null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:09:55 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: ./2hq7-2.0-parrot-mrncs/2hq7-2.0-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2hq7-2.0-parrot-mrncs/2hq7-2.0-parrot-mrncs.ins Phases from ./2hq7-2.0-parrot-mrncs/2hq7-2.0-parrot-mrncs.phi Native data from ./2hq7-2.0-parrot-mrncs/2hq7-2.0-parrot-mrncs.hkl Listing output to ./2hq7-2.0-parrot-mrncs/2hq7-2.0-parrot-mrncs.lst Phases output to ./2hq7-2.0-parrot-mrncs/2hq7-2.0-parrot-mrncs.phs Poly-Ala trace output to ./2hq7-2.0-parrot-mrncs/2hq7-2.0-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 1 2 1 Allowed origin shift code: 3 19228 Reflections read from file ./2hq7-2.0-parrot-mrncs/2hq7-2.0-parrot-mrncs.phi 19228 Reflections read from file ./2hq7-2.0-parrot-mrncs/2hq7-2.0-parrot-mrncs.hkl 19228 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000074h^2 -0.000724k^2 +0.000087l^2 +0.000000kl -0.000001hl +0.000000hk 40 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 64 x 73 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.660 = 0.300, Contrast = 0.333, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.401, Connect. = 0.695 for dens.mod. cycle 2 = 0.300, Contrast = 0.496, Connect. = 0.729 for dens.mod. cycle 3 = 0.300, Contrast = 0.523, Connect. = 0.739 for dens.mod. cycle 4 = 0.300, Contrast = 0.538, Connect. = 0.746 for dens.mod. cycle 5 = 0.300, Contrast = 0.547, Connect. = 0.749 for dens.mod. cycle 6 = 0.300, Contrast = 0.553, Connect. = 0.753 for dens.mod. cycle 7 = 0.300, Contrast = 0.557, Connect. = 0.755 for dens.mod. cycle 8 = 0.300, Contrast = 0.560, Connect. = 0.756 for dens.mod. cycle 9 = 0.300, Contrast = 0.562, Connect. = 0.758 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1114 peaks > 0.5 sigma used to seed fragment search Space for about 311 unique residues taking solvent into account 280 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 14.840 2.032 0.511 0.854 0.889 0.556 CA 1.339 B: 30 25.684 1.941 0.968 0.561 0.897 0.586 CB 1.312 C: 23 26.190 2.044 0.933 0.465 0.955 0.727 CB 1.534 D: 7 7.515 1.880 0.796 0.412 0.667 0.500 CA 1.495 E: 9 8.317 1.819 0.876 0.623 0.875 0.750 CB 0.877 F: 68 38.259 1.958 0.674 0.595 0.970 0.701 CB 1.342 G: 26 27.205 1.951 1.083 0.615 0.920 0.640 CB 1.305 25 residues pruned to eliminate duplicates H: 19 21.935 2.018 0.949 0.459 0.944 0.667 CB 1.451 19 residues pruned to eliminate duplicates I: 45 36.276 2.040 0.824 0.574 0.977 0.591 CB 1.401 31 residues pruned to eliminate duplicates J: 31 24.327 1.921 0.811 0.468 0.967 0.600 CB 1.365 22 residues pruned to eliminate duplicates K: 54 28.808 1.908 0.745 0.500 0.887 0.566 CB 1.340 17 residues pruned to eliminate duplicates L: 9 17.227 2.093 0.415 0.890 1.000 0.625 CA 1.480 9 residues pruned to eliminate duplicates M: 31 26.410 1.960 0.797 0.583 0.967 0.600 CB 1.308 31 residues pruned to eliminate duplicates N: 23 16.172 1.946 0.647 0.530 0.909 0.636 CB 1.150 23 residues pruned to eliminate duplicates O: 60 33.335 1.978 0.800 0.507 0.915 0.610 CB 1.322 60 residues pruned to eliminate duplicates P: 10 15.980 2.044 0.360 0.854 1.000 0.667 CA 1.415 10 residues pruned to eliminate duplicates Q: 23 31.398 2.086 1.029 0.607 1.000 0.909 CA 1.429 7 residues pruned to eliminate duplicates R: 30 26.739 1.987 0.748 0.591 0.966 0.690 CA 1.357 30 residues pruned to eliminate duplicates S: 29 32.527 2.005 0.912 0.611 0.964 0.786 CA 1.496 29 residues pruned to eliminate duplicates T: 32 24.581 1.918 0.870 0.460 0.935 0.645 CB 1.371 32 residues pruned to eliminate duplicates U: 10 22.673 2.055 1.087 0.913 1.000 0.889 CA 1.247 10 residues pruned to eliminate duplicates V: 29 18.578 1.898 0.655 0.487 0.929 0.500 CB 1.219 29 residues pruned to eliminate duplicates W: 14 11.886 1.859 1.145 0.395 0.846 0.615 CB 1.091 14 residues pruned to eliminate duplicates X: 29 36.097 2.064 1.007 0.608 1.000 0.607 CB 1.486 29 residues pruned to eliminate duplicates Y: 10 17.433 2.088 0.586 0.885 1.000 0.556 CA 1.267 10 residues pruned to eliminate duplicates Z: 15 13.588 1.958 0.745 0.503 0.786 0.643 CA 1.349 15 residues pruned to eliminate duplicates Z: 8 12.112 1.800 0.956 0.480 0.857 0.429 O 1.548 8 residues pruned to eliminate duplicates Z: 22 20.133 1.931 0.899 0.537 0.952 0.571 CB 1.213 21 residues pruned to eliminate duplicates Z: 30 23.145 1.924 0.790 0.494 0.966 0.586 CB 1.301 32 residues pruned to eliminate duplicates Z: 63 33.355 1.932 0.718 0.554 0.919 0.629 CB 1.318 63 residues pruned to eliminate duplicates Z: 16 12.467 1.815 0.754 0.560 1.000 0.733 CB 0.954 Z: 23 21.572 2.008 0.896 0.443 0.909 0.591 CB 1.409 23 residues pruned to eliminate duplicates Z: 7 7.940 1.816 0.555 0.437 1.000 0.833 CB 1.225 Z: 11 19.380 2.007 0.805 0.894 1.000 1.000 CA 1.213 12 residues pruned to eliminate duplicates Z: 10 17.050 1.985 0.697 0.885 1.000 0.667 CA 1.219 10 residues pruned to eliminate duplicates Z: 9 14.514 2.053 0.348 0.906 1.000 1.000 CA 1.319 9 residues pruned to eliminate duplicates Z: 14 14.600 2.070 0.384 0.590 1.000 0.769 CB 1.297 14 residues pruned to eliminate duplicates Z: 8 5.538 1.629 0.462 0.420 0.857 0.571 CA 1.114 Z: 37 20.183 1.845 0.764 0.408 0.944 0.528 CB 1.205 37 residues pruned to eliminate duplicates Z: 13 15.860 1.689 0.628 0.872 1.000 0.500 CA 1.214 13 residues pruned to eliminate duplicates Z: 54 27.134 1.985 0.729 0.467 0.906 0.642 CB 1.241 53 residues pruned to eliminate duplicates Z: 57 30.270 1.986 0.788 0.509 0.929 0.625 CB 1.215 57 residues pruned to eliminate duplicates Z: 17 20.655 2.036 0.878 0.568 0.938 0.750 CA 1.348 17 residues pruned to eliminate duplicates Z: 20 13.494 1.831 0.382 0.645 0.947 0.737 CB 1.128 20 residues pruned to eliminate duplicates Z: 44 25.724 1.938 0.787 0.530 0.930 0.674 CB 1.182 44 residues pruned to eliminate duplicates Z: 14 8.550 1.648 0.830 0.546 0.923 0.769 CB 0.814 14 residues pruned to eliminate duplicates Z: 17 21.223 1.952 1.000 0.510 0.875 0.625 CB 1.538 17 residues pruned to eliminate duplicates Z: 11 9.098 1.719 0.321 0.860 0.900 0.700 CB 1.034 11 residues pruned to eliminate duplicates Z: 10 20.263 1.974 0.764 0.860 1.000 0.667 CA 1.426 10 residues pruned to eliminate duplicates Z: 63 32.955 1.972 0.604 0.569 0.935 0.661 CB 1.323 63 residues pruned to eliminate duplicates Z: 6 13.622 1.934 0.614 0.885 1.000 0.800 CA 1.409 6 residues pruned to eliminate duplicates Z: 11 11.585 1.719 0.418 0.892 1.000 0.800 CB 1.080 11 residues pruned to eliminate duplicates Z: 10 17.464 1.907 0.570 0.874 1.000 0.667 CA 1.414 10 residues pruned to eliminate duplicates Z: 30 17.093 1.791 0.579 0.550 0.966 0.655 CB 1.107 27 residues pruned to eliminate duplicates Z: 23 15.623 1.812 0.569 0.635 0.909 0.636 CB 1.135 23 residues pruned to eliminate duplicates Z: 49 24.722 1.933 0.715 0.474 0.896 0.688 CB 1.234 49 residues pruned to eliminate duplicates Z: 11 18.231 1.857 0.608 0.910 1.000 0.600 CB 1.369 11 residues pruned to eliminate duplicates Z: 45 38.350 2.050 0.844 0.573 0.977 0.636 CB 1.459 46 residues pruned to eliminate duplicates Z: 9 14.693 2.069 0.421 0.874 1.000 0.875 CA 1.286 9 residues pruned to eliminate duplicates Z: 19 18.603 1.918 0.983 0.508 0.833 0.722 CA 1.373 19 residues pruned to eliminate duplicates Z: 21 18.664 1.821 0.732 0.516 0.900 0.600 CB 1.447 21 residues pruned to eliminate duplicates Z: 25 25.396 2.098 0.812 0.577 0.833 0.708 CA 1.519 32 residues pruned to eliminate duplicates Z: 10 15.437 1.904 0.353 0.854 1.000 0.556 CA 1.476 10 residues pruned to eliminate duplicates Z: 48 31.564 2.028 0.790 0.553 0.936 0.638 CB 1.286 48 residues pruned to eliminate duplicates Z: 27 27.532 1.953 0.878 0.602 0.962 0.731 CA 1.389 27 residues pruned to eliminate duplicates Z: 11 19.579 1.861 0.749 0.887 1.000 0.800 CA 1.372 11 residues pruned to eliminate duplicates Z: 51 25.909 1.924 0.657 0.530 0.900 0.580 CB 1.240 51 residues pruned to eliminate duplicates Z: 11 15.744 1.843 0.384 0.912 1.000 0.800 CA 1.382 11 residues pruned to eliminate duplicates Z: 10 17.377 1.975 0.492 0.920 1.000 0.889 CA 1.385 10 residues pruned to eliminate duplicates Z: 17 18.624 2.049 0.746 0.543 0.938 0.812 CB 1.331 17 residues pruned to eliminate duplicates Z: 11 12.956 2.012 0.805 0.434 0.900 0.600 CB 1.342 11 residues pruned to eliminate duplicates Z: 30 31.296 2.006 0.830 0.611 1.000 0.724 CA 1.425 30 residues pruned to eliminate duplicates Z: 9 14.326 2.080 0.310 0.826 1.000 0.625 CA 1.401 9 residues pruned to eliminate duplicates Z: 23 31.321 2.104 0.909 0.619 1.000 0.682 CA 1.486 24 residues pruned to eliminate duplicates Z: 9 14.891 1.833 0.749 0.868 1.000 0.750 CB 1.200 9 residues pruned to eliminate duplicates Z: 11 19.184 1.852 0.604 0.928 1.000 1.000 CA 1.430 11 residues pruned to eliminate duplicates Z: 28 31.202 2.000 0.897 0.641 1.000 0.704 CB 1.387 28 residues pruned to eliminate duplicates Z: 6 2.974 1.560 0.320 0.532 0.600 0.600 C 1.043 Z: 10 16.337 1.799 0.801 0.900 1.000 0.778 CB 1.201 10 residues pruned to eliminate duplicates Z: 7 4.660 1.628 0.488 0.399 0.667 0.500 CB 1.310 7 residues pruned to eliminate duplicates Z: 9 12.853 2.093 0.200 0.801 0.875 0.875 CA 1.589 9 residues pruned to eliminate duplicates Z: 9 7.255 1.698 0.632 0.456 1.000 0.750 CB 0.968 9 residues pruned to eliminate duplicates Z: 16 16.051 2.048 0.576 0.583 0.867 0.600 CB 1.368 16 residues pruned to eliminate duplicates Z: 15 9.391 1.913 0.558 0.301 0.929 0.571 CB 1.132 15 residues pruned to eliminate duplicates Z: 21 15.330 1.899 0.856 0.434 0.850 0.650 CA 1.226 21 residues pruned to eliminate duplicates Z: 6 6.783 1.706 0.899 0.629 0.800 0.600 CB 1.037 6 residues pruned to eliminate duplicates Z: 31 29.526 2.046 0.798 0.597 0.967 0.700 CB 1.381 31 residues pruned to eliminate duplicates Z: 19 17.992 1.919 0.767 0.478 0.944 0.722 CA 1.355 19 residues pruned to eliminate duplicates Z: 10 10.709 1.922 0.597 0.563 0.889 0.778 CB 1.231 10 residues pruned to eliminate duplicates Z: 27 23.364 1.931 0.699 0.569 0.962 0.615 CB 1.359 27 residues pruned to eliminate duplicates Z: 32 28.279 1.995 0.837 0.577 0.935 0.516 CA 1.376 32 residues pruned to eliminate duplicates Z: 9 19.617 2.000 0.689 0.901 1.000 0.625 CA 1.465 9 residues pruned to eliminate duplicates Z: 8 15.109 2.099 0.185 0.895 1.000 1.000 CB 1.646 8 residues pruned to eliminate duplicates Z: 10 8.252 1.633 0.922 0.480 0.778 0.778 CA 1.150 10 residues pruned to eliminate duplicates Z: 8 10.399 1.832 0.250 0.895 1.000 0.429 CB 1.230 8 residues pruned to eliminate duplicates Z: 10 12.297 1.804 0.479 0.914 1.000 0.889 CA 1.086 10 residues pruned to eliminate duplicates Z: 6 8.146 1.677 0.818 0.580 0.800 0.600 CA 1.383 6 residues pruned to eliminate duplicates Z: 7 8.095 1.694 0.550 0.532 1.000 0.667 CB 1.220 7 residues pruned to eliminate duplicates Z: 22 22.300 1.985 0.949 0.549 0.952 0.667 CB 1.260 22 residues pruned to eliminate duplicates Z: 14 8.160 1.647 0.507 0.479 0.846 0.462 CB 1.100 Z: 7 5.493 1.575 0.641 0.721 0.833 0.833 CA 0.853 7 residues pruned to eliminate duplicates Z: 30 25.460 1.968 0.567 0.617 0.966 0.759 CA 1.421 30 residues pruned to eliminate duplicates Z: 26 22.694 1.912 0.923 0.596 0.920 0.560 CA 1.224 26 residues pruned to eliminate duplicates Z: 7 7.754 1.917 0.372 0.621 0.833 0.667 CB 1.289 7 residues pruned to eliminate duplicates Z: 33 28.719 1.984 0.763 0.564 0.969 0.719 CB 1.408 33 residues pruned to eliminate duplicates Z: 10 7.168 1.797 0.724 0.544 0.889 0.778 CB 0.830 10 residues pruned to eliminate duplicates Z: 14 18.171 2.027 0.574 0.559 1.000 0.846 CA 1.492 14 residues pruned to eliminate duplicates Z: 29 21.119 1.990 0.707 0.469 0.893 0.536 CB 1.359 29 residues pruned to eliminate duplicates Z: 15 15.187 1.813 0.799 0.571 0.857 0.643 CA 1.356 15 residues pruned to eliminate duplicates Z: 10 12.227 1.807 0.567 0.925 0.889 0.778 CB 1.137 10 residues pruned to eliminate duplicates Z: 11 10.075 1.682 0.328 0.887 0.900 0.600 CB 1.143 11 residues pruned to eliminate duplicates Z: 7 6.543 1.840 0.391 0.467 0.833 0.500 CA 1.295 7 residues pruned to eliminate duplicates Z: 26 14.512 1.739 0.790 0.391 0.760 0.640 N 1.377 26 residues pruned to eliminate duplicates Z: 18 22.909 1.952 0.830 0.510 0.941 0.647 CA 1.636 17 residues pruned to eliminate duplicates Z: 8 18.150 2.127 0.864 0.743 1.000 0.857 CA 1.391 8 residues pruned to eliminate duplicates Z: 21 15.258 2.024 0.505 0.499 0.850 0.550 CB 1.319 21 residues pruned to eliminate duplicates Z: 37 14.367 1.866 0.383 0.538 0.806 0.611 CB 1.110 37 residues pruned to eliminate duplicates Z: 10 22.952 1.978 0.906 0.922 1.000 0.667 CA 1.427 10 residues pruned to eliminate duplicates Z: 11 17.943 1.880 0.809 0.834 0.900 0.800 CA 1.389 11 residues pruned to eliminate duplicates Z: 10 10.264 1.781 0.184 0.897 1.000 0.889 CB 1.161 10 residues pruned to eliminate duplicates Z: 10 8.361 1.735 0.227 0.869 0.889 0.778 CB 1.075 10 residues pruned to eliminate duplicates Z: 64 31.623 1.964 0.653 0.553 0.905 0.714 CB 1.287 64 residues pruned to eliminate duplicates Z: 15 13.765 1.793 0.505 0.513 1.000 0.571 CA 1.346 15 residues pruned to eliminate duplicates Z: 50 32.720 2.011 0.687 0.606 0.918 0.735 CB 1.356 50 residues pruned to eliminate duplicates Z: 16 9.199 1.686 0.703 0.635 0.933 0.867 CB 0.781 8 residues pruned to eliminate duplicates Z: 7 6.097 1.588 0.441 0.783 0.833 0.667 CA 1.017 Z: 10 13.594 1.827 0.593 0.887 1.000 0.667 CA 1.123 10 residues pruned to eliminate duplicates Z: 30 34.788 2.037 0.865 0.647 1.000 0.793 CB 1.483 30 residues pruned to eliminate duplicates Z: 12 8.307 1.640 0.072 0.885 1.000 0.727 CB 1.029 12 residues pruned to eliminate duplicates Z: 10 15.226 1.995 0.838 0.575 1.000 0.889 CA 1.287 10 residues pruned to eliminate duplicates Z: 10 6.314 1.490 0.564 0.455 0.778 0.667 C 1.215 6 residues pruned to eliminate duplicates Z: 17 11.350 1.655 0.519 0.499 1.000 0.625 CB 1.130 18 residues pruned to eliminate duplicates Z: 7 4.093 1.649 0.554 0.379 0.833 0.667 CB 0.889 Z: 11 8.405 1.642 0.097 0.873 0.900 0.900 CB 1.193 11 residues pruned to eliminate duplicates Z: 60 25.336 1.871 0.734 0.454 0.898 0.576 CB 1.187 60 residues pruned to eliminate duplicates Z: 8 4.825 1.516 0.542 0.448 0.857 0.429 CB 0.960 Z: 12 4.819 1.532 0.380 0.405 0.909 0.455 CB 0.836 Z: 11 14.838 1.871 0.406 0.800 1.000 0.600 CA 1.372 11 residues pruned to eliminate duplicates Z: 47 31.041 2.018 0.804 0.551 0.891 0.674 CB 1.342 47 residues pruned to eliminate duplicates Z: 11 16.544 1.877 0.641 0.842 1.000 0.500 CA 1.266 11 residues pruned to eliminate duplicates Z: 11 7.478 1.697 0.837 0.350 0.800 0.400 CB 1.115 11 residues pruned to eliminate duplicates Z: 7 5.604 1.474 0.278 0.614 1.000 0.833 CA 1.090 7 residues pruned to eliminate duplicates Z: 21 12.411 1.815 0.563 0.330 0.900 0.450 CB 1.309 21 residues pruned to eliminate duplicates Z: 22 19.150 1.947 0.817 0.515 0.905 0.619 CB 1.287 22 residues pruned to eliminate duplicates Z: 7 3.569 1.541 0.517 0.582 0.667 0.667 CA 0.864 7 residues pruned to eliminate duplicates Z: 10 11.017 1.786 0.259 0.841 1.000 0.778 CB 1.218 10 residues pruned to eliminate duplicates Z: 26 25.730 2.074 0.962 0.567 0.960 0.680 CB 1.234 26 residues pruned to eliminate duplicates Z: 10 17.649 1.923 0.862 0.866 0.889 0.778 CB 1.354 10 residues pruned to eliminate duplicates Z: 49 28.334 1.978 0.662 0.530 0.917 0.562 CB 1.318 49 residues pruned to eliminate duplicates Z: 9 10.477 1.731 0.384 0.905 1.000 1.000 CA 1.101 9 residues pruned to eliminate duplicates Z: 6 15.839 1.811 0.931 0.813 1.000 1.000 C 1.542 7 residues pruned to eliminate duplicates Z: 9 6.655 1.816 0.087 0.694 1.000 0.875 CB 0.998 8 residues pruned to eliminate duplicates Z: 28 36.612 2.065 0.922 0.654 1.000 0.815 CB 1.538 28 residues pruned to eliminate duplicates Z: 6 3.354 1.683 0.117 0.325 0.800 0.400 CA 1.210 6 residues pruned to eliminate duplicates Z: 8 7.350 1.367 0.378 0.816 1.000 0.714 CB 1.121 6 residues pruned to eliminate duplicates Z: 10 15.416 1.974 0.495 0.871 1.000 0.667 CA 1.270 11 residues pruned to eliminate duplicates Z: 10 7.966 1.725 0.247 0.866 0.778 0.444 CB 1.161 10 residues pruned to eliminate duplicates Z: 11 19.679 1.958 0.935 0.658 1.000 0.900 CA 1.417 11 residues pruned to eliminate duplicates Z: 13 7.131 1.618 0.282 0.384 0.917 0.583 CB 1.225 13 residues pruned to eliminate duplicates Z: 6 4.579 1.337 0.741 0.751 1.000 0.800 CB 0.703 6 residues pruned to eliminate duplicates Z: 30 29.985 2.001 0.761 0.631 0.966 0.759 CA 1.448 30 residues pruned to eliminate duplicates Z: 50 18.367 1.915 0.359 0.481 0.837 0.551 CB 1.228 50 residues pruned to eliminate duplicates Z: 10 5.726 1.699 0.071 0.853 0.778 0.444 CB 0.997 10 residues pruned to eliminate duplicates Z: 16 18.554 1.961 0.922 0.495 1.000 0.733 CB 1.277 16 residues pruned to eliminate duplicates Z: 14 4.968 1.544 0.245 0.308 0.769 0.462 CB 1.154 14 residues pruned to eliminate duplicates Z: 23 16.568 1.915 0.740 0.487 0.955 0.636 CB 1.125 23 residues pruned to eliminate duplicates Z: 7 11.564 1.716 1.257 0.641 0.833 0.833 CA 1.282 7 residues pruned to eliminate duplicates Z: 29 25.866 1.898 0.914 0.484 0.964 0.607 CB 1.418 29 residues pruned to eliminate duplicates Z: 6 4.018 1.718 0.237 0.257 1.000 1.000 O 1.118 6 residues pruned to eliminate duplicates Z: 9 12.318 1.729 0.737 0.852 1.000 0.750 CB 1.073 9 residues pruned to eliminate duplicates Z: 15 24.365 1.911 1.088 0.667 1.000 0.857 CA 1.399 15 residues pruned to eliminate duplicates Z: 22 21.895 1.913 0.811 0.622 0.952 0.857 CB 1.291 22 residues pruned to eliminate duplicates Z: 32 24.730 1.916 0.858 0.519 0.935 0.581 CB 1.308 32 residues pruned to eliminate duplicates Z: 36 25.596 1.937 0.817 0.484 0.914 0.600 CB 1.366 35 residues pruned to eliminate duplicates Z: 9 21.288 2.087 0.882 0.910 1.000 0.750 CA 1.359 9 residues pruned to eliminate duplicates Z: 47 33.965 1.978 0.832 0.545 0.935 0.717 CB 1.415 47 residues pruned to