++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 15:09:47 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: ./2gm6-2.0-parrot-hancs/2gm6-2.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2gm6-2.0-parrot-hancs/2gm6-2.0-parrot-hancs.ins Phases from ./2gm6-2.0-parrot-hancs/2gm6-2.0-parrot-hancs.phi Native data from ./2gm6-2.0-parrot-hancs/2gm6-2.0-parrot-hancs.hkl Listing output to ./2gm6-2.0-parrot-hancs/2gm6-2.0-parrot-hancs.lst Phases output to ./2gm6-2.0-parrot-hancs/2gm6-2.0-parrot-hancs.phs Poly-Ala trace output to ./2gm6-2.0-parrot-hancs/2gm6-2.0-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 25220 Reflections read from file ./2gm6-2.0-parrot-hancs/2gm6-2.0-parrot-hancs.phi 25220 Reflections read from file ./2gm6-2.0-parrot-hancs/2gm6-2.0-parrot-hancs.hkl 25220 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000443h^2 +0.000443k^2 -0.000045l^2 +0.000000kl +0.000000hl +0.000000hk 13 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 42 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|> = 0.741 = 0.300, Contrast = 0.342, Connect. = 0.672 for dens.mod. cycle 1 = 0.300, Contrast = 0.483, Connect. = 0.712 for dens.mod. cycle 2 = 0.300, Contrast = 0.776, Connect. = 0.778 for dens.mod. cycle 3 = 0.300, Contrast = 0.905, Connect. = 0.800 for dens.mod. cycle 4 = 0.300, Contrast = 0.975, Connect. = 0.812 for dens.mod. cycle 5 = 0.300, Contrast = 1.015, Connect. = 0.820 for dens.mod. cycle 6 = 0.300, Contrast = 1.040, Connect. = 0.825 for dens.mod. cycle 7 = 0.300, Contrast = 1.053, Connect. = 0.828 for dens.mod. cycle 8 = 0.300, Contrast = 1.062, Connect. = 0.830 for dens.mod. cycle 9 = 0.300, Contrast = 1.066, Connect. = 0.831 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 387 unique residues taking solvent into account 250 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 52.178 2.290 1.175 0.907 1.000 0.800 CB 1.665 B: 20 35.021 2.222 0.970 0.887 0.895 0.842 CB 1.479 C: 19 36.641 2.358 0.778 0.913 1.000 0.889 CB 1.458 20 residues pruned to eliminate duplicates D: 21 31.716 2.240 0.701 0.890 0.950 0.900 CB 1.410 21 residues pruned to eliminate duplicates E: 11 25.247 2.333 1.007 0.876 1.000 0.900 CB 1.239 11 residues pruned to eliminate duplicates F: 19 43.294 2.376 1.086 0.892 1.000 0.722 CB 1.479 19 residues pruned to eliminate duplicates G: 18 46.875 2.429 1.208 0.897 1.000 0.824 CB 1.517 19 residues pruned to eliminate duplicates H: 21 51.411 2.309 1.408 0.932 0.900 0.700 CB 1.605 21 residues pruned to eliminate duplicates I: 21 56.087 2.326 1.279 0.909 1.000 0.550 CB 1.678 21 residues pruned to eliminate duplicates J: 21 54.842 2.345 1.461 0.914 0.950 0.600 CB 1.582 21 residues pruned to eliminate duplicates K: 38 33.233 2.228 1.126 0.416 0.865 0.622 CB 1.457 L: 31 26.560 2.079 1.105 0.369 0.900 0.500 CB 1.417 M: 21 40.976 2.282 1.006 0.911 1.000 0.750 CB 1.417 20 residues pruned to eliminate duplicates N: 20 53.781 2.393 1.388 0.914 0.947 0.737 CB 1.612 20 residues pruned to eliminate duplicates O: 21 53.452 2.309 1.472 0.926 0.950 0.750 CB 1.546 21 residues pruned to eliminate duplicates P: 21 41.220 2.240 1.028 0.911 1.000 0.800 CB 1.439 19 residues pruned to eliminate duplicates Q: 20 52.486 2.356 1.261 0.926 0.947 0.684 CB 1.673 21 residues pruned to eliminate duplicates R: 33 28.345 2.140 1.010 0.399 0.844 0.469 CB 1.536 S: 79 50.726 2.236 1.082 0.438 0.872 0.615 CB 1.509 48 residues pruned to eliminate duplicates T: 21 47.005 2.291 1.303 0.876 0.900 0.550 CB 1.609 21 residues pruned to eliminate duplicates U: 21 56.516 2.324 1.322 0.933 0.950 0.850 CB 1.720 20 residues pruned to eliminate duplicates V: 20 42.971 2.297 1.040 0.899 1.000 0.842 CB 1.503 20 residues pruned to eliminate duplicates W: 106 48.241 2.163 0.934 0.400 0.876 0.600 CB 1.428 102 residues pruned to eliminate duplicates X: 21 53.241 2.317 1.237 0.922 0.950 0.900 CA 1.700 21 residues pruned to eliminate duplicates Y: 33 32.807 2.170 0.994 0.483 0.938 0.594 CB 1.455 29 residues pruned to eliminate duplicates Z: 69 42.854 2.169 0.998 0.409 0.897 0.588 CB 1.470 71 residues pruned to eliminate duplicates Z: 78 75.858 2.302 1.157 0.647 0.974 0.571 CB 1.558 67 residues pruned to eliminate duplicates Z: 68 38.002 2.155 0.892 0.422 0.851 0.567 CB 1.452 68 residues pruned to eliminate duplicates Z: 21 49.551 2.298 1.065 0.896 1.000 0.700 CB 1.672 21 residues pruned to eliminate duplicates Z: 20 38.012 2.348 0.860 0.836 1.000 0.842 CB 1.495 20 residues pruned to eliminate duplicates Z: 57 43.031 2.210 1.055 0.498 0.893 0.589 CB 1.421 57 residues pruned to eliminate duplicates Z: 19 40.886 2.336 1.154 0.882 1.000 0.778 CB 1.386 19 residues pruned to eliminate duplicates Z: 21 44.884 2.316 0.977 0.917 0.950 0.750 CB 1.627 21 residues pruned to eliminate duplicates Z: 86 45.292 2.162 1.061 0.437 0.859 0.600 CB 1.369 86 residues pruned to eliminate duplicates Z: 21 32.132 2.256 0.846 0.859 0.950 0.800 CB 1.336 21 residues pruned to eliminate duplicates Z: 19 45.114 2.357 1.172 0.930 1.000 0.722 CB 1.452 19 residues pruned to eliminate duplicates Z: 61 41.485 2.204 0.997 0.445 0.867 0.600 CB 1.486 61 residues pruned to eliminate duplicates Z: 39 25.331 2.103 0.847 0.361 0.816 0.474 CB 1.506 39 residues pruned to eliminate duplicates Z: 35 24.976 2.098 0.966 0.349 0.824 0.500 CB 1.486 35 residues pruned to eliminate duplicates Z: 77 58.903 2.172 0.964 0.625 0.947 0.632 CB 1.487 77 residues pruned to eliminate duplicates Z: 82 48.961 2.159 1.072 0.451 0.864 0.654 CB 1.480 82 residues pruned to eliminate duplicates Z: 24 35.729 2.257 1.234 0.506 0.913 0.696 CB 1.609 24 residues pruned to eliminate duplicates Z: 21 47.254 2.310 1.134 0.913 0.950 0.950 CB 1.597 21 residues pruned to eliminate duplicates Z: 87 46.845 2.176 0.981 0.445 0.884 0.535 CB 1.403 87 residues pruned to eliminate duplicates Z: 41 26.723 2.067 0.846 0.322 0.875 0.475 CB 1.539 41 residues pruned to eliminate duplicates Z: 14 31.756 2.149 1.226 0.915 1.000 0.615 CB 1.301 14 residues pruned to eliminate duplicates Z: 6 6.034 2.056 0.382 0.382 0.600 0.600 CB 1.795 6 residues pruned to eliminate duplicates Z: 21 42.499 2.356 1.353 0.500 1.000 0.800 CB 1.714 21 residues pruned to eliminate duplicates Z: 25 40.132 2.257 1.190 0.470 1.000 0.667 CB 1.709 25 residues pruned to eliminate duplicates Z: 19 42.236 2.308 1.135 0.888 1.000 0.722 CB 1.455 19 residues pruned to eliminate duplicates Z: 21 46.736 2.284 1.033 0.889 1.000 0.950 CB 1.621 21 residues pruned to eliminate duplicates Z: 21 42.402 2.300 0.815 0.926 0.950 0.850 CA 1.677 21 residues pruned to eliminate duplicates Z: 61 34.543 2.088 0.971 0.368 0.833 0.583 CB 1.499 61 residues pruned to eliminate duplicates Z: 108 50.993 2.196 1.004 0.425 0.813 0.617 CB 1.490 108 residues pruned to eliminate duplicates Z: 21 50.918 2.321 1.157 0.884 0.950 0.700 CB 1.730 21 residues pruned to eliminate duplicates Z: 176 86.641 2.241 1.061 0.522 0.920 0.594 CB 1.508 176 residues pruned to eliminate duplicates Z: 87 41.660 2.201 0.909 0.429 0.837 0.570 CB 1.375 87 residues pruned to eliminate duplicates Z: 17 11.133 1.996 0.777 0.289 0.875 0.688 CB 1.137 17 residues pruned to eliminate duplicates Z: 13 19.806 2.266 0.928 0.421 0.833 0.583 CB 1.705 13 residues pruned to eliminate duplicates Z: 26 19.245 2.104 1.037 0.403 0.760 0.440 CB 1.309 26 residues pruned to eliminate duplicates Z: 83 52.458 2.213 1.124 0.443 0.878 0.561 CB 1.489 83 residues pruned to eliminate duplicates Z: 142 61.207 2.169 1.070 0.432 0.865 0.603 CB 1.423 139 residues pruned to eliminate duplicates Z: 19 18.274 2.174 0.639 0.442 0.889 0.500 CB 1.444 19 residues pruned to eliminate duplicates Z: 38 36.544 2.248 1.123 0.428 0.919 0.541 CB 1.476 38 residues pruned to eliminate duplicates Z: 35 28.782 2.124 0.813 0.395 0.912 0.588 CB 1.571 35 residues pruned to eliminate duplicates Z: 21 19.008 2.147 0.789 0.444 0.900 0.550 CB 1.302 21 residues pruned to eliminate duplicates Z: 46 31.830 2.099 0.928 0.462 0.822 0.600 CB 1.483 46 residues pruned to eliminate duplicates Z: 19 16.728 2.048 0.828 0.291 0.944 0.667 CB 1.410 20 residues pruned to eliminate duplicates Z: 79 72.234 2.286 1.178 0.651 0.949 0.577 CB 1.504 79 residues pruned to eliminate duplicates Z: 28 31.800 2.103 1.145 0.438 0.852 0.519 CB 1.697 28 residues pruned to eliminate duplicates Z: 148 81.081 2.246 1.114 0.526 0.912 0.537 CB 1.506 148 residues pruned to eliminate duplicates Z: 38 36.237 2.206 1.062 0.459 0.919 0.595 CB 1.486 38 residues pruned to eliminate duplicates Z: 21 48.594 2.330 1.201 0.899 0.950 0.750 CB 1.595 21 residues pruned to eliminate duplicates Z: 80 71.091 2.244 1.163 0.655 0.962 0.570 CB 1.482 80 residues pruned to eliminate duplicates Z: 42 31.035 2.140 0.878 0.495 0.878 0.659 CB 1.381 42 residues pruned to eliminate duplicates Z: 21 49.736 2.316 1.214 0.896 1.000 0.600 CB 1.554 21 residues pruned to eliminate duplicates Z: 134 74.378 2.248 1.058 0.544 0.910 0.556 CB 1.467 134 residues pruned to eliminate duplicates Z: 55 65.193 2.290 1.095 0.743 0.981 0.704 CB 1.516 55 residues pruned to eliminate duplicates Z: 6 8.998 1.693 0.327 0.860 1.000 0.800 CB 1.317 6 residues pruned to eliminate duplicates Z: 99 61.624 2.172 1.115 0.575 0.898 0.551 CB 1.404 87 residues pruned to eliminate duplicates Z: 26 36.906 2.233 1.173 0.498 0.920 0.560 CB 1.656 26 residues pruned to eliminate duplicates Z: 38 29.294 2.189 0.955 0.384 0.865 0.459 CB 1.472 38 residues pruned to eliminate duplicates Z: 76 41.055 2.136 1.007 0.414 0.867 0.573 CB 1.396 76 residues pruned to eliminate duplicates Z: 78 78.230 2.284 1.200 0.664 0.987 0.662 CB 1.545 89 residues pruned to eliminate duplicates Z: 15 16.435 2.071 0.512 0.610 0.857 0.643 CB 1.474 15 residues pruned to eliminate duplicates Z: 112 77.781 2.257 1.146 0.577 0.946 0.541 CB 1.496 112 residues pruned to eliminate duplicates Z: 38 23.885 2.061 0.762 0.416 0.865 0.595 CB 1.364 38 residues pruned to eliminate duplicates Z: 41 31.552 2.196 1.063 0.459 0.850 0.650 CB 1.351 41 residues pruned to eliminate duplicates Z: 6 11.255 1.856 0.942 0.826 0.800 0.800 CB 1.316 6 residues pruned to eliminate duplicates Z: 26 34.653 2.109 1.058 0.734 0.840 0.560 CB 1.540 26 residues pruned to eliminate duplicates Z: 20 32.475 2.196 1.267 0.535 0.947 0.684 CB 1.526 20 residues pruned to eliminate duplicates Z: 53 36.442 2.185 0.981 0.475 0.846 0.615 CB 1.415 53 residues pruned to eliminate duplicates Z: 32 37.514 2.198 1.295 0.455 0.903 0.645 CB 1.549 32 residues pruned to eliminate duplicates Z: 6 4.831 1.922 -0.363 0.812 1.000 1.000 CB 1.343 Z: 8 10.793 1.842 0.962 0.696 1.000 0.857 CB 0.944 Z: 32 28.252 2.106 0.931 0.421 0.903 0.677 CB 1.500 32 residues pruned to eliminate duplicates Z: 38 34.940 2.184 1.072 0.455 0.892 0.622 CB 1.490 38 residues pruned to eliminate duplicates Z: 18 17.389 2.127 0.573 0.489 0.824 0.706 CB 1.547 18 residues pruned to eliminate duplicates Z: 28 12.970 1.861 0.632 0.269 0.889 0.630 CB 1.202 28 residues pruned to eliminate duplicates Z: 12 14.761 1.769 1.180 0.507 1.000 0.455 N 1.146 Z: 18 23.035 2.242 0.952 0.465 0.824 0.647 CB 1.606 18 residues pruned to eliminate duplicates Z: 9 3.048 1.468 0.450 0.272 0.625 0.500 CB 1.050 Z: 7 9.654 1.733 0.642 0.670 0.833 0.500 CB 1.420 7 residues pruned to eliminate duplicates Z: 6 4.904 1.438 0.541 0.619 0.800 0.600 CA 1.105 6 residues pruned to eliminate duplicates Z: 108 57.438 2.165 1.132 0.414 0.897 0.533 CB 1.467 108 residues pruned to eliminate duplicates Z: 21 36.502 2.175 0.843 0.899 0.900 0.800 CB 1.617 21 residues pruned to eliminate duplicates Z: 38 22.513 1.948 0.890 0.320 0.838 0.541 CB 1.463 38 residues pruned to eliminate duplicates Z: 6 2.585 1.546 0.319 0.655 1.000 0.800 CA 0.491 6 residues pruned to eliminate duplicates Z: 18 43.763 2.429 0.848 0.926 1.000 0.941 CB 1.658 18 residues pruned to eliminate duplicates Z: 44 44.287 2.223 1.208 0.472 0.907 0.744 CB 1.560 44 residues pruned to eliminate duplicates Z: 7 14.898 2.138 0.587 0.573 1.000 0.500 CB 1.671 7 residues pruned to eliminate duplicates Z: 55 61.156 2.267 1.058 0.724 0.981 0.611 CB 1.486 55 residues pruned to eliminate duplicates Z: 34 16.641 1.956 0.837 0.369 0.727 0.576 CB 1.276 34 residues pruned to eliminate duplicates Z: 79 78.352 2.300 1.135 0.668 0.987 0.564 CB 1.568 79 residues pruned to eliminate duplicates Z: 27 30.156 2.068 1.029 0.412 0.923 0.692 CA 1.675 27 residues pruned to eliminate duplicates Z: 52 42.757 2.220 1.196 0.486 0.882 0.608 CB 1.411 52 residues pruned to eliminate duplicates Z: 51 61.548 2.288 1.117 0.741 0.940 0.600 CB 1.540 51 residues pruned to eliminate duplicates Z: 20 24.786 2.082 0.826 0.840 0.842 0.684 CA 1.326 20 residues pruned to eliminate duplicates Z: 6 16.354 2.045 1.211 0.670 1.000 0.800 CB 1.383 6 residues pruned to eliminate duplicates Z: 21 56.322 2.284 1.388 0.926 1.000 0.600 CB 1.619 21 residues pruned to eliminate duplicates Z: 22 23.418 2.141 0.953 0.496 0.857 0.619 CB 1.431 22 residues pruned to eliminate duplicates Z: 6 7.308 1.717 0.684 0.673 1.000 0.800 CB 0.964 6 residues pruned to eliminate duplicates Z: 33 28.752 2.226 1.047 0.473 0.781 0.562 CB 1.467 33 residues pruned to eliminate duplicates Z: 21 49.816 2.260 1.132 0.875 1.000 0.700 CB 1.681 21 residues pruned to eliminate duplicates Z: 12 15.742 2.158 0.522 0.810 0.909 0.727 CB 1.214 12 residues pruned to eliminate duplicates Z: 7 6.653 2.017 0.318 0.501 0.833 0.500 CB 1.225 Z: 56 39.056 2.220 0.936 0.461 0.891 0.564 CB 1.432 56 residues pruned to eliminate duplicates Z: 8 6.412 1.653 0.626 0.472 0.857 0.429 CB 1.082 8 residues pruned to eliminate duplicates Z: 34 25.977 2.146 1.000 0.417 0.848 0.606 CB 1.355 34 residues pruned to eliminate duplicates Z: 53 47.634 2.191 0.921 0.696 0.904 0.635 CB 1.452 53 residues pruned to eliminate duplicates Z: 40 32.384 2.107 0.934 0.475 0.846 0.641 CB 1.541 40 residues pruned to eliminate duplicates Z: 6 3.509 1.643 0.314 0.298 0.800 0.400 CB 1.138 Z: 8 2.567 1.581 0.380 0.202 0.571 0.286 CB 1.109 Z: 15 13.826 2.060 0.577 0.574 0.857 0.643 CB 1.235 15 residues pruned to eliminate duplicates Z: 24 20.878 2.020 0.956 0.450 0.783 0.609 CB 1.482 24 residues pruned to eliminate duplicates Z: 36 28.059 2.072 0.877 0.469 0.886 0.686 CB 1.421 36 residues pruned to eliminate duplicates Z: 10 18.013 2.032 0.660 0.793 1.000 0.889 