null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:44:16 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-noncs/2hq7-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2hq7-2.0-parrot-noncs/2hq7-2.0-parrot-noncs.ins Phases from ./2hq7-2.0-parrot-noncs/2hq7-2.0-parrot-noncs.phi Native data from ./2hq7-2.0-parrot-noncs/2hq7-2.0-parrot-noncs.hkl Listing output to ./2hq7-2.0-parrot-noncs/2hq7-2.0-parrot-noncs.lst Phases output to ./2hq7-2.0-parrot-noncs/2hq7-2.0-parrot-noncs.phs Poly-Ala trace output to ./2hq7-2.0-parrot-noncs/2hq7-2.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 1 2 1 Allowed origin shift code: 3 19228 Reflections read from file ./2hq7-2.0-parrot-noncs/2hq7-2.0-parrot-noncs.phi 19228 Reflections read from file ./2hq7-2.0-parrot-noncs/2hq7-2.0-parrot-noncs.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 = 0.282, Contrast = 0.128, Connect. = 0.553 for dens.mod. cycle 1 = 0.298, Contrast = 0.282, Connect. = 0.572 for dens.mod. cycle 2 = 0.300, Contrast = 0.444, Connect. = 0.675 for dens.mod. cycle 3 = 0.300, Contrast = 0.510, Connect. = 0.710 for dens.mod. cycle 4 = 0.300, Contrast = 0.543, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.559, Connect. = 0.736 for dens.mod. cycle 6 = 0.300, Contrast = 0.569, Connect. = 0.742 for dens.mod. cycle 7 = 0.300, Contrast = 0.575, Connect. = 0.746 for dens.mod. cycle 8 = 0.300, Contrast = 0.579, Connect. = 0.750 for dens.mod. cycle 9 = 0.300, Contrast = 0.581, Connect. = 0.753 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1161 peaks > 0.5 sigma used to seed fragment search Space for about 311 unique residues taking solvent into account 285 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 16.120 1.868 0.702 0.886 0.889 0.444 CB 1.371 B: 17 20.222 2.017 0.976 0.497 0.938 0.625 CB 1.357 C: 9 13.356 1.994 0.247 0.866 1.000 0.500 CB 1.391 9 residues pruned to eliminate duplicates D: 9 9.021 1.717 0.667 0.427 0.875 0.375 CB 1.374 E: 38 20.327 1.842 0.669 0.459 0.973 0.649 CB 1.165 17 residues pruned to eliminate duplicates F: 11 19.951 1.873 0.797 0.881 1.000 0.900 CA 1.358 G: 6 6.217 1.690 0.582 0.461 0.800 0.600 CB 1.353 H: 17 20.749 2.044 0.897 0.505 0.938 0.688 CB 1.420 17 residues pruned to eliminate duplicates I: 29 20.385 1.886 0.899 0.556 0.929 0.536 CB 1.097 J: 32 20.078 1.831 0.824 0.437 0.968 0.677 CB 1.191 39 residues pruned to eliminate duplicates K: 24 27.044 1.981 0.950 0.581 0.957 0.696 CA 1.412 13 residues pruned to eliminate duplicates L: 27 18.045 1.922 0.631 0.529 0.962 0.577 CB 1.141 M: 10 18.452 1.948 0.779 0.870 1.000 0.889 CA 1.295 10 residues pruned to eliminate duplicates N: 39 17.813 1.752 0.689 0.486 0.895 0.500 CB 1.107 O: 15 15.814 1.930 0.675 0.566 0.929 0.786 CA 1.320 P: 22 14.365 1.879 0.660 0.482 0.905 0.476 CB 1.131 22 residues pruned to eliminate duplicates Q: 25 18.520 1.917 0.684 0.483 0.958 0.667 CB 1.242 23 residues pruned to eliminate duplicates R: 28 19.421 1.922 0.709 0.459 0.889 0.556 CB 1.335 31 residues pruned to eliminate duplicates S: 27 20.566 1.842 1.003 0.593 0.885 0.615 CB 1.131 25 residues pruned to eliminate duplicates T: 9 8.681 1.834 0.683 0.345 0.750 0.375 O 1.569 9 residues pruned to eliminate duplicates U: 21 28.654 2.051 1.123 0.598 0.950 0.750 CA 1.411 21 residues pruned to eliminate duplicates V: 6 5.803 1.676 0.636 0.663 0.800 0.800 N 1.017 W: 21 12.419 1.714 0.594 0.448 0.950 0.500 CB 1.128 21 residues pruned to eliminate duplicates X: 10 17.787 1.910 0.774 0.897 1.000 0.667 CA 1.252 10 residues pruned to eliminate duplicates Y: 12 16.680 1.704 0.936 0.836 0.909 0.636 CA 1.256 12 residues pruned to eliminate duplicates Z: 27 19.446 1.867 0.564 0.522 0.962 0.538 CB 1.329 27 residues pruned to eliminate duplicates Z: 10 18.700 1.942 0.628 0.877 1.000 0.778 CB 1.432 Z: 15 13.775 1.809 1.068 0.378 0.857 0.643 CB 1.307 8 residues pruned to eliminate duplicates Z: 7 6.798 1.791 0.337 0.465 1.000 0.667 CA 1.201 7 residues pruned to eliminate duplicates Z: 11 16.412 1.838 0.755 0.855 1.000 0.800 CA 1.187 11 residues pruned to eliminate duplicates Z: 10 13.974 1.751 0.480 0.895 1.000 0.667 CB 1.288 Z: 20 23.881 1.969 0.913 0.481 0.947 0.632 CB 1.564 19 residues pruned to eliminate duplicates Z: 21 26.575 2.101 0.832 0.600 0.950 0.700 CB 1.478 21 residues pruned to eliminate duplicates Z: 10 14.942 1.915 0.410 0.896 1.000 0.889 CA 1.321 10 residues pruned to eliminate duplicates Z: 10 16.425 1.911 0.593 0.885 1.000 0.556 CA 1.298 10 residues pruned to eliminate duplicates Z: 9 8.526 1.619 0.337 0.605 1.000 0.875 CB 1.261 9 residues pruned to eliminate duplicates Z: 29 22.889 1.949 0.697 0.590 0.929 0.786 CB 1.292 22 residues pruned to eliminate duplicates Z: 8 6.830 1.660 0.795 0.585 0.857 0.714 CB 0.931 Z: 31 22.924 1.903 0.712 0.554 1.000 0.633 CB 1.219 30 residues pruned to eliminate duplicates Z: 6 7.582 1.741 0.711 0.744 1.000 1.000 CB 0.915 9 residues pruned to eliminate duplicates Z: 45 26.053 1.889 0.608 0.544 0.955 0.705 CB 1.298 46 residues pruned to eliminate duplicates Z: 8 11.411 1.814 0.617 0.637 1.000 0.857 CB 1.294 8 residues pruned to eliminate duplicates Z: 11 10.484 1.788 0.699 0.553 0.900 0.800 CA 1.152 12 residues pruned to eliminate duplicates Z: 10 8.513 1.807 0.107 0.861 1.000 0.667 CA 1.041 10 residues pruned to eliminate duplicates Z: 10 18.493 1.945 0.608 0.908 1.000 1.000 CA 1.400 10 residues pruned to eliminate duplicates Z: 11 12.118 1.726 0.554 0.843 0.900 0.900 CB 1.182 10 residues pruned to eliminate duplicates Z: 20 18.288 1.736 0.572 0.674 1.000 0.684 CB 1.310 11 residues pruned to eliminate duplicates Z: 43 29.697 1.946 0.740 0.570 0.976 0.667 CB 1.295 44 residues pruned to eliminate duplicates Z: 9 12.757 1.704 0.871 0.907 1.000 1.000 CB 1.006 9 residues pruned to eliminate duplicates Z: 30 18.641 1.895 0.690 0.451 0.966 0.621 CB 1.177 30 residues pruned to eliminate duplicates Z: 25 15.940 1.872 0.607 0.499 0.958 0.667 CB 1.129 25 residues pruned to eliminate duplicates Z: 11 19.412 1.814 1.055 0.902 0.900 0.900 CA 1.305 11 residues pruned to eliminate duplicates Z: 35 22.036 1.900 0.578 0.592 0.941 0.735 CB 1.226 33 residues pruned to eliminate duplicates Z: 30 22.140 1.925 0.884 0.505 0.897 0.586 CB 1.258 30 residues pruned to eliminate duplicates Z: 10 18.740 1.947 0.564 0.896 1.000 1.000 CB 1.470 10 residues pruned to eliminate duplicates Z: 24 14.012 1.857 0.661 0.440 0.870 0.565 CB 1.158 24 residues pruned to eliminate duplicates Z: 7 6.737 1.731 0.402 0.544 0.833 0.833 CB 1.303 7 residues pruned to eliminate duplicates Z: 13 7.849 1.773 0.187 0.604 0.917 0.500 CB 1.063 13 residues pruned to eliminate duplicates Z: 11 15.100 1.834 0.373 0.894 1.000 0.900 CA 1.361 11 residues pruned to eliminate duplicates Z: 15 13.647 1.831 0.702 0.507 0.857 0.786 CB 1.356 15 residues pruned to eliminate duplicates Z: 25 14.951 1.847 0.736 0.469 0.917 0.500 CB 1.071 25 residues pruned to eliminate duplicates Z: 9 3.967 1.441 0.510 0.436 0.625 0.500 O 1.102 Z: 24 10.107 1.589 0.375 0.456 0.913 0.609 CB 1.106 24 residues pruned to eliminate duplicates Z: 29 25.476 1.913 0.770 0.615 1.000 0.821 CB 1.274 28 residues pruned to eliminate duplicates Z: 10 15.630 1.725 0.626 0.919 1.000 0.556 CB 1.310 10 residues pruned to eliminate duplicates Z: 10 16.993 1.947 0.501 0.882 1.000 0.889 CA 1.403 10 residues pruned to eliminate duplicates Z: 6 6.231 1.827 0.381 0.621 0.800 0.600 CB 1.231 Z: 27 12.814 1.791 0.551 0.472 0.885 0.577 CB 1.053 27 residues pruned to eliminate duplicates Z: 31 30.018 1.962 0.939 0.620 0.967 0.633 CB 1.331 31 residues pruned to eliminate duplicates Z: 9 5.024 1.672 0.627 0.865 1.000 0.750 CB 0.478 9 residues pruned to eliminate duplicates Z: 23 23.839 1.916 1.018 0.618 0.955 0.636 CB 1.232 23 residues pruned to eliminate duplicates Z: 27 22.155 1.923 0.696 0.573 0.962 0.769 CB 1.292 27 residues pruned to eliminate duplicates Z: 28 18.313 1.833 0.738 0.511 0.963 0.593 CB 1.136 37 residues pruned to eliminate duplicates Z: 7 6.393 1.663 0.396 0.582 1.000 0.500 CB 1.040 7 residues pruned to eliminate duplicates Z: 10 8.039 1.693 0.423 0.499 1.000 0.556 CB 1.113 10 residues pruned to eliminate duplicates Z: 10 7.286 1.790 1.009 0.433 0.889 0.333 CB 0.814 9 residues pruned to eliminate duplicates Z: 6 5.643 1.504 0.429 0.764 0.800 0.400 CB 1.161 6 residues pruned to eliminate duplicates Z: 17 8.563 1.611 0.588 0.460 0.875 0.562 CB 0.997 17 residues pruned to eliminate duplicates Z: 44 30.732 1.950 0.713 0.572 0.930 0.744 CA 1.407 44 residues pruned to eliminate duplicates Z: 27 20.418 1.941 0.732 0.536 0.923 0.692 CB 1.246 27 residues pruned to eliminate duplicates Z: 8 4.815 1.661 0.388 0.604 0.857 0.571 CB 0.834 8 residues pruned to eliminate duplicates Z: 9 7.006 1.651 0.508 0.885 0.875 0.750 CB 0.821 9 residues pruned to eliminate duplicates Z: 12 10.635 1.957 0.659 0.611 0.909 0.727 CB 0.977 12 residues pruned to eliminate duplicates Z: 15 17.501 1.988 0.800 0.534 0.929 0.714 CB 1.362 15 residues pruned to eliminate duplicates Z: 13 15.427 1.917 0.889 0.714 0.917 0.750 CB 1.105 13 residues pruned to eliminate duplicates Z: 8 7.902 1.959 0.561 0.369 0.857 0.714 CA 1.312 8 residues pruned to eliminate duplicates Z: 12 10.340 1.631 0.375 0.781 0.909 0.727 CA 1.194 12 residues pruned to eliminate duplicates Z: 9 13.309 2.020 0.216 0.862 1.000 0.875 CA 1.405 9 residues pruned to eliminate duplicates Z: 26 22.556 1.852 0.824 0.536 0.960 0.680 CB 1.343 26 residues pruned to eliminate duplicates Z: 14 4.797 1.444 0.489 0.418 0.846 0.538 CB 0.797 14 residues pruned to eliminate duplicates Z: 10 13.415 1.758 0.369 0.917 1.000 1.000 CB 1.312 10 residues pruned to eliminate duplicates Z: 6 2.402 1.175 0.393 0.496 0.800 0.600 O 0.823 Z: 65 33.064 1.928 0.556 0.587 0.969 0.703 CB 1.309 65 residues pruned to eliminate duplicates Z: 18 12.287 1.803 0.694 0.487 0.941 0.353 CB 1.051 18 residues pruned to eliminate duplicates Z: 15 12.180 1.793 0.668 0.497 0.786 0.714 CA 1.389 8 residues pruned to eliminate duplicates Z: 10 16.217 1.925 0.434 0.894 1.000 0.889 CB 1.404 10 residues pruned to eliminate duplicates Z: 25 15.243 1.863 0.753 0.457 0.958 0.542 CB 1.038 25 residues pruned to eliminate duplicates Z: 10 14.620 1.559 1.121 0.898 1.000 0.667 CB 1.054 10 residues pruned to eliminate duplicates Z: 10 19.714 1.954 0.650 0.906 1.000 1.000 CA 1.449 10 residues pruned to eliminate duplicates Z: 10 11.109 1.739 0.387 0.884 1.000 0.778 CB 1.110 10 residues pruned to eliminate duplicates Z: 7 4.018 1.594 0.477 0.402 0.833 0.833 CB 0.926 Z: 10 15.146 1.843 1.055 0.632 0.889 0.667 CA 1.325 10 residues pruned to eliminate duplicates Z: 31 16.765 1.854 0.879 0.469 0.833 0.600 CB 1.088 31 residues pruned to eliminate duplicates Z: 20 9.934 1.550 0.614 0.491 0.895 0.632 CB 1.028 20 residues pruned to eliminate duplicates Z: 7 3.473 1.647 0.815 0.352 0.667 0.333 N 0.836 Z: 12 5.152 1.641 0.539 0.380 0.727 0.545 CB 0.961 12 residues pruned to eliminate duplicates Z: 18 14.189 1.795 0.461 0.560 0.941 0.706 CA 1.316 21 residues pruned to eliminate duplicates Z: 6 13.971 1.824 0.718 0.795 1.000 1.000 CA 1.539 8 residues pruned to eliminate duplicates Z: 10 6.189 1.646 0.659 0.502 0.667 0.556 N 1.132 Z: 10 15.337 1.855 0.773 0.882 1.000 0.667 CA 1.125 10 residues pruned to eliminate duplicates Z: 6 6.449 1.567 0.615 0.721 1.000 0.800 CA 0.934 6 residues pruned to eliminate duplicates Z: 6 2.100 1.610 -0.195 0.483 0.800 0.600 N 0.922 Z: 18 12.277 1.888 0.527 0.534 0.824 0.647 CB 1.213 18 residues pruned to eliminate duplicates Z: 13 18.527 1.960 0.682 0.622 1.000 0.667 CB 1.445 13 residues pruned to eliminate duplicates Z: 6 5.927 1.602 0.678 0.497 0.800 0.800 CB 1.236 Z: 9 10.814 1.819 1.022 0.581 0.875 0.750 CB 1.100 Z: 15 17.111 1.982 0.661 0.539 1.000 0.714 CB 1.337 15 residues pruned to eliminate duplicates Z: 7 6.156 1.644 0.847 0.853 1.000 0.333 CB 0.612 7 residues pruned to eliminate duplicates Z: 21 15.182 1.881 0.780 0.505 0.800 0.700 CA 1.262 21 residues pruned to eliminate duplicates Z: 6 5.687 1.584 0.736 0.522 1.000 0.800 C 0.906 Z: 7 5.892 1.602 0.802 0.694 0.833 0.833 CB 0.837 Z: 6 5.643 1.466 0.529 0.691 1.000 0.600 CB 0.945 6 residues pruned to eliminate duplicates Z: 22 10.535 1.835 0.579 0.482 0.810 0.524 CB 0.998 22 residues pruned to eliminate duplicates Z: 13 5.326 1.496 0.431 0.564 0.917 0.750 CB 0.736 Z: 15 17.395 1.798 0.787 0.612 1.000 0.786 CA 1.301 14 residues pruned to eliminate duplicates Z: 20 14.018 1.825 0.249 0.613 1.000 0.579 CB 1.267 20 residues pruned to eliminate duplicates Z: 23 24.189 1.919 0.909 0.574 0.955 0.682 CA 1.373 23 residues pruned to eliminate duplicates Z: 9 17.224 1.943 0.609 0.897 1.000 0.500 CA 1.395 9 residues pruned to eliminate duplicates Z: 15 19.650 1.964 0.887 0.583 0.929 0.786 CB 1.408 15 residues pruned to eliminate duplicates Z: 9 2.409 1.541 -0.157 0.385 0.750 0.750 CB 0.988 Z: 7 5.563 1.764 0.728 0.801 0.667 0.500 CB 0.859 7 residues pruned to eliminate duplicates Z: 16 20.390 1.921 0.771 0.645 1.000 0.867 CA 1.351 16 residues pruned to eliminate duplicates Z: 19 12.533 1.899 0.374 0.533 0.944 0.722 CA 1.161 19 residues pruned to eliminate duplicates Z: 7 5.312 1.549 0.442 0.498 1.000 1.000 CB 0.973 7 residues pruned to eliminate duplicates Z: 10 12.882 1.908 0.538 0.869 0.889 0.778 CA 1.203 10 residues pruned to eliminate duplicates Z: 8 12.554 2.061 0.137 0.841 1.000 0.714 CB 1.510 8 residues pruned to eliminate duplicates Z: 10 4.425 1.497 0.463 0.344 0.778 0.444 CB 1.025 Z: 11 8.624 1.673 -0.022 0.884 1.000 0.800 CA 1.204 11 residues pruned to eliminate duplicates Z: 8 6.571 1.759 0.325 0.710 1.000 0.714 CB 0.881 9 residues pruned to eliminate duplicates Z: 9 15.636 2.029 0.946 0.643 0.875 0.750 CB 1.401 9 residues pruned to eliminate duplicates Z: 40 18.424 1.865 0.517 0.488 0.897 0.641 CB 1.176 40 residues pruned to eliminate duplicates Z: 10 19.153 1.907 0.724 0.908 1.000 0.889 CB 1.379 10 residues pruned to eliminate duplicates Z: 8 8.564 1.610 0.680 0.819 0.857 0.143 CA 1.058 8 residues pruned to eliminate duplicates Z: 10 10.061 1.643 0.618 0.923 1.000 0.778 CB 0.886 10 residues pruned to eliminate duplicates Z: 11 10.709 1.665 0.598 0.604 1.000 0.600 CB 1.153 11 residues pruned to eliminate duplicates Z: 21 14.764 1.801 0.746 0.495 0.900 0.650 CB 1.173 21 residues pruned to eliminate duplicates Z: 12 5.786 1.563 0.808 0.431 0.909 0.818 CA 0.730 11 residues pruned to eliminate duplicates Z: 45 31.369 1.933 0.737 0.581 0.955 0.773 CB 1.366 45 residues pruned to eliminate duplicates Z: 21 11.958 1.770 0.328 0.498 0.850 0.650 CB 1.340 21 residues pruned to eliminate duplicates Z: 9 5.096 1.651 0.096 0.383 0.875 0.375 CB 1.287 8 residues pruned to eliminate duplicates Z: 8 6.126 1.285 0.346 0.862 1.000 0.857 CB 0.983 Z: 8 13.439 1.974 0.820 0.629 1.000 0.714 CA 1.252 8 residues pruned to eliminate duplicates Z: 8 8.398 1.682 0.235 0.726 1.000 0.714 CB 1.246 8 residues pruned to eliminate duplicates Z: 20 23.877 2.031 0.891 0.554 0.947 0.842 CB 1.428 20 residues pruned to eliminate duplicates Z: 7 4.478 1.493 0.412 0.530 0.833 0.667 CA 1.011 7 residues pruned to eliminate duplicates Z: 6 5.863 1.369 0.663 0.766 1.000 0.400 CB 0.910 6 residues pruned to eliminate duplicates Z: 8 14.502 2.075 0.271 0.836 1.000 0.714 CB 1.556 8 residues pruned to eliminate duplicates Z: 10 14.449 1.895 0.524 0.917 1.000 1.000 CB 1.177 10 residues pruned to eliminate duplicates Z: 11 12.463 1.882 1.049 0.503 0.900 0.800 CB 1.131 11 residues pruned to eliminate duplicates Z: 6 4.146 1.426 0.467 0.575 0.800 0.600 N 1.031 Z: 9 5.268 1.766 0.502 0.490 0.750 0.375 CB 0.946 9 residues pruned to eliminate duplicates Z: 14 8.087 1.699 0.536 0.312 0.923 0.538 CB 1.147 14 residues pruned to eliminate duplicates Z: 14 8.539 1.789 0.425 0.431 0.846 0.385 CB 1.179 14 residues pruned to eliminate duplicates Z: 36 14.757 1.749 0.523 0.458 0.943 0.600 CB 1.036 36 residues pruned to eliminate duplicates Z: 10 16.167 1.888 0.760 0.875 1.000 0.556 CA 1.180 10 residues pruned to eliminate duplicates Z: 13 11.844 1.879 0.897 0.428 0.750 0.583 CB 1.379 13 residues pruned to eliminate duplicates Z: 10 11.519 1.760 0.678 0.588 1.000 0.444 CA 1.195 10 residues pruned to eliminate duplicates Z: 15 8.947 1.822 0.476 0.464 0.786 0.643 CB 1.174 15 residues pruned to eliminate duplicates Z: 9 11.806 1.777 0.286 0.897 1.000 0.875 CA 1.307 9 residues pruned to eliminate duplicates Z: 19 11.677 1.793 0.349 0.538 0.833 0.667 CA 1.315 19 residues pruned to eliminate duplicates Z: 8 5.584 1.305 0.747 0.906 1.000 0.857 CB 0.658 6 residues pruned to eliminate duplicates Z: 45 30.956 1.910 0.812 0.558 0.932 0.750 CB 1.368 45 residues pruned to eliminate duplicates Z: 7 8.946 1.682 0.842 0.501 0.833 0.500 CA 1.412 7 residues pruned to eliminate duplicates Z: 