eliminate duplicates Z: 6 3.640 1.466 0.021 0.814 1.000 0.600 CB 0.828 6 residues pruned to eliminate duplicates Z: 64 34.588 1.998 0.722 0.525 0.952 0.619 CB 1.298 64 residues pruned to eliminate duplicates Z: 7 6.563 1.609 0.421 0.553 1.000 0.667 CB 1.113 7 residues pruned to eliminate duplicates Z: 6 2.842 1.492 0.022 0.411 0.800 0.400 N 1.144 Z: 8 4.053 1.749 0.915 0.317 0.571 0.571 CB 0.980 8 residues pruned to eliminate duplicates Z: 6 2.701 1.526 0.431 0.682 1.000 1.000 CB 0.468 Z: 11 9.050 1.677 0.082 0.898 1.000 0.900 CB 1.129 11 residues pruned to eliminate duplicates Z: 9 12.080 1.954 0.322 0.884 1.000 0.750 CA 1.195 9 residues pruned to eliminate duplicates Z: 27 20.484 1.844 0.891 0.570 0.923 0.500 CB 1.167 27 residues pruned to eliminate duplicates Z: 9 5.302 1.569 0.572 0.385 0.875 0.500 CB 0.982 9 residues pruned to eliminate duplicates Z: 25 16.090 1.878 0.778 0.419 0.917 0.625 CB 1.168 25 residues pruned to eliminate duplicates Z: 21 17.583 1.906 0.698 0.506 0.950 0.600 CB 1.271 21 residues pruned to eliminate duplicates Z: 8 4.349 1.441 0.887 0.333 0.857 0.571 CA 0.847 8 residues pruned to eliminate duplicates Z: 10 5.556 1.652 0.345 0.634 0.889 0.667 CB 0.827 10 residues pruned to eliminate duplicates Z: 27 24.376 1.849 0.721 0.630 1.000 0.615 CB 1.330 27 residues pruned to eliminate duplicates Z: 10 9.745 1.853 0.524 0.771 0.667 0.444 CA 1.357 10 residues pruned to eliminate duplicates Z: 17 15.205 1.824 0.664 0.495 0.938 0.625 CA 1.342 17 residues pruned to eliminate duplicates Z: 8 6.334 1.646 0.696 0.555 0.857 0.571 CB 0.948 Z: 47 28.799 1.893 0.804 0.490 0.935 0.652 CB 1.344 47 residues pruned to eliminate duplicates 256 residues left after pruning, divided into chains as follows: A: 67 B: 65 C: 23 D: 39 E: 62 CC for partial structure against native data = 44.67 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.387, Connect. = 0.697 for dens.mod. cycle 1 = 0.300, Contrast = 0.439, Connect. = 0.724 for dens.mod. cycle 2 = 0.300, Contrast = 0.527, Connect. = 0.753 for dens.mod. cycle 3 = 0.300, Contrast = 0.534, Connect. = 0.754 for dens.mod. cycle 4 = 0.300, Contrast = 0.545, Connect. = 0.756 for dens.mod. cycle 5 = 0.300, Contrast = 0.548, Connect. = 0.758 for dens.mod. cycle 6 = 0.300, Contrast = 0.554, Connect. = 0.759 for dens.mod. cycle 7 = 0.300, Contrast = 0.557, Connect. = 0.760 for dens.mod. cycle 8 = 0.300, Contrast = 0.560, Connect. = 0.761 for dens.mod. cycle 9 = 0.300, Contrast = 0.561, Connect. = 0.762 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1134 peaks > 0.5 sigma used to seed fragment search Space for about 311 unique residues taking solvent into account 292 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 55 39.498 2.113 0.834 0.567 0.944 0.648 CB 1.376 B: 31 22.506 1.954 0.620 0.619 0.933 0.700 CB 1.243 31 residues pruned to eliminate duplicates C: 9 15.167 2.221 0.432 0.873 0.875 0.625 CA 1.403 D: 10 23.896 2.197 0.720 0.889 1.000 0.667 CA 1.517 E: 10 22.460 2.165 0.725 0.901 1.000 1.000 CA 1.430 10 residues pruned to eliminate duplicates F: 45 31.599 2.050 0.723 0.548 0.909 0.682 CB 1.415 45 residues pruned to eliminate duplicates G: 11 20.242 2.022 0.653 0.853 1.000 0.900 CA 1.416 11 residues pruned to eliminate duplicates H: 12 22.247 1.928 0.738 0.868 1.000 0.727 CA 1.463 11 residues pruned to eliminate duplicates I: 11 19.089 2.102 0.464 0.884 1.000 0.800 CA 1.417 11 residues pruned to eliminate duplicates J: 8 6.990 1.721 0.855 0.380 0.714 0.429 N 1.316 K: 28 33.459 2.054 0.946 0.642 0.963 0.815 CA 1.465 27 residues pruned to eliminate duplicates L: 23 29.067 2.186 0.773 0.595 0.955 0.818 CA 1.530 12 residues pruned to eliminate duplicates M: 40 24.053 1.955 0.695 0.466 0.897 0.615 CB 1.341 N: 25 24.383 2.088 0.726 0.494 0.958 0.625 CA 1.450 25 residues pruned to eliminate duplicates O: 31 20.922 1.995 0.527 0.543 0.933 0.567 CB 1.288 31 residues pruned to eliminate duplicates P: 10 15.125 2.097 0.425 0.818 1.000 0.556 CA 1.280 9 residues pruned to eliminate duplicates Q: 32 30.404 2.002 0.928 0.475 0.968 0.613 CB 1.499 40 residues pruned to eliminate duplicates R: 15 20.097 2.123 0.870 0.538 0.857 0.643 CA 1.520 S: 11 26.742 2.107 0.883 0.906 1.000 0.900 CA 1.516 11 residues pruned to eliminate duplicates T: 10 7.002 1.793 0.609 0.342 0.778 0.333 CB 1.236 10 residues pruned to eliminate duplicates U: 64 40.061 2.037 0.814 0.524 0.937 0.730 CB 1.424 54 residues pruned to eliminate duplicates V: 24 22.719 2.121 0.486 0.548 0.957 0.739 CA 1.499 24 residues pruned to eliminate duplicates W: 55 34.921 2.085 0.713 0.560 0.926 0.667 CB 1.355 55 residues pruned to eliminate duplicates X: 17 20.717 2.052 0.800 0.501 0.938 0.625 CB 1.495 Y: 19 24.664 2.061 1.116 0.438 0.944 0.500 CB 1.505 19 residues pruned to eliminate duplicates Z: 30 20.126 1.965 0.700 0.457 0.931 0.552 CB 1.255 17 residues pruned to eliminate duplicates Z: 8 18.342 2.057 0.859 0.871 0.857 0.857 CA 1.543 Z: 12 19.689 1.864 0.903 0.854 1.000 0.909 CA 1.235 8 residues pruned to eliminate duplicates Z: 11 17.639 1.884 0.583 0.880 1.000 0.700 CA 1.355 11 residues pruned to eliminate duplicates Z: 22 11.397 1.821 0.222 0.539 0.905 0.476 CB 1.189 Z: 10 6.288 1.689 0.644 0.399 0.667 0.444 CB 1.259 8 residues pruned to eliminate duplicates Z: 30 27.508 2.064 0.851 0.488 0.931 0.655 CB 1.454 31 residues pruned to eliminate duplicates Z: 10 19.733 2.118 0.626 0.905 1.000 0.444 CA 1.359 10 residues pruned to eliminate duplicates Z: 21 24.074 2.020 0.808 0.627 0.900 0.750 CA 1.452 21 residues pruned to eliminate duplicates Z: 11 10.756 1.917 0.761 0.505 0.900 0.900 CB 1.114 11 residues pruned to eliminate duplicates Z: 10 26.382 2.189 0.973 0.880 1.000 0.444 CA 1.476 10 residues pruned to eliminate duplicates Z: 10 12.612 2.071 0.199 0.894 1.000 0.889 CA 1.215 10 residues pruned to eliminate duplicates Z: 31 27.798 2.010 0.711 0.580 0.967 0.667 CB 1.413 32 residues pruned to eliminate duplicates Z: 35 29.914 2.010 0.828 0.543 0.941 0.588 CA 1.423 12 residues pruned to eliminate duplicates Z: 29 18.837 1.941 0.592 0.478 0.893 0.571 CB 1.319 29 residues pruned to eliminate duplicates Z: 11 18.794 1.933 0.495 0.905 1.000 0.900 CA 1.464 11 residues pruned to eliminate duplicates Z: 11 24.976 2.096 0.851 0.883 1.000 0.700 CA 1.472 11 residues pruned to eliminate duplicates Z: 27 23.258 2.116 0.774 0.536 0.885 0.654 CB 1.326 27 residues pruned to eliminate duplicates Z: 33 31.656 1.995 0.807 0.588 0.938 0.594 CA 1.522 33 residues pruned to eliminate duplicates Z: 30 34.524 2.065 0.856 0.605 0.966 0.828 CA 1.568 35 residues pruned to eliminate duplicates Z: 48 30.176 2.084 0.681 0.544 0.894 0.617 CB 1.347 48 residues pruned to eliminate duplicates Z: 24 24.140 2.109 0.703 0.552 0.913 0.739 CA 1.459 24 residues pruned to eliminate duplicates Z: 26 24.177 2.055 0.644 0.550 0.960 0.520 CA 1.420 25 residues pruned to eliminate duplicates Z: 11 20.775 2.073 0.600 0.883 1.000 0.800 CA 1.432 11 residues pruned to eliminate duplicates Z: 47 34.460 2.070 0.670 0.557 0.935 0.630 CB 1.488 46 residues pruned to eliminate duplicates Z: 10 21.025 2.112 0.668 0.894 1.000 0.556 CA 1.427 10 residues pruned to eliminate duplicates Z: 43 32.270 1.986 0.764 0.513 0.952 0.667 CA 1.473 43 residues pruned to eliminate duplicates Z: 15 22.084 1.974 0.901 0.527 0.929 0.643 CA 1.649 15 residues pruned to eliminate duplicates Z: 10 27.537 2.125 0.971 0.878 1.000 0.444 CA 1.591 10 residues pruned to eliminate duplicates Z: 46 38.313 2.072 0.765 0.580 0.956 0.600 CB 1.514 46 residues pruned to eliminate duplicates Z: 10 18.263 2.109 0.528 0.908 1.000 0.889 CA 1.341 10 residues pruned to eliminate duplicates Z: 11 16.309 1.985 0.431 0.824 1.000 0.800 CA 1.371 11 residues pruned to eliminate duplicates Z: 38 23.935 2.062 0.757 0.438 0.865 0.595 CB 1.339 38 residues pruned to eliminate duplicates Z: 26 24.235 1.991 0.706 0.600 0.920 0.680 CA 1.411 26 residues pruned to eliminate duplicates Z: 40 21.218 1.886 0.474 0.524 0.974 0.513 CB 1.225 30 residues pruned to eliminate duplicates Z: 9 15.337 1.857 0.748 0.923 1.000 0.875 CB 1.174 9 residues pruned to eliminate duplicates Z: 10 11.900 2.094 0.284 0.878 0.889 0.556 CA 1.204 10 residues pruned to eliminate duplicates Z: 7 12.171 1.965 0.619 0.527 1.000 0.667 CB 1.521 8 residues pruned to eliminate duplicates Z: 28 19.914 2.093 0.511 0.437 0.926 0.593 CB 1.397 28 residues pruned to eliminate duplicates Z: 6 5.239 1.444 0.461 0.711 1.000 0.600 C 0.918 6 residues pruned to eliminate duplicates Z: 38 22.420 1.902 0.434 0.562 0.946 0.676 CA 1.346 39 residues pruned to eliminate duplicates Z: 57 32.485 1.984 0.646 0.499 0.893 0.714 CA 1.490 56 residues pruned to eliminate duplicates Z: 21 15.157 1.786 0.577 0.495 0.950 0.650 CB 1.273 21 residues pruned to eliminate duplicates Z: 10 21.730 2.108 0.690 0.882 1.000 0.778 CA 1.472 10 residues pruned to eliminate duplicates Z: 30 24.185 2.090 0.697 0.515 0.931 0.517 CB 1.340 30 residues pruned to eliminate duplicates Z: 29 20.642 2.011 0.788 0.396 0.786 0.536 CB 1.541 29 residues pruned to eliminate duplicates Z: 46 37.871 2.094 0.752 0.590 0.956 0.622 CB 1.478 46 residues pruned to eliminate duplicates Z: 30 38.052 2.091 0.887 0.644 1.000 0.828 CA 1.566 30 residues pruned to eliminate duplicates Z: 10 11.482 1.761 0.615 0.605 1.000 0.667 CB 1.218 9 residues pruned to eliminate duplicates Z: 18 15.638 1.831 0.727 0.499 0.824 0.765 CB 1.458 7 residues pruned to eliminate duplicates Z: 9 13.129 1.866 0.589 0.628 1.000 0.625 CB 1.387 9 residues pruned to eliminate duplicates Z: 63 35.850 2.040 0.822 0.533 0.919 0.629 CB 1.290 63 residues pruned to eliminate duplicates Z: 30 22.567 2.050 0.661 0.483 0.897 0.621 CB 1.397 30 residues pruned to eliminate duplicates Z: 39 28.895 1.997 0.801 0.519 0.947 0.658 CB 1.350 38 residues pruned to eliminate duplicates Z: 65 34.914 2.005 0.593 0.560 0.938 0.672 CB 1.376 65 residues pruned to eliminate duplicates Z: 14 9.041 1.760 0.780 0.377 0.769 0.538 CA 1.186 14 residues pruned to eliminate duplicates Z: 13 4.300 1.456 0.374 0.303 1.000 0.417 CB 0.773 Z: 47 35.409 2.077 0.747 0.563 0.913 0.739 CB 1.482 47 residues pruned to eliminate duplicates Z: 17 21.100 2.092 0.634 0.535 0.938 0.875 CA 1.590 17 residues pruned to eliminate duplicates Z: 40 20.787 1.895 0.635 0.470 0.923 0.538 CB 1.200 40 residues pruned to eliminate duplicates Z: 11 12.010 1.703 0.220 0.879 1.000 0.800 CA 1.325 11 residues pruned to eliminate duplicates Z: 6 6.795 1.405 0.594 0.798 1.000 1.000 CB 1.046 6 residues pruned to eliminate duplicates Z: 23 31.900 2.076 1.027 0.479 1.000 0.773 CB 1.651 23 residues pruned to eliminate duplicates Z: 9 10.270 1.841 0.481 0.903 1.000 1.000 CB 0.949 9 residues pruned to eliminate duplicates Z: 31 33.799 2.061 0.839 0.629 0.967 0.733 CA 1.493 31 residues pruned to eliminate duplicates Z: 43 37.840 2.062 0.801 0.607 0.952 0.667 CA 1.491 43 residues pruned to eliminate duplicates Z: 23 27.731 2.172 0.742 0.578 1.000 0.682 CA 1.450 23 residues pruned to eliminate duplicates Z: 6 5.511 1.719 0.475 0.444 0.800 0.400 CB 1.286 Z: 47 36.853 2.053 0.833 0.503 0.935 0.696 CA 1.541 33 residues pruned to eliminate duplicates Z: 23 16.252 1.960 0.814 0.462 0.818 0.455 CB 1.238 23 residues pruned to eliminate duplicates Z: 8 11.224 1.834 0.619 0.702 0.857 0.714 CB 1.387 8 residues pruned to eliminate duplicates Z: 10 14.991 2.076 0.550 0.560 1.000 0.667 CA 1.465 10 residues pruned to eliminate duplicates Z: 35 22.438 1.962 0.312 0.626 0.941 0.735 CB 1.411 35 residues pruned to eliminate duplicates Z: 9 13.618 1.821 0.869 0.883 1.000 1.000 CB 1.023 9 residues pruned to eliminate duplicates Z: 7 3.195 1.629 0.073 0.484 0.667 0.500 C 1.138 Z: 9 12.525 1.766 0.832 0.902 1.000 0.750 CB 0.976 9 residues pruned to eliminate duplicates Z: 8 14.032 1.828 0.625 0.702 1.000 0.857 CA 1.486 8 residues pruned to eliminate duplicates Z: 63 35.038 2.022 0.704 0.547 0.952 0.613 CB 1.296 63 residues pruned to eliminate duplicates Z: 61 31.728 1.995 0.692 0.540 0.917 0.617 CB 1.273 61 residues pruned to eliminate duplicates Z: 15 20.370 2.112 0.639 0.557 0.929 0.643 CA 1.603 15 residues pruned to eliminate duplicates Z: 22 32.369 2.203 0.893 0.645 0.952 0.762 CA 1.553 22 residues pruned to eliminate duplicates Z: 7 5.212 1.585 0.419 0.468 0.833 0.667 N 1.173 6 residues pruned to eliminate duplicates Z: 32 25.325 1.940 0.826 0.435 1.000 0.581 CB 1.373 32 residues pruned to eliminate duplicates Z: 11 13.357 1.827 0.135 0.892 1.000 0.800 CA 1.463 11 residues pruned to eliminate duplicates Z: 59 41.987 2.071 0.791 0.566 0.966 0.690 CB 1.445 59 residues pruned to eliminate duplicates Z: 10 11.452 1.757 0.375 0.899 1.000 0.667 CB 1.130 10 residues pruned to eliminate duplicates Z: 24 20.305 1.963 0.567 0.567 0.870 0.696 CB 1.483 30 residues pruned to eliminate duplicates Z: 34 23.013 1.904 0.591 0.526 0.970 0.576 CB 1.330 34 residues pruned to eliminate duplicates Z: 8 13.942 1.935 0.894 0.736 1.000 0.857 CB 1.163 Z: 47 33.649 2.068 0.626 0.556 0.935 0.739 CA 1.495 47 residues pruned to eliminate duplicates Z: 44 38.255 2.095 0.691 0.598 0.977 0.767 CA 1.536 44 residues pruned to eliminate duplicates Z: 30 29.505 2.036 0.906 0.595 0.966 0.552 CB 1.336 30 residues pruned to eliminate duplicates Z: 11 14.217 1.850 0.209 0.873 1.000 0.800 CB 1.465 11 residues pruned to eliminate duplicates Z: 7 4.422 1.741 -0.079 0.550 0.833 0.667 CB 1.286 Z: 9 16.311 2.199 0.332 0.901 1.000 0.750 CA 1.404 9 residues pruned to eliminate duplicates Z: 11 14.049 1.812 0.331 0.890 1.000 0.800 CB 1.325 11 residues pruned to eliminate duplicates Z: 12 13.051 1.753 0.381 0.838 0.909 0.727 CB 1.336 12 residues pruned to eliminate duplicates Z: 16 10.810 1.780 0.081 0.665 1.000 0.733 CB 1.245 16 residues pruned to eliminate duplicates Z: 11 10.554 1.816 -0.078 0.878 1.000 0.800 CB 1.446 11 residues pruned to eliminate duplicates Z: 10 13.671 1.820 0.575 0.884 1.000 0.778 CA 1.149 10 residues pruned to eliminate duplicates Z: 8 14.773 1.874 0.647 0.679 1.000 0.714 CA 1.535 8 residues pruned to eliminate duplicates Z: 11 21.373 2.017 0.721 0.938 1.000 1.000 CA 1.355 11 residues pruned to eliminate duplicates Z: 11 9.826 1.922 0.228 0.812 0.900 0.800 CA 1.115 11 residues pruned to eliminate duplicates Z: 11 6.847 1.654 0.444 0.520 0.800 0.700 CB 1.111 5 residues pruned to eliminate duplicates Z: 56 35.181 2.048 0.759 0.560 0.909 0.673 CB 1.366 56 residues pruned to eliminate duplicates Z: 10 6.236 1.631 0.480 0.609 0.889 0.667 CB 0.873 10 residues pruned to eliminate duplicates Z: 45 35.359 2.025 0.770 0.574 0.932 0.636 CB 1.486 45 residues pruned to eliminate duplicates Z: 6 3.106 1.903 -0.435 0.571 1.000 0.800 CB 1.206 Z: 6 3.867 1.804 -0.074 0.502 1.000 0.600 CB 1.033 Z: 6 6.247 1.428 0.597 0.768 1.000 0.600 CB 0.966 5 residues pruned to eliminate duplicates Z: 8 11.127 1.870 0.736 0.576 0.857 0.714 CB 1.405 Z: 61 28.216 1.962 0.507 0.502 0.900 0.700 CB 1.365 61 residues pruned to eliminate duplicates Z: 9 14.156 1.826 0.795 0.702 1.000 0.750 CB 1.270 9 residues pruned to eliminate duplicates Z: 12 9.719 1.685 0.145 0.868 1.000 0.818 CB 1.111 12 residues pruned to eliminate duplicates Z: 6 7.236 1.719 0.563 0.650 1.000 0.600 CA 1.047 6 residues pruned to eliminate duplicates Z: 10 6.300 1.644 0.260 0.403 0.889 0.444 CB 1.263 10 residues pruned to eliminate duplicates Z: 10 15.431 2.015 0.439 0.914 1.000 0.889 CA 1.255 10 residues pruned to eliminate duplicates Z: 8 6.874 1.795 0.796 0.699 1.000 0.714 CB 0.673 8 residues pruned to eliminate duplicates Z: 6 6.230 1.408 0.606 0.819 1.000 0.600 CB 0.934 6 residues pruned to eliminate duplicates Z: 48 27.993 1.945 0.622 0.531 0.915 0.660 CB 1.372 48 residues pruned to eliminate duplicates Z: 6 2.957 1.542 0.112 0.611 0.600 0.200 N 1.158 6 residues pruned to eliminate duplicates Z: 9 6.591 1.760 0.204 0.419 1.000 0.625 CB 1.198 9 residues pruned to eliminate duplicates Z: 22 18.396 1.973 0.591 0.548 0.952 0.667 CB 1.281 22 residues pruned to eliminate duplicates Z: 39 26.578 2.064 0.655 0.512 0.895 0.579 CB 1.394 39 residues pruned to eliminate duplicates Z: 22 27.897 2.105 0.830 0.512 0.952 0.714 CB 1.640 22 residues pruned to eliminate duplicates Z: 11 19.866 1.878 0.928 0.872 1.000 0.400 CB 1.265 11 residues pruned to eliminate duplicates Z: 7 4.393 1.365 0.345 0.593 0.833 0.667 O 1.072 Z: 24 22.400 2.078 0.997 0.536 0.913 0.652 CB 1.190 24 residues pruned to eliminate duplicates Z: 8 4.797 1.486 0.713 0.338 0.714 0.429 CA 1.190 Z: 8 9.579 1.869 0.139 0.827 1.000 1.000 CB 1.282 12 residues pruned to eliminate duplicates Z: 11 7.663 1.796 0.732 0.346 0.900 0.600 CB 1.023 11 residues pruned to eliminate duplicates Z: 15 15.626 1.965 0.543 0.497 0.929 0.714 CB 1.488 15 residues pruned to eliminate duplicates Z: 9 9.591 1.662 0.781 0.562 0.750 0.625 O 1.438 11 residues pruned to eliminate duplicates Z: 12 7.214 1.746 0.615 0.297 0.909 0.545 CB 1.065 12 residues pruned to eliminate duplicates Z: 10 11.717 2.011 0.709 0.552 0.889 0.778 CA 1.215 10 residues pruned to eliminate duplicates Z: 7 8.699 1.650 0.362 0.882 1.000 0.500 CB 1.143 7 residues pruned to eliminate duplicates Z: 8 9.124 1.784 0.706 0.665 1.000 0.857 N 0.972 6 residues pruned to eliminate duplicates Z: 6 4.325 1.544 0.337 0.652 0.800 0.600 CB 1.017 Z: 54 24.596 1.935 0.466 0.451 0.943 0.604 CB 1.328 54 residues pruned to eliminate duplicates Z: 13 5.778 1.512 0.570 0.256 0.833 0.333 CB 1.115 13 residues pruned to eliminate duplicates Z: 6 5.882 1.714 -0.069 0.864 1.000 1.000 CB 1.209 Z: 8 5.201 1.524 0.268 0.611 0.857 0.429 CB 1.068 Z: 7 2.920 1.271 0.614 0.435 0.667 0.500 N 0.932 Z: 8 7.068 1.542 0.940 0.604 0.857 0.714 CB 0.943 14 residues pruned to eliminate duplicates Z: 46 28.357 2.102 0.512 0.494 0.933 0.600 CB 1.434 46 residues pruned to eliminate duplicates Z: 20 15.505 1.815 0.488 0.516 0.947 0.737 CA 1.369 20 residues pruned to eliminate duplicates Z: 56 34.732 2.073 