CB 1.376 Z: 13 17.602 2.184 0.995 0.420 0.750 0.333 CB 1.690 13 residues pruned to eliminate duplicates Z: 18 24.627 2.230 0.890 0.498 0.882 0.647 CB 1.610 18 residues pruned to eliminate duplicates Z: 83 49.740 2.179 1.042 0.464 0.854 0.659 CB 1.501 83 residues pruned to eliminate duplicates Z: 16 14.123 1.945 0.741 0.401 0.933 0.600 CB 1.281 16 residues pruned to eliminate duplicates Z: 17 12.785 1.714 0.595 0.465 0.938 0.500 CB 1.292 17 residues pruned to eliminate duplicates Z: 53 64.825 2.324 1.165 0.757 0.942 0.577 CB 1.509 54 residues pruned to eliminate duplicates Z: 33 48.941 2.193 1.214 0.723 0.938 0.688 CB 1.555 31 residues pruned to eliminate duplicates Z: 8 3.183 1.504 0.041 0.422 0.857 0.571 CB 0.972 Z: 38 21.080 2.033 0.895 0.304 0.838 0.514 CB 1.335 39 residues pruned to eliminate duplicates Z: 18 45.751 2.332 1.170 0.923 1.000 0.824 CB 1.540 18 residues pruned to eliminate duplicates Z: 6 5.394 1.557 0.428 0.658 1.000 0.400 CA 0.937 Z: 39 28.895 2.147 0.958 0.417 0.895 0.500 CB 1.359 40 residues pruned to eliminate duplicates Z: 18 18.570 2.102 0.864 0.398 0.882 0.706 CB 1.451 18 residues pruned to eliminate duplicates Z: 9 4.155 1.786 0.260 0.428 0.625 0.500 CB 1.126 9 residues pruned to eliminate duplicates Z: 26 16.864 1.811 0.684 0.469 0.840 0.480 CB 1.359 26 residues pruned to eliminate duplicates Z: 9 5.713 1.684 0.304 0.525 0.750 0.375 CB 1.197 Z: 34 26.888 2.142 1.020 0.434 0.788 0.606 CB 1.469 34 residues pruned to eliminate duplicates Z: 9 19.826 1.981 1.476 0.754 1.000 0.875 CB 1.140 10 residues pruned to eliminate duplicates Z: 8 6.124 1.634 0.628 0.286 1.000 0.571 CB 1.107 Z: 29 40.646 2.200 1.107 0.733 0.929 0.607 CB 1.448 30 residues pruned to eliminate duplicates Z: 134 70.865 2.215 1.051 0.558 0.902 0.534 CB 1.416 134 residues pruned to eliminate duplicates Z: 52 53.743 2.227 1.043 0.730 0.961 0.529 CB 1.400 52 residues pruned to eliminate duplicates Z: 44 63.650 2.370 1.209 0.783 0.930 0.651 CB 1.553 44 residues pruned to eliminate duplicates 193 residues left after pruning, divided into chains as follows: A: 193 CC for partial structure against native data = 44.19 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.693, Connect. = 0.774 for dens.mod. cycle 1 = 0.300, Contrast = 0.813, Connect. = 0.805 for dens.mod. cycle 2 = 0.300, Contrast = 0.982, Connect. = 0.826 for dens.mod. cycle 3 = 0.300, Contrast = 1.016, Connect. = 0.828 for dens.mod. cycle 4 = 0.300, Contrast = 1.043, Connect. = 0.830 for dens.mod. cycle 5 = 0.300, Contrast = 1.051, Connect. = 0.831 for dens.mod. cycle 6 = 0.300, Contrast = 1.060, Connect. = 0.832 for dens.mod. cycle 7 = 0.300, Contrast = 1.063, Connect. = 0.833 for dens.mod. cycle 8 = 0.300, Contrast = 1.064, Connect. = 0.833 for dens.mod. cycle 9 = 0.300, Contrast = 1.063, Connect. = 0.834 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1141 peaks > 0.5 sigma used to seed fragment search Space for about 387 unique residues taking solvent into account 250 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 38.361 2.389 0.644 0.922 1.000 0.947 CB 1.575 B: 20 36.310 2.376 0.624 0.903 1.000 0.842 CB 1.538 20 residues pruned to eliminate duplicates C: 21 60.981 2.374 1.476 0.916 1.000 0.600 CB 1.638 D: 20 36.591 2.376 0.630 0.922 1.000 0.947 CB 1.525 20 residues pruned to eliminate duplicates E: 20 43.995 2.397 0.912 0.914 1.000 0.895 CB 1.557 20 residues pruned to eliminate duplicates F: 21 54.380 2.389 1.372 0.919 0.900 0.750 CB 1.680 21 residues pruned to eliminate duplicates G: 20 39.349 2.375 0.855 0.874 1.000 0.632 CB 1.491 20 residues pruned to eliminate duplicates H: 21 56.410 2.387 1.250 0.925 0.950 0.900 CB 1.735 21 residues pruned to eliminate duplicates I: 21 57.042 2.380 1.254 0.914 1.000 0.650 CB 1.681 21 residues pruned to eliminate duplicates J: 19 45.174 2.479 0.939 0.917 1.000 0.667 CB 1.563 19 residues pruned to eliminate duplicates K: 21 59.210 2.375 1.343 0.913 0.950 0.500 CB 1.772 21 residues pruned to eliminate duplicates L: 20 61.924 2.459 1.242 0.916 1.000 0.842 CA 1.821 20 residues pruned to eliminate duplicates M: 57 47.721 2.280 1.129 0.474 0.893 0.589 CB 1.510 N: 21 48.152 2.364 1.071 0.911 0.950 0.650 CB 1.641 21 residues pruned to eliminate duplicates O: 21 56.512 2.403 1.188 0.885 1.000 0.650 CB 1.735 21 residues pruned to eliminate duplicates P: 21 40.420 2.318 0.846 0.907 1.000 0.800 CB 1.502 21 residues pruned to eliminate duplicates Q: 49 32.968 2.179 1.058 0.371 0.833 0.500 CB 1.463 R: 18 61.346 2.540 1.351 0.927 0.941 0.647 CB 1.855 18 residues pruned to eliminate duplicates S: 19 58.612 2.458 1.275 0.931 1.000 0.778 CB 1.727 19 residues pruned to eliminate duplicates T: 82 47.005 2.226 0.854 0.431 0.889 0.568 CB 1.529 57 residues pruned to eliminate duplicates U: 79 77.239 2.369 1.062 0.656 0.949 0.551 CB 1.632 65 residues pruned to eliminate duplicates V: 23 37.571 2.381 1.035 0.530 0.909 0.727 CB 1.766 23 residues pruned to eliminate duplicates W: 34 37.999 2.257 0.985 0.468 0.909 0.576 CB 1.679 34 residues pruned to eliminate duplicates X: 21 47.520 2.323 0.982 0.914 1.000 0.850 CA 1.631 21 residues pruned to eliminate duplicates Y: 22 17.783 2.187 0.619 0.360 0.857 0.571 CB 1.488 22 residues pruned to eliminate duplicates Z: 50 31.622 2.174 0.997 0.379 0.816 0.571 CB 1.451 50 residues pruned to eliminate duplicates Z: 20 42.392 2.391 0.898 0.924 1.000 0.842 CB 1.505 20 residues pruned to eliminate duplicates Z: 28 31.031 2.139 0.964 0.410 0.889 0.519 CB 1.758 28 residues pruned to eliminate duplicates Z: 13 18.997 2.252 0.988 0.544 0.833 0.667 CB 1.408 13 residues pruned to eliminate duplicates Z: 79 70.153 2.357 0.992 0.643 0.936 0.590 CB 1.582 79 residues pruned to eliminate duplicates Z: 24 28.400 2.202 0.967 0.426 0.826 0.565 CB 1.787 24 residues pruned to eliminate duplicates Z: 47 34.556 2.250 0.955 0.423 0.870 0.630 CB 1.444 47 residues pruned to eliminate duplicates Z: 21 55.006 2.371 1.121 0.908 1.000 0.750 CB 1.737 21 residues pruned to eliminate duplicates Z: 15 16.611 2.276 0.902 0.246 0.929 0.643 CB 1.480 16 residues pruned to eliminate duplicates Z: 41 31.951 2.196 1.021 0.444 0.900 0.525 CB 1.340 41 residues pruned to eliminate duplicates Z: 19 23.148 2.284 0.961 0.470 0.889 0.611 CB 1.413 19 residues pruned to eliminate duplicates Z: 26 35.033 2.295 1.023 0.474 0.920 0.640 CB 1.684 26 residues pruned to eliminate duplicates Z: 118 83.074 2.334 1.102 0.576 0.932 0.615 CB 1.562 142 residues pruned to eliminate duplicates Z: 21 53.092 2.387 0.989 0.928 1.000 0.850 CB 1.751 21 residues pruned to eliminate duplicates Z: 61 58.239 2.263 0.928 0.696 0.950 0.533 CB 1.517 61 residues pruned to eliminate duplicates Z: 21 42.306 2.334 0.966 0.913 1.000 0.700 CB 1.459 21 residues pruned to eliminate duplicates Z: 52 28.148 2.163 0.692 0.399 0.824 0.549 CB 1.454 52 residues pruned to eliminate duplicates Z: 81 73.254 2.337 1.024 0.629 0.963 0.525 CB 1.594 81 residues pruned to eliminate duplicates Z: 26 34.186 2.266 1.024 0.480 0.880 0.680 CB 1.729 26 residues pruned to eliminate duplicates Z: 22 17.187 2.155 0.597 0.322 0.905 0.667 CB 1.467 Z: 12 26.254 2.391 1.025 0.890 1.000 0.455 CB 1.176 12 residues pruned to eliminate duplicates Z: 19 23.483 2.215 0.764 0.542 0.889 0.556 CB 1.529 19 residues pruned to eliminate duplicates Z: 53 43.180 2.261 1.206 0.405 0.904 0.596 CB 1.467 53 residues pruned to eliminate duplicates Z: 20 45.868 2.342 1.115 0.938 1.000 0.842 CB 1.477 20 residues pruned to eliminate duplicates Z: 58 37.589 2.266 0.990 0.449 0.842 0.596 CB 1.382 58 residues pruned to eliminate duplicates Z: 32 31.785 2.251 0.983 0.403 0.903 0.548 CB 1.567 32 residues pruned to eliminate duplicates Z: 21 55.587 2.387 1.137 0.898 1.000 0.800 CA 1.743 21 residues pruned to eliminate duplicates Z: 20 39.706 2.379 1.157 0.897 1.000 0.474 CB 1.271 20 residues pruned to eliminate duplicates Z: 56 43.078 2.264 1.044 0.464 0.891 0.564 CB 1.461 56 residues pruned to eliminate duplicates Z: 21 49.723 2.361 1.222 0.920 0.900 0.650 CB 1.658 21 residues pruned to eliminate duplicates Z: 18 27.660 2.319 0.737 0.617 0.941 0.588 CB 1.584 18 residues pruned to eliminate duplicates Z: 20 39.434 2.333 0.903 0.924 1.000 0.684 CB 1.431 20 residues pruned to eliminate duplicates Z: 6 12.224 1.934 1.256 0.768 0.800 0.600 CB 1.235 6 residues pruned to eliminate duplicates Z: 32 26.177 2.245 0.866 0.427 0.903 0.581 CB 1.341 22 residues pruned to eliminate duplicates Z: 26 36.294 2.301 1.154 0.473 0.880 0.720 CB 1.710 26 residues pruned to eliminate duplicates Z: 21 48.473 2.332 1.024 0.894 0.950 0.700 CB 1.735 21 residues pruned to eliminate duplicates Z: 47 31.445 2.193 0.950 0.429 0.891 0.543 CB 1.310 47 residues pruned to eliminate duplicates Z: 88 45.618 2.222 0.982 0.403 0.839 0.494 CB 1.466 88 residues pruned to eliminate duplicates Z: 21 34.274 2.321 0.588 0.904 1.000 0.900 CB 1.481 21 residues pruned to eliminate duplicates Z: 15 13.538 2.130 0.701 0.367 0.857 0.643 CB 1.343 15 residues pruned to eliminate duplicates Z: 21 47.964 2.355 1.009 0.888 0.950 0.550 CB 1.719 21 residues pruned to eliminate duplicates Z: 39 29.792 2.208 0.841 0.459 0.895 0.658 CB 1.386 39 residues pruned to eliminate duplicates Z: 21 56.368 2.360 1.239 0.921 0.950 0.700 CB 1.767 21 residues pruned to eliminate duplicates Z: 58 41.391 2.242 0.966 0.467 0.877 0.544 CB 1.467 58 residues pruned to eliminate duplicates Z: 6 10.565 2.045 0.622 0.558 1.000 0.600 CB 1.347 6 residues pruned to eliminate duplicates Z: 80 55.821 2.317 0.995 0.470 0.899 0.557 CB 1.559 80 residues pruned to eliminate duplicates Z: 54 39.739 2.243 1.050 0.476 0.849 0.604 CB 1.433 54 residues pruned to eliminate duplicates Z: 26 25.043 2.193 0.942 0.401 0.840 0.520 CB 1.554 26 residues pruned to eliminate duplicates Z: 82 49.092 2.281 0.868 0.460 0.889 0.580 CB 1.500 82 residues pruned to eliminate duplicates Z: 13 7.687 1.725 1.142 0.299 0.750 0.333 CB 1.002 9 residues pruned to eliminate duplicates Z: 57 36.906 2.194 0.905 0.392 0.875 0.607 CB 1.512 62 residues pruned to eliminate duplicates Z: 53 40.401 2.277 1.087 0.471 0.865 0.654 CB 1.403 53 residues pruned to eliminate duplicates Z: 26 31.250 2.258 0.987 0.429 0.920 0.640 CB 1.629 26 residues pruned to eliminate duplicates Z: 11 6.300 1.794 0.831 0.293 0.700 0.400 CB 1.093 11 residues pruned to eliminate duplicates Z: 15 14.514 1.947 1.314 0.561 0.857 0.643 CB 0.947 Z: 7 12.463 1.860 0.855 0.697 0.833 0.667 CB 1.479 Z: 8 7.016 1.978 0.080 0.666 0.857 0.857 CB 1.242 8 residues pruned to eliminate duplicates Z: 32 26.106 2.185 0.719 0.349 0.903 0.581 CB 1.629 32 residues pruned to eliminate duplicates Z: 35 27.828 2.252 0.817 0.344 0.882 0.559 CB 1.565 35 residues pruned to eliminate duplicates Z: 21 20.433 2.197 0.757 0.312 0.950 0.600 CB 1.535 21 residues pruned to eliminate duplicates Z: 29 23.062 2.118 0.644 0.352 0.857 0.464 CB 1.713 29 residues pruned to eliminate duplicates Z: 36 25.821 2.173 0.922 0.330 0.857 0.429 CB 1.469 36 residues pruned to eliminate duplicates Z: 63 55.803 2.279 1.018 0.636 0.919 0.548 CB 1.476 63 residues pruned to eliminate duplicates Z: 6 10.341 1.986 0.397 0.826 1.000 0.800 CA 1.257 6 residues pruned to eliminate duplicates Z: 45 36.403 2.274 1.001 0.453 0.864 0.523 CB 1.467 45 residues pruned to eliminate duplicates Z: 9 5.922 1.816 0.752 0.557 0.875 0.750 CB 0.712 8 residues pruned to eliminate duplicates Z: 8 7.297 1.418 0.607 0.822 1.000 1.000 N 0.915 Z: 78 64.342 2.272 0.963 0.641 0.935 0.571 CB 1.541 78 residues pruned to eliminate duplicates Z: 20 57.381 2.366 1.255 0.909 1.000 0.632 CB 1.751 20 residues pruned to eliminate duplicates Z: 9 9.868 1.853 0.432 0.508 0.875 0.500 CB 1.490 9 residues pruned to eliminate duplicates Z: 9 5.087 1.818 0.633 0.378 0.750 0.625 CB 0.920 9 residues pruned to eliminate duplicates Z: 9 9.919 1.846 0.567 0.465 0.875 0.625 CB 1.435 9 residues pruned to eliminate duplicates Z: 9 12.679 1.988 0.671 0.493 1.000 0.500 CB 1.359 9 residues pruned to eliminate duplicates Z: 8 10.104 1.926 0.938 0.627 0.857 0.857 CB 1.059 9 residues pruned to eliminate duplicates Z: 7 11.308 1.773 0.821 0.615 1.000 0.500 CA 1.282 7 residues pruned to eliminate duplicates Z: 40 30.149 2.250 0.578 0.455 0.872 0.538 CB 1.633 40 residues pruned to eliminate duplicates Z: 19 38.875 2.346 1.215 0.547 0.944 0.667 CA 1.783 19 residues pruned to eliminate duplicates Z: 7 3.340 1.867 -0.200 0.522 0.833 0.500 CB 1.072 Z: 6 12.974 1.795 0.764 0.794 1.000 0.400 CA 1.416 6 residues pruned to eliminate duplicates Z: 8 9.751 2.114 1.099 0.686 0.857 0.714 CB 0.817 8 residues pruned to eliminate duplicates Z: 9 9.033 1.954 1.106 0.599 0.750 0.625 CB 0.942 Z: 6 4.942 1.576 0.307 0.663 0.800 0.600 O 1.154 14 residues pruned to eliminate duplicates Z: 56 57.883 2.331 0.978 0.683 0.909 0.636 CB 1.574 56 residues pruned to eliminate duplicates Z: 10 9.007 1.965 0.316 0.585 0.889 0.667 CB 1.204 Z: 25 25.051 2.141 0.741 0.582 0.917 0.625 CB 1.383 25 residues pruned to eliminate duplicates Z: 21 48.830 2.335 1.051 0.895 1.000 0.750 CB 1.635 21 residues pruned to eliminate duplicates Z: 30 31.001 2.289 0.852 0.431 0.897 0.621 CB 1.627 30 residues pruned to eliminate duplicates Z: 52 40.375 2.302 0.997 0.474 0.863 0.608 CB 1.464 52 residues pruned to eliminate duplicates Z: 13 12.011 1.887 0.833 0.480 0.917 0.417 CB 1.115 9 residues pruned to eliminate duplicates Z: 53 46.866 2.285 0.974 0.566 0.865 0.538 CB 1.561 51 residues pruned to eliminate duplicates Z: 14 14.214 2.159 0.710 0.416 0.846 0.538 CB 1.378 14 residues pruned to eliminate duplicates Z: 7 10.505 1.816 0.707 0.672 0.833 0.833 CB 1.416 7 residues pruned to eliminate duplicates Z: 11 6.636 1.891 0.414 0.333 0.900 0.400 CB 1.046 11 residues pruned to eliminate duplicates Z: 7 7.337 1.904 0.723 0.648 1.000 0.667 CB 0.795 Z: 24 23.351 2.129 0.997 0.501 0.870 0.609 CB 1.316 24 residues pruned to eliminate duplicates Z: 16 8.074 1.790 0.887 0.346 0.733 0.467 CB 0.994 16 residues pruned to eliminate duplicates Z: 78 78.760 2.361 1.089 0.650 0.974 0.636 CB 1.624 78 residues pruned to eliminate duplicates Z: 19 39.864 2.390 1.087 0.937 0.944 0.500 CB 1.389 19 residues pruned to eliminate duplicates Z: 50 35.461 2.270 0.936 0.474 0.837 0.673 CB 1.415 50 residues pruned to eliminate duplicates Z: 21 52.290 2.371 1.342 