 0.708 ? Z: 13 23.375 2.215 1.136 0.416 0.917 0.500 CA 1.699 13 residues pruned to eliminate duplicates Z: 21 9.710 1.947 0.260 0.345 0.750 0.550 CB 1.397 21 residues pruned to eliminate duplicates Z: 49 48.759 2.309 1.115 0.529 0.875 0.583 CB 1.601 49 residues pruned to eliminate duplicates Z: 32 44.944 2.287 0.987 0.561 0.968 0.613 CA 1.729 32 residues pruned to eliminate duplicates Z: 12 41.361 2.518 0.918 0.927 1.000 0.909 CA 1.810 12 residues pruned to eliminate duplicates Z: 111 69.585 2.294 0.906 0.505 0.909 0.600 CB 1.661 130 residues pruned to eliminate duplicates Z: 11 14.370 2.176 0.544 0.540 0.900 0.800 CB 1.445 11 residues pruned to eliminate duplicates Z: 14 21.120 1.976 0.798 0.565 1.000 0.769 CB 1.547 14 residues pruned to eliminate duplicates Z: 51 54.071 2.366 0.794 0.598 0.940 0.640 CB 1.745 51 residues pruned to eliminate duplicates Z: 10 4.437 1.729 0.013 0.469 0.889 0.444 CB 0.980 Z: 44 45.270 2.312 0.866 0.587 0.884 0.605 CB 1.666 44 residues pruned to eliminate duplicates Z: 7 6.383 1.650 0.471 0.381 1.000 0.667 CA 1.219 7 residues pruned to eliminate duplicates Z: 69 62.688 2.315 0.827 0.596 0.941 0.647 CB 1.743 69 residues pruned to eliminate duplicates Z: 6 3.967 2.075 0.094 0.826 1.000 0.800 CB 0.589 7 residues pruned to eliminate duplicates Z: 11 6.354 1.963 0.051 0.305 0.900 0.400 CB 1.343 Z: 15 12.591 1.940 0.416 0.460 0.929 0.500 CB 1.374 15 residues pruned to eliminate duplicates Z: 42 31.631 2.086 0.766 0.501 0.902 0.585 CB 1.485 42 residues pruned to eliminate duplicates Z: 6 5.361 1.527 0.456 0.737 1.000 0.400 CB 0.872 6 residues pruned to eliminate duplicates Z: 49 52.334 2.418 0.957 0.501 0.938 0.667 CB 1.700 49 residues pruned to eliminate duplicates Z: 9 8.746 1.966 0.402 0.503 0.875 0.750 CB 1.278 Z: 15 25.496 2.090 0.862 0.820 0.857 0.571 CA 1.549 15 residues pruned to eliminate duplicates Z: 42 38.797 2.248 0.901 0.505 0.854 0.659 CA 1.652 42 residues pruned to eliminate duplicates Z: 7 3.288 1.562 0.268 0.429 0.667 0.500 N 1.095 Z: 14 10.820 1.928 0.609 0.281 0.846 0.538 CB 1.463 11 residues pruned to eliminate duplicates Z: 12 11.723 1.794 0.558 0.769 0.818 0.727 CB 1.218 12 residues pruned to eliminate duplicates Z: 14 17.686 1.803 0.909 0.577 0.923 0.538 CB 1.433 14 residues pruned to eliminate duplicates Z: 13 18.904 1.865 0.905 0.635 0.917 0.833 CA 1.476 13 residues pruned to eliminate duplicates Z: 48 45.727 2.332 0.865 0.582 0.851 0.617 CB 1.665 48 residues pruned to eliminate duplicates Z: 12 18.057 2.007 0.617 0.816 0.909 0.636 CA 1.403 12 residues pruned to eliminate duplicates Z: 53 49.375 2.265 0.838 0.623 0.942 0.692 CB 1.555 53 residues pruned to eliminate duplicates Z: 12 22.643 2.020 0.715 0.915 1.000 1.000 CA 1.393 12 residues pruned to eliminate duplicates Z: 14 7.812 1.758 0.490 0.373 0.846 0.308 CB 1.120 6 residues pruned to eliminate duplicates Z: 63 45.699 2.238 0.867 0.484 0.871 0.645 CB 1.621 63 residues pruned to eliminate duplicates Z: 19 19.315 2.076 0.538 0.636 0.944 0.778 CB 1.330 19 residues pruned to eliminate duplicates Z: 16 24.039 2.026 0.609 0.899 1.000 0.600 CB 1.361 16 residues pruned to eliminate duplicates Z: 30 