0.684 0.525 0.927 0.655 CB 1.412 56 residues pruned to eliminate duplicates Z: 21 23.664 2.037 0.932 0.524 1.000 0.550 CB 1.313 21 residues pruned to eliminate duplicates Z: 11 5.830 1.458 0.438 0.434 1.000 0.500 CB 0.942 11 residues pruned to eliminate duplicates Z: 61 38.480 2.004 0.670 0.611 0.950 0.683 CB 1.407 61 residues pruned to eliminate duplicates Z: 68 39.920 2.025 0.617 0.597 0.955 0.687 CB 1.422 67 residues pruned to eliminate duplicates Z: 9 7.129 1.736 0.348 0.560 0.875 0.750 CB 1.161 9 residues pruned to eliminate duplicates 6 1.807 1.444 0.088 0.482 0.600 0.600 CB 0.873 ? Z: 11 16.755 1.940 0.574 0.855 0.900 0.700 CA 1.423 11 residues pruned to eliminate duplicates Z: 55 34.471 2.083 0.721 0.535 0.907 0.648 CB 1.394 55 residues pruned to eliminate duplicates Z: 10 13.870 1.976 0.313 0.877 1.000 0.778 CA 1.294 10 residues pruned to eliminate duplicates Z: 22 19.241 2.002 0.644 0.595 0.905 0.714 CB 1.288 22 residues pruned to eliminate duplicates Z: 9 5.358 1.718 0.336 0.552 0.875 0.500 CB 0.897 9 residues pruned to eliminate duplicates Z: 31 25.326 1.960 0.751 0.434 1.000 0.600 CB 1.443 31 residues pruned to eliminate duplicates Z: 11 11.250 1.977 0.602 0.492 0.900 0.500 CA 1.258 11 residues pruned to eliminate duplicates Z: 10 17.009 1.993 0.688 0.843 0.889 0.333 CB 1.411 10 residues pruned to eliminate duplicates Z: 8 4.342 1.615 0.259 0.513 1.000 0.714 CB 0.797 Z: 9 8.865 1.801 0.737 0.383 0.875 0.375 CB 1.297 9 residues pruned to eliminate duplicates Z: 13 8.621 1.845 0.629 0.239 0.917 0.250 CB 1.222 13 residues pruned to eliminate duplicates Z: 12 15.530 1.918 0.823 0.520 0.909 0.727 CA 1.444 12 residues pruned to eliminate duplicates Z: 8 3.649 1.548 0.285 0.522 0.714 0.429 CB 0.950 Z: 6 6.690 1.609 0.422 0.658 1.000 0.800 CA 1.129 6 residues pruned to eliminate duplicates Z: 7 5.566 1.574 1.075 0.461 0.833 0.667 CB 0.869 Z: 68 41.874 2.030 0.619 0.591 0.970 0.806 CB 1.470 68 residues pruned to eliminate duplicates Z: 6 4.123 1.490 0.149 0.778 1.000 0.600 CB 0.843 6 residues pruned to eliminate duplicates Z: 15 20.261 2.069 0.641 0.632 0.929 0.714 CB 1.517 15 residues pruned to eliminate duplicates Z: 58 30.843 1.945 0.529 0.585 0.947 0.649 CB 1.337 58 residues pruned to eliminate duplicates Z: 9 9.729 1.712 1.159 0.542 0.875 0.750 CA 1.021 9 residues pruned to eliminate duplicates Z: 26 29.064 2.139 0.800 0.568 1.000 0.720 CB 1.413 26 residues pruned to eliminate duplicates Z: 17 12.187 1.618 0.681 0.421 0.875 0.500 CA 1.390 16 residues pruned to eliminate duplicates Z: 24 27.877 2.001 0.823 0.630 1.000 0.739 CA 1.410 24 residues pruned to eliminate duplicates Z: 31 21.071 1.909 0.537 0.533 1.000 0.733 CB 1.270 31 residues pruned to eliminate duplicates Z: 20 10.968 1.763 0.500 0.390 0.842 0.474 CB 1.270 20 residues pruned to eliminate duplicates Z: 10 9.921 1.747 0.520 0.848 1.000 0.889 CB 0.924 10 residues pruned to eliminate duplicates Z: 9 5.632 1.752 0.742 0.365 0.875 0.500 CB 0.862 9 residues pruned to eliminate duplicates Z: 76 32.349 1.937 0.706 0.496 0.893 0.640 CB 1.271 78 residues pruned to eliminate duplicates Z: 11 8.096 1.765 -0.046 0.903 1.000 0.900 CB 1.084 11 residues pruned to eliminate duplicates Z: 7 3.126 1.701 -0.357 0.734 1.000 0.667 CB 0.946 Z: 28 24.331 2.008 0.658 0.522 0.926 0.630 CB 1.486 28 residues pruned to eliminate duplicates Z: 6 7.074 1.840 0.113 0.609 1.000 0.600 N 1.393 Z: 9 7.057 1.986 0.044 0.810 0.750 0.500 CB 1.225 9 residues pruned to eliminate duplicates Z: 13 8.457 1.749 0.518 0.374 0.833 0.500 CA 1.262 13 residues pruned to eliminate duplicates Z: 24 11.231 1.671 0.827 0.411 0.783 0.522 CB 1.076 32 residues pruned to eliminate duplicates Z: 28 25.615 2.070 0.744 0.503 0.926 0.667 CB 1.470 28 residues pruned to eliminate duplicates Z: 6 4.950 1.666 0.975 0.703 0.600 0.600 CB 0.932 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 32 17.351 1.979 0.240 0.562 0.935 0.742 CB 1.279 32 residues pruned to eliminate duplicates Z: 20 17.529 1.951 0.356 0.619 1.000 0.684 CB 1.359 20 residues pruned to eliminate duplicates Z: 12 9.715 1.811 0.034 0.797 1.000 0.909 CB 1.206 12 residues pruned to eliminate duplicates Z: 21 14.481 1.918 0.227 0.637 0.950 0.700 CB 1.275 21 residues pruned to eliminate duplicates Z: 12 10.012 1.802 0.048 0.746 1.000 0.818 CB 1.282 12 residues pruned to eliminate duplicates Z: 21 17.737 1.955 0.333 0.658 1.000 0.650 CB 1.315 21 residues pruned to eliminate duplicates Z: 34 23.116 1.952 0.420 0.623 0.970 0.697 CB 1.333 34 residues pruned to eliminate duplicates Z: 12 12.799 1.820 0.212 0.798 1.000 0.909 CB 1.348 12 residues pruned to eliminate duplicates Z: 52 29.729 1.962 0.627 0.541 0.941 0.667 CB 1.331 52 residues pruned to eliminate duplicates Z: 14 12.240 1.999 0.606 0.407 0.923 0.538 CB 1.262 14 residues pruned to eliminate duplicates Z: 37 25.343 2.005 0.480 0.562 0.944 0.611 CB 1.419 37 residues pruned to eliminate duplicates Z: 37 23.005 2.015 0.307 0.574 0.944 0.694 CB 1.435 38 residues pruned to eliminate duplicates Z: 6 4.093 1.538 0.634 0.364 0.800 0.400 N 1.054 6 residues pruned to eliminate duplicates Z: 22 15.468 1.962 0.310 0.558 0.952 0.714 CB 1.303 22 residues pruned to eliminate duplicates Z: 69 37.996 2.004 0.571 0.586 0.971 0.618 CB 1.388 69 residues pruned to eliminate duplicates Z: 22 13.705 1.864 0.252 0.568 1.000 0.714 CB 1.200 22 residues pruned to eliminate duplicates Z: 68 40.901 2.058 0.610 0.588 0.955 0.746 CB 1.451 68 residues pruned to eliminate duplicates Z: 38 25.087 1.969 0.467 0.585 0.946 0.811 CB 1.392 38 residues pruned to eliminate duplicates Z: 40 25.495 1.915 0.546 0.560 0.974 0.615 CB 1.335 40 residues pruned to eliminate duplicates Z: 37 23.273 2.020 0.459 0.562 0.889 0.583 CB 1.393 37 residues pruned to eliminate duplicates Z: 14 20.171 2.088 0.608 0.594 0.923 0.692 CA 1.651 14 residues pruned to eliminate duplicates Z: 14 13.152 2.062 0.399 0.665 0.769 0.769 CA 1.411 14 residues pruned to eliminate duplicates Z: 17 18.872 2.112 0.727 0.498 0.875 0.562 CB 1.481 17 residues pruned to eliminate duplicates Z: 47 34.111 2.065 0.668 0.559 0.913 0.630 CB 1.510 47 residues pruned to eliminate duplicates Z: 37 23.889 2.025 0.498 0.549 0.917 0.472 CB 1.364 37 residues pruned to eliminate duplicates Z: 20 17.777 2.028 0.636 0.474 0.947 0.632 CB 1.332 20 residues pruned to eliminate duplicates Z: 42 36.978 2.042 0.786 0.576 0.951 0.585 CA 1.547 42 residues pruned to eliminate duplicates Z: 59 38.839 2.076 0.702 0.534 0.966 0.621 CB 1.446 59 residues pruned to eliminate duplicates Z: 48 36.501 2.085 0.681 0.564 0.957 0.596 CB 1.491 48 residues pruned to eliminate duplicates Z: 28 25.254 2.059 0.799 0.472 0.889 0.630 CB 1.519 28 residues pruned to eliminate duplicates Z: 44 35.831 2.093 0.667 0.562 0.977 0.651 CA 1.509 44 residues pruned to eliminate duplicates Z: 59 35.217 2.063 0.702 0.536 0.914 0.552 CB 1.391 59 residues pruned to eliminate duplicates Z: 44 36.119 2.110 0.691 0.544 0.953 0.628 CB 1.550 44 residues pruned to eliminate duplicates Z: 46 36.974 2.083 0.769 0.585 0.933 0.711 CA 1.477 46 residues pruned to eliminate duplicates Z: 47 38.659 2.080 0.792 0.572 0.957 0.674 CB 1.491 47 residues pruned to eliminate duplicates Z: 60 37.687 2.084 0.671 0.526 0.949 0.644 CB 1.447 60 residues pruned to eliminate duplicates Z: 46 36.934 2.086 0.769 0.571 0.933 0.733 CB 1.493 46 residues pruned to eliminate duplicates Z: 56 37.637 2.057 0.771 0.541 0.945 0.673 CB 1.415 56 residues pruned to eliminate duplicates Z: 56 39.375 2.090 0.706 0.561 0.964 0.673 CB 1.456 56 residues pruned to eliminate duplicates Z: 46 38.114 2.074 0.870 0.560 0.933 0.733 CB 1.481 46 residues pruned to eliminate duplicates Z: 60 36.951 2.045 0.762 0.521 0.915 0.729 CB 1.429 60 residues pruned to eliminate duplicates Z: 29 34.120 2.087 0.765 0.612 1.000 0.750 CA 1.574 29 residues pruned to eliminate duplicates Z: 46 38.608 2.091 0.744 0.575 0.978 0.711 CB 1.501 46 residues pruned to eliminate duplicates Z: 47 37.508 2.067 0.765 0.588 0.935 0.565 CB 1.490 47 residues pruned to eliminate duplicates Z: 24 28.116 2.002 0.885 0.636 1.000 0.609 CB 1.368 24 residues pruned to eliminate duplicates Z: 30 37.483 2.096 0.980 0.607 0.966 0.724 CA 1.569 30 residues pruned to eliminate duplicates Z: 47 37.390 2.008 0.798 0.571 0.957 0.609 CB 1.491 47 residues pruned to eliminate duplicates Z: 56 42.297 2.081 0.820 0.572 0.964 0.618 CB 1.457 56 residues pruned to eliminate duplicates Z: 49 34.805 2.047 0.772 0.539 0.917 0.562 CB 1.454 49 residues pruned to eliminate duplicates Z: 70 39.955 1.998 0.659 0.575 0.957 0.638 CB 1.411 70 residues pruned to eliminate duplicates Z: 46 38.053 2.084 0.733 0.574 0.956 0.689 CA 1.531 46 residues pruned to eliminate duplicates Z: 47 41.662 2.093 0.875 0.578 0.957 0.761 CB 1.518 47 residues pruned to eliminate duplicates Z: 47 37.648 2.090 0.761 0.574 0.913 0.500 CB 1.538 47 residues pruned to eliminate duplicates Z: 46 37.830 2.072 0.779 0.575 0.956 0.644 CB 1.490 46 residues pruned to eliminate duplicates Z: 47 37.422 2.091 0.757 0.564 0.935 0.652 CA 1.510 47 residues pruned to eliminate duplicates Z: 13 11.592 1.960 0.493 0.312 0.917 0.750 CA 1.535 13 residues pruned to eliminate duplicates Z: 46 39.745 2.076 0.830 0.560 0.956 0.578 CA 1.541 46 residues pruned to eliminate duplicates Z: 44 39.115 2.084 0.811 0.553 0.977 0.674 CA 1.536 44 residues pruned to eliminate duplicates Z: 29 37.082 2.102 0.871 0.616 1.000 0.750 CA 1.597 29 residues pruned to eliminate duplicates Z: 46 36.639 2.079 0.716 0.537 0.956 0.667 CA 1.544 46 residues pruned to eliminate duplicates Z: 68 40.431 2.030 0.613 0.588 0.970 0.672 CB 1.429 68 residues pruned to eliminate duplicates Z: 7 5.569 1.482 0.289 0.716 1.000 0.833 CA 0.979 7 residues pruned to eliminate duplicates Z: 8 5.739 1.432 0.124 0.846 1.000 1.000 CB 1.001 7 residues pruned to eliminate duplicates Z: 7 6.115 1.463 0.390 0.816 1.000 1.000 CB 0.933 7 residues pruned to eliminate duplicates Z: 8 4.362 1.482 0.696 0.709 1.000 0.714 CB 0.542 6 residues pruned to eliminate duplicates 6 1.805 1.519 0.456 0.820 1.000 0.800 CB 0.277 ? Z: 7 4.345 1.486 0.417 0.788 1.000 0.500 CB 0.654 7 residues pruned to eliminate duplicates Z: 6 3.309 1.455 0.818 0.664 1.000 0.600 CB 0.480 6 residues pruned to eliminate duplicates Z: 28 22.961 2.042 0.809 0.544 0.889 0.667 CB 1.289 28 residues pruned to eliminate duplicates Z: 81 43.392 2.044 0.695 0.536 0.950 0.675 CB 1.423 81 residues pruned to eliminate duplicates Z: 12 10.924 1.947 0.491 0.467 1.000 0.545 CB 1.174 12 residues pruned to eliminate duplicates Z: 57 38.271 2.076 0.758 0.543 0.964 0.643 CB 1.393 57 residues pruned to eliminate duplicates Z: 39 28.835 2.125 0.544 0.495 0.974 0.605 CB 1.472 39 residues pruned to eliminate duplicates Z: 29 24.149 2.040 0.728 0.536 0.964 0.714 CB 1.296 29 residues pruned to eliminate duplicates Z: 10 19.617 2.071 1.217 0.622 1.000 0.778 CB 1.270 10 residues pruned to eliminate duplicates Z: 7 4.163 1.479 0.712 0.503 0.833 0.500 CB 0.803 7 residues pruned to eliminate duplicates Z: 27 26.013 2.150 0.826 0.510 0.962 0.692 CB 1.338 27 residues pruned to eliminate duplicates Z: 38 32.714 2.151 0.789 0.513 0.973 0.649 CB 1.418 38 residues pruned to eliminate duplicates Z: 16 18.869 2.179 0.648 0.448 0.933 0.600 CB 1.533 16 residues pruned to eliminate duplicates Z: 52 32.224 2.059 0.732 0.484 0.902 0.627 CB 1.426 52 residues pruned to eliminate duplicates Z: 33 28.883 2.134 0.768 0.493 0.969 0.688 CB 1.408 33 residues pruned to eliminate duplicates Z: 26 26.109 2.134 0.730 0.494 1.000 0.640 CB 1.423 26 residues pruned to eliminate duplicates Z: 17 19.060 2.137 0.639 0.471 0.938 0.562 CB 1.494 17 residues pruned to eliminate duplicates Z: 33 25.786 2.112 0.800 0.521 0.969 0.594 CB 1.212 33 residues pruned to eliminate duplicates Z: 39 30.117 2.133 0.704 0.486 0.947 0.605 CB 1.439 39 residues pruned to eliminate duplicates Z: 39 29.735 2.074 0.758 0.483 0.974 0.553 CB 1.382 39 residues pruned to eliminate duplicates Z: 57 37.424 2.079 0.820 0.548 0.929 0.679 CB 1.359 57 residues pruned to eliminate duplicates Z: 26 18.130 2.060 0.703 0.423 0.800 0.640 CB 1.400 26 residues pruned to eliminate duplicates Z: 54 31.480 2.075 0.669 0.485 0.925 0.660 CB 1.372 54 residues pruned to eliminate duplicates Z: 43 30.449 2.092 0.689 0.485 0.976 0.690 CB 1.383 43 residues pruned to eliminate duplicates Z: 6 6.534 1.540 1.749 0.423 1.000 0.400 CA 0.748 6 residues pruned to eliminate duplicates Z: 31 27.292 2.056 0.750 0.569 0.933 0.633 CB 1.388 31 residues pruned to eliminate duplicates Z: 56 41.763 2.104 0.850 0.565 0.982 0.618 CB 1.384 56 residues pruned to eliminate duplicates Z: 11 15.709 2.116 0.573 0.572 0.900 0.700 CA 1.547 11 residues pruned to eliminate duplicates Z: 31 25.443 2.027 0.752 0.565 0.900 0.567 CB 1.365 31 residues pruned to eliminate duplicates Z: 57 34.552 2.090 0.721 0.527 0.911 0.661 CB 1.372 56 residues pruned to eliminate duplicates Z: 13 11.530 1.699 0.748 0.663 0.917 0.667 CA 1.051 13 residues pruned to eliminate duplicates Z: 28 32.171 2.066 0.873 0.651 0.963 0.741 CA 1.444 28 residues pruned to eliminate duplicates Z: 27 33.276 2.082 0.855 0.659 1.000 0.692 CB 1.458 27 residues pruned to eliminate duplicates Z: 29 22.945 1.980 0.577 0.578 0.964 0.643 CB 1.336 29 residues pruned to eliminate duplicates Z: 31 24.619 2.010 0.682 0.565 0.933 0.600 CB 1.338 31 residues pruned to eliminate duplicates Z: 46 32.565 2.110 0.737 0.526 0.889 0.556 CB 1.453 46 residues pruned to eliminate duplicates Z: 56 36.795 2.078 0.807 0.530 0.945 0.636 CB 1.358 56 residues pruned to eliminate duplicates Z: 30 27.703 2.011 0.926 0.591 0.931 0.759 CB 1.307 30 residues pruned to eliminate duplicates Z: 46 34.709 2.074 0.833 0.527 0.911 0.644 CB 1.454 46 residues pruned to eliminate duplicates Z: 34 26.543 2.004 0.844 0.553 0.879 0.667 CB 1.351 34 residues pruned to eliminate duplicates Z: 57 35.452 2.079 0.781 0.533 0.929 0.679 CB 1.335 57 residues pruned to eliminate duplicates Z: 28 31.428 2.040 0.852 0.630 1.000 0.556 CB 1.417 28 residues pruned to eliminate duplicates Z: 34 26.050 2.001 0.828 0.534 0.879 0.667 CB 1.365 34 residues pruned to eliminate duplicates Z: 45 38.128 2.121 0.811 0.550 0.955 0.614 CB 1.493 45 residues pruned to eliminate duplicates Z: 56 37.863 2.106 0.774 0.532 0.927 0.655 CB 1.429 56 residues pruned to eliminate duplicates Z: 28 33.349 2.030 0.921 0.626 1.000 0.667 CA 1.461 28 residues pruned to eliminate duplicates Z: 28 29.708 2.017 0.867 0.609 0.963 0.852 CB 1.421 28 residues pruned to eliminate duplicates Z: 56 35.228 2.085 0.828 0.550 0.891 0.709 CB 1.332 56 residues pruned to eliminate duplicates Z: 14 19.116 2.075 0.987 0.501 0.923 0.615 CA 1.391 14 residues pruned to eliminate duplicates Z: 9 11.776 1.917 0.755 0.571 1.000 0.625 CB 1.155 9 residues pruned to eliminate duplicates Z: 22 29.452 2.289 0.821 0.575 0.905 0.714 CA 1.585 24 residues pruned to eliminate duplicates Z: 6 3.910 1.453 0.668 0.387 0.800 0.600 CB 1.016 6 residues pruned to eliminate duplicates Z: 22 32.303 2.251 0.908 0.576 1.000 0.714 CA 1.526 22 residues pruned to eliminate duplicates Z: 7 4.020 1.463 0.498 0.433 1.000 0.500 CA 0.803 Z: 6 9.627 2.060 0.697 0.391 1.000 0.600 CA 1.382 Z: 11 14.280 2.253 -0.001 0.705 1.000 0.900 CA 1.665 11 residues pruned to eliminate duplicates Z: 24 23.855 2.175 0.632 0.513 0.913 0.609 CA 1.514 24 residues pruned to eliminate duplicates Z: 22 29.976 2.265 0.743 0.600 0.952 0.810 CA 1.581 22 residues pruned to eliminate duplicates Z: 22 29.083 2.260 0.771 0.608 0.952 0.762 CA 1.503 22 residues pruned to eliminate duplicates Z: 24 26.246 2.160 0.637 0.576 0.957 0.696 CA 1.504 24 residues pruned to eliminate duplicates Z: 22 31.262 2.258 0.807 0.616 1.000 0.714 CA 1.497 22 residues pruned to eliminate duplicates Z: 24 25.907 2.102 0.849 0.539 0.913 0.696 CA 1.465 24 residues pruned to eliminate duplicates Z: 22 32.903 2.252 0.940 0.642 0.952 0.762 CA 1.510 22 residues pruned to eliminate duplicates Z: 22 30.396 2.261 0.777 0.653 1.000 0.762 CA 1.431 22 residues pruned to eliminate duplicates Z: 33 29.438 2.092 0.705 0.574 0.938 0.688 CB 1.450 33 residues pruned to eliminate duplicates Z: 10 5.644 1.843 0.539 0.555 0.667 0.333 CB 0.943 10 residues pruned to eliminate duplicates Z: 9 2.750 1.956 0.328 0.337 0.625 0.250 CB 0.715 9 residues pruned to eliminate duplicates Z: 39 22.410 1.939 0.689 0.420 0.895 0.553 CB 1.349 39 residues pruned to eliminate duplicates Z: 64 40.551 2.025 0.807 0.529 0.937 0.619 CB 1.450 64 residues pruned to eliminate duplicates Z: 64 37.103 2.015 0.666 0.535 0.937 0.746 CB 1.436 36 residues pruned to eliminate duplicates Z: 6 4.969 1.850 0.402 0.394 0.800 0.200 CB 1.198 Z: 6 4.693 1.974 0.887 0.377 0.600 0.200 CB 1.070 Z: 6 3.174 1.697 0.710 0.475 0.800 0.600 CB 0.627 6 residues pruned to eliminate duplicates Z: 29 30.136 2.015 0.956 0.529 0.964 0.714 CB 1.456 29 residues pruned to eliminate duplicates Z: 31 27.525 2.078 0.995 0.461 0.900 0.600 CB 1.401 31 residues pruned to eliminate duplicates Z: 16 27.198 2.140 0.998 0.524 0.933 0.667 CB 1.718 16 residues pruned to eliminate duplicates Z: 32 25.556 2.006 0.715 0.448 0.968 0.613 CB 1.453 32 residues pruned to eliminate duplicates Z: 32 30.591 2.029 0.868 0.471 1.000 0.581 CB 1.494 44 residues pruned to eliminate duplicates Z: 7 5.689 1.659 1.050 0.297 0.667 0.333 CB 1.286 7 residues pruned to eliminate duplicates Z: 38 28.723 2.056 0.749 0.503 0.946 0.622 CB 1.384 38 residues pruned to eliminate duplicates Z: 32 31.042 2.015 0.839 0.483 1.000 0.645 CB 1.531 32 residues pruned to eliminate duplicates Z: 51 39.907 2.063 0.834 0.546 0.960 0.700 CB 1.486 51 residues pruned to eliminate duplicates Z: 23 27.488 2.125 0.853 0.417 0.955 0.455 CA 1.700 23 residues pruned to eliminate duplicates Z: 39 27.913 2.001 0.824 0.486 0.895 0.632 CB 1.406 39 residues pruned to eliminate duplicates Z: 32 26.696 1.983 