0.914 0.850 0.800 CA 1.752 21 residues pruned to eliminate duplicates Z: 57 30.552 2.052 0.867 0.464 0.821 0.554 CB 1.345 57 residues pruned to eliminate duplicates Z: 7 4.596 1.877 0.378 0.299 1.000 0.667 CB 0.908 Z: 79 77.728 2.369 1.098 0.644 0.962 0.526 CB 1.609 79 residues pruned to eliminate duplicates Z: 6 9.639 1.850 0.542 0.782 0.800 0.600 CA 1.473 6 residues pruned to eliminate duplicates Z: 13 18.751 2.370 0.963 0.382 0.833 0.500 CB 1.583 13 residues pruned to eliminate duplicates Z: 27 20.342 2.070 0.807 0.350 0.885 0.462 CB 1.419 27 residues pruned to eliminate duplicates Z: 6 4.669 1.599 0.479 0.299 0.800 0.400 O 1.382 Z: 8 5.643 1.568 0.593 0.509 0.857 0.571 CB 0.988 Z: 29 15.267 2.056 0.693 0.320 0.786 0.464 CB 1.286 29 residues pruned to eliminate duplicates Z: 44 67.855 2.440 1.160 0.760 0.953 0.651 CB 1.634 44 residues pruned to eliminate duplicates Z: 7 3.151 1.669 -0.116 0.560 0.833 0.667 CB 0.987 4 residues pruned to eliminate duplicates Z: 21 38.288 2.215 0.938 0.808 0.900 0.550 CB 1.694 21 residues pruned to eliminate duplicates Z: 7 12.532 1.936 0.791 0.838 1.000 1.000 CB 1.103 Z: 24 16.877 1.923 0.594 0.457 0.913 0.478 CB 1.314 24 residues pruned to eliminate duplicates Z: 86 45.265 2.218 0.969 0.388 0.906 0.541 CB 1.398 86 residues pruned to eliminate duplicates Z: 21 60.873 2.374 1.256 0.926 1.000 0.650 CB 1.783 21 residues pruned to eliminate duplicates Z: 39 35.971 2.213 0.862 0.446 0.921 0.579 CB 1.626 39 residues pruned to eliminate duplicates Z: 56 44.021 2.278 1.017 0.489 0.891 0.564 CB 1.466 56 residues pruned to eliminate duplicates Z: 25 14.164 2.020 0.594 0.298 0.792 0.458 CB 1.422 25 residues pruned to eliminate duplicates Z: 20 42.101 2.400 0.796 0.896 1.000 0.842 CB 1.605 20 residues pruned to eliminate duplicates Z: 6 2.167 1.259 0.858 0.285 0.800 0.600 C 0.660 Z: 20 18.195 1.997 1.108 0.292 0.842 0.526 CB 1.487 21 residues pruned to eliminate duplicates Z: 82 37.050 2.127 0.815 0.358 0.840 0.457 CB 1.480 92 residues pruned to eliminate duplicates Z: 59 61.990 2.304 0.964 0.714 0.948 0.552 CB 1.563 59 residues pruned to eliminate duplicates Z: 6 6.095 1.628 0.266 0.730 0.800 0.400 CB 1.344 6 residues pruned to eliminate duplicates Z: 38 33.725 2.164 0.843 0.458 0.919 0.459 CB 1.579 38 residues pruned to eliminate duplicates Z: 6 4.535 1.648 -0.138 0.684 1.000 0.800 CB 1.205 6 residues pruned to eliminate duplicates Z: 54 70.108 2.364 1.106 0.759 0.981 0.604 CB 1.566 54 residues pruned to eliminate duplicates Z: 59 63.690 2.291 0.978 0.708 0.966 0.569 CB 1.582 59 residues pruned to eliminate duplicates Z: 59 38.837 2.166 0.767 0.507 0.931 0.534 CB 1.421 59 residues pruned to eliminate duplicates Z: 13 6.204 1.892 0.618 0.276 0.750 0.583 CB 1.005 13 residues pruned to eliminate duplicates Z: 13 32.502 2.412 0.880 0.903 0.917 0.750 CB 1.609 13 residues pruned to eliminate duplicates Z: 7 4.816 1.931 0.436 0.435 0.833 0.500 CB 0.911 7 residues pruned to eliminate duplicates 6 1.751 1.694 0.228 0.293 0.600 0.600 CA 0.792 ? Z: 8 4.498 1.266 0.817 0.367 0.857 0.571 C 0.994 Z: 10 5.019 1.504 0.332 0.479 0.778 0.556 CA 1.096 Z: 9 3.219 1.668 -0.055 0.359 0.875 0.625 CB 0.960 Z: 31 35.519 2.268 1.247 0.463 0.867 0.600 CB 1.525 31 residues pruned to eliminate duplicates Z: 39 42.269 2.261 0.780 0.628 1.000 0.632 CB 1.511 39 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 80 76.569 2.355 1.019 0.645 0.962 0.570 CB 1.645 80 residues pruned to eliminate duplicates Z: 58 64.833 2.314 0.973 0.703 1.000 0.649 CB 1.563 58 residues pruned to eliminate duplicates Z: 55 65.866 2.374 1.010 0.709 0.963 0.667 CB 1.614 55 residues pruned to eliminate duplicates Z: 45 66.589 2.417 1.009 0.782 0.977 0.682 CB 1.651 45 residues pruned to eliminate duplicates Z: 43 75.466 2.509 1.057 0.810 1.000 0.786 CB 1.723 44 residues pruned to eliminate duplicates Z: 21 56.522 2.392 1.387 0.924 0.950 0.750 CB 1.636 21 residues pruned to eliminate duplicates Z: 55 66.091 2.377 0.933 0.730 0.981 0.630 CB 1.622 55 residues pruned to eliminate duplicates Z: 66 59.434 2.243 0.980 0.645 0.923 0.569 CB 1.570 66 residues pruned to eliminate duplicates Z: 79 73.089 2.370 0.959 0.649 0.949 0.654 CB 1.634 79 residues pruned to eliminate duplicates Z: 55 65.642 2.360 0.942 0.730 0.981 0.630 CB 1.615 55 residues pruned to eliminate duplicates Z: 45 67.414 2.429 1.020 0.787 0.955 0.705 CB 1.686 45 residues pruned to eliminate duplicates Z: 59 59.605 2.307 0.856 0.728 0.966 0.621 CB 1.541 58 residues pruned to eliminate duplicates Z: 21 62.519 2.381 1.349 0.916 1.000 0.600 CB 1.765 21 residues pruned to eliminate duplicates Z: 79 75.342 2.366 1.061 0.637 0.949 0.590 CB 1.621 79 residues pruned to eliminate duplicates Z: 44 71.923 2.449 1.146 0.788 0.977 0.651 CB 1.659 44 residues pruned to eliminate duplicates Z: 80 59.081 2.318 0.910 0.582 0.911 0.481 CB 1.523 80 residues pruned to eliminate duplicates Z: 55 67.188 2.366 1.005 0.732 0.963 0.611 CB 1.625 55 residues pruned to eliminate duplicates Z: 44 65.608 2.417 1.057 0.783 0.953 0.744 CB 1.644 44 residues pruned to eliminate duplicates Z: 56 68.102 2.365 1.032 0.717 0.982 0.618 CB 1.599 56 residues pruned to eliminate duplicates Z: 56 66.518 2.359 0.985 0.717 0.982 0.582 CB 1.603 56 residues pruned to eliminate duplicates Z: 24 52.386 2.407 1.243 0.787 0.913 0.696 CA 1.721 24 residues pruned to eliminate duplicates Z: 78 77.391 2.372 1.051 0.665 0.961 0.610 CB 1.619 78 residues pruned to eliminate duplicates Z: 54 68.881 2.410 0.978 0.722 1.000 0.604 CB 1.624 55 residues pruned to eliminate duplicates Z: 20 36.591 2.408 0.757 0.873 1.000 0.737 CB 1.446 20 residues pruned to eliminate duplicates Z: 44 68.111 2.451 1.021 0.812 0.953 0.651 CB 1.677 44 residues pruned to eliminate duplicates Z: 58 64.885 2.313 1.001 0.714 0.947 0.614 CB 1.614 58 residues pruned to eliminate duplicates Z: 40 38.519 2.208 0.866 0.580 0.949 0.538 CB 1.461 40 residues pruned to eliminate duplicates Z: 80 74.075 2.369 0.962 0.638 0.975 0.570 CB 1.616 80 residues pruned to eliminate duplicates Z: 57 63.813 2.324 1.047 0.696 0.946 0.554 CB 1.584 57 residues pruned to eliminate duplicates Z: 55 67.441 2.367 1.077 0.710 0.963 0.519 CB 1.602 55 residues pruned to eliminate duplicates Z: 55 69.340 2.366 1.090 0.737 0.963 0.556 CB 1.602 55 residues pruned to eliminate duplicates Z: 56 68.881 2.351 1.009 0.748 0.982 0.545 CB 1.605 56 residues pruned to eliminate duplicates Z: 56 65.184 2.361 1.097 0.713 0.945 0.582 CB 1.548 56 residues pruned to eliminate duplicates Z: 37 41.641 2.312 0.884 0.639 0.944 0.528 CB 1.481 37 residues pruned to eliminate duplicates Z: 79 73.961 2.371 1.078 0.635 0.923 0.577 CB 1.623 79 residues pruned to eliminate duplicates Z: 56 65.448 2.348 1.114 0.691 0.964 0.491 CB 1.549 56 residues pruned to eliminate duplicates Z: 55 69.902 2.380 1.055 0.733 1.000 0.611 CB 1.578 55 residues pruned to eliminate duplicates Z: 78 74.515 2.355 1.007 0.640 0.974 0.532 CB 1.618 78 residues pruned to eliminate duplicates Z: 55 69.633 2.372 1.075 0.725 0.981 0.556 CB 1.602 55 residues pruned to eliminate duplicates Z: 57 54.467 2.301 0.943 0.693 0.911 0.571 CB 1.499 57 residues pruned to eliminate duplicates Z: 55 68.936 2.375 1.121 0.719 0.963 0.556 CB 1.587 55 residues pruned to eliminate duplicates Z: 63 48.086 2.207 0.926 0.594 0.871 0.468 CB 1.508 63 residues pruned to eliminate duplicates Z: 63 62.877 2.284 0.997 0.679 0.952 0.516 CB 1.560 63 residues pruned to eliminate duplicates Z: 55 70.020 2.376 1.063 0.728 0.981 0.574 CB 1.613 55 residues pruned to eliminate duplicates Z: 79 76.180 2.353 1.040 0.645 0.974 0.564 CB 1.611 79 residues pruned to eliminate duplicates Z: 57 65.580 2.318 1.045 0.705 0.982 0.554 CB 1.563 57 residues pruned to eliminate duplicates Z: 54 64.587 2.382 1.032 0.717 0.943 0.547 CB 1.597 54 residues pruned to eliminate duplicates Z: 55 70.598 2.379 1.055 0.749 0.981 0.611 CB 1.604 55 residues pruned to eliminate duplicates Z: 78 79.102 2.370 1.040 0.662 0.987 0.610 CB 1.625 78 residues pruned to eliminate duplicates Z: 63 67.505 2.306 1.025 0.693 0.984 0.532 CB 1.564 62 residues pruned to eliminate duplicates Z: 8 11.755 1.936 0.698 0.587 0.857 0.571 CA 1.450 8 residues pruned to eliminate duplicates Z: 59 61.323 2.313 1.021 0.699 0.948 0.552 CB 1.515 59 residues pruned to eliminate duplicates Z: 79 76.818 2.349 1.041 0.651 0.974 0.654 CB 1.617 79 residues pruned to eliminate duplicates Z: 79 74.065 2.368 1.012 0.658 0.949 0.603 CB 1.602 79 residues pruned to eliminate duplicates Z: 79 77.857 2.368 1.091 0.653 0.962 0.513 CB 1.605 79 residues pruned to eliminate duplicates Z: 6 4.818 1.611 0.532 0.466 1.000 0.600 CB 0.903 6 residues pruned to eliminate duplicates Z: 25 37.260 2.370 1.107 0.472 0.917 0.667 CB 1.710 25 residues pruned to eliminate duplicates Z: 25 35.406 2.323 1.034 0.452 0.917 0.583 CB 1.752 25 residues pruned to eliminate duplicates Z: 48 40.802 2.287 1.146 0.381 0.872 0.596 CB 1.577 48 residues pruned to eliminate duplicates Z: 27 37.704 2.314 1.084 0.482 0.962 0.615 CB 1.624 27 residues pruned to eliminate duplicates Z: 27 38.026 2.288 1.186 0.471 0.923 0.731 CB 1.664 27 residues pruned to eliminate duplicates Z: 44 41.211 2.378 1.039 0.428 0.860 0.651 CB 1.622 44 residues pruned to eliminate duplicates Z: 27 32.849 2.264 1.062 0.447 0.885 0.615 CB 1.648 27 residues pruned to eliminate duplicates Z: 24 39.463 2.424 1.072 0.506 0.870 0.783 CB 1.872 24 residues pruned to eliminate duplicates Z: 78 73.049 2.342 1.052 0.665 0.948 0.481 CB 1.568 78 residues pruned to eliminate duplicates Z: 79 79.370 2.367 1.071 0.651 0.974 0.603 CB 1.634 79 residues pruned to eliminate duplicates Z: 78 66.590 2.316 1.072 0.634 0.909 0.481 CB 1.534 78 residues pruned to eliminate duplicates Z: 80 72.077 2.368 1.013 0.641 0.937 0.582 CB 1.592 80 residues pruned to eliminate duplicates Z: 24 35.128 2.381 1.000 0.472 0.913 0.696 CB 1.732 24 residues pruned to eliminate duplicates Z: 26 33.679 2.306 1.094 0.453 0.880 0.680 CB 1.663 26 residues pruned to eliminate duplicates Z: 24 37.620 2.404 1.031 0.499 0.913 0.609 CB 1.761 24 residues pruned to eliminate duplicates Z: 79 74.961 2.379 1.013 0.651 0.936 0.590 CB 1.644 79 residues pruned to eliminate duplicates Z: 79 76.674 2.367 1.050 0.658 0.949 0.577 CB 1.629 79 residues pruned to eliminate duplicates Z: 58 54.385 2.337 1.033 0.569 0.930 0.667 CB 1.526 58 residues pruned to eliminate duplicates Z: 28 35.672 2.257 1.040 0.465 0.963 0.630 CB 1.606 28 residues pruned to eliminate duplicates Z: 78 66.738 2.304 1.127 0.586 0.922 0.519 CB 1.549 78 residues pruned to eliminate duplicates Z: 40 32.401 2.286 1.027 0.430 0.795 0.564 CB 1.515 40 residues pruned to eliminate duplicates Z: 59 42.506 2.276 0.920 0.501 0.862 0.638 CB 1.481 59 residues pruned to eliminate duplicates Z: 83 52.889 2.323 0.892 0.458 0.878 0.610 CB 1.579 83 residues pruned to eliminate duplicates Z: 133 81.091 2.321 0.989 0.567 0.917 0.553 CB 1.563 133 residues pruned to eliminate duplicates Z: 11 16.038 2.195 0.979 0.405 1.000 0.400 CB 1.291 11 residues pruned to eliminate duplicates Z: 20 24.504 2.352 1.134 0.370 0.842 0.421 CB 1.528 20 residues pruned to eliminate duplicates Z: 33 25.325 2.262 0.937 0.383 0.781 0.500 CB 1.480 33 residues pruned to eliminate duplicates Z: 82 46.832 2.262 0.948 0.414 0.852 0.568 CB 1.517 82 residues pruned to eliminate duplicates Z: 58 40.395 2.264 0.995 0.435 0.860 0.596 CB 1.473 58 residues pruned to eliminate duplicates Z: 58 38.290 2.261 0.918 0.432 0.877 0.544 CB 1.430 58 residues pruned to eliminate duplicates Z: 58 43.622 2.297 0.987 0.476 0.877 0.632 CB 1.479 58 residues pruned to eliminate duplicates Z: 38 34.679 2.332 1.028 0.417 0.865 0.595 CB 1.521 38 residues pruned to eliminate duplicates Z: 23 20.878 2.223 1.076 0.331 0.818 0.545 CB 1.419 23 residues pruned to eliminate duplicates Z: 81 49.284 2.285 0.920 0.440 0.875 0.637 CB 1.528 81 residues pruned to eliminate duplicates Z: 46 37.644 2.283 0.966 0.446 0.889 0.600 CB 1.487 46 residues pruned to eliminate duplicates Z: 57 42.984 2.283 0.956 0.460 0.893 0.571 CB 1.501 57 residues pruned to eliminate duplicates Z: 57 44.234 2.285 1.046 0.467 0.875 0.625 CB 1.494 57 residues pruned to eliminate duplicates Z: 82 44.412 2.241 0.913 0.408 0.864 0.593 CB 1.467 82 residues pruned to eliminate duplicates Z: 135 78.998 2.322 1.023 0.555 0.888 0.560 CB 1.551 135 residues pruned to eliminate duplicates Z: 54 37.898 2.269 1.039 0.435 0.868 0.547 CB 1.386 54 residues pruned to eliminate duplicates Z: 33 35.465 2.298 1.180 0.455 0.875 0.562 CB 1.497 33 residues pruned to eliminate duplicates Z: 53 39.540 2.295 1.084 0.438 0.885 0.596 CB 1.382 53 residues pruned to eliminate duplicates Z: 79 52.595 2.305 0.998 0.423 0.910 0.615 CB 1.539 79 residues pruned to eliminate duplicates Z: 32 39.068 2.334 1.294 0.438 0.935 0.645 CB 1.493 32 residues pruned to eliminate duplicates Z: 51 35.085 2.210 0.883 0.482 0.880 0.640 CB 1.379 51 residues pruned to eliminate duplicates Z: 54 37.845 2.268 0.965 0.447 0.887 0.585 CB 1.389 54 residues pruned to eliminate duplicates Z: 62 50.676 2.316 1.039 0.448 0.902 0.590 CB 1.607 62 residues pruned to eliminate duplicates Z: 56 42.645 2.298 1.017 0.461 0.873 0.564 CB 1.479 56 residues pruned to eliminate duplicates Z: 59 42.930 2.272 0.993 0.485 0.879 0.586 CB 1.437 59 residues pruned to eliminate duplicates Z: 41 32.706 2.245 1.016 0.430 0.875 0.525 CB 1.404 41 residues pruned to eliminate duplicates Z: 31 20.429 2.112 0.750 0.387 0.800 0.500 CB 1.423 31 residues pruned to eliminate duplicates Z: 117 80.866 2.356 1.015 0.571 0.940 0.621 CB 1.571 117 residues pruned to eliminate duplicates Z: 82 49.207 2.281 0.947 0.441 0.889 0.556 CB 1.472 82 residues pruned to eliminate duplicates Z: 58 39.320 2.257 1.001 0.455 0.860 0.596 CB 1.405 58 residues pruned to eliminate duplicates Z: 46 37.228 2.266 1.094 0.437 0.889 0.644 CB 1.404 46 residues pruned to eliminate duplicates Z: 53 38.305 2.270 1.009 0.473 0.865 0.615 CB 1.383 53 residues pruned to eliminate duplicates Z: 58 40.863 2.278 1.013 0.456 0.877 0.561 CB 1.406 58 residues pruned to eliminate duplicates Z: 8 5.926 1.998 0.927 0.340 0.571 0.429 CB 1.211 8 residues pruned to eliminate duplicates Z: 19 25.631 2.281 0.742 0.613 0.889 0.556 CB 1.537 19 residues pruned to