7 4.231 1.363 0.434 0.339 1.000 0.333 CB 1.054 7 residues pruned to eliminate duplicates Z: 13 12.223 1.797 0.502 0.556 0.917 0.667 CB 1.350 13 residues pruned to eliminate duplicates Z: 13 3.694 1.623 0.270 0.477 0.750 0.417 CB 0.706 Z: 9 4.672 1.656 0.459 0.452 0.750 0.750 CB 0.957 9 residues pruned to eliminate duplicates Z: 8 5.915 1.352 0.502 0.800 1.000 0.714 CB 0.847 8 residues pruned to eliminate duplicates Z: 7 3.451 1.410 0.404 0.336 0.833 0.500 CB 1.022 Z: 6 2.943 1.437 0.282 0.342 0.800 0.400 CA 1.062 5 residues pruned to eliminate duplicates Z: 12 7.711 1.836 0.238 0.579 0.727 0.455 CB 1.303 12 residues pruned to eliminate duplicates Z: 13 9.508 1.841 0.600 0.461 0.917 0.667 CB 1.058 13 residues pruned to eliminate duplicates Z: 8 6.467 1.659 0.802 0.403 0.857 0.286 CB 1.056 8 residues pruned to eliminate duplicates Z: 16 17.712 1.999 0.694 0.551 1.000 0.733 CB 1.285 16 residues pruned to eliminate duplicates Z: 30 22.421 1.871 0.770 0.509 1.000 0.759 CB 1.246 30 residues pruned to eliminate duplicates Z: 9 2.614 1.449 0.132 0.345 0.750 0.500 CB 0.889 9 residues pruned to eliminate duplicates 248 residues left after pruning, divided into chains as follows: A: 39 B: 22 C: 28 D: 67 E: 25 F: 67 CC for partial structure against native data = 43.69 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.391, Connect. = 0.695 for dens.mod. cycle 1 = 0.300, Contrast = 0.445, Connect. = 0.721 for dens.mod. cycle 2 = 0.300, Contrast = 0.529, Connect. = 0.751 for dens.mod. cycle 3 = 0.300, Contrast = 0.538, Connect. = 0.753 for dens.mod. cycle 4 = 0.300, Contrast = 0.547, Connect. = 0.756 for dens.mod. cycle 5 = 0.300, Contrast = 0.552, Connect. = 0.758 for dens.mod. cycle 6 = 0.300, Contrast = 0.557, Connect. = 0.759 for dens.mod. cycle 7 = 0.300, Contrast = 0.560, Connect. = 0.760 for dens.mod. cycle 8 = 0.300, Contrast = 0.563, Connect. = 0.761 for dens.mod. cycle 9 = 0.300, Contrast = 0.564, Connect. = 0.762 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1165 peaks > 0.5 sigma used to seed fragment search Space for about 311 unique residues taking solvent into account 285 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 30 25.361 2.003 0.834 0.501 0.966 0.690 CB 1.327 B: 8 8.253 1.833 0.767 0.621 0.714 0.714 CB 1.202 C: 10 24.104 2.127 0.691 0.911 1.000 0.667 CA 1.583 D: 11 21.956 2.045 0.773 0.860 1.000 0.700 CA 1.408 10 residues pruned to eliminate duplicates E: 10 11.025 1.933 0.426 0.787 0.889 0.556 CB 1.166 10 residues pruned to eliminate duplicates F: 27 30.041 2.047 0.841 0.616 1.000 0.731 CB 1.400 G: 11 16.292 2.056 0.308 0.875 1.000 0.700 CA 1.394 11 residues pruned to eliminate duplicates H: 10 10.020 2.022 0.449 0.425 0.889 0.667 CB 1.385 I: 26 25.746 2.179 0.696 0.508 0.960 0.720 CB 1.439 J: 63 34.070 2.013 0.750 0.543 0.919 0.581 CB 1.281 53 residues pruned to eliminate duplicates K: 63 30.471 1.933 0.790 0.533 0.903 0.581 CB 1.198 64 residues pruned to eliminate duplicates L: 56 36.079 2.094 0.741 0.560 0.927 0.600 CB 1.357 56 residues pruned to eliminate duplicates M: 24 26.840 2.122 0.762 0.564 0.913 0.783 CA 1.540 13 residues pruned to eliminate duplicates N: 15 28.220 2.134 1.149 0.527 1.000 0.643 CB 1.602 15 residues pruned to eliminate duplicates O: 23 26.497 2.189 0.633 0.582 0.909 0.818 CA 1.606 23 residues pruned to eliminate duplicates P: 30 28.863 1.961 0.898 0.556 0.966 0.724 CB 1.413 30 residues pruned to eliminate duplicates Q: 54 28.843 1.986 0.595 0.551 0.887 0.509 CB 1.341 40 residues pruned to eliminate duplicates R: 6 7.535 1.766 0.292 0.810 1.000 0.600 N 1.127 7 residues pruned to eliminate duplicates S: 11 19.873 2.080 0.592 0.902 1.000 1.000 CA 1.353 11 residues pruned to eliminate duplicates T: 60 33.011 2.059 0.697 0.518 0.898 0.542 CB 1.345 60 residues pruned to eliminate duplicates U: 28 20.941 2.009 0.531 0.508 0.889 0.778 CB 1.463 V: 21 19.933 2.002 0.964 0.369 0.900 0.450 CB 1.449 21 residues pruned to eliminate duplicates W: 22 29.384 2.212 0.789 0.587 0.952 0.810 CA 1.565 21 residues pruned to eliminate duplicates X: 30 24.544 1.987 0.816 0.516 0.931 0.655 CB 1.334 30 residues pruned to eliminate duplicates Y: 12 7.733 1.878 0.232 0.391 0.818 0.636 CB 1.383 12 residues pruned to eliminate duplicates Z: 47 35.911 2.100 0.683 0.568 0.913 0.696 CB 1.537 38 residues pruned to eliminate duplicates Z: 21 17.604 2.020 0.729 0.450 0.800 0.700 CA 1.483 21 residues pruned to eliminate duplicates Z: 22 28.922 2.113 0.965 0.505 0.952 0.762 CB 1.588 22 residues pruned to eliminate duplicates Z: 69 41.109 2.023 0.636 0.605 0.926 0.691 CB 1.472 47 residues pruned to eliminate duplicates Z: 47 33.749 2.111 0.560 0.551 0.935 0.674 CA 1.539 47 residues pruned to eliminate duplicates Z: 9 15.581 2.159 0.244 0.893 1.000 0.625 CB 1.473 9 residues pruned to eliminate duplicates Z: 30 20.921 1.964 0.834 0.481 0.931 0.517 CB 1.181 Z: 23 32.529 2.197 0.895 0.635 0.955 0.864 CA 1.538 23 residues pruned to eliminate duplicates Z: 27 26.477 2.149 0.790 0.530 0.923 0.731 CB 1.420 27 residues pruned to eliminate duplicates Z: 34 17.904 1.957 0.317 0.521 0.879 0.697 CB 1.347 34 residues pruned to eliminate duplicates Z: 30 33.381 2.068 0.845 0.652 0.931 0.655 CB 1.515 30 residues pruned to eliminate duplicates Z: 61 34.522 2.009 0.740 0.587 0.933 0.650 CB 1.257 61 residues pruned to eliminate duplicates Z: 20 26.720 2.044 0.848 0.563 0.947 0.632 CB 1.611 20 residues pruned to eliminate duplicates Z: 23 16.449 1.939 0.611 0.502 0.864 0.682 CB 1.298 23 residues pruned to eliminate duplicates Z: 30 35.392 2.071 0.735 0.658 1.000 0.793 CA 1.579 30 residues pruned to eliminate duplicates Z: 12 14.797 1.815 0.589 0.766 1.000 0.727 CB 1.222 12 residues pruned to eliminate duplicates Z: 6 2.827 1.633 -0.255 0.670 0.800 0.600 CA 1.111 6 residues pruned to eliminate duplicates Z: 63 34.242 2.007 0.685 0.509 0.919 0.613 CB 1.387 63 residues pruned to eliminate duplicates Z: 11 18.076 2.069 0.569 0.880 0.900 0.700 CA 1.417 11 residues pruned to eliminate duplicates Z: 30 34.500 2.113 0.703 0.643 0.966 0.759 CA 1.614 30 residues pruned to eliminate duplicates Z: 10 17.048 1.918 0.597 0.862 1.000 0.889 CA 1.362 10 residues pruned to eliminate duplicates Z: 29 20.395 1.981 0.673 0.428 0.929 0.536 CB 1.350 29 residues pruned to eliminate duplicates Z: 9 19.176 2.108 0.577 0.884 1.000 0.875 CA 1.474 9 residues pruned to eliminate duplicates Z: 23 24.650 2.072 0.794 0.475 1.000 0.591 CB 1.451 23 residues pruned to eliminate duplicates Z: 47 29.335 2.021 0.682 0.527 0.913 0.609 CB 1.356 47 residues pruned to eliminate duplicates Z: 10 13.119 2.054 0.415 0.857 0.889 0.667 CA 1.247 10 residues pruned to eliminate duplicates Z: 22 21.377 2.013 0.855 0.466 0.905 0.571 CB 1.430 23 residues pruned to eliminate duplicates Z: 6 3.936 1.654 0.438 0.482 0.600 0.600 N 1.255 6 residues pruned to eliminate duplicates Z: 9 13.486 1.848 0.921 0.870 0.875 0.875 CB 1.120 9 residues pruned to eliminate duplicates Z: 38 24.150 1.993 0.442 0.515 0.946 0.649 CA 1.439 38 residues pruned to eliminate duplicates Z: 22 15.876 2.067 0.545 0.417 0.905 0.333 CB 1.307 22 residues pruned to eliminate duplicates Z: 10 12.536 1.725 0.556 0.865 1.000 0.556 CA 1.140 10 residues pruned to eliminate duplicates Z: 10 20.344 1.981 0.660 0.910 1.000 0.667 CA 1.463 10 residues pruned to eliminate duplicates Z: 6 7.615 1.854 0.319 0.577 1.000 0.600 N 1.293 Z: 27 25.402 2.014 0.664 0.535 0.962 0.808 CA 1.493 27 residues pruned to eliminate duplicates Z: 29 27.328 2.093 0.877 0.534 0.929 0.679 CB 1.369 29 residues pruned to eliminate duplicates Z: 31 29.803 2.042 0.647 0.638 0.967 0.700 CA 1.471 31 residues pruned to eliminate duplicates Z: 20 16.833 1.854 0.408 0.671 0.947 0.789 CB 1.334 21 residues pruned to eliminate duplicates Z: 67 41.590 2.062 0.529 0.603 0.985 0.606 CA 1.495 67 residues pruned to eliminate duplicates Z: 8 4.046 1.453 0.183 0.653 0.857 0.857 CB 0.900 Z: 11 15.542 1.811 0.452 0.890 1.000 0.900 CA 1.346 11 residues pruned to eliminate duplicates Z: 32 27.171 2.069 0.846 0.515 0.839 0.581 CB 1.500 55 residues pruned to eliminate duplicates Z: 12 10.279 1.699 -0.005 0.835 1.000 0.727 CA 1.374 12 residues pruned to eliminate duplicates Z: 46 36.504 2.054 0.731 0.565 0.933 0.667 CA 1.540 46 residues pruned to eliminate duplicates Z: 11 12.743 1.819 0.061 0.875 1.000 0.800 CA 1.519 11 residues pruned to eliminate duplicates Z: 12 15.419 1.757 0.428 0.858 1.000 0.636 CA 1.365 12 residues pruned to eliminate duplicates Z: 11 16.491 1.858 0.568 0.910 0.900 0.700 CB 1.410 11 residues pruned to eliminate duplicates Z: 10 17.846 2.011 0.481 0.914 1.000 0.667 CA 1.412 10 residues pruned to eliminate duplicates Z: 25 28.370 2.183 0.658 0.581 0.958 0.625 CB 1.544 25 residues pruned to eliminate duplicates Z: 23 27.957 2.167 0.702 0.580 0.955 0.727 CA 1.568 23 residues pruned to eliminate duplicates Z: 9 17.489 1.999 0.610 0.900 1.000 1.000 CA 1.373 9 residues pruned to eliminate duplicates Z: 11 21.040 2.067 0.600 0.886 1.000 0.500 CB 1.452 11 residues pruned to eliminate duplicates Z: 9 6.663 1.648 0.526 0.545 0.875 0.625 CB 1.025 Z: 10 9.698 1.890 0.604 0.311 0.889 0.444 CB 1.479 Z: 9 14.412 1.967 0.455 0.844 0.875 0.750 CA 1.514 9 residues pruned to eliminate duplicates Z: 31 22.342 1.978 0.599 0.622 0.967 0.800 CB 1.189 30 residues pruned to eliminate duplicates Z: 21 29.962 2.121 0.955 0.555 0.950 0.700 CB 1.612 21 residues pruned to eliminate duplicates Z: 9 6.115 1.527 0.619 0.421 0.875 0.625 CB 1.085 Z: 11 18.608 1.866 0.624 0.920 1.000 0.900 CA 1.368 11 residues pruned to eliminate duplicates Z: 68 42.272 2.059 0.563 0.602 0.970 0.701 CA 1.501 68 residues pruned to eliminate duplicates Z: 13 7.318 1.550 0.481 0.490 0.750 0.417 CB 1.240 6 residues pruned to eliminate duplicates Z: 10 14.379 1.784 0.800 0.911 1.000 0.778 CB 1.058 10 residues pruned to eliminate duplicates Z: 51 36.227 2.050 0.690 0.554 0.960 0.660 CB 1.461 51 residues pruned to eliminate duplicates Z: 32 31.138 2.057 0.754 0.628 0.935 0.710 CA 1.469 32 residues pruned to eliminate duplicates Z: 9 6.400 1.818 0.236 0.500 0.875 0.500 CA 1.150 Z: 15 12.549 1.898 0.462 0.507 0.857 0.714 CA 1.401 15 residues pruned to eliminate duplicates Z: 9 17.412 2.089 0.786 0.651 1.000 0.625 CB 1.433 17 residues pruned to eliminate duplicates Z: 56 37.401 2.084 0.774 0.570 0.909 0.673 CB 1.403 56 residues pruned to eliminate duplicates Z: 8 10.763 1.712 0.846 0.587 1.000 0.571 CB 1.184 Z: 11 13.884 1.756 0.282 0.844 1.000 0.600 CB 1.452 11 residues pruned to eliminate duplicates Z: 43 28.369 2.021 0.631 0.580 0.952 0.643 CB 1.291 43 residues pruned to eliminate duplicates Z: 21 28.453 2.132 0.936 0.555 0.950 0.750 CB 1.538 30 residues pruned to eliminate duplicates Z: 29 22.720 1.882 0.853 0.554 0.893 0.643 CB 1.309 29 residues pruned to eliminate duplicates Z: 10 5.260 1.627 0.168 0.441 0.889 0.444 CB 1.102 Z: 10 22.054 2.082 0.717 0.901 1.000 0.889 CA 1.468 10 residues pruned to eliminate duplicates Z: 10 4.858 1.774 0.316 0.408 0.778 0.556 CB 0.982 10 residues pruned to eliminate duplicates Z: 23 19.028 1.980 0.614 0.563 0.909 0.591 CB 1.314 23 residues pruned to eliminate duplicates Z: 11 10.341 1.806 -0.040 0.890 1.000 0.900 CA 1.357 11 residues pruned to eliminate duplicates Z: 10 18.298 2.045 0.538 0.896 1.000 0.556 CA 1.390 10 residues pruned to eliminate duplicates Z: 33 19.240 1.965 0.673 0.544 0.875 0.625 CB 1.132 33 residues pruned to eliminate duplicates Z: 29 20.726 1.941 0.800 0.516 0.893 0.679 CB 1.236 29 residues pruned to eliminate duplicates Z: 6 5.490 1.772 -0.157 0.749 1.000 0.600 CB 1.315 Z: 10 16.569 1.987 0.532 0.915 1.000 0.556 CB 1.282 10 residues pruned to eliminate duplicates Z: 40 21.922 1.964 0.615 0.501 0.846 0.615 CB 1.307 40 residues pruned to eliminate duplicates Z: 9 6.725 1.831 0.439 0.394 0.875 0.500 CB 1.153 9 residues pruned to eliminate duplicates Z: 8 8.881 1.822 0.250 0.635 1.000 0.857 CB 1.298 8 residues pruned to eliminate duplicates Z: 33 26.336 2.041 0.596 0.547 0.938 0.656 CA 1.456 33 residues pruned to eliminate duplicates Z: 55 34.121 2.037 0.651 0.567 0.926 0.574 CB 1.397 55 residues pruned to eliminate duplicates Z: 8 4.809 1.652 0.620 0.415 0.857 0.429 CB 0.866 8 residues pruned to eliminate duplicates Z: 6 4.818 1.737 0.163 0.656 1.000 0.800 CB 0.922 Z: 11 9.657 1.735 -0.104 0.883 1.000 0.800 CA 1.421 11 residues pruned to eliminate duplicates Z: 9 17.380 2.039 0.585 0.892 1.000 0.500 CA 1.366 9 residues pruned to eliminate duplicates Z: 15 19.408 2.076 0.851 0.579 0.929 0.786 CB 1.347 15 residues pruned to eliminate duplicates Z: 28 23.431 1.978 0.609 0.602 0.963 0.556 CB 1.335 28 residues pruned to eliminate duplicates Z: 30 20.801 1.961 0.682 0.507 0.931 0.586 CB 1.250 30 residues pruned to eliminate duplicates Z: 58 32.571 2.028 0.682 0.532 0.912 0.684 CB 1.344 58 residues pruned to eliminate duplicates Z: 57 25.266 1.883 0.644 0.471 0.929 0.429 CB 1.209 55 residues pruned to eliminate duplicates Z: 11 6.222 1.734 0.204 0.670 0.900 0.900 CB 0.894 6 residues pruned to eliminate duplicates Z: 9 9.987 1.743 0.642 0.892 1.000 0.875 CB 0.886 9 residues pruned to eliminate duplicates Z: 56 32.369 1.979 0.758 0.500 0.891 0.636 CB 1.409 56 residues pruned to eliminate duplicates Z: 9 3.157 1.801 -0.011 0.529 0.625 0.500 CB 0.974 9 residues pruned to eliminate duplicates Z: 10 11.049 1.963 0.790 0.552 0.778 0.667 CA 1.281 10 residues pruned to eliminate duplicates Z: 15 10.053 1.818 0.649 0.523 0.857 0.643 CB 1.022 15 residues pruned to eliminate duplicates Z: 11 7.364 1.694 0.283 0.721 0.900 0.600 CB 0.974 11 residues pruned to eliminate duplicates Z: 53 27.093 1.896 0.697 0.524 0.885 0.635 CB 1.288 53 residues pruned to eliminate duplicates Z: 56 29.017 2.022 0.615 0.502 0.927 0.691 CB 1.290 56 residues pruned to eliminate duplicates Z: 12 9.404 1.702 0.190 0.785 0.909 0.727 CB 1.199 12 residues pruned to eliminate duplicates Z: 6 7.912 1.725 0.390 0.590 1.000 0.800 CB 1.354 6 residues pruned to eliminate duplicates Z: 9 5.766 1.748 0.123 0.545 1.000 0.750 CB 0.994 8 residues pruned to eliminate duplicates 6 1.343 1.360 -0.039 0.482 0.800 0.600 CB 0.585 ? Z: 11 16.676 1.925 0.668 0.790 0.900 0.700 CA 1.414 11 residues pruned to eliminate duplicates Z: 10 10.560 1.700 0.580 0.869 1.000 0.333 CB 0.958 10 residues pruned to eliminate duplicates Z: 30 22.935 1.955 0.694 0.600 0.897 0.517 CB 1.304 30 residues pruned to eliminate duplicates Z: 14 6.724 1.688 0.459 0.351 0.769 0.538 CB 1.157 14 residues pruned to eliminate duplicates Z: 10 13.384 2.039 0.156 0.898 1.000 0.778 CA 1.354 10 residues pruned to eliminate duplicates Z: 44 26.632 2.031 0.547 0.555 0.907 0.651 CB 1.351 44 residues pruned to eliminate duplicates Z: 29 21.494 2.009 0.864 0.461 0.821 0.571 CB 1.374 29 residues pruned to eliminate duplicates Z: 9 8.328 1.738 0.295 0.616 0.875 0.750 N 1.340 Z: 10 15.054 1.817 0.921 0.894 1.000 0.667 CA 1.032 10 residues pruned to eliminate duplicates Z: 6 4.689 1.721 0.124 0.475 1.000 0.800 N 1.112 6 residues pruned to eliminate duplicates Z: 22 28.755 2.209 0.796 0.576 0.952 0.667 CA 1.543 22 residues pruned to eliminate duplicates Z: 25 28.936 2.157 0.817 0.588 0.958 0.667 CB 1.446 25 residues pruned to eliminate duplicates Z: 10 16.869 1.965 0.507 0.913 1.000 0.889 CA 1.344 10 residues pruned to eliminate duplicates Z: 10 22.038 2.100 0.762 0.847 1.000 0.778 CA 1.474 10 residues pruned to eliminate duplicates Z: 9 11.732 2.160 0.030 0.881 1.000 1.000 CB 1.350 9 residues pruned to eliminate duplicates Z: 55 32.366 2.041 0.692 0.579 0.870 0.667 CB 1.358 55 residues pruned to eliminate duplicates Z: 22 14.283 1.914 0.653 0.428 0.857 0.524 CB 1.238 22 residues pruned to eliminate duplicates Z: 11 12.624 1.937 0.616 0.830 0.700 0.200 CA 1.370 11 residues pruned to eliminate duplicates Z: 39 23.182 1.919 0.503 0.560 0.921 0.658 CB 1.336 39 residues pruned to eliminate duplicates Z: 12 13.612 1.756 0.252 0.894 1.000 0.818 CB 1.339 12 residues pruned to eliminate duplicates Z: 9 10.890 1.771 0.716 0.630 0.875 0.875 CA 1.281 Z: 6 3.067 1.873 -0.500 0.725 1.000 0.800 CB 1.195 Z: 9 13.530 2.096 0.161 0.900 1.000 0.750 CB 1.405 9 residues pruned to eliminate duplicates Z: 15 11.868 1.884 0.516 0.306 0.857 0.571 CB 1.607 9 residues pruned to eliminate duplicates Z: 11 13.265 1.881 0.737 0.518 0.900 0.700 CA 1.402 15 residues pruned to eliminate duplicates Z: 30 34.380 2.102 0.699 0.648 1.000 0.793 CA 1.557 30 residues pruned to eliminate duplicates Z: 16 14.572 2.025 0.655 0.463 0.800 0.600 CB 1.457 16 residues pruned to eliminate duplicates Z: 26 17.150 1.811 0.686 0.603 0.880 0.480 CB 1.158 26 residues pruned to eliminate duplicates Z: 10 7.553 1.683 0.437 0.570 0.778 0.667 CA 1.251 10 residues pruned to eliminate duplicates Z: 10 20.994 2.038 