36.645 2.302 0.923 0.556 0.931 0.586 CB 1.564 30 residues pruned to eliminate duplicates Z: 6 4.257 1.866 0.395 0.294 0.800 0.400 N 1.151 Z: 10 4.521 1.699 0.326 0.349 0.889 0.222 CB 0.887 Z: 80 58.088 2.251 0.832 0.570 0.911 0.620 CB 1.625 80 residues pruned to eliminate duplicates Z: 9 3.413 1.491 0.524 0.384 0.625 0.500 CB 0.961 Z: 7 6.174 1.888 -0.137 0.792 1.000 1.000 CB 1.197 6 residues pruned to eliminate duplicates Z: 12 15.475 1.958 0.350 0.867 1.000 0.909 CA 1.291 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 51 40.254 2.214 0.785 0.522 0.900 0.680 CB 1.567 51 residues pruned to eliminate duplicates Z: 55 42.273 2.256 0.700 0.495 0.963 0.574 CB 1.567 55 residues pruned to eliminate duplicates Z: 15 4.274 1.825 0.387 0.105 0.643 0.500 CB 1.160 15 residues pruned to eliminate duplicates Z: 17 4.972 1.691 0.377 0.210 0.688 0.375 CB 1.094 17 residues pruned to eliminate duplicates Z: 13 9.324 2.068 0.775 0.254 0.667 0.667 CB 1.460 13 residues pruned to eliminate duplicates Z: 20 22.043 2.134 0.960 0.450 0.895 0.684 CB 1.422 20 residues pruned to eliminate duplicates Z: 27 16.294 1.997 1.041 0.267 0.769 0.308 CB 1.330 27 residues pruned to eliminate duplicates Z: 43 39.137 2.274 1.140 0.488 0.857 0.643 CB 1.466 43 residues pruned to eliminate duplicates Z: 66 45.473 2.261 0.615 0.519 0.923 0.569 CB 1.642 59 residues pruned to eliminate duplicates Z: 7 7.102 1.834 1.197 0.420 0.833 0.333 CB 0.939 7 residues pruned to eliminate duplicates Z: 19 30.642 2.174 0.896 0.704 0.944 0.611 CB 1.541 19 residues pruned to eliminate duplicates Z: 25 32.476 2.266 0.811 0.627 0.958 0.833 CB 1.496 25 residues pruned to eliminate duplicates Z: 18 30.236 2.186 0.677 0.821 0.941 0.882 CB 1.609 18 residues pruned to eliminate duplicates Z: 26 26.750 2.144 0.737 0.596 0.920 0.680 CB 1.425 26 residues pruned to eliminate duplicates Z: 15 36.827 2.380 0.887 0.804 1.000 0.786 CB 1.680 15 residues pruned to eliminate duplicates Z: 24 30.298 2.278 0.790 0.583 0.913 0.739 CB 1.567 24 residues pruned to eliminate duplicates Z: 26 26.110 2.205 0.579 0.551 0.920 0.720 CB 1.552 26 residues pruned to eliminate duplicates Z: 29 19.223 1.958 0.857 0.497 0.821 0.464 CB 1.220 29 residues pruned to eliminate duplicates Z: 25 29.841 2.248 0.799 0.523 0.958 0.583 CB 1.537 25 residues pruned to eliminate duplicates Z: 26 31.234 2.224 0.916 0.582 0.880 0.360 CA 1.540 26 residues pruned to eliminate duplicates Z: 19 26.917 2.189 0.781 0.672 0.944 0.556 CB 1.470 19 residues pruned to eliminate duplicates Z: 27 26.543 2.197 0.837 0.531 0.885 0.538 CB 1.415 27 residues pruned to eliminate duplicates Z: 68 57.884 2.320 0.880 0.545 0.940 0.642 CB 1.650 24 residues pruned to eliminate duplicates Z: 13 26.819 2.241 0.835 0.757 0.917 0.500 CA 1.634 13 residues pruned to eliminate duplicates Z: 16 23.551 2.201 0.924 0.612 0.800 0.467 CB 1.613 16 residues pruned to eliminate duplicates Z: 54 52.677 2.278 0.872 0.579 0.906 0.642 CB 1.737 54 residues pruned to eliminate duplicates Z: 52 59.565 2.358 0.897 0.628 0.941 0.686 CB 1.757 52 residues pruned to eliminate duplicates Z: 52 51.158 2.327 0.862 0.558 0.902 0.647 CB 1.732 52 residues