eliminate duplicates Z: 18 21.160 2.196 0.625 0.528 0.882 0.471 CB 1.585 18 residues pruned to eliminate duplicates Z: 46 33.591 2.229 0.992 0.452 0.844 0.578 CB 1.404 46 residues pruned to eliminate duplicates Z: 8 11.169 2.063 0.620 0.664 0.857 0.571 CB 1.266 8 residues pruned to eliminate duplicates Z: 46 35.108 2.247 1.001 0.466 0.889 0.667 CB 1.355 46 residues pruned to eliminate duplicates Z: 19 23.426 2.182 0.747 0.592 0.889 0.611 CB 1.492 19 residues pruned to eliminate duplicates Z: 19 26.532 2.258 0.834 0.610 0.889 0.667 CB 1.531 19 residues pruned to eliminate duplicates Z: 58 42.372 2.242 1.146 0.496 0.842 0.649 CB 1.391 58 residues pruned to eliminate duplicates Z: 56 31.647 2.123 0.763 0.420 0.891 0.527 CB 1.390 56 residues pruned to eliminate duplicates Z: 19 22.756 2.236 0.714 0.595 0.833 0.611 CB 1.534 19 residues pruned to eliminate duplicates Z: 17 14.652 2.133 0.574 0.408 0.750 0.438 CA 1.602 17 residues pruned to eliminate duplicates Z: 84 56.949 2.282 1.016 0.482 0.904 0.663 CB 1.532 84 residues pruned to eliminate duplicates Z: 13 13.978 2.214 0.631 0.469 0.750 0.583 CB 1.537 13 residues pruned to eliminate duplicates Z: 63 37.020 2.209 1.036 0.424 0.839 0.468 CB 1.349 63 residues pruned to eliminate duplicates Z: 11 19.298 2.295 0.934 0.561 0.800 0.700 CB 1.621 11 residues pruned to eliminate duplicates Z: 35 30.830 2.257 0.792 0.365 0.912 0.441 CB 1.659 35 residues pruned to eliminate duplicates Z: 36 29.685 2.238 0.827 0.319 0.943 0.486 CB 1.588 36 residues pruned to eliminate duplicates Z: 37 30.182 2.177 0.955 0.342 0.861 0.611 CB 1.631 37 residues pruned to eliminate duplicates Z: 37 34.808 2.254 0.993 0.385 0.917 0.556 CB 1.592 37 residues pruned to eliminate duplicates Z: 34 31.745 2.183 0.896 0.403 0.939 0.545 CB 1.574 34 residues pruned to eliminate duplicates Z: 41 26.985 2.171 0.752 0.393 0.925 0.550 CB 1.357 41 residues pruned to eliminate duplicates Z: 84 47.075 2.245 0.971 0.419 0.892 0.578 CB 1.426 84 residues pruned to eliminate duplicates Z: 121 62.972 2.279 0.998 0.437 0.883 0.600 CB 1.524 121 residues pruned to eliminate duplicates Z: 27 27.823 2.146 0.988 0.388 0.885 0.615 CB 1.628 27 residues pruned to eliminate duplicates Z: 15 13.465 1.999 0.699 0.278 0.929 0.643 CB 1.466 15 residues pruned to eliminate duplicates Z: 50 27.505 2.092 0.812 0.364 0.837 0.449 CB 1.434 50 residues pruned to eliminate duplicates Z: 31 22.098 2.114 0.919 0.349 0.767 0.500 CB 1.527 31 residues pruned to eliminate duplicates Z: 33 23.198 2.176 0.823 0.384 0.781 0.469 CB 1.497 33 residues pruned to eliminate duplicates Z: 51 31.367 2.185 0.866 0.357 0.840 0.500 CB 1.512 51 residues pruned to eliminate duplicates Z: 35 29.730 2.226 0.901 0.358 0.853 0.559 CB 1.646 35 residues pruned to eliminate duplicates Z: 136 75.646 2.281 0.976 0.508 0.926 0.600 CB 1.547 136 residues pruned to eliminate duplicates Z: 90 49.745 2.250 1.008 0.361 0.843 0.517 CB 1.609 90 residues pruned to eliminate duplicates Z: 57 32.348 2.176 0.871 0.361 0.839 0.446 CB 1.470 57 residues pruned to eliminate duplicates Z: 76 54.081 2.262 1.051 0.418 0.933 0.613 CB 1.571 76 residues pruned to eliminate duplicates Z: 14 19.664 2.255 1.097 0.460 0.846 0.462 CB 1.420 14 residues pruned to eliminate duplicates Z: 127 82.431 2.304 1.053 0.542 0.944 0.603 CB 1.577 127 residues pruned to eliminate duplicates Z: 45 33.623 2.177 0.922 0.394 0.932 0.591 CB 1.454 45 residues pruned to eliminate duplicates Z: 43 39.279 2.246 1.104 0.453 0.857 0.643 CB 1.571 43 residues pruned to eliminate duplicates Z: 53 40.803 2.245 1.071 0.411 0.885 0.577 CB 1.510 53 residues pruned to eliminate duplicates Z: 99 52.821 2.229 1.033 0.379 0.867 0.592 CB 1.544 99 residues pruned to eliminate duplicates Z: 75 41.299 2.179 0.859 0.427 0.878 0.595 CB 1.455 75 residues pruned to eliminate duplicates Z: 37 37.185 2.246 1.120 0.416 0.833 0.639 CB 1.705 37 residues pruned to eliminate duplicates Z: 48 36.648 2.161 1.072 0.413 0.872 0.553 CB 1.499 48 residues pruned to eliminate duplicates Z: 18 28.646 2.291 1.154 0.520 0.941 0.647 CB 1.466 18 residues pruned to eliminate duplicates Z: 32 26.241 2.227 0.811 0.402 0.903 0.516 CB 1.435 32 residues pruned to eliminate duplicates Z: 37 29.381 2.163 0.974 0.393 0.917 0.500 CB 1.400 37 residues pruned to eliminate duplicates Z: 43 25.261 2.116 0.851 0.366 0.833 0.476 CB 1.379 43 residues pruned to eliminate duplicates Z: 41 23.362 2.190 0.755 0.363 0.850 0.450 CB 1.311 41 residues pruned to eliminate duplicates Z: 29 16.835 2.117 0.936 0.264 0.786 0.536 CB 1.294 29 residues pruned to eliminate duplicates Z: 40 26.165 2.202 0.784 0.357 0.897 0.487 CB 1.387 40 residues pruned to eliminate duplicates Z: 38 26.634 2.158 0.805 0.353 0.919 0.486 CB 1.434 38 residues pruned to eliminate duplicates Z: 37 28.715 2.190 0.957 0.373 0.917 0.528 CB 1.395 37 residues pruned to eliminate duplicates Z: 30 23.932 2.117 0.751 0.372 0.931 0.621 CB 1.477 30 residues pruned to eliminate duplicates Z: 26 18.664 2.161 0.949 0.386 0.800 0.480 CB 1.250 26 residues pruned to eliminate duplicates Z: 23 22.822 2.201 1.059 0.392 0.818 0.455 CB 1.472 23 residues pruned to eliminate duplicates Z: 33 24.009 2.151 0.827 0.426 0.781 0.469 CB 1.492 33 residues pruned to eliminate duplicates Z: 22 21.270 2.193 0.746 0.348 0.905 0.476 CB 1.580 22 residues pruned to eliminate duplicates Z: 35 28.305 2.200 0.965 0.385 0.912 0.471 CB 1.391 36 residues pruned to eliminate duplicates Z: 6 3.260 1.803 0.499 0.266 0.800 0.800 CB 0.880 6 residues pruned to eliminate duplicates Z: 48 31.653 2.196 0.986 0.369 0.851 0.574 CB 1.431 48 residues pruned to eliminate duplicates Z: 37 29.464 2.210 0.953 0.389 0.889 0.556 CB 1.440 37 residues pruned to eliminate duplicates Z: 16 20.643 2.206 1.048 0.400 0.933 0.533 CB 1.405 16 residues pruned to eliminate duplicates Z: 7 16.447 2.209 1.129 0.405 1.000 0.833 CA 1.577 7 residues pruned to eliminate duplicates Z: 17 15.925 2.205 0.898 0.265 0.812 0.438 CB 1.530 17 residues pruned to eliminate duplicates Z: 37 23.504 2.154 0.870 0.374 0.806 0.472 CB 1.382 37 residues pruned to eliminate duplicates Z: 19 14.321 2.072 0.814 0.253 0.778 0.556 CB 1.533 19 residues pruned to eliminate duplicates Z: 26 18.959 2.067 0.774 0.389 0.880 0.560 CB 1.322 26 residues pruned to eliminate duplicates 192 residues left after pruning, divided into chains as follows: A: 192 CC for partial structure against native data = 43.29 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.691, Connect. = 0.771 for dens.mod. cycle 1 = 0.300, Contrast = 0.809, Connect. = 0.802 for dens.mod. cycle 2 = 0.300, Contrast = 0.972, Connect. = 0.823 for dens.mod. cycle 3 = 0.300, Contrast = 1.004, Connect. = 0.826 for dens.mod. cycle 4 = 0.300, Contrast = 1.029, Connect. = 0.827 for dens.mod. cycle 5 = 0.300, Contrast = 1.039, Connect. = 0.830 for dens.mod. cycle 6 = 0.300, Contrast = 1.048, Connect. = 0.831 for dens.mod. cycle 7 = 0.300, Contrast = 1.051, Connect. = 0.832 for dens.mod. cycle 8 = 0.300, Contrast = 1.053, Connect. = 0.832 for dens.mod. cycle 9 = 0.300, Contrast = 1.053, Connect. = 0.833 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1169 peaks > 0.5 sigma used to seed fragment search Space for about 387 unique residues taking solvent into account 243 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 35.465 2.372 0.563 0.917 1.000 0.842 CB 1.549 B: 20 32.266 2.389 0.702 0.880 0.947 0.895 CB 1.392 19 residues pruned to eliminate duplicates C: 11 22.926 2.436 0.716 0.872 1.000 0.900 CB 1.264 12 residues pruned to eliminate duplicates D: 21 48.791 2.360 0.988 0.918 0.950 0.750 CA 1.726 E: 20 30.688 2.350 0.304 0.903 1.000 0.737 CB 1.637 20 residues pruned to eliminate duplicates F: 8 26.347 2.513 0.809 0.858 0.857 0.571 CB 1.882 8 residues pruned to eliminate duplicates G: 21 54.653 2.373 1.283 0.921 0.950 0.550 CB 1.672 21 residues pruned to eliminate duplicates H: 20 43.193 2.381 1.005 0.905 1.000 0.684 CB 1.477 20 residues pruned to eliminate duplicates I: 21 52.092 2.364 1.202 0.884 0.950 0.750 CB 1.701 21 residues pruned to eliminate duplicates J: 21 58.467 2.372 1.313 0.924 0.950 0.850 CA 1.762 21 residues pruned to eliminate duplicates K: 20 30.971 2.354 0.377 0.908 1.000 0.895 CB 1.556 20 residues pruned to eliminate duplicates L: 21 54.043 2.372 1.174 0.920 0.950 0.700 CB 1.737 21 residues pruned to eliminate duplicates M: 23 21.745 2.210 1.131 0.379 0.773 0.455 CB 1.448 N: 21 53.655 2.361 1.292 0.919 0.950 0.550 CB 1.645 21 residues pruned to eliminate duplicates O: 24 24.094 2.170 0.965 0.401 0.913 0.522 CB 1.432 P: 21 57.022 2.384 1.290 0.925 0.950 0.500 CB 1.726 21 residues pruned to eliminate duplicates Q: 115 51.933 2.262 0.833 0.423 0.860 0.579 CB 1.479 47 residues pruned to eliminate duplicates R: 20 40.279 2.381 0.734 0.932 1.000 0.947 CB 1.564 20 residues pruned to eliminate duplicates S: 20 54.004 2.353 1.173 0.929 1.000 0.789 CA 1.696 20 residues pruned to eliminate duplicates T: 21 40.107 2.342 0.876 0.895 1.000 0.800 CB 1.464 20 residues pruned to eliminate duplicates U: 80 70.740 2.330 0.960 0.638 0.949 0.494 CB 1.612 43 residues pruned to eliminate duplicates V: 23 32.531 2.370 1.024 0.503 0.818 0.727 CB 1.762 23 residues pruned to eliminate duplicates W: 51 32.720 2.180 0.779 0.383 0.900 0.560 CB 1.501 140 residues pruned to eliminate duplicates X: 49 32.729 2.223 0.807 0.385 0.875 0.500 CB 1.518 49 residues pruned to eliminate duplicates Y: 23 43.176 2.375 1.173 0.535 0.955 0.682 CB 1.806 23 residues pruned to eliminate duplicates Z: 38 27.147 2.155 0.800 0.375 0.892 0.486 CB 1.473 38 residues pruned to eliminate duplicates Z: 58 38.710 2.207 0.865 0.394 0.930 0.544 CB 1.498 58 residues pruned to eliminate duplicates Z: 14 20.748 2.183 0.909 0.483 0.846 0.615 CA 1.660 Z: 21 55.262 2.368 1.048 0.906 1.000 0.700 CB 1.812 21 residues pruned to eliminate duplicates Z: 9 30.282 2.450 0.773 0.861 1.000 0.875 CA 1.811 9 residues pruned to eliminate duplicates Z: 17 14.465 2.165 0.746 0.232 0.875 0.500 CB 1.495 17 residues pruned to eliminate duplicates Z: 46 36.040 2.263 1.019 0.438 0.889 0.578 CB 1.410 Z: 18 13.453 2.151 0.710 0.280 0.765 0.588 CB 1.488 18 residues pruned to eliminate duplicates Z: 21 43.787 2.365 0.834 0.895 0.950 0.700 CA 1.704 21 residues pruned to eliminate duplicates Z: 138 80.545 2.315 0.956 0.560 0.927 0.599 CB 1.547 167 residues pruned to eliminate duplicates Z: 21 49.799 2.350 1.038 0.903 1.000 0.900 CA 1.657 21 residues pruned to eliminate duplicates Z: 26 26.193 2.224 0.966 0.390 0.840 0.480 CB 1.603 Z: 11 26.072 2.444 0.883 0.877 1.000 1.000 CB 1.300 11 residues pruned to eliminate duplicates Z: 123 75.795 2.316 1.001 0.572 0.902 0.607 CB 1.532 123 residues pruned to eliminate duplicates Z: 44 27.819 2.117 0.771 0.367 0.930 0.419 CB 1.403 Z: 26 37.284 2.318 1.084 0.457 0.920 0.640 CB 1.753 26 residues pruned to eliminate duplicates Z: 21 40.502 2.327 0.789 0.908 0.900 0.800 CA 1.717 21 residues pruned to eliminate duplicates Z: 38 23.838 2.165 0.823 0.414 0.784 0.595 CB 1.385 38 residues pruned to eliminate duplicates Z: 59 38.908 2.281 0.867 0.446 0.862 0.586 CB 1.471 59 residues pruned to eliminate duplicates Z: 70 50.808 2.314 1.033 0.462 0.884 0.623 CB 1.528 70 residues pruned to eliminate duplicates Z: 25 37.919 2.330 1.021 0.535 0.917 0.708 CB 1.732 25 residues pruned to eliminate duplicates Z: 21 50.201 2.366 1.061 0.866 1.000 0.800 CA 1.685 21 residues pruned to eliminate duplicates Z: 11 25.685 2.429 1.117 0.880 1.000 0.800 CB 1.144 11 residues pruned to eliminate duplicates Z: 13 15.962 1.984 0.618 0.503 1.000 0.500 CB 1.432 13 residues pruned to eliminate duplicates Z: 46 34.084 2.263 0.873 0.431 0.889 0.511 CB 1.449 46 residues pruned to eliminate duplicates Z: 35 24.677 2.211 0.805 0.412 0.853 0.618 CB 1.363 35 residues pruned to eliminate duplicates Z: 60 38.531 2.279 0.830 0.473 0.831 0.576 CB 1.488 60 residues pruned to eliminate duplicates Z: 82 53.006 2.306 0.927 0.466 0.901 0.642 CB 1.522 82 residues pruned to eliminate duplicates Z: 39 41.531 2.184 0.929 0.492 1.000 0.632 CB 1.612 39 residues pruned to eliminate duplicates Z: 46 32.545 2.232 0.976 0.417 0.889 0.644 CB 1.349 46 residues pruned to eliminate duplicates Z: 11 23.518 2.399 0.961 0.903 1.000 0.700 CB 1.127 11 residues pruned to eliminate duplicates Z: 46 35.108 2.249 1.022 0.447 0.867 0.578 CB 1.402 46 residues pruned to eliminate duplicates Z: 39 25.594 2.152 0.655 0.401 0.947 0.526 CB 1.366 39 residues pruned to eliminate duplicates Z: 54 33.792 2.228 0.937 0.369 0.868 0.528 CB 1.425 94 residues pruned to eliminate duplicates Z: 82 47.316 2.260 0.920 0.431 0.889 0.519 CB 1.463 82 residues pruned to eliminate duplicates Z: 21 49.765 2.365 1.154 0.898 0.900 0.650 CB 1.736 21 residues pruned to eliminate duplicates Z: 81 50.426 2.280 0.946 0.454 0.887 0.613 CB 1.501 88 residues pruned to eliminate duplicates Z: 83 49.924 2.275 0.933 0.456 0.890 0.610 CB 1.473 83 residues pruned to eliminate duplicates Z: 21 50.941 2.358 1.130 0.910 0.900 0.850 CA 1.787 21 residues pruned to eliminate duplicates Z: 27 22.308 2.168 0.707 0.512 0.846 0.654 CB 1.380 27 residues pruned to eliminate duplicates Z: 7 10.512 2.289 0.510 0.522 0.833 0.667 CB 1.458 7 residues pruned to eliminate duplicates Z: 8 14.933 2.069 0.884 0.691 0.857 0.714 CB 1.418 Z: 38 30.039 2.187 0.738 0.459 0.892 0.568 CB 1.518 38 residues pruned to eliminate duplicates Z: 22 19.858 2.261 0.985 0.320 0.905 0.429 CB 1.301 22 residues pruned to eliminate duplicates Z: 63 39.897 2.197 0.913 0.454 0.871 0.565 CB 1.451 43 residues pruned to eliminate duplicates Z: 58 35.676 2.183 0.942 0.356 0.860 0.509 CB 1.515 44 residues pruned to eliminate duplicates Z: 17 21.869 2.336 0.408 0.596 0.938 0.625 CB 1.618 17 residues pruned to eliminate duplicates Z: 21 52.658 2.307 1.159 0.931 1.000 0.400 CB 1.651 21 residues pruned to eliminate duplicates Z: 24 37.441 2.353 1.123 0.511 0.913 0.696 CB 1.693 24 residues pruned to eliminate duplicates Z: 17 14.521 2.117 0.676 0.343 0.875 0.500 CB 1.387 17 residues pruned to eliminate duplicates Z: 82 51.770 2.309 0.943 0.460 0.864 0.630 CB 1.545 82 residues pruned to eliminate duplicates Z: 7 10.865 2.061 0.349 0.544 1.000 0.833 CB 1.528 7 residues pruned to eliminate duplicates Z: 8 9.524 1.626 0.624 0.698 0.857 0.857 