0.842 0.424 0.968 0.613 CB 1.467 32 residues pruned to eliminate duplicates Z: 31 31.103 2.030 0.865 0.491 1.000 0.700 CB 1.514 31 residues pruned to eliminate duplicates Z: 38 26.346 2.018 0.816 0.454 0.919 0.541 CB 1.348 38 residues pruned to eliminate duplicates Z: 23 30.003 2.116 0.965 0.463 0.955 0.682 CA 1.673 23 residues pruned to eliminate duplicates Z: 22 29.613 2.158 0.977 0.471 0.952 0.714 CB 1.637 22 residues pruned to eliminate duplicates Z: 32 24.527 1.988 0.798 0.418 0.903 0.581 CB 1.487 32 residues pruned to eliminate duplicates Z: 33 25.375 1.979 0.847 0.425 0.938 0.531 CB 1.415 33 residues pruned to eliminate duplicates Z: 31 26.527 2.002 0.767 0.475 0.967 0.700 CB 1.453 31 residues pruned to eliminate duplicates Z: 31 29.329 2.003 0.869 0.488 1.000 0.667 CB 1.447 31 residues pruned to eliminate duplicates Z: 31 30.767 1.988 0.898 0.526 1.000 0.733 CB 1.451 31 residues pruned to eliminate duplicates Z: 38 25.906 2.033 0.879 0.497 0.865 0.676 CB 1.293 38 residues pruned to eliminate duplicates Z: 31 30.714 2.062 0.828 0.507 0.967 0.600 CB 1.527 31 residues pruned to eliminate duplicates Z: 32 24.348 1.930 0.772 0.458 0.968 0.581 CB 1.380 32 residues pruned to eliminate duplicates Z: 7 6.867 1.580 0.705 0.635 0.833 0.833 CA 1.100 7 residues pruned to eliminate duplicates Z: 9 6.578 1.546 0.468 0.476 1.000 0.500 CB 1.049 9 residues pruned to eliminate duplicates Z: 9 8.773 1.851 0.722 0.477 0.750 0.750 CA 1.328 9 residues pruned to eliminate duplicates Z: 23 15.344 1.859 0.907 0.384 0.909 0.500 CB 1.149 23 residues pruned to eliminate duplicates Z: 25 22.166 1.998 0.479 0.537 0.958 0.750 CB 1.540 25 residues pruned to eliminate duplicates Z: 25 17.879 1.928 0.566 0.508 0.833 0.542 CB 1.439 25 residues pruned to eliminate duplicates Z: 78 45.979 2.094 0.747 0.529 0.948 0.688 CB 1.468 78 residues pruned to eliminate duplicates Z: 27 19.263 1.834 0.541 0.507 0.962 0.577 CB 1.380 27 residues pruned to eliminate duplicates Z: 24 18.381 1.982 0.516 0.520 0.826 0.739 CB 1.514 24 residues pruned to eliminate duplicates Z: 26 21.435 1.872 0.732 0.519 0.920 0.760 CB 1.410 26 residues pruned to eliminate duplicates Z: 24 18.607 1.985 0.535 0.522 0.826 0.652 CA 1.508 24 residues pruned to eliminate duplicates Z: 25 17.389 1.949 0.467 0.488 0.875 0.708 CA 1.436 25 residues pruned to eliminate duplicates Z: 69 38.750 2.053 0.747 0.520 0.897 0.706 CB 1.432 69 residues pruned to eliminate duplicates Z: 24 16.808 1.887 0.480 0.496 0.870 0.652 CA 1.449 24 residues pruned to eliminate duplicates Z: 25 17.992 1.935 0.508 0.489 0.875 0.417 CA 1.455 25 residues pruned to eliminate duplicates Z: 81 40.527 2.026 0.784 0.523 0.887 0.562 CB 1.381 81 residues pruned to eliminate duplicates Z: 51 33.672 2.000 0.638 0.549 0.920 0.700 CA 1.506 51 residues pruned to eliminate duplicates Z: 24 19.434 1.984 0.505 0.568 0.870 0.783 CA 1.462 24 residues pruned to eliminate duplicates Z: 24 22.571 1.972 0.560 0.570 0.957 0.826 CA 1.494 24 residues pruned to eliminate duplicates Z: 19 16.359 1.895 0.457 0.525 1.000 0.667 CA 1.362 19 residues pruned to eliminate duplicates Z: 53 38.127 2.025 0.744 0.563 0.942 0.635 CB 1.495 53 residues pruned to eliminate duplicates Z: 108 40.282 2.010 0.643 0.483 0.879 0.579 CB 1.365 108 residues pruned to eliminate duplicates Z: 24 18.859 1.945 0.528 0.560 0.826 0.783 CB 1.510 24 residues pruned to eliminate duplicates Z: 63 35.245 1.952 0.678 0.555 0.935 0.661 CB 1.384 63 residues pruned to eliminate duplicates Z: 6 4.701 1.435 0.635 0.692 0.800 0.400 CB 0.940 6 residues pruned to eliminate duplicates Z: 28 21.671 2.006 0.786 0.497 0.889 0.593 CB 1.314 28 residues pruned to eliminate duplicates Z: 51 29.242 1.989 0.642 0.491 0.920 0.640 CB 1.389 51 residues pruned to eliminate duplicates Z: 25 19.572 1.980 0.760 0.456 0.958 0.708 CB 1.251 25 residues pruned to eliminate duplicates Z: 9 5.924 1.771 0.314 0.446 0.875 0.375 CB 1.087 9 residues pruned to eliminate duplicates Z: 39 23.231 1.920 0.634 0.475 0.974 0.579 CB 1.265 39 residues pruned to eliminate duplicates Z: 29 14.431 1.864 0.617 0.375 0.857 0.429 CB 1.207 29 residues pruned to eliminate duplicates Z: 28 21.732 1.992 0.817 0.475 0.963 0.593 CB 1.230 28 residues pruned to eliminate duplicates Z: 92 41.180 1.967 0.703 0.513 0.912 0.681 CB 1.395 93 residues pruned to eliminate duplicates Z: 7 4.439 1.907 0.311 0.321 0.833 0.500 CB 1.059 7 residues pruned to eliminate duplicates Z: 22 19.772 2.016 0.791 0.496 0.905 0.524 CB 1.326 22 residues pruned to eliminate duplicates Z: 29 19.576 1.978 0.704 0.452 0.929 0.607 CB 1.242 29 residues pruned to eliminate duplicates Z: 48 23.040 1.953 0.586 0.447 0.894 0.574 CB 1.282 48 residues pruned to eliminate duplicates Z: 15 19.203 2.072 0.739 0.552 0.929 0.857 CB 1.459 15 residues pruned to eliminate duplicates Z: 52 27.749 1.981 0.555 0.488 0.902 0.588 CB 1.416 52 residues pruned to eliminate duplicates Z: 31 16.290 1.849 0.525 0.455 0.867 0.400 CB 1.274 31 residues pruned to eliminate duplicates Z: 21 18.865 2.020 0.843 0.479 0.900 0.600 CB 1.286 21 residues pruned to eliminate duplicates Z: 23 22.106 1.993 0.828 0.482 0.955 0.545 CB 1.380 23 residues pruned to eliminate duplicates Z: 37 21.436 1.945 0.649 0.419 0.944 0.444 CB 1.283 37 residues pruned to eliminate duplicates Z: 33 21.424 1.954 0.588 0.452 0.969 0.500 CB 1.323 33 residues pruned to eliminate duplicates Z: 62 30.597 1.942 0.670 0.501 0.902 0.639 CB 1.338 62 residues pruned to eliminate duplicates Z: 38 23.926 1.947 0.620 0.524 0.946 0.649 CB 1.287 38 residues pruned to eliminate duplicates Z: 40 24.359 1.897 0.699 0.521 0.974 0.590 CB 1.216 39 residues pruned to eliminate duplicates Z: 8 6.100 1.480 0.613 0.496 1.000 0.571 CB 0.970 7 residues pruned to eliminate duplicates Z: 6 4.345 1.498 0.431 0.480 0.800 0.600 O 1.156 6 residues pruned to eliminate duplicates Z: 9 9.674 1.872 0.462 0.566 1.000 0.625 CB 1.173 9 residues pruned to eliminate duplicates Z: 9 9.384 1.802 0.424 0.504 1.000 0.625 CB 1.287 9 residues pruned to eliminate duplicates 259 residues left after pruning, divided into chains as follows: A: 7 B: 122 C: 10 D: 120 CC for partial structure against native data = 43.95 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.382, Connect. = 0.697 for dens.mod. cycle 1 = 0.300, Contrast = 0.433, Connect. = 0.721 for dens.mod. cycle 2 = 0.300, Contrast = 0.521, Connect. = 0.751 for dens.mod. cycle 3 = 0.300, Contrast = 0.530, Connect. = 0.753 for dens.mod. cycle 4 = 0.300, Contrast = 0.540, Connect. = 0.755 for dens.mod. cycle 5 = 0.300, Contrast = 0.545, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.551, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.554, Connect. = 0.759 for dens.mod. cycle 8 = 0.300, Contrast = 0.557, Connect. = 0.761 for dens.mod. cycle 9 = 0.300, Contrast = 0.559, Connect. = 0.762 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1176 peaks > 0.5 sigma used to seed fragment search Space for about 311 unique residues taking solvent into account 299 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 45 30.256 2.082 0.640 0.554 0.932 0.614 CB 1.361 B: 57 36.616 2.065 0.712 0.534 0.964 0.625 CB 1.387 45 residues pruned to eliminate duplicates C: 12 9.723 1.807 0.625 0.449 0.818 0.455 CB 1.287 D: 9 17.091 2.173 0.296 0.914 1.000 1.000 CA 1.518 E: 8 4.150 1.569 0.425 0.308 0.714 0.286 N 1.216 F: 23 25.511 2.005 0.887 0.522 0.909 0.500 CB 1.547 G: 42 27.030 2.038 0.665 0.446 0.927 0.537 CB 1.418 42 residues pruned to eliminate duplicates H: 9 18.614 2.222 0.456 0.886 1.000 0.750 CA 1.467 I: 14 14.984 1.977 0.592 0.508 0.846 0.615 CA 1.549 J: 10 19.024 2.036 0.455 0.865 1.000 0.778 CA 1.568 9 residues pruned to eliminate duplicates K: 31 28.010 2.055 0.717 0.609 0.900 0.800 CA 1.452 L: 42 26.649 2.040 0.664 0.477 0.902 0.610 CB 1.391 42 residues pruned to eliminate duplicates M: 42 22.053 2.010 0.570 0.397 0.902 0.488 CB 1.348 42 residues pruned to eliminate duplicates N: 80 35.344 2.025 0.619 0.505 0.899 0.608 CB 1.343 78 residues pruned to eliminate duplicates O: 47 34.187 2.071 0.728 0.552 0.935 0.609 CB 1.433 46 residues pruned to eliminate duplicates P: 9 20.810 2.080 0.697 0.920 1.000 0.875 CA 1.467 9 residues pruned to eliminate duplicates Q: 44 24.481 2.016 0.557 0.497 0.930 0.535 CB 1.282 44 residues pruned to eliminate duplicates R: 10 16.134 2.119 0.417 0.861 1.000 0.778 CA 1.316 9 residues pruned to eliminate duplicates S: 52 31.929 1.929 0.868 0.459 0.922 0.588 CB 1.405 52 residues pruned to eliminate duplicates T: 9 11.617 2.039 -0.007 0.920 1.000 1.000 CA 1.428 9 residues pruned to eliminate duplicates U: 23 16.471 1.892 0.347 0.609 0.955 0.636 CB 1.301 V: 32 23.620 1.931 0.683 0.425 1.000 0.581 CB 1.412 31 residues pruned to eliminate duplicates W: 29 18.020 1.985 0.617 0.458 0.857 0.643 CA 1.292 19 residues pruned to eliminate duplicates X: 28 21.602 1.907 0.721 0.463 0.963 0.519 CB 1.366 20 residues pruned to eliminate duplicates Y: 39 21.152 1.979 0.563 0.449 0.895 0.500 CB 1.306 39 residues pruned to eliminate duplicates Z: 11 22.764 2.068 0.764 0.904 1.000 0.800 CA 1.405 17 residues pruned to eliminate duplicates Z: 39 21.773 1.888 0.554 0.466 0.921 0.500 CB 1.354 Z: 22 12.468 1.763 0.305 0.611 0.905 0.667 CB 1.177 22 residues pruned to eliminate duplicates Z: 22 21.375 2.015 0.835 0.473 0.905 0.667 CB 1.433 29 residues pruned to eliminate duplicates Z: 41 26.154 2.064 0.581 0.512 0.925 0.600 CB 1.354 41 residues pruned to eliminate duplicates Z: 11 14.266 2.009 0.307 0.809 0.900 0.900 CA 1.459 11 residues pruned to eliminate duplicates Z: 22 24.136 2.221 0.565 0.604 0.952 0.667 CA 1.441 23 residues pruned to eliminate duplicates Z: 16 18.326 2.120 0.615 0.576 0.933 0.667 CA 1.377 16 residues pruned to eliminate duplicates Z: 6 7.632 2.014 0.565 0.649 0.800 0.600 N 1.179 Z: 11 19.344 1.943 0.840 0.849 0.900 0.500 CA 1.410 11 residues pruned to eliminate duplicates Z: 17 22.556 2.072 1.039 0.515 0.938 0.750 CB 1.402 17 residues pruned to eliminate duplicates Z: 19 21.084 1.945 0.846 0.486 0.889 0.667 CA 1.579 19 residues pruned to eliminate duplicates Z: 47 37.965 2.087 0.742 0.566 0.957 0.739 CA 1.511 49 residues pruned to eliminate duplicates Z: 34 20.433 1.889 0.459 0.470 0.939 0.576 CB 1.416 32 residues pruned to eliminate duplicates Z: 34 32.027 2.076 0.908 0.547 0.909 0.697 CB 1.479 34 residues pruned to eliminate duplicates Z: 11 18.632 1.915 0.698 0.863 1.000 0.600 CA 1.330 11 residues pruned to eliminate duplicates Z: 46 41.902 2.131 0.774 0.605 0.956 0.644 CA 1.564 46 residues pruned to eliminate duplicates Z: 11 19.585 2.008 0.509 0.864 1.000 0.600 CA 1.498 11 residues pruned to eliminate duplicates Z: 22 24.437 2.068 0.913 0.491 0.905 0.571 CB 1.503 22 residues pruned to eliminate duplicates Z: 12 12.719 1.989 0.625 0.456 0.818 0.727 CB 1.516 12 residues pruned to eliminate duplicates Z: 46 38.372 2.076 0.786 0.571 0.933 0.689 CA 1.543 46 residues pruned to eliminate duplicates Z: 33 27.685 1.954 0.895 0.483 0.969 0.625 CB 1.387 32 residues pruned to eliminate duplicates Z: 9 13.448 1.863 0.542 0.916 1.000 0.750 CA 1.169 9 residues pruned to eliminate duplicates Z: 30 25.491 2.005 0.784 0.567 0.897 0.655 CB 1.383 30 residues pruned to eliminate duplicates Z: 10 17.624 2.113 0.465 0.884 1.000 0.556 CA 1.371 10 residues pruned to eliminate duplicates Z: 31 32.674 2.075 0.795 0.610 0.933 0.700 CA 1.546 31 residues pruned to eliminate duplicates Z: 11 14.955 2.043 0.358 0.881 0.900 0.900 CA 1.371 11 residues pruned to eliminate duplicates Z: 20 15.989 1.841 0.617 0.448 0.895 0.632 CB 1.453 20 residues pruned to eliminate duplicates Z: 8 17.834 2.214 0.555 0.636 1.000 0.857 CA 1.723 8 residues pruned to eliminate duplicates Z: 9 11.459 1.818 0.424 0.910 1.000 0.375 CB 1.109 9 residues pruned to eliminate duplicates Z: 11 13.446 1.882 0.110 0.877 1.000 0.700 CB 1.478 11 residues pruned to eliminate duplicates Z: 45 36.039 2.054 0.804 0.564 0.932 0.614 CA 1.479 45 residues pruned to eliminate duplicates Z: 22 29.271 2.073 0.977 0.483 1.000 0.619 CB 1.586 22 residues pruned to eliminate duplicates Z: 22 17.069 1.971 0.362 0.582 0.952 0.619 CB 1.346 22 residues pruned to eliminate duplicates Z: 21 17.912 1.895 0.336 0.671 0.950 0.700 CB 1.422 21 residues pruned to eliminate duplicates Z: 10 4.598 1.611 0.378 0.419 0.889 0.556 CB 0.845 Z: 11 10.561 1.853 0.104 0.843 0.800 0.600 CB 1.520 11 residues pruned to eliminate duplicates Z: 7 8.526 1.581 0.763 0.697 1.000 0.500 N 1.043 7 residues pruned to eliminate duplicates Z: 11 8.141 1.701 0.399 0.567 0.800 0.500 CB 1.268 11 residues pruned to eliminate duplicates Z: 11 13.474 1.841 0.180 0.826 1.000 0.800 CB 1.480 11 residues pruned to eliminate duplicates Z: 15 9.969 1.949 0.510 0.381 0.857 0.500 CA 1.199 15 residues pruned to eliminate duplicates Z: 9 15.803 1.820 0.943 0.902 1.000 1.000 CB 1.127 9 residues pruned to eliminate duplicates Z: 22 27.799 2.073 1.011 0.488 0.952 0.619 CB 1.547 22 residues pruned to eliminate duplicates Z: 22 28.435 2.181 0.909 0.636 0.905 0.810 CA 1.450 22 residues pruned to eliminate duplicates Z: 11 22.414 2.029 0.780 0.886 1.000 0.700 CA 1.416 11 residues pruned to eliminate duplicates Z: 10 19.772 2.029 0.498 0.899 1.000 0.778 CA 1.550 10 residues pruned to eliminate duplicates Z: 9 14.874 2.132 0.246 0.906 0.875 0.750 CB 1.610 9 residues pruned to eliminate duplicates Z: 10 11.484 1.948 0.474 0.632 0.889 0.889 CA 1.325 10 residues pruned to eliminate duplicates Z: 9 18.501 2.230 0.456 0.837 1.000 0.750 CB 1.506 11 residues pruned to eliminate duplicates Z: 35 35.156 2.098 0.797 0.591 0.971 0.706 CA 1.510 35 residues pruned to eliminate duplicates Z: 10 11.596 1.885 -0.015 0.865 1.000 0.667 CB 1.526 10 residues pruned to eliminate duplicates Z: 9 10.608 1.867 0.503 0.879 1.000 0.750 CB 0.969 9 residues pruned to eliminate duplicates Z: 7 7.949 1.849 0.547 0.504 0.833 0.667 O 1.357 7 residues pruned to eliminate duplicates Z: 13 7.847 1.873 0.510 0.468 0.833 0.583 CA 0.992 13 residues pruned to eliminate duplicates Z: 38 18.032 1.914 0.401 0.439 0.892 0.405 CB 1.320 33 residues pruned to eliminate duplicates Z: 10 15.549 2.083 0.413 0.880 0.889 0.556 CA 1.435 10 residues pruned to eliminate duplicates Z: 9 18.785 2.214 0.386 0.914 1.000 0.750 CB 1.531 9 residues pruned to eliminate duplicates Z: 39 22.992 1.931 0.572 0.465 0.947 0.579 CB 1.344 39 residues pruned to eliminate duplicates Z: 45 34.926 2.077 0.828 0.553 0.932 0.614 CB 1.413 45 residues pruned to eliminate duplicates Z: 44 35.355 2.117 0.728 0.519 0.930 0.744 CA 1.555 54 residues pruned to eliminate duplicates Z: 11 12.072 1.853 0.154 0.840 0.900 0.700 CA 1.480 11 residues pruned to eliminate duplicates Z: 22 16.580 1.929 0.317 0.688 0.905 0.619 CB 1.326 22 residues pruned to eliminate duplicates Z: 21 17.091 1.868 0.435 0.696 0.950 0.650 CB 1.255 21 residues pruned to eliminate duplicates Z: 11 19.688 1.954 0.849 0.887 0.900 0.600 CA 1.380 11 residues pruned to eliminate duplicates Z: 8 9.193 1.898 0.384 0.571 0.857 0.429 CB 1.440 8 residues pruned to eliminate duplicates Z: 32 27.611 1.967 0.813 0.530 0.968 0.677 CB 1.394 33 residues pruned to eliminate duplicates Z: 9 11.845 1.802 0.529 0.652 0.875 0.625 CB 1.508 9 residues pruned to eliminate duplicates Z: 24 23.925 2.077 0.668 0.551 0.957 0.783 CA 1.432 24 residues pruned to eliminate duplicates Z: 30 33.185 2.081 0.814 0.627 0.931 0.724 CA 1.556 30 residues pruned to eliminate duplicates Z: 24 28.334 2.058 1.048 0.509 0.913 0.652 CB 1.521 23 residues pruned to eliminate duplicates Z: 6 3.738 1.651 0.312 0.516 0.600 0.600 C 1.266 Z: 10 10.812 1.890 0.489 0.610 1.000 0.556 CA 1.153 10 residues pruned to eliminate duplicates Z: 26 19.828 1.901 0.518 0.531 0.920 0.680 CB 1.449 26 residues pruned to eliminate duplicates Z: 9 7.709 1.677 0.495 0.609 0.875 0.750 CB 1.121 8 residues pruned to eliminate duplicates Z: 18 13.842 1.730 0.726 0.543 0.941 0.706 CB 1.146 18 residues pruned to eliminate duplicates Z: 10 10.581 1.986 0.490 0.815 0.667 0.667 CA 1.360 10 residues pruned to eliminate duplicates Z: 6 5.093 1.744 -0.050 0.641 1.000 0.800 CB 1.205 Z: 28 22.247 2.122 0.590 0.466 0.852 0.556 CB 1.542 28 residues pruned to eliminate duplicates Z: 10 15.315 1.707 0.857 0.905 1.000 1.000 CB 1.146 10 residues pruned to eliminate duplicates Z: 6 2.363 1.160 0.388 0.465 0.800 0.800 N 0.850 Z: 10 13.919 2.014 0.308 0.913 1.000 0.889 CA 1.246 10 residues pruned to eliminate duplicates Z: 10 18.346 2.106 0.460 0.922 1.000 0.889 CA 1.398 10 residues pruned to eliminate duplicates Z: 7 4.435 1.771 0.266 0.278 0.833 0.500 CB 1.245 7 residues pruned to eliminate duplicates Z: 23 27.791 2.147 0.884 0.578 0.955 0.773 CA 1.423 23 residues pruned to eliminate duplicates Z: 9 11.679 1.872 0.608 0.863 1.000 0.875 CB 1.006 9 residues pruned to eliminate duplicates Z: 12 11.502 1.731 0.145 0.903 1.000 0.909 CB 1.247 12 residues pruned to eliminate duplicates Z: 57 33.592 2.072 0.783 0.524 0.893 0.589 CB 1.329 57 residues pruned to eliminate duplicates Z: 10 8.383 1.824 0.558 0.568 0.778 0.667 CB 1.185 10 residues pruned to eliminate duplicates Z: 11 10.852 1.947 0.685 0.557 0.800 0.700 CA 1.237 11 residues pruned to eliminate duplicates Z: 26 13.925 1.857 0.601 0.512 0.800 0.720 CB 1.157 26 residues pruned to eliminate duplicates Z: 10 18.611 2.033 0.685 0.892 0.889 0.444 CB 1.464 10 residues pruned to eliminate duplicates Z: 7 3.883 1.758 0.029 0.402 1.000 0.667 CB 0.972 Z: 20 17.801 2.075 0.621 0.532 0.895 0.579 CB 1.314 20 residues pruned to eliminate duplicates Z: 9 12.182 1.723 0.627 0.868 1.000 0.750 CB 1.123 9 residues pruned to eliminate duplicates Z: 9 14.085 2.003 0.259 0.924 1.000 1.000 CA 1.387 9 residues pruned to eliminate duplicates Z: 12 9.414 1.811 0.540 0.444 0.909 0.818 CB 1.186 11 residues pruned to eliminate duplicates Z: 24 19.460 1.968 0.479 0.579 0.913 0.826 CA 1.415 24 residues pruned to