++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 01:02:06 on 15 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: ./2oc6-1.8-parrot-noncs/2oc6-1.8-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2oc6-1.8-parrot-noncs/2oc6-1.8-parrot-noncs.ins Phases from ./2oc6-1.8-parrot-noncs/2oc6-1.8-parrot-noncs.phi Native data from ./2oc6-1.8-parrot-noncs/2oc6-1.8-parrot-noncs.hkl Listing output to ./2oc6-1.8-parrot-noncs/2oc6-1.8-parrot-noncs.lst Phases output to ./2oc6-1.8-parrot-noncs/2oc6-1.8-parrot-noncs.phs Poly-Ala trace output to ./2oc6-1.8-parrot-noncs/2oc6-1.8-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: P 1 2 1 Allowed origin shift code: 2 21417 Reflections read from file ./2oc6-1.8-parrot-noncs/2oc6-1.8-parrot-noncs.phi 21417 Reflections read from file ./2oc6-1.8-parrot-noncs/2oc6-1.8-parrot-noncs.hkl 21417 Unique data, highest resolution = 1.814 Angstroms Anisotropic scaling: intensities multiplied by 0.000235h^2 +0.000195k^2 +0.000205l^2 +0.000000kl +0.000873hl +0.000000hk 705 Reflections with d > 2.014 and 0 in range 2.014 > d > 1.814 added Density sharpening factor set to 1.03 Fourier grid = 128 x 128 x 54 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|> = 0.760 = 0.300, Contrast = 0.298, Connect. = 0.733 for dens.mod. cycle 1 = 0.300, Contrast = 0.381, Connect. = 0.753 for dens.mod. cycle 2 = 0.300, Contrast = 0.488, Connect. = 0.785 for dens.mod. cycle 3 = 0.300, Contrast = 0.515, Connect. = 0.794 for dens.mod. cycle 4 = 0.300, Contrast = 0.531, Connect. = 0.799 for dens.mod. cycle 5 = 0.300, Contrast = 0.540, Connect. = 0.802 for dens.mod. cycle 6 = 0.300, Contrast = 0.547, Connect. = 0.805 for dens.mod. cycle 7 = 0.300, Contrast = 0.552, Connect. = 0.806 for dens.mod. cycle 8 = 0.300, Contrast = 0.555, Connect. = 0.808 for dens.mod. cycle 9 = 0.300, Contrast = 0.558, Connect. = 0.809 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1408 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 328 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 34.910 2.088 1.057 0.937 1.000 0.938 CB 1.414 B: 23 31.340 1.972 0.807 0.857 1.000 0.818 CB 1.382 21 residues pruned to eliminate duplicates C: 19 35.165 1.993 1.104 0.941 1.000 0.889 CB 1.371 D: 18 37.383 2.110 0.969 0.860 1.000 0.706 CB 1.605 E: 21 32.292 1.929 0.846 0.912 1.000 0.750 CB 1.436 19 residues pruned to eliminate duplicates F: 18 32.790 2.072 1.046 0.859 0.941 0.529 CB 1.467 G: 17 36.943 2.041 1.124 0.836 1.000 0.688 CB 1.594 18 residues pruned to eliminate duplicates H: 14 22.543 1.948 0.981 0.764 0.846 0.538 CB 1.515 13 residues pruned to eliminate duplicates I: 17 34.495 2.103 0.973 0.953 1.000 1.000 CB 1.430 17 residues pruned to eliminate duplicates J: 17 33.905 2.050 1.010 0.865 1.000 0.750 CB 1.506 17 residues pruned to eliminate duplicates K: 18 33.313 2.040 0.902 0.941 1.000 0.941 CB 1.445 18 residues pruned to eliminate duplicates L: 16 33.493 2.106 1.038 0.864 1.000 0.533 CB 1.477 16 residues pruned to eliminate duplicates M: 18 28.549 2.056 0.575 0.854 1.000 0.882 CB 1.580 18 residues pruned to eliminate duplicates N: 17 29.543 2.029 0.858 0.868 1.000 0.750 CB 1.433 17 residues pruned to eliminate duplicates O: 14 13.305 1.825 0.340 0.783 0.846 0.615 CA 1.391 P: 18 30.791 2.082 0.857 0.932 1.000 0.882 CB 1.349 18 residues pruned to eliminate duplicates Q: 18 34.965 2.093 0.869 0.932 1.000 0.882 CB 1.514 18 residues pruned to eliminate duplicates R: 18 26.404 1.951 0.670 0.949 1.000 1.000 CB 1.356 19 residues pruned to eliminate duplicates S: 6 4.111 1.778 0.351 0.354 0.600 0.400 N 1.495 T: 17 20.039 1.761 0.605 0.813 1.000 0.750 CB 1.350 14 residues pruned to eliminate duplicates U: 14 17.476 1.940 0.622 0.793 0.846 0.769 CB 1.408 V: 8 5.119 1.777 0.304 0.306 0.714 0.571 C 1.450 W: 24 17.841 1.876 0.773 0.415 0.913 0.565 CA 1.339 3 residues pruned to eliminate duplicates X: 25 14.770 1.850 0.590 0.379 0.875 0.500 CA 1.332 25 residues pruned to eliminate duplicates Y: 18 30.134 2.018 0.826 0.932 1.000 0.882 CB 1.385 18 residues pruned to eliminate duplicates Z: 19 29.439 2.038 0.890 0.816 0.944 0.778 CB 1.449 18 residues pruned to eliminate duplicates Z: 19 36.564 2.047 1.041 0.932 1.000 0.778 CB 1.441 21 residues pruned to eliminate duplicates Z: 17 30.824 2.087 0.760 0.868 1.000 0.938 CB 1.533 18 residues pruned to eliminate duplicates Z: 14 20.105 1.913 0.774 0.836 0.846 0.385 CB 1.454 14 residues pruned to eliminate duplicates Z: 17 37.510 2.058 1.166 0.925 1.000 0.812 CB 1.476 17 residues pruned to eliminate duplicates Z: 15 14.703 1.727 0.593 0.744 0.929 0.643 CA 1.237 15 residues pruned to eliminate duplicates Z: 18 36.163 2.090 0.991 0.856 1.000 0.824 CB 1.554 18 residues pruned to eliminate duplicates Z: 19 32.865 2.059 0.907 0.840 1.000 0.889 CB 1.472 19 residues pruned to eliminate duplicates Z: 17 37.101 2.082 1.045 0.934 1.000 0.875 CB 1.519 17 residues pruned to eliminate duplicates Z: 18 33.197 2.013 0.844 0.944 1.000 0.824 CB 1.502 18 residues pruned to eliminate duplicates Z: 17 34.748 2.102 0.956 0.909 1.000 0.750 CB 1.500 17 residues pruned to eliminate duplicates Z: 18 34.790 2.022 0.982 0.920 1.000 0.941 CB 1.482 18 residues pruned to eliminate duplicates Z: 20 30.631 1.964 0.766 0.920 1.000 0.947 CB 1.427 19 residues pruned to eliminate duplicates Z: 19 30.063 2.070 0.877 0.798 1.000 0.556 CB 1.405 19 residues pruned to eliminate duplicates Z: 33 20.451 1.831 0.813 0.432 1.000 0.625 CB 1.168 10 residues pruned to eliminate duplicates Z: 17 40.377 2.108 1.226 0.860 1.000 0.750 CB 1.582 18 residues pruned to eliminate duplicates Z: 17 37.593 2.090 1.108 0.886 1.000 0.875 CB 1.539 17 residues pruned to eliminate duplicates Z: 18 35.997 2.070 1.030 0.939 1.000 0.647 CB 1.443 18 residues pruned to eliminate duplicates Z: 18 27.118 2.038 0.654 0.852 0.941 0.824 CB 1.534 18 residues pruned to eliminate duplicates Z: 17 15.147 1.739 0.407 0.810 0.875 0.688 CA 1.350 17 residues pruned to eliminate duplicates Z: 19 28.774 1.946 0.711 0.917 1.000 0.889 CB 1.437 18 residues pruned to eliminate duplicates Z: 10 16.050 1.797 0.785 0.873 0.889 0.444 CB 1.366 10 residues pruned to eliminate duplicates Z: 24 17.744 1.853 0.615 0.608 0.783 0.435 CB 1.426 17 residues pruned to eliminate duplicates Z: 17 36.301 2.075 1.098 0.863 1.000 0.750 CB 1.530 17 residues pruned to eliminate duplicates Z: 18 31.212 2.048 0.855 0.820 1.000 0.882 CB 1.510 18 residues pruned to eliminate duplicates Z: 17 41.056 2.085 1.200 0.950 1.000 1.000 CB 1.543 18 residues pruned to eliminate duplicates Z: 8 10.414 1.953 0.616 0.563 0.857 0.571 CA 1.369 8 residues pruned to eliminate duplicates Z: 15 13.369 1.852 0.325 0.819 0.857 0.571 CB 1.288 15 residues pruned to eliminate duplicates Z: 19 32.807 1.988 0.957 0.922 1.000 0.944 CB 1.398 21 residues pruned to eliminate duplicates Z: 12 19.624 1.968 0.607 0.934 1.000 0.818 CB 1.304 12 residues pruned to eliminate duplicates Z: 17 36.518 2.126 1.063 0.821 1.000 0.750 CB 1.577 17 residues pruned to eliminate duplicates Z: 18 33.869 2.089 0.916 0.821 1.000 0.882 CB 1.553 18 residues pruned to eliminate duplicates Z: 36 28.873 1.995 0.803 0.567 0.943 0.657 CB 1.349 18 residues pruned to eliminate duplicates Z: 36 33.074 2.040 0.855 0.606 0.971 0.857 CB 1.374 37 residues pruned to eliminate duplicates Z: 16 36.416 2.117 