0.636 0.886 1.000 0.778 CB 1.515 10 residues pruned to eliminate duplicates Z: 21 16.142 1.900 0.291 0.602 1.000 0.800 CB 1.337 21 residues pruned to eliminate duplicates Z: 6 2.266 1.358 0.355 0.609 1.000 0.600 CB 0.497 6 residues pruned to eliminate duplicates Z: 10 11.719 1.955 0.508 0.882 1.000 0.889 CB 0.958 10 residues pruned to eliminate duplicates Z: 13 10.297 1.851 0.393 0.588 0.833 0.583 CB 1.271 13 residues pruned to eliminate duplicates Z: 56 22.491 1.853 0.555 0.500 0.891 0.600 CB 1.182 56 residues pruned to eliminate duplicates Z: 24 22.654 1.940 0.760 0.621 0.870 0.609 CB 1.419 24 residues pruned to eliminate duplicates Z: 31 27.697 1.982 0.705 0.594 0.967 0.767 CA 1.415 31 residues pruned to eliminate duplicates Z: 33 22.117 1.958 0.693 0.568 0.906 0.688 CB 1.219 33 residues pruned to eliminate duplicates Z: 67 43.159 2.051 0.611 0.624 0.955 0.758 CB 1.499 67 residues pruned to eliminate duplicates Z: 9 5.294 1.519 0.466 0.507 0.875 0.750 CB 0.954 9 residues pruned to eliminate duplicates Z: 6 2.723 1.519 0.030 0.631 0.800 0.800 CB 0.860 Z: 25 26.285 2.045 0.779 0.585 0.917 0.667 CA 1.483 25 residues pruned to eliminate duplicates Z: 13 17.909 1.873 0.785 0.584 1.000 0.750 CA 1.427 13 residues pruned to eliminate duplicates Z: 11 8.952 1.770 -0.065 0.890 1.000 0.900 CA 1.231 11 residues pruned to eliminate duplicates Z: 54 27.160 1.967 0.581 0.524 0.868 0.679 CB 1.350 54 residues pruned to eliminate duplicates Z: 9 13.095 1.830 0.722 0.910 1.000 0.750 CA 1.042 9 residues pruned to eliminate duplicates Z: 7 9.252 1.886 -0.014 0.892 1.000 1.000 CA 1.459 7 residues pruned to eliminate duplicates Z: 7 4.695 1.530 0.064 0.686 0.833 0.833 CB 1.192 Z: 10 3.905 1.549 0.180 0.372 0.778 0.333 CB 1.050 10 residues pruned to eliminate duplicates Z: 14 8.706 1.676 0.437 0.481 0.923 0.538 CB 1.108 14 residues pruned to eliminate duplicates Z: 6 7.076 2.028 0.625 0.270 0.800 0.600 CB 1.560 6 residues pruned to eliminate duplicates Z: 30 24.046 1.950 0.814 0.551 0.931 0.655 CB 1.290 30 residues pruned to eliminate duplicates Z: 8 5.715 1.304 0.410 0.855 1.000 0.714 CB 0.867 Z: 51 22.781 1.930 0.498 0.490 0.900 0.580 CB 1.251 51 residues pruned to eliminate duplicates Z: 14 19.154 2.084 0.685 0.609 0.923 0.692 CA 1.479 14 residues pruned to eliminate duplicates Z: 20 18.838 1.837 0.723 0.532 0.947 0.684 CB 1.396 20 residues pruned to eliminate duplicates Z: 8 5.257 1.462 0.468 0.460 0.857 0.571 CA 1.125 8 residues pruned to eliminate duplicates Z: 10 17.738 1.984 0.637 0.710 1.000 1.000 CB 1.504 10 residues pruned to eliminate duplicates Z: 8 4.024 1.490 0.385 0.553 0.857 0.714 CA 0.816 8 residues pruned to eliminate duplicates Z: 8 5.791 1.621 0.551 0.659 1.000 0.714 CB 0.752 Z: 24 19.059 1.934 0.506 0.581 0.870 0.783 CB 1.451 24 residues pruned to eliminate duplicates Z: 17 21.371 2.013 0.925 0.546 0.938 0.750 CB 1.406 17 residues pruned to eliminate duplicates Z: 6 5.821 1.454 0.467 0.840 1.000 0.800 CB 0.911 6 residues pruned to eliminate duplicates Z: 8 3.630 1.498 0.047 0.561 0.714 0.286 N 1.155 8 residues pruned to eliminate duplicates Z: 10 10.964 1.962 0.256 0.839 1.000 0.778 CA 1.108 10 residues pruned to eliminate duplicates Z: 20 18.143 2.013 0.594 0.509 0.895 0.526 CB 1.438 20 residues pruned to eliminate duplicates Z: 58 40.570 2.110 0.620 0.567 0.965 0.754 CB 1.527 58 residues pruned to eliminate duplicates Z: 10 14.702 2.019 0.657 0.882 0.889 0.444 CB 1.192 10 residues pruned to eliminate duplicates Z: 28 25.706 1.945 0.846 0.528 0.926 0.704 CB 1.448 28 residues pruned to eliminate duplicates Z: 31 20.331 1.956 0.529 0.480 0.933 0.700 CB 1.357 31 residues pruned to eliminate duplicates Z: 40 20.608 1.940 0.641 0.473 0.897 0.744 CB 1.187 40 residues pruned to eliminate duplicates Z: 49 29.932 1.987 0.670 0.558 0.917 0.500 CB 1.342 49 residues pruned to eliminate duplicates Z: 39 32.050 2.017 0.693 0.569 0.947 0.737 CA 1.503 39 residues pruned to eliminate duplicates Z: 7 2.218 1.432 0.501 0.307 0.667 0.500 CB 0.783 Z: 10 7.720 1.780 -0.220 0.816 1.000 0.778 CA 1.408 10 residues pruned to eliminate duplicates Z: 7 8.564 1.665 0.791 0.715 1.000 0.833 CB 0.965 Z: 31 30.372 2.043 0.675 0.603 0.933 0.733 CA 1.574 31 residues pruned to eliminate duplicates 7 1.833 1.442 0.346 0.112 0.667 0.500 N 0.946 ? Using tripeptides from previous cycle as seeds Z: 7 6.956 1.694 0.281 0.459 1.000 0.500 CB 1.364 7 residues pruned to eliminate duplicates Z: 29 18.438 1.980 0.667 0.449 0.857 0.536 CB 1.297 29 residues pruned to eliminate duplicates Z: 22 18.847 2.003 0.733 0.539 0.905 0.667 CB 1.261 22 residues pruned to eliminate duplicates Z: 30 20.056 1.940 0.647 0.453 0.931 0.621 CB 1.314 30 residues pruned to eliminate duplicates Z: 31 18.889 1.966 0.697 0.441 0.867 0.433 CB 1.268 31 residues pruned to eliminate duplicates Z: 33 18.368 1.911 0.668 0.386 0.906 0.531 CB 1.268 33 residues pruned to eliminate duplicates Z: 53 33.453 1.973 0.783 0.503 0.962 0.654 CB 1.367 53 residues pruned to eliminate duplicates Z: 31 16.896 1.929 0.590 0.411 0.933 0.500 CB 1.183 31 residues pruned to eliminate duplicates Z: 46 23.986 1.951 0.613 0.502 0.889 0.600 CB 1.276 46 residues pruned to eliminate duplicates Z: 32 22.723 1.940 0.755 0.480 0.935 0.548 CB 1.307 32 residues pruned to eliminate duplicates Z: 30 21.290 1.954 0.768 0.455 0.966 0.586 CB 1.241 30 residues pruned to eliminate duplicates Z: 22 15.710 1.979 0.738 0.432 0.857 0.524 CB 1.248 22 residues pruned to eliminate duplicates Z: 23 16.810 1.978 0.724 0.474 0.909 0.591 CB 1.188 23 residues pruned to eliminate duplicates Z: 22 23.111 2.051 0.885 0.462 0.952 0.571 CB 1.424 22 residues pruned to eliminate duplicates Z: 38 22.684 1.927 0.764 0.446 0.919 0.568 CB 1.262 38 residues pruned to eliminate duplicates Z: 39 19.344 1.879 0.592 0.428 0.921 0.553 CB 1.227 39 residues pruned to eliminate duplicates Z: 38 23.519 1.958 0.640 0.483 0.973 0.622 CB 1.259 39 residues pruned to eliminate duplicates Z: 6 5.599 1.831 0.282 0.278 1.000 0.600 CB 1.372 6 residues pruned to eliminate duplicates Z: 20 19.737 2.057 0.724 0.529 0.947 0.737 CB 1.309 20 residues pruned to eliminate duplicates Z: 39 22.742 1.920 0.587 0.455 0.974 0.553 CB 1.302 39 residues pruned to eliminate duplicates Z: 7 6.363 1.561 0.635 0.481 1.000 0.833 CA 1.038 6 residues pruned to eliminate duplicates Z: 6 3.448 1.431 0.168 0.383 1.000 1.000 N 1.045 Z: 10 13.359 2.142 0.260 0.690 1.000 0.889 CB 1.386 10 residues pruned to eliminate duplicates Z: 23 26.685 2.020 0.713 0.637 1.000 0.773 CA 1.446 23 residues pruned to eliminate duplicates Z: 23 23.769 2.021 0.693 0.616 0.909 0.864 CB 1.460 23 residues pruned to eliminate duplicates Z: 28 21.409 1.917 0.703 0.566 0.852 0.741 CB 1.390 28 residues pruned to eliminate duplicates Z: 88 40.479 1.977 0.751 0.558 0.908 0.644 CB 1.305 91 residues pruned to eliminate duplicates Z: 9 15.984 2.145 0.426 0.878 1.000 0.500 CA 1.341 9 residues pruned to eliminate duplicates Z: 21 14.753 1.795 0.459 0.496 0.900 0.750 CB 1.406 21 residues pruned to eliminate duplicates Z: 52 30.374 1.991 0.693 0.522 0.902 0.627 CB 1.370 52 residues pruned to eliminate duplicates Z: 51 29.524 1.961 0.669 0.518 0.940 0.660 CB 1.333 39 residues pruned to eliminate duplicates Z: 6 11.327 1.774 0.604 0.779 1.000 0.600 CA 1.392 6 residues pruned to eliminate duplicates Z: 6 11.242 1.786 0.695 0.730 1.000 0.600 N 1.350 6 residues pruned to eliminate duplicates Z: 23 22.061 2.077 0.966 0.406 0.818 0.636 CB 1.554 23 residues pruned to eliminate duplicates Z: 30 24.390 2.003 0.802 0.489 0.931 0.655 CB 1.363 30 residues pruned to eliminate duplicates Z: 30 24.917 2.004 0.874 0.483 0.931 0.621 CB 1.346 30 residues pruned to eliminate duplicates Z: 22 24.768 2.072 0.866 0.531 0.905 0.619 CA 1.498 22 residues pruned to eliminate duplicates Z: 31 22.863 1.978 0.780 0.463 0.933 0.667 CB 1.318 31 residues pruned to eliminate duplicates Z: 30 24.523 1.991 0.864 0.520 0.931 0.621 CB 1.293 30 residues pruned to eliminate duplicates Z: 30 27.136 1.986 0.904 0.512 0.966 0.621 CB 1.364 30 residues pruned to eliminate duplicates Z: 22 27.373 2.128 1.034 0.470 0.905 0.667 CB 1.573 22 residues pruned to eliminate duplicates Z: 21 28.448 2.165 0.944 0.490 0.950 0.600 CB 1.607 21 residues pruned to eliminate duplicates Z: 30 25.590 2.022 0.865 0.472 0.966 0.621 CB 1.343 30 residues pruned to eliminate duplicates Z: 30 24.611 2.045 0.720 0.449 1.000 0.621 CB 1.369 50 residues pruned to eliminate duplicates Z: 29 29.656 2.011 0.953 0.529 1.000 0.750 CB 1.386 29 residues pruned to eliminate duplicates Z: 22 25.213 2.116 0.752 0.491 0.952 0.619 CB 1.572 22 residues pruned to eliminate duplicates Z: 22 28.021 2.114 1.027 0.526 0.905 0.619 CB 1.537 22 residues pruned to eliminate duplicates Z: 31 24.217 2.001 0.624 0.480 1.000 0.667 CB 1.388 31 residues pruned to eliminate duplicates Z: 32 26.862 1.969 0.816 0.523 0.968 0.742 CB 1.363 32 residues pruned to eliminate duplicates Z: 30 25.813 2.011 0.744 0.476 1.000 0.690 CB 1.400 30 residues pruned to eliminate duplicates Z: 30 24.517 1.970 0.900 0.462 0.931 0.724 CB 1.357 30 residues pruned to eliminate duplicates Z: 30 26.663 2.011 0.845 0.501 0.966 0.655 CB 1.380 30 residues pruned to eliminate duplicates Z: 8 9.034 1.761 0.620 0.519 1.000 0.857 CB 1.174 Z: 6 4.496 1.414 0.535 0.428 0.800 0.600 CA 1.247 6 residues pruned to eliminate duplicates Z: 9 7.583 1.602 0.594 0.487 1.000 0.625 CB 1.063 8 residues pruned to eliminate duplicates Z: 10 13.469 1.883 0.162 0.901 1.000 0.778 CB 1.464 10 residues pruned to eliminate duplicates Z: 13 13.481 1.784 0.518 0.668 0.917 0.500 CB 1.343 13 residues pruned to eliminate duplicates Z: 13 14.444 1.789 0.546 0.732 0.917 0.250 CB 1.335 13 residues pruned to eliminate duplicates Z: 13 12.084 1.786 0.488 0.739 0.833 0.333 CB 1.272 13 residues pruned to eliminate duplicates Z: 33 24.979 2.024 0.420 0.596 1.000 0.594 CB 1.401 33 residues pruned to eliminate duplicates Z: 25 9.662 1.804 0.169 0.480 0.875 0.500 CB 1.090 25 residues pruned to eliminate duplicates Z: 22 16.165 1.878 0.392 0.593 1.000 0.619 CB 1.235 22 residues pruned to eliminate duplicates Z: 11 15.120 1.750 0.389 0.869 1.000 0.700 CA 1.437 11 residues pruned to eliminate duplicates Z: 12 12.361 1.733 0.302 0.753 1.000 0.636 CB 1.319 12 residues pruned to eliminate duplicates Z: 22 20.744 1.953 0.514 0.619 1.000 0.810 CB 1.368 22 residues pruned to eliminate duplicates Z: 35 19.773 1.927 0.457 0.567 0.882 0.735 CB 1.283 35 residues pruned to eliminate duplicates Z: 21 19.743 1.975 0.434 0.674 1.000 0.750 CB 1.328 21 residues pruned to eliminate duplicates Z: 23 16.834 1.855 0.353 0.625 0.955 0.682 CB 1.332 23 residues pruned to eliminate duplicates Z: 22 17.632 1.918 0.356 0.650 1.000 0.714 CB 1.286 22 residues pruned to eliminate duplicates Z: 63 37.056 2.045 0.559 0.575 0.935 0.629 CB 1.467 63 residues pruned to eliminate duplicates Z: 21 17.634 2.009 0.240 0.649 1.000 0.750 CB 1.378 21 residues pruned to eliminate duplicates Z: 38 22.463 1.964 0.463 0.522 0.919 0.622 CB 1.368 38 residues pruned to eliminate duplicates Z: 34 22.301 1.972 0.358 0.596 0.970 0.697 CB 1.364 34 residues pruned to eliminate duplicates Z: 20 18.142 1.998 0.356 0.655 1.000 0.789 CB 1.331 20 residues pruned to eliminate duplicates Z: 32 27.198 2.066 0.509 0.613 0.935 0.742 CB 1.505 32 residues pruned to eliminate duplicates Z: 31 27.279 2.085 0.490 0.612 0.967 0.667 CB 1.491 31 residues pruned to eliminate duplicates Z: 67 46.470 2.088 0.600 0.619 0.985 0.682 CA 1.554 67 residues pruned to eliminate duplicates Z: 6 4.794 1.691 0.485 0.430 1.000 0.800 CA 0.919 6 residues pruned to eliminate duplicates Z: 46 36.671 2.136 0.610 0.569 0.978 0.711 CA 1.521 46 residues pruned to eliminate duplicates Z: 18 13.821 1.983 0.569 0.417 0.882 0.588 CA 1.332 18 residues pruned to eliminate duplicates Z: 46 34.606 2.085 0.600 0.562 0.956 0.733 CA 1.523 46 residues pruned to eliminate duplicates Z: 17 16.717 2.117 0.700 0.528 0.812 0.688 CA 1.390 17 residues pruned to eliminate duplicates Z: 44 41.217 2.115 0.835 0.611 0.953 0.744 CA 1.528 44 residues pruned to eliminate duplicates Z: 36 28.918 2.057 0.534 0.609 0.914 0.629 CB 1.528 36 residues pruned to eliminate duplicates Z: 38 28.629 2.024 0.635 0.599 0.892 0.730 CB 1.451 38 residues pruned to eliminate duplicates Z: 22 15.670 2.039 0.535 0.482 0.810 0.667 CB 1.375 22 residues pruned to eliminate duplicates Z: 46 37.368 2.127 0.685 0.590 0.956 0.778 CA 1.492 46 residues pruned to eliminate duplicates Z: 42 31.101 2.095 0.634 0.570 0.927 0.659 CA 1.432 42 residues pruned to eliminate duplicates Z: 69 43.196 2.044 0.642 0.596 0.971 0.662 CB 1.467 69 residues pruned to eliminate duplicates Z: 6 3.308 1.828 0.177 0.251 0.800 0.400 CA 1.144 6 residues pruned to eliminate duplicates Z: 32 31.916 2.091 0.712 0.590 0.968 0.742 CB 1.517 32 residues pruned to eliminate duplicates Z: 31 34.763 2.091 0.835 0.649 0.933 0.767 CA 1.543 31 residues pruned to eliminate duplicates Z: 31 32.495 2.103 0.688 0.611 1.000 0.733 CA 1.504 31 residues pruned to eliminate duplicates Z: 25 26.457 2.094 0.642 0.576 0.958 0.667 CB 1.524 25 residues pruned to eliminate duplicates Z: 54 28.463 2.053 0.470 0.509 0.906 0.679 CA 1.418 54 residues pruned to eliminate duplicates Z: 27 24.544 2.098 0.720 0.536 0.923 0.538 CA 1.394 27 residues pruned to eliminate duplicates Z: 31 32.186 2.040 0.670 0.658 1.000 0.867 CA 1.489 31 residues pruned to eliminate duplicates Z: 12 8.748 1.736 0.403 0.793 0.909 0.909 CA 0.922 12 residues pruned to eliminate duplicates Z: 31 27.328 2.046 0.681 0.603 0.933 0.667 CA 1.408 31 residues pruned to eliminate duplicates Z: 46 37.503 2.105 0.712 0.580 0.978 0.733 CA 1.469 46 residues pruned to eliminate duplicates Z: 43 35.935 2.061 0.734 0.596 0.952 0.690 CA 1.487 43 residues pruned to eliminate duplicates Z: 47 35.199 2.096 0.587 0.586 0.957 0.587 CA 1.503 47 residues pruned to eliminate duplicates Z: 30 33.486 2.115 0.780 0.620 0.966 0.655 CA 1.528 30 residues pruned to eliminate duplicates Z: 34 31.324 2.099 0.669 0.569 0.970 0.667 CA 1.502 34 residues pruned to eliminate duplicates Z: 48 39.526 2.069 0.769 0.594 0.957 0.681 CA 1.504 48 residues pruned to eliminate duplicates Z: 29 32.208 2.106 0.628 0.652 1.000 0.750 CA 1.541 29 residues pruned to eliminate duplicates Z: 67 45.084 2.081 0.691 0.597 0.955 0.636 CB 1.506 68 residues pruned to eliminate duplicates Z: 12 23.808 2.103 0.824 0.754 1.000 0.818 CA 1.492 12 residues pruned to eliminate duplicates Z: 32 32.882 2.092 0.756 0.613 0.968 0.677 CA 1.492 32 residues pruned to eliminate duplicates Z: 12 20.052 2.068 0.850 0.479 1.000 0.727 CA 1.615 12 residues pruned to eliminate duplicates Z: 7 2.440 1.781 -0.068 0.230 0.833 0.500 CA 0.987 7 residues pruned to eliminate duplicates Z: 25 20.664 2.060 0.686 0.465 0.875 0.667 CA 1.437 24 residues pruned to eliminate duplicates Z: 7 15.443 2.140 0.786 0.489 1.000 0.833 CA 1.667 7 residues pruned to eliminate duplicates Z: 23 30.730 2.233 0.743 0.594 0.955 0.727 CA 1.611 23 residues pruned to eliminate duplicates Z: 25 27.346 2.134 0.673 0.556 0.958 0.708 CA 1.545 25 residues pruned to eliminate duplicates Z: 20 27.325 2.299 0.639 0.603 0.947 0.737 CA 1.591 20 residues pruned to eliminate duplicates Z: 23 31.564 2.209 0.892 0.593 0.955 0.818 CA 1.544 23 residues pruned to eliminate duplicates Z: 20 19.039 2.075 0.732 0.434 0.842 0.579 CA 1.545 20 residues pruned to eliminate duplicates Z: 21 27.374 2.195 0.702 0.608 0.950 0.700 CA 1.556 21 residues pruned to eliminate duplicates Z: 41 37.277 2.149 0.867 0.556 0.900 0.725 CB 1.545 27 residues pruned to eliminate duplicates Z: 10 21.242 2.170 0.686 0.883 1.000 0.889 CA 1.400 12 residues pruned to eliminate duplicates Z: 11 20.748 2.136 0.504 0.895 1.000 0.800 CA 1.463 11 residues pruned to eliminate duplicates Z: 24 28.239 2.142 0.803 0.588 0.870 0.609 CA 1.612 24 residues pruned to eliminate duplicates Z: 25 18.677 2.004 0.660 0.520 0.875 0.667 CA 1.284 25 residues pruned to eliminate duplicates Z: 25 26.464 2.117 0.733 0.565 0.917 0.750 CA 1.508 25 residues pruned to eliminate duplicates Z: 44 40.763 2.113 0.894 0.575 0.930 0.721 CB 1.553 42 residues pruned to eliminate duplicates Z: 8 7.185 1.361 0.438 0.911 1.000 1.000 CA 0.984 8 residues pruned to eliminate duplicates Z: 18 9.127 1.669 0.491 0.470 0.882 0.471 CB 1.039 18 residues pruned to eliminate duplicates Z: 7 6.223 1.387 0.673 0.853 1.000 1.000 CB 0.809 7 residues pruned to eliminate duplicates Z: 7 5.058 1.418 0.584 0.622 1.000 0.333 CB 0.819 7 residues pruned to eliminate duplicates Z: 7 6.127 1.381 0.521 0.698 1.000 0.500 CA 0.994 7 residues pruned to eliminate duplicates Z: 8 4.097 1.459 0.340 0.680 1.000 0.429 CB 0.671 8 residues pruned to eliminate duplicates Z: 20 