eliminate duplicates Z: 10 18.630 1.924 0.682 0.899 1.000 0.556 CB 1.372 10 residues pruned to eliminate duplicates Z: 14 19.024 1.991 0.940 0.613 0.923 0.846 CA 1.330 14 residues pruned to eliminate duplicates Z: 9 8.642 1.742 0.234 0.719 1.000 0.875 CB 1.167 Z: 56 32.282 2.064 0.647 0.553 0.891 0.545 CB 1.365 56 residues pruned to eliminate duplicates Z: 42 20.821 2.002 0.482 0.398 0.902 0.585 CB 1.353 42 residues pruned to eliminate duplicates Z: 6 6.965 1.692 0.604 0.663 1.000 0.600 CA 0.987 6 residues pruned to eliminate duplicates Z: 9 5.242 1.686 0.595 0.515 0.750 0.750 CB 0.905 7 residues pruned to eliminate duplicates Z: 9 14.588 1.905 0.527 0.868 1.000 0.625 CA 1.296 9 residues pruned to eliminate duplicates Z: 24 21.029 1.957 0.524 0.591 0.870 0.826 CB 1.549 22 residues pruned to eliminate duplicates Z: 18 18.552 1.962 0.885 0.458 0.941 0.706 CB 1.350 18 residues pruned to eliminate duplicates Z: 9 13.246 1.852 0.631 0.913 1.000 1.000 CB 1.097 9 residues pruned to eliminate duplicates Z: 38 21.269 1.949 0.317 0.595 0.892 0.622 CB 1.395 38 residues pruned to eliminate duplicates Z: 31 26.208 1.979 0.829 0.513 1.000 0.700 CB 1.305 33 residues pruned to eliminate duplicates Z: 11 10.824 1.841 -0.013 0.874 1.000 0.800 CB 1.370 11 residues pruned to eliminate duplicates Z: 47 36.836 2.039 0.734 0.567 0.957 0.630 CA 1.505 47 residues pruned to eliminate duplicates Z: 9 14.686 1.893 0.691 0.896 1.000 0.625 CB 1.162 9 residues pruned to eliminate duplicates Z: 10 16.206 1.977 0.559 0.830 1.000 0.667 CA 1.318 10 residues pruned to eliminate duplicates Z: 39 23.019 2.009 0.627 0.482 0.895 0.605 CB 1.300 39 residues pruned to eliminate duplicates Z: 10 18.274 1.924 0.753 0.905 1.000 1.000 CA 1.285 10 residues pruned to eliminate duplicates Z: 6 5.108 1.686 0.152 0.655 1.000 0.800 CB 1.019 5 residues pruned to eliminate duplicates Z: 23 19.464 1.899 0.859 0.525 0.864 0.636 CB 1.327 30 residues pruned to eliminate duplicates Z: 12 8.464 1.730 0.627 0.387 1.000 0.455 CA 1.022 13 residues pruned to eliminate duplicates Z: 12 16.737 1.945 0.793 0.581 0.909 0.545 CA 1.472 12 residues pruned to eliminate duplicates Z: 6 4.027 1.688 0.034 0.448 0.800 0.600 N 1.361 6 residues pruned to eliminate duplicates Z: 12 15.430 1.823 0.334 0.893 1.000 0.818 CB 1.374 12 residues pruned to eliminate duplicates Z: 11 13.991 1.849 0.410 0.867 1.000 0.700 CA 1.242 11 residues pruned to eliminate duplicates Z: 11 20.693 1.996 0.741 0.913 1.000 0.800 CA 1.332 11 residues pruned to eliminate duplicates Z: 6 3.271 1.664 0.232 0.455 0.600 0.400 C 1.245 6 residues pruned to eliminate duplicates Z: 6 3.776 1.449 0.288 0.612 0.800 0.600 N 1.016 6 residues pruned to eliminate duplicates Z: 24 20.283 2.091 0.604 0.517 0.913 0.609 CA 1.358 24 residues pruned to eliminate duplicates Z: 8 7.059 1.601 0.606 0.671 0.857 0.571 CB 1.034 Z: 7 11.698 1.770 0.724 0.853 1.000 0.833 CB 1.157 Z: 10 10.855 1.866 0.096 0.858 1.000 0.778 CA 1.303 10 residues pruned to eliminate duplicates Z: 12 18.593 1.972 1.019 0.643 0.818 0.545 CA 1.505 12 residues pruned to eliminate duplicates Z: 17 15.036 1.988 0.549 0.559 0.875 0.688 CB 1.318 17 residues pruned to eliminate duplicates Z: 55 40.513 2.111 0.744 0.594 0.944 0.722 CB 1.449 55 residues pruned to eliminate duplicates Z: 15 12.740 1.902 0.483 0.631 0.929 0.857 CA 1.149 15 residues pruned to eliminate duplicates Z: 6 3.488 1.499 0.389 0.578 0.800 0.600 O 0.868 Z: 30 32.437 2.085 0.786 0.630 0.966 0.793 CA 1.483 30 residues pruned to eliminate duplicates Z: 9 5.086 1.605 0.736 0.513 0.875 0.875 CB 0.728 8 residues pruned to eliminate duplicates Z: 9 11.802 2.055 0.044 0.915 1.000 1.000 CA 1.374 9 residues pruned to eliminate duplicates Z: 30 25.617 1.976 0.676 0.545 1.000 0.655 CB 1.375 30 residues pruned to eliminate duplicates Z: 26 16.235 1.731 0.911 0.415 0.880 0.400 CB 1.220 19 residues pruned to eliminate duplicates Z: 6 2.537 1.718 -0.058 0.257 0.800 0.600 CB 1.159 Z: 7 4.252 2.005 0.173 0.451 0.667 0.667 CB 1.164 7 residues pruned to eliminate duplicates Z: 7 2.127 1.291 0.430 0.376 0.833 0.667 N 0.644 Z: 81 36.954 2.031 0.617 0.502 0.913 0.550 CB 1.376 81 residues pruned to eliminate duplicates Z: 31 20.630 1.925 0.615 0.430 0.933 0.567 CB 1.396 40 residues pruned to eliminate duplicates Z: 51 27.282 1.901 0.550 0.519 0.940 0.740 CB 1.367 56 residues pruned to eliminate duplicates Z: 15 8.103 1.580 0.706 0.389 0.857 0.571 CB 1.054 Z: 11 11.246 1.899 0.552 0.776 0.800 0.600 CB 1.182 11 residues pruned to eliminate duplicates Z: 8 13.009 1.848 0.773 0.687 0.857 0.857 CB 1.475 8 residues pruned to eliminate duplicates Z: 6 3.834 1.346 0.525 0.443 0.800 0.600 CA 1.108 Z: 6 3.742 1.553 0.404 0.278 0.800 0.600 N 1.233 Z: 37 25.131 2.063 0.605 0.490 0.917 0.667 CB 1.393 37 residues pruned to eliminate duplicates Z: 6 3.260 1.614 -0.216 0.413 1.000 0.600 N 1.262 Z: 10 14.153 1.935 0.654 0.648 0.889 0.889 CA 1.445 10 residues pruned to eliminate duplicates Z: 28 23.094 1.946 0.778 0.463 0.926 0.704 CB 1.441 43 residues pruned to eliminate duplicates Z: 35 28.757 1.998 0.776 0.532 0.912 0.647 CA 1.476 35 residues pruned to eliminate duplicates Z: 6 5.582 1.712 0.201 0.486 1.000 0.800 N 1.231 6 residues pruned to eliminate duplicates Z: 47 28.265 1.907 0.597 0.490 0.913 0.696 CB 1.515 16 residues pruned to eliminate duplicates Z: 12 5.456 1.626 0.077 0.439 0.818 0.455 CB 1.222 6 residues pruned to eliminate duplicates Z: 25 20.152 1.880 0.686 0.566 0.917 0.625 CB 1.329 25 residues pruned to eliminate duplicates Z: 14 14.620 1.787 0.602 0.568 0.923 0.462 CA 1.437 14 residues pruned to eliminate duplicates Z: 6 3.942 1.897 0.117 0.797 0.600 0.400 CB 1.069 6 residues pruned to eliminate duplicates Z: 29 18.753 1.930 0.675 0.452 0.893 0.536 CB 1.290 29 residues pruned to eliminate duplicates Z: 27 19.023 1.885 0.639 0.506 0.923 0.654 CB 1.301 27 residues pruned to eliminate duplicates Z: 9 12.985 1.880 0.556 0.611 1.000 0.750 CB 1.412 9 residues pruned to eliminate duplicates Z: 43 21.159 1.975 0.534 0.471 0.905 0.571 CB 1.227 43 residues pruned to eliminate duplicates Z: 11 17.785 2.021 0.369 0.899 1.000 0.800 CA 1.453 11 residues pruned to eliminate duplicates Z: 16 23.081 2.202 0.534 0.573 1.000 0.600 CA 1.646 16 residues pruned to eliminate duplicates Z: 32 19.797 1.928 0.553 0.421 0.968 0.452 CB 1.332 32 residues pruned to eliminate duplicates Z: 24 25.421 2.035 0.623 0.661 0.957 0.826 CA 1.445 24 residues pruned to eliminate duplicates Z: 9 4.100 1.449 0.432 0.327 0.875 0.750 CB 0.966 9 residues pruned to eliminate duplicates Z: 13 9.171 1.677 0.344 0.814 0.833 0.667 CB 1.073 13 residues pruned to eliminate duplicates Z: 9 11.816 1.771 0.916 0.878 1.000 1.000 CB 0.894 9 residues pruned to eliminate duplicates Z: 23 21.928 1.978 0.533 0.572 0.909 0.773 CA 1.583 23 residues pruned to eliminate duplicates Z: 27 30.988 2.025 0.850 0.667 0.923 0.615 CB 1.506 27 residues pruned to eliminate duplicates Z: 11 11.485 2.038 0.417 0.565 1.000 0.500 CA 1.181 11 residues pruned to eliminate duplicates Z: 8 12.786 2.029 0.551 0.900 1.000 1.000 CB 1.097 8 residues pruned to eliminate duplicates Z: 11 11.097 2.053 0.321 0.580 0.800 0.700 CA 1.498 11 residues pruned to eliminate duplicates Z: 12 16.052 1.933 0.810 0.523 1.000 0.818 CA 1.352 12 residues pruned to eliminate duplicates Z: 6 8.904 1.849 0.978 0.492 0.800 0.800 CA 1.373 6 residues pruned to eliminate duplicates Z: 6 2.506 1.466 0.286 0.469 0.800 0.600 CB 0.766 Z: 21 16.959 1.935 0.677 0.509 0.900 0.650 CB 1.287 21 residues pruned to eliminate duplicates Z: 6 3.396 1.333 0.347 0.339 1.000 0.400 CB 1.008 Using tripeptides from previous cycle as seeds Z: 7 6.713 1.387 0.457 0.859 1.000 0.833 CB 0.998 Z: 8 4.335 1.330 0.304 0.858 1.000 0.857 CB 0.696 8 residues pruned to eliminate duplicates 8 1.737 1.362 0.523 0.413 1.000 0.571 CB 0.346 ? Z: 12 12.420 1.868 0.161 0.773 1.000 0.818 CB 1.356 12 residues pruned to eliminate duplicates Z: 11 11.092 1.901 -0.080 0.838 1.000 0.800 CA 1.499 11 residues pruned to eliminate duplicates Z: 10 11.593 1.808 0.196 0.826 0.889 0.778 O 1.517 10 residues pruned to eliminate duplicates Z: 11 12.060 1.785 0.162 0.828 1.000 1.000 CA 1.384 11 residues pruned to eliminate duplicates Z: 68 42.019 2.052 0.635 0.590 0.970 0.672 CB 1.448 68 residues pruned to eliminate duplicates Z: 10 11.881 1.872 0.157 0.808 1.000 0.667 CA 1.397 10 residues pruned to eliminate duplicates Z: 11 13.371 1.860 0.175 0.846 1.000 0.900 CA 1.438 11 residues pruned to eliminate duplicates Z: 11 12.268 1.881 0.065 0.830 1.000 0.700 CB 1.456 11 residues pruned to eliminate duplicates Z: 67 41.255 2.056 0.505 0.609 0.985 0.682 CB 1.503 67 residues pruned to eliminate duplicates Z: 33 28.914 2.038 0.562 0.624 1.000 0.719 CB 1.429 33 residues pruned to eliminate duplicates Z: 21 15.749 1.960 0.262 0.601 0.950 0.850 CB 1.361 21 residues pruned to eliminate duplicates Z: 6 5.775 1.335 1.020 0.360 1.000 0.600 C 1.114 6 residues pruned to eliminate duplicates Z: 9 8.621 2.175 0.339 0.413 0.875 0.500 CB 1.311 9 residues pruned to eliminate duplicates Z: 21 15.692 1.970 0.256 0.585 0.950 0.700 CB 1.376 21 residues pruned to eliminate duplicates Z: 55 39.658 2.132 0.629 0.565 0.963 0.704 CB 1.515 55 residues pruned to eliminate duplicates Z: 21 14.488 1.946 0.237 0.538 1.000 0.550 CB 1.296 21 residues pruned to eliminate duplicates Z: 50 30.240 2.036 0.517 0.539 0.918 0.633 CB 1.466 49 residues pruned to eliminate duplicates Z: 6 6.224 1.646 0.979 0.474 0.800 0.600 CA 1.096 6 residues pruned to eliminate duplicates Z: 36 29.434 2.103 0.758 0.498 0.914 0.600 CA 1.475 36 residues pruned to eliminate duplicates Z: 49 35.870 2.094 0.727 0.567 0.917 0.688 CB 1.464 49 residues pruned to eliminate duplicates Z: 21 20.500 2.153 0.465 0.591 0.900 0.800 CB 1.480 21 residues pruned to eliminate duplicates Z: 16 18.569 2.089 0.405 0.571 1.000 0.667 CB 1.525 16 residues pruned to eliminate duplicates Z: 15 20.200 2.092 0.706 0.577 0.929 0.714 CA 1.513 15 residues pruned to eliminate duplicates Z: 55 41.597 2.121 0.728 0.575 0.944 0.685 CB 1.520 55 residues pruned to eliminate duplicates Z: 25 24.855 2.098 0.613 0.540 0.958 0.583 CA 1.504 25 residues pruned to eliminate duplicates Z: 18 15.717 1.952 0.543 0.490 0.941 0.588 CA 1.358 18 residues pruned to eliminate duplicates Z: 45 36.588 2.101 0.657 0.581 0.977 0.636 CA 1.500 45 residues pruned to eliminate duplicates Z: 46 35.054 2.120 0.647 0.591 0.911 0.733 CB 1.506 46 residues pruned to eliminate duplicates Z: 46 40.611 2.096 0.830 0.585 0.978 0.644 CA 1.488 46 residues pruned to eliminate duplicates Z: 6 4.845 1.835 0.631 0.331 0.800 0.400 CB 1.089 6 residues pruned to eliminate duplicates Z: 56 39.520 2.088 0.715 0.565 0.945 0.709 CA 1.478 56 residues pruned to eliminate duplicates Z: 55 42.742 2.126 0.720 0.597 0.944 0.741 CB 1.535 55 residues pruned to eliminate duplicates Z: 45 38.087 2.119 0.690 0.590 0.955 0.682 CA 1.542 45 residues pruned to eliminate duplicates Z: 56 42.663 2.116 0.787 0.557 0.945 0.673 CB 1.523 56 residues pruned to eliminate duplicates Z: 14 14.949 1.815 0.918 0.674 0.923 0.769 CA 1.099 14 residues pruned to eliminate duplicates Z: 44 31.527 2.056 0.582 0.563 0.930 0.674 CA 1.495 44 residues pruned to eliminate duplicates Z: 43 40.692 2.132 0.902 0.599 0.929 0.690 CA 1.517 44 residues pruned to eliminate duplicates Z: 9 18.710 2.049 0.532 0.910 1.000 0.500 CA 1.495 9 residues pruned to eliminate duplicates Z: 56 40.438 2.109 0.671 0.568 0.964 0.709 CB 1.504 56 residues pruned to eliminate duplicates Z: 42 34.106 2.103 0.788 0.568 0.902 0.561 CB 1.470 42 residues pruned to eliminate duplicates Z: 31 34.299 2.127 0.809 0.609 0.967 0.767 CB 1.519 31 residues pruned to eliminate duplicates Z: 34 29.543 2.061 0.750 0.550 0.909 0.697 CB 1.494 34 residues pruned to eliminate duplicates Z: 45 38.861 2.124 0.724 0.575 0.955 0.659 CA 1.560 45 residues pruned to eliminate duplicates Z: 67 42.853 2.066 0.650 0.583 0.955 0.682 CB 1.496 67 residues pruned to eliminate duplicates Z: 66 40.826 2.049 0.688 0.572 0.908 0.615 CB 1.505 66 residues pruned to eliminate duplicates Z: 56 33.015 2.098 0.636 0.527 0.873 0.673 CB 1.448 56 residues pruned to eliminate duplicates Z: 46 37.492 2.087 0.715 0.592 0.933 0.644 CA 1.532 46 residues pruned to eliminate duplicates Z: 67 38.941 2.047 0.608 0.576 0.955 0.606 CB 1.418 67 residues pruned to eliminate duplicates Z: 47 37.601 2.101 0.740 0.564 0.935 0.652 CA 1.525 47 residues pruned to eliminate duplicates Z: 28 39.963 2.131 0.960 0.664 1.000 0.630 CA 1.582 28 residues pruned to eliminate duplicates Z: 28 36.515 2.119 0.792 0.659 1.000 0.704 CB 1.597 28 residues pruned to eliminate duplicates Z: 30 35.367 2.087 0.880 0.611 0.966 0.621 CB 1.560 30 residues pruned to eliminate duplicates Z: 7 11.341 2.018 0.846 0.584 0.833 0.667 N 1.376 7 residues pruned to eliminate duplicates Z: 45 39.449 2.117 0.747 0.569 0.977 0.614 CB 1.539 45 residues pruned to eliminate duplicates Z: 44 39.271 2.114 0.773 0.573 0.977 0.581 CA 1.524 44 residues pruned to eliminate duplicates Z: 58 34.519 2.007 0.670 0.512 0.912 0.719 CA 1.478 58 residues pruned to eliminate duplicates Z: 74 36.740 2.004 0.710 0.526 0.877 0.548 CB 1.396 99 residues pruned to eliminate duplicates Z: 6 3.031 1.475 0.627 0.387 1.000 0.200 CA 0.637 6 residues pruned to eliminate duplicates Z: 8 6.319 1.907 0.466 0.322 0.857 0.429 CA 1.212 8 residues pruned to eliminate duplicates Z: 9 6.770 1.860 0.760 0.495 0.625 0.500 CB 1.176 9 residues pruned to eliminate duplicates Z: 43 35.694 2.122 0.657 0.548 0.952 0.786 CA 1.570 43 residues pruned to eliminate duplicates Z: 34 28.090 2.036 0.680 0.537 0.939 0.485 CB 1.468 34 residues pruned to eliminate duplicates Z: 22 26.839 2.228 0.653 0.568 1.000 0.714 CA 1.489 22 residues pruned to eliminate duplicates Z: 44 38.527 2.110 0.777 0.497 0.977 0.698 CA 1.609 44 residues pruned to eliminate duplicates Z: 23 22.622 2.144 0.636 0.527 0.955 0.773 CA 1.402 23 residues pruned to eliminate duplicates Z: 23 25.569 2.198 0.598 0.570 0.955 0.773 CA 1.519 23 residues pruned to eliminate duplicates Z: 62 37.240 2.023 0.754 0.509 0.951 0.672 CB 1.401 62 residues pruned to eliminate duplicates Z: 10 21.866 2.300 0.430 0.697 1.000 1.000 CA 1.852 10 residues pruned to eliminate duplicates Z: 24 23.520 2.097 0.675 0.534 0.957 0.826 CA 1.413 24 residues pruned to eliminate duplicates Z: 22 27.262 2.206 0.646 0.642 0.952 0.810 CA 1.506 22 residues pruned to eliminate duplicates Z: 24 22.945 2.119 0.641 0.560 0.913 0.739 CA 1.421 24 residues pruned to eliminate duplicates Z: 24 25.444 2.109 0.744 0.624 0.957 0.870 CA 1.341 24 residues pruned to eliminate duplicates Z: 23 21.855 2.133 0.586 0.572 0.955 0.682 CA 1.346 23 residues pruned to eliminate duplicates Z: 19 20.247 2.060 0.587 0.537 0.944 0.778 CA 1.491 19 residues pruned to eliminate duplicates Z: 24 23.419 2.118 0.627 0.559 0.957 0.696 CA 1.400 24 residues pruned to eliminate duplicates Z: 23 21.749 2.135 0.648 0.533 0.909 0.682 CA 1.403 23 residues pruned to eliminate duplicates Z: 27 21.666 2.045 0.501 0.530 0.885 0.538 CB 1.520 27 residues pruned to eliminate duplicates Z: 64 38.979 2.023 0.832 0.503 0.937 0.587 CB 1.410 61 residues pruned to eliminate duplicates Z: 7 6.440 1.764 0.457 0.787 0.667 0.667 CB 1.192 7 residues pruned to eliminate duplicates Z: 63 36.827 2.013 0.768 0.502 0.935 0.613 CB 1.402 63 residues pruned to eliminate duplicates Z: 63 37.644 2.022 0.779 0.505 0.968 0.645 CB 1.367 63 residues pruned to eliminate duplicates Z: 42 28.956 1.988 0.662 0.525 0.927 0.683 CA 1.440 42 residues pruned to eliminate duplicates Z: 10 8.382 1.986 0.665 0.458 0.889 0.556 CB 0.992 10 residues pruned to eliminate duplicates Z: 63 33.660 2.015 0.669 0.496 0.919 0.597 CB 1.389 63 residues pruned to eliminate duplicates Z: 52 35.141 2.052 0.648 0.564 0.902 0.765 CB 1.516 52 residues pruned to eliminate duplicates Z: 33 28.079 2.071 0.609 0.605 0.938 0.688 CB 1.438 33 residues pruned to eliminate duplicates Z: 10 7.330 1.995 0.541 0.474 0.889 0.444 CB 0.918 10 residues pruned to eliminate duplicates Z: 63 33.777 2.010 0.715 0.513 0.919 0.661 CB 1.336 63 residues pruned to eliminate duplicates Z: 31 25.564 2.000 0.874 0.475 0.933 0.633 CB 1.369 31 residues pruned to eliminate duplicates Z: 32 26.511 1.977 0.937 0.464 0.968 0.581 CB 1.333 32 residues pruned to eliminate duplicates Z: 31 27.960 2.010 0.871 0.500 0.967 0.667 CB 1.404 31 residues pruned to eliminate duplicates Z: 32 25.808 1.978 0.832 0.467 0.968 0.613 CB 1.367 32 residues pruned to eliminate duplicates Z: 32 26.368 1.998 0.728 0.454 1.000 0.581 CB 1.437 32 residues pruned to eliminate duplicates Z: 7 5.540 1.691 0.523 0.527 1.000 0.833 CB 0.856 7 residues pruned to eliminate duplicates Z: 23 28.683 2.108 0.842 0.519 0.955 0.727 CB 1.619 23 residues pruned to eliminate duplicates Z: 31 30.674 1.989 0.895 0.544 1.000 0.667 CB 1.423 31 residues pruned to eliminate duplicates Z: 29 23.600 1.963 0.905 0.453 0.964 0.679 CB 1.298 29 residues pruned to eliminate duplicates Z: 24 30.012 2.078 0.921 0.537 1.000 0.739 CB 1.511 24 residues pruned to eliminate duplicates Z: 11 8.635 1.668 0.947 0.502 0.800 0.700 CA 1.049 11 residues pruned to eliminate duplicates Z: 22 26.925 2.023 1.083 0.482 1.000 0.619 CB 1.420 22 residues pruned to eliminate duplicates Z: 33 25.131 1.974 0.753 0.444 1.000 0.531 CB 1.361 33 residues pruned to eliminate duplicates Z: 33 27.055 1.948 0.869 0.474 0.969 0.594 CB 1.392 33 residues pruned to eliminate duplicates Z: 33 28.696 1.963 0.872 0.492 0.969 0.688 CB 1.437 33 residues pruned to eliminate duplicates Z: 31 29.681 1.994 0.926 0.518 1.000 0.667 CB 1.386 31 residues pruned to eliminate duplicates Z: 32 29.546 1.979 0.883 0.487 1.000 0.774 CB 1.442 32 residues pruned to eliminate duplicates Z: 9 9.179 1.711 0.771 0.538 1.000 0.750 CB 1.032 9 residues pruned to eliminate duplicates Z: 32 29.971 