1.140 0.878 1.000 0.800 CB 1.506 16 residues pruned to eliminate duplicates Z: 33 21.776 1.919 0.861 0.453 0.938 0.625 CB 1.206 26 residues pruned to eliminate duplicates Z: 47 33.485 1.943 0.950 0.580 0.935 0.652 CB 1.290 47 residues pruned to eliminate duplicates Z: 7 7.556 1.859 0.371 0.544 0.833 0.333 CB 1.390 7 residues pruned to eliminate duplicates Z: 19 25.418 1.973 0.597 0.922 1.000 1.000 CB 1.337 19 residues pruned to eliminate duplicates Z: 32 21.291 1.885 1.025 0.424 0.839 0.516 CB 1.293 32 residues pruned to eliminate duplicates Z: 12 12.915 1.819 0.879 0.482 0.909 0.636 CA 1.277 12 residues pruned to eliminate duplicates Z: 17 34.234 2.103 0.957 0.906 0.938 0.750 CB 1.578 17 residues pruned to eliminate duplicates Z: 17 30.182 2.044 0.982 0.849 0.938 0.625 CB 1.472 17 residues pruned to eliminate duplicates Z: 24 16.107 1.823 0.488 0.495 0.870 0.478 CA 1.430 22 residues pruned to eliminate duplicates Z: 19 36.137 1.969 1.194 0.947 1.000 0.889 CB 1.363 18 residues pruned to eliminate duplicates Z: 18 31.936 2.059 1.111 0.852 0.941 0.647 CB 1.401 18 residues pruned to eliminate duplicates Z: 36 33.657 1.894 1.014 0.681 1.000 0.743 CB 1.263 36 residues pruned to eliminate duplicates Z: 51 32.954 1.991 0.851 0.518 0.880 0.600 CB 1.411 51 residues pruned to eliminate duplicates Z: 12 15.006 1.967 0.522 0.773 0.818 0.364 CB 1.451 12 residues pruned to eliminate duplicates Z: 17 32.058 2.123 0.733 0.941 1.000 1.000 CB 1.512 17 residues pruned to eliminate duplicates Z: 36 25.047 1.847 0.817 0.510 0.886 0.543 CB 1.410 36 residues pruned to eliminate duplicates Z: 17 32.679 2.070 0.933 0.835 1.000 0.562 CB 1.529 17 residues pruned to eliminate duplicates Z: 18 35.341 2.078 1.018 0.933 1.000 0.647 CB 1.427 17 residues pruned to eliminate duplicates Z: 17 10.109 1.638 0.363 0.533 0.875 0.500 CB 1.252 17 residues pruned to eliminate duplicates Z: 16 16.901 1.774 0.446 0.802 0.933 0.733 CB 1.400 16 residues pruned to eliminate duplicates Z: 19 14.521 1.908 0.670 0.494 0.889 0.667 CA 1.216 19 residues pruned to eliminate duplicates Z: 16 14.774 1.804 0.591 0.771 0.933 0.533 CB 1.120 16 residues pruned to eliminate duplicates Z: 17 26.293 2.082 0.532 0.937 1.000 1.000 CB 1.434 17 residues pruned to eliminate duplicates Z: 14 6.641 1.437 0.490 0.317 0.846 0.385 CB 1.243 14 residues pruned to eliminate duplicates Z: 22 18.661 1.858 0.633 0.657 0.857 0.476 CB 1.353 22 residues pruned to eliminate duplicates Z: 18 36.496 2.017 1.309 0.897 0.941 0.529 CB 1.445 19 residues pruned to eliminate duplicates Z: 13 14.623 1.842 0.513 0.841 0.833 0.667 CB 1.355 13 residues pruned to eliminate duplicates Z: 13 16.720 1.932 0.544 0.827 0.833 0.583 CB 1.464 13 residues pruned to eliminate duplicates Z: 34 24.911 1.874 0.799 0.591 0.879 0.667 CB 1.342 34 residues pruned to eliminate duplicates Z: 27 33.685 1.963 0.955 0.800 1.000 0.654 CB 1.324 19 residues pruned to eliminate duplicates Z: 6 15.620 2.090 0.891 0.674 1.000 0.800 CB 1.506 6 residues pruned to eliminate duplicates Z: 18 38.370 2.072 1.060 0.954 1.000 0.882 CB 1.500 18 residues pruned to eliminate duplicates Z: 17 37.418 2.064 1.165 0.863 1.000 0.438 CB 1.536 17 residues pruned to eliminate duplicates Z: 17 19.980 1.752 0.628 0.822 0.938 0.500 CB 1.413 17 residues pruned to eliminate duplicates Z: 51 32.090 1.923 0.789 0.530 0.920 0.620 CB 1.393 62 residues pruned to eliminate duplicates Z: 18 32.199 1.955 0.901 0.907 1.000 0.824 CA 1.494 18 residues pruned to eliminate duplicates Z: 19 25.134 2.015 0.451 0.928 1.000 1.000 CB 1.419 19 residues pruned to eliminate duplicates Z: 19 33.667 1.983 0.912 0.908 1.000 0.889 CB 1.486 19 residues pruned to eliminate duplicates Z: 17 32.628 2.023 0.882 0.930 1.000 0.875 CB 1.498 17 residues pruned to eliminate duplicates Z: 19 33.745 2.055 1.034 0.821 1.000 0.389 CB 1.441 19 residues pruned to eliminate duplicates Z: 36 25.621 1.962 0.800 0.508 0.914 0.457 CB 1.331 36 residues pruned to eliminate duplicates Z: 18 36.380 2.015 1.046 0.942 1.000 0.706 CB 1.484 18 residues pruned to eliminate duplicates Z: 18 29.024 1.976 0.679 0.925 1.000 0.882 CB 1.489 18 residues pruned to eliminate duplicates Z: 19 34.479 2.052 1.043 0.791 1.000 0.833 CB 1.502 19 residues pruned to eliminate duplicates Z: 14 13.147 1.908 0.682 0.826 0.615 0.462 CB 1.393 14 residues pruned to eliminate duplicates Z: 10 13.073 1.781 0.868 0.832 0.778 0.444 CB 1.265 10 residues pruned to eliminate duplicates Z: 19 29.436 1.944 0.793 0.932 1.000 0.944 CB 1.390 19 residues pruned to eliminate duplicates Z: 12 7.445 1.789 0.631 0.318 0.818 0.455 CB 1.149 12 residues pruned to eliminate duplicates Z: 29 20.204 1.900 0.857 0.449 0.821 0.643 CB 1.388 29 residues pruned to eliminate duplicates Z: 13 15.038 1.911 0.817 0.562 0.917 0.583 CA 1.285 13 residues pruned to eliminate duplicates Z: 36 27.378 1.977 0.836 0.568 0.943 0.629 CB 1.266 36 residues pruned to eliminate duplicates Z: 25 20.314 1.846 0.622 0.511 0.958 0.542 CB 1.430 25 residues pruned to eliminate duplicates Z: 9 5.442 1.698 0.650 0.343 0.625 0.500 CB 1.304 9 residues pruned to eliminate duplicates Z: 37 29.692 1.998 0.868 0.584 0.917 0.722 CB 1.334 37 residues pruned to eliminate duplicates Z: 11 11.116 1.505 0.371 0.758 1.000 0.700 CA 1.355 Z: 18 11.804 1.652 0.570 0.505 0.941 0.647 CB 1.166 18 residues pruned to eliminate duplicates Z: 32 11.751 1.704 0.547 0.339 0.839 0.484 CB 1.137 32 residues pruned to eliminate duplicates Z: 17 39.697 2.112 1.238 0.953 1.000 0.500 CB 1.445 17 residues pruned to eliminate duplicates Z: 18 42.667 2.078 1.282 0.946 1.000 0.824 CB 1.510 19 residues pruned to eliminate duplicates Z: 18 34.786 2.083 0.908 0.843 1.000 0.706 CB 1.580 18 residues pruned to eliminate duplicates Z: 20 28.750 1.995 0.710 0.922 0.947 0.737 CB 1.435 20 residues pruned to eliminate duplicates Z: 6 3.389 1.674 -0.077 0.345 1.000 0.800 CB 1.161 Z: 8 13.940 1.836 0.660 0.891 1.000 1.000 CB 1.243 8 residues pruned to eliminate duplicates Z: 34 30.741 1.974 0.949 0.591 0.909 0.667 CB 1.403 35 residues pruned to eliminate duplicates Z: 8 9.183 1.573 0.593 0.752 0.857 0.857 CA 1.291 8 residues pruned to eliminate duplicates Z: 37 30.391 2.001 0.770 0.586 0.944 0.694 CB 1.394 37 residues pruned to eliminate duplicates Z: 6 4.475 1.553 0.839 0.415 0.800 0.400 CB 0.957 Z: 29 22.212 1.899 0.812 0.459 0.893 0.500 CA 1.424 37 residues pruned to eliminate duplicates Z: 8 11.475 1.944 0.612 0.682 0.857 0.571 CB 1.366 8 residues pruned to eliminate duplicates Z: 18 34.447 2.084 0.877 0.919 1.000 0.941 CB 1.504 17 residues pruned to eliminate duplicates Z: 19 31.781 1.986 0.862 0.945 1.000 1.000 CB 1.402 19 residues pruned to eliminate duplicates Z: 9 6.048 1.431 0.019 0.793 1.000 0.750 CA 1.135 9 residues pruned to eliminate duplicates Z: 35 32.263 2.058 0.909 0.607 0.941 0.706 CB 1.352 35 residues pruned to eliminate duplicates Z: 31 17.359 1.836 0.747 0.415 0.933 0.600 CB 1.156 31 residues pruned to eliminate duplicates Z: 44 21.220 1.869 0.700 0.488 0.837 0.535 CB 1.232 56 residues pruned to eliminate duplicates Z: 24 20.663 1.965 0.939 0.518 0.913 0.522 CB 1.216 24 residues pruned to eliminate duplicates Z: 28 17.782 1.892 0.854 0.390 0.926 0.630 CB 1.184 28 residues pruned to eliminate duplicates Z: 17 14.358 1.765 0.379 0.742 0.938 0.438 CB 1.266 