13.206 1.806 0.572 0.412 0.947 0.579 CB 1.235 20 residues pruned to eliminate duplicates Z: 14 12.560 1.921 0.632 0.483 1.000 0.769 CA 1.131 14 residues pruned to eliminate duplicates Z: 61 38.330 2.033 0.802 0.593 0.967 0.700 CB 1.278 61 residues pruned to eliminate duplicates Z: 64 34.099 1.994 0.744 0.560 0.952 0.651 CB 1.224 64 residues pruned to eliminate duplicates Z: 17 12.939 1.887 0.644 0.601 1.000 0.750 CB 0.947 17 residues pruned to eliminate duplicates Z: 11 15.707 2.080 0.774 0.537 1.000 0.700 CB 1.298 11 residues pruned to eliminate duplicates Z: 10 15.019 2.075 1.055 0.547 0.889 0.556 CB 1.261 10 residues pruned to eliminate duplicates Z: 17 11.465 1.882 0.680 0.556 0.938 0.562 CB 0.916 17 residues pruned to eliminate duplicates Z: 10 17.349 2.130 1.001 0.544 1.000 0.667 CB 1.299 10 residues pruned to eliminate duplicates Z: 17 12.519 1.884 0.819 0.529 1.000 0.750 CB 0.888 17 residues pruned to eliminate duplicates Z: 26 26.966 2.180 0.765 0.522 0.920 0.760 CB 1.490 26 residues pruned to eliminate duplicates Z: 17 13.253 1.875 0.929 0.561 1.000 0.688 CB 0.864 17 residues pruned to eliminate duplicates Z: 10 18.143 2.099 1.290 0.576 0.889 0.667 CB 1.316 10 residues pruned to eliminate duplicates Z: 33 25.819 2.051 0.811 0.547 0.938 0.625 CB 1.252 33 residues pruned to eliminate duplicates Z: 26 27.371 2.180 0.792 0.528 0.920 0.600 CB 1.482 26 residues pruned to eliminate duplicates Z: 26 29.002 2.138 0.865 0.562 0.920 0.680 CB 1.489 26 residues pruned to eliminate duplicates Z: 62 29.972 2.005 0.717 0.509 0.885 0.639 CB 1.248 62 residues pruned to eliminate duplicates Z: 59 32.349 2.019 0.690 0.515 0.931 0.534 CB 1.317 59 residues pruned to eliminate duplicates Z: 44 26.376 1.997 0.708 0.529 0.930 0.674 CB 1.232 44 residues pruned to eliminate duplicates Z: 14 20.830 2.193 0.630 0.576 0.923 0.692 CB 1.628 14 residues pruned to eliminate duplicates Z: 43 34.096 2.086 0.744 0.591 0.952 0.667 CB 1.392 43 residues pruned to eliminate duplicates Z: 44 34.011 2.015 0.872 0.581 0.930 0.721 CB 1.367 44 residues pruned to eliminate duplicates Z: 56 34.179 2.042 0.702 0.530 0.964 0.618 CB 1.337 56 residues pruned to eliminate duplicates Z: 16 17.684 2.122 0.567 0.503 0.867 0.600 CB 1.579 16 residues pruned to eliminate duplicates Z: 24 31.565 2.195 0.951 0.571 1.000 0.696 CB 1.435 24 residues pruned to eliminate duplicates Z: 34 22.990 2.013 0.715 0.557 0.970 0.697 CB 1.130 34 residues pruned to eliminate duplicates Z: 33 25.461 2.039 0.795 0.569 0.938 0.688 CB 1.227 33 residues pruned to eliminate duplicates Z: 32 23.050 2.020 0.669 0.497 0.968 0.645 CB 1.273 32 residues pruned to eliminate duplicates Z: 45 31.579 2.066 0.730 0.554 0.886 0.659 CB 1.426 45 residues pruned to eliminate duplicates Z: 41 29.521 2.043 0.732 0.496 0.900 0.550 CB 1.472 41 residues pruned to eliminate duplicates Z: 33 23.739 1.999 0.718 0.547 0.938 0.469 CB 1.245 33 residues pruned to eliminate duplicates Z: 55 38.922 2.086 0.781 0.562 0.963 0.611 CB 1.394 55 residues pruned to eliminate duplicates Z: 23 12.053 1.843 0.397 0.414 0.864 0.500 CB 1.265 23 residues pruned to eliminate duplicates Z: 45 29.071 2.018 0.641 0.547 0.909 0.659 CB 1.390 45 residues pruned to eliminate duplicates Z: 27 20.644 1.969 0.570 0.576 0.923 0.346 CB 1.319 27 residues pruned to eliminate duplicates Z: 29 28.438 2.031 0.828 0.604 0.964 0.393 CB 1.360 29 residues pruned to eliminate duplicates Z: 55 26.317 2.018 0.637 0.428 0.833 0.593 CB 1.401 55 residues pruned to eliminate duplicates Z: 28 28.080 2.051 0.790 0.642 0.926 0.556 CB 1.393 28 residues pruned to eliminate duplicates Z: 45 28.225 2.033 0.752 0.536 0.864 0.545 CB 1.336 45 residues pruned to eliminate duplicates Z: 62 30.266 1.994 0.673 0.499 0.918 0.656 CB 1.266 62 residues pruned to eliminate duplicates Z: 63 36.970 2.027 0.739 0.575 0.968 0.629 CB 1.281 63 residues pruned to eliminate duplicates Z: 56 34.392 2.061 0.782 0.532 0.909 0.582 CB 1.346 56 residues pruned to eliminate duplicates Z: 59 28.703 2.008 0.716 0.478 0.931 0.603 CB 1.201 59 residues pruned to eliminate duplicates Z: 30 26.207 2.027 0.644 0.587 0.966 0.655 CB 1.392 30 residues pruned to eliminate duplicates Z: 60 34.203 2.059 0.690 0.516 0.932 0.610 CB 1.351 60 residues pruned to eliminate duplicates Z: 30 25.575 2.051 0.717 0.594 0.966 0.552 CB 1.277 30 residues pruned to eliminate duplicates Z: 31 24.807 2.035 0.804 0.585 0.900 0.600 CB 1.264 31 residues pruned to eliminate duplicates Z: 37 19.916 1.945 0.613 0.486 0.861 0.444 CB 1.246 37 residues pruned to eliminate duplicates Z: 34 23.063 1.980 0.736 0.503 0.879 0.515 CB 1.325 34 residues pruned to eliminate duplicates Z: 35 20.862 2.002 0.651 0.494 0.824 0.529 CB 1.322 35 residues pruned to eliminate duplicates Z: 27 29.334 2.048 0.819 0.630 1.000 0.615 CB 1.366 27 residues pruned to eliminate duplicates Z: 64 33.909 2.044 0.683 0.497 0.921 0.540 CB 1.352 64 residues pruned to eliminate duplicates Z: 63 36.283 2.039 0.719 0.561 0.952 0.581 CB 1.302 63 residues pruned to eliminate duplicates Z: 32 26.877 1.998 0.772 0.553 0.935 0.484 CB 1.383 32 residues pruned to eliminate duplicates Z: 31 23.004 1.974 0.650 0.560 0.867 0.433 CA 1.404 31 residues pruned to eliminate duplicates Z: 32 26.557 1.974 0.694 0.564 0.935 0.484 CB 1.432 32 residues pruned to eliminate duplicates Z: 30 29.555 2.025 0.862 0.597 0.966 0.724 CB 1.375 30 residues pruned to eliminate duplicates Z: 61 39.188 2.051 0.837 0.549 0.950 0.583 CB 1.347 67 residues pruned to eliminate duplicates 230 residues left after pruning, divided into chains as follows: A: 9 B: 67 C: 44 D: 110 CC for partial structure against native data = 41.30 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.414, Connect. = 0.695 for dens.mod. cycle 1 = 0.300, Contrast = 0.465, Connect. = 0.718 for dens.mod. cycle 2 = 0.300, Contrast = 0.550, Connect. = 0.751 for dens.mod. cycle 3 = 0.300, Contrast = 0.555, Connect. = 0.752 for dens.mod. cycle 4 = 0.300, Contrast = 0.563, Connect. = 0.754 for dens.mod. cycle 5 = 0.300, Contrast = 0.566, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.570, Connect. = 0.757 for dens.mod. cycle 7 = 0.300, Contrast = 0.572, Connect. = 0.758 for dens.mod. cycle 8 = 0.300, Contrast = 0.574, Connect. = 0.759 for dens.mod. cycle 9 = 0.300, Contrast = 0.575, Connect. = 0.760 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1181 peaks > 0.5 sigma used to seed fragment search Space for about 311 unique residues taking solvent into account 285 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 22.769 2.085 0.872 0.493 0.955 0.545 CB 1.311 B: 28 28.812 2.046 0.850 0.626 1.000 0.741 CB 1.301 C: 8 7.837 1.907 0.763 0.506 0.714 0.714 CB 1.226 D: 16 19.010 2.079 0.737 0.586 0.867 0.600 CB 1.444 E: 19 21.498 2.053 0.867 0.464 0.944 0.611 CB 1.452 18 residues pruned to eliminate duplicates F: 35 19.540 1.933 0.587 0.512 0.882 0.618 CB 1.223 G: 24 23.785 2.022 0.840 0.458 0.913 0.609 CB 1.524 24 residues pruned to eliminate duplicates H: 33 25.045 2.002 0.680 0.558 0.938 0.469 CB 1.326 33 residues pruned to eliminate duplicates I: 45 38.449 2.111 0.757 0.501 0.977 0.705 CB 1.597 24 residues pruned to eliminate duplicates J: 69 32.932 2.011 0.458 0.568 0.897 0.618 CB 1.422 35 residues pruned to eliminate duplicates K: 10 14.684 1.990 0.425 0.870 1.000 0.778 CB 1.260 10 residues pruned to eliminate duplicates L: 44 36.775 2.091 0.699 0.583 0.977 0.721 CA 1.492 45 residues pruned to eliminate duplicates M: 22 18.215 2.006 0.407 0.601 0.905 0.810 CB 1.414 8 residues pruned to eliminate duplicates N: 17 24.162 2.088 0.917 0.511 1.000 0.625 CB 1.492 16 residues pruned to eliminate duplicates O: 41 23.378 2.063 0.636 0.479 0.850 0.625 CB 1.316 25 residues pruned to eliminate duplicates P: 22 28.904 2.123 0.951 0.500 0.952 0.667 CB 1.599 23 residues pruned to eliminate duplicates Q: 17 20.061 2.036 0.757 0.584 0.875 0.750 CB 1.478 17 residues pruned to eliminate duplicates R: 11 21.550 2.022 0.779 0.882 1.000 0.800 CA 1.371 13 residues pruned to eliminate duplicates S: 29 36.125 2.146 0.763 0.673 1.000 0.857 CA 1.538 29 residues pruned to eliminate duplicates T: 46 34.086 2.070 0.668 0.564 0.933 0.667 CA 1.482 46 residues pruned to eliminate duplicates U: 9 14.264 1.874 0.612 0.908 1.000 0.750 CA 1.185 9 residues pruned to eliminate duplicates V: 12 13.880 1.883 0.441 0.784 1.000 0.636 CA 1.201 12 residues pruned to eliminate duplicates W: 8 9.257 1.808 0.676 0.583 0.857 0.714 CB 1.245 X: 47 40.099 2.107 0.799 0.627 0.935 0.696 CA 1.480 47 residues pruned to eliminate duplicates Y: 10 20.150 2.081 0.570 0.904 1.000 0.667 CA 1.465 10 residues pruned to eliminate duplicates Z: 12 12.887 1.886 0.289 0.868 0.909 0.818 CA 1.285 12 residues pruned to eliminate duplicates Z: 9 14.088 2.097 0.339 0.901 1.000 0.750 CA 1.266 9 residues pruned to eliminate duplicates Z: 46 25.381 1.954 0.701 0.480 0.889 0.600 CB 1.306 46 residues pruned to eliminate duplicates Z: 31 20.579 1.991 0.728 0.550 0.833 0.433 CB 1.249 31 residues pruned to eliminate duplicates Z: 44 35.367 2.140 0.594 0.573 0.953 0.674 CA 1.546 44 residues pruned to eliminate duplicates Z: 45 26.193 2.025 0.625 0.500 0.932 0.545 CB 1.287 45 residues pruned to eliminate duplicates Z: 19 22.646 1.998 1.013 0.507 0.889 0.611 CB 1.483 19 residues pruned to eliminate duplicates Z: 11 13.180 1.747 0.192 0.916 1.000 0.900 CB 1.413 11 residues pruned to eliminate duplicates Z: 13 8.549 1.756 0.513 0.392 0.833 0.500 CA 1.249 13 residues pruned to eliminate duplicates Z: 10 12.488 2.046 0.421 0.877 0.889 0.444 CA 1.170 10 residues pruned to eliminate duplicates Z: 14 20.843 2.144 0.802 0.601 0.923 0.846 CA 1.472 14 residues pruned to eliminate duplicates Z: 29 24.546 2.027 0.716 0.448 1.000 0.750 CB 1.405 29 residues pruned to eliminate duplicates Z: 10 9.684 1.788 -0.085 0.893 1.000 0.556 CB 1.416 10 residues pruned to eliminate duplicates Z: 30 21.131 1.975 0.629 0.474 0.862 0.517 CB 1.451 30 residues pruned to eliminate duplicates Z: 29 22.436 1.936 0.677 0.491 0.929 0.607 CB 1.419 8 residues pruned to eliminate duplicates Z: 68 42.596 2.025 0.686 0.554 0.970 0.612 CA 1.491 68 residues pruned to eliminate duplicates Z: 10 16.599 2.062 0.408 0.924 0.889 0.556 CA 1.505 10 residues pruned to eliminate duplicates Z: 46 26.269 1.922 0.680 0.495 0.933 0.400 CB 1.305 46 residues pruned to eliminate duplicates Z: 12 18.226 1.891 0.590 0.839 1.000 0.636 CA 1.365 12 residues pruned to eliminate duplicates Z: 19 17.353 1.890 0.248 0.726 1.000 0.833 CB 1.414 19 residues pruned to eliminate duplicates Z: 11 16.473 2.038 0.332 0.873 1.000 0.700 CA 1.397 11 residues pruned to eliminate duplicates Z: 11 14.719 1.887 0.460 0.857 0.900 0.700 CB 1.384 11 residues pruned to eliminate duplicates Z: 37 32.568 2.093 0.811 0.450 0.944 0.722 CA 1.595 37 residues pruned to eliminate duplicates Z: 10 19.452 2.010 0.732 0.908 1.000 0.778 CB 1.323 10 residues pruned to eliminate duplicates Z: 20 15.425 1.838 0.573 0.461 0.895 0.684 CB 1.423 20 residues pruned to eliminate duplicates Z: 24 28.592 2.072 0.838 0.595 0.957 0.652 CA 1.494 24 residues pruned to eliminate duplicates Z: 32 31.291 2.111 0.665 0.632 0.968 0.710 CA 1.459 32 residues pruned to eliminate duplicates Z: 22 31.521 2.124 1.061 0.529 0.952 0.667 CB 1.603 22 residues pruned to eliminate duplicates Z: 33 26.749 2.056 0.654 0.535 0.938 0.531 CA 1.433 33 residues pruned to eliminate duplicates Z: 32 28.569 2.023 0.845 0.503 0.968 0.710 CB 1.416 32 residues pruned to eliminate duplicates Z: 27 15.432 1.905 0.544 0.470 0.808 0.500 CB 1.313 27 residues pruned to eliminate duplicates Z: 16 20.913 1.990 0.782 0.510 1.000 0.600 CB 1.507 16 residues pruned to eliminate duplicates Z: 46 32.035 2.053 0.733 0.534 0.956 0.600 CB 1.359 46 residues pruned to eliminate duplicates Z: 44 37.703 2.127 0.697 0.586 0.977 0.698 CA 1.502 44 residues pruned to eliminate duplicates Z: 17 19.250 2.119 0.558 0.553 0.938 0.562 CB 1.477 17 residues pruned to eliminate duplicates Z: 17 11.938 1.884 0.645 0.500 1.000 0.688 CB 0.963 17 residues pruned to eliminate duplicates Z: 10 12.898 1.834 0.534 0.904 1.000 0.444 CA 1.089 10 residues pruned to eliminate duplicates Z: 11 17.311 1.992 0.648 0.865 0.800 0.600 CA 1.527 11 residues pruned to eliminate duplicates Z: 11 21.474 2.036 0.700 0.892 1.000 0.600 CA 1.410 11 residues pruned to eliminate duplicates Z: 64 34.838 1.990 0.744 0.552 0.952 0.683 CB 1.262 61 residues pruned to eliminate duplicates Z: 44 38.531 2.114 0.762 0.601 0.977 0.605 CA 1.467 44 residues pruned to eliminate duplicates Z: 18 23.508 2.034 0.991 0.410 0.941 0.588 CB 1.644 18 residues pruned to eliminate duplicates Z: 30 22.538 2.041 0.556 0.540 0.931 0.586 CA 1.361 30 residues pruned to eliminate duplicates Z: 44 42.175 2.137 0.797 0.613 0.977 0.767 CA 1.542 44 residues pruned to eliminate duplicates Z: 26 27.171 2.192 0.735 0.528 0.880 0.760 CB 1.579 26 residues pruned to eliminate duplicates Z: 57 39.285 2.108 0.668 0.595 0.893 0.661 CA 1.527 57 residues pruned to eliminate duplicates Z: 46 28.064 2.047 0.607 0.537 0.911 0.533 CB 1.346 47 residues pruned to eliminate duplicates Z: 27 13.878 1.816 0.514 0.392 0.846 0.500 CB 1.311 27 residues pruned to eliminate duplicates Z: 33 25.876 2.058 0.690 0.448 0.938 0.656 CA 1.480 33 residues pruned to eliminate duplicates Z: 7 7.561 1.743 0.348 0.561 1.000 0.500 CB 1.239 Z: 20 13.523 1.756 0.497 0.631 0.842 0.474 CB 1.239 20 residues pruned to eliminate duplicates 6 1.433 1.517 -0.118 0.512 0.600 0.600 CB 0.789 ? Z: 21 27.986 2.205 0.706 0.562 1.000 0.800 CA 1.566 21 residues pruned to eliminate duplicates Z: 10 4.129 1.370 0.290 0.488 0.778 0.556 CB 1.014 Z: 56 35.621 2.085 0.742 0.548 0.909 0.600 CB 1.389 56 residues pruned to eliminate duplicates Z: 6 7.828 1.752 0.452 0.592 1.000 0.600 CB 1.260 8 residues pruned to eliminate duplicates Z: 47 34.799 2.075 0.643 0.533 0.978 0.630 CA 1.490 47 residues pruned to eliminate duplicates Z: 31 24.076 2.027 0.820 0.462 0.933 0.667 CB 1.327 31 residues pruned to eliminate duplicates Z: 11 10.877 1.772 0.078 0.853 1.000 0.700 CB 1.331 11 residues pruned to eliminate duplicates Z: 15 17.568 1.940 0.730 0.739 0.929 0.714 CA 1.216 15 residues pruned to eliminate duplicates Z: 7 6.286 1.613 0.572 0.641 0.833 0.667 CA 1.064 Z: 16 12.351 1.913 0.532 0.569 1.000 0.733 CB 1.018 15 residues pruned to eliminate duplicates Z: 11 11.038 1.869 0.375 0.844 1.000 0.600 CB 1.010 11 residues pruned to eliminate duplicates Z: 24 22.311 2.002 0.649 0.563 0.957 0.826 CA 1.385 24 residues pruned to eliminate duplicates Z: 11 13.888 1.793 0.262 0.923 1.000 1.000 CB 1.364 11 residues pruned to eliminate duplicates Z: 10 9.010 1.708 0.649 0.450 0.889 0.667 CB 1.262 Z: 9 9.844 1.674 0.788 0.592 0.875 0.500 CB 1.216 9 residues pruned to eliminate duplicates Z: 46 37.854 2.089 0.775 0.573 0.933 0.667 CA 1.520 46 residues pruned to eliminate duplicates Z: 6 6.804 1.683 0.495 0.490 1.000 0.600 O 1.222 Z: 10 7.373 1.685 -0.093 0.629 1.000 0.667 N 1.423 Z: 45 24.340 1.994 0.524 0.547 0.886 0.705 CB 1.301 45 residues pruned to eliminate duplicates Z: 23 15.463 1.928 0.230 0.596 0.955 0.545 CB 1.329 23 residues pruned to eliminate duplicates Z: 18 26.873 2.000 0.962 0.539 1.000 0.765 CB 1.599 18 residues pruned to eliminate duplicates Z: 7 2.879 1.588 0.269 0.438 0.667 0.500 CB 0.933 7 residues pruned to eliminate duplicates Z: 11 13.977 1.960 0.207 0.853 1.000 1.000 CA 1.382 11 residues pruned to eliminate duplicates Z: 9 13.428 1.951 0.354 0.878 1.000 0.625 CA 1.304 9 residues pruned to eliminate duplicates Z: 9 6.610 1.953 0.249 0.475 0.875 0.375 CB 1.123 9 residues pruned to eliminate duplicates Z: 11 10.927 1.689 0.249 0.827 1.000 0.900 CB 1.234 11 residues pruned to eliminate duplicates Z: 12 20.195 1.950 0.905 0.844 0.909 0.545 CA 1.341 12 residues pruned to eliminate duplicates Z: 32 23.163 2.055 0.575 0.565 0.839 0.613 CB 1.440 32 residues pruned to eliminate duplicates Z: 37 29.599 2.016 0.780 0.572 0.944 0.556 CB 1.357 37 residues pruned to eliminate duplicates Z: 12 12.485 1.768 0.167 0.813 1.000 0.636 CA 1.389 12 residues pruned to eliminate duplicates Z: 16 14.210 1.921 0.694 0.562 1.000 0.800 CB 1.062 16 residues pruned to eliminate duplicates Z: 6 8.019 1.778 0.556 0.446 1.000 0.800 CB 1.371 6 residues pruned to eliminate duplicates Z: 22 12.205 1.873 0.497 0.529 0.952 0.619 CB 0.970 22 residues pruned to eliminate duplicates Z: 9 13.105 2.083 0.203 0.899 1.000 0.875 CA 1.322 9 residues pruned to eliminate duplicates Z: 22 23.223 2.109 0.962 0.458 0.905 0.667 CB 1.413 22 residues pruned to eliminate duplicates Z: 10 2.677 1.500 -0.150 0.316 1.000 0.444 CB 0.858 Z: 78 38.730 1.977 0.657 0.512 0.935 0.649 CA 1.425 78 residues pruned to eliminate duplicates Z: 16 13.458 1.764 0.643 