CA 1.328 8 residues pruned to eliminate duplicates Z: 6 5.700 1.807 0.814 0.531 0.800 0.600 CB 0.943 Z: 24 14.752 2.053 0.596 0.307 0.913 0.478 CB 1.274 24 residues pruned to eliminate duplicates Z: 7 6.240 1.794 0.474 0.388 0.833 0.500 CB 1.303 Z: 9 3.547 1.834 -0.044 0.431 0.625 0.375 CB 1.229 Z: 7 7.368 1.471 0.725 0.736 1.000 0.833 O 0.959 7 residues pruned to eliminate duplicates Z: 58 36.794 2.250 0.930 0.462 0.860 0.596 CB 1.357 58 residues pruned to eliminate duplicates Z: 8 5.301 1.827 0.647 0.285 0.857 0.429 CB 0.990 8 residues pruned to eliminate duplicates Z: 13 18.172 2.149 0.761 0.575 0.917 0.583 CB 1.406 13 residues pruned to eliminate duplicates Z: 7 10.092 1.801 0.457 0.746 1.000 0.833 CA 1.260 7 residues pruned to eliminate duplicates Z: 11 22.627 2.311 0.402 0.895 1.000 0.600 CB 1.583 11 residues pruned to eliminate duplicates Z: 48 67.035 2.428 1.037 0.772 0.957 0.702 CB 1.623 48 residues pruned to eliminate duplicates Z: 19 39.734 2.386 1.226 0.540 0.944 0.667 CB 1.795 19 residues pruned to eliminate duplicates Z: 21 44.758 2.318 1.141 0.856 0.900 0.500 CB 1.653 21 residues pruned to eliminate duplicates Z: 25 23.291 2.065 0.838 0.464 0.875 0.542 CB 1.485 25 residues pruned to eliminate duplicates Z: 36 30.880 2.193 0.984 0.389 0.914 0.543 CB 1.475 36 residues pruned to eliminate duplicates Z: 6 5.097 1.517 1.066 0.383 1.000 0.400 CB 0.824 6 residues pruned to eliminate duplicates Z: 24 34.556 2.362 0.981 0.474 0.913 0.696 CB 1.730 24 residues pruned to eliminate duplicates Z: 10 4.730 1.795 0.507 0.362 0.556 0.333 N 1.217 10 residues pruned to eliminate duplicates Z: 10 8.462 1.839 0.602 0.329 0.778 0.444 N 1.484 Z: 9 11.370 1.825 0.651 0.454 1.000 0.625 CB 1.399 9 residues pruned to eliminate duplicates Z: 40 31.854 2.260 0.991 0.394 0.872 0.538 CB 1.454 40 residues pruned to eliminate duplicates Z: 83 51.031 2.275 0.936 0.469 0.854 0.622 CB 1.546 83 residues pruned to eliminate duplicates Z: 11 8.569 1.806 0.667 0.413 0.800 0.600 CB 1.232 11 residues pruned to eliminate duplicates Z: 53 37.541 2.263 0.972 0.435 0.846 0.577 CB 1.475 53 residues pruned to eliminate duplicates Z: 10 9.878 1.858 0.603 0.569 0.889 0.667 CB 1.164 8 residues pruned to eliminate duplicates Z: 6 7.165 1.944 0.512 0.477 0.800 0.600 N 1.395 7 residues pruned to eliminate duplicates Z: 83 54.385 2.311 0.941 0.475 0.878 0.585 CB 1.563 83 residues pruned to eliminate duplicates Z: 80 72.621 2.331 1.037 0.631 0.949 0.620 CB 1.604 80 residues pruned to eliminate duplicates Z: 8 5.593 1.901 0.075 0.359 1.000 0.571 CB 1.203 8 residues pruned to eliminate duplicates Z: 18 5.614 1.784 0.380 0.235 0.647 0.412 CB 1.163 18 residues pruned to eliminate duplicates Z: 66 37.808 2.218 0.756 0.378 0.908 0.508 CB 1.511 66 residues pruned to eliminate duplicates Z: 53 61.204 2.333 0.947 0.701 0.962 0.519 CB 1.619 53 residues pruned to eliminate duplicates Z: 28 24.490 2.193 0.685 0.383 0.963 0.481 CB 1.501 28 residues pruned to eliminate duplicates Z: 30 31.138 2.224 0.740 0.483 0.931 0.724 CB 1.633 30 residues pruned to eliminate duplicates Z: 60 42.976 2.209 0.991 0.420 0.915 0.610 CB 1.511 70 residues pruned to eliminate duplicates Z: 6 9.270 1.460 1.461 0.872 1.000 0.800 O 0.842 6 residues pruned to eliminate duplicates Z: 33 35.100 2.265 1.081 0.465 0.906 0.625 CB 1.505 33 residues pruned to eliminate duplicates Z: 25 30.483 2.268 1.029 0.718 0.750 0.583 CB 1.480 25 residues pruned to eliminate duplicates Z: 6 5.290 1.910 0.186 0.593 0.800 0.600 CB 1.195 6 residues pruned to eliminate duplicates Z: 6 2.948 1.670 0.027 0.678 0.800 0.600 CB 0.816 Z: 20 48.479 2.338 1.306 0.889 0.895 0.526 CB 1.660 20 residues pruned to eliminate duplicates Z: 7 3.833 1.839 0.546 0.329 0.667 0.667 CB 0.995 Z: 50 46.043 2.238 0.973 0.654 0.918 0.612 CB 1.405 50 residues pruned to eliminate duplicates Z: 20 39.961 2.359 0.958 0.945 0.947 0.632 CB 1.449 20 residues pruned to eliminate duplicates Z: 12 21.760 2.318 0.690 0.887 0.909 0.909 CB 1.328 12 residues pruned to eliminate duplicates Z: 7 12.464 1.769 1.346 0.487 1.000 0.667 CB 1.242 Z: 19 40.800 2.400 1.066 0.943 0.944 0.722 CB 1.423 19 residues pruned to eliminate duplicates Z: 9 17.052 2.084 1.020 0.467 0.875 0.625 N 1.692 9 residues pruned to eliminate duplicates Z: 19 14.622 2.030 0.642 0.381 0.889 0.778 CB 1.320 13 residues pruned to eliminate duplicates Z: 6 4.637 1.825 0.370 0.287 0.800 0.600 CB 1.317 6 residues pruned to eliminate duplicates Z: 18 24.696 2.194 0.780 0.561 0.941 0.765 CB 1.535 18 residues pruned to eliminate duplicates Z: 21 55.164 2.368 1.288 0.930 0.950 0.700 CB 1.676 21 residues pruned to eliminate duplicates Z: 9 8.407 1.949 0.519 0.613 0.750 0.625 CB 1.203 9 residues pruned to eliminate duplicates Z: 18 6.620 1.659 0.544 0.191 0.706 0.353 CB 1.284 Z: 80 74.540 2.350 1.030 0.635 0.962 0.595 CB 1.610 80 residues pruned to eliminate duplicates Z: 7 6.969 1.727 0.540 0.628 0.833 0.333 CA 1.138 7 residues pruned to eliminate duplicates Z: 21 7.347 1.779 0.416 0.344 0.750 0.450 CB 1.031 7 residues pruned to eliminate duplicates Z: 22 18.648 2.152 0.892 0.420 0.762 0.571 CB 1.426 22 residues pruned to eliminate duplicates Z: 8 9.289 1.847 0.770 0.585 0.857 0.714 CB 1.155 Z: 9 2.667 1.710 0.130 0.575 0.875 0.625 CB 0.519 9 residues pruned to eliminate duplicates Z: 20 43.172 2.295 1.131 0.877 0.895 0.684 CA 1.643 20 residues pruned to eliminate duplicates Z: 12 23.167 2.309 0.949 0.491 0.909 0.545 CB 1.721 12 residues pruned to eliminate duplicates Z: 12 23.845 2.246 1.062 0.456 0.909 0.455 CB 1.785 18 residues pruned to eliminate duplicates Z: 29 26.129 2.164 0.799 0.526 0.893 0.714 CB 1.385 29 residues pruned to eliminate duplicates Z: 19 22.287 2.312 0.615 0.591 0.833 0.722 CB 1.547 19 residues pruned to eliminate duplicates 6 0.536 1.646 -0.350 0.289 0.800 0.400 CB 0.354 ? Z: 57 60.534 2.286 0.975 0.693 0.946 0.482 CB 1.587 57 residues pruned to eliminate duplicates Z: 70 56.020 2.227 0.851 0.599 0.942 0.522 CB 1.581 79 residues pruned to eliminate duplicates Z: 14 8.362 1.546 0.733 0.521 0.769 0.462 CB 1.102 Z: 24 20.724 2.150 1.020 0.471 0.783 0.609 CB 1.308 24 residues pruned to eliminate duplicates Z: 10 4.464 1.676 0.435 0.377 0.778 0.667 CB 0.907 Z: 11 2.633 1.533 0.623 0.192 0.800 0.700 CB 0.604 Z: 6 3.834 1.670 0.311 0.465 0.600 0.600 C 1.353 4 residues pruned to eliminate duplicates Z: 19 13.086 2.000 0.619 0.351 0.833 0.556 CB 1.343 19 residues pruned to eliminate duplicates Z: 48 61.126 2.302 1.158 0.746 0.957 0.681 CB 1.504 48 residues pruned to eliminate duplicates Z: 38 25.514 2.035 0.827 0.466 0.838 0.622 CB 1.394 45 residues pruned to eliminate duplicates Z: 20 60.651 2.447 1.258 0.912 1.000 0.737 CA 1.783 21 residues pruned to eliminate duplicates Z: 59 68.509 2.316 1.031 0.730 0.983 0.586 CB 1.581 58 residues pruned to eliminate duplicates Z: 21 23.769 2.208 0.906 0.371 0.950 0.650 CB 1.526 18 residues pruned to eliminate duplicates Z: 29 19.548 2.081 0.549 0.513 0.857 0.464 CB 1.320 29 residues pruned to eliminate duplicates Z: 26 34.319 2.247 0.939 0.421 0.960 0.560 CB 1.782 26 residues pruned to eliminate duplicates Z: 29 59.925 2.430 1.245 0.751 0.964 0.714 CB 1.721 29 residues pruned to eliminate duplicates Z: 10 11.273 2.150 0.671 0.521 0.778 0.556 CB 1.317 10 residues pruned to eliminate duplicates Z: 79 75.740 2.345 1.063 0.640 0.974 0.551 CB 1.595 79 residues pruned to eliminate duplicates Z: 11 3.378 1.620 0.231 0.264 0.700 0.400 N 1.001 11 residues pruned to eliminate duplicates Z: 11 31.957 2.345 0.838 0.926 1.000 1.000 CB 1.643 11 residues pruned to eliminate duplicates Z: 9 14.918 2.019 0.619 0.677 0.875 0.625 CB 1.567 11 residues pruned to eliminate duplicates Z: 46 33.632 2.273 0.886 0.461 0.889 0.578 CB 1.369 46 residues pruned to eliminate duplicates Z: 7 4.058 1.665 0.862 0.246 0.667 0.500 CB 1.074 Using tripeptides from previous cycle as seeds Z: 22 53.709 2.286 1.273 0.869 1.000 0.667 CA 1.647 22 residues pruned to eliminate duplicates Z: 54 68.798 2.388 0.948 0.742 1.000 0.660 CB 1.636 54 residues pruned to eliminate duplicates Z: 79 68.961 2.357 0.922 0.637 0.936 0.679 CB 1.619 79 residues pruned to eliminate duplicates Z: 58 63.682 2.315 0.899 0.685 1.000 0.667 CB 1.618 58 residues pruned to eliminate duplicates Z: 54 65.495 2.387 0.923 0.747 0.962 0.736 CB 1.632 54 residues pruned to eliminate duplicates Z: 44 66.178 2.417 1.111 0.784 0.953 0.674 CB 1.615 44 residues pruned to eliminate duplicates Z: 78 78.086 2.377 0.986 0.677 0.974 0.623 CB 1.643 78 residues pruned to eliminate duplicates Z: 57 64.320 2.321 0.930 0.729 0.982 0.554 CB 1.590 57 residues pruned to eliminate duplicates Z: 56 62.411 2.332 0.999 0.705 0.945 0.545 CB 1.585 56 residues pruned to eliminate duplicates Z: 55 64.563 2.364 0.977 0.712 0.963 0.556 CB 1.610 55 residues pruned to eliminate duplicates Z: 56 68.304 2.345 1.070 0.723 0.964 0.618 CB 1.610 56 residues pruned to eliminate duplicates Z: 64 58.839 2.289 0.895 0.690 0.937 0.540 CB 1.533 85 residues pruned to eliminate duplicates Z: 54 65.679 2.380 0.965 0.722 0.981 0.604 CB 1.609 54 residues pruned to eliminate duplicates Z: 56 66.904 2.345 1.010 0.720 0.982 0.545 CB 1.597 56 residues pruned to eliminate duplicates Z: 61 56.694 2.279 0.947 0.660 0.900 0.533 CB 1.580 61 residues pruned to eliminate duplicates Z: 43 70.109 2.461 1.177 0.805 0.952 0.619 CB 1.624 43 residues pruned to eliminate duplicates Z: 62 61.471 2.291 0.966 0.689 0.951 0.443 CB 1.545 62 residues pruned to eliminate duplicates Z: 79 68.648 2.335 0.939 0.628 0.962 0.577 CB 1.583 79 residues pruned to eliminate duplicates Z: 79 70.960 2.355 0.961 0.634 0.949 0.564 CB 1.617 79 residues pruned to eliminate duplicates Z: 44 65.923 2.458 1.035 0.782 0.977 0.698 CB 1.606 45 residues pruned to eliminate duplicates Z: 23 33.186 2.260 0.767 0.787 0.955 0.727 CB 1.442 23 residues pruned to eliminate duplicates Z: 46 63.861 2.392 1.079 0.755 0.956 0.644 CB 1.596 46 residues pruned to eliminate duplicates Z: 81 72.998 2.354 1.003 0.627 0.950 0.613 CB 1.617 81 residues pruned to eliminate duplicates Z: 54 69.034 2.393 1.011 0.725 0.981 0.604 CB 1.639 54 residues pruned to eliminate duplicates Z: 20 41.748 2.385 0.831 0.918 1.000 0.737 CB 1.546 20 residues pruned to eliminate duplicates Z: 45 65.484 2.431 1.089 0.754 0.955 0.568 CB 1.624 45 residues pruned to eliminate duplicates Z: 58 56.518 2.280 0.924 0.679 0.947 0.491 CB 1.527 58 residues pruned to eliminate duplicates Z: 80 76.080 2.368 0.984 0.656 0.962 0.620 CB 1.638 80 residues pruned to eliminate duplicates Z: 68 56.187 2.252 0.939 0.636 0.925 0.522 CB 1.495 68 residues pruned to eliminate duplicates Z: 64 60.598 2.275 0.989 0.682 0.952 0.540 CB 1.499 64 residues pruned to eliminate duplicates Z: 59 61.687 2.320 1.002 0.705 0.931 0.534 CB 1.555 59 residues pruned to eliminate duplicates Z: 57 61.464 2.311 1.098 0.698 0.929 0.554 CB 1.523 57 residues pruned to eliminate duplicates Z: 63 59.124 2.273 0.983 0.678 0.935 0.597 CB 1.512 63 residues pruned to eliminate duplicates Z: 54 63.662 2.362 1.056 0.698 0.943 0.547 CB 1.594 54 residues pruned to eliminate duplicates Z: 60 60.065 2.270 1.028 0.672 0.966 0.576 CB 1.500 60 residues pruned to eliminate duplicates Z: 80 67.303 2.347 0.967 0.618 0.911 0.544 CB 1.610 80 residues pruned to eliminate duplicates Z: 57 61.690 2.315 0.977 0.704 0.964 0.571 CB 1.551 57 residues pruned to eliminate duplicates Z: 56 65.208 2.341 1.067 0.720 0.964 0.545 CB 1.546 56 residues pruned to eliminate duplicates Z: 62 68.033 2.309 1.044 0.711 0.984 0.656 CB 1.550 62 residues pruned to eliminate duplicates Z: 17 23.542 2.141 0.841 0.738 1.000 0.688 CB 1.206 17 residues pruned to eliminate duplicates Z: 56 64.247 2.332 0.981 0.710 0.982 0.527 CB 1.578 56 residues pruned to eliminate duplicates Z: 55 62.581 2.362 1.026 0.714 0.944 0.481 CB 1.551 55 residues pruned to eliminate duplicates Z: 23 12.750 1.877 0.544 0.458 0.909 0.455 CB 1.077 23 residues pruned to eliminate duplicates Z: 17 14.540 1.836 0.651 0.422 0.938 0.500 CB 1.388 17 residues pruned to eliminate duplicates Z: 61 59.882 2.295 0.912 0.694 0.950 0.500 CB 1.554 61 residues pruned to eliminate duplicates Z: 56 63.726 2.344 1.064 0.696 0.964 0.582 CB 1.541 56 residues pruned to eliminate duplicates Z: 61 59.321 2.284 0.982 0.683 0.950 0.500 CB 1.505 61 residues pruned to eliminate duplicates Z: 32 26.807 2.079 0.686 0.573 0.935 0.516 CB 1.369 32 residues pruned to eliminate duplicates Z: 56 64.896 2.324 1.073 0.716 0.982 0.436 CB 1.522 56 residues pruned to eliminate duplicates Z: 55 63.134 2.351 0.996 0.705 0.963 0.556 CB 1.578 55 residues pruned to eliminate duplicates Z: 40 36.331 2.203 0.890 0.470 0.897 0.538 CB 1.604 40 residues pruned to eliminate duplicates Z: 77 67.479 2.316 0.968 0.628 0.947 0.579 CB 1.588 77 residues pruned to eliminate duplicates Z: 79 67.620 2.329 1.024 0.608 0.923 0.564 CB 1.588 79 residues pruned to eliminate duplicates Z: 101 72.415 2.315 0.998 0.568 0.930 0.590 CB 1.577 78 residues pruned to eliminate duplicates Z: 6 3.031 1.629 0.426 0.367 0.800 0.800 CB 0.841 6 residues pruned to eliminate duplicates Z: 79 71.827 2.360 0.989 0.635 0.936 0.474 CB 1.632 79 residues pruned to eliminate duplicates Z: 79 68.314 2.352 1.027 0.630 0.910 0.513 CB 1.577 79 residues pruned to eliminate duplicates Z: 25 33.525 2.329 0.975 0.490 0.875 0.667 CB 1.717 25 residues pruned to eliminate duplicates Z: 78 74.636 2.368 1.032 0.642 0.948 0.597 CB 1.632 78 residues pruned to eliminate duplicates Z: 24 36.664 2.370 1.053 0.501 0.913 0.739 CB 1.719 24 residues pruned to eliminate duplicates Z: 124 80.262 2.340 0.993 0.580 0.919 0.642 CB 1.563 124 residues pruned to eliminate duplicates Z: 79 68.834 2.348 0.986 0.638 0.936 0.577 CB 1.569 79 residues pruned to eliminate duplicates Z: 23 40.140 2.430 1.137 0.522 0.909 0.591 CB 1.773 23 residues pruned to eliminate duplicates Z: 79 75.946 2.356 1.055 0.640 0.962 0.526 CB 1.621 79 residues pruned to eliminate duplicates Z: 24 37.956 2.390 0.974 0.507 0.913 0.652 CB 1.825 24 residues pruned to eliminate duplicates Z: 23 37.229 2.348 1.130 0.527 0.909 0.727 CB 1.700 23 residues pruned to eliminate duplicates Z: 23 41.312 2.409 1.113 0.497 0.955 0.773 CB 1.819 23 residues pruned to eliminate duplicates Z: 27 31.985 2.286 1.051 0.456 