17 residues pruned to eliminate duplicates Z: 28 21.823 1.934 0.569 0.644 0.889 0.704 CB 1.361 22 residues pruned to eliminate duplicates Z: 9 4.711 1.602 0.070 0.320 1.000 0.625 O 1.184 Z: 6 8.236 1.782 0.804 0.853 1.000 0.800 CB 0.847 6 residues pruned to eliminate duplicates Z: 38 34.806 1.952 0.976 0.691 0.973 0.757 CB 1.280 38 residues pruned to eliminate duplicates Z: 14 17.933 1.954 0.592 0.792 0.846 0.692 CB 1.463 14 residues pruned to eliminate duplicates Z: 8 7.715 1.425 0.662 0.864 1.000 0.714 CB 0.903 8 residues pruned to eliminate duplicates Z: 37 27.858 1.960 0.733 0.575 0.972 0.667 CB 1.308 37 residues pruned to eliminate duplicates Z: 29 13.813 1.724 0.460 0.488 0.893 0.607 CB 1.175 29 residues pruned to eliminate duplicates Z: 30 30.907 1.937 0.886 0.688 0.966 0.724 CB 1.369 27 residues pruned to eliminate duplicates Z: 14 10.012 1.711 0.803 0.443 0.846 0.615 CB 1.128 4 residues pruned to eliminate duplicates Z: 28 32.092 1.945 0.870 0.758 0.963 0.704 CB 1.402 28 residues pruned to eliminate duplicates Z: 18 41.463 2.048 1.256 0.948 1.000 0.882 CB 1.504 18 residues pruned to eliminate duplicates Z: 10 6.468 1.587 0.651 0.773 0.889 0.556 CB 0.727 Z: 13 8.609 1.820 0.465 0.429 0.833 0.417 CA 1.205 6 residues pruned to eliminate duplicates Z: 15 15.458 1.844 0.534 0.828 0.857 0.714 CB 1.283 15 residues pruned to eliminate duplicates Z: 35 34.690 1.953 0.972 0.708 0.971 0.706 CB 1.317 36 residues pruned to eliminate duplicates Z: 16 7.915 1.787 0.337 0.379 0.733 0.467 CB 1.328 17 residues pruned to eliminate duplicates Z: 8 11.913 1.549 0.688 0.806 1.000 0.857 CB 1.319 8 residues pruned to eliminate duplicates Z: 17 29.405 2.055 0.659 0.946 1.000 1.000 CB 1.491 17 residues pruned to eliminate duplicates Z: 15 15.561 1.773 0.570 0.828 0.929 0.714 CB 1.212 15 residues pruned to eliminate duplicates Z: 17 36.550 1.957 1.326 0.940 1.000 0.750 CB 1.393 17 residues pruned to eliminate duplicates Z: 10 8.006 1.614 0.605 0.797 1.000 0.778 CB 0.794 10 residues pruned to eliminate duplicates Z: 15 6.013 1.602 0.272 0.347 0.929 0.429 CB 1.003 15 residues pruned to eliminate duplicates Z: 9 7.321 1.672 0.521 0.790 0.875 0.750 CB 0.902 9 residues pruned to eliminate duplicates Z: 16 11.737 1.883 0.598 0.478 0.867 0.533 CB 1.188 16 residues pruned to eliminate duplicates Z: 10 6.603 1.603 0.583 0.772 0.889 0.667 CB 0.767 10 residues pruned to eliminate duplicates Z: 9 9.588 1.614 0.780 0.802 1.000 0.875 CB 0.906 9 residues pruned to eliminate duplicates Z: 10 17.092 1.880 0.936 0.899 0.889 0.667 CB 1.259 10 residues pruned to eliminate duplicates Z: 36 32.035 2.000 0.869 0.598 0.943 0.686 CB 1.399 36 residues pruned to eliminate duplicates Z: 27 32.756 2.014 0.886 0.676 1.000 0.692 CB 1.438 27 residues pruned to eliminate duplicates 11 1.972 1.334 0.102 0.212 0.900 0.400 CB 0.663 ? Z: 16 30.574 2.095 0.920 0.882 0.933 0.867 CB 1.522 16 residues pruned to eliminate duplicates Z: 17 31.243 2.046 0.928 0.867 1.000 0.812 CB 1.449 17 residues pruned to eliminate duplicates Z: 25 14.073 1.678 0.526 0.447 0.875 0.417 CB 1.354 25 residues pruned to eliminate duplicates Z: 13 15.080 1.707 0.469 0.750 1.000 0.583 CB 1.388 13 residues pruned to eliminate duplicates Z: 55 32.712 1.955 0.853 0.491 0.963 0.667 CB 1.289 55 residues pruned to eliminate duplicates Z: 15 19.266 1.908 0.576 0.828 0.857 0.643 CB 1.504 15 residues pruned to eliminate duplicates 6 1.750 1.417 0.147 0.293 0.600 0.400 CB 1.012 ? Z: 18 42.612 2.030 1.363 0.939 1.000 0.529 CB 1.498 18 residues pruned to eliminate duplicates Z: 10 10.976 1.743 0.548 0.584 0.889 0.778 CA 1.408 10 residues pruned to eliminate duplicates Z: 19 22.402 1.924 0.372 0.937 1.000 1.000 CA 1.392 19 residues pruned to eliminate duplicates Z: 20 11.524 1.932 0.540 0.322 0.842 0.474 CA 1.283 20 residues pruned to eliminate duplicates Z: 19 34.249 1.969 1.142 0.919 1.000 0.722 CB 1.349 19 residues pruned to eliminate duplicates Z: 11 8.167 1.812 0.449 0.353 0.900 0.300 CA 1.281 11 residues pruned to eliminate duplicates Z: 8 3.618 1.486 0.183 0.370 0.857 0.571 N 1.043 Z: 51 32.241 1.868 0.911 0.594 0.940 0.720 CB 1.243 51 residues pruned to eliminate duplicates Z: 11 8.575 1.761 0.809 0.438 0.700 0.500 CB 1.297 11 residues pruned to eliminate duplicates Z: 35 30.565 2.001 0.641 0.624 1.000 0.765 CB 1.420 35 residues pruned to eliminate duplicates Z: 54 22.631 1.880 0.660 0.496 0.830 0.528 CB 1.205 63 residues pruned to eliminate duplicates Z: 9 7.423 1.678 0.635 0.474 0.875 0.750 N 1.122 9 residues pruned to eliminate duplicates Z: 16 11.093 1.729 0.574 0.519 0.933 0.600 CB 1.107 16 residues pruned to eliminate duplicates Z: 21 29.174 1.999 0.864 0.884 0.900 0.850 CB 1.406 21 residues pruned to eliminate duplicates Z: 7 11.588 1.960 0.345 0.685 1.000 0.833 CA 1.514 7 residues pruned to eliminate duplicates Z: 9 8.403 1.724 0.520 0.809 0.875 0.750 CB 0.990 9 residues pruned to eliminate duplicates Z: 24 18.361 1.805 0.573 0.558 0.913 0.522 CB 1.396 24 residues pruned to eliminate duplicates Z: 8 2.066 1.420 0.305 0.334 0.571 0.429 CB 0.885 Z: 9 5.122 1.464 0.358 0.803 0.875 0.750 CB 0.799 Z: 16 33.245 2.107 1.060 0.851 0.933 0.800 CB 1.569 16 residues pruned to eliminate duplicates Z: 21 10.148 1.628 0.791 0.372 0.850 0.700 CA 1.051 21 residues pruned to eliminate duplicates Z: 17 11.027 1.668 0.771 0.492 0.875 0.562 CB 1.075 17 residues pruned to eliminate duplicates Z: 8 3.235 1.495 0.311 0.382 0.857 0.286 CB 0.824 Z: 21 16.128 1.833 0.497 0.670 0.800 0.550 CB 1.404 21 residues pruned to eliminate duplicates Z: 10 14.202 1.864 0.511 0.789 1.000 0.778 CB 1.304 10 residues pruned to eliminate duplicates Z: 33 28.882 1.888 0.932 0.637 0.969 0.656 CB 1.271 33 residues pruned to eliminate duplicates Z: 25 38.099 2.027 1.137 0.797 1.000 0.708 CB 1.385 25 residues pruned to eliminate duplicates Z: 9 6.869 1.706 0.407 0.788 0.875 0.625 CB 0.897 9 residues pruned to eliminate duplicates Z: 11 5.430 1.517 0.588 0.457 0.800 0.600 CB 0.931 11 residues pruned to eliminate duplicates Z: 6 4.118 1.360 0.569 0.598 1.000 0.400 CA 0.786 6 residues pruned to eliminate duplicates 221 residues left after pruning, divided into chains as follows: A: 101 B: 101 C: 9 D: 10 CC for partial structure against native data = 42.90 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.383, Connect. = 0.754 for dens.mod. cycle 1 = 0.300, Contrast = 0.450, Connect. = 0.782 for dens.mod. cycle 2 = 0.300, Contrast = 0.538, Connect. = 0.806 for dens.mod. cycle 3 = 0.300, Contrast = 0.545, Connect. = 0.808 for dens.mod. cycle 4 = 0.300, Contrast = 0.555, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.558, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.563, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.565, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.568, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.569, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1330 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 321 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 38.266 2.264 0.946 0.932 1.000 0.875 CB 1.516 B: 19 36.029 2.248 0.860 0.806 0.944 0.611 CB 1.646 C: 18 40.111 2.333 0.798 0.823 1.000 0.824 CB 1.753 D: 18 38.517 2.150 1.086 0.888 1.000 0.647 CB 1.501 E: 19 45.777 2.324 0.968 0.858 1.000 0.944 CB 1.738 18 residues