0.630 0.933 0.667 CB 1.137 16 residues pruned to eliminate duplicates Z: 9 5.288 1.664 0.183 0.677 0.750 0.375 CB 1.075 9 residues pruned to eliminate duplicates Z: 11 17.310 2.002 0.582 0.868 1.000 0.800 CA 1.264 11 residues pruned to eliminate duplicates Z: 10 5.706 1.812 0.646 0.345 0.667 0.333 CB 1.132 10 residues pruned to eliminate duplicates 6 1.852 1.593 0.519 0.410 0.600 0.600 CB 0.627 ? Z: 9 10.528 2.072 0.112 0.877 1.000 0.625 CA 1.173 9 residues pruned to eliminate duplicates Z: 27 28.781 2.037 0.774 0.663 1.000 0.577 CB 1.343 29 residues pruned to eliminate duplicates Z: 13 8.386 1.684 0.260 0.654 0.917 0.583 CB 1.079 10 residues pruned to eliminate duplicates Z: 6 10.796 1.709 0.852 0.843 1.000 1.000 N 1.136 6 residues pruned to eliminate duplicates Z: 6 10.742 1.963 0.671 0.622 0.800 0.800 CA 1.633 6 residues pruned to eliminate duplicates Z: 50 32.117 2.024 0.688 0.593 0.918 0.694 CB 1.338 50 residues pruned to eliminate duplicates Z: 9 5.826 1.673 0.532 0.471 0.875 0.625 CB 0.947 6 residues pruned to eliminate duplicates Z: 7 8.331 1.753 0.838 0.698 0.833 0.833 CB 1.057 Z: 12 8.684 1.635 0.203 0.768 0.909 0.727 CB 1.155 12 residues pruned to eliminate duplicates Z: 39 24.161 1.921 0.545 0.547 0.921 0.605 CB 1.370 39 residues pruned to eliminate duplicates Z: 11 18.661 1.984 0.527 0.892 1.000 0.900 CA 1.400 11 residues pruned to eliminate duplicates Z: 9 13.608 2.155 0.444 0.866 0.875 0.625 CB 1.294 9 residues pruned to eliminate duplicates Z: 24 10.511 1.743 0.570 0.437 0.870 0.609 CB 0.983 24 residues pruned to eliminate duplicates Z: 16 13.368 1.856 0.875 0.597 1.000 0.533 CB 0.904 16 residues pruned to eliminate duplicates Z: 9 14.148 2.104 0.310 0.893 1.000 1.000 CA 1.302 9 residues pruned to eliminate duplicates Z: 9 12.428 1.821 0.629 0.894 1.000 0.750 CA 1.062 9 residues pruned to eliminate duplicates Z: 36 33.484 2.061 0.841 0.553 0.971 0.714 CA 1.458 36 residues pruned to eliminate duplicates Z: 10 6.100 1.560 0.604 0.597 0.889 0.667 CB 0.834 20 residues pruned to eliminate duplicates 7 0.973 1.634 0.524 0.385 0.333 0.333 CB 0.540 ? Z: 10 5.286 1.669 0.362 0.341 0.889 0.556 CB 1.037 10 residues pruned to eliminate duplicates Z: 24 12.438 1.761 0.218 0.531 0.870 0.565 CB 1.349 24 residues pruned to eliminate duplicates Z: 9 4.192 1.575 0.311 0.355 0.875 0.500 CB 0.960 7 residues pruned to eliminate duplicates Z: 55 36.214 2.085 0.792 0.574 0.889 0.593 CB 1.382 55 residues pruned to eliminate duplicates Z: 7 3.309 1.655 0.241 0.233 0.667 0.667 O 1.347 Z: 50 25.571 1.953 0.476 0.517 0.898 0.592 CB 1.389 50 residues pruned to eliminate duplicates Z: 14 17.360 2.114 0.601 0.585 0.923 0.769 CA 1.420 14 residues pruned to eliminate duplicates Z: 8 4.897 1.738 0.243 0.349 0.714 0.429 CB 1.413 Z: 37 20.827 1.940 0.410 0.551 0.917 0.583 CB 1.317 37 residues pruned to eliminate duplicates Z: 23 22.523 2.083 0.788 0.567 0.909 0.727 CB 1.329 23 residues pruned to eliminate duplicates Z: 16 13.575 1.805 0.551 0.548 0.867 0.600 CB 1.378 16 residues pruned to eliminate duplicates Z: 12 6.010 1.512 0.661 0.453 0.818 0.636 CB 0.925 Z: 21 16.006 1.914 0.503 0.535 0.900 0.650 CB 1.335 20 residues pruned to eliminate duplicates Z: 9 9.925 1.867 0.412 0.908 0.875 0.250 CB 1.080 9 residues pruned to eliminate duplicates Z: 8 6.990 1.754 0.457 0.526 1.000 0.429 CB 1.007 8 residues pruned to eliminate duplicates Z: 6 7.483 1.901 -0.115 0.804 1.000 0.800 O 1.525 Z: 35 33.038 2.053 0.887 0.502 0.971 0.647 CB 1.504 35 residues pruned to eliminate duplicates Z: 23 18.857 1.950 0.767 0.502 0.909 0.682 CB 1.282 23 residues pruned to eliminate duplicates Z: 6 2.475 1.291 0.339 0.738 0.600 0.600 CB 0.862 6 residues pruned to eliminate duplicates Z: 12 15.842 1.739 0.571 0.899 1.000 0.636 CA 1.250 12 residues pruned to eliminate duplicates Z: 10 11.851 1.813 0.523 0.873 0.889 0.556 CA 1.172 10 residues pruned to eliminate duplicates Z: 8 9.737 1.728 0.731 0.636 0.857 0.714 CA 1.264 8 residues pruned to eliminate duplicates Z: 9 6.257 1.518 0.149 0.576 1.000 0.500 N 1.178 6 residues pruned to eliminate duplicates Z: 8 6.050 1.576 0.600 0.490 1.000 0.429 CB 0.916 8 residues pruned to eliminate duplicates Z: 15 11.903 1.875 0.522 0.428 0.929 0.571 CB 1.293 15 residues pruned to eliminate duplicates Z: 24 27.804 2.062 0.786 0.653 0.957 0.783 CA 1.426 24 residues pruned to eliminate duplicates Z: 10 9.802 1.825 0.057 0.875 1.000 1.000 CB 1.231 10 residues pruned to eliminate duplicates Z: 38 24.347 1.950 0.542 0.537 0.946 0.622 CB 1.357 38 residues pruned to eliminate duplicates Z: 14 16.448 2.023 0.914 0.545 0.846 0.538 CA 1.333 14 residues pruned to eliminate duplicates Z: 8 5.664 1.594 0.096 0.578 1.000 0.714 CA 1.137 8 residues pruned to eliminate duplicates Z: 9 12.187 1.889 0.611 0.904 1.000 0.625 CB 1.009 9 residues pruned to eliminate duplicates Z: 18 6.608 1.599 0.537 0.397 0.882 0.765 CB 0.824 18 residues pruned to eliminate duplicates Z: 23 28.936 2.009 0.978 0.539 1.000 0.818 CB 1.494 23 residues pruned to eliminate duplicates Z: 22 12.545 1.850 0.420 0.467 0.857 0.714 CB 1.258 22 residues pruned to eliminate duplicates Z: 18 12.458 1.726 0.353 0.581 0.941 0.765 CB 1.272 28 residues pruned to eliminate duplicates Z: 13 17.243 1.919 0.743 0.785 0.917 0.500 CA 1.264 13 residues pruned to eliminate duplicates Z: 38 21.044 1.994 0.396 0.562 0.865 0.703 CB 1.354 38 residues pruned to eliminate duplicates Z: 8 8.092 1.783 0.420 0.737 1.000 0.857 CB 0.977 Z: 10 3.039 1.354 0.408 0.297 0.778 0.444 CB 0.857 Z: 10 14.137 1.796 0.602 0.921 1.000 0.222 CB 1.153 10 residues pruned to eliminate duplicates Z: 32 28.047 1.989 0.835 0.546 0.968 0.710 CB 1.364 32 residues pruned to eliminate duplicates Z: 14 8.988 1.747 0.181 0.549 1.000 0.769 CB 1.152 14 residues pruned to eliminate duplicates Z: 8 3.071 1.521 0.040 0.302 0.857 0.286 CB 1.067 7 residues pruned to eliminate duplicates Z: 31 28.493 1.988 0.663 0.656 0.967 0.867 CA 1.408 31 residues pruned to eliminate duplicates Z: 10 14.781 1.928 0.749 0.874 1.000 0.444 CB 1.063 11 residues pruned to eliminate duplicates Z: 9 14.058 2.107 0.077 0.922 1.000 1.000 CA 1.541 9 residues pruned to eliminate duplicates Z: 21 21.408 2.015 0.479 0.666 0.950 0.800 CA 1.451 21 residues pruned to eliminate duplicates Z: 28 21.138 1.950 0.588 0.572 0.889 0.741 CB 1.378 28 residues pruned to eliminate duplicates Z: 13 17.691 1.968 0.755 0.538 1.000 0.917 CA 1.424 13 residues pruned to eliminate duplicates Z: 23 28.545 2.081 0.796 0.642 0.955 0.682 CA 1.494 23 residues pruned to eliminate duplicates Z: 30 17.675 1.901 0.406 0.559 0.931 0.759 CB 1.245 59 residues pruned to eliminate duplicates Z: 8 5.239 1.391 0.898 0.396 0.857 0.714 CB 0.977 Z: 45 41.625 2.084 0.872 0.573 0.955 0.773 CA 1.571 45 residues pruned to eliminate duplicates Z: 7 2.598 1.761 0.381 0.083 0.833 0.167 CB 0.897 Z: 13 6.520 1.720 0.305 0.419 0.833 0.500 CB 1.095 13 residues pruned to eliminate duplicates Z: 10 17.192 2.064 0.330 0.921 1.000 1.000 CA 1.469 10 residues pruned to eliminate duplicates Z: 29 22.020 2.027 0.507 0.516 0.929 0.536 CB 1.444 29 residues pruned to eliminate duplicates Z: 53 41.794 2.135 0.810 0.574 0.942 0.731 CA 1.483 74 residues pruned to eliminate duplicates Z: 44 31.957 2.089 0.729 0.565 0.907 0.651 CB 1.397 44 residues pruned to eliminate duplicates Z: 9 10.924 1.815 0.674 0.857 1.000 0.875 CA 0.937 9 residues pruned to eliminate duplicates Z: 10 13.960 1.783 0.376 0.888 1.000 0.667 CB 1.367 10 residues pruned to eliminate duplicates Z: 24 24.112 1.975 0.503 0.569 1.000 0.870 N 1.584 24 residues pruned to eliminate duplicates Z: 6 3.491 1.599 0.307 0.832 1.000 1.000 CB 0.561 6 residues pruned to eliminate duplicates Z: 10 18.346 2.062 0.532 0.733 1.000 0.889 CA 1.570 10 residues pruned to eliminate duplicates Z: 29 20.431 1.892 0.451 0.483 1.000 0.643 CB 1.431 29 residues pruned to eliminate duplicates Z: 21 12.273 1.883 0.450 0.490 0.950 0.750 CB 1.069 21 residues pruned to eliminate duplicates Z: 13 15.245 1.848 0.643 0.572 1.000 0.667 CA 1.352 13 residues pruned to eliminate duplicates Z: 6 3.858 1.517 0.387 0.859 1.000 1.000 CB 0.603 6 residues pruned to eliminate duplicates Z: 10 14.509 1.991 0.383 0.915 1.000 0.444 CA 1.241 10 residues pruned to eliminate duplicates Z: 36 24.739 2.044 0.719 0.449 0.971 0.600 CB 1.292 36 residues pruned to eliminate duplicates Z: 6 3.327 1.943 0.083 0.413 1.000 0.400 CB 0.775 Z: 18 5.936 1.728 0.324 0.234 0.706 0.353 CB 1.214 18 residues pruned to eliminate duplicates Z: 6 5.590 1.517 1.285 0.288 1.000 0.200 CA 0.915 Z: 10 16.904 1.927 0.687 0.875 1.000 0.889 CA 1.260 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 32 26.818 2.033 0.700 0.446 1.000 0.645 CB 1.474 6 residues pruned to eliminate duplicates Z: 6 3.458 1.514 0.586 0.388 0.800 0.600 CA 0.907 6 residues pruned to eliminate duplicates Z: 12 8.258 1.740 0.233 0.569 0.909 0.636 CB 1.194 12 residues pruned to eliminate duplicates Z: 9 10.332 1.813 0.472 0.620 1.000 0.625 CB 1.222 9 residues pruned to eliminate duplicates Z: 12 10.328 1.754 0.070 0.818 1.000 0.636 CB 1.259 12 residues pruned to eliminate duplicates Z: 37 25.911 1.985 0.514 0.602 0.944 0.583 CA 1.381 37 residues pruned to eliminate duplicates Z: 14 10.587 1.784 0.254 0.672 0.846 0.308 CB 1.323 14 residues pruned to eliminate duplicates Z: 11 13.670 1.701 0.283 0.883 1.000 0.700 CA 1.432 11 residues pruned to eliminate duplicates Z: 11 14.655 1.778 0.357 0.821 1.000 0.300 CB 1.454 11 residues pruned to eliminate duplicates Z: 11 12.090 1.788 0.337 0.774 0.900 0.500 CB 1.394 11 residues pruned to eliminate duplicates Z: 21 13.009 1.884 0.282 0.563 0.900 0.650 CB 1.260 21 residues pruned to eliminate duplicates Z: 12 12.225 1.803 0.287 0.755 0.909 0.545 CB 1.392 12 residues pruned to eliminate duplicates Z: 68 42.494 2.079 0.544 0.599 0.970 0.672 CA 1.517 68 residues pruned to eliminate duplicates Z: 21 17.656 1.935 0.439 0.609 0.950 0.650 CB 1.346 21 residues pruned to eliminate duplicates Z: 37 26.436 2.017 0.453 0.611 0.944 0.639 CA 1.432 37 residues pruned to eliminate duplicates Z: 22 16.493 1.915 0.419 0.599 0.952 0.524 CB 1.266 22 residues pruned to eliminate duplicates Z: 37 26.880 1.996 0.550 0.605 0.917 0.667 CA 1.430 37 residues pruned to eliminate duplicates Z: 22 19.022 1.930 0.379 0.652 1.000 0.619 CB 1.354 22 residues pruned to eliminate duplicates Z: 39 26.607 1.936 0.533 0.580 0.974 0.684 CA 1.383 39 residues pruned to eliminate duplicates Z: 22 17.780 1.883 0.408 0.637 1.000 0.762 CB 1.288 22 residues pruned to eliminate duplicates Z: 21 16.390 1.915 0.355 0.616 0.950 0.600 CB 1.332 21 residues pruned to eliminate duplicates Z: 59 37.353 2.036 0.503 0.615 0.983 0.638 CA 1.463 59 residues pruned to eliminate duplicates Z: 37 30.325 1.997 0.607 0.607 0.972 0.611 CA 1.463 37 residues pruned to eliminate duplicates Z: 37 18.898 1.930 0.526 0.549 0.806 0.556 CB 1.265 37 residues pruned to eliminate duplicates Z: 35 19.484 1.905 0.410 0.541 0.941 0.647 CB 1.270 35 residues pruned to eliminate duplicates Z: 68 42.907 2.057 0.606 0.586 0.970 0.701 CB 1.506 68 residues pruned to eliminate duplicates Z: 51 38.386 2.122 0.692 0.563 0.940 0.660 CA 1.514 51 residues pruned to eliminate duplicates Z: 47 38.743 2.115 0.749 0.581 0.957 0.783 CA 1.494 47 residues pruned to eliminate duplicates Z: 38 27.066 2.005 0.518 0.597 0.946 0.676 CB 1.409 38 residues pruned to eliminate duplicates Z: 6 4.939 1.903 0.333 0.336 0.800 0.800 CA 1.302 6 residues pruned to eliminate duplicates Z: 60 38.109 2.020 0.607 0.612 0.949 0.627 CA 1.448 60 residues pruned to eliminate duplicates Z: 44 38.805 2.153 0.695 0.570 0.977 0.558 CA 1.552 44 residues pruned to eliminate duplicates Z: 15 16.903 2.066 0.772 0.492 0.857 0.571 CA 1.452 15 residues pruned to eliminate duplicates Z: 36 26.051 2.003 0.402 0.619 0.943 0.686 CA 1.485 36 residues pruned to eliminate duplicates Z: 68 43.112 2.047 0.629 0.599 0.970 0.716 CA 1.482 68 residues pruned to eliminate duplicates Z: 39 22.588 1.994 0.337 0.558 0.947 0.579 CB 1.372 39 residues pruned to eliminate duplicates Z: 38 27.411 2.017 0.473 0.608 0.973 0.649 CB 1.406 38 residues pruned to eliminate duplicates Z: 68 42.372 2.053 0.663 0.574 0.940 0.612 CA 1.502 68 residues pruned to eliminate duplicates Z: 62 42.461 2.066 0.787 0.556 0.934 0.607 CA 1.492 62 residues pruned to eliminate duplicates Z: 44 38.709 2.149 0.754 0.603 0.953 0.744 CA 1.489 44 residues pruned to eliminate duplicates Z: 46 39.281 2.115 0.733 0.612 0.956 0.733 CA 1.504 46 residues pruned to eliminate duplicates Z: 68 42.978 2.056 0.671 0.571 0.955 0.627 CB 1.494 68 residues pruned to eliminate duplicates Z: 46 38.061 2.146 0.704 0.579 0.956 0.756 CA 1.505 46 residues pruned to eliminate duplicates Z: 68 45.278 2.071 0.622 0.625 0.970 0.716 CA 1.509 68 residues pruned to eliminate duplicates Z: 31 35.044 2.132 0.759 0.628 0.967 0.767 CA 1.564 31 residues pruned to eliminate duplicates Z: 30 36.405 2.155 0.794 0.641 0.966 0.793 CA 1.586 30 residues pruned to eliminate duplicates Z: 29 37.094 2.158 0.805 0.646 1.000 0.786 CA 1.571 29 residues pruned to eliminate duplicates Z: 68 43.102 2.067 0.634 0.600 0.955 0.701 CB 1.483 68 residues pruned to eliminate duplicates Z: 31 36.590 2.129 0.796 0.621 0.967 0.867 CA 1.612 31 residues pruned to eliminate duplicates Z: 46 31.558 2.029 0.728 0.516 0.889 0.622 CA 1.485 46 residues pruned to eliminate duplicates Z: 31 31.221 2.110 0.646 0.634 0.933 0.733 CA 1.551 31 residues pruned to eliminate duplicates Z: 47 39.798 2.084 0.789 0.575 0.978 0.674 CA 1.496 47 residues pruned to eliminate duplicates Z: 68 44.171 2.074 0.625 0.592 0.970 0.687 CA 1.512 68 residues pruned to eliminate duplicates Z: 46 39.189 2.115 0.818 0.580 0.956 0.733 CA 1.471 46 residues pruned to eliminate duplicates Z: 46 36.672 2.100 0.687 0.553 0.956 0.756 CA 1.534 46 residues pruned to eliminate duplicates Z: 49 37.475 2.084 0.742 0.579 0.938 0.688 CA 1.473 49 residues pruned to eliminate duplicates Z: 66 47.029 2.097 0.690 0.611 0.954 0.738 CA 1.553 66 residues pruned to eliminate duplicates Z: 30 36.243 2.127 0.778 0.657 1.000 0.621 CA 1.538 30 residues pruned to eliminate duplicates Z: 29 37.435 2.131 0.811 0.676 1.000 0.786 CA 1.559 29 residues pruned to eliminate duplicates Z: 47 40.024 2.111 0.771 0.587 0.978 0.739 CA 1.485 47 residues pruned to eliminate duplicates Z: 68 41.118 2.059 0.595 0.590 0.940 0.597 CB 1.492 68 residues pruned to eliminate duplicates Z: 50 31.762 2.015 0.823 0.481 0.918 0.592 CA 1.371 50 residues pruned to eliminate duplicates Z: 46 36.603 2.114 0.771 0.571 0.911 0.622 CA 1.494 46 residues pruned to eliminate duplicates Z: 47 34.488 2.071 0.680 0.584 0.935 0.674 CA 1.442 47 residues pruned to eliminate duplicates Z: 15 17.838 1.948 0.721 0.528 0.929 0.714 CB 1.490 15 residues pruned to eliminate duplicates Z: 46 36.466 2.113 0.704 0.571 0.956 0.689 CA 1.475 46 residues pruned to eliminate duplicates Z: 30 36.942 2.157 0.771 0.636 1.000 0.724 CA 1.581 30 residues pruned to eliminate duplicates Z: 68 43.585 2.057 0.657 0.564 0.955 0.687 CB 1.537 68 residues pruned to eliminate duplicates Z: 66 41.853 2.066 0.684 0.584 0.923 0.538 CB 1.492 66 residues pruned to eliminate duplicates Z: 32 27.016 2.012 0.923 0.485 0.968 0.677 CB 1.316 32 residues pruned to eliminate duplicates Z: 8 12.137 1.910 0.670 0.532 1.000 0.714 CB 1.394 9 residues pruned to eliminate duplicates Z: 6 8.065 2.208 0.792 0.351 0.800 0.400 CB 1.340 6 residues pruned to eliminate duplicates Z: 24 25.182 2.100 0.770 0.505 0.957 0.609 CB 1.469 24 residues pruned to eliminate duplicates Z: 31 23.754 2.030 0.827 0.446 0.933 0.667 CB 1.325 31 residues pruned to eliminate duplicates Z: 7 15.057 2.220 1.103 0.460 0.833 0.500 CB 1.647 7 residues pruned to eliminate duplicates Z: 21 26.136 2.151 0.926 0.516 1.000 0.650 CB 1.388 21 residues pruned to eliminate duplicates Z: 21 26.614 2.157 1.068 0.458 0.950 0.600 CB 1.465 21 residues pruned to eliminate duplicates Z: 6 4.542 1.555 0.586 0.424 1.000 0.400 CA 0.892 6 residues pruned to eliminate duplicates Z: 21 29.314 2.190 0.982 0.535 0.950 0.650 CB 1.535 21 residues pruned to eliminate duplicates Z: 21 27.773 2.152 0.894 0.475 0.950 0.600 CB 1.645 21 residues pruned to eliminate duplicates Z: 34 21.045 1.956 0.597 0.423 0.939 0.515 CB 1.352 34 residues pruned to eliminate duplicates Z: 24 29.077 2.110 0.926 0.489 1.000 0.652 CB 1.509 24 residues pruned to eliminate duplicates Z: 31 21.333 2.015 0.615 0.418 0.933 0.633 CB 1.398 31 residues pruned to eliminate duplicates Z: 32 25.846 2.012 0.653 0.487 1.000 0.645 CB 1.415 32 residues pruned to eliminate duplicates Z: 22 25.917 2.100 0.822 0.489 0.952 0.762 CB 1.570 22 residues pruned to eliminate duplicates Z: 22 22.805 2.118 0.682 0.452 0.952 0.714 CB 1.540 