pruned to eliminate duplicates Z: 53 49.976 2.304 0.807 0.582 0.904 0.615 CB 1.702 53 residues pruned to eliminate duplicates Z: 53 49.983 2.314 0.779 0.575 0.923 0.615 CB 1.697 53 residues pruned to eliminate duplicates Z: 52 50.149 2.344 0.790 0.570 0.922 0.647 CB 1.697 52 residues pruned to eliminate duplicates Z: 46 48.674 2.332 0.832 0.528 0.933 0.622 CB 1.771 46 residues pruned to eliminate duplicates Z: 28 35.811 2.301 0.852 0.558 0.852 0.556 CB 1.794 28 residues pruned to eliminate duplicates Z: 106 69.072 2.364 0.842 0.513 0.895 0.590 CB 1.707 106 residues pruned to eliminate duplicates Z: 52 58.220 2.323 0.896 0.583 0.980 0.608 CB 1.743 52 residues pruned to eliminate duplicates Z: 43 50.595 2.372 0.926 0.604 0.905 0.667 CA 1.711 43 residues pruned to eliminate duplicates Z: 23 38.207 2.350 0.959 0.589 0.955 0.500 CB 1.702 23 residues pruned to eliminate duplicates Z: 27 38.639 2.268 1.018 0.602 0.885 0.654 CB 1.698 27 residues pruned to eliminate duplicates Z: 51 51.928 2.349 0.749 0.596 0.940 0.640 CB 1.736 51 residues pruned to eliminate duplicates Z: 41 49.337 2.406 0.814 0.615 0.900 0.650 CA 1.781 41 residues pruned to eliminate duplicates Z: 53 58.855 2.323 0.937 0.573 0.962 0.692 CB 1.758 53 residues pruned to eliminate duplicates Z: 51 55.516 2.371 0.792 0.598 0.960 0.680 CB 1.752 51 residues pruned to eliminate duplicates Z: 39 53.754 2.437 0.868 0.635 0.947 0.684 CB 1.781 39 residues pruned to eliminate duplicates Z: 51 56.498 2.383 0.900 0.585 0.940 0.640 CB 1.731 51 residues pruned to eliminate duplicates Z: 52 56.034 2.370 0.903 0.596 0.902 0.608 CB 1.759 52 residues pruned to eliminate duplicates Z: 55 53.968 2.292 0.942 0.569 0.926 0.796 CB 1.667 55 residues pruned to eliminate duplicates Z: 39 53.010 2.428 0.856 0.647 0.947 0.684 CA 1.756 39 residues pruned to eliminate duplicates Z: 54 52.114 2.277 0.893 0.585 0.925 0.566 CB 1.655 54 residues pruned to eliminate duplicates Z: 53 57.508 2.347 0.876 0.584 0.942 0.692 CB 1.774 53 residues pruned to eliminate duplicates Z: 52 57.630 2.332 0.975 0.562 0.922 0.588 CB 1.790 52 residues pruned to eliminate duplicates Z: 53 53.348 2.329 0.825 0.583 0.923 0.635 CB 1.741 53 residues pruned to eliminate duplicates Z: 51 57.850 2.371 0.868 0.620 0.940 0.660 CB 1.755 51 residues pruned to eliminate duplicates Z: 52 60.059 2.345 0.999 0.586 0.941 0.627 CB 1.756 52 residues pruned to eliminate duplicates Z: 51 62.329 2.385 1.010 0.598 0.940 0.700 CB 1.781 51 residues pruned to eliminate duplicates Z: 40 51.537 2.428 0.960 0.609 0.897 0.641 CA 1.743 40 residues pruned to eliminate duplicates Z: 44 50.754 2.332 0.914 0.600 0.884 0.512 CB 1.784 44 residues pruned to eliminate duplicates Z: 52 55.863 2.356 0.867 0.581 0.941 0.627 CB 1.748 52 residues pruned to eliminate duplicates Z: 53 62.329 2.335 1.017 0.600 0.942 0.692 CB 1.771 53 residues pruned to eliminate duplicates Z: 52 62.939 2.355 1.013 0.603 0.961 0.569 CB 1.754 52 residues pruned to eliminate duplicates Z: 55 56.644 2.281 0.956 0.555 0.944 0.648 CB 1.735 55 residues pruned to eliminate duplicates Z: 53 54.739 2.328 0.955 0.594 0.904 0.615 CB 1.687 53 residues pruned to