pruned to eliminate duplicates F: 17 43.906 2.354 0.850 0.882 1.000 0.938 CB 1.824 17 residues pruned to eliminate duplicates G: 17 21.373 1.925 0.540 0.846 1.000 0.750 CB 1.339 H: 18 41.121 2.309 0.967 0.807 0.941 0.824 CB 1.785 18 residues pruned to eliminate duplicates I: 18 28.685 2.197 0.559 0.950 1.000 0.941 CB 1.400 18 residues pruned to eliminate duplicates J: 17 39.911 2.285 0.923 0.959 1.000 1.000 CB 1.556 17 residues pruned to eliminate duplicates K: 17 47.452 2.346 1.127 0.836 1.000 0.812 CB 1.780 18 residues pruned to eliminate duplicates L: 17 43.833 2.314 0.969 0.857 1.000 0.938 CB 1.772 16 residues pruned to eliminate duplicates M: 17 47.011 2.286 1.038 0.939 1.000 0.875 CB 1.753 16 residues pruned to eliminate duplicates N: 18 36.144 2.120 0.925 0.913 1.000 0.824 CA 1.521 18 residues pruned to eliminate duplicates O: 19 39.893 2.267 0.942 0.807 0.944 0.667 CB 1.730 19 residues pruned to eliminate duplicates P: 19 46.083 2.324 0.959 0.883 1.000 0.944 CB 1.725 19 residues pruned to eliminate duplicates Q: 18 46.092 2.363 0.969 0.869 1.000 0.765 CB 1.755 18 residues pruned to eliminate duplicates R: 9 16.692 2.038 0.342 0.881 1.000 0.750 CB 1.563 9 residues pruned to eliminate duplicates S: 20 38.297 2.183 0.778 0.818 1.000 0.526 CA 1.716 19 residues pruned to eliminate duplicates T: 18 36.059 2.232 0.966 0.945 1.000 0.882 CB 1.380 18 residues pruned to eliminate duplicates U: 20 39.373 2.217 0.908 0.803 0.947 0.737 CB 1.730 20 residues pruned to eliminate duplicates V: 18 44.570 2.288 0.859 0.867 1.000 0.882 CB 1.858 18 residues pruned to eliminate duplicates W: 16 35.155 2.314 0.694 0.855 1.000 0.733 CB 1.710 16 residues pruned to eliminate duplicates X: 19 40.121 2.262 0.895 0.799 1.000 0.833 CB 1.698 19 residues pruned to eliminate duplicates Y: 18 36.828 2.161 0.979 0.948 1.000 0.765 CB 1.443 18 residues pruned to eliminate duplicates Z: 16 24.618 1.999 0.717 0.812 0.933 0.467 CB 1.512 16 residues pruned to eliminate duplicates Z: 6 11.115 2.212 0.297 0.710 1.000 1.000 CB 1.432 Z: 17 34.097 2.189 0.746 0.950 1.000 0.812 CB 1.539 17 residues pruned to eliminate duplicates Z: 17 22.216 1.842 0.523 0.823 1.000 0.812 CB 1.497 17 residues pruned to eliminate duplicates Z: 31 16.985 2.018 0.567 0.412 0.833 0.633 CB 1.290 Z: 6 15.086 2.142 0.649 0.701 1.000 0.800 CB 1.591 6 residues pruned to eliminate duplicates Z: 39 31.404 1.988 0.852 0.609 0.921 0.684 CB 1.355 42 residues pruned to eliminate duplicates Z: 18 52.227 2.364 1.208 0.874 1.000 0.765 CB 1.766 19 residues pruned to eliminate duplicates Z: 19 42.931 2.240 0.947 0.857 1.000 0.833 CB 1.710 19 residues pruned to eliminate duplicates Z: 47 39.731 2.086 0.881 0.638 1.000 0.674 CB 1.312 46 residues pruned to eliminate duplicates Z: 19 37.922 2.262 0.681 0.851 1.000 0.833 CB 1.741 19 residues pruned to eliminate duplicates Z: 18 47.428 2.340 1.044 0.867 1.000 0.882 CB 1.759 18 residues pruned to eliminate duplicates Z: 45 37.349 2.138 0.714 0.519 0.977 0.659 CB 1.543 33 residues pruned to eliminate duplicates Z: 19 36.929 2.060 1.035 0.920 1.000 0.667 CB 1.462 19 residues pruned to eliminate duplicates Z: 19 39.931 2.268 0.856 0.821 1.000 0.722 CB 1.692 19 residues pruned to eliminate duplicates Z: 19 40.340 2.285 0.744 0.826 1.000 0.667 CB 1.800 19 residues pruned to eliminate duplicates Z: 33 44.718 2.310 0.794 0.624 1.000 0.781 CB 1.697 36 residues pruned to eliminate duplicates Z: 17 32.946 2.264 0.609 0.951 1.000 1.000 CB 1.558 17 residues pruned to eliminate duplicates Z: 18 35.793 2.146 0.828 0.944 1.000 0.941 CB 1.532 18 residues pruned to eliminate duplicates Z: 18 32.428 2.121 0.905 0.938 1.000 0.588 CB 1.353 18 residues pruned to eliminate duplicates Z: 19 31.768 2.071 0.810 0.943 1.000 1.000 CB 1.385 19 residues pruned to eliminate duplicates Z: 40 33.440 2.131 0.667 0.552 0.949 0.564 CB 1.510 40 residues pruned to eliminate duplicates Z: 18 42.594 2.290 0.885 0.875 1.000 0.882 CB 1.741 18 residues pruned to eliminate duplicates Z: 20 33.040 2.160 0.959 0.839 0.947 0.526 CB 1.412 20 residues pruned to eliminate duplicates Z: 16 20.556 1.954 0.391 0.828 1.000 0.867 CB 1.470 16 residues pruned to eliminate duplicates Z: 19 37.623 2.278 0.714 0.824 1.000 0.778 CB 1.716 19 residues pruned to eliminate duplicates Z: 19 41.683 2.274 0.803 0.861 1.000 0.833 CB 1.761 19 residues pruned to eliminate duplicates Z: 17 34.537 2.270 0.672 0.949 1.000 1.000 CB 1.569 17 residues pruned to eliminate duplicates Z: 34 34.069 2.203 0.571 0.592 0.939 0.727 CB 1.671 34 residues pruned to eliminate duplicates Z: 18 48.903 2.357 1.085 0.866 1.000 0.765 CB 1.767 18 residues pruned to eliminate duplicates Z: 17 31.750 2.263 0.568 0.952 1.000 0.938 CB 1.541 17 residues pruned to eliminate duplicates Z: 18 29.585 2.222 0.563 0.944 1.000 0.882 CB 1.431 18 residues pruned to eliminate duplicates Z: 18 35.644 2.213 0.866 0.943 1.000 0.824 CB 1.451 18 residues pruned to eliminate duplicates Z: 18 38.966 2.136 1.131 0.945 1.000 0.588 CB 1.438 18 residues pruned to eliminate duplicates Z: 27 21.174 2.061 0.721 0.400 0.923 0.615 CA 1.409 Z: 9 11.901 1.976 0.937 0.488 0.750 0.500 CA 1.484 9 residues pruned to eliminate duplicates Z: 35 36.498 2.244 0.578 0.572 1.000 0.735 CB 1.649 33 residues pruned to eliminate duplicates Z: 17 13.972 1.905 0.705 0.700 0.812 0.438 CB 1.103 Z: 19 34.431 2.053 0.877 0.920 1.000 0.889 CB 1.482 19 residues pruned to eliminate duplicates Z: 37 33.253 1.981 0.865 0.668 1.000 0.528 CB 1.285 37 residues pruned to eliminate duplicates Z: 6 7.104 1.992 0.123 0.585 0.800 0.400 CB 1.637 Z: 47 36.754 2.121 0.802 0.601 0.957 0.652 CB 1.346 47 residues pruned to eliminate duplicates Z: 35 32.744 2.186 0.683 0.533 0.882 0.676 CB 1.675 30 residues pruned to eliminate duplicates Z: 18 37.514 2.133 1.201 0.933 1.000 0.882 CB 1.352 18 residues pruned to eliminate duplicates Z: 36 39.011 2.219 0.734 0.565 1.000 0.486 CB 1.608 24 residues pruned to eliminate duplicates Z: 29 22.193 2.017 0.715 0.476 0.857 0.679 CB 1.450 28 residues pruned to eliminate duplicates Z: 42 31.157 1.894 0.887 0.619 0.951 0.561 CB 1.279 42 residues pruned to eliminate duplicates Z: 15 15.985 1.938 0.722 0.835 0.857 0.571 CB 1.118 17 residues pruned to eliminate duplicates Z: 20 35.564 2.208 0.923 0.835 0.895 0.737 CB 1.608 20 residues pruned to eliminate duplicates Z: 16 20.465 1.997 0.520 0.813 0.933 0.333 CB 1.421 16 residues pruned to eliminate duplicates Z: 6 9.223 1.523 1.283 0.774 1.000 0.800 CA 0.931 6 residues pruned to eliminate duplicates Z: 48 38.650 2.109 0.804 0.582 0.979 0.617 CB 1.400 48 residues pruned to eliminate duplicates Z: 17 45.558 2.347 1.213 0.848 0.938 0.750 CB 1.735 23 residues pruned to eliminate duplicates Z: 16 37.288 2.317 0.798 0.952 1.000 0.867 CB 1.591 16 residues pruned to eliminate duplicates Z: 14 18.273 2.076 0.342 0.787 0.923 0.846 CB 1.530 14 residues pruned to eliminate duplicates Z: 8 9.748 2.102 0.708 0.449 0.714 0.571 CB 1.513 Z: 17 42.693 2.263 1.168 0.934 1.000 0.938 CB 1.517 17 residues pruned to eliminate duplicates Z: 15 21.572 2.065 0.465 0.787 0.929 0.714 CB 1.594 15 residues pruned to eliminate duplicates Z: 11 8.037 1.813 0.900 0.332 0.700 0.600 CA 1.267 11 residues pruned to eliminate duplicates Z: 19 34.892 2.168 0.825 0.951 1.000 0.944 CB 1.432 19 residues pruned to