0.885 0.615 CB 1.582 27 residues pruned to eliminate duplicates Z: 26 34.266 2.283 1.036 0.469 0.880 0.640 CB 1.729 26 residues pruned to eliminate duplicates Z: 24 37.928 2.386 0.927 0.498 0.957 0.652 CB 1.802 24 residues pruned to eliminate duplicates Z: 26 35.985 2.338 1.064 0.463 0.920 0.760 CB 1.683 26 residues pruned to eliminate duplicates Z: 78 77.739 2.375 1.015 0.657 0.987 0.649 CB 1.622 78 residues pruned to eliminate duplicates Z: 86 71.118 2.340 1.006 0.624 0.929 0.635 CB 1.573 86 residues pruned to eliminate duplicates Z: 32 32.276 2.291 0.915 0.426 0.903 0.581 CB 1.581 32 residues pruned to eliminate duplicates Z: 76 52.719 2.309 1.001 0.449 0.907 0.627 CB 1.531 76 residues pruned to eliminate duplicates Z: 137 64.581 2.294 0.872 0.426 0.890 0.581 CB 1.565 137 residues pruned to eliminate duplicates Z: 99 49.477 2.273 0.863 0.424 0.857 0.571 CB 1.490 99 residues pruned to eliminate duplicates Z: 71 46.846 2.282 0.879 0.439 0.871 0.614 CB 1.596 71 residues pruned to eliminate duplicates Z: 52 42.952 2.310 0.967 0.474 0.902 0.647 CB 1.507 52 residues pruned to eliminate duplicates Z: 45 40.982 2.327 1.057 0.414 0.909 0.568 CB 1.553 45 residues pruned to eliminate duplicates Z: 114 52.378 2.278 0.847 0.404 0.876 0.558 CB 1.478 114 residues pruned to eliminate duplicates Z: 191 80.163 2.274 0.897 0.493 0.895 0.579 CB 1.517 191 residues pruned to eliminate duplicates Z: 39 36.647 2.317 1.037 0.442 0.895 0.658 CB 1.495 39 residues pruned to eliminate duplicates Z: 53 37.265 2.271 0.892 0.447 0.885 0.596 CB 1.435 53 residues pruned to eliminate duplicates Z: 59 50.005 2.276 1.080 0.448 0.931 0.621 CB 1.571 59 residues pruned to eliminate duplicates Z: 57 39.546 2.301 0.912 0.455 0.857 0.625 CB 1.466 57 residues pruned to eliminate duplicates Z: 22 22.132 2.206 1.194 0.355 0.857 0.524 CB 1.362 22 residues pruned to eliminate duplicates Z: 100 82.089 2.355 1.128 0.581 0.949 0.535 CB 1.604 100 residues pruned to eliminate duplicates Z: 85 48.398 2.274 0.934 0.442 0.869 0.560 CB 1.466 85 residues pruned to eliminate duplicates Z: 21 23.277 2.321 1.106 0.332 0.850 0.450 CB 1.505 21 residues pruned to eliminate duplicates Z: 38 29.230 2.252 0.910 0.458 0.838 0.676 CB 1.392 38 residues pruned to eliminate duplicates Z: 58 42.165 2.282 0.970 0.478 0.895 0.544 CB 1.420 58 residues pruned to eliminate duplicates Z: 28 20.898 2.125 0.980 0.317 0.778 0.481 CB 1.504 35 residues pruned to eliminate duplicates Z: 58 40.557 2.298 0.879 0.474 0.860 0.596 CB 1.486 58 residues pruned to eliminate duplicates Z: 60 40.863 2.289 0.895 0.440 0.881 0.559 CB 1.481 60 residues pruned to eliminate duplicates Z: 104 49.548 2.249 0.848 0.399 0.874 0.544 CB 1.496 104 residues pruned to eliminate duplicates Z: 31 37.044 2.325 1.183 0.460 0.900 0.667 CB 1.542 31 residues pruned to eliminate duplicates Z: 53 38.394 2.288 0.909 0.441 0.885 0.558 CB 1.464 53 residues pruned to eliminate duplicates Z: 56 40.745 2.303 0.844 0.457 0.891 0.582 CB 1.517 56 residues pruned to eliminate duplicates Z: 33 30.011 2.251 0.984 0.404 0.906 0.438 CB 1.450 33 residues pruned to eliminate duplicates Z: 85 49.662 2.295 0.799 0.442 0.917 0.583 CB 1.519 85 residues pruned to eliminate duplicates Z: 28 23.634 2.177 0.790 0.532 0.852 0.630 CB 1.328 28 residues pruned to eliminate duplicates Z: 54 38.317 2.286 0.937 0.445 0.887 0.566 CB 1.419 54 residues pruned to eliminate duplicates Z: 56 37.795 2.275 0.919 0.447 0.818 0.618 CB 1.507 56 residues pruned to eliminate duplicates Z: 87 50.795 2.233 0.860 0.474 0.884 0.581 CB 1.531 87 residues pruned to eliminate duplicates Z: 153 80.633 2.284 0.986 0.528 0.914 0.625 CB 1.535 153 residues pruned to eliminate duplicates Z: 58 42.813 2.278 0.907 0.467 0.895 0.561 CB 1.509 58 residues pruned to eliminate duplicates Z: 38 35.568 2.314 1.069 0.433 0.892 0.595 CB 1.469 38 residues pruned to eliminate duplicates Z: 58 36.100 2.250 0.829 0.455 0.877 0.526 CB 1.387 58 residues pruned to eliminate duplicates Z: 58 40.465 2.281 0.936 0.453 0.877 0.579 CB 1.453 58 residues pruned to eliminate duplicates Z: 113 52.169 2.277 0.859 0.402 0.866 0.580 CB 1.491 113 residues pruned to eliminate duplicates Z: 59 42.781 2.276 0.949 0.481 0.879 0.603 CB 1.468 59 residues pruned to eliminate duplicates Z: 51 31.845 2.205 0.666 0.418 0.880 0.540 CB 1.518 51 residues pruned to eliminate duplicates Z: 106 57.386 2.287 0.888 0.415 0.905 0.571 CB 1.567 106 residues pruned to eliminate duplicates Z: 58 44.699 2.275 0.982 0.493 0.877 0.632 CB 1.507 58 residues pruned to eliminate duplicates Z: 82 42.623 2.250 0.852 0.405 0.877 0.568 CB 1.433 82 residues pruned to eliminate duplicates Z: 20 19.387 2.201 0.587 0.548 0.842 0.421 CB 1.442 20 residues pruned to eliminate duplicates Z: 58 35.090 2.211 0.838 0.451 0.842 0.614 CB 1.428 58 residues pruned to eliminate duplicates Z: 78 46.855 2.261 0.940 0.450 0.870 0.649 CB 1.473 78 residues pruned to eliminate duplicates Z: 18 26.316 2.287 0.645 0.597 0.941 0.529 CB 1.644 18 residues pruned to eliminate duplicates Z: 38 27.039 2.134 0.707 0.381 0.865 0.595 CB 1.600 38 residues pruned to eliminate duplicates Z: 19 24.213 2.244 0.842 0.605 0.833 0.667 CB 1.500 19 residues pruned to eliminate duplicates Z: 13 19.321 2.278 0.866 0.505 0.750 0.583 CB 1.741 13 residues pruned to eliminate duplicates Z: 18 29.571 2.328 0.787 0.658 0.941 0.765 CB 1.582 18 residues pruned to eliminate duplicates Z: 41 35.013 2.287 0.697 0.476 0.900 0.625 CB 1.625 41 residues pruned to eliminate duplicates Z: 20 14.303 2.124 0.344 0.456 0.789 0.421 CB 1.523 20 residues pruned to eliminate duplicates Z: 53 38.313 2.252 0.900 0.427 0.865 0.596 CB 1.548 53 residues pruned to eliminate duplicates Z: 57 39.174 2.300 0.937 0.455 0.857 0.589 CB 1.436 57 residues pruned to eliminate duplicates Z: 58 41.007 2.294 0.980 0.464 0.895 0.579 CB 1.387 58 residues pruned to eliminate duplicates Z: 19 14.714 2.135 0.364 0.421 0.833 0.389 CB 1.551 19 residues pruned to eliminate duplicates Z: 55 33.400 2.261 0.739 0.399 0.833 0.481 CB 1.543 55 residues pruned to eliminate duplicates Z: 61 42.513 2.223 0.818 0.429 0.933 0.633 CB 1.566 61 residues pruned to eliminate duplicates Z: 39 26.528 2.137 0.741 0.367 0.868 0.474 CB 1.536 39 residues pruned to eliminate duplicates Z: 35 32.975 2.267 0.855 0.440 0.912 0.529 CB 1.569 35 residues pruned to eliminate duplicates Z: 36 29.194 2.216 0.916 0.384 0.886 0.571 CB 1.485 36 residues pruned to eliminate duplicates Z: 75 39.755 2.226 0.810 0.395 0.865 0.568 CB 1.481 75 residues pruned to eliminate duplicates Z: 53 36.700 2.211 0.935 0.363 0.885 0.500 CB 1.558 53 residues pruned to eliminate duplicates Z: 26 25.180 2.222 0.888 0.334 0.880 0.440 CB 1.635 26 residues pruned to eliminate duplicates Z: 59 39.608 2.236 0.952 0.381 0.879 0.586 CB 1.539 13 residues pruned to eliminate duplicates Z: 7 2.485 1.623 0.286 0.212 0.833 0.500 CB 0.819 7 residues pruned to eliminate duplicates Z: 26 24.172 2.132 0.888 0.355 0.920 0.680 CB 1.527 26 residues pruned to eliminate duplicates Z: 66 34.716 2.193 0.836 0.383 0.877 0.554 CB 1.381 66 residues pruned to eliminate duplicates Z: 27 24.525 2.152 0.917 0.338 0.885 0.385 CB 1.572 27 residues pruned to eliminate duplicates Z: 87 45.634 2.211 0.919 0.373 0.907 0.581 CB 1.465 70 residues pruned to eliminate duplicates Z: 8 5.688 1.730 0.792 0.352 0.714 0.286 CA 1.140 Z: 6 6.087 1.610 1.176 0.372 0.800 0.600 CA 1.114 6 residues pruned to eliminate duplicates Z: 112 53.153 2.253 0.910 0.429 0.883 0.550 CB 1.430 120 residues pruned to eliminate duplicates Z: 41 32.838 2.207 0.901 0.412 0.900 0.625 CB 1.507 41 residues pruned to eliminate duplicates Z: 38 32.057 2.233 1.005 0.415 0.811 0.486 CB 1.586 38 residues pruned to eliminate duplicates Z: 69 44.893 2.246 1.017 0.395 0.868 0.500 CB 1.546 69 residues pruned to eliminate duplicates Z: 111 48.413 2.226 0.858 0.406 0.873 0.573 CB 1.412 84 residues pruned to eliminate duplicates Z: 7 8.481 1.660 1.442 0.555 1.000 0.500 CB 0.810 7 residues pruned to eliminate duplicates Z: 35 23.900 2.216 0.778 0.364 0.882 0.500 CB 1.364 35 residues pruned to eliminate duplicates Z: 41 23.555 2.173 0.738 0.369 0.875 0.525 CB 1.297 41 residues pruned to eliminate duplicates Z: 24 18.740 2.183 0.786 0.414 0.826 0.609 CB 1.328 24 residues pruned to eliminate duplicates Z: 38 24.877 2.213 0.759 0.378 0.865 0.541 CB 1.384 38 residues pruned to eliminate duplicates Z: 24 23.454 2.239 0.833 0.427 0.870 0.522 CB 1.478 24 residues pruned to eliminate duplicates Z: 24 26.349 2.237 0.880 0.445 0.913 0.522 CB 1.514 24 residues pruned to eliminate duplicates Z: 33 26.891 2.244 0.788 0.404 0.906 0.500 CB 1.447 33 residues pruned to eliminate duplicates Z: 36 27.164 2.209 0.818 0.360 0.943 0.486 CB 1.410 36 residues pruned to eliminate duplicates Z: 22 22.393 2.233 0.880 0.453 0.857 0.524 CB 1.425 22 residues pruned to eliminate duplicates Z: 21 22.267 2.272 0.944 0.449 0.850 0.550 CB 1.398 21 residues pruned to eliminate duplicates Z: 36 35.876 2.237 1.003 0.419 0.914 0.543 CB 1.610 36 residues pruned to eliminate duplicates Z: 39 28.176 2.191 0.953 0.387 0.816 0.526 CB 1.477 49 residues pruned to eliminate duplicates Z: 36 28.701 2.212 0.839 0.400 0.914 0.457 CB 1.449 36 residues pruned to eliminate duplicates Z: 21 22.459 2.247 0.799 0.377 0.950 0.650 CB 1.492 21 residues pruned to eliminate duplicates Z: 42 31.569 2.124 0.986 0.434 0.829 0.463 CB 1.508 42 residues pruned to eliminate duplicates Z: 22 22.121 2.217 0.747 0.351 0.952 0.667 CB 1.538 22 residues pruned to eliminate duplicates Z: 23 24.606 2.146 0.832 0.389 1.000 0.682 CB 1.501 23 residues pruned to eliminate duplicates Z: 32 28.365 2.245 0.913 0.399 0.839 0.548 CB 1.573 32 residues pruned to eliminate duplicates Z: 22 22.872 2.220 0.687 0.361 0.952 0.667 CB 1.624 22 residues pruned to eliminate duplicates Z: 30 14.353 2.039 0.779 0.262 0.793 0.379 CB 1.215 30 residues pruned to eliminate duplicates Z: 18 16.517 2.113 0.694 0.349 0.882 0.529 CB 1.494 18 residues pruned to eliminate duplicates Z: 20 10.964 2.009 0.498 0.289 0.842 0.579 CB 1.257 20 residues pruned to eliminate duplicates Z: 40 28.558 2.152 0.920 0.408 0.897 0.462 CB 1.358 40 residues pruned to eliminate duplicates Z: 23 20.231 2.149 0.752 0.333 0.955 0.591 CB 1.441 23 residues pruned to eliminate duplicates Z: 23 17.562 2.155 0.669 0.352 0.864 0.636 CB 1.415 23 residues pruned to eliminate duplicates Z: 37 23.340 2.149 0.831 0.341 0.833 0.500 CB 1.411 37 residues pruned to eliminate duplicates Z: 38 30.113 2.207 0.874 0.400 0.892 0.541 CB 1.491 38 residues pruned to eliminate duplicates Z: 16 18.505 2.241 1.044 0.248 0.933 0.733 CB 1.493 16 residues pruned to eliminate duplicates Z: 21 23.606 2.256 0.921 0.376 0.900 0.600 CB 1.546 21 residues pruned to eliminate duplicates Z: 24 20.411 2.171 0.845 0.327 0.913 0.565 CB 1.407 24 residues pruned to eliminate duplicates 189 residues left after pruning, divided into chains as follows: A: 189 CC for partial structure against native data = 42.17 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.684, Connect. = 0.771 for dens.mod. cycle 1 = 0.300, Contrast = 0.799, Connect. = 0.801 for dens.mod. cycle 2 = 0.300, Contrast = 0.966, Connect. = 0.823 for dens.mod. cycle 3 = 0.300, Contrast = 0.999, Connect. = 0.826 for dens.mod. cycle 4 = 0.300, Contrast = 1.024, Connect. = 0.828 for dens.mod. cycle 5 = 0.300, Contrast = 1.033, Connect. = 0.830 for dens.mod. cycle 6 = 0.300, Contrast = 1.041, Connect. = 0.831 for dens.mod. cycle 7 = 0.300, Contrast = 1.045, Connect. = 0.832 for dens.mod. cycle 8 = 0.300, Contrast = 1.046, Connect. = 0.832 for dens.mod. cycle 9 = 0.300, Contrast = 1.046, Connect. = 0.832 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1164 peaks > 0.5 sigma used to seed fragment search Space for about 387 unique residues taking solvent into account 241 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 41.415 2.402 0.780 0.907 1.000 0.895 CB 1.580 B: 20 35.644 2.382 0.496 0.930 1.000 0.947 CB 1.605 20 residues pruned to eliminate duplicates C: 20 38.805 2.380 0.745 0.906 1.000 0.526 CB 1.525 20 residues pruned to eliminate duplicates D: 21 51.197 2.363 1.267 0.864 0.900 0.650 CA 1.741 E: 20 35.810 2.390 0.545 0.909 1.000 0.789 CB 1.578 20 residues pruned to eliminate duplicates F: 20 46.632 2.415 0.985 0.930 1.000 0.842 CB 1.561 20 residues pruned to eliminate duplicates G: 11 29.670 2.441 1.253 0.864 1.000 0.800 CB 1.251 11 residues pruned to eliminate duplicates H: 20 54.816 2.452 1.238 0.894 0.895 0.579 CB 1.837 21 residues pruned to eliminate duplicates I: 22 58.150 2.281 1.445 0.909 0.952 0.667 CB 1.695 20 residues pruned to eliminate duplicates J: 82 53.565 2.296 0.920 0.462 0.901 0.617 CB 1.558 K: 20 53.018 2.369 1.022 0.888 1.000 0.421 CB 1.830 20 residues pruned to eliminate duplicates L: 21 55.333 2.341 1.218 0.903 1.000 0.700 CB 1.699 21 residues pruned to eliminate duplicates M: 19 54.112 2.447 1.143 0.916 0.944 0.667 CB 1.819 19 residues pruned to eliminate duplicates N: 22 52.556 2.295 1.262 0.863 0.952 0.524 CB 1.702 22 residues pruned to eliminate duplicates O: 20 43.403 2.338 0.974 0.913 1.000 0.737 CB 1.526 20 residues pruned to eliminate duplicates P: 21 48.860 2.334 0.978 0.896 1.000 0.850 CA 1.695 21 residues pruned to eliminate duplicates Q: 11 21.006 2.397 0.771 0.540 0.900 0.400 CB 1.672 11 residues pruned to eliminate duplicates R: 17 21.595 2.153 0.920 0.764 0.875 0.438 CB 1.181 17 residues pruned to eliminate duplicates S: 81 44.872 2.279 0.841 0.421 0.875 0.588 CB 1.483 56 residues pruned to eliminate duplicates T: 86 74.733 2.330 1.077 0.617 0.953 0.671 CB 1.574 75 residues pruned to eliminate duplicates U: 21 45.115 2.346 1.019 0.870 0.950 0.650 CA 1.637 21 residues pruned to eliminate duplicates V: 21 57.556 2.345 1.403 0.902 0.950 0.750 CA 1.714 21 residues pruned to eliminate duplicates W: 18 15.654 2.033 0.774 0.377 0.824 0.235 CB 1.458 X: 21 56.020 2.373 1.208 0.889 1.000 0.650 CB 1.721 21 residues pruned to eliminate duplicates Y: 36 24.600 2.213 0.824 0.366 0.857 0.514 CB 1.387 22 residues pruned to eliminate duplicates Z: 12 26.394 2.234 0.975 0.677 0.909 0.727 CB 1.685 12 residues pruned to eliminate duplicates Z: 35 36.947 2.265 1.098 0.454 0.882 0.618 CB 1.584 35 residues pruned to eliminate duplicates