1.993 1.059 0.489 0.935 0.548 CB 1.418 32 residues pruned to eliminate duplicates Z: 31 26.851 1.984 0.921 0.504 0.900 0.733 CB 1.423 31 residues pruned to eliminate duplicates Z: 12 11.213 2.021 0.375 0.500 1.000 0.545 CB 1.216 12 residues pruned to eliminate duplicates Z: 10 18.067 2.125 0.831 0.617 1.000 0.667 CB 1.386 11 residues pruned to eliminate duplicates 6 0.993 1.406 0.533 0.309 0.600 0.400 CA 0.424 ? Z: 6 3.711 1.729 0.766 0.235 0.800 0.200 CB 0.924 6 residues pruned to eliminate duplicates Z: 56 32.807 2.068 0.716 0.579 0.909 0.564 CB 1.271 56 residues pruned to eliminate duplicates Z: 25 21.505 2.067 0.701 0.559 0.875 0.667 CB 1.347 25 residues pruned to eliminate duplicates Z: 55 32.830 2.081 0.718 0.499 0.889 0.537 CB 1.408 55 residues pruned to eliminate duplicates Z: 38 25.652 2.080 0.672 0.525 0.892 0.622 CB 1.327 38 residues pruned to eliminate duplicates Z: 42 26.597 2.061 0.627 0.441 0.927 0.537 CB 1.421 42 residues pruned to eliminate duplicates Z: 26 27.690 2.159 0.707 0.541 1.000 0.600 CB 1.443 26 residues pruned to eliminate duplicates Z: 42 26.132 2.063 0.599 0.467 0.951 0.537 CB 1.345 42 residues pruned to eliminate duplicates Z: 39 25.589 1.979 0.662 0.491 0.895 0.553 CA 1.423 39 residues pruned to eliminate duplicates Z: 6 5.898 1.597 0.902 0.371 0.800 0.600 CB 1.247 Z: 6 5.009 1.742 1.099 0.165 0.800 0.600 CA 1.151 6 residues pruned to eliminate duplicates Z: 24 24.678 2.093 0.758 0.574 1.000 0.652 CB 1.302 24 residues pruned to eliminate duplicates Z: 44 26.550 2.064 0.588 0.484 0.930 0.512 CB 1.349 44 residues pruned to eliminate duplicates Z: 59 33.502 2.025 0.720 0.505 0.931 0.586 CB 1.350 59 residues pruned to eliminate duplicates Z: 41 24.008 2.043 0.678 0.418 0.875 0.575 CB 1.380 47 residues pruned to eliminate duplicates Z: 53 30.851 2.015 0.795 0.496 0.865 0.558 CB 1.372 53 residues pruned to eliminate duplicates Z: 38 29.130 2.154 0.684 0.507 0.946 0.622 CB 1.386 38 residues pruned to eliminate duplicates Z: 57 32.462 2.069 0.655 0.545 0.875 0.589 CB 1.385 57 residues pruned to eliminate duplicates Z: 57 30.619 2.022 0.656 0.487 0.929 0.589 CB 1.334 57 residues pruned to eliminate duplicates Z: 38 27.563 2.141 0.591 0.516 0.892 0.595 CB 1.468 38 residues pruned to eliminate duplicates Z: 46 31.683 2.075 0.683 0.544 0.889 0.644 CB 1.457 46 residues pruned to eliminate duplicates Z: 57 33.804 2.087 0.709 0.526 0.875 0.589 CB 1.411 57 residues pruned to eliminate duplicates Z: 38 29.344 2.159 0.653 0.526 0.892 0.595 CB 1.477 38 residues pruned to eliminate duplicates Z: 31 21.341 2.044 0.649 0.420 0.867 0.633 CB 1.451 31 residues pruned to eliminate duplicates Z: 27 24.876 2.136 0.736 0.467 0.846 0.538 CB 1.608 27 residues pruned to eliminate duplicates Z: 16 11.482 1.964 0.443 0.405 0.867 0.533 CA 1.334 16 residues pruned to eliminate duplicates Z: 31 24.498 2.054 0.731 0.459 0.867 0.500 CB 1.513 31 residues pruned to eliminate duplicates Z: 13 10.516 2.091 0.354 0.443 0.750 0.500 CB 1.516 13 residues pruned to eliminate duplicates Z: 40 25.999 2.059 0.713 0.458 0.897 0.462 CB 1.374 40 residues pruned to eliminate duplicates Z: 57 33.509 2.077 0.704 0.550 0.893 0.679 CB 1.350 57 residues pruned to eliminate duplicates Z: 57 32.068 2.076 0.656 0.510 0.911 0.714 CB 1.355 57 residues pruned to eliminate duplicates Z: 28 27.329 2.043 0.856 0.609 0.963 0.741 CB 1.299 28 residues pruned to eliminate duplicates Z: 45 33.725 2.106 0.769 0.535 0.909 0.614 CB 1.450 45 residues pruned to eliminate duplicates Z: 27 25.623 1.932 0.952 0.594 0.962 0.654 CB 1.267 27 residues pruned to eliminate duplicates Z: 28 29.018 1.976 0.994 0.630 0.963 0.667 CB 1.303 28 residues pruned to eliminate duplicates Z: 58 33.616 2.017 0.743 0.520 0.947 0.614 CB 1.311 58 residues pruned to eliminate duplicates Z: 31 22.899 1.957 0.746 0.575 0.933 0.667 CB 1.219 31 residues pruned to eliminate duplicates Z: 29 26.448 1.988 0.898 0.620 0.893 0.643 CA 1.325 29 residues pruned to eliminate duplicates Z: 30 28.542 2.048 0.801 0.580 0.931 0.552 CB 1.429 30 residues pruned to eliminate duplicates Z: 26 28.258 2.016 0.876 0.630 0.960 0.800 CB 1.378 26 residues pruned to eliminate duplicates Z: 31 21.408 1.907 0.726 0.569 0.900 0.633 CB 1.234 31 residues pruned to eliminate duplicates Z: 33 30.720 2.026 0.924 0.537 0.969 0.562 CB 1.387 33 residues pruned to eliminate duplicates Z: 27 33.298 2.062 0.908 0.654 1.000 0.654 CB 1.439 27 residues pruned to eliminate duplicates Z: 32 26.796 1.915 0.810 0.567 0.968 0.742 CB 1.345 32 residues pruned to eliminate duplicates Z: 31 24.293 1.999 0.766 0.572 0.900 0.633 CB 1.302 31 residues pruned to eliminate duplicates Z: 55 35.310 2.065 0.781 0.540 0.926 0.630 CB 1.356 55 residues pruned to eliminate duplicates Z: 56 34.644 2.053 0.788 0.507 0.945 0.582 CB 1.336 56 residues pruned to eliminate duplicates Z: 67 38.770 2.074 0.738 0.537 0.909 0.682 CB 1.404 67 residues pruned to eliminate duplicates Z: 79 41.550 2.059 0.694 0.536 0.936 0.603 CB 1.392 79 residues pruned to eliminate duplicates Z: 7 9.466 1.853 0.871 0.576 0.667 0.667 CB 1.554 7 residues pruned to eliminate duplicates Z: 35 28.049 1.992 0.823 0.548 0.912 0.500 CB 1.386 35 residues pruned to eliminate duplicates Z: 28 20.779 1.890 0.587 0.510 0.926 0.704 CA 1.427 28 residues pruned to eliminate duplicates Z: 7 9.299 1.819 0.939 0.575 0.667 0.667 C 1.502 7 residues pruned to eliminate duplicates Z: 47 26.870 1.953 0.626 0.526 0.870 0.543 CB 1.399 47 residues pruned to eliminate duplicates Z: 80 41.259 2.055 0.743 0.515 0.911 0.633 CB 1.400 80 residues pruned to eliminate duplicates Z: 22 22.110 2.089 0.472 0.613 0.905 0.762 CA 1.557 22 residues pruned to eliminate duplicates Z: 15 16.416 1.965 0.636 0.557 0.857 0.714 CA 1.507 15 residues pruned to eliminate duplicates Z: 27 20.408 1.926 0.553 0.566 0.885 0.654 CB 1.419 27 residues pruned to eliminate duplicates Z: 24 22.499 2.014 0.543 0.583 0.913 0.826 CB 1.526 24 residues pruned to eliminate duplicates Z: 78 42.899 2.093 0.723 0.538 0.896 0.610 CB 1.457 78 residues pruned to eliminate duplicates Z: 17 16.976 2.028 0.366 0.578 0.938 0.875 CA 1.515 17 residues pruned to eliminate duplicates Z: 23 26.029 2.045 0.607 0.593 0.955 0.818 CA 1.619 23 residues pruned to eliminate duplicates Z: 25 18.837 1.870 0.551 0.542 0.917 0.750 CB 1.388 25 residues pruned to eliminate duplicates Z: 25 22.911 2.032 0.614 0.557 0.875 0.792 CB 1.542 25 residues pruned to eliminate duplicates Z: 24 18.112 1.937 0.435 0.532 0.913 0.783 CB 1.442 24 residues pruned to eliminate duplicates Z: 17 19.722 2.040 0.562 0.564 0.938 0.875 CA 1.551 17 residues pruned to eliminate duplicates Z: 24 24.852 2.039 0.676 0.560 0.913 0.826 CB 1.567 24 residues pruned to eliminate duplicates Z: 17 17.345 2.013 0.425 0.584 0.938 0.750 CA 1.488 17 residues pruned to eliminate duplicates Z: 46 29.183 1.969 0.686 0.508 0.911 0.533 CB 1.426 46 residues pruned to eliminate duplicates Z: 53 26.649 1.915 0.699 0.493 0.865 0.519 CB 1.322 53 residues pruned to eliminate duplicates Z: 47 25.215 1.950 0.539 0.474 0.891 0.674 CB 1.427 47 residues pruned to eliminate duplicates Z: 19 16.138 1.917 0.613 0.518 0.778 0.722 CB 1.553 19 residues pruned to eliminate duplicates Z: 107 44.512 2.015 0.699 0.518 0.887 0.604 CB 1.399 107 residues pruned to eliminate duplicates Z: 38 21.360 1.908 0.645 0.465 0.946 0.514 CB 1.225 38 residues pruned to eliminate duplicates Z: 6 6.305 1.802 0.693 0.406 1.000 0.400 CB 1.020 Z: 7 7.843 1.596 0.855 0.434 1.000 0.333 CB 1.159 6 residues pruned to eliminate duplicates Z: 7 7.022 1.649 0.398 0.497 1.000 0.667 CB 1.247 7 residues pruned to eliminate duplicates Z: 6 5.684 1.800 0.553 0.399 1.000 0.600 CB 1.011 6 residues pruned to eliminate duplicates Z: 7 5.739 1.798 0.236 0.453 0.833 0.333 CA 1.328 3 residues pruned to eliminate duplicates Z: 8 9.627 1.878 0.604 0.354 1.000 0.286 CB 1.413 19 residues pruned to eliminate duplicates Z: 24 21.098 1.966 0.821 0.479 0.913 0.609 CB 1.374 24 residues pruned to eliminate duplicates Z: 26 21.447 1.901 0.850 0.502 0.920 0.720 CB 1.323 26 residues pruned to eliminate duplicates Z: 19 18.078 1.962 0.786 0.459 0.889 0.556 CB 1.427 19 residues pruned to eliminate duplicates Z: 19 20.947 1.952 1.001 0.523 1.000 0.667 CB 1.235 19 residues pruned to eliminate duplicates Z: 28 23.422 1.956 0.652 0.507 1.000 0.593 CB 1.386 28 residues pruned to eliminate duplicates Z: 39 23.533 1.920 0.685 0.476 0.921 0.579 CB 1.312 39 residues pruned to eliminate duplicates Z: 28 17.799 1.939 0.467 0.481 0.926 0.519 CB 1.325 28 residues pruned to eliminate duplicates Z: 34 22.115 1.932 0.499 0.485 0.970 0.606 CB 1.392 34 residues pruned to eliminate duplicates Z: 25 16.305 1.959 0.602 0.467 0.917 0.625 CB 1.196 25 residues pruned to eliminate duplicates Z: 34 24.789 1.966 0.591 0.470 0.970 0.636 CB 1.467 34 residues pruned to eliminate duplicates Z: 29 24.953 1.987 0.835 0.527 0.929 0.571 CB 1.356 29 residues pruned to eliminate duplicates Z: 63 30.555 1.954 0.586 0.486 0.903 0.613 CB 1.405 63 residues pruned to eliminate duplicates Z: 34 24.176 1.934 0.578 0.490 0.970 0.576 CB 1.436 34 residues pruned to eliminate duplicates Z: 30 19.099 1.916 0.554 0.492 0.897 0.655 CB 1.340 30 residues pruned to eliminate duplicates Z: 39 21.193 1.921 0.465 0.456 0.947 0.605 CB 1.350 39 residues pruned to eliminate duplicates Z: 22 22.138 1.992 0.699 0.537 0.952 0.619 CB 1.445 22 residues pruned to eliminate duplicates Z: 34 27.707 1.964 0.666 0.537 0.939 0.667 CB 1.513 34 residues pruned to eliminate duplicates Z: 39 25.331 1.923 0.555 0.490 0.974 0.684 CB 1.426 39 residues pruned to eliminate duplicates Z: 32 22.491 1.971 0.578 0.492 0.935 0.484 CB 1.399 32 residues pruned to eliminate duplicates Z: 56 28.821 1.933 0.518 0.536 0.945 0.600 CB 1.352 56 residues pruned to eliminate duplicates Z: 39 24.528 1.942 0.510 0.520 0.974 0.605 CB 1.367 39 residues pruned to eliminate duplicates Z: 9 7.910 1.894 0.242 0.489 0.875 0.500 CB 1.373 9 residues pruned to eliminate duplicates Z: 12 7.929 1.749 0.292 0.535 0.818 0.545 CB 1.249 12 residues pruned to eliminate duplicates Z: 9 15.213 1.940 0.701 0.585 1.000 0.500 CB 1.502 10 residues pruned to eliminate duplicates Z: 7 7.151 1.517 0.635 0.557 1.000 0.333 CA 1.114 6 residues pruned to eliminate duplicates Z: 7 5.815 1.435 0.288 0.747 1.000 1.000 O 1.029 7 residues pruned to eliminate duplicates Z: 6 4.990 1.627 0.439 0.604 0.800 0.800 CB 1.079 6 residues pruned to eliminate duplicates 252 residues left after pruning, divided into chains as follows: A: 6 B: 133 C: 113 CC for partial structure against native data = 43.03 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.400, Connect. = 0.700 for dens.mod. cycle 1 = 0.300, Contrast = 0.449, Connect. = 0.722 for dens.mod. cycle 2 = 0.300, Contrast = 0.533, Connect. = 0.754 for dens.mod. cycle 3 = 0.300, Contrast = 0.537, Connect. = 0.754 for dens.mod. cycle 4 = 0.300, Contrast = 0.545, Connect. = 0.755 for dens.mod. cycle 5 = 0.300, Contrast = 0.548, Connect. = 0.757 for dens.mod. cycle 6 = 0.300, Contrast = 0.552, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.554, Connect. = 0.759 for dens.mod. cycle 8 = 0.300, Contrast = 0.556, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.557, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1184 peaks > 0.5 sigma used to seed fragment search Space for about 311 unique residues taking solvent into account 297 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 55 34.461 2.087 0.704 0.554 0.944 0.630 CB 1.325 B: 50 31.810 2.046 0.675 0.528 0.898 0.653 CB 1.436 43 residues pruned to eliminate duplicates C: 44 33.875 2.079 0.933 0.535 0.907 0.674 CB 1.369 44 residues pruned to eliminate duplicates D: 24 21.274 1.996 0.532 0.551 0.913 0.783 CB 1.511 7 residues pruned to eliminate duplicates E: 21 16.085 1.912 0.359 0.644 0.900 0.800 CB 1.344 F: 23 32.412 2.187 0.807 0.615 1.000 0.864 CA 1.567 G: 27 22.016 1.926 0.639 0.518 0.923 0.577 CB 1.456 27 residues pruned to eliminate duplicates H: 9 16.108 2.116 0.319 0.908 1.000 1.000 CA 1.449 9 residues pruned to eliminate duplicates I: 11 19.987 2.020 0.658 0.887 0.900 0.500 CA 1.512 12 residues pruned to eliminate duplicates J: 13 17.955 1.985 0.658 0.646 0.917 0.750 CA 1.499 K: 23 22.493 2.035 0.680 0.469 0.955 0.636 CB 1.517 L: 39 21.080 1.933 0.742 0.438 0.816 0.579 CB 1.328 39 residues pruned to eliminate duplicates M: 16 19.703 2.030 0.834 0.521 0.867 0.600 CA 1.543 16 residues pruned to eliminate duplicates N: 10 21.523 2.097 0.893 0.888 0.889 0.444 CA 1.465 10 residues pruned to eliminate duplicates O: 32 23.636 1.964 0.698 0.447 0.968 0.516 CB 1.389 23 residues pruned to eliminate duplicates P: 8 8.528 1.807 0.462 0.470 0.857 0.429 N 1.467 8 residues pruned to eliminate duplicates Q: 30 32.469 2.088 0.712 0.634 0.966 0.793 CA 1.541 R: 28 17.532 2.055 0.507 0.428 0.815 0.407 CB 1.442 28 residues pruned to eliminate duplicates S: 27 28.822 2.028 0.704 0.579 0.962 0.846 CA 1.576 27 residues pruned to eliminate duplicates T: 11 19.193 2.008 0.501 0.897 1.000 0.800 CA 1.441 11 residues pruned to eliminate duplicates U: 33 24.406 1.917 0.834 0.552 0.906 0.594 CB 1.287 33 residues pruned to eliminate duplicates V: 23 27.940 2.188 0.834 0.553 0.955 0.591 CA 1.476 23 residues pruned to eliminate duplicates W: 31 26.485 2.001 0.658 0.504 1.000 0.633 CB 1.451 31 residues pruned to eliminate duplicates X: 22 23.097 1.921 0.953 0.556 0.952 0.619 CB 1.336 Y: 13 24.277 2.083 0.774 0.703 1.000 0.917 CB 1.576 15 residues pruned to eliminate duplicates Z: 17 18.484 2.092 0.904 0.526 0.875 0.750 CA 1.292 17 residues pruned to eliminate duplicates Z: 29 24.978 1.994 0.811 0.597 0.893 0.679 CB 1.335 29 residues pruned to eliminate duplicates Z: 34 26.255 2.084 0.819 0.482 0.909 0.576 CB 1.350 34 residues pruned to eliminate duplicates Z: 11 18.739 1.978 0.507 0.840 1.000 0.700 CA 1.483 11 residues pruned to eliminate duplicates Z: 25 25.391 2.115 0.770 0.558 0.875 0.583 CA 1.496 25 residues pruned to eliminate duplicates Z: 32 25.990 1.992 0.702 0.473 0.968 0.677 CB 1.463 32 residues pruned to eliminate duplicates Z: 11 16.362 1.882 0.355 0.913 1.000 0.600 CA 1.436 11 residues pruned to eliminate duplicates Z: 15 21.049 1.969 0.773 0.561 0.929 0.643 N 1.636 15 residues pruned to eliminate duplicates Z: 14 24.047 2.151 0.818 0.624 0.923 0.846 CB 1.644 14 residues pruned to eliminate duplicates Z: 57 30.648 2.039 0.625 0.534 0.911 0.607 CB 1.313 57 residues pruned to eliminate duplicates Z: 25 21.080 2.033 0.723 0.477 0.833 0.500 CB 1.510 22 residues pruned to eliminate duplicates Z: 11 20.531 1.964 0.707 0.888 1.000 0.600 CA 1.396 11 residues pruned to eliminate duplicates Z: 10 16.904 2.099 0.383 0.909 1.000 0.667 CA 1.377 10 residues pruned to eliminate duplicates Z: 23 15.799 1.871 0.377 0.554 0.955 0.591 CB 1.300 22 residues pruned to eliminate duplicates Z: 10 22.404 2.133 0.709 0.909 1.000 0.778 CA 1.454 10 residues pruned to eliminate duplicates Z: 25 28.077 2.061 0.886 0.492 0.958 0.625 CB 1.551 25 residues pruned to eliminate duplicates Z: 9 13.091 1.821 0.650 0.874 1.000 0.875 CB 1.121 9 residues pruned to eliminate duplicates Z: 10 20.229 2.098 0.672 0.907 1.000 0.778 CA 1.366 10 residues pruned to eliminate duplicates Z: 12 15.801 1.864 0.676 0.853 1.000 0.818 CB 1.127 12 residues pruned to eliminate duplicates Z: 40 25.305 1.932 0.717 0.492 0.897 0.590 CB 1.372 40 residues pruned to eliminate duplicates Z: 30 19.728 2.109 0.497 0.460 0.897 0.517 CB 1.348 30 residues pruned to eliminate duplicates Z: 9 14.783 2.144 0.229 0.890 1.000 0.750 CA 1.427 9 residues pruned to eliminate duplicates Z: 9 15.365 1.844 0.869 0.914 1.000 1.000 CB 1.115 9 residues pruned to eliminate duplicates Z: 24 26.803 2.141 0.821 0.575 0.870 0.739 CA 1.533 24 residues pruned to eliminate duplicates Z: 12 12.472 1.994 0.646 0.407 0.909 0.909 CA 1.390 12 residues pruned to eliminate duplicates Z: 46 36.742 2.058 0.866 0.483 0.956 0.644 CB 1.519 56 residues pruned to eliminate duplicates Z: 13 11.127 1.942 0.413 0.623 0.833 0.583 CA 1.251 13 residues pruned to eliminate duplicates Z: 45 34.994 2.098 0.638 0.546 0.955 0.659 CB 1.538 45 residues pruned to eliminate duplicates Z: 10 13.618 2.006 0.515 0.854 1.000 0.889 CA 1.103 10 residues pruned to eliminate duplicates Z: 46 38.920 2.105 0.728 0.590 0.956 0.711 CB 1.532 46 residues pruned to eliminate duplicates Z: 11 4.296 1.585 0.190 0.401 0.900 0.600 CB 0.888 Z: 11 14.139 1.931 0.439 0.862 0.900 0.900 CA 1.313 11 residues pruned to eliminate duplicates Z: 21 15.895 1.854 0.417 0.665 0.900 0.650 CB 1.290 21 residues pruned to eliminate duplicates Z: 6 5.474 1.843 0.160 0.502 0.800 0.400 CB 1.429 6 residues pruned to eliminate duplicates Z: 6 4.303 1.655 0.196 0.640 0.800 0.600 C 1.066 Z: 11 12.090 1.840 0.087 0.849 1.000 0.900 CB 1.417 11 residues pruned to eliminate duplicates Z: 12 7.691 1.696 0.388 0.378 0.909 0.545 CB 1.235 Z: 26 26.119 2.030 0.818 0.482 0.960 0.640 CB 1.501 26 residues pruned to eliminate duplicates Z: 20 20.431 2.053 0.690 0.535 0.895 0.632 CB 1.460 20 residues pruned to eliminate duplicates Z: 32 31.555 2.037 0.907 0.593 0.935 0.742 CB 1.428 32 residues pruned to eliminate duplicates Z: 27 23.701 2.041 0.786 0.467 0.923 0.577 CA 1.429 28 residues pruned to eliminate duplicates Z: 31 21.815 1.923 0.596 0.495 0.967 0.533 CB 1.348 33 residues pruned to eliminate duplicates Z: 10 15.962 1.780 0.750 0.929 1.000 1.000 CB 1.195 10 residues pruned to eliminate duplicates Z: 13 11.599 1.708 0.256 0.780 1.000 0.583 CB 1.220 12 residues pruned to eliminate duplicates Z: 12 14.190 1.680 0.282 0.863 1.000 0.818 N 1.458 12 residues pruned to eliminate duplicates Z: 40 36.106 2.099 0.795 0.527 0.974 0.615 CA 1.533 40 residues pruned to eliminate duplicates Z: 32 19.615 1.878 0.563 0.488 0.968 0.581 CB 1.255 32 residues pruned to eliminate duplicates Z: 11 19.195 2.002 0.710 0.812 0.900 