eliminate duplicates Z: 6 8.952 1.904 0.212 0.561 1.000 0.600 CB 1.636 Z: 19 40.329 2.274 0.815 0.836 1.000 0.611 CB 1.724 19 residues pruned to eliminate duplicates Z: 15 49.451 2.405 1.104 0.935 1.000 0.929 CB 1.819 17 residues pruned to eliminate duplicates Z: 18 37.216 2.098 1.043 0.941 1.000 0.588 CB 1.461 18 residues pruned to eliminate duplicates Z: 36 42.918 2.209 0.918 0.602 0.971 0.743 CB 1.600 28 residues pruned to eliminate duplicates Z: 15 22.250 2.078 0.531 0.779 0.929 0.714 CB 1.575 15 residues pruned to eliminate duplicates Z: 56 40.924 2.108 0.844 0.569 0.945 0.673 CB 1.405 45 residues pruned to eliminate duplicates Z: 9 19.221 2.111 0.897 0.856 0.875 0.625 CB 1.430 9 residues pruned to eliminate duplicates Z: 17 37.906 2.236 1.005 0.918 1.000 0.875 CB 1.490 17 residues pruned to eliminate duplicates Z: 18 30.694 2.100 0.731 0.943 1.000 0.941 CB 1.419 18 residues pruned to eliminate duplicates Z: 17 39.048 2.239 0.911 0.853 1.000 0.875 CB 1.687 17 residues pruned to eliminate duplicates Z: 18 34.758 2.163 0.940 0.883 0.941 0.824 CB 1.544 18 residues pruned to eliminate duplicates Z: 19 30.317 2.172 0.701 0.936 0.944 0.833 CB 1.426 19 residues pruned to eliminate duplicates Z: 18 13.510 1.901 0.419 0.489 0.882 0.412 CB 1.392 17 residues pruned to eliminate duplicates Z: 38 35.059 2.136 0.715 0.546 0.919 0.676 CB 1.637 38 residues pruned to eliminate duplicates Z: 17 47.842 2.366 1.183 0.914 0.938 0.812 CB 1.746 17 residues pruned to eliminate duplicates Z: 21 14.520 2.062 0.650 0.422 0.800 0.600 CB 1.294 22 residues pruned to eliminate duplicates Z: 10 17.217 2.099 0.823 0.763 0.889 0.667 CB 1.336 10 residues pruned to eliminate duplicates Z: 17 33.828 2.160 0.759 0.946 1.000 0.750 CA 1.540 17 residues pruned to eliminate duplicates Z: 17 35.557 2.240 0.876 0.931 1.000 0.938 CB 1.478 17 residues pruned to eliminate duplicates Z: 18 32.943 2.194 0.723 0.928 1.000 0.824 CB 1.480 18 residues pruned to eliminate duplicates Z: 10 20.861 1.950 0.821 0.899 1.000 0.556 CB 1.400 10 residues pruned to eliminate duplicates Z: 36 41.626 2.209 0.755 0.618 0.971 0.743 CB 1.670 36 residues pruned to eliminate duplicates Z: 18 40.739 2.134 1.128 0.954 1.000 0.647 CB 1.496 18 residues pruned to eliminate duplicates Z: 48 36.277 2.065 0.853 0.599 0.957 0.638 CB 1.314 48 residues pruned to eliminate duplicates Z: 17 40.935 2.316 1.038 0.821 0.938 0.562 CB 1.751 17 residues pruned to eliminate duplicates Z: 27 30.193 1.987 0.902 0.722 1.000 0.538 CB 1.282 27 residues pruned to eliminate duplicates Z: 7 7.739 1.963 0.525 0.444 0.833 0.500 CA 1.342 7 residues pruned to eliminate duplicates Z: 41 27.199 2.042 0.673 0.469 0.925 0.675 CB 1.404 46 residues pruned to eliminate duplicates Z: 26 36.137 2.113 1.001 0.806 1.000 0.720 CB 1.309 26 residues pruned to eliminate duplicates Z: 38 38.449 2.136 0.769 0.587 0.919 0.703 CB 1.675 37 residues pruned to eliminate duplicates Z: 20 37.647 2.215 0.829 0.817 0.947 0.632 CB 1.709 20 residues pruned to eliminate duplicates Z: 37 29.147 2.080 0.619 0.552 0.889 0.500 CB 1.543 37 residues pruned to eliminate duplicates Z: 24 20.053 1.929 0.513 0.614 0.870 0.522 CB 1.479 20 residues pruned to eliminate duplicates Z: 15 15.684 1.871 0.739 0.818 0.786 0.643 CB 1.244 14 residues pruned to eliminate duplicates Z: 74 39.324 2.041 0.756 0.558 0.918 0.562 CB 1.322 74 residues pruned to eliminate duplicates Z: 48 35.902 2.062 0.818 0.590 0.957 0.617 CB 1.339 48 residues pruned to eliminate duplicates Z: 42 32.483 2.150 0.743 0.525 0.902 0.659 CB 1.463 42 residues pruned to eliminate duplicates Z: 13 15.991 1.989 0.645 0.812 0.833 0.667 CB 1.291 13 residues pruned to eliminate duplicates Z: 35 39.962 2.201 0.839 0.574 0.971 0.824 CB 1.624 35 residues pruned to eliminate duplicates Z: 10 9.917 1.792 0.372 0.813 1.000 0.667 CB 1.024 Z: 20 39.263 2.204 0.923 0.872 0.947 0.842 CA 1.636 20 residues pruned to eliminate duplicates Z: 6 5.514 1.862 0.194 0.599 0.800 0.600 CA 1.262 6 residues pruned to eliminate duplicates Z: 22 22.424 1.997 0.832 0.502 0.952 0.524 CB 1.402 22 residues pruned to eliminate duplicates Z: 8 4.506 1.678 0.549 0.323 0.714 0.429 CA 1.115 8 residues pruned to eliminate duplicates Z: 49 22.632 1.899 0.658 0.416 0.875 0.562 CB 1.295 49 residues pruned to eliminate duplicates Z: 17 21.576 1.946 0.729 0.816 1.000 0.875 CB 1.217 17 residues pruned to eliminate duplicates Z: 17 30.230 2.207 0.579 0.946 1.000 1.000 CB 1.500 17 residues pruned to eliminate duplicates Z: 6 5.026 1.547 0.339 0.589 1.000 0.800 CB 0.996 6 residues pruned to eliminate duplicates Z: 14 18.410 1.932 0.513 0.835 1.000 0.615 CB 1.308 14 residues pruned to eliminate duplicates Z: 10 13.540 1.974 0.390 0.811 0.889 0.889 CB 1.411 10 residues pruned to eliminate duplicates Z: 16 30.998 2.291 0.909 0.786 0.867 0.667 CB 1.642 16 residues pruned to eliminate duplicates Z: 20 16.460 1.976 0.659 0.350 0.895 0.579 CB 1.515 20 residues pruned to eliminate duplicates Z: 17 17.276 1.934 0.474 0.754 0.875 0.688 CB 1.381 17 residues pruned to eliminate duplicates Z: 55 37.003 2.096 0.629 0.524 0.907 0.593 CB 1.587 58 residues pruned to eliminate duplicates Z: 33 31.569 2.085 0.772 0.544 0.938 0.812 CB 1.542 33 residues pruned to eliminate duplicates Z: 20 39.741 2.208 0.850 0.849 0.947 0.684 CB 1.746 20 residues pruned to eliminate duplicates Z: 16 13.567 1.853 0.593 0.732 0.800 0.267 CB 1.204 16 residues pruned to eliminate duplicates Z: 6 9.290 1.743 0.737 0.783 1.000 0.600 CA 1.069 6 residues pruned to eliminate duplicates Z: 30 22.585 2.053 0.880 0.464 0.931 0.655 CB 1.211 30 residues pruned to eliminate duplicates Z: 14 15.016 2.005 0.564 0.784 0.846 0.615 CB 1.222 14 residues pruned to eliminate duplicates Z: 9 11.643 2.045 0.359 0.813 0.875 0.875 CB 1.289 9 residues pruned to eliminate duplicates Z: 16 24.115 1.966 0.521 0.850 1.000 0.733 CB 1.543 16 residues pruned to eliminate duplicates Z: 84 49.128 2.132 0.787 0.570 0.940 0.566 CB 1.407 84 residues pruned to eliminate duplicates Z: 30 39.690 2.149 0.864 0.605 0.966 0.759 CB 1.724 30 residues pruned to eliminate duplicates Z: 18 34.842 2.204 0.838 0.764 1.000 0.647 CB 1.650 18 residues pruned to eliminate duplicates Z: 10 5.341 1.716 0.273 0.777 0.667 0.444 CB 0.957 10 residues pruned to eliminate duplicates Z: 36 16.759 1.777 0.513 0.370 0.829 0.514 CB 1.461 36 residues pruned to eliminate duplicates Z: 53 39.060 2.100 0.779 0.613 0.942 0.654 CB 1.383 53 residues pruned to eliminate duplicates Z: 34 18.089 1.894 0.588 0.413 0.909 0.576 CB 1.261 34 residues pruned to eliminate duplicates Z: 57 36.228 2.064 0.826 0.553 0.893 0.607 CB 1.366 57 residues pruned to eliminate duplicates Z: 15 18.566 1.981 0.787 0.410 1.000 0.929 CB 1.540 15 residues pruned to eliminate duplicates Z: 33 26.485 2.117 0.720 0.605 0.906 0.625 CB 1.284 50 residues pruned to eliminate duplicates Z: 68 42.503 2.118 0.715 0.568 0.910 0.522 CB 1.471 68 residues pruned to eliminate duplicates Z: 47 35.335 2.044 0.788 0.610 0.978 0.674 CB 1.313 47 residues pruned to eliminate duplicates Z: 11 10.525 1.758 0.423 0.841 1.000 0.900 CB 0.992 10 residues pruned to eliminate duplicates Z: 18 35.107 2.151 0.823 0.936 1.000 1.000 CB 1.512 18 residues pruned to eliminate duplicates Z: 19 29.434 2.221 0.521 0.836 0.944 0.722 CB 1.628 19 residues