eliminate duplicates Z: 52 59.688 2.363 1.028 0.618 0.902 0.725 CB 1.728 52 residues pruned to eliminate duplicates Z: 53 60.237 2.331 0.985 0.597 0.942 0.692 CB 1.745 53 residues pruned to eliminate duplicates Z: 52 61.526 2.368 1.017 0.599 0.941 0.686 CB 1.745 52 residues pruned to eliminate duplicates Z: 42 57.981 2.394 1.097 0.633 0.902 0.561 CB 1.764 42 residues pruned to eliminate duplicates Z: 52 60.394 2.348 0.996 0.601 0.941 0.686 CB 1.741 52 residues pruned to eliminate duplicates Z: 51 61.935 2.389 0.985 0.611 0.940 0.680 CB 1.768 51 residues pruned to eliminate duplicates Z: 53 56.220 2.336 0.865 0.575 0.962 0.654 CB 1.731 53 residues pruned to eliminate duplicates Z: 56 52.200 2.285 0.828 0.579 0.927 0.673 CB 1.684 56 residues pruned to eliminate duplicates Z: 54 60.277 2.321 0.940 0.574 0.962 0.642 CB 1.779 54 residues pruned to eliminate duplicates Z: 51 62.355 2.376 0.979 0.607 0.960 0.600 CB 1.763 51 residues pruned to eliminate duplicates Z: 53 54.337 2.314 1.009 0.596 0.885 0.673 CB 1.672 53 residues pruned to eliminate duplicates Z: 51 49.601 2.275 0.936 0.504 0.920 0.660 CB 1.723 51 residues pruned to eliminate duplicates Z: 43 37.483 2.198 0.859 0.457 0.952 0.524 CB 1.553 43 residues pruned to eliminate duplicates Z: 76 48.667 2.213 0.790 0.460 0.920 0.533 CB 1.606 76 residues pruned to eliminate duplicates Z: 91 58.823 2.353 0.875 0.448 0.900 0.511 CB 1.647 91 residues pruned to eliminate duplicates Z: 80 60.606 2.361 0.926 0.460 0.911 0.544 CB 1.713 80 residues pruned to eliminate duplicates Z: 56 47.612 2.336 0.867 0.443 0.927 0.527 CB 1.684 56 residues pruned to eliminate duplicates Z: 30 34.922 2.239 0.858 0.485 0.966 0.586 CA 1.639 30 residues pruned to eliminate duplicates Z: 74 59.995 2.391 1.001 0.452 0.904 0.507 CB 1.706 74 residues pruned to eliminate duplicates Z: 35 31.746 2.198 0.851 0.408 0.912 0.559 CB 1.616 35 residues pruned to eliminate duplicates Z: 76 60.227 2.377 0.992 0.472 0.880 0.560 CB 1.717 76 residues pruned to eliminate duplicates Z: 32 32.029 2.187 0.958 0.470 0.871 0.645 CA 1.590 32 residues pruned to eliminate duplicates Z: 55 49.823 2.349 0.895 0.483 0.926 0.574 CB 1.674 55 residues pruned to eliminate duplicates Z: 27 38.484 2.343 1.031 0.512 0.923 0.577 CB 1.698 27 residues pruned to eliminate duplicates Z: 25 42.377 2.400 1.192 0.560 0.917 0.750 CA 1.692 25 residues pruned to eliminate duplicates Z: 84 62.717 2.321 0.930 0.515 0.904 0.590 CB 1.674 84 residues pruned to eliminate duplicates Z: 112 70.806 2.342 0.970 0.475 0.883 0.559 CB 1.692 112 residues pruned to eliminate duplicates Z: 54 53.351 2.375 0.957 0.468 0.943 0.604 CB 1.726 54 residues pruned to eliminate duplicates Z: 82 63.144 2.366 0.997 0.504 0.901 0.593 CB 1.640 82 residues pruned to eliminate duplicates Z: 72 62.851 2.430 1.008 0.486 0.901 0.606 CB 1.721 72 residues pruned to eliminate duplicates Z: 69 59.132 2.408 1.003 0.473 0.882 0.588 CB 1.731 69 residues pruned to eliminate duplicates Z: 78 72.417 2.356 1.006 0.572 0.935 0.649 CB 1.743 78 residues pruned to eliminate duplicates Z: 78 67.275 2.399 1.071 0.475 0.922 0.494 CB 1.717 78 residues pruned to eliminate