0.600 CA 1.502 11 residues pruned to eliminate duplicates Z: 6 5.109 1.933 -0.289 0.824 1.000 0.800 CB 1.256 Z: 17 10.366 1.919 0.534 0.344 0.812 0.562 CA 1.284 17 residues pruned to eliminate duplicates Z: 45 35.228 2.086 0.671 0.566 0.909 0.750 CB 1.573 45 residues pruned to eliminate duplicates Z: 47 37.547 2.082 0.691 0.575 0.957 0.630 CB 1.529 46 residues pruned to eliminate duplicates Z: 24 26.801 2.079 0.640 0.608 0.957 0.739 CA 1.546 24 residues pruned to eliminate duplicates Z: 28 26.094 1.949 0.789 0.637 0.926 0.704 CB 1.368 28 residues pruned to eliminate duplicates Z: 12 10.488 1.772 0.536 0.518 1.000 0.727 CB 1.141 10 residues pruned to eliminate duplicates Z: 68 38.492 2.027 0.636 0.560 0.910 0.672 CA 1.470 70 residues pruned to eliminate duplicates Z: 9 14.289 1.818 0.818 0.872 1.000 0.875 CB 1.114 9 residues pruned to eliminate duplicates Z: 11 16.012 1.884 0.232 0.872 1.000 0.800 CB 1.590 11 residues pruned to eliminate duplicates Z: 55 31.172 2.046 0.696 0.513 0.889 0.593 CB 1.357 55 residues pruned to eliminate duplicates Z: 12 16.007 1.793 0.641 0.884 0.909 0.545 CA 1.303 12 residues pruned to eliminate duplicates Z: 18 12.705 2.001 0.502 0.376 0.882 0.647 CB 1.326 18 residues pruned to eliminate duplicates Z: 12 10.783 1.752 0.016 0.823 1.000 0.455 CB 1.381 12 residues pruned to eliminate duplicates Z: 7 5.979 1.221 0.622 0.771 1.000 0.500 O 0.970 6 residues pruned to eliminate duplicates Z: 28 26.437 1.978 0.785 0.593 0.963 0.556 CB 1.369 28 residues pruned to eliminate duplicates Z: 33 27.098 2.061 0.582 0.603 0.969 0.750 CB 1.375 22 residues pruned to eliminate duplicates Z: 46 33.657 2.077 0.643 0.580 0.911 0.756 CA 1.495 46 residues pruned to eliminate duplicates Z: 11 20.490 1.943 0.746 0.919 1.000 0.800 CA 1.346 11 residues pruned to eliminate duplicates Z: 45 36.429 2.106 0.698 0.595 0.932 0.750 CA 1.505 45 residues pruned to eliminate duplicates Z: 19 14.999 1.719 0.557 0.571 1.000 0.778 CA 1.234 19 residues pruned to eliminate duplicates Z: 16 26.184 2.124 0.917 0.512 1.000 0.800 CB 1.641 16 residues pruned to eliminate duplicates Z: 22 24.504 2.120 0.562 0.629 1.000 0.667 CB 1.430 22 residues pruned to eliminate duplicates Z: 18 15.392 1.974 0.611 0.535 0.882 0.706 CB 1.285 18 residues pruned to eliminate duplicates Z: 11 3.681 1.462 0.784 0.245 0.700 0.300 CB 0.855 7 residues pruned to eliminate duplicates Z: 24 23.770 2.025 0.602 0.576 0.913 0.609 CB 1.554 24 residues pruned to eliminate duplicates Z: 8 8.215 1.715 0.974 0.533 0.714 0.571 CB 1.242 8 residues pruned to eliminate duplicates Z: 27 25.390 1.941 0.781 0.524 0.962 0.692 CA 1.462 27 residues pruned to eliminate duplicates Z: 9 11.543 1.883 0.614 0.603 0.875 0.625 CA 1.390 9 residues pruned to eliminate duplicates Z: 20 21.100 2.003 0.806 0.536 0.895 0.684 CB 1.443 20 residues pruned to eliminate duplicates 6 0.898 1.611 0.408 0.355 0.600 0.400 CB 0.345 ? Z: 8 15.699 2.124 0.575 0.614 1.000 1.000 CB 1.592 8 residues pruned to eliminate duplicates Z: 7 4.493 1.701 -0.081 0.508 1.000 0.833 CB 1.164 Z: 11 11.433 1.690 0.123 0.864 1.000 0.800 CA 1.397 10 residues pruned to eliminate duplicates Z: 7 9.029 2.283 -0.208 0.896 1.000 1.000 CB 1.460 7 residues pruned to eliminate duplicates Z: 10 16.432 2.107 0.613 0.837 1.000 0.667 CA 1.205 10 residues pruned to eliminate duplicates Z: 9 6.447 1.656 0.508 0.613 0.875 0.625 CB 0.937 Z: 22 20.364 1.893 0.834 0.606 0.952 0.810 CB 1.214 22 residues pruned to eliminate duplicates 7 1.473 1.428 0.481 0.242 0.500 0.333 N 0.767 ? Z: 12 15.529 1.843 0.328 0.866 1.000 0.818 CB 1.400 12 residues pruned to eliminate duplicates Z: 40 34.475 2.064 0.703 0.599 0.923 0.769 CA 1.548 40 residues pruned to eliminate duplicates Z: 34 30.153 2.057 0.785 0.572 0.909 0.727 CB 1.467 34 residues pruned to eliminate duplicates Z: 11 12.279 1.858 0.066 0.868 1.000 0.700 CB 1.432 11 residues pruned to eliminate duplicates Z: 32 27.534 1.936 0.821 0.513 0.968 0.677 CB 1.430 32 residues pruned to eliminate duplicates Z: 11 12.966 1.598 0.342 0.868 1.000 0.900 N 1.397 11 residues pruned to eliminate duplicates Z: 31 18.284 1.888 0.553 0.491 0.900 0.633 CB 1.277 31 residues pruned to eliminate duplicates Z: 10 10.245 2.024 0.328 0.805 1.000 0.889 CA 0.973 10 residues pruned to eliminate duplicates Z: 13 9.923 1.893 0.353 0.588 0.833 0.500 CA 1.234 13 residues pruned to eliminate duplicates Z: 7 7.026 1.826 0.562 0.522 0.833 0.833 CB 1.181 Z: 63 27.892 1.900 0.557 0.497 0.903 0.597 CB 1.330 55 residues pruned to eliminate duplicates Z: 9 6.890 1.818 0.319 0.565 0.875 0.750 CB 1.090 7 residues pruned to eliminate duplicates Z: 10 16.702 2.131 0.439 0.912 1.000 0.556 CA 1.285 10 residues pruned to eliminate duplicates Z: 35 25.208 1.872 0.874 0.548 0.941 0.588 CB 1.250 35 residues pruned to eliminate duplicates Z: 11 13.227 1.983 0.433 0.661 1.000 0.700 CA 1.267 11 residues pruned to eliminate duplicates Z: 6 15.579 1.806 0.793 0.813 1.000 1.000 CA 1.638 6 residues pruned to eliminate duplicates Z: 11 16.746 1.750 0.933 0.891 1.000 0.800 CB 1.125 11 residues pruned to eliminate duplicates Z: 14 5.879 1.752 0.534 0.316 0.769 0.538 CB 0.967 14 residues pruned to eliminate duplicates Z: 13 14.529 1.797 0.598 0.842 0.917 0.833 CA 1.187 13 residues pruned to eliminate duplicates Z: 12 16.088 2.003 0.607 0.595 0.909 0.636 CA 1.515 12 residues pruned to eliminate duplicates Z: 9 3.798 1.601 0.269 0.340 0.875 0.625 CB 0.899 11 residues pruned to eliminate duplicates Z: 23 23.634 2.057 0.461 0.602 0.955 0.773 CB 1.595 23 residues pruned to eliminate duplicates Z: 46 36.337 2.068 0.747 0.580 0.933 0.622 CB 1.487 46 residues pruned to eliminate duplicates Z: 6 2.141 1.536 0.467 0.560 0.800 0.600 CB 0.501 Z: 10 7.665 1.680 0.513 0.366 0.889 0.778 O 1.305 5 residues pruned to eliminate duplicates Z: 7 6.126 1.762 0.132 0.815 0.833 0.667 CB 1.145 7 residues pruned to eliminate duplicates Z: 6 3.922 1.451 0.685 0.501 0.800 0.600 CB 0.896 Z: 12 5.475 1.627 0.378 0.383 0.818 0.545 CA 1.019 12 residues pruned to eliminate duplicates Z: 7 7.679 1.734 0.299 0.875 0.833 0.500 CB 1.215 10 residues pruned to eliminate duplicates Z: 21 8.816 1.614 0.370 0.363 0.750 0.450 CB 1.377 20 residues pruned to eliminate duplicates Z: 19 13.883 1.817 0.615 0.451 0.944 0.667 CB 1.242 19 residues pruned to eliminate duplicates Z: 11 9.618 1.886 0.384 0.577 0.900 0.500 CB 1.201 11 residues pruned to eliminate duplicates Z: 19 11.246 1.916 0.650 0.386 0.889 0.444 CB 1.065 19 residues pruned to eliminate duplicates Z: 9 5.313 1.710 0.522 0.460 1.000 0.625 CB 0.752 8 residues pruned to eliminate duplicates Z: 9 2.505 1.283 0.403 0.335 0.875 0.500 CB 0.673 Z: 21 23.288 1.987 0.775 0.591 0.950 0.650 CB 1.425 21 residues pruned to eliminate duplicates Z: 8 4.108 1.839 0.186 0.347 0.857 0.429 CB 0.981 8 residues pruned to eliminate duplicates Z: 9 12.066 1.821 0.431 0.763 1.000 1.000 CB 1.296 7 residues pruned to eliminate duplicates Z: 12 13.741 1.891 0.343 0.804 1.000 0.818 CA 1.251 12 residues pruned to eliminate duplicates Z: 9 9.057 1.794 0.430 0.912 1.000 1.000 CB 0.884 9 residues pruned to eliminate duplicates Z: 6 2.042 1.715 -0.170 0.674 0.800 0.800 CB 0.683 6 residues pruned to eliminate duplicates Z: 11 21.104 2.028 0.674 0.916 1.000 0.600 CA 1.387 11 residues pruned to eliminate duplicates Z: 12 21.765 1.859 0.831 0.882 1.000 0.727 CB 1.396 12 residues pruned to eliminate duplicates Z: 6 6.308 1.616 0.397 0.792 1.000 0.600 N 0.967 6 residues pruned to eliminate duplicates Z: 14 12.896 1.983 0.371 0.625 0.846 0.769 CB 1.382 14 residues pruned to eliminate duplicates Z: 11 10.529 1.746 0.510 0.539 1.000 0.600 CB 1.215 13 residues pruned to eliminate duplicates Z: 14 11.609 1.884 0.460 0.531 0.846 0.692 CB 1.342 14 residues pruned to eliminate duplicates Z: 56 28.552 2.023 0.720 0.520 0.855 0.618 CB 1.269 56 residues pruned to eliminate duplicates Z: 6 3.967 1.650 0.315 0.301 1.000 0.400 CB 1.020 6 residues pruned to eliminate duplicates Z: 61 34.276 2.022 0.710 0.538 0.917 0.617 CB 1.345 61 residues pruned to eliminate duplicates Z: 8 5.432 1.570 0.246 0.483 1.000 0.571 CA 1.068 8 residues pruned to eliminate duplicates Z: 14 9.577 1.566 0.739 0.484 0.923 0.538 CA 1.073 14 residues pruned to eliminate duplicates 6 1.540 1.341 0.190 0.401 0.800 0.600 CB 0.599 ? Z: 7 4.735 1.628 0.071 0.705 0.833 0.833 CB 1.105 Z: 10 18.950 2.135 0.578 0.913 1.000 0.556 CA 1.327 10 residues pruned to eliminate duplicates Z: 41 36.057 2.099 0.669 0.607 0.950 0.775 CA 1.548 41 residues pruned to eliminate duplicates Z: 10 12.630 2.106 0.237 0.827 1.000 0.667 CA 1.217 10 residues pruned to eliminate duplicates Z: 12 15.159 1.795 0.455 0.919 1.000 0.909 CB 1.233 12 residues pruned to eliminate duplicates Z: 10 15.582 2.004 0.353 0.876 1.000 0.444 CA 1.391 10 residues pruned to eliminate duplicates Z: 9 12.241 1.854 0.579 0.905 1.000 0.625 CB 1.052 9 residues pruned to eliminate duplicates Z: 9 11.637 1.690 0.266 0.823 1.000 0.875 O 1.453 9 residues pruned to eliminate duplicates Z: 10 10.961 2.075 -0.011 0.846 1.000 0.889 CA 1.323 10 residues pruned to eliminate duplicates Z: 6 5.880 1.926 0.230 0.774 0.800 0.400 CB 1.090 6 residues pruned to eliminate duplicates Z: 24 21.167 2.010 0.516 0.567 0.913 0.826 CB 1.487 24 residues pruned to eliminate duplicates Z: 12 15.455 2.033 0.509 0.644 0.909 0.727 CB 1.460 12 residues pruned to eliminate duplicates Z: 7 5.219 1.541 0.162 0.657 1.000 0.833 CB 1.028 7 residues pruned to eliminate duplicates Z: 14 20.567 2.059 0.978 0.573 0.923 0.692 CA 1.414 14 residues pruned to eliminate duplicates Z: 47 35.073 2.052 0.679 0.559 0.957 0.652 CB 1.482 47 residues pruned to eliminate duplicates Z: 31 29.063 1.978 0.881 0.543 0.967 0.667 CB 1.415 31 residues pruned to eliminate duplicates Z: 47 27.140 1.999 0.654 0.544 0.913 0.696 CB 1.269 47 residues pruned to eliminate duplicates Z: 31 30.964 2.051 0.796 0.636 0.967 0.733 CB 1.397 31 residues pruned to eliminate duplicates Z: 38 29.677 2.113 0.675 0.515 0.919 0.568 CB 1.478 40 residues pruned to eliminate duplicates Z: 9 16.809 1.995 0.620 0.714 1.000 0.875 CA 1.515 9 residues pruned to eliminate duplicates Z: 9 3.972 1.483 0.156 0.583 0.750 0.625 CB 1.008 Z: 22 21.973 2.081 0.417 0.603 0.952 0.810 CB 1.548 22 residues pruned to eliminate duplicates Z: 15 19.845 1.932 0.739 0.710 0.929 0.714 CB 1.405 15 residues pruned to eliminate duplicates Z: 10 14.865 2.052 0.690 0.642 0.889 0.889 CA 1.408 10 residues pruned to eliminate duplicates Z: 11 8.074 1.512 0.661 0.636 1.000 0.700 CB 0.894 10 residues pruned to eliminate duplicates Z: 8 2.832 1.281 0.230 0.575 0.857 0.571 N 0.737 Z: 22 11.159 1.809 0.307 0.400 0.762 0.524 CB 1.501 22 residues pruned to eliminate duplicates Z: 10 14.241 1.796 0.387 0.884 1.000 0.444 CB 1.377 10 residues pruned to eliminate duplicates Z: 8 9.308 1.887 0.494 0.827 0.857 0.571 CB 1.097 8 residues pruned to eliminate duplicates Z: 6 4.255 1.481 0.215 0.391 1.000 0.800 CB 1.188 6 residues pruned to eliminate duplicates Z: 8 12.146 1.730 1.098 0.688 0.857 0.857 CA 1.242 8 residues pruned to eliminate duplicates Z: 13 14.712 1.728 0.813 0.545 0.917 0.583 CA 1.415 13 residues pruned to eliminate duplicates Z: 32 19.929 1.903 0.572 0.457 0.903 0.645 CB 1.384 32 residues pruned to eliminate duplicates Z: 12 11.398 2.088 0.370 0.557 0.909 0.455 CB 1.251 12 residues pruned to eliminate duplicates Z: 6 6.512 1.754 0.110 0.826 1.000 0.600 CB 1.128 6 residues pruned to eliminate duplicates Z: 31 26.832 1.956 0.779 0.562 0.967 0.700 CB 1.372 31 residues pruned to eliminate duplicates Z: 14 13.831 1.952 0.503 0.615 0.846 0.846 CB 1.386 14 residues pruned to eliminate duplicates Z: 8 14.057 1.913 1.002 0.540 1.000 0.857 CB 1.334 8 residues pruned to eliminate duplicates Z: 23 22.461 1.943 0.750 0.687 0.864 0.500 CB 1.373 23 residues pruned to eliminate duplicates Z: 17 12.293 1.635 0.847 0.507 0.875 0.625 CB 1.155 17 residues pruned to eliminate duplicates Z: 20 24.114 1.947 0.827 0.471 1.000 0.737 CA 1.601 20 residues pruned to eliminate duplicates Z: 22 27.367 2.047 0.928 0.534 0.952 0.762 CB 1.537 22 residues pruned to eliminate duplicates Z: 7 4.848 1.677 0.019 0.550 0.833 0.667 CB 1.323 Z: 53 37.573 2.028 0.848 0.549 0.923 0.673 CB 1.436 53 residues pruned to eliminate duplicates 6 0.964 1.370 -0.174 0.298 0.600 0.600 CB 0.797 ? Z: 20 18.858 1.919 0.798 0.593 0.895 0.684 CB 1.282 20 residues pruned to eliminate duplicates Z: 9 2.283 1.631 0.653 0.268 0.625 0.125 CB 0.624 9 residues pruned to eliminate duplicates Z: 19 15.590 1.824 0.562 0.453 0.944 0.444 CB 1.433 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 6.753 1.298 0.650 0.840 1.000 0.571 CB 0.890 Z: 6 5.948 1.513 0.607 0.777 1.000 0.800 CB 0.857 6 residues pruned to eliminate duplicates Z: 6 3.830 1.427 0.303 0.676 1.000 0.800 CB 0.784 6 residues pruned to eliminate duplicates Z: 8 5.184 1.419 0.352 0.680 1.000 0.857 CB 0.865 7 residues pruned to eliminate duplicates Z: 12 10.987 1.749 -0.026 0.895 1.000 0.909 CA 1.394 12 residues pruned to eliminate duplicates Z: 11 13.720 1.868 0.191 0.837 1.000 0.600 CA 1.459 11 residues pruned to eliminate duplicates Z: 11 12.254 1.900 -0.010 0.860 1.000 0.700 CA 1.516 12 residues pruned to eliminate duplicates Z: 11 11.710 1.777 0.051 0.862 1.000 0.800 CA 1.455 11 residues pruned to eliminate duplicates Z: 11 11.974 1.896 -0.088 0.863 1.000 0.900 CB 1.606 11 residues pruned to eliminate duplicates Z: 12 11.393 1.861 -0.035 0.784 1.000 0.818 CA 1.490 12 residues pruned to eliminate duplicates Z: 12 12.325 1.857 0.153 0.706 1.000 0.364 CA 1.439 12 residues pruned to eliminate duplicates Z: 21 17.461 1.951 0.511 0.633 0.900 0.550 CB 1.299 21 residues pruned to eliminate duplicates Z: 37 25.596 1.999 0.471 0.595 0.917 0.639 CA 1.445 37 residues pruned to eliminate duplicates Z: 14 12.529 1.720 0.178 0.720 1.000 0.769 CA 1.406 13 residues pruned to eliminate duplicates Z: 13 12.353 1.796 0.148 0.710 1.000 0.833 CA 1.429 13 residues pruned to eliminate duplicates Z: 68 42.673 2.029 0.658 0.582 0.955 0.672 CA 1.500 69 residues pruned to eliminate duplicates Z: 6 2.690 1.408 0.409 0.294 0.800 0.600 N 0.955 6 residues pruned to eliminate duplicates Z: 21 18.369 1.916 0.419 0.628 0.950 0.550 CB 1.410 21 residues pruned to eliminate duplicates Z: 21 17.319 1.956 0.336 0.599 0.950 0.750 CB 1.420 21 residues pruned to eliminate duplicates Z: 35 21.844 1.886 0.587 0.460 0.971 0.588 CB 1.343 35 residues pruned to eliminate duplicates Z: 55 41.525 2.093 0.708 0.587 0.963 0.685 CB 1.510 55 residues pruned to eliminate duplicates Z: 6 4.258 1.808 0.632 0.215 0.800 0.600 CA 1.129 6 residues pruned to eliminate duplicates Z: 55 41.692 2.103 0.770 0.560 0.944 0.759 CB 1.522 55 residues pruned to eliminate duplicates Z: 55 37.312 2.114 0.671 0.546 0.926 0.704 CB 1.484 55 residues pruned to eliminate duplicates Z: 6 7.410 1.696 0.685 0.373 1.000 0.400 CA 1.329 6 residues pruned to eliminate duplicates Z: 46 37.579 2.087 0.687 0.589 0.956 0.778 CA 1.528 46 residues pruned to eliminate duplicates Z: 27 16.480 2.066 0.432 0.479 0.885 0.538 CB 1.262 27 residues pruned to eliminate duplicates Z: 45 35.951 2.081 0.673 0.593 0.955 0.705 CA 1.492 45 residues pruned to eliminate duplicates Z: 46 39.910 2.119 0.763 0.598 0.933 0.711 CA 1.554 46 residues pruned to eliminate duplicates Z: 47 38.372 2.086 0.719 0.582 0.957 0.652 CA 1.524 46 residues pruned to eliminate duplicates Z: 6 2.562 1.908 0.434 0.198 0.800 0.600 CB 0.750 6 residues pruned to eliminate duplicates Z: 45 39.717 2.106 0.775 0.599 0.955 0.727 CA 1.528 46 residues pruned to eliminate duplicates Z: 6 2.635 1.604 0.358 0.448 0.800 0.200 CB 0.713 6 residues pruned to eliminate duplicates Z: 33 32.749 2.113 0.756 0.592 0.938 0.719 CB 1.524 33 residues pruned to eliminate duplicates Z: 46 35.993 2.069 0.772 0.575 0.911 0.800 CB 1.493 46 residues pruned to eliminate duplicates Z: 45 37.709 2.121 0.663 0.580 0.955 0.705 CA 1.564 45 residues pruned to eliminate duplicates Z: 31 32.348 2.058 0.848 0.604 0.967 0.700 CA 1.456 31 residues pruned to eliminate duplicates Z: 35 30.649 2.053 0.786 0.542 0.941 0.647 CB 1.462 35 residues pruned to eliminate duplicates Z: 33 31.394 2.101 0.697 0.572 0.938 0.750 CB 1.549 33 residues pruned to eliminate duplicates Z: 46 36.993 2.098 0.698 0.577 0.956 0.733 CB 1.504 46 residues pruned to eliminate duplicates Z: 14 16.148 1.869 0.617 0.679 1.000 0.538 CA 1.257 14 residues pruned to eliminate duplicates Z: 30 30.582 2.070 0.748 0.599 0.931 0.621 CA 1.534 30 residues pruned to eliminate duplicates Z: 31 35.984 2.061 0.867 0.637 0.967 0.700 CB 1.553 31 residues pruned to eliminate duplicates Z: 34 31.606 2.059 0.830 0.565 0.939 0.515 CB 1.460 34 residues pruned to eliminate duplicates Z: 27 27.395 2.001 0.813 0.580 0.962 0.654 CB 1.426 27 residues pruned to eliminate duplicates Z: 46 35.662 2.065 0.741 0.556 0.911 0.644 CA 1.536 46 residues pruned to eliminate duplicates Z: 22 28.161 2.030 0.826 0.669 0.952 0.524 CB 1.489 22 residues pruned to eliminate duplicates Z: 22 31.566 2.096 0.805 0.658 1.000 0.714 CB 1.573 22 residues pruned to eliminate duplicates Z: 11 21.005 1.908 0.750 0.895 1.000 0.500 CB 1.427 11 residues pruned to eliminate duplicates Z: 30 34.255 2.075 0.837 0.619 0.966 0.690 CA 1.544 30 residues pruned to eliminate duplicates Z: 45 39.580 2.092 0.839 0.575 0.932 0.682 CA 1.548 45 residues pruned to eliminate duplicates Z: 32 33.209 2.082 0.849 0.604 0.935 0.710 CB 1.500 32 residues pruned to eliminate duplicates Z: 11 18.339 2.096 0.752 0.481 1.000 0.800 CA 1.611 11 residues pruned to eliminate duplicates Z: 6 7.192 1.786 0.839 0.307 1.000 0.600 CA 1.213 6 residues pruned to eliminate duplicates Z: 47 36.219 2.091 0.728 0.570 0.935 0.587 CB 1.478 47 residues pruned to eliminate duplicates Z: 46 40.179 2.066 0.876 0.591 0.956 0.644 CB 1.482 45 residues pruned to eliminate duplicates Z: 6 4.889 1.372 0.778 