pruned to eliminate duplicates Z: 15 16.941 1.976 0.579 0.808 0.929 0.643 CB 1.196 Z: 17 19.668 1.833 0.434 0.794 0.938 0.562 CB 1.542 17 residues pruned to eliminate duplicates Z: 18 40.244 2.111 1.140 0.927 1.000 0.647 CB 1.514 18 residues pruned to eliminate duplicates Z: 11 8.720 1.960 0.048 0.537 0.900 0.800 CB 1.439 11 residues pruned to eliminate duplicates Z: 49 32.784 2.016 0.791 0.626 0.917 0.604 CB 1.270 49 residues pruned to eliminate duplicates Z: 10 10.639 1.831 0.364 0.810 1.000 0.778 CB 1.084 10 residues pruned to eliminate duplicates Z: 66 32.514 2.068 0.623 0.540 0.892 0.585 CB 1.295 66 residues pruned to eliminate duplicates Z: 33 25.319 2.044 0.739 0.458 0.938 0.625 CB 1.401 33 residues pruned to eliminate duplicates Z: 36 46.025 2.196 0.869 0.651 1.000 0.771 CB 1.647 36 residues pruned to eliminate duplicates Z: 6 3.199 1.390 0.315 0.617 0.800 0.400 CA 0.876 6 residues pruned to eliminate duplicates Z: 19 34.087 2.130 0.923 0.937 1.000 0.611 CB 1.365 19 residues pruned to eliminate duplicates Z: 6 2.092 1.663 0.468 0.424 0.800 0.400 CB 0.518 Z: 15 49.002 2.351 1.125 0.950 1.000 0.786 CB 1.808 15 residues pruned to eliminate duplicates Z: 9 6.908 1.511 0.864 0.704 0.875 0.750 CB 0.824 9 residues pruned to eliminate duplicates Z: 9 10.262 1.901 0.060 0.804 1.000 0.750 CB 1.381 9 residues pruned to eliminate duplicates Z: 20 17.299 1.859 0.569 0.541 0.947 0.421 CB 1.379 17 residues pruned to eliminate duplicates Z: 10 9.680 1.829 0.441 0.841 0.889 0.778 CB 1.027 10 residues pruned to eliminate duplicates Z: 6 5.803 1.756 0.161 0.851 0.800 0.800 CA 1.177 6 residues pruned to eliminate duplicates Z: 18 34.072 2.131 0.814 0.934 1.000 1.000 CB 1.491 18 residues pruned to eliminate duplicates Z: 10 9.813 1.808 0.360 0.835 1.000 0.778 CB 0.997 10 residues pruned to eliminate duplicates Z: 14 13.357 1.991 0.231 0.839 0.923 0.769 CB 1.223 14 residues pruned to eliminate duplicates Z: 25 36.837 2.094 1.095 0.809 0.958 0.667 CB 1.367 31 residues pruned to eliminate duplicates Z: 9 5.376 1.507 0.689 0.401 0.750 0.375 CB 1.105 Z: 27 30.678 2.042 1.032 0.727 0.923 0.615 CB 1.280 27 residues pruned to eliminate duplicates Z: 20 11.853 1.776 0.662 0.470 0.842 0.474 CB 1.128 20 residues pruned to eliminate duplicates Z: 43 30.438 2.081 0.662 0.540 0.905 0.548 CB 1.444 43 residues pruned to eliminate duplicates Z: 8 8.171 1.707 0.138 0.800 1.000 0.857 CA 1.223 Z: 17 19.904 1.906 0.547 0.805 1.000 0.688 CB 1.293 17 residues pruned to eliminate duplicates Z: 21 30.954 2.081 0.618 0.829 0.950 0.850 CB 1.627 21 residues pruned to eliminate duplicates Z: 40 29.311 2.051 0.766 0.608 0.872 0.590 CB 1.342 40 residues pruned to eliminate duplicates Z: 13 6.392 1.635 0.398 0.235 0.917 0.500 CB 1.198 13 residues pruned to eliminate duplicates Z: 18 33.410 2.121 0.859 0.945 1.000 0.941 CB 1.423 18 residues pruned to eliminate duplicates Z: 8 6.780 1.691 0.257 0.824 0.857 0.857 CB 1.063 8 residues pruned to eliminate duplicates Z: 18 36.293 2.123 1.169 0.935 0.941 0.471 CB 1.415 18 residues pruned to eliminate duplicates Z: 54 40.978 2.111 0.738 0.618 0.943 0.698 CB 1.455 54 residues pruned to eliminate duplicates Z: 29 36.173 2.135 0.805 0.623 0.929 0.643 CB 1.702 29 residues pruned to eliminate duplicates Z: 47 34.944 2.073 0.854 0.650 0.913 0.652 CB 1.277 47 residues pruned to eliminate duplicates Z: 27 30.622 1.981 0.987 0.761 0.962 0.423 CB 1.258 27 residues pruned to eliminate duplicates Z: 13 14.126 1.911 0.393 0.490 1.000 0.833 CB 1.547 13 residues pruned to eliminate duplicates Z: 18 40.369 2.214 1.104 0.952 1.000 0.647 CB 1.448 18 residues pruned to eliminate duplicates Z: 9 19.248 1.961 1.157 0.878 0.875 0.500 CB 1.335 9 residues pruned to eliminate duplicates Z: 46 32.181 2.028 0.756 0.605 0.911 0.578 CB 1.338 46 residues pruned to eliminate duplicates Z: 18 44.814 2.149 1.254 0.946 1.000 0.706 CB 1.552 18 residues pruned to eliminate duplicates Z: 6 3.691 1.372 0.594 0.447 0.800 0.800 CA 0.997 Z: 16 31.190 2.180 0.728 0.929 1.000 1.000 CB 1.497 16 residues pruned to eliminate duplicates Z: 15 20.854 2.014 0.530 0.805 0.929 0.500 CB 1.493 15 residues pruned to eliminate duplicates Z: 18 43.428 2.314 0.858 0.845 1.000 0.882 CB 1.821 18 residues pruned to eliminate duplicates Z: 8 7.898 1.674 0.779 0.791 0.857 0.286 CB 0.906 7 residues pruned to eliminate duplicates Z: 17 11.695 1.900 0.439 0.610 0.750 0.375 CB 1.284 17 residues pruned to eliminate duplicates Z: 8 3.073 1.548 -0.116 0.606 0.857 0.714 CB 0.895 Z: 24 41.248 2.144 1.095 0.797 1.000 0.739 CB 1.476 24 residues pruned to eliminate duplicates Z: 8 9.795 1.867 0.692 0.543 0.857 0.429 CA 1.310 8 residues pruned to eliminate duplicates Z: 29 36.379 2.154 0.803 0.605 0.964 0.607 CB 1.661 29 residues pruned to eliminate duplicates Z: 15 16.195 1.993 0.891 0.426 1.000 0.643 CB 1.240 15 residues pruned to eliminate duplicates Z: 20 9.290 1.855 0.413 0.365 0.789 0.526 CB 1.191 20 residues pruned to eliminate duplicates Z: 17 14.956 1.825 0.661 0.558 0.938 0.625 CA 1.244 17 residues pruned to eliminate duplicates Z: 12 24.733 2.207 0.530 0.907 1.000 0.909 CB 1.569 12 residues pruned to eliminate duplicates Z: 10 7.339 1.678 0.296 0.736 0.889 0.556 CB 1.024 10 residues pruned to eliminate duplicates Z: 25 34.696 2.073 1.053 0.765 0.958 0.667 CB 1.373 25 residues pruned to eliminate duplicates Z: 6 3.442 1.879 0.160 0.431 0.800 0.600 CB 0.948 6 residues pruned to eliminate duplicates Z: 13 7.706 1.945 0.215 0.448 0.750 0.667 CB 1.323 13 residues pruned to eliminate duplicates Z: 12 3.824 1.462 0.742 0.230 0.545 0.364 CB 1.137 Z: 52 36.724 2.069 0.679 0.549 0.902 0.647 CB 1.565 52 residues pruned to eliminate duplicates Z: 6 3.916 1.774 0.091 0.300 0.800 0.600 O 1.414 Z: 7 6.973 1.713 0.574 0.786 1.000 0.667 CB 0.821 7 residues pruned to eliminate duplicates Z: 23 18.722 1.950 0.449 0.576 0.909 0.773 CB 1.444 23 residues pruned to eliminate duplicates Z: 6 6.264 1.585 0.180 0.846 1.000 1.000 CB 1.113 6 residues pruned to eliminate duplicates Z: 19 39.789 2.135 1.069 0.819 1.000 0.556 CB 1.610 19 residues pruned to eliminate duplicates Z: 6 2.352 1.125 0.326 0.702 1.000 0.800 CA 0.587 Z: 14 18.105 1.942 0.620 0.784 1.000 0.538 CB 1.243 15 residues pruned to eliminate duplicates Z: 23 24.198 2.019 0.826 0.458 0.909 0.682 CA 1.606 23 residues pruned to eliminate duplicates Z: 6 3.608 1.579 0.241 0.453 0.800 0.600 N 1.080 Z: 14 16.352 1.995 0.436 0.843 0.923 0.692 CB 1.277 14 residues pruned to eliminate duplicates Z: 17 17.184 1.820 0.593 0.820 0.938 0.688 CB 1.198 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 22 29.155 2.071 0.697 0.864 0.952 0.905 CB 1.393 22 residues pruned to eliminate duplicates Z: 40 42.062 2.081 1.001 0.748 0.949 0.769 CB 1.367 40 residues pruned to eliminate duplicates Z: 28 30.608 2.002 0.970 0.745 0.926 0.778 CB 1.296 28 residues pruned to eliminate duplicates Z: 26 34.535 2.092 0.929 0.798 0.960 0.720 CB 1.374 26 residues pruned to eliminate duplicates Z: 22 30.034 2.005 1.013 0.836 0.857 0.810 CB 1.418 22 residues pruned to eliminate duplicates Z: 48 38.720 2.094 0.853 0.616 0.957 0.681 CB 1.363 48 residues pruned to eliminate duplicates Z: 36 34.460 2.010 0.842 0.706 0.943 0.743 CB 1.384 36 residues pruned to eliminate duplicates Z: 65 42.669 2.108 0.822 0.596 0.922 0.656 