22 residues pruned to eliminate duplicates Z: 24 23.984 2.070 0.774 0.448 0.957 0.696 CB 1.502 24 residues pruned to eliminate duplicates Z: 45 43.903 2.131 0.888 0.563 0.955 0.773 CB 1.621 76 residues pruned to eliminate duplicates Z: 44 41.380 2.155 0.793 0.551 0.953 0.721 CA 1.630 44 residues pruned to eliminate duplicates Z: 46 36.238 2.107 0.709 0.479 0.956 0.644 CA 1.604 46 residues pruned to eliminate duplicates Z: 25 25.165 2.053 0.740 0.547 0.958 0.750 CA 1.433 25 residues pruned to eliminate duplicates Z: 16 8.669 1.777 0.852 0.308 0.667 0.400 CB 1.262 16 residues pruned to eliminate duplicates Z: 25 24.877 2.030 0.785 0.510 0.958 0.625 CA 1.448 25 residues pruned to eliminate duplicates Z: 43 38.380 2.141 0.815 0.517 0.929 0.690 CB 1.613 43 residues pruned to eliminate duplicates Z: 24 23.414 2.066 0.655 0.489 0.957 0.609 CA 1.510 24 residues pruned to eliminate duplicates Z: 24 23.274 2.072 0.750 0.531 0.957 0.609 CA 1.357 24 residues pruned to eliminate duplicates Z: 22 29.935 2.210 0.795 0.601 0.952 0.762 CA 1.571 22 residues pruned to eliminate duplicates Z: 23 31.095 2.164 0.838 0.636 1.000 0.864 CA 1.467 23 residues pruned to eliminate duplicates Z: 45 35.960 2.108 0.718 0.503 0.955 0.705 CA 1.564 45 residues pruned to eliminate duplicates Z: 24 29.484 2.126 0.859 0.604 0.957 0.739 CA 1.474 24 residues pruned to eliminate duplicates Z: 45 37.640 2.115 0.770 0.498 0.977 0.682 CA 1.554 45 residues pruned to eliminate duplicates Z: 24 24.909 2.083 0.725 0.536 1.000 0.652 CA 1.394 24 residues pruned to eliminate duplicates Z: 43 40.072 2.180 0.788 0.528 0.952 0.690 CB 1.620 43 residues pruned to eliminate duplicates Z: 24 27.105 2.125 0.729 0.594 0.957 0.870 CA 1.470 24 residues pruned to eliminate duplicates Z: 42 44.504 2.172 0.891 0.600 0.951 0.780 CB 1.617 42 residues pruned to eliminate duplicates Z: 24 27.082 2.129 0.823 0.592 0.957 0.870 CA 1.394 24 residues pruned to eliminate duplicates Z: 20 29.536 2.249 0.721 0.605 1.000 0.789 CA 1.584 20 residues pruned to eliminate duplicates Z: 18 26.925 2.133 0.907 0.550 0.941 0.765 CA 1.624 18 residues pruned to eliminate duplicates Z: 25 24.188 2.071 0.833 0.506 0.875 0.583 CA 1.478 25 residues pruned to eliminate duplicates Z: 19 17.638 2.039 0.615 0.482 0.833 0.611 CA 1.543 19 residues pruned to eliminate duplicates Z: 25 22.026 2.056 0.727 0.528 0.875 0.667 CA 1.408 25 residues pruned to eliminate duplicates Z: 16 13.826 1.931 0.704 0.568 1.000 0.600 CB 1.016 16 residues pruned to eliminate duplicates Z: 8 3.517 1.642 0.382 0.539 1.000 0.286 CB 0.564 8 residues pruned to eliminate duplicates Z: 17 11.946 1.891 0.460 0.573 1.000 0.688 CB 1.008 17 residues pruned to eliminate duplicates Z: 17 12.616 1.946 0.537 0.552 1.000 0.688 CB 1.003 17 residues pruned to eliminate duplicates Z: 16 12.943 1.923 0.624 0.586 1.000 0.800 CB 0.985 16 residues pruned to eliminate duplicates Z: 10 14.708 2.138 0.868 0.555 1.000 0.667 CB 1.165 10 residues pruned to eliminate duplicates Z: 15 11.300 1.944 0.571 0.456 0.929 0.714 CB 1.114 15 residues pruned to eliminate duplicates Z: 16 12.569 1.922 0.695 0.513 0.933 0.667 CB 1.054 16 residues pruned to eliminate duplicates Z: 16 14.646 1.933 0.756 0.556 1.000 0.800 CB 1.055 16 residues pruned to eliminate duplicates Z: 17 13.904 1.915 0.659 0.564 1.000 0.688 CB 1.029 17 residues pruned to eliminate duplicates Z: 15 13.941 1.930 0.698 0.557 1.000 0.786 CB 1.075 15 residues pruned to eliminate duplicates Z: 59 35.781 2.062 0.729 0.534 0.931 0.534 CB 1.369 59 residues pruned to eliminate duplicates Z: 32 21.525 2.025 0.622 0.535 0.903 0.613 CB 1.259 32 residues pruned to eliminate duplicates Z: 31 29.090 2.067 0.778 0.596 1.000 0.733 CB 1.319 31 residues pruned to eliminate duplicates Z: 60 30.673 2.001 0.681 0.549 0.915 0.542 CB 1.236 60 residues pruned to eliminate duplicates Z: 60 34.808 2.030 0.687 0.586 0.966 0.661 CB 1.261 60 residues pruned to eliminate duplicates Z: 26 28.117 2.112 0.782 0.602 1.000 0.800 CB 1.356 26 residues pruned to eliminate duplicates Z: 46 24.473 2.008 0.592 0.535 0.867 0.578 CB 1.272 46 residues pruned to eliminate duplicates Z: 6 3.963 1.583 0.527 0.441 1.000 1.000 CA 0.779 6 residues pruned to eliminate duplicates Z: 47 31.788 2.064 0.697 0.537 0.913 0.696 CB 1.413 47 residues pruned to eliminate duplicates Z: 25 22.025 2.110 0.756 0.460 0.875 0.625 CB 1.444 25 residues pruned to eliminate duplicates Z: 51 30.129 2.015 0.753 0.512 0.980 0.620 CB 1.216 51 residues pruned to eliminate duplicates Z: 43 27.256 2.084 0.789 0.493 0.881 0.595 CB 1.289 43 residues pruned to eliminate duplicates Z: 44 34.848 2.114 0.795 0.580 0.907 0.581 CB 1.431 44 residues pruned to eliminate duplicates Z: 84 37.626 2.015 0.677 0.541 0.880 0.627 CB 1.335 84 residues pruned to eliminate duplicates Z: 59 32.653 2.045 0.753 0.509 0.948 0.569 CB 1.249 59 residues pruned to eliminate duplicates Z: 74 33.434 2.018 0.543 0.471 0.945 0.658 CB 1.370 74 residues pruned to eliminate duplicates Z: 26 21.697 2.095 0.666 0.434 0.880 0.600 CB 1.512 26 residues pruned to eliminate duplicates Z: 28 17.577 2.055 0.481 0.420 0.852 0.481 CB 1.418 28 residues pruned to eliminate duplicates Z: 35 24.816 1.996 0.707 0.547 0.912 0.618 CB 1.308 35 residues pruned to eliminate duplicates Z: 46 26.573 2.015 0.566 0.496 0.911 0.667 CB 1.384 46 residues pruned to eliminate duplicates Z: 29 24.600 2.065 0.568 0.612 0.964 0.429 CB 1.339 29 residues pruned to eliminate duplicates Z: 45 27.250 2.049 0.609 0.550 0.841 0.614 CB 1.411 45 residues pruned to eliminate duplicates Z: 59 34.005 2.064 0.676 0.533 0.948 0.638 CB 1.317 59 residues pruned to eliminate duplicates Z: 46 29.383 2.065 0.677 0.492 0.911 0.600 CB 1.399 46 residues pruned to eliminate duplicates Z: 55 34.356 2.111 0.742 0.563 0.907 0.593 CB 1.318 55 residues pruned to eliminate duplicates Z: 46 32.545 2.095 0.739 0.556 0.889 0.600 CB 1.419 46 residues pruned to eliminate duplicates Z: 46 33.665 2.034 0.811 0.530 0.933 0.600 CB 1.417 46 residues pruned to eliminate duplicates Z: 34 21.483 1.938 0.642 0.556 0.879 0.394 CB 1.266 34 residues pruned to eliminate duplicates Z: 61 32.287 1.998 0.726 0.535 0.967 0.700 CB 1.208 61 residues pruned to eliminate duplicates Z: 9 14.949 1.849 0.844 0.872 1.000 0.250 CA 1.130 9 residues pruned to eliminate duplicates Z: 46 30.766 2.055 0.668 0.541 0.933 0.556 CB 1.377 46 residues pruned to eliminate duplicates Z: 30 28.135 2.043 0.693 0.583 0.966 0.552 CB 1.444 30 residues pruned to eliminate duplicates Z: 68 34.294 2.018 0.568 0.543 0.955 0.612 CB 1.329 68 residues pruned to eliminate duplicates Z: 60 32.678 2.059 0.691 0.553 0.898 0.593 CB 1.291 60 residues pruned to eliminate duplicates Z: 52 31.358 2.007 0.706 0.539 0.902 0.490 CB 1.369 52 residues pruned to eliminate duplicates Z: 33 22.651 1.967 0.785 0.541 0.875 0.562 CB 1.252 33 residues pruned to eliminate duplicates Z: 46 33.382 2.053 0.788 0.536 0.911 0.667 CB 1.436 46 residues pruned to eliminate duplicates Z: 61 34.107 2.045 0.772 0.549 0.917 0.617 CB 1.264 61 residues pruned to eliminate duplicates Z: 29 26.963 1.999 0.874 0.615 0.929 0.750 CB 1.314 29 residues pruned to eliminate duplicates Z: 16 21.407 2.074 0.768 0.597 0.933 0.600 CB 1.472 16 residues pruned to eliminate duplicates Z: 30 27.824 2.031 0.650 0.576 1.000 0.414 CB 1.433 30 residues pruned to eliminate duplicates Z: 62 35.909 2.031 0.696 0.560 0.967 0.607 CB 1.302 62 residues pruned to eliminate duplicates Z: 56 34.396 2.078 0.778 0.542 0.909 0.509 CB 1.325 56 residues pruned to eliminate duplicates Z: 44 29.161 2.039 0.727 0.539 0.907 0.605 CB 1.341 44 residues pruned to eliminate duplicates Z: 27 24.901 2.011 0.660 0.639 1.000 0.538 CB 1.284 27 residues pruned to eliminate duplicates Z: 29 18.855 2.006 0.474 0.562 0.893 0.714 CB 1.271 29 residues pruned to eliminate duplicates Z: 31 23.564 2.012 0.634 0.604 0.867 0.533 CB 1.368 31 residues pruned to eliminate duplicates Z: 34 23.686 1.957 0.727 0.578 0.879 0.545 CB 1.288 34 residues pruned to eliminate duplicates Z: 37 23.120 1.989 0.789 0.552 0.861 0.583 CB 1.196 37 residues pruned to eliminate duplicates Z: 22 19.373 2.021 0.373 0.625 0.905 0.810 CB 1.496 22 residues pruned to eliminate duplicates Z: 23 22.005 2.013 0.635 0.626 0.909 0.773 CB 1.393 23 residues pruned to eliminate duplicates Z: 7 2.550 1.310 0.266 0.496 1.000 0.833 CB 0.630 7 residues pruned to eliminate duplicates Z: 24 22.311 1.937 0.692 0.590 0.913 0.609 CB 1.426 22 residues pruned to eliminate duplicates Z: 11 14.144 2.096 0.319 0.648 1.000 0.700 CB 1.409 11 residues pruned to eliminate duplicates Z: 23 22.169 2.031 0.655 0.612 0.864 0.727 CB 1.464 23 residues pruned to eliminate duplicates Z: 21 23.669 2.046 0.662 0.650 0.900 0.850 CB 1.503 21 residues pruned to eliminate duplicates Z: 22 22.753 2.045 0.642 0.680 0.905 0.571 CB 1.385 22 residues pruned to eliminate duplicates Z: 23 23.822 1.985 0.676 0.627 0.955 0.636 CB 1.420 23 residues pruned to eliminate duplicates Z: 16 17.750 1.974 0.727 0.629 0.867 0.600 CB 1.373 16 residues pruned to eliminate duplicates Z: 53 30.116 1.974 0.769 0.563 0.885 0.538 CB 1.272 53 residues pruned to eliminate duplicates Z: 17 17.281 1.829 0.777 0.592 0.875 0.562 CB 1.391 17 residues pruned to eliminate duplicates Z: 45 26.599 1.956 0.570 0.512 0.955 0.614 CB 1.352 45 residues pruned to eliminate duplicates Z: 59 27.501 1.951 0.625 0.480 0.879 0.500 CB 1.322 32 residues pruned to eliminate duplicates Z: 7 7.939 1.689 0.414 0.514 1.000 0.500 N 1.338 7 residues pruned to eliminate duplicates Z: 21 15.937 1.968 0.423 0.454 0.900 0.550 CB 1.482 21 residues pruned to eliminate duplicates Z: 28 20.292 1.986 0.561 0.453 0.926 0.519 CB 1.428 28 residues pruned to eliminate duplicates Z: 28 23.584 1.974 0.693 0.476 0.963 0.593 CB 1.445 28 residues pruned to eliminate duplicates Z: 7 4.016 1.880 0.567 0.294 0.500 0.000 CB 1.402 7 residues pruned to eliminate duplicates Z: 23 18.312 1.957 0.710 0.496 0.909 0.727 CB 1.289 23 residues pruned to eliminate duplicates Z: 19 15.968 1.886 0.664 0.442 0.889 0.667 CB 1.432 19 residues pruned to eliminate duplicates Z: 16 17.709 2.040 0.547 0.489 0.933 0.800 CB 1.569 16 residues pruned to eliminate duplicates Z: 21 18.151 1.979 0.683 0.487 0.850 0.600 CB 1.453 21 residues pruned to eliminate duplicates Z: 23 21.184 1.941 0.772 0.453 0.909 0.682 CB 1.516 23 residues pruned to eliminate duplicates Z: 22 19.500 2.013 0.602 0.466 0.905 0.714 CB 1.511 22 residues pruned to eliminate duplicates Z: 17 17.008 2.029 0.661 0.491 0.875 0.625 CB 1.455 17 residues pruned to eliminate duplicates Z: 45 23.134 1.950 0.478 0.499 0.864 0.636 CB 1.403 45 residues pruned to eliminate duplicates Z: 28 19.467 1.935 0.610 0.474 0.889 0.630 CB 1.388 28 residues pruned to eliminate duplicates Z: 23 20.621 1.945 0.551 0.473 1.000 0.682 CB 1.498 23 residues pruned to eliminate duplicates Z: 22 22.091 2.006 0.646 0.535 0.952 0.667 CB 1.482 22 residues pruned to eliminate duplicates Z: 25 18.500 1.892 0.518 0.485 0.958 0.750 CB 1.393 25 residues pruned to eliminate duplicates Z: 22 18.490 1.979 0.569 0.488 0.952 0.571 CB 1.380 22 residues pruned to eliminate duplicates Z: 26 17.338 1.825 0.620 0.438 0.920 0.680 CB 1.359 24 residues pruned to eliminate duplicates 221 residues left after pruning, divided into chains as follows: A: 13 B: 7 C: 88 D: 113 CC for partial structure against native data = 38.15 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.405, Connect. = 0.691 for dens.mod. cycle 1 = 0.300, Contrast = 0.459, Connect. = 0.714 for dens.mod. cycle 2 = 0.300, Contrast = 0.545, Connect. = 0.748 for dens.mod. cycle 3 = 0.300, Contrast = 0.552, Connect. = 0.750 for dens.mod. cycle 4 = 0.300, Contrast = 0.560, Connect. = 0.753 for dens.mod. cycle 5 = 0.300, Contrast = 0.564, Connect. = 0.756 for dens.mod. cycle 6 = 0.300, Contrast = 0.568, Connect. = 0.758 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.759 for dens.mod. cycle 8 = 0.300, Contrast = 0.571, Connect. = 0.760 for dens.mod. cycle 9 = 0.300, Contrast = 0.571, Connect. = 0.761 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1228 peaks > 0.5 sigma used to seed fragment search Space for about 311 unique residues taking solvent into account 294 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 34 23.868 2.107 0.665 0.476 0.879 0.606 CB 1.382 B: 23 16.988 1.880 0.702 0.408 0.909 0.591 CB 1.372 C: 24 19.787 1.989 0.521 0.562 0.870 0.609 CB 1.477 D: 22 36.036 2.277 0.909 0.658 0.952 0.667 CA 1.640 E: 44 31.222 2.069 0.810 0.569 0.930 0.628 CB 1.278 25 residues pruned to eliminate duplicates F: 10 23.930 2.189 0.658 0.900 1.000 0.889 CA 1.570 10 residues pruned to eliminate duplicates G: 11 20.494 2.035 0.530 0.857 1.000 0.700 CA 1.534 11 residues pruned to eliminate duplicates H: 10 18.106 2.157 0.356 0.855 1.000 0.667 CA 1.523 10 residues pruned to eliminate duplicates I: 11 20.727 2.058 0.536 0.865 1.000 0.700 CA 1.519 11 residues pruned to eliminate duplicates J: 15 21.362 2.204 0.713 0.531 0.929 0.714 CB 1.579 15 residues pruned to eliminate duplicates K: 33 21.493 2.007 0.641 0.521 0.938 0.688 CB 1.206 26 residues pruned to eliminate duplicates L: 11 18.250 2.042 0.302 0.870 1.000 0.800 CA 1.583 10 residues pruned to eliminate duplicates M: 10 19.907 2.246 0.414 0.887 1.000 0.778 CA 1.507 10 residues pruned to eliminate duplicates N: 10 23.790 2.207 0.655 0.907 1.000 0.889 CA 1.544 10 residues pruned to eliminate duplicates O: 11 15.697 2.020 0.294 0.898 1.000 0.700 CA 1.359 P: 33 32.464 2.067 0.907 0.556 0.938 0.688 CA 1.470 11 residues pruned to eliminate duplicates Q: 6 3.115 1.575 -0.299 0.756 1.000 0.800 CA 1.005 R: 36 28.990 2.058 0.708 0.541 0.914 0.771 CA 1.465 28 residues pruned to eliminate duplicates S: 43 36.721 2.065 0.908 0.516 0.976 0.714 CA 1.450 39 residues pruned to eliminate duplicates T: 25 18.380 1.822 0.749 0.439 0.958 0.625 CB 1.308 23 residues pruned to eliminate duplicates U: 11 12.886 2.075 0.384 0.594 0.900 0.600 CB 1.441 11 residues pruned to eliminate duplicates V: 61 33.931 2.051 0.687 0.586 0.950 0.683 CB 1.226 60 residues pruned to eliminate duplicates W: 8 5.748 1.807 0.590 0.335 0.714 0.571 CB 1.269 8 residues pruned to eliminate duplicates X: 21 15.628 1.935 0.189 0.660 0.900 0.750 CB 1.454 Y: 16 20.666 2.009 0.640 0.545 1.000 0.733 CB 1.550 6 residues pruned to eliminate duplicates Z: 9 15.678 1.927 0.826 0.909 1.000 0.625 CB 1.117 9 residues pruned to eliminate duplicates Z: 29 21.975 1.948 0.692 0.489 0.929 0.571 CB 1.373 16 residues pruned to eliminate duplicates Z: 18 20.076 2.018 0.945 0.687 0.941 0.647 CB 1.110 18 residues pruned to eliminate duplicates Z: 46 36.268 2.120 0.710 0.569 0.933 0.711 CA 1.494 46 residues pruned to eliminate duplicates Z: 19 18.744 2.119 0.527 0.492 0.944 0.667 CA 1.458 15 residues pruned to eliminate duplicates Z: 12 15.229 1.896 0.478 0.892 1.000 0.818 CA 1.177 12 residues pruned to eliminate duplicates Z: 10 11.328 1.833 0.234 0.847 0.889 0.778 CB 1.395 10 residues pruned to eliminate duplicates Z: 34 31.243 2.085 0.721 0.551 0.939 0.727 CA 1.535 34 residues pruned to eliminate duplicates Z: 19 14.421 1.977 0.405 0.541 0.833 0.722 CB 1.410 19 residues pruned to eliminate duplicates Z: 44 27.622 2.033 0.636 0.520 0.907 0.581 CB 1.369 44 residues pruned to eliminate duplicates Z: 23 19.325 1.983 0.590 0.458 0.909 0.636 CB 1.501 22 residues pruned to eliminate duplicates Z: 10 20.054 2.092 0.405 0.912 1.000 0.667 CA 1.610 10 residues pruned to eliminate duplicates Z: 11 15.601 1.980 0.498 0.850 0.900 0.800 CA 1.369 11 residues pruned to eliminate duplicates Z: 34 19.583 1.812 0.784 0.457 0.939 0.636 CB 1.172 25 residues pruned to eliminate duplicates Z: 12 12.308 1.815 0.193 0.856 1.000 0.818 CB 1.264 12 residues pruned to eliminate duplicates Z: 10 12.784 2.016 0.367 0.860 0.889 0.556 CB 1.279 10 residues pruned to eliminate duplicates Z: 22 21.045 1.998 0.592 0.504 0.952 0.619 CB 1.510 23 residues pruned to eliminate duplicates Z: 68 44.618 2.065 0.641 0.594 0.955 0.687 CA 1.538 66 residues pruned to eliminate duplicates Z: 24 25.416 2.173 0.797 0.521 0.826 0.565 CA 1.608 24 residues pruned to eliminate duplicates Z: 35 28.289 1.989 0.697 0.532 0.971 0.824 CB 1.435 35 residues pruned to eliminate duplicates Z: 27 21.681 2.003 0.570 0.524 0.923 0.654 CB 1.430 27 residues pruned to eliminate duplicates Z: 22 19.034 1.949 0.686 0.507 0.905 0.762 CB 1.388 22 residues pruned to eliminate duplicates Z: 11 20.557 2.001 0.811 0.832 0.900 0.600 CA 1.497 11 residues pruned to eliminate duplicates Z: 68 42.715 2.034 0.672 0.579 0.955 0.746 CA 1.489 68 residues pruned to eliminate duplicates Z: 22 23.550 1.935 0.961 0.474 0.952 0.619 CB 1.460 22 residues pruned to eliminate duplicates Z: 9 18.044 2.104 0.421 0.902 1.000 