Z: 21 54.969 2.388 1.178 0.897 0.950 0.750 CA 1.782 21 residues pruned to eliminate duplicates Z: 65 38.623 2.188 0.883 0.435 0.875 0.562 CB 1.433 65 residues pruned to eliminate duplicates Z: 21 45.232 2.339 0.862 0.886 0.950 0.850 CA 1.763 21 residues pruned to eliminate duplicates Z: 11 24.125 2.410 0.593 0.897 1.000 1.000 CB 1.422 11 residues pruned to eliminate duplicates Z: 21 56.242 2.358 1.265 0.922 1.000 0.750 CA 1.656 21 residues pruned to eliminate duplicates Z: 79 47.522 2.234 0.974 0.432 0.872 0.551 CB 1.501 79 residues pruned to eliminate duplicates Z: 28 25.723 2.226 1.029 0.360 0.852 0.519 CB 1.496 28 residues pruned to eliminate duplicates Z: 31 33.242 2.299 1.038 0.419 0.933 0.567 CB 1.510 31 residues pruned to eliminate duplicates Z: 20 43.005 2.359 1.002 0.900 1.000 0.737 CB 1.492 20 residues pruned to eliminate duplicates Z: 25 37.105 2.296 1.028 0.483 0.958 0.750 CB 1.727 25 residues pruned to eliminate duplicates Z: 35 22.054 2.121 0.782 0.397 0.853 0.588 CB 1.309 35 residues pruned to eliminate duplicates Z: 21 55.194 2.359 1.161 0.902 1.000 0.850 CA 1.726 21 residues pruned to eliminate duplicates Z: 58 38.579 2.265 0.816 0.486 0.877 0.526 CB 1.436 58 residues pruned to eliminate duplicates Z: 41 32.188 2.241 0.924 0.413 0.875 0.550 CB 1.478 41 residues pruned to eliminate duplicates Z: 58 39.054 2.280 0.797 0.476 0.895 0.561 CB 1.445 58 residues pruned to eliminate duplicates Z: 21 48.024 2.324 1.113 0.894 0.900 0.850 CA 1.743 21 residues pruned to eliminate duplicates Z: 25 38.281 2.288 1.196 0.482 0.917 0.625 CB 1.728 25 residues pruned to eliminate duplicates Z: 11 29.407 2.370 1.054 0.930 1.000 0.700 CB 1.336 11 residues pruned to eliminate duplicates Z: 10 20.278 2.404 0.597 0.554 0.889 0.444 CA 1.879 10 residues pruned to eliminate duplicates Z: 37 23.383 2.134 0.810 0.382 0.861 0.444 CB 1.328 37 residues pruned to eliminate duplicates Z: 58 64.596 2.326 0.954 0.700 0.982 0.544 CB 1.597 58 residues pruned to eliminate duplicates Z: 26 38.461 2.293 1.054 0.499 0.960 0.640 CB 1.703 26 residues pruned to eliminate duplicates Z: 78 79.440 2.375 1.078 0.658 0.961 0.610 CB 1.649 78 residues pruned to eliminate duplicates Z: 17 14.712 2.085 0.856 0.340 0.812 0.562 CB 1.391 17 residues pruned to eliminate duplicates Z: 21 18.899 2.220 0.772 0.407 0.800 0.550 CB 1.480 21 residues pruned to eliminate duplicates Z: 100 48.899 2.254 0.859 0.413 0.889 0.556 CB 1.446 100 residues pruned to eliminate duplicates Z: 114 51.710 2.252 0.838 0.421 0.894 0.531 CB 1.427 114 residues pruned to eliminate duplicates Z: 11 25.935 2.383 1.100 0.857 1.000 0.800 CB 1.208 11 residues pruned to eliminate duplicates Z: 22 51.665 2.246 1.163 0.892 1.000 0.857 CA 1.667 22 residues pruned to eliminate duplicates Z: 21 54.052 2.346 1.252 0.912 0.900 0.500 CB 1.800 21 residues pruned to eliminate duplicates Z: 78 74.516 2.370 1.040 0.651 0.935 0.571 CB 1.632 78 residues pruned to eliminate duplicates Z: 30 13.874 2.070 0.880 0.298 0.759 0.448 CB 1.094 30 residues pruned to eliminate duplicates Z: 21 57.510 2.383 1.350 0.916 0.900 0.750 CA 1.803 21 residues pruned to eliminate duplicates Z: 49 32.768 2.209 0.992 0.366 0.854 0.604 CB 1.453 49 residues pruned to eliminate duplicates Z: 57 40.994 2.278 0.843 0.475 0.893 0.589 CB 1.500 57 residues pruned to eliminate duplicates Z: 49 31.795 2.253 0.805 0.410 0.812 0.500 CB 1.526 49 residues pruned to eliminate duplicates Z: 15 11.348 2.018 0.391 0.571 0.786 0.714 CB 1.284 15 residues pruned to eliminate duplicates Z: 15 14.563 2.070 0.875 0.383 0.857 0.714 CB 1.325 17 residues pruned to eliminate duplicates Z: 26 26.304 2.217 0.831 0.475 0.880 0.600 CB 1.511 26 residues pruned to eliminate duplicates Z: 31 39.197 2.301 1.192 0.482 0.933 0.600 CB 1.548 31 residues pruned to eliminate duplicates Z: 16 11.849 2.125 0.566 0.336 0.800 0.533 CB 1.374 16 residues pruned to eliminate duplicates Z: 23 23.218 2.092 0.924 0.438 0.864 0.682 CB 1.518 23 residues pruned to eliminate duplicates Z: 11 15.626 2.296 0.476 0.610 0.800 0.800 CA 1.642 11 residues pruned to eliminate duplicates Z: 11 12.733 2.259 0.516 0.542 0.700 0.500 CB 1.613 11 residues pruned to eliminate duplicates Z: 42 32.472 2.198 0.859 0.457 0.878 0.463 CB 1.476 42 residues pruned to eliminate duplicates Z: 54 35.162 2.205 0.895 0.442 0.868 0.491 CB 1.414 54 residues pruned to eliminate duplicates Z: 10 13.765 2.121 0.856 0.537 0.889 0.778 CB 1.264 10 residues pruned to eliminate duplicates Z: 70 44.049 2.249 0.919 0.442 0.855 0.594 CB 1.526 70 residues pruned to eliminate duplicates Z: 7 11.676 2.087 0.389 0.619 1.000 0.500 CB 1.470 7 residues pruned to eliminate duplicates Z: 46 41.259 2.192 0.920 0.452 0.956 0.556 CB 1.607 46 residues pruned to eliminate duplicates Z: 31 23.057 2.230 0.699 0.352 0.900 0.567 CB 1.450 30 residues pruned to eliminate duplicates Z: 20 16.626 2.156 0.562 0.435 0.842 0.474 CB 1.438 20 residues pruned to eliminate duplicates Z: 8 18.533 2.342 0.356 0.816 1.000 0.857 CA 1.676 8 residues pruned to eliminate duplicates Z: 37 23.796 2.111 0.834 0.375 0.833 0.444 CB 1.404 37 residues pruned to eliminate duplicates Z: 19 9.973 2.006 0.445 0.383 0.722 0.444 CB 1.272 19 residues pruned to eliminate duplicates Z: 24 35.903 2.331 1.048 0.505 0.913 0.609 CB 1.709 24 residues pruned to eliminate duplicates Z: 19 17.898 2.146 1.003 0.440 0.778 0.500 CB 1.342 19 residues pruned to eliminate duplicates Z: 47 44.101 2.258 0.859 0.481 0.978 0.652 CB 1.615 47 residues pruned to eliminate duplicates Z: 33 33.715 2.247 0.974 0.450 0.938 0.562 CB 1.509 33 residues pruned to eliminate duplicates Z: 33 21.862 2.084 0.671 0.331 0.875 0.562 CB 1.527 33 residues pruned to eliminate duplicates Z: 76 58.657 2.222 0.972 0.635 0.907 0.600 CB 1.503 76 residues pruned to eliminate duplicates Z: 24 37.368 2.350 1.031 0.526 0.913 0.696 CB 1.743 24 residues pruned to eliminate duplicates Z: 18 27.743 2.145 1.207 0.393 0.941 0.412 CB 1.690 18 residues pruned to eliminate duplicates Z: 8 2.360 1.646 0.153 0.356 0.714 0.571 CB 0.768 Z: 6 7.923 1.609 0.458 0.841 1.000 0.400 CA 1.127 6 residues pruned to eliminate duplicates Z: 26 36.575 2.274 1.150 0.481 0.880 0.720 CB 1.734 26 residues pruned to eliminate duplicates Z: 20 23.295 2.220 1.125 0.440 0.947 0.526 CB 1.272 20 residues pruned to eliminate duplicates Z: 8 10.774 1.845 0.764 0.702 0.857 0.714 CA 1.214 Z: 56 50.795 2.277 0.828 0.688 0.945 0.491 CB 1.465 56 residues pruned to eliminate duplicates Z: 12 12.276 1.972 0.645 0.477 0.909 0.818 CB 1.284 7 residues pruned to eliminate duplicates Z: 6 6.176 1.794 0.498 0.306 1.000 0.800 CA 1.276 6 residues pruned to eliminate duplicates Z: 31 29.534 2.306 1.065 0.367 0.867 0.533 CB 1.507 31 residues pruned to eliminate duplicates Z: 6 14.508 1.862 0.867 0.860 1.000 1.000 CB 1.373 6 residues pruned to eliminate duplicates Z: 103 66.323 2.277 0.926 0.566 0.941 0.490 CB 1.492 103 residues pruned to eliminate duplicates Z: 21 13.459 1.934 0.525 0.390 0.850 0.450 CB 1.349 21 residues pruned to eliminate duplicates Z: 6 4.589 1.799 0.283 0.458 0.800 0.600 CB 1.160 6 residues pruned to eliminate duplicates Z: 47 40.060 2.270 0.968 0.524 0.848 0.609 CB 1.524 47 residues pruned to eliminate duplicates Z: 38 34.373 2.213 1.111 0.431 0.919 0.595 CB 1.414 38 residues pruned to eliminate duplicates Z: 37 35.812 2.208 0.904 0.442 0.944 0.500 CB 1.595 37 residues pruned to eliminate duplicates Z: 11 35.260 2.353 0.923 0.926 1.000 0.800 CB 1.728 11 residues pruned to eliminate duplicates Z: 8 5.605 1.866 0.204 0.520 0.857 0.714 CB 1.078 8 residues pruned to eliminate duplicates Z: 54 48.813 2.230 0.840 0.641 0.943 0.547 CB 1.518 54 residues pruned to eliminate duplicates Z: 79 45.628 2.278 0.918 0.436 0.846 0.564 CB 1.494 79 residues pruned to eliminate duplicates Z: 6 3.887 1.881 -0.229 0.618 0.800 0.400 CB 1.339 Z: 35 19.146 2.160 0.817 0.312 0.794 0.382 CB 1.297 35 residues pruned to eliminate duplicates Z: 25 25.087 2.139 0.752 0.440 0.875 0.500 CA 1.662 25 residues pruned to eliminate duplicates Z: 8 6.117 1.860 -0.115 0.588 0.857 0.429 CB 1.507 6 residues pruned to eliminate duplicates Z: 34 24.278 2.171 0.752 0.521 0.848 0.576 CB 1.283 34 residues pruned to eliminate duplicates Z: 7 8.877 1.821 0.577 0.721 1.000 0.833 CB 1.033 Z: 40 32.828 2.297 1.015 0.435 0.872 0.641 CB 1.394 40 residues pruned to eliminate duplicates Z: 12 18.827 2.104 0.589 0.591 0.909 0.636 CA 1.711 12 residues pruned to eliminate duplicates Z: 12 12.297 2.114 0.667 0.403 0.909 0.545 CB 1.281 12 residues pruned to eliminate duplicates Z: 16 24.334 2.302 0.574 0.770 0.933 0.867 CB 1.462 16 residues pruned to eliminate duplicates Z: 57 37.334 2.252 0.768 0.492 0.893 0.589 CB 1.415 57 residues pruned to eliminate duplicates Z: 107 66.007 2.229 1.015 0.540 0.906 0.519 CB 1.515 58 residues pruned to eliminate duplicates Z: 75 53.320 2.345 1.037 0.477 0.851 0.541 CB 1.559 75 residues pruned to eliminate duplicates Z: 6 3.499 1.685 0.130 0.483 0.800 0.800 N 1.045 Z: 22 23.173 2.178 0.844 0.527 0.905 0.762 CB 1.355 22 residues pruned to eliminate duplicates Z: 7 6.636 1.980 0.568 0.627 0.833 0.833 CB 0.929 Z: 16 9.282 1.760 0.503 0.354 0.800 0.400 CB 1.325 16 residues pruned to eliminate duplicates Z: 21 54.248 2.343 1.255 0.922 0.950 0.550 CB 1.699 21 residues pruned to eliminate duplicates Z: 24 41.453 2.325 1.224 0.527 0.957 0.783 CB 1.701 24 residues pruned to eliminate duplicates Z: 8 8.615 1.865 0.864 0.730 0.857 0.714 CB 0.888 Z: 8 12.403 1.743 0.849 0.679 1.000 0.714 CB 1.234 Z: 11 26.299 2.381 1.069 0.936 1.000 1.000 CB 1.176 11 residues pruned to eliminate duplicates Z: 19 24.726 2.198 0.846 0.928 0.778 0.500 CB 1.293 19 residues pruned to eliminate duplicates Z: 6 4.723 1.853 0.086 0.371 0.800 0.000 N 1.506 Z: 19 24.732 2.255 0.740 0.576 0.889 0.500 CB 1.554 19 residues pruned to eliminate duplicates Z: 9 4.547 1.781 0.162 0.243 1.000 0.375 CB 1.045 Z: 23 18.643 2.033 0.702 0.394 0.909 0.500 CB 1.413 23 residues pruned to eliminate duplicates Z: 67 30.869 2.178 0.630 0.387 0.879 0.485 CB 1.374 67 residues pruned to eliminate duplicates Z: 21 33.925 2.241 0.575 0.918 0.950 0.800 CA 1.595 21 residues pruned to eliminate duplicates Z: 44 65.805 2.439 1.126 0.760 0.953 0.581 CB 1.611 44 residues pruned to eliminate duplicates Z: 63 55.938 2.228 0.987 0.651 0.952 0.565 CB 1.466 63 residues pruned to eliminate duplicates Z: 22 48.510 2.293 1.093 0.918 0.905 0.857 CA 1.719 22 residues pruned to eliminate duplicates Z: 78 77.107 2.356 1.057 0.642 0.974 0.649 CB 1.631 78 residues pruned to eliminate duplicates Z: 14 6.941 1.808 0.527 0.301 0.769 0.538 CB 1.132 Z: 7 4.046 1.752 -0.051 0.671 1.000 0.667 CB 0.849 Z: 47 49.092 2.256 0.917 0.609 0.957 0.565 CB 1.578 47 residues pruned to eliminate duplicates Z: 79 45.270 2.223 0.931 0.433 0.846 0.551 CB 1.513 79 residues pruned to eliminate duplicates Z: 25 30.772 2.230 0.961 0.457 0.833 0.583 CB 1.801 25 residues pruned to eliminate duplicates Z: 11 9.186 1.778 0.474 0.585 0.800 0.500 CB 1.277 11 residues pruned to eliminate duplicates Z: 21 37.640 2.335 0.643 0.903 1.000 0.900 CB 1.564 21 residues pruned to eliminate duplicates Z: 7 4.593 1.314 0.339 0.714 1.000 0.500 O 0.878 Z: 53 68.530 2.399 1.058 0.744 0.942 0.596 CB 1.643 53 residues pruned to eliminate duplicates Z: 19 24.127 2.188 0.805 0.462 0.944 0.667 CB 1.585 19 residues pruned to eliminate duplicates Z: 99 59.407 2.246 0.923 0.571 0.878 0.531 CB 1.479 99 residues pruned to eliminate duplicates Z: 8 4.878 1.276 0.589 0.801 0.857 0.571 CB 0.815 Z: 16 10.953 1.808 0.502 0.478 0.933 0.467 CB 1.141 16 residues pruned to eliminate duplicates Z: 8 4.721 1.587 0.742 0.493 0.714 0.286 CA 0.910 Z: 14 17.086 2.241 0.730 0.429 0.846 0.538 CB 1.556 14 residues pruned to eliminate duplicates Z: 17 16.619 2.041 0.859 0.372 0.875 0.625 CB 1.435 17 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.873 1.858 0.639 0.339 1.000 0.400 CA 1.203 6 residues pruned to eliminate duplicates Z: 67 35.125 2.224 0.793 0.352 0.848 0.545 CB 1.500 67 residues pruned to eliminate duplicates Z: 26 28.725 2.071 1.080 0.388 0.880 0.600 CB 1.708 26 residues pruned to eliminate duplicates Z: 37 30.265 2.174 0.825 0.490 0.917 0.667 CB 1.401 37 residues pruned to eliminate duplicates Z: 80 49.111 2.254 0.950 0.437 0.873 0.582 CB 1.536 80 residues pruned to eliminate duplicates Z: 76 45.143 2.215 0.963 0.390 0.893 0.560 CB 1.507 76 residues pruned to eliminate duplicates Z: 25 27.073 2.165 1.105 0.411 0.917 0.583 CB 1.451 25 residues pruned to eliminate duplicates Z: 59 34.778 2.176 0.883 0.368 0.879 0.517 CB 1.460 58 residues pruned to eliminate duplicates Z: 7 4.369 1.536 0.133 0.402 1.000 0.167 CA 1.135 7 residues pruned to eliminate duplicates Z: 37 32.811 2.259 0.953 0.391 0.861 0.556 CB 1.615 37 residues pruned to eliminate duplicates Z: 29 31.752 2.140 0.901 0.492 0.893 0.607 CB 1.665 29 residues pruned to eliminate duplicates Z: 52 37.675 2.179 0.936 0.439 0.882 0.627 CB 1.509 52 residues pruned to eliminate duplicates Z: 151 79.332 2.291 0.987 0.509 0.907 0.593 CB 1.555 151 residues pruned to eliminate duplicates Z: 25 28.434 2.240 1.030 0.401 0.875 0.500 CB 1.619 25 residues pruned to eliminate duplicates Z: 134 78.773 2.320 0.990 0.521 0.895 0.564 CB 1.619 134 residues pruned to eliminate duplicates Z: 78 70.516 2.337 1.100 0.599 0.935 0.610 CB 1.593 78 residues pruned to eliminate duplicates Z: 52 34.972 2.167 0.978 0.395 0.882 0.549 CB 1.446 52 residues pruned to eliminate duplicates Z: 100 52.376 2.249 0.940 0.440 0.889 0.596 CB 1.443 100 residues pruned to eliminate duplicates Z: 104 62.284 2.243 0.941 0.455 0.903 0.544 CB 1.635 104 residues pruned to eliminate duplicates Z: 161 69.617 2.242 0.918 0.451 0.900 0.581 CB 1.496 161 residues pruned to eliminate duplicates Z: 28 21.642 2.188 0.921 0.367 0.852 0.556 CB 1.342 28 residues pruned to eliminate duplicates Z: 88 66.282 2.279 0.989 0.601 0.931 0.506 CB 1.529 88 residues pruned to eliminate duplicates Z: 41 23.160 2.137 0.715 0.364 0.875 0.475 CB 1.322 40 residues pruned to eliminate duplicates Z: 7 5.746 2.093 0.446 0.374 0.833 0.167 CB 1.064 7 residues pruned to eliminate duplicates Z: 38 20.369 2.133 0.751 0.305 0.784 0.432 CB 1.421 38 residues pruned to eliminate duplicates Z: 37 27.738 2.186 0.914 0.387 