CB 1.376 85 residues pruned to eliminate duplicates Z: 59 39.285 2.063 0.805 0.585 0.948 0.621 CB 1.346 59 residues pruned to eliminate duplicates Z: 43 37.710 2.087 0.895 0.651 0.929 0.571 CB 1.378 43 residues pruned to eliminate duplicates Z: 35 34.293 2.015 0.840 0.713 0.941 0.529 CB 1.389 35 residues pruned to eliminate duplicates Z: 67 37.461 2.045 0.724 0.569 0.924 0.485 CB 1.323 67 residues pruned to eliminate duplicates Z: 26 37.191 2.103 0.994 0.791 1.000 0.560 CB 1.374 26 residues pruned to eliminate duplicates Z: 26 34.516 2.083 1.034 0.793 0.960 0.520 CB 1.313 26 residues pruned to eliminate duplicates Z: 62 42.579 2.064 0.841 0.640 0.951 0.590 CB 1.323 152 residues pruned to eliminate duplicates Z: 21 34.130 2.131 0.895 0.838 1.000 0.450 CB 1.413 21 residues pruned to eliminate duplicates Z: 25 38.629 2.127 1.026 0.793 1.000 0.833 CB 1.415 25 residues pruned to eliminate duplicates Z: 25 11.585 1.723 0.670 0.424 0.792 0.500 CB 1.123 25 residues pruned to eliminate duplicates Z: 30 32.512 1.929 1.060 0.756 1.000 0.517 CB 1.209 30 residues pruned to eliminate duplicates Z: 27 32.435 2.053 0.960 0.758 0.962 0.615 CB 1.307 27 residues pruned to eliminate duplicates Z: 27 32.622 2.014 0.964 0.778 1.000 0.538 CB 1.266 27 residues pruned to eliminate duplicates Z: 37 35.161 1.982 0.935 0.694 0.972 0.722 CB 1.316 37 residues pruned to eliminate duplicates Z: 60 44.901 2.052 0.934 0.649 0.932 0.508 CB 1.374 59 residues pruned to eliminate duplicates 6 1.836 1.437 0.296 0.418 0.800 0.400 CA 0.601 ? Z: 6 8.525 1.836 1.007 0.430 1.000 0.400 CA 1.112 Z: 6 10.541 1.731 1.275 0.379 1.000 0.600 CA 1.362 6 residues pruned to eliminate duplicates Z: 49 32.711 2.018 0.778 0.593 0.958 0.667 CB 1.257 55 residues pruned to eliminate duplicates Z: 33 17.586 1.994 0.527 0.375 0.969 0.562 CB 1.204 33 residues pruned to eliminate duplicates Z: 13 13.921 2.127 0.888 0.511 0.917 0.583 CB 1.080 13 residues pruned to eliminate duplicates Z: 12 17.249 2.218 0.875 0.519 1.000 0.727 CB 1.227 12 residues pruned to eliminate duplicates Z: 56 35.891 2.054 0.847 0.561 0.945 0.564 CB 1.272 56 residues pruned to eliminate duplicates Z: 22 13.699 2.091 0.694 0.413 0.810 0.619 CB 1.142 22 residues pruned to eliminate duplicates Z: 56 37.216 2.068 0.866 0.560 0.927 0.582 CB 1.323 56 residues pruned to eliminate duplicates Z: 33 21.371 2.027 0.695 0.465 0.875 0.594 CB 1.303 33 residues pruned to eliminate duplicates Z: 16 9.886 2.025 0.217 0.424 0.867 0.533 CB 1.294 24 residues pruned to eliminate duplicates Z: 58 31.978 2.046 0.709 0.544 0.895 0.649 CB 1.297 58 residues pruned to eliminate duplicates Z: 64 39.882 2.087 0.846 0.573 0.921 0.651 CB 1.320 64 residues pruned to eliminate duplicates Z: 41 24.528 2.052 0.793 0.544 0.775 0.550 CB 1.303 41 residues pruned to eliminate duplicates Z: 65 42.968 2.085 0.898 0.616 0.922 0.594 CB 1.320 65 residues pruned to eliminate duplicates Z: 42 24.818 2.041 0.696 0.504 0.878 0.488 CB 1.271 42 residues pruned to eliminate duplicates Z: 14 15.241 1.984 0.651 0.776 0.769 0.308 CB 1.314 Z: 15 15.758 1.947 0.848 0.856 0.929 0.429 CB 0.929 13 residues pruned to eliminate duplicates Z: 15 16.653 1.948 0.779 0.847 0.929 0.500 CB 1.027 15 residues pruned to eliminate duplicates Z: 6 3.256 1.762 0.348 0.805 0.600 0.200 CB 0.783 6 residues pruned to eliminate duplicates Z: 21 11.535 1.879 0.474 0.389 0.850 0.300 CB 1.233 21 residues pruned to eliminate duplicates Z: 19 15.266 1.989 0.535 0.428 0.889 0.389 CB 1.428 19 residues pruned to eliminate duplicates Z: 23 17.509 1.994 0.431 0.492 0.909 0.409 CB 1.451 18 residues pruned to eliminate duplicates Z: 6 4.080 1.534 0.427 0.430 1.000 0.800 CA 0.897 4 residues pruned to eliminate duplicates Z: 8 10.236 1.643 0.815 0.586 1.000 0.857 CA 1.195 8 residues pruned to eliminate duplicates Z: 33 42.038 2.289 0.828 0.571 0.969 0.719 CB 1.712 33 residues pruned to eliminate duplicates Z: 34 42.133 2.231 0.793 0.601 1.000 0.788 CB 1.665 34 residues pruned to eliminate duplicates Z: 36 38.723 2.217 0.700 0.576 0.971 0.714 CB 1.662 36 residues pruned to eliminate duplicates Z: 36 40.221 2.205 0.808 0.591 0.943 0.714 CB 1.659 36 residues pruned to eliminate duplicates Z: 35 37.571 2.255 0.665 0.548 0.971 0.676 CB 1.688 35 residues pruned to eliminate duplicates Z: 36 37.611 2.207 0.807 0.587 0.943 0.714 CB 1.556 36 residues pruned to eliminate duplicates Z: 34 34.724 2.226 0.738 0.536 0.909 0.667 CB 1.658 34 residues pruned to eliminate duplicates Z: 40 34.275 2.115 0.710 0.522 0.923 0.641 CB 1.609 40 residues pruned to eliminate duplicates Z: 36 43.034 2.210 0.830 0.603 1.000 0.743 CB 1.630 36 residues pruned to eliminate duplicates Z: 38 38.199 2.159 0.754 0.571 0.973 0.757 CB 1.591 38 residues pruned to eliminate duplicates Z: 36 37.308 2.165 0.866 0.587 0.914 0.743 CB 1.571 36 residues pruned to eliminate duplicates Z: 38 39.265 2.111 0.825 0.572 0.946 0.703 CB 1.652 38 residues pruned to eliminate duplicates Z: 19 43.201 2.281 0.994 0.824 1.000 0.667 CB 1.691 19 residues pruned to eliminate duplicates Z: 35 41.348 2.257 0.832 0.557 0.971 0.735 CB 1.671 35 residues pruned to eliminate duplicates Z: 36 39.954 2.204 0.841 0.577 0.943 0.686 CB 1.639 36 residues pruned to eliminate duplicates Z: 28 40.125 2.150 0.892 0.639 1.000 0.815 CB 1.667 28 residues pruned to eliminate duplicates Z: 36 43.551 2.216 0.833 0.584 1.000 0.714 CB 1.672 36 residues pruned to eliminate duplicates Z: 19 40.834 2.265 1.101 0.772 0.944 0.667 CB 1.684 19 residues pruned to eliminate duplicates Z: 39 38.117 2.129 0.804 0.557 0.947 0.684 CB 1.609 39 residues pruned to eliminate duplicates Z: 42 37.752 2.101 0.745 0.525 0.976 0.707 CB 1.607 42 residues pruned to eliminate duplicates Z: 29 38.492 2.195 0.864 0.614 0.964 0.714 CB 1.656 29 residues pruned to eliminate duplicates Z: 36 37.876 2.173 0.726 0.602 0.971 0.771 CB 1.595 36 residues pruned to eliminate duplicates Z: 37 36.689 2.128 0.759 0.566 0.972 0.667 CB 1.575 37 residues pruned to eliminate duplicates Z: 36 45.872 2.225 0.853 0.625 1.000 0.743 CB 1.672 36 residues pruned to eliminate duplicates Z: 22 36.336 2.203 0.756 0.754 0.952 0.714 CA 1.717 22 residues pruned to eliminate duplicates Z: 35 37.919 2.197 0.750 0.614 0.941 0.765 CB 1.614 35 residues pruned to eliminate duplicates Z: 36 41.506 2.206 0.697 0.616 1.000 0.800 CB 1.680 36 residues pruned to eliminate duplicates Z: 29 39.943 2.178 0.959 0.620 0.929 0.821 CA 1.702 29 residues pruned to eliminate duplicates Z: 36 42.485 2.214 0.777 0.619 0.971 0.800 CB 1.679 36 residues pruned to eliminate duplicates Z: 27 33.031 2.124 0.888 0.774 0.923 0.808 CB 1.374 26 residues pruned to eliminate duplicates Z: 17 38.415 2.274 0.923 0.950 1.000 0.938 CB 1.515 17 residues pruned to eliminate duplicates Z: 19 38.445 2.253 1.161 0.854 0.889 0.667 CB 1.546 19 residues pruned to eliminate duplicates Z: 20 34.904 2.194 1.104 0.811 0.895 0.737 CB 1.479 21 residues pruned to eliminate duplicates Z: 17 41.985 2.281 1.068 0.943 1.000 0.688 CB 1.542 17 residues pruned to eliminate duplicates Z: 18 42.603 2.252 1.162 0.945 1.000 0.824 CB 1.468 18 residues pruned to eliminate duplicates Z: 37 32.990 2.045 0.868 0.667 0.889 0.639 CB 1.387 37 residues pruned to eliminate duplicates Z: 19 38.705 2.223 1.110 0.918 0.944 0.889 CB 1.453 19 residues pruned