0.750 CA 1.522 9 residues pruned to eliminate duplicates Z: 11 14.078 1.872 0.129 0.836 1.000 0.700 CA 1.576 11 residues pruned to eliminate duplicates Z: 27 23.439 2.120 0.550 0.510 0.923 0.692 CB 1.501 27 residues pruned to eliminate duplicates Z: 29 20.865 1.968 0.712 0.602 0.929 0.607 CB 1.143 29 residues pruned to eliminate duplicates Z: 15 21.812 2.115 0.737 0.554 0.929 0.571 CB 1.622 15 residues pruned to eliminate duplicates Z: 11 19.556 1.891 0.662 0.901 1.000 0.600 CB 1.405 11 residues pruned to eliminate duplicates Z: 44 30.768 2.104 0.677 0.565 0.930 0.581 CB 1.342 44 residues pruned to eliminate duplicates Z: 23 25.846 2.128 0.636 0.551 1.000 0.727 CA 1.507 23 residues pruned to eliminate duplicates Z: 44 29.986 2.072 0.775 0.573 0.907 0.581 CB 1.278 44 residues pruned to eliminate duplicates Z: 9 13.276 1.876 0.644 0.677 0.875 0.750 CA 1.478 9 residues pruned to eliminate duplicates Z: 47 38.307 2.098 0.790 0.567 0.935 0.652 CA 1.507 53 residues pruned to eliminate duplicates Z: 56 40.033 2.088 0.627 0.582 0.982 0.673 CA 1.496 56 residues pruned to eliminate duplicates Z: 11 18.342 2.054 0.539 0.820 1.000 0.600 CA 1.391 11 residues pruned to eliminate duplicates Z: 6 2.934 1.495 -0.246 0.611 1.000 0.600 CB 1.048 6 residues pruned to eliminate duplicates Z: 24 24.325 2.144 0.608 0.610 0.957 0.783 CA 1.385 24 residues pruned to eliminate duplicates Z: 46 37.834 2.064 0.745 0.554 0.956 0.756 CA 1.555 46 residues pruned to eliminate duplicates Z: 28 17.910 1.977 0.620 0.515 0.852 0.593 CB 1.244 28 residues pruned to eliminate duplicates Z: 26 21.718 1.834 0.905 0.482 1.000 0.680 CB 1.266 28 residues pruned to eliminate duplicates Z: 49 25.452 1.902 0.566 0.495 0.917 0.562 CB 1.352 49 residues pruned to eliminate duplicates Z: 23 17.021 1.922 0.452 0.629 0.909 0.864 CB 1.267 23 residues pruned to eliminate duplicates Z: 24 17.332 1.908 0.464 0.464 0.913 0.609 CB 1.470 24 residues pruned to eliminate duplicates Z: 9 14.120 1.856 0.921 0.505 0.875 0.750 CA 1.592 9 residues pruned to eliminate duplicates Z: 6 9.885 1.789 0.523 0.688 1.000 0.800 N 1.365 6 residues pruned to eliminate duplicates Z: 31 26.943 2.086 0.743 0.592 1.000 0.667 CB 1.239 31 residues pruned to eliminate duplicates Z: 34 20.481 2.017 0.580 0.523 0.909 0.667 CB 1.203 34 residues pruned to eliminate duplicates Z: 9 16.440 1.897 1.128 0.901 1.000 0.750 CB 1.028 9 residues pruned to eliminate duplicates Z: 55 37.080 2.073 0.852 0.567 0.963 0.667 CB 1.280 54 residues pruned to eliminate duplicates Z: 11 13.801 1.939 0.553 0.747 0.900 0.500 CA 1.291 11 residues pruned to eliminate duplicates Z: 14 12.031 2.008 0.447 0.439 0.846 0.538 CB 1.445 14 residues pruned to eliminate duplicates Z: 11 19.990 1.980 0.450 0.893 1.000 0.700 CB 1.582 11 residues pruned to eliminate duplicates Z: 47 32.828 2.096 0.644 0.545 0.891 0.609 CA 1.508 47 residues pruned to eliminate duplicates Z: 12 20.583 1.932 0.815 0.869 0.909 0.636 CB 1.422 12 residues pruned to eliminate duplicates Z: 11 14.701 1.964 0.302 0.904 1.000 1.000 CA 1.294 11 residues pruned to eliminate duplicates Z: 64 39.138 2.019 0.626 0.574 0.952 0.683 CB 1.469 64 residues pruned to eliminate duplicates Z: 11 11.851 1.884 -0.005 0.874 1.000 0.800 CB 1.454 11 residues pruned to eliminate duplicates Z: 61 34.030 2.066 0.727 0.555 0.917 0.650 CB 1.273 61 residues pruned to eliminate duplicates Z: 6 3.791 1.516 0.617 0.486 0.600 0.600 N 1.169 Z: 10 18.707 2.145 0.486 0.893 1.000 0.778 CA 1.405 10 residues pruned to eliminate duplicates Z: 8 14.285 2.082 0.438 0.672 1.000 0.857 CA 1.538 9 residues pruned to eliminate duplicates Z: 10 6.283 1.661 0.203 0.543 1.000 0.667 CB 1.004 Z: 23 22.239 2.014 0.717 0.498 0.909 0.500 CB 1.512 23 residues pruned to eliminate duplicates Z: 11 12.882 1.848 0.195 0.851 1.000 0.800 CB 1.365 11 residues pruned to eliminate duplicates Z: 31 26.155 2.070 0.685 0.584 1.000 0.567 CB 1.263 31 residues pruned to eliminate duplicates Z: 8 8.137 1.840 0.631 0.325 1.000 0.571 CB 1.242 6 residues pruned to eliminate duplicates Z: 9 15.014 1.962 0.907 0.894 1.000 0.750 CB 1.018 9 residues pruned to eliminate duplicates Z: 15 24.193 2.113 0.911 0.575 0.929 0.714 CB 1.605 15 residues pruned to eliminate duplicates Z: 9 7.727 1.818 0.395 0.267 1.000 0.500 CB 1.405 Z: 30 32.263 2.081 0.753 0.633 0.966 0.724 CA 1.502 30 residues pruned to eliminate duplicates Z: 44 30.153 2.047 0.620 0.510 0.953 0.651 CA 1.439 44 residues pruned to eliminate duplicates Z: 10 21.748 2.089 0.705 0.919 1.000 0.556 CA 1.434 10 residues pruned to eliminate duplicates Z: 12 16.054 1.859 0.735 0.851 0.909 0.545 CA 1.222 12 residues pruned to eliminate duplicates Z: 45 34.807 2.011 0.732 0.567 0.977 0.705 CB 1.445 45 residues pruned to eliminate duplicates Z: 23 25.583 2.158 0.795 0.608 0.909 0.864 CA 1.399 23 residues pruned to eliminate duplicates Z: 12 25.675 2.194 0.841 0.667 1.000 0.818 CB 1.641 12 residues pruned to eliminate duplicates Z: 34 19.805 2.023 0.520 0.537 0.848 0.606 CB 1.274 34 residues pruned to eliminate duplicates Z: 23 21.380 1.980 0.723 0.480 0.909 0.545 CB 1.500 23 residues pruned to eliminate duplicates Z: 29 24.965 1.994 0.641 0.532 0.964 0.643 CB 1.449 30 residues pruned to eliminate duplicates Z: 47 33.824 2.082 0.687 0.566 0.891 0.696 CA 1.495 47 residues pruned to eliminate duplicates Z: 10 8.720 1.728 -0.007 0.667 1.000 0.778 CB 1.452 8 residues pruned to eliminate duplicates Z: 8 4.029 1.615 0.062 0.376 0.857 0.429 N 1.183 8 residues pruned to eliminate duplicates Z: 10 3.957 1.714 0.022 0.308 0.778 0.556 CA 1.198 Z: 10 7.335 1.628 0.353 0.463 0.889 0.667 C 1.297 Z: 38 25.041 1.945 0.788 0.483 0.892 0.649 CB 1.351 70 residues pruned to eliminate duplicates Z: 11 17.097 1.787 0.518 0.851 1.000 0.500 CB 1.476 11 residues pruned to eliminate duplicates Z: 10 11.795 1.961 0.594 0.546 0.778 0.556 CB 1.547 10 residues pruned to eliminate duplicates Z: 12 19.227 1.940 0.789 0.886 1.000 0.727 CA 1.205 12 residues pruned to eliminate duplicates Z: 6 7.454 1.695 0.421 0.578 1.000 0.800 C 1.284 Z: 10 12.668 1.952 0.377 0.806 1.000 0.444 CA 1.203 10 residues pruned to eliminate duplicates Z: 12 12.854 1.823 0.258 0.884 1.000 0.545 CB 1.221 12 residues pruned to eliminate duplicates Z: 21 14.592 1.883 0.209 0.604 0.900 0.700 CB 1.443 21 residues pruned to eliminate duplicates Z: 11 13.928 1.949 0.438 0.901 1.000 1.000 CA 1.122 11 residues pruned to eliminate duplicates Z: 8 11.544 2.119 0.293 0.897 1.000 0.571 CB 1.140 8 residues pruned to eliminate duplicates Z: 42 33.039 2.110 0.651 0.547 0.927 0.610 CA 1.527 42 residues pruned to eliminate duplicates Z: 10 22.453 2.226 0.563 0.863 1.000 0.889 CA 1.578 11 residues pruned to eliminate duplicates Z: 32 31.130 2.079 0.700 0.580 0.968 0.613 CA 1.513 32 residues pruned to eliminate duplicates Z: 11 6.506 2.036 0.429 0.640 0.900 0.700 CB 0.689 11 residues pruned to eliminate duplicates Z: 10 16.211 1.908 0.971 0.905 1.000 0.889 CB 1.023 10 residues pruned to eliminate duplicates Z: 10 16.854 1.961 0.492 0.915 1.000 1.000 CA 1.358 10 residues pruned to eliminate duplicates Z: 24 20.415 1.905 0.730 0.583 0.870 0.609 CB 1.372 25 residues pruned to eliminate duplicates Z: 22 18.541 2.018 0.492 0.609 0.857 0.667 CB 1.414 22 residues pruned to eliminate duplicates Z: 32 23.747 2.066 0.651 0.564 1.000 0.581 CB 1.175 32 residues pruned to eliminate duplicates Z: 11 21.167 2.163 0.695 0.719 0.900 0.700 CA 1.665 11 residues pruned to eliminate duplicates Z: 24 29.322 2.101 0.869 0.580 0.957 0.783 CA 1.508 24 residues pruned to eliminate duplicates Z: 9 8.930 1.641 0.624 0.653 1.000 0.625 CB 1.027 Z: 11 11.940 2.040 0.448 0.567 0.800 0.600 CB 1.498 11 residues pruned to eliminate duplicates Z: 18 13.542 1.812 0.540 0.436 0.941 0.647 CB 1.336 21 residues pruned to eliminate duplicates Z: 13 10.364 1.720 0.715 0.526 0.917 0.667 CB 1.078 13 residues pruned to eliminate duplicates Z: 31 28.450 2.040 0.603 0.605 0.967 0.800 CA 1.488 31 residues pruned to eliminate duplicates Z: 24 26.858 2.195 0.687 0.555 0.957 0.696 CA 1.499 24 residues pruned to eliminate duplicates Z: 10 12.012 1.866 0.426 0.844 1.000 0.667 CB 1.120 10 residues pruned to eliminate duplicates Z: 6 6.888 1.891 0.242 0.673 0.800 0.600 CB 1.398 Z: 6 6.200 1.717 0.119 0.649 1.000 0.600 CB 1.255 Z: 27 23.766 1.910 0.518 0.606 1.000 0.769 CB 1.454 27 residues pruned to eliminate duplicates Z: 13 9.301 1.847 0.282 0.503 0.917 0.917 CB 1.233 14 residues pruned to eliminate duplicates Z: 31 19.195 2.028 0.563 0.529 0.933 0.733 CB 1.152 31 residues pruned to eliminate duplicates Z: 10 12.176 1.749 0.281 0.778 1.000 0.778 CA 1.418 10 residues pruned to eliminate duplicates Z: 11 16.494 1.981 0.519 0.906 1.000 0.800 CA 1.232 11 residues pruned to eliminate duplicates Z: 116 47.862 2.000 0.698 0.548 0.939 0.617 CB 1.336 116 residues pruned to eliminate duplicates Z: 11 17.364 1.964 0.780 0.815 0.900 0.400 CA 1.327 11 residues pruned to eliminate duplicates Z: 6 6.180 1.525 0.362 0.771 1.000 1.000 O 1.047 6 residues pruned to eliminate duplicates Z: 28 23.530 2.029 0.637 0.624 0.963 0.704 CB 1.259 28 residues pruned to eliminate duplicates Z: 46 31.457 2.077 0.515 0.583 0.956 0.733 CA 1.440 46 residues pruned to eliminate duplicates Z: 8 6.271 1.754 0.612 0.276 0.857 0.286 CB 1.260 8 residues pruned to eliminate duplicates Z: 9 17.646 1.994 0.605 0.707 1.000 0.875 CA 1.615 9 residues pruned to eliminate duplicates Z: 14 18.171 2.110 0.684 0.444 1.000 0.615 CB 1.503 Z: 36 25.517 1.944 0.446 0.627 0.943 0.714 CA 1.444 36 residues pruned to eliminate duplicates Z: 12 13.054 1.901 0.471 0.644 1.000 0.636 CB 1.231 12 residues pruned to eliminate duplicates Z: 20 17.121 1.928 0.893 0.402 0.947 0.579 CB 1.259 16 residues pruned to eliminate duplicates Z: 9 9.418 1.831 0.411 0.881 1.000 0.875 CA 0.933 9 residues pruned to eliminate duplicates Z: 6 2.799 1.514 0.141 0.366 0.800 0.600 N 1.046 Z: 10 6.943 1.733 0.533 0.457 0.778 0.667 N 1.171 Z: 20 20.794 2.028 0.632 0.617 0.947 0.737 CA 1.362 20 residues pruned to eliminate duplicates Z: 10 16.683 1.904 0.391 0.896 1.000 0.778 CA 1.505 10 residues pruned to eliminate duplicates Z: 6 4.317 1.713 -0.061 0.796 1.000 0.800 CA 0.926 6 residues pruned to eliminate duplicates Z: 16 14.108 1.871 0.642 0.631 0.933 0.867 CB 1.123 16 residues pruned to eliminate duplicates Z: 8 4.041 1.586 0.399 0.460 0.714 0.286 CB 1.004 Z: 11 9.766 1.988 0.344 0.625 0.800 0.800 CB 1.284 11 residues pruned to eliminate duplicates Z: 10 15.605 2.056 0.740 0.798 0.778 0.333 CB 1.440 10 residues pruned to eliminate duplicates Z: 7 3.271 1.691 0.050 0.495 0.667 0.500 C 1.133 6 residues pruned to eliminate duplicates Z: 27 31.898 2.085 0.845 0.579 1.000 0.808 CA 1.507 27 residues pruned to eliminate duplicates Z: 19 21.240 1.939 0.458 0.725 1.000 0.778 CB 1.446 19 residues pruned to eliminate duplicates Z: 51 25.375 1.960 0.553 0.496 0.880 0.640 CB 1.345 34 residues pruned to eliminate duplicates Z: 10 8.864 1.833 0.285 0.786 0.889 0.778 CB 1.098 10 residues pruned to eliminate duplicates Z: 7 8.780 1.866 0.690 0.679 0.833 0.833 CB 1.156 Z: 8 12.937 2.108 0.565 0.902 1.000 0.429 CB 1.057 Z: 24 30.406 2.198 0.944 0.570 0.870 0.739 CA 1.595 24 residues pruned to eliminate duplicates Z: 54 44.209 2.182 0.862 0.538 0.943 0.717 CA 1.526 54 residues pruned to eliminate duplicates Z: 7 3.469 1.333 0.145 0.453 1.000 0.500 CB 0.974 Z: 18 12.628 1.888 0.569 0.645 1.000 0.824 CB 0.903 18 residues pruned to eliminate duplicates Z: 16 19.706 2.071 0.857 0.502 0.867 0.800 CB 1.524 16 residues pruned to eliminate duplicates Z: 44 33.184 2.040 0.829 0.532 0.930 0.605 CA 1.412 44 residues pruned to eliminate duplicates Z: 6 9.074 2.134 0.077 0.879 1.000 1.000 CA 1.281 6 residues pruned to eliminate duplicates Z: 15 12.289 1.802 0.446 0.603 1.000 0.857 CB 1.143 15 residues pruned to eliminate duplicates Z: 46 28.258 1.935 0.727 0.561 0.867 0.600 CB 1.371 46 residues pruned to eliminate duplicates Z: 9 4.809 1.609 0.555 0.351 0.875 0.750 CB 0.912 Z: 11 22.872 2.268 0.838 0.570 1.000 0.800 CB 1.621 11 residues pruned to eliminate duplicates Z: 23 20.056 1.894 0.469 0.662 0.955 0.682 CA 1.386 23 residues pruned to eliminate duplicates Z: 6 4.460 1.529 0.333 0.313 1.000 0.200 CA 1.204 6 residues pruned to eliminate duplicates Z: 31 23.515 2.001 0.766 0.576 0.900 0.633 CB 1.255 31 residues pruned to eliminate duplicates Z: 12 13.357 1.976 0.558 0.568 0.909 0.727 CA 1.348 12 residues pruned to eliminate duplicates Z: 12 12.554 1.780 0.537 0.483 1.000 0.909 CA 1.408 12 residues pruned to eliminate duplicates Z: 11 16.349 2.013 0.637 0.888 0.900 0.600 CA 1.255 11 residues pruned to eliminate duplicates Z: 40 32.834 2.103 0.696 0.546 0.974 0.667 CA 1.446 40 residues pruned to eliminate duplicates Z: 33 23.268 2.054 0.669 0.548 0.938 0.625 CB 1.222 33 residues pruned to eliminate duplicates Z: 10 11.005 1.890 0.304 0.872 0.889 0.667 CB 1.221 18 residues pruned to eliminate duplicates Z: 10 24.470 2.076 0.885 0.905 1.000 0.667 CB 1.484 10 residues pruned to eliminate duplicates Z: 52 26.407 1.955 0.567 0.542 0.922 0.627 CB 1.257 52 residues pruned to eliminate duplicates Z: 8 4.427 1.455 0.227 0.601 1.000 0.571 CB 0.851 7 residues pruned to eliminate duplicates Z: 8 4.681 1.751 -0.216 0.729 1.000 0.571 CB 1.049 6 residues pruned to eliminate duplicates Z: 13 11.851 1.951 0.548 0.515 0.917 0.500 CB 1.217 13 residues pruned to eliminate duplicates Z: 14 23.518 2.044 0.678 0.676 1.000 0.923 CA 1.617 14 residues pruned to eliminate duplicates Z: 30 18.746 1.760 0.711 0.445 0.931 0.621 CB 1.313 26 residues pruned to eliminate duplicates Z: 9 10.862 1.860 0.524 0.521 1.000 0.750 CA 1.327 9 residues pruned to eliminate duplicates Z: 15 10.185 1.529 0.514 0.602 1.000 0.714 CA 1.067 15 residues pruned to eliminate duplicates Z: 22 19.143 1.919 0.802 0.500 0.857 0.714 CB 1.409 22 residues pruned to eliminate duplicates Z: 8 5.112 1.677 0.299 0.405 0.714 0.571 N 1.373 Z: 7 4.575 1.719 0.281 0.869 0.833 0.833 CB 0.744 7 residues pruned to eliminate duplicates Z: 12 11.502 1.997 0.618 0.539 0.727 0.455 CB 1.420 12 residues pruned to eliminate duplicates 6 1.210 1.050 0.278 0.488 0.800 0.600 N 0.510 ? Z: 13 15.661 1.831 0.851 0.615 0.917 0.750 CA 1.305 13 residues pruned to eliminate duplicates Z: 12 16.464 2.046 0.655 0.554 0.909 0.727 CA 1.531 12 residues pruned to eliminate duplicates Z: 9 4.088 1.406 0.422 0.585 0.750 0.750 CB 0.888 Z: 24 21.900 2.170 0.490 0.542 0.913 0.696 CA 1.485 24 residues pruned to eliminate duplicates Z: 22 21.772 2.020 0.535 0.519 0.905 0.619 N 1.662 22 residues pruned to eliminate duplicates Z: 27 20.616 2.049 0.709 0.488 0.846 0.577 CA 1.382 27 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.336 1.433 0.218 0.534 0.800 0.600 CA 1.034 5 residues pruned to eliminate duplicates Z: 7 3.459 1.531 0.844 0.253 0.667 0.333 CA 0.996 Z: 12 12.172 1.829 0.025 0.830 1.000 0.727 CA 1.472 11 residues pruned to eliminate duplicates Z: 12 10.976 1.874 -0.017 0.818 1.000 0.545 CB 1.363 12 residues pruned to eliminate duplicates Z: 37 31.354 2.021 0.599 0.587 1.000 0.528 CA 1.488 37 residues pruned to eliminate duplicates Z: 12 12.288 1.896 0.241 0.777 0.909 0.636 CB 1.356 12 residues pruned to eliminate duplicates Z: 12 11.844 1.894 0.172 0.775 0.909 0.636 CB 1.388 12 residues pruned to eliminate duplicates Z: 62 37.675 2.053 0.598 0.548 0.951 0.623 CA 1.475 62 residues pruned to eliminate duplicates Z: 43 25.185 1.981 0.402 0.517 0.952 0.548 CA 1.444 43 residues pruned to eliminate duplicates Z: 22 18.991 1.955 0.315 0.614 1.000 0.714 CB 1.446 22 residues pruned to eliminate duplicates Z: 21 17.633 1.934 0.338 0.620 1.000 0.700 CB 1.360 22 residues pruned to eliminate duplicates Z: 13 13.189 1.828 0.154 0.681 1.000 0.500 CB 1.528 13 residues pruned to eliminate duplicates Z: 22 18.981 1.980 0.255 0.663 0.952 0.714 CB 1.505 22 residues pruned to eliminate duplicates Z: 68 43.215 2.073 0.569 0.584 0.970 0.731 CA 1.543 68 residues pruned to eliminate duplicates Z: 18 13.463 1.990 0.392 0.485 0.882 0.706 CB 1.355 18 residues pruned to eliminate duplicates Z: 19 16.433 1.985 0.478 0.530 0.944 0.611 CB 1.357 19 residues pruned to eliminate duplicates Z: 58 43.487 2.104 0.755 0.575 0.965 0.667 CA 1.504 58 residues pruned to eliminate duplicates Z: 11 9.893 1.985 0.561 0.446 0.800 0.700 CB 1.334 11 residues pruned to eliminate duplicates Z: 10 16.498 2.139 0.588 0.647 1.000 0.667 CB 1.412 10 residues pruned to eliminate duplicates Z: 21 20.718 2.003 0.432 0.622 1.000 0.700 CB 1.440 21 residues pruned to eliminate duplicates Z: 38 27.855 2.021 0.452 0.582 0.973 0.649 CA 1.482 38 residues pruned to eliminate duplicates Z: 55 37.698 2.100 0.715 0.532 0.944 0.611 CA 1.461 55 residues pruned to eliminate duplicates Z: 68 43.474 2.077 