0.465 1.000 0.600 N 0.929 6 residues pruned to eliminate duplicates Z: 46 38.033 2.092 0.802 0.578 0.933 0.644 CB 1.495 46 residues pruned to eliminate duplicates Z: 30 33.933 2.076 0.757 0.628 1.000 0.724 CB 1.532 30 residues pruned to eliminate duplicates Z: 46 30.265 2.036 0.616 0.529 0.889 0.622 CB 1.500 46 residues pruned to eliminate duplicates Z: 103 44.346 2.023 0.584 0.533 0.931 0.657 CB 1.423 123 residues pruned to eliminate duplicates Z: 6 2.428 1.608 0.668 0.206 0.800 0.400 CA 0.717 6 residues pruned to eliminate duplicates Z: 64 35.321 2.031 0.619 0.496 0.952 0.683 CB 1.426 41 residues pruned to eliminate duplicates Z: 6 6.805 1.663 0.736 0.441 1.000 0.600 CA 1.121 6 residues pruned to eliminate duplicates Z: 32 24.005 2.088 0.587 0.557 0.903 0.677 CB 1.363 32 residues pruned to eliminate duplicates Z: 24 29.350 2.147 0.865 0.542 0.957 0.739 CA 1.533 24 residues pruned to eliminate duplicates Z: 25 23.586 2.073 0.790 0.517 0.875 0.667 CA 1.459 25 residues pruned to eliminate duplicates Z: 25 23.227 2.120 0.493 0.536 0.958 0.750 CA 1.508 25 residues pruned to eliminate duplicates Z: 25 27.118 2.129 0.560 0.567 1.000 0.625 CB 1.562 25 residues pruned to eliminate duplicates Z: 19 20.641 2.070 0.486 0.532 1.000 0.889 CA 1.533 19 residues pruned to eliminate duplicates Z: 24 23.602 2.122 0.604 0.557 0.957 0.739 CA 1.431 24 residues pruned to eliminate duplicates Z: 23 30.018 2.220 0.732 0.560 1.000 0.727 CA 1.571 23 residues pruned to eliminate duplicates Z: 25 23.540 2.113 0.620 0.520 0.875 0.708 CA 1.573 25 residues pruned to eliminate duplicates Z: 24 25.216 2.132 0.658 0.585 0.957 0.826 CA 1.434 24 residues pruned to eliminate duplicates Z: 46 38.816 2.118 0.773 0.522 0.956 0.733 CB 1.577 46 residues pruned to eliminate duplicates Z: 34 20.717 2.023 0.424 0.527 0.879 0.576 CB 1.387 34 residues pruned to eliminate duplicates Z: 34 26.847 2.078 0.661 0.571 0.939 0.727 CB 1.346 34 residues pruned to eliminate duplicates Z: 22 25.761 2.148 0.631 0.619 1.000 0.810 CA 1.434 22 residues pruned to eliminate duplicates Z: 55 36.437 2.086 0.724 0.527 0.889 0.667 CB 1.511 55 residues pruned to eliminate duplicates Z: 24 28.743 2.144 0.829 0.607 0.957 0.870 CA 1.443 24 residues pruned to eliminate duplicates Z: 34 25.547 2.026 0.664 0.554 0.909 0.606 CB 1.376 34 residues pruned to eliminate duplicates Z: 27 24.098 2.048 0.604 0.530 0.923 0.692 CA 1.513 27 residues pruned to eliminate duplicates Z: 33 30.007 2.104 0.713 0.585 0.938 0.688 CB 1.447 33 residues pruned to eliminate duplicates Z: 34 28.565 2.069 0.712 0.545 0.909 0.697 CB 1.477 34 residues pruned to eliminate duplicates Z: 33 28.262 2.101 0.696 0.582 0.875 0.656 CB 1.482 33 residues pruned to eliminate duplicates Z: 57 38.433 2.064 0.702 0.546 0.946 0.679 CB 1.476 57 residues pruned to eliminate duplicates Z: 9 5.690 1.958 0.401 0.510 0.750 0.500 CB 0.968 9 residues pruned to eliminate duplicates Z: 33 31.836 2.089 0.737 0.582 0.969 0.656 CB 1.480 33 residues pruned to eliminate duplicates Z: 9 5.065 2.005 0.531 0.501 0.625 0.500 CB 0.932 9 residues pruned to eliminate duplicates Z: 9 6.031 1.968 0.666 0.489 0.750 0.500 CB 0.876 9 residues pruned to eliminate duplicates 6 1.546 1.958 0.455 0.274 0.400 0.200 CB 0.784 ? Z: 41 22.483 1.948 0.640 0.462 0.900 0.525 CB 1.286 41 residues pruned to eliminate duplicates Z: 9 4.812 1.993 0.561 0.522 0.625 0.375 CB 0.856 9 residues pruned to eliminate duplicates Z: 23 24.193 2.070 0.927 0.425 0.909 0.636 CB 1.538 23 residues pruned to eliminate duplicates Z: 39 22.315 1.990 0.678 0.458 0.842 0.526 CB 1.344 39 residues pruned to eliminate duplicates Z: 53 38.251 2.111 0.767 0.522 0.904 0.712 CB 1.539 53 residues pruned to eliminate duplicates Z: 16 22.447 2.125 0.961 0.534 0.867 0.800 CB 1.553 16 residues pruned to eliminate duplicates Z: 32 23.784 2.001 0.785 0.467 0.871 0.645 CB 1.420 32 residues pruned to eliminate duplicates Z: 33 24.704 1.958 0.716 0.451 0.969 0.562 CB 1.410 33 residues pruned to eliminate duplicates Z: 17 23.133 2.045 0.938 0.528 0.938 0.688 CB 1.514 17 residues pruned to eliminate duplicates Z: 32 25.901 2.014 0.708 0.480 0.935 0.710 CB 1.475 32 residues pruned to eliminate duplicates Z: 24 25.830 2.079 0.958 0.502 0.913 0.696 CB 1.447 24 residues pruned to eliminate duplicates Z: 26 25.749 2.057 0.805 0.464 1.000 0.640 CB 1.438 26 residues pruned to eliminate duplicates Z: 24 22.408 2.066 0.738 0.411 0.913 0.522 CB 1.564 24 residues pruned to eliminate duplicates Z: 31 28.554 2.024 0.802 0.477 1.000 0.500 CB 1.462 31 residues pruned to eliminate duplicates Z: 32 31.092 2.003 0.893 0.510 1.000 0.677 CB 1.459 32 residues pruned to eliminate duplicates Z: 23 24.236 2.128 0.783 0.455 0.909 0.682 CB 1.568 23 residues pruned to eliminate duplicates Z: 22 26.746 2.127 0.873 0.483 0.905 0.571 CB 1.648 22 residues pruned to eliminate duplicates Z: 21 12.961 1.776 0.678 0.437 0.850 0.500 CB 1.221 21 residues pruned to eliminate duplicates Z: 37 22.464 1.866 0.720 0.441 0.944 0.556 CB 1.313 37 residues pruned to eliminate duplicates Z: 31 23.371 1.972 0.638 0.491 0.933 0.533 CB 1.427 31 residues pruned to eliminate duplicates Z: 33 27.459 1.943 0.777 0.474 1.000 0.625 CB 1.444 33 residues pruned to eliminate duplicates Z: 32 27.005 1.988 0.770 0.464 1.000 0.548 CB 1.430 32 residues pruned to eliminate duplicates Z: 32 25.903 1.960 0.777 0.533 0.968 0.645 CB 1.336 32 residues pruned to eliminate duplicates Z: 24 27.657 2.091 0.881 0.483 0.957 0.652 CB 1.559 24 residues pruned to eliminate duplicates Z: 31 20.853 1.972 0.654 0.448 0.867 0.600 CB 1.420 31 residues pruned to eliminate duplicates Z: 9 8.155 1.726 0.945 0.491 0.875 0.500 CB 0.991 9 residues pruned to eliminate duplicates Z: 7 7.683 1.767 0.502 0.437 1.000 0.500 CA 1.262 7 residues pruned to eliminate duplicates Z: 9 7.973 1.713 0.766 0.427 1.000 0.750 CB 1.005 9 residues pruned to eliminate duplicates Z: 13 8.447 1.594 0.591 0.472 0.833 0.417 N 1.187 13 residues pruned to eliminate duplicates Z: 31 26.168 1.954 0.868 0.474 0.900 0.600 CB 1.493 31 residues pruned to eliminate duplicates Z: 9 7.182 1.603 0.721 0.575 0.875 0.625 CB 0.979 9 residues pruned to eliminate duplicates Z: 15 11.128 1.851 0.797 0.538 0.857 0.500 CB 1.004 15 residues pruned to eliminate duplicates Z: 6 5.624 1.602 0.973 0.357 0.800 0.600 CB 1.161 6 residues pruned to eliminate duplicates Z: 9 12.948 2.090 0.813 0.514 1.000 0.625 CB 1.192 9 residues pruned to eliminate duplicates Z: 54 34.359 2.095 0.695 0.530 0.962 0.623 CB 1.341 54 residues pruned to eliminate duplicates Z: 40 26.098 2.055 0.602 0.485 0.923 0.513 CB 1.397 40 residues pruned to eliminate duplicates Z: 29 25.026 2.018 0.719 0.517 0.964 0.500 CB 1.390 29 residues pruned to eliminate duplicates Z: 42 22.528 2.032 0.584 0.412 0.878 0.488 CB 1.365 42 residues pruned to eliminate duplicates Z: 57 29.971 2.038 0.620 0.507 0.893 0.589 CB 1.349 57 residues pruned to eliminate duplicates Z: 29 21.653 2.108 0.647 0.463 0.893 0.536 CB 1.371 29 residues pruned to eliminate duplicates Z: 18 18.332 2.161 0.620 0.429 0.882 0.588 CB 1.548 18 residues pruned to eliminate duplicates Z: 27 19.707 2.071 0.661 0.449 0.808 0.654 CB 1.466 27 residues pruned to eliminate duplicates Z: 31 24.254 2.136 0.756 0.440 0.933 0.533 CB 1.346 31 residues pruned to eliminate duplicates Z: 28 21.227 2.043 0.727 0.437 0.889 0.593 CB 1.390 28 residues pruned to eliminate duplicates Z: 22 23.064 2.157 0.724 0.525 0.905 0.667 CB 1.459 22 residues pruned to eliminate duplicates Z: 58 33.057 2.042 0.752 0.520 0.895 0.632 CB 1.342 58 residues pruned to eliminate duplicates Z: 40 25.731 2.084 0.687 0.473 0.897 0.564 CB 1.342 40 residues pruned to eliminate duplicates Z: 29 22.441 2.066 0.702 0.461 0.821 0.571 CB 1.528 29 residues pruned to eliminate duplicates Z: 28 25.919 2.118 0.744 0.482 0.889 0.593 CB 1.546 28 residues pruned to eliminate duplicates Z: 40 24.414 2.083 0.587 0.467 0.923 0.564 CB 1.325 40 residues pruned to eliminate duplicates Z: 27 24.199 2.086 0.890 0.490 0.808 0.654 CB 1.506 27 residues pruned to eliminate duplicates Z: 23 20.701 2.146 0.674 0.470 0.864 0.636 CB 1.466 23 residues pruned to eliminate duplicates Z: 30 22.704 2.074 0.665 0.408 0.862 0.552 CB 1.560 30 residues pruned to eliminate duplicates Z: 40 23.707 1.949 0.714 0.490 0.846 0.513 CB 1.357 40 residues pruned to eliminate duplicates Z: 31 25.207 2.095 0.720 0.513 0.900 0.600 CB 1.401 31 residues pruned to eliminate duplicates Z: 55 35.749 2.081 0.759 0.525 0.926 0.556 CB 1.401 55 residues pruned to eliminate duplicates Z: 56 33.092 2.064 0.769 0.533 0.891 0.600 CB 1.328 56 residues pruned to eliminate duplicates Z: 14 9.467 1.858 0.445 0.471 0.769 0.538 CA 1.309 14 residues pruned to eliminate duplicates Z: 29 21.242 1.933 0.673 0.594 0.893 0.643 CB 1.271 29 residues pruned to eliminate duplicates Z: 44 28.002 2.085 0.701 0.521 0.860 0.605 CB 1.371 44 residues pruned to eliminate duplicates Z: 45 27.838 2.015 0.732 0.544 0.841 0.614 CB 1.370 45 residues pruned to eliminate duplicates Z: 41 28.010 2.083 0.673 0.471 0.925 0.575 CB 1.415 41 residues pruned to eliminate duplicates Z: 45 27.710 1.999 0.677 0.500 0.909 0.614 CB 1.371 45 residues pruned to eliminate duplicates Z: 31 24.493 1.993 0.820 0.553 0.900 0.733 CB 1.300 31 residues pruned to eliminate duplicates Z: 57 28.406 2.002 0.664 0.518 0.893 0.607 CB 1.254 57 residues pruned to eliminate duplicates Z: 54 35.014 2.054 0.816 0.569 0.943 0.679 CB 1.279 54 residues pruned to eliminate duplicates Z: 45 34.336 2.058 0.935 0.563 0.932 0.659 CB 1.312 45 residues pruned to eliminate duplicates Z: 27 25.121 1.973 0.899 0.622 0.962 0.769 CB 1.219 27 residues pruned to eliminate duplicates Z: 44 36.730 2.099 0.898 0.569 0.930 0.698 CB 1.415 44 residues pruned to eliminate duplicates Z: 47 35.961 2.042 0.855 0.520 0.935 0.587 CB 1.468 47 residues pruned to eliminate duplicates Z: 28 25.018 1.967 0.839 0.599 0.926 0.630 CB 1.309 28 residues pruned to eliminate duplicates Z: 55 38.730 2.107 0.830 0.564 0.944 0.593 CB 1.361 55 residues pruned to eliminate duplicates Z: 56 34.240 2.054 0.852 0.532 0.927 0.618 CB 1.268 56 residues pruned to eliminate duplicates Z: 30 28.028 2.016 0.893 0.592 0.931 0.552 CB 1.341 30 residues pruned to eliminate duplicates Z: 45 34.899 2.041 0.823 0.549 0.955 0.614 CB 1.413 45 residues pruned to eliminate duplicates Z: 36 28.047 1.980 0.801 0.534 0.914 0.657 CB 1.407 36 residues pruned to eliminate duplicates Z: 54 39.715 2.102 0.804 0.578 0.962 0.679 CB 1.386 64 residues pruned to eliminate duplicates Z: 6 5.983 1.548 1.067 0.438 1.000 0.800 CA 0.892 6 residues pruned to eliminate duplicates Z: 29 22.417 1.969 0.701 0.575 0.929 0.500 CB 1.267 29 residues pruned to eliminate duplicates Z: 58 32.560 1.999 0.768 0.530 0.930 0.474 CB 1.274 58 residues pruned to eliminate duplicates Z: 84 37.981 2.011 0.645 0.501 0.892 0.566 CB 1.412 84 residues pruned to eliminate duplicates Z: 23 19.593 1.959 0.810 0.488 0.909 0.591 CB 1.311 23 residues pruned to eliminate duplicates Z: 25 20.825 1.984 0.458 0.525 0.917 0.667 CA 1.564 25 residues pruned to eliminate duplicates Z: 13 10.054 1.764 0.792 0.386 0.833 0.417 N 1.243 13 residues pruned to eliminate duplicates Z: 23 25.373 2.078 0.598 0.589 0.909 0.818 CA 1.646 23 residues pruned to eliminate duplicates Z: 26 21.904 2.021 0.463 0.541 0.920 0.760 CB 1.547 26 residues pruned to eliminate duplicates Z: 66 39.213 2.056 0.732 0.564 0.908 0.615 CB 1.413 66 residues pruned to eliminate duplicates Z: 24 24.188 2.040 0.559 0.597 0.957 0.783 CB 1.511 24 residues pruned to eliminate duplicates Z: 24 22.227 2.021 0.585 0.555 0.913 0.783 CB 1.501 24 residues pruned to eliminate duplicates Z: 25 21.798 2.004 0.572 0.542 0.875 0.708 CB 1.549 25 residues pruned to eliminate duplicates Z: 18 16.018 1.978 0.425 0.555 0.882 0.706 CA 1.480 18 residues pruned to eliminate duplicates Z: 68 36.721 1.995 0.715 0.541 0.896 0.597 CB 1.407 68 residues pruned to eliminate duplicates Z: 26 23.630 1.977 0.629 0.534 0.920 0.720 CB 1.542 26 residues pruned to eliminate duplicates Z: 26 14.830 1.854 0.372 0.529 0.880 0.600 CB 1.288 26 residues pruned to eliminate duplicates Z: 24 22.417 2.039 0.536 0.593 0.913 0.826 CB 1.496 24 residues pruned to eliminate duplicates Z: 24 23.111 2.060 0.455 0.582 0.957 0.826 CB 1.553 24 residues pruned to eliminate duplicates Z: 74 38.240 1.974 0.714 0.503 0.945 0.575 CB 1.395 74 residues pruned to eliminate duplicates Z: 23 27.321 2.100 0.662 0.593 0.955 0.727 CB 1.600 23 residues pruned to eliminate duplicates Z: 24 23.984 2.035 0.543 0.567 0.957 0.609 CB 1.561 24 residues pruned to eliminate duplicates Z: 25 24.280 1.999 0.641 0.567 0.958 0.750 CB 1.477 25 residues pruned to eliminate duplicates Z: 24 21.789 2.054 0.510 0.549 0.913 0.826 CB 1.530 24 residues pruned to eliminate duplicates Z: 27 22.766 1.957 0.578 0.534 0.962 0.731 CB 1.455 27 residues pruned to eliminate duplicates Z: 53 32.569 1.943 0.748 0.537 0.942 0.654 CB 1.361 53 residues pruned to eliminate duplicates Z: 26 22.874 1.961 0.570 0.566 0.920 0.760 CB 1.516 26 residues pruned to eliminate duplicates Z: 26 24.427 1.984 0.559 0.559 0.960 0.840 CB 1.554 26 residues pruned to eliminate duplicates Z: 27 20.571 1.922 0.471 0.501 0.962 0.692 CB 1.482 27 residues pruned to eliminate duplicates Z: 28 19.036 1.919 0.350 0.513 0.926 0.778 CB 1.507 28 residues pruned to eliminate duplicates Z: 27 22.902 1.959 0.622 0.534 0.923 0.846 CB 1.482 27 residues pruned to eliminate duplicates Z: 21 19.494 2.021 0.775 0.543 0.900 0.650 CB 1.294 21 residues pruned to eliminate duplicates Z: 30 22.383 1.990 0.687 0.491 0.931 0.483 CB 1.342 30 residues pruned to eliminate duplicates Z: 30 24.139 1.948 0.715 0.540 0.931 0.655 CB 1.386 30 residues pruned to eliminate duplicates Z: 30 25.260 1.947 0.718 0.507 0.966 0.621 CB 1.442 30 residues pruned to eliminate duplicates Z: 38 22.952 1.886 0.742 0.474 0.919 0.541 CB 1.282 38 residues pruned to eliminate duplicates Z: 21 20.669 2.017 0.761 0.576 0.900 0.750 CB 1.343 21 residues pruned to eliminate duplicates Z: 21 21.014 1.983 0.860 0.548 0.900 0.750 CB 1.351 21 residues pruned to eliminate duplicates Z: 14 14.929 2.019 0.660 0.588 0.923 0.769 CB 1.231 14 residues pruned to eliminate duplicates Z: 31 25.798 1.975 0.665 0.529 0.967 0.633 CB 1.440 31 residues pruned to eliminate duplicates Z: 19 29.380 2.096 1.034 0.654 0.944 0.722 CB 1.491 19 residues pruned to eliminate duplicates Z: 30 23.771 1.986 0.674 0.504 0.931 0.517 CB 1.420 30 residues pruned to eliminate duplicates Z: 23 21.206 1.938 0.835 0.559 0.909 0.545 CB 1.320 23 residues pruned to eliminate duplicates Z: 30 24.919 1.954 0.666 0.532 1.000 0.586 CB 1.377 30 residues pruned to eliminate duplicates Z: 24 18.081 1.854 0.712 0.483 0.957 0.609 CB 1.263 24 residues pruned to eliminate duplicates Z: 22 20.007 1.931 0.768 0.579 0.905 0.619 CB 1.311 22 residues pruned to eliminate duplicates Z: 22 18.657 1.914 0.719 0.564 0.857 0.619 CB 1.357 22 residues pruned to eliminate duplicates Z: 20 19.476 1.951 0.786 0.571 0.895 0.789 CB 1.339 20 residues pruned to eliminate duplicates Z: 23 15.544 1.868 0.700 0.522 0.864 0.591 CB 1.182 23 residues pruned to eliminate duplicates Z: 23 21.736 1.982 0.602 0.472 1.000 0.591 CB 1.501 23 residues pruned to eliminate duplicates Z: 16 19.238 1.952 0.756 0.509 1.000 0.467 CB 1.436 16 residues pruned to eliminate duplicates Z: 30 24.520 1.984 0.558 0.549 0.966 0.621 CB 1.455 30 residues pruned to eliminate duplicates Z: 33 25.324 1.917 0.685 0.547 1.000 0.594 CB 1.324 33 residues pruned to eliminate duplicates Z: 31 21.665 1.879 0.669 0.540 0.867 0.700 CB 1.400 31 residues pruned to eliminate duplicates Z: 30 17.965 1.905 0.686 0.445 0.897 0.517 CB 1.225 30 residues pruned to eliminate duplicates Z: 10 14.062 1.870 0.630 0.616 1.000 0.667 CB 1.377 9 residues pruned to eliminate duplicates Z: 6 7.165 1.585 0.677 0.448 1.000 0.800 CA 1.272 6 residues pruned to eliminate duplicates Z: 19 17.980 1.949 0.692 0.477 0.944 0.667 CB 1.393 19 residues pruned to eliminate duplicates Z: 33 21.381 1.938 0.595 0.448 0.906 0.625 CB 1.424 33 residues pruned to eliminate duplicates Z: 39 21.898 1.874 0.597 0.497 0.921 0.605 CB 1.293 39 residues pruned to eliminate duplicates 251 residues left after pruning, divided into chains as follows: A: 134 B: 117 CC for partial structure against native data = 43.80 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.397, Connect. = 0.698 for dens.mod. cycle 1 = 0.300, Contrast = 0.447, Connect. = 0.721 for dens.mod. cycle 2 = 0.300, Contrast = 0.541, Connect. = 0.754 for dens.mod. cycle 3 = 0.300, Contrast = 0.547, Connect. = 0.756 for dens.mod. cycle 4 = 0.300, Contrast = 0.558, Connect. = 0.758 for dens.mod. cycle 5 = 0.300, Contrast = 0.562, Connect. = 0.759 for dens.mod. cycle 6 = 0.300, Contrast = 0.568, Connect. = 0.761 for dens.mod. cycle 7 = 0.300, Contrast = 0.570, Connect. = 0.762 for dens.mod. cycle 8 = 0.300, Contrast = 0.573, Connect. = 0.763 for dens.mod. cycle 9 = 0.300, Contrast = 0.574, Connect. = 0.763 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.37 - 3.46 - 3.01 - 2.73 - 2.54 - 2.38 - 2.26 - 2.16 - 2.08 - 2.01 0.734 0.755 0.701 0.681 0.610 0.627 0.619 0.585 0.555 0.504 0.888 0.906 0.861 0.842 0.760 0.765 0.745 0.716 0.678 0.613 N 1926 1934 1959 1943 1854 2044 1936 1924 1883 1825 Estimated mean FOM = 0.638 Pseudo-free CC = 65.87 % Best trace (cycle 1 with CC 44.67%) was saved as ./2hq7-2.0-parrot-mrncs/2hq7-2.0-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 1.7 - FFTs and peak-searches 4.9 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 476.7 - Tripeptide search 4061.8 - Chain tracing 0.0 - NCS analysis 6.8 - B-value refinement for trace 0.0 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 21:26:08 Total time: 4552.54 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 76.22 Used memory is bytes: 24563432