0.889 0.528 CB 1.400 37 residues pruned to eliminate duplicates Z: 7 6.651 1.651 1.072 0.241 0.833 0.333 CA 1.285 Z: 8 10.038 1.607 1.342 0.471 1.000 0.571 CA 1.038 7 residues pruned to eliminate duplicates Z: 7 11.353 1.757 1.175 0.506 1.000 0.667 CA 1.205 5 residues pruned to eliminate duplicates Z: 38 24.589 2.132 0.836 0.340 0.892 0.459 CB 1.378 48 residues pruned to eliminate duplicates Z: 22 27.127 2.263 0.971 0.473 0.952 0.476 CB 1.432 22 residues pruned to eliminate duplicates Z: 22 20.712 2.126 0.924 0.366 0.905 0.524 CB 1.410 22 residues pruned to eliminate duplicates Z: 45 37.242 2.193 0.996 0.415 0.886 0.523 CB 1.582 45 residues pruned to eliminate duplicates Z: 23 28.370 2.271 1.030 0.455 0.955 0.455 CB 1.438 23 residues pruned to eliminate duplicates Z: 32 22.037 2.186 0.738 0.370 0.871 0.516 CB 1.376 32 residues pruned to eliminate duplicates Z: 103 62.093 2.291 0.925 0.543 0.892 0.559 CB 1.498 103 residues pruned to eliminate duplicates Z: 15 18.910 2.255 0.894 0.419 0.786 0.571 CB 1.639 15 residues pruned to eliminate duplicates Z: 44 23.426 2.133 0.884 0.321 0.791 0.512 CB 1.369 44 residues pruned to eliminate duplicates Z: 34 17.960 2.087 0.704 0.342 0.788 0.515 CB 1.326 34 residues pruned to eliminate duplicates Z: 21 9.136 2.035 0.269 0.181 0.850 0.350 CB 1.366 21 residues pruned to eliminate duplicates Z: 35 23.134 2.194 0.831 0.374 0.794 0.500 CB 1.423 35 residues pruned to eliminate duplicates Z: 48 45.443 2.273 0.963 0.568 0.894 0.574 CB 1.556 46 residues pruned to eliminate duplicates Z: 6 3.128 1.686 0.021 0.413 0.800 0.600 CA 1.113 6 residues pruned to eliminate duplicates Z: 91 64.615 2.280 0.962 0.581 0.933 0.611 CB 1.508 56 residues pruned to eliminate duplicates Z: 21 46.203 2.364 0.970 0.864 0.950 0.750 CA 1.711 21 residues pruned to eliminate duplicates Z: 56 66.080 2.345 0.964 0.736 0.945 0.655 CB 1.655 56 residues pruned to eliminate duplicates Z: 44 67.694 2.450 1.016 0.770 0.953 0.767 CB 1.726 44 residues pruned to eliminate duplicates Z: 57 58.542 2.300 0.906 0.661 0.946 0.607 CB 1.624 57 residues pruned to eliminate duplicates Z: 56 61.663 2.347 0.951 0.697 0.945 0.600 CB 1.604 56 residues pruned to eliminate duplicates Z: 54 67.966 2.400 1.005 0.730 0.962 0.642 CB 1.639 54 residues pruned to eliminate duplicates Z: 45 65.305 2.430 0.999 0.753 0.955 0.614 CB 1.695 45 residues pruned to eliminate duplicates Z: 44 69.044 2.451 1.017 0.768 1.000 0.628 CB 1.680 44 residues pruned to eliminate duplicates Z: 30 69.266 2.521 1.247 0.802 0.966 0.517 CB 1.806 30 residues pruned to eliminate duplicates Z: 58 60.744 2.303 0.927 0.680 0.947 0.526 CB 1.621 58 residues pruned to eliminate duplicates Z: 55 73.032 2.382 1.093 0.717 1.000 0.537 CB 1.638 55 residues pruned to eliminate duplicates Z: 57 65.091 2.308 1.047 0.691 0.964 0.536 CB 1.603 57 residues pruned to eliminate duplicates Z: 57 66.693 2.330 1.034 0.716 0.964 0.607 CB 1.604 57 residues pruned to eliminate duplicates Z: 58 66.006 2.328 0.974 0.705 0.982 0.632 CB 1.606 58 residues pruned to eliminate duplicates Z: 54 64.177 2.351 0.958 0.727 0.962 0.472 CB 1.622 54 residues pruned to eliminate duplicates Z: 57 64.265 2.317 0.953 0.695 1.000 0.554 CB 1.588 57 residues pruned to eliminate duplicates Z: 57 58.411 2.327 0.880 0.683 0.946 0.607 CB 1.593 57 residues pruned to eliminate duplicates Z: 57 65.373 2.331 0.910 0.704 1.000 0.571 CB 1.630 57 residues pruned to eliminate duplicates Z: 56 65.518 2.343 1.026 0.703 0.945 0.473 CB 1.637 56 residues pruned to eliminate duplicates Z: 55 68.658 2.362 0.977 0.718 1.000 0.556 CB 1.643 55 residues pruned to eliminate duplicates Z: 56 69.402 2.352 1.059 0.724 0.982 0.673 CB 1.607 56 residues pruned to eliminate duplicates Z: 58 62.204 2.323 0.977 0.678 0.947 0.544 CB 1.607 58 residues pruned to eliminate duplicates Z: 59 61.610 2.319 0.879 0.691 0.966 0.569 CB 1.615 59 residues pruned to eliminate duplicates Z: 80 65.208 2.313 0.881 0.612 0.911 0.671 CB 1.663 80 residues pruned to eliminate duplicates Z: 59 59.342 2.337 0.903 0.606 0.983 0.690 CB 1.612 59 residues pruned to eliminate duplicates Z: 99 72.452 2.362 1.017 0.564 0.898 0.612 CB 1.607 99 residues pruned to eliminate duplicates Z: 57 63.543 2.320 0.948 0.706 0.964 0.643 CB 1.615 57 residues pruned to eliminate duplicates Z: 55 64.495 2.356 1.004 0.707 0.963 0.593 CB 1.600 55 residues pruned to eliminate duplicates Z: 54 67.101 2.384 1.135 0.722 0.925 0.566 CB 1.602 54 residues pruned to eliminate duplicates Z: 58 64.487 2.309 1.099 0.687 0.947 0.456 CB 1.568 58 residues pruned to eliminate duplicates Z: 80 74.897 2.352 1.062 0.634 0.949 0.494 CB 1.614 80 residues pruned to eliminate duplicates Z: 57 63.647 2.324 1.077 0.702 0.946 0.536 CB 1.549 57 residues pruned to eliminate duplicates Z: 56 61.445 2.333 0.986 0.716 0.945 0.436 CB 1.555 56 residues pruned to eliminate duplicates Z: 79 75.584 2.347 1.112 0.645 0.936 0.538 CB 1.611 79 residues pruned to eliminate duplicates Z: 57 58.534 2.321 0.969 0.680 0.929 0.464 CB 1.563 57 residues pruned to eliminate duplicates Z: 54 72.958 2.390 1.080 0.735 0.981 0.547 CB 1.663 54 residues pruned to eliminate duplicates Z: 56 61.667 2.340 0.954 0.703 0.945 0.436 CB 1.599 56 residues pruned to eliminate duplicates Z: 25 27.382 2.123 0.717 0.518 1.000 0.500 CB 1.505 25 residues pruned to eliminate duplicates Z: 56 66.308 2.344 1.021 0.723 0.964 0.600 CB 1.601 56 residues pruned to eliminate duplicates Z: 58 63.420 2.337 1.011 0.688 0.947 0.561 CB 1.587 58 residues pruned to eliminate duplicates Z: 57 63.080 2.320 0.994 0.692 0.964 0.482 CB 1.585 57 residues pruned to eliminate duplicates Z: 54 67.768 2.390 1.030 0.725 0.962 0.547 CB 1.627 54 residues pruned to eliminate duplicates Z: 26 28.960 2.178 0.846 0.580 0.960 0.520 CB 1.389 26 residues pruned to eliminate duplicates Z: 79 73.270 2.355 1.039 0.628 0.936 0.577 CB 1.636 79 residues pruned to eliminate duplicates Z: 54 65.807 2.378 1.019 0.719 0.943 0.491 CB 1.637 54 residues pruned to eliminate duplicates Z: 57 64.909 2.319 0.997 0.704 0.964 0.554 CB 1.613 57 residues pruned to eliminate duplicates Z: 55 64.572 2.361 0.980 0.722 0.944 0.630 CB 1.628 55 residues pruned to eliminate duplicates Z: 59 60.254 2.296 0.988 0.700 0.931 0.466 CB 1.552 59 residues pruned to eliminate duplicates Z: 56 66.265 2.341 1.054 0.712 0.982 0.600 CB 1.562 56 residues pruned to eliminate duplicates Z: 110 76.710 2.334 1.043 0.562 0.917 0.624 CB 1.581 110 residues pruned to eliminate duplicates Z: 78 76.744 2.382 1.007 0.649 0.948 0.688 CB 1.679 78 residues pruned to eliminate duplicates Z: 31 25.363 2.116 0.676 0.605 0.967 0.467 CB 1.223 31 residues pruned to eliminate duplicates Z: 84 69.058 2.313 1.007 0.608 0.952 0.530 CB 1.548 84 residues pruned to eliminate duplicates Z: 144 70.379 2.265 0.919 0.516 0.881 0.531 CB 1.513 144 residues pruned to eliminate duplicates Z: 79 78.378 2.364 1.079 0.640 0.962 0.603 CB 1.646 79 residues pruned to eliminate duplicates Z: 28 34.141 2.267 1.049 0.447 0.926 0.593 CB 1.614 28 residues pruned to eliminate duplicates Z: 50 47.020 2.284 0.951 0.543 0.959 0.531 CB 1.507 50 residues pruned to eliminate duplicates Z: 61 54.455 2.286 0.947 0.561 0.933 0.483 CB 1.595 61 residues pruned to eliminate duplicates Z: 24 36.989 2.377 1.053 0.492 0.913 0.609 CB 1.745 24 residues pruned to eliminate duplicates Z: 79 75.917 2.364 1.097 0.648 0.936 0.654 CB 1.614 79 residues pruned to eliminate duplicates Z: 79 75.215 2.363 1.037 0.643 0.936 0.564 CB 1.654 79 residues pruned to eliminate duplicates Z: 47 48.753 2.293 0.872 0.533 0.957 0.630 CB 1.695 47 residues pruned to eliminate duplicates Z: 24 40.424 2.391 1.170 0.517 0.913 0.696 CB 1.750 24 residues pruned to eliminate duplicates Z: 171 85.625 2.298 1.028 0.523 0.912 0.565 CB 1.511 170 residues pruned to eliminate duplicates Z: 9 12.808 2.140 0.849 0.342 0.875 0.625 N 1.553 9 residues pruned to eliminate duplicates Z: 78 77.248 2.363 1.121 0.637 0.948 0.636 CB 1.630 78 residues pruned to eliminate duplicates Z: 78 78.530 2.363 1.083 0.647 0.961 0.584 CB 1.650 78 residues pruned to eliminate duplicates Z: 84 70.368 2.334 0.966 0.618 0.928 0.602 CB 1.623 84 residues pruned to eliminate duplicates Z: 26 36.435 2.284 1.160 0.491 0.880 0.640 CB 1.693 26 residues pruned to eliminate duplicates Z: 24 39.594 2.369 1.145 0.511 0.913 0.696 CB 1.759 24 residues pruned to eliminate duplicates Z: 78 77.170 2.371 1.056 0.647 0.948 0.636 CB 1.659 78 residues pruned to eliminate duplicates Z: 79 77.998 2.336 1.079 0.658 0.974 0.526 CB 1.612 79 residues pruned to eliminate duplicates Z: 76 78.990 2.391 1.089 0.647 0.960 0.533 CB 1.658 76 residues pruned to eliminate duplicates Z: 24 40.047 2.353 1.121 0.493 0.957 0.739 CB 1.761 24 residues pruned to eliminate duplicates Z: 87 71.997 2.337 0.994 0.610 0.930 0.523 CB 1.614 87 residues pruned to eliminate duplicates Z: 23 41.919 2.394 1.085 0.519 0.955 0.773 CB 1.842 23 residues pruned to eliminate duplicates Z: 9 7.917 1.922 0.365 0.365 1.000 0.375 CB 1.234 9 residues pruned to eliminate duplicates Z: 80 48.986 2.289 0.900 0.427 0.886 0.544 CB 1.543 80 residues pruned to eliminate duplicates Z: 57 37.124 2.296 0.898 0.475 0.821 0.607 CB 1.422 57 residues pruned to eliminate duplicates Z: 8 9.340 1.927 0.950 0.303 0.857 0.143 CA 1.365 8 residues pruned to eliminate duplicates Z: 32 33.167 2.331 1.169 0.416 0.871 0.581 CB 1.477 32 residues pruned to eliminate duplicates Z: 46 36.103 2.288 0.973 0.439 0.889 0.578 CB 1.428 46 residues pruned to eliminate duplicates Z: 58 34.891 2.240 0.943 0.419 0.807 0.544 CB 1.432 58 residues pruned to eliminate duplicates Z: 32 33.927 2.332 1.148 0.421 0.903 0.645 CB 1.462 32 residues pruned to eliminate duplicates Z: 47 34.187 2.264 1.059 0.448 0.826 0.609 CB 1.381 47 residues pruned to eliminate duplicates Z: 57 39.603 2.314 0.927 0.458 0.839 0.571 CB 1.477 57 residues pruned to eliminate duplicates Z: 81 44.776 2.276 0.839 0.417 0.887 0.562 CB 1.470 81 residues pruned to eliminate duplicates Z: 33 35.206 2.295 1.041 0.451 0.938 0.625 CB 1.490 33 residues pruned to eliminate duplicates Z: 32 39.671 2.319 1.145 0.498 0.935 0.645 CB 1.535 32 residues pruned to eliminate duplicates Z: 58 41.876 2.293 0.941 0.488 0.860 0.579 CB 1.467 58 residues pruned to eliminate duplicates Z: 58 37.265 2.255 0.853 0.432 0.860 0.579 CB 1.474 58 residues pruned to eliminate duplicates Z: 53 39.713 2.297 0.957 0.477 0.885 0.615 CB 1.417 53 residues pruned to eliminate duplicates Z: 57 43.634 2.292 0.984 0.470 0.875 0.625 CB 1.511 57 residues pruned to eliminate duplicates Z: 55 37.510 2.264 0.938 0.447 0.870 0.574 CB 1.411 55 residues pruned to eliminate duplicates Z: 31 22.696 2.074 0.719 0.488 0.867 0.567 CB 1.358 31 residues pruned to eliminate duplicates Z: 23 31.892 2.340 1.126 0.470 0.909 0.773 CB 1.550 23 residues pruned to eliminate duplicates Z: 52 36.851 2.274 0.921 0.440 0.863 0.667 CB 1.457 52 residues pruned to eliminate duplicates Z: 60 38.792 2.214 0.955 0.460 0.881 0.559 CB 1.379 60 residues pruned to eliminate duplicates Z: 41 31.508 2.229 0.759 0.513 0.875 0.600 CB 1.434 41 residues pruned to eliminate duplicates Z: 74 42.695 2.151 0.924 0.439 0.863 0.589 CB 1.490 74 residues pruned to eliminate duplicates Z: 29 23.877 2.163 0.721 0.468 0.893 0.643 CB 1.402 29 residues pruned to eliminate duplicates Z: 136 80.586 2.330 0.999 0.555 0.904 0.607 CB 1.561 136 residues pruned to eliminate duplicates Z: 60 41.199 2.272 1.004 0.438 0.898 0.576 CB 1.398 60 residues pruned to eliminate duplicates Z: 35 27.688 2.195 0.900 0.501 0.824 0.618 CB 1.381 35 residues pruned to eliminate duplicates Z: 57 44.894 2.307 1.050 0.477 0.857 0.607 CB 1.515 57 residues pruned to eliminate duplicates Z: 57 45.126 2.301 1.005 0.456 0.911 0.571 CB 1.501 57 residues pruned to eliminate duplicates Z: 101 50.062 2.263 0.843 0.411 0.890 0.550 CB 1.481 21 residues pruned to eliminate duplicates Z: 6 2.280 1.829 0.840 0.431 0.800 0.400 CB 0.407 6 residues pruned to eliminate duplicates Z: 59 40.078 2.283 0.975 0.485 0.828 0.707 CB 1.431 59 residues pruned to eliminate duplicates Z: 53 40.830 2.249 1.008 0.471 0.885 0.558 CB 1.460 61 residues pruned to eliminate duplicates Z: 7 7.527 1.575 0.446 0.468 1.000 0.833 N 1.395 7 residues pruned to eliminate duplicates Z: 58 41.511 2.252 1.041 0.487 0.860 0.614 CB 1.410 58 residues pruned to eliminate duplicates Z: 37 22.133 2.127 0.559 0.406 0.833 0.500 CB 1.474 37 residues pruned to eliminate duplicates Z: 58 39.568 2.258 1.021 0.441 0.842 0.526 CB 1.450 58 residues pruned to eliminate duplicates Z: 58 42.115 2.279 0.961 0.471 0.895 0.649 CB 1.437 58 residues pruned to eliminate duplicates Z: 58 37.842 2.248 0.937 0.457 0.842 0.579 CB 1.428 58 residues pruned to eliminate duplicates Z: 17 29.237 2.341 0.809 0.624 0.938 0.688 CB 1.638 17 residues pruned to eliminate duplicates Z: 12 17.780 2.267 0.763 0.523 0.727 0.364 CA 1.802 12 residues pruned to eliminate duplicates Z: 27 27.685 2.123 0.824 0.361 0.923 0.462 CA 1.764 27 residues pruned to eliminate duplicates Z: 82 48.680 2.266 0.958 0.431 0.889 0.617 CB 1.473 82 residues pruned to eliminate duplicates Z: 11 21.459 2.384 0.528 0.592 1.000 0.700 CA 1.707 11 residues pruned to eliminate duplicates Z: 6 6.711 2.158 0.712 0.455 0.800 0.600 CB 1.063 6 residues pruned to eliminate duplicates Z: 58 43.963 2.298 0.994 0.481 0.895 0.614 CB 1.448 58 residues pruned to eliminate duplicates Z: 113 48.495 2.229 0.877 0.400 0.866 0.562 CB 1.405 113 residues pruned to eliminate duplicates 191 residues left after pruning, divided into chains as follows: A: 31 B: 160 CC for partial structure against native data = 43.25 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.680, Connect. = 0.770 for dens.mod. cycle 1 = 0.300, Contrast = 0.795, Connect. = 0.800 for dens.mod. cycle 2 = 0.300, Contrast = 0.963, Connect. = 0.824 for dens.mod. cycle 3 = 0.300, Contrast = 0.998, Connect. = 0.827 for dens.mod. cycle 4 = 0.300, Contrast = 1.025, Connect. = 0.828 for dens.mod. cycle 5 = 0.300, Contrast = 1.036, Connect. = 0.830 for dens.mod. cycle 6 = 0.300, Contrast = 1.047, Connect. = 0.831 for dens.mod. cycle 7 = 0.300, Contrast = 1.050, Connect. = 0.832 for dens.mod. cycle 8 = 0.300, Contrast = 1.054, Connect. = 0.832 for dens.mod. cycle 9 TimeTaking 114.88