0.570 0.602 0.970 0.746 CA 1.524 68 residues pruned to eliminate duplicates Z: 28 24.957 2.139 0.778 0.487 0.926 0.556 CA 1.383 28 residues pruned to eliminate duplicates Z: 43 36.805 2.116 0.794 0.565 0.929 0.690 CA 1.513 43 residues pruned to eliminate duplicates Z: 12 16.058 2.176 0.474 0.667 0.909 0.727 CA 1.423 12 residues pruned to eliminate duplicates Z: 16 17.695 2.086 0.603 0.569 0.933 0.667 CA 1.370 16 residues pruned to eliminate duplicates Z: 64 38.385 2.067 0.475 0.607 0.952 0.714 CA 1.504 64 residues pruned to eliminate duplicates Z: 45 41.020 2.115 0.817 0.596 0.977 0.750 CA 1.502 45 residues pruned to eliminate duplicates Z: 17 22.031 2.133 0.903 0.516 0.875 0.562 CA 1.527 17 residues pruned to eliminate duplicates Z: 42 34.243 2.094 0.719 0.523 0.951 0.659 CA 1.527 42 residues pruned to eliminate duplicates Z: 45 40.825 2.142 0.703 0.610 0.977 0.705 CA 1.554 45 residues pruned to eliminate duplicates Z: 42 36.105 2.078 0.822 0.575 0.927 0.732 CA 1.495 42 residues pruned to eliminate duplicates Z: 46 39.321 2.113 0.775 0.588 0.956 0.711 CA 1.504 46 residues pruned to eliminate duplicates Z: 18 15.951 2.030 0.673 0.480 0.882 0.588 CA 1.317 18 residues pruned to eliminate duplicates Z: 49 35.808 2.060 0.732 0.573 0.938 0.729 CA 1.441 49 residues pruned to eliminate duplicates Z: 20 19.587 2.082 0.760 0.481 0.895 0.737 CA 1.397 20 residues pruned to eliminate duplicates Z: 46 37.748 2.067 0.762 0.566 0.956 0.733 CA 1.516 46 residues pruned to eliminate duplicates Z: 40 35.468 2.130 0.742 0.555 0.949 0.692 CA 1.529 40 residues pruned to eliminate duplicates Z: 64 42.241 2.074 0.690 0.572 0.937 0.698 CA 1.512 64 residues pruned to eliminate duplicates Z: 44 39.187 2.126 0.755 0.583 0.953 0.651 CA 1.551 44 residues pruned to eliminate duplicates Z: 44 38.494 2.124 0.813 0.567 0.953 0.744 CA 1.499 44 residues pruned to eliminate duplicates Z: 35 32.382 2.056 0.801 0.541 0.971 0.706 CA 1.484 35 residues pruned to eliminate duplicates Z: 45 37.011 2.136 0.744 0.580 0.932 0.727 CA 1.489 45 residues pruned to eliminate duplicates Z: 67 36.374 2.010 0.521 0.571 0.939 0.682 CA 1.455 67 residues pruned to eliminate duplicates Z: 34 30.499 2.019 0.746 0.557 0.970 0.788 CA 1.470 34 residues pruned to eliminate duplicates Z: 30 36.135 2.110 0.808 0.648 0.966 0.759 CA 1.587 30 residues pruned to eliminate duplicates Z: 35 32.202 2.059 0.782 0.520 0.971 0.706 CA 1.521 35 residues pruned to eliminate duplicates Z: 28 26.033 2.090 0.669 0.536 0.963 0.741 CA 1.441 28 residues pruned to eliminate duplicates Z: 42 37.514 2.115 0.782 0.546 0.976 0.756 CA 1.524 42 residues pruned to eliminate duplicates Z: 46 39.138 2.096 0.915 0.560 0.911 0.733 CA 1.505 46 residues pruned to eliminate duplicates Z: 43 32.132 2.050 0.747 0.559 0.905 0.690 CA 1.445 43 residues pruned to eliminate duplicates Z: 46 39.481 2.110 0.806 0.563 0.933 0.711 CA 1.556 46 residues pruned to eliminate duplicates Z: 46 41.021 2.125 0.835 0.572 0.978 0.711 CA 1.496 46 residues pruned to eliminate duplicates Z: 34 32.838 2.094 0.787 0.551 0.939 0.758 CB 1.547 34 residues pruned to eliminate duplicates Z: 53 36.739 2.096 0.689 0.532 0.942 0.635 CA 1.479 53 residues pruned to eliminate duplicates Z: 68 45.985 2.053 0.639 0.610 0.985 0.627 CB 1.527 68 residues pruned to eliminate duplicates Z: 68 43.084 2.084 0.606 0.581 0.955 0.687 CA 1.524 68 residues pruned to eliminate duplicates Z: 47 35.067 2.114 0.695 0.572 0.913 0.696 CA 1.475 47 residues pruned to eliminate duplicates Z: 31 34.953 2.095 0.820 0.617 0.967 0.667 CA 1.550 31 residues pruned to eliminate duplicates Z: 33 36.678 2.137 0.833 0.563 0.969 0.625 CA 1.608 33 residues pruned to eliminate duplicates Z: 33 32.540 2.097 0.764 0.572 0.969 0.844 CA 1.498 33 residues pruned to eliminate duplicates Z: 46 37.131 2.089 0.795 0.563 0.933 0.644 CA 1.488 46 residues pruned to eliminate duplicates Z: 33 28.674 2.082 0.705 0.542 0.906 0.688 CA 1.512 33 residues pruned to eliminate duplicates Z: 33 31.017 2.073 0.676 0.561 0.969 0.656 CA 1.536 33 residues pruned to eliminate duplicates Z: 30 33.296 2.108 0.747 0.606 1.000 0.897 CA 1.519 30 residues pruned to eliminate duplicates Z: 53 42.071 2.141 0.694 0.596 0.942 0.750 CA 1.558 53 residues pruned to eliminate duplicates Z: 38 29.145 2.099 0.716 0.532 0.919 0.730 CA 1.404 38 residues pruned to eliminate duplicates Z: 27 28.598 2.193 0.699 0.546 0.923 0.692 CA 1.559 27 residues pruned to eliminate duplicates Z: 22 28.868 2.282 0.703 0.589 0.905 0.714 CA 1.646 22 residues pruned to eliminate duplicates Z: 23 27.518 2.199 0.612 0.601 0.955 0.727 CA 1.575 23 residues pruned to eliminate duplicates Z: 22 27.490 2.294 0.609 0.564 0.952 0.714 CA 1.603 22 residues pruned to eliminate duplicates Z: 24 29.215 2.197 0.711 0.585 0.957 0.783 CA 1.561 24 residues pruned to eliminate duplicates Z: 23 32.500 2.255 0.871 0.585 0.909 0.682 CA 1.665 23 residues pruned to eliminate duplicates Z: 27 29.249 2.198 0.690 0.549 0.923 0.731 CA 1.595 27 residues pruned to eliminate duplicates Z: 23 30.205 2.193 0.781 0.584 0.955 0.864 CA 1.593 23 residues pruned to eliminate duplicates Z: 22 32.863 2.248 0.900 0.604 0.952 0.762 CA 1.597 22 residues pruned to eliminate duplicates Z: 6 11.277 2.066 0.779 0.436 1.000 0.600 CA 1.467 6 residues pruned to eliminate duplicates Z: 66 49.812 2.174 0.752 0.575 0.954 0.723 CA 1.581 66 residues pruned to eliminate duplicates Z: 18 23.342 2.200 0.652 0.550 0.882 0.765 CA 1.681 18 residues pruned to eliminate duplicates Z: 22 32.377 2.290 0.840 0.637 0.905 0.714 CA 1.631 22 residues pruned to eliminate duplicates Z: 23 29.403 2.216 0.803 0.553 0.909 0.773 CA 1.639 23 residues pruned to eliminate duplicates Z: 51 45.618 2.202 0.813 0.585 0.940 0.800 CA 1.584 51 residues pruned to eliminate duplicates Z: 23 29.096 2.230 0.744 0.600 0.909 0.727 CA 1.595 23 residues pruned to eliminate duplicates Z: 11 24.098 2.144 0.647 0.900 1.000 0.900 CA 1.542 11 residues pruned to eliminate duplicates Z: 52 44.886 2.169 0.810 0.574 0.941 0.784 CA 1.583 52 residues pruned to eliminate duplicates Z: 24 29.984 2.190 0.885 0.591 0.957 0.783 CA 1.452 24 residues pruned to eliminate duplicates Z: 17 24.280 2.283 0.680 0.619 0.938 0.688 CA 1.508 17 residues pruned to eliminate duplicates Z: 15 15.156 1.984 0.645 0.553 1.000 0.571 CB 1.178 23 residues pruned to eliminate duplicates Z: 6 5.324 1.654 0.586 0.784 1.000 0.800 CB 0.707 5 residues pruned to eliminate duplicates Z: 7 5.711 1.610 0.410 0.648 1.000 0.500 CA 0.895 7 residues pruned to eliminate duplicates Z: 62 34.372 2.071 0.685 0.539 0.934 0.607 CB 1.299 62 residues pruned to eliminate duplicates Z: 16 15.295 1.996 0.680 0.598 1.000 0.600 CB 1.073 16 residues pruned to eliminate duplicates Z: 16 15.096 1.968 0.631 0.556 1.000 0.467 CB 1.149 16 residues pruned to eliminate duplicates Z: 16 15.325 1.980 0.724 0.574 1.000 0.667 CB 1.079 16 residues pruned to eliminate duplicates Z: 6 2.297 1.201 0.746 0.315 1.000 0.200 CA 0.601 6 residues pruned to eliminate duplicates Z: 62 31.554 2.062 0.619 0.560 0.934 0.705 CB 1.222 62 residues pruned to eliminate duplicates Z: 16 14.776 1.975 0.765 0.576 1.000 0.667 CB 1.018 16 residues pruned to eliminate duplicates Z: 11 13.985 2.052 0.701 0.583 0.900 0.500 CB 1.301 11 residues pruned to eliminate duplicates Z: 18 12.345 1.935 0.574 0.554 0.941 0.647 CB 0.992 18 residues pruned to eliminate duplicates Z: 27 26.662 2.163 0.725 0.500 0.962 0.692 CB 1.457 27 residues pruned to eliminate duplicates Z: 26 27.796 2.183 0.791 0.566 0.960 0.640 CB 1.390 26 residues pruned to eliminate duplicates Z: 45 27.060 2.076 0.564 0.496 0.955 0.659 CB 1.321 45 residues pruned to eliminate duplicates Z: 44 29.950 2.099 0.627 0.534 0.953 0.628 CB 1.357 44 residues pruned to eliminate duplicates Z: 6 5.263 1.757 0.116 0.439 1.000 0.600 CB 1.279 6 residues pruned to eliminate duplicates Z: 12 21.300 2.202 0.779 0.692 0.909 0.818 CB 1.513 12 residues pruned to eliminate duplicates Z: 25 28.765 2.226 0.813 0.603 0.958 0.708 CB 1.376 25 residues pruned to eliminate duplicates Z: 32 24.418 2.088 0.703 0.539 1.000 0.645 CB 1.186 32 residues pruned to eliminate duplicates Z: 45 29.468 2.072 0.608 0.535 0.932 0.682 CB 1.382 45 residues pruned to eliminate duplicates Z: 45 30.876 2.056 0.686 0.545 0.932 0.682 CB 1.380 45 residues pruned to eliminate duplicates Z: 16 18.522 2.077 0.783 0.543 0.867 0.733 CB 1.429 16 residues pruned to eliminate duplicates Z: 25 25.516 2.139 0.756 0.516 0.958 0.667 CB 1.424 25 residues pruned to eliminate duplicates Z: 32 23.900 2.049 0.671 0.522 0.903 0.710 CB 1.358 32 residues pruned to eliminate duplicates Z: 26 27.010 2.142 0.758 0.545 0.920 0.640 CB 1.493 26 residues pruned to eliminate duplicates Z: 62 31.844 1.984 0.627 0.545 0.934 0.705 CB 1.293 62 residues pruned to eliminate duplicates Z: 33 23.539 2.012 0.872 0.520 0.844 0.688 CB 1.283 33 residues pruned to eliminate duplicates Z: 62 29.302 2.049 0.616 0.529 0.885 0.607 CB 1.243 62 residues pruned to eliminate duplicates Z: 41 27.803 2.054 0.737 0.542 0.950 0.700 CB 1.245 41 residues pruned to eliminate duplicates Z: 61 34.798 2.073 0.699 0.579 0.933 0.633 CB 1.266 61 residues pruned to eliminate duplicates Z: 32 22.113 2.008 0.570 0.520 0.903 0.645 CB 1.367 32 residues pruned to eliminate duplicates Z: 34 22.918 2.022 0.659 0.562 0.879 0.636 CB 1.275 34 residues pruned to eliminate duplicates Z: 44 30.536 2.087 0.679 0.557 0.953 0.744 CB 1.319 44 residues pruned to eliminate duplicates Z: 44 33.101 2.090 0.761 0.584 0.953 0.698 CB 1.327 44 residues pruned to eliminate duplicates Z: 45 35.494 2.085 0.809 0.577 0.955 0.659 CB 1.381 45 residues pruned to eliminate duplicates Z: 61 34.846 2.068 0.723 0.574 0.950 0.700 CB 1.238 61 residues pruned to eliminate duplicates Z: 46 28.770 2.030 0.695 0.513 0.867 0.600 CB 1.419 46 residues pruned to eliminate duplicates Z: 30 25.212 2.003 0.734 0.593 0.897 0.621 CB 1.376 30 residues pruned to eliminate duplicates Z: 60 35.200 2.055 0.759 0.543 0.932 0.712 CB 1.303 60 residues pruned to eliminate duplicates Z: 30 24.862 2.025 0.784 0.568 0.931 0.586 CB 1.285 30 residues pruned to eliminate duplicates Z: 44 30.168 2.084 0.767 0.572 0.884 0.605 CB 1.319 44 residues pruned to eliminate duplicates Z: 44 35.653 2.112 0.843 0.583 0.953 0.651 CB 1.353 44 residues pruned to eliminate duplicates Z: 44 31.037 2.088 0.693 0.570 0.907 0.698 CB 1.380 44 residues pruned to eliminate duplicates Z: 33 25.175 2.010 0.782 0.557 0.906 0.625 CB 1.297 33 residues pruned to eliminate duplicates Z: 45 32.135 2.088 0.759 0.557 0.955 0.705 CB 1.307 45 residues pruned to eliminate duplicates Z: 20 19.240 1.999 0.663 0.682 0.895 0.474 CB 1.255 20 residues pruned to eliminate duplicates Z: 29 25.459 2.053 0.797 0.612 0.964 0.643 CB 1.216 29 residues pruned to eliminate duplicates Z: 45 28.767 2.045 0.705 0.548 0.932 0.591 CB 1.274 45 residues pruned to eliminate duplicates Z: 30 26.155 2.051 0.700 0.598 0.966 0.690 CB 1.313 30 residues pruned to eliminate duplicates Z: 62 33.964 2.047 0.756 0.540 0.951 0.607 CB 1.224 62 residues pruned to eliminate duplicates Z: 30 25.694 2.034 0.802 0.595 0.966 0.724 CB 1.231 30 residues pruned to eliminate duplicates Z: 29 24.055 2.018 0.701 0.614 0.929 0.643 CB 1.280 29 residues pruned to eliminate duplicates Z: 45 33.685 2.104 0.853 0.558 0.932 0.614 CB 1.321 45 residues pruned to eliminate duplicates Z: 44 32.303 2.084 0.789 0.528 0.930 0.558 CB 1.382 44 residues pruned to eliminate duplicates Z: 61 31.751 2.024 0.758 0.532 0.933 0.600 CB 1.196 61 residues pruned to eliminate duplicates Z: 14 12.255 1.920 0.886 0.511 0.769 0.462 CB 1.207 14 residues pruned to eliminate duplicates Z: 10 6.455 1.762 0.706 0.507 0.667 0.222 CB 1.066 10 residues pruned to eliminate duplicates Z: 52 29.868 1.999 0.645 0.565 0.941 0.647 CB 1.269 52 residues pruned to eliminate duplicates Z: 56 29.419 2.010 0.652 0.543 0.891 0.509 CB 1.286 56 residues pruned to eliminate duplicates Z: 22 23.567 2.055 0.574 0.647 0.952 0.762 CB 1.456 23 residues pruned to eliminate duplicates Z: 6 2.809 1.545 0.549 0.299 0.600 0.400 CA 1.095 6 residues pruned to eliminate duplicates Z: 24 20.188 1.952 0.635 0.603 0.913 0.739 CB 1.310 24 residues pruned to eliminate duplicates Z: 23 22.718 1.965 0.840 0.673 0.864 0.682 CB 1.322 23 residues pruned to eliminate duplicates Z: 50 33.799 2.024 0.670 0.615 0.939 0.755 CB 1.365 49 residues pruned to eliminate duplicates Z: 6 4.864 1.534 0.642 0.445 1.000 0.800 CB 0.914 Z: 6 5.044 1.548 0.674 0.354 1.000 0.800 CB 1.019 4 residues pruned to eliminate duplicates Z: 11 13.820 2.043 0.538 0.681 0.900 0.300 CB 1.308 20 residues pruned to eliminate duplicates Z: 11 12.569 1.928 0.604 0.621 0.900 0.300 CB 1.274 11 residues pruned to eliminate duplicates Z: 23 23.098 1.973 0.726 0.587 0.955 0.636 CB 1.394 23 residues pruned to eliminate duplicates Z: 22 24.683 2.032 0.807 0.666 0.905 0.619 CB 1.392 22 residues pruned to eliminate duplicates Z: 15 16.467 2.021 0.783 0.667 0.857 0.643 CB 1.221 15 residues pruned to eliminate duplicates Z: 28 18.594 1.883 0.682 0.505 0.852 0.444 CB 1.319 28 residues pruned to eliminate duplicates Z: 8 14.573 2.082 0.762 0.895 1.000 0.286 CB 1.076 8 residues pruned to eliminate duplicates Z: 10 13.359 1.749 0.668 0.681 1.000 0.111 CB 1.293 10 residues pruned to eliminate duplicates Z: 53 30.557 1.930 0.649 0.539 0.885 0.538 CB 1.449 53 residues pruned to eliminate duplicates Z: 46 30.073 1.976 0.713 0.546 0.889 0.533 CB 1.425 23 residues pruned to eliminate duplicates Z: 6 4.651 1.661 0.425 0.568 0.800 0.400 CB 1.029 Z: 7 3.416 1.427 0.343 0.607 0.833 0.833 O 0.788 7 residues pruned to eliminate duplicates Z: 52 25.262 1.923 0.567 0.488 0.863 0.686 CB 1.378 52 residues pruned to eliminate duplicates Z: 8 7.312 1.882 0.337 0.378 0.857 0.429 CB 1.460 8 residues pruned to eliminate duplicates Z: 37 23.352 1.978 0.504 0.504 0.889 0.611 CB 1.466 37 residues pruned to eliminate duplicates Z: 28 25.625 2.040 0.704 0.492 0.926 0.741 CB 1.544 28 residues pruned to eliminate duplicates Z: 22 17.964 1.952 0.715 0.465 0.810 0.524 CB 1.499 22 residues pruned to eliminate duplicates Z: 21 19.131 2.072 0.739 0.493 0.800 0.500 CB 1.494 21 residues pruned to eliminate duplicates Z: 23 22.713 2.006 0.705 0.506 0.909 0.636 CB 1.547 23 residues pruned to eliminate duplicates Z: 24 16.827 1.930 0.805 0.389 0.870 0.478 CB 1.303 24 residues pruned to eliminate duplicates Z: 55 28.946 1.928 0.514 0.531 0.944 0.685 CB 1.385 55 residues pruned to eliminate duplicates Z: 20 23.380 2.109 0.765 0.473 0.947 0.526 CB 1.563 20 residues pruned to eliminate duplicates Z: 23 24.215 2.035 0.894 0.514 0.909 0.636 CB 1.453 23 residues pruned to eliminate duplicates Z: 15 24.007 2.139 0.863 0.567 1.000 0.714 CB 1.509 15 residues pruned to eliminate duplicates Z: 24 17.285 1.878 0.574 0.455 0.826 0.739 CB 1.545 24 residues pruned to eliminate duplicates Z: 106 45.032 2.015 0.740 0.552 0.914 0.648 CB 1.302 106 residues pruned to eliminate duplicates Z: 23 18.373 1.989 0.560 0.489 0.864 0.500 CB 1.479 23 residues pruned to eliminate duplicates Z: 22 16.484 2.016 0.618 0.461 0.857 0.524 CB 1.338 21 residues pruned to eliminate duplicates Z: 6 3.421 1.490 0.419 0.435 0.600 0.600 N 1.289 237 residues left after pruning, divided into chains as follows: A: 7 B: 30 C: 88 D: 112 CC for partial structure against native data = 40.63 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.412, Connect. = 0.695 for dens.mod. cycle 1 = 0.300, Contrast = 0.464, Connect. = 0.719 for dens.mod. cycle 2 = 0.300, Contrast = 0.558, Connect. = 0.755 for dens.mod. cycle 3 = 0.300, Contrast = 0.563, Connect. = 0.756 for dens.mod. cycle 4 = 0.300, Contrast = 0.573, Connect. = 0.757 for dens.mod. cycle 5 = 0.300, Contrast = 0.576, Connect. = 0.759 for dens.mod. cycle 6 = 0.300, Contrast = 0.581, Connect. = 0.760 for dens.mod. cycle 7 = 0.300, Contrast = 0.583, Connect. = 0.762 for dens.mod. cycle 8 = 0.300, Contrast = 0.586, Connect. = 0.762 for dens.mod. cycle 9 = 0.300, Contrast = 0.587, 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 0.679 0.740 0.680 0.610 0.591 0.636 0.624 0.589 0.569 0.523 0.837 0.894 0.848 0.762 0.738 0.777 0.755 0.724 0.697 0.632 N 1926 1934 1959 1943 1854 2044 1936 1924 1883 1825 Estimated mean FOM = 0.625 Pseudo-free CC = 64.54 % Best trace (cycle 1 with CC 43.69%) was saved as ./2hq7-2.0-parrot-noncs/2hq7-2.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 2.1 - FFTs and peak-searches 5.2 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 512.4 - Tripeptide search 3882.4 - Chain tracing 0.0 - NCS analysis 6.6 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:58:10 Total time: 4409.38 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 73.9 Used memory is bytes: 8152360