duplicates Z: 132 81.629 2.375 0.938 0.530 0.893 0.550 CB 1.684 132 residues pruned to eliminate duplicates Z: 30 39.314 2.261 1.047 0.557 0.897 0.690 CB 1.664 30 residues pruned to eliminate duplicates Z: 88 66.816 2.350 1.067 0.480 0.897 0.632 CB 1.678 88 residues pruned to eliminate duplicates Z: 69 63.229 2.380 1.058 0.494 0.926 0.618 CB 1.699 69 residues pruned to eliminate duplicates Z: 72 68.049 2.444 0.970 0.524 0.930 0.577 CB 1.762 72 residues pruned to eliminate duplicates Z: 76 51.921 2.254 0.958 0.448 0.853 0.507 CB 1.679 76 residues pruned to eliminate duplicates Z: 86 63.620 2.360 0.981 0.457 0.906 0.600 CB 1.703 86 residues pruned to eliminate duplicates Z: 55 51.824 2.346 0.922 0.509 0.926 0.593 CB 1.675 55 residues pruned to eliminate duplicates Z: 50 58.988 2.439 1.036 0.508 0.959 0.673 CB 1.755 50 residues pruned to eliminate duplicates Z: 65 56.291 2.320 0.963 0.490 0.922 0.672 CB 1.693 65 residues pruned to eliminate duplicates Z: 72 65.849 2.419 1.024 0.508 0.930 0.592 CB 1.703 72 residues pruned to eliminate duplicates Z: 91 66.765 2.346 1.089 0.503 0.867 0.556 CB 1.652 91 residues pruned to eliminate duplicates Z: 109 71.525 2.332 0.930 0.512 0.898 0.630 CB 1.682 109 residues pruned to eliminate duplicates Z: 37 36.412 2.338 1.042 0.382 0.889 0.583 CB 1.622 37 residues pruned to eliminate duplicates Z: 78 65.338 2.370 0.996 0.531 0.909 0.532 CB 1.680 78 residues pruned to eliminate duplicates Z: 35 32.264 2.391 0.914 0.390 0.853 0.588 CB 1.594 35 residues pruned to eliminate duplicates Z: 45 35.126 2.302 0.808 0.408 0.886 0.545 CB 1.582 45 residues pruned to eliminate duplicates Z: 45 44.280 2.387 1.045 0.416 0.886 0.545 CB 1.685 45 residues pruned to eliminate duplicates Z: 80 70.205 2.388 1.070 0.526 0.937 0.532 CB 1.663 80 residues pruned to eliminate duplicates Z: 53 51.289 2.376 0.998 0.488 0.885 0.558 CB 1.714 53 residues pruned to eliminate duplicates Z: 36 36.599 2.410 1.112 0.420 0.829 0.571 CB 1.595 36 residues pruned to eliminate duplicates Z: 36 38.305 2.404 1.119 0.431 0.829 0.629 CB 1.648 36 residues pruned to eliminate duplicates Z: 66 59.268 2.384 1.032 0.499 0.908 0.662 CB 1.673 66 residues pruned to eliminate duplicates Z: 117 92.432 2.401 1.082 0.561 0.931 0.621 CB 1.739 117 residues pruned to eliminate duplicates Z: 56 50.271 2.353 0.968 0.512 0.855 0.527 CB 1.693 56 residues pruned to eliminate duplicates Z: 34 29.322 2.335 0.851 0.447 0.788 0.545 CB 1.583 34 residues pruned to eliminate duplicates Z: 64 64.591 2.423 1.058 0.546 0.921 0.603 CB 1.695 64 residues pruned to eliminate duplicates Z: 45 41.640 2.340 1.035 0.501 0.841 0.591 CB 1.566 45 residues pruned to eliminate duplicates Z: 74 53.918 2.287 0.923 0.519 0.904 0.575 CB 1.558 74 residues pruned to eliminate duplicates Z: 131 86.339 2.387 0.953 0.561 0.908 0.608 CB 1.687 131 residues pruned to eliminate duplicates Z: 77 62.716 2.370 1.015 0.535 0.868 0.566 CB 1.675 77 residues pruned to eliminate duplicates Z: 125 89.094 2.387 1.045 0.549 0.911 0.629 CB 1.714 125 residues pruned to eliminate duplicates Z: 125 85.295 2.368 1.056 0.545 0.887 0.629 CB 1.697 125 residues pruned to eliminate duplicates Z: 38 36.825 2.393 1.003 0.433 0.811 0.432 CB 1.670 38 residues pruned to eliminate duplicates Z: 22 36.611 2.397 1.208 0.502 0.810 0.619 CB 1.860 22 residues pruned to eliminate duplicates Z: 32 48.305 2.425 1.222 0.545 0.903 0.613 CB 1.707 32 residues pruned to eliminate duplicates Z: 26 29.687 2.206 1.218 0.447 0.800 0.600 CB 1.603 26 residues pruned to eliminate duplicates Z: 34 40.209 2.365 0.994 0.537 0.848 0.606 CB 1.688 34 residues pruned to eliminate duplicates Z: 27 42.612 2.415 1.168 0.521 0.885 0.538 CB 1.767 27 residues pruned to eliminate duplicates Z: 13 29.195 2.432 1.307 0.518 0.833 0.667 CB 1.771 13 residues pruned to eliminate duplicates Z: 75 68.464 2.382 1.089 0.526 0.932 0.622 CB 1.671 75 residues pruned to eliminate duplicates Z: 31 37.416 2.314 1.057 0.559 0.867 0.600 CB 1.564 31 residues pruned to eliminate duplicates Z: 20 29.135 2.332 1.073 0.417 0.842 0.579 CB 1.789 20 residues pruned to eliminate duplicates Z: 76 66.421 2.343 1.052 0.541 0.960 0.627 CB 1.597 76 residues pruned to eliminate duplicates Z: 72 70.191 2.411 1.117 0.537 0.915 0.549 CB 1.720 72 residues pruned to eliminate duplicates Z: 89 60.513 2.297 0.995 0.515 0.875 0.625 CB 1.586 89 residues pruned to eliminate duplicates Z: 19 30.752 2.349 1.005 0.444 0.944 0.500 CB 1.726 19 residues pruned to eliminate duplicates Z: 39 19.538 2.017 0.876 0.299 0.684 0.368 CB 1.531 39 residues pruned to eliminate duplicates Z: 26 42.456 2.429 1.127 0.475 0.960 0.560 CB 1.756 26 residues pruned to eliminate duplicates Z: 24 27.603 2.398 0.847 0.422 0.826 0.522 CB 1.706 24 residues pruned to eliminate duplicates Z: 87 58.845 2.286 0.900 0.509 0.884 0.593 CB 1.639 87 residues pruned to eliminate duplicates Z: 76 72.165 2.425 1.117 0.533 0.907 0.627 CB 1.733 76 residues pruned to eliminate duplicates Z: 20 26.736 2.307 1.023 0.404 0.895 0.474 CB 1.625 20 residues pruned to eliminate duplicates Z: 48 36.209 2.321 0.754 0.471 0.851 0.553 CB 1.569 48 residues pruned to eliminate duplicates Z: 11 7.810 2.259 0.399 0.224 0.700 0.300 CB 1.542 11 residues pruned to eliminate duplicates Z: 22 12.954 2.146 0.656 0.335 0.714 0.381 CB 1.334 22 residues pruned to eliminate duplicates Z: 14 6.760 2.080 0.587 0.282 0.769 0.308 CB 0.944 14 residues pruned to eliminate duplicates Z: 100 61.402 2.228 0.845 0.513 0.909 0.596 CB 1.631 100 residues pruned to eliminate duplicates 173 residues left after pruning, divided into chains as follows: A: 20 B: 153 CC for partial structure against native data = 40.86 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.732, Connect. = 0.737 for dens.mod. cycle 1 = 0.300, Contrast = 0.854, Connect. = 0.770 for dens.mod. cycle 2 = 0.300, Contrast = 1.032, Connect. = 0.798 for dens.mod. cycle 3 = 0.300, Contrast = 1.068, Connect. = 0.800 for dens.mod. cycle 4 = 0.300, Contrast = 1.099, Connect. = 0.803 for dens.mod. cycle 5 = 0.300, Contrast = 1.113, Connect. = 0.805 for dens.mod. cycle 6 = 0.300, Contrast = 1.126, Connect. = 0.807 for dens.mod. cycle 7 = 0.300, Contrast = 1.133, Connect. = 0.808 for dens.mod. cycle 8 = 0.300, Contrast = 1.140, Connect. = 0.809 for dens.mod. cycle 9 TimeTaking 95.17