to eliminate duplicates Z: 36 32.203 2.047 0.875 0.640 0.886 0.657 CB 1.405 36 residues pruned to eliminate duplicates Z: 18 39.875 2.253 1.121 0.910 0.941 0.941 CB 1.525 18 residues pruned to eliminate duplicates Z: 71 42.181 2.075 0.787 0.590 0.900 0.657 CB 1.387 71 residues pruned to eliminate duplicates Z: 16 42.832 2.306 1.094 0.941 1.000 0.867 CB 1.590 16 residues pruned to eliminate duplicates Z: 18 41.765 2.263 1.109 0.903 0.941 0.882 CB 1.607 18 residues pruned to eliminate duplicates Z: 19 42.553 2.212 1.022 0.847 1.000 0.833 CB 1.665 19 residues pruned to eliminate duplicates Z: 19 38.870 2.211 1.097 0.899 0.944 0.722 CB 1.495 19 residues pruned to eliminate duplicates Z: 46 38.973 2.091 0.779 0.627 0.956 0.733 CB 1.450 46 residues pruned to eliminate duplicates Z: 78 48.999 2.098 0.789 0.561 0.935 0.662 CB 1.499 78 residues pruned to eliminate duplicates Z: 25 35.373 2.111 0.889 0.757 0.958 0.833 CB 1.503 25 residues pruned to eliminate duplicates Z: 74 42.099 2.047 0.742 0.576 0.945 0.726 CB 1.359 74 residues pruned to eliminate duplicates Z: 26 37.542 2.138 1.003 0.757 1.000 0.680 CB 1.395 26 residues pruned to eliminate duplicates Z: 47 38.825 2.084 0.827 0.630 0.957 0.761 CB 1.391 47 residues pruned to eliminate duplicates Z: 78 52.071 2.128 0.806 0.581 0.948 0.701 CB 1.506 78 residues pruned to eliminate duplicates Z: 58 40.418 2.053 0.899 0.578 0.912 0.579 CB 1.396 58 residues pruned to eliminate duplicates Z: 35 38.462 2.063 0.966 0.694 0.971 0.765 CB 1.404 35 residues pruned to eliminate duplicates Z: 47 41.510 2.085 0.841 0.649 0.978 0.587 CB 1.418 47 residues pruned to eliminate duplicates Z: 53 39.691 2.093 0.866 0.579 0.923 0.673 CB 1.415 53 residues pruned to eliminate duplicates Z: 49 33.637 2.053 0.736 0.614 0.896 0.625 CB 1.364 49 residues pruned to eliminate duplicates Z: 66 42.838 2.072 0.742 0.574 0.938 0.692 CB 1.461 66 residues pruned to eliminate duplicates Z: 16 18.137 2.106 0.759 0.495 0.867 0.733 CB 1.466 6 1.876 1.779 0.364 0.100 0.600 0.400 CA 0.961 ? Z: 6 3.820 1.796 0.262 0.377 0.800 0.600 CA 1.075 Z: 7 6.343 1.882 0.448 0.383 1.000 0.667 CA 1.076 3 residues pruned to eliminate duplicates Z: 18 18.941 1.993 0.343 0.704 0.882 0.765 CB 1.615 6 residues pruned to eliminate duplicates Z: 19 18.572 1.951 0.353 0.738 0.944 0.500 CB 1.419 20 residues pruned to eliminate duplicates Z: 17 21.990 1.909 0.549 0.838 1.000 0.812 CB 1.389 17 residues pruned to eliminate duplicates Z: 17 22.089 1.960 0.638 0.824 1.000 0.625 CB 1.299 17 residues pruned to eliminate duplicates Z: 18 18.838 1.970 0.437 0.633 0.941 0.588 CB 1.514 18 residues pruned to eliminate duplicates Z: 75 38.598 2.034 0.709 0.590 0.878 0.622 CB 1.348 101 residues pruned to eliminate duplicates Z: 66 36.948 2.038 0.714 0.572 0.908 0.554 CB 1.349 66 residues pruned to eliminate duplicates Z: 74 43.661 2.100 0.744 0.608 0.904 0.712 CB 1.393 74 residues pruned to eliminate duplicates Z: 43 27.776 2.075 0.602 0.489 0.929 0.571 CB 1.404 17 residues pruned to eliminate duplicates Z: 16 22.150 2.021 0.390 0.758 1.000 0.800 CB 1.618 17 residues pruned to eliminate duplicates Z: 13 16.893 2.030 0.651 0.739 0.917 0.833 CB 1.281 13 residues pruned to eliminate duplicates Z: 54 39.588 2.153 0.571 0.548 0.962 0.623 CB 1.594 16 residues pruned to eliminate duplicates Z: 14 18.044 2.025 0.677 0.597 1.000 0.692 CB 1.343 14 residues pruned to eliminate duplicates Z: 18 17.147 2.006 0.285 0.525 1.000 0.765 CB 1.575 18 residues pruned to eliminate duplicates Z: 28 15.181 1.854 0.302 0.395 0.889 0.593 CB 1.522 28 residues pruned to eliminate duplicates Z: 21 16.561 2.016 0.422 0.470 0.900 0.500 CB 1.480 21 residues pruned to eliminate duplicates Z: 8 6.244 1.832 0.498 0.377 0.714 0.286 CB 1.373 8 residues pruned to eliminate duplicates Z: 75 46.016 2.103 0.729 0.549 0.946 0.676 CB 1.482 155 residues pruned to eliminate duplicates Z: 42 32.637 2.141 0.647 0.529 0.902 0.512 CB 1.556 6 residues pruned to eliminate duplicates Z: 7 4.205 1.600 0.429 0.319 1.000 0.667 CB 0.917 7 residues pruned to eliminate duplicates Z: 37 41.156 2.187 0.867 0.579 0.944 0.639 CB 1.648 42 residues pruned to eliminate duplicates Z: 7 8.445 1.829 0.827 0.647 1.000 0.667 CB 0.899 7 residues pruned to eliminate duplicates Z: 37 36.023 2.135 0.724 0.581 0.972 0.611 CB 1.552 37 residues pruned to eliminate duplicates Z: 81 43.130 2.070 0.716 0.540 0.925 0.550 CB 1.411 81 residues pruned to eliminate duplicates Z: 37 35.084 2.194 0.662 0.548 0.944 0.611 CB 1.620 37 residues pruned to eliminate duplicates Z: 35 36.221 2.215 0.682 0.579 0.971 0.647 CB 1.592 35 residues pruned to eliminate duplicates Z: 53 37.358 2.082 0.751 0.522 0.904 0.596 CB 1.539 36 residues pruned to eliminate duplicates Z: 22 37.593 2.233 0.788 0.754 0.952 0.762 CA 1.721 22 residues pruned to eliminate duplicates Z: 37 36.853 2.182 0.823 0.569 0.889 0.500 CB 1.625 37 residues pruned to eliminate duplicates Z: 36 38.598 2.191 0.732 0.599 0.971 0.657 CB 1.610 36 residues pruned to eliminate duplicates Z: 35 37.035 2.199 0.770 0.602 0.941 0.500 CB 1.573 35 residues pruned to eliminate duplicates Z: 28 36.143 2.207 0.854 0.623 0.963 0.667 CB 1.572 28 residues pruned to eliminate duplicates Z: 37 35.585 2.200 0.783 0.537 0.889 0.639 CB 1.641 37 residues pruned to eliminate duplicates Z: 41 33.349 2.091 0.709 0.516 0.900 0.575 CB 1.614 41 residues pruned to eliminate duplicates Z: 36 36.052 2.207 0.777 0.584 0.914 0.657 CB 1.567 36 residues pruned to eliminate duplicates Z: 37 35.630 2.157 0.696 0.568 0.972 0.639 CB 1.563 37 residues pruned to eliminate duplicates Z: 71 46.072 2.126 0.719 0.606 0.914 0.629 CB 1.490 35 residues pruned to eliminate duplicates Z: 17 47.100 2.345 1.054 0.857 1.000 0.562 CB 1.801 17 residues pruned to eliminate duplicates Z: 36 42.971 2.201 0.959 0.595 0.971 0.657 CB 1.583 36 residues pruned to eliminate duplicates Z: 36 40.354 2.214 0.825 0.598 0.943 0.629 CB 1.630 36 residues pruned to eliminate duplicates Z: 36 38.540 2.195 0.829 0.573 0.943 0.686 CB 1.604 36 residues pruned to eliminate duplicates Z: 28 35.793 2.210 0.765 0.592 0.963 0.556 CB 1.679 28 residues pruned to eliminate duplicates Z: 37 33.690 2.185 0.720 0.531 0.917 0.611 CB 1.580 37 residues pruned to eliminate duplicates Z: 53 43.575 2.180 0.736 0.559 0.942 0.538 CB 1.601 54 residues pruned to eliminate duplicates Z: 17 51.676 2.376 1.204 0.859 1.000 0.812 CB 1.815 17 residues pruned to eliminate duplicates Z: 38 38.177 2.127 0.793 0.568 0.973 0.622 CB 1.583 38 residues pruned to eliminate duplicates Z: 58 39.037 2.156 0.694 0.529 0.912 0.649 CB 1.508 58 residues pruned to eliminate duplicates Z: 10 7.015 1.675 0.374 0.695 0.778 0.667 CB 1.093 11 residues pruned to eliminate duplicates Z: 8 7.936 1.719 0.328 0.742 0.857 0.714 CB 1.235 8 residues pruned to eliminate duplicates Z: 9 7.511 1.720 0.450 0.754 0.875 0.750 CB 0.970 9 residues pruned to eliminate duplicates Z: 9 8.043 1.730 0.465 0.812 0.875 0.875 CB 0.977 9 residues pruned to eliminate duplicates Z: 9 10.286 1.724 0.723 0.794 1.000 0.750 CB 0.946 9 residues pruned to eliminate duplicates Z: 8 10.680 1.729 0.490 0.782 1.000 0.714 CB 1.222 8 residues pruned to eliminate duplicates Z: 10 8.260 1.682 0.340 0.694 1.000 0.667 CB 1.023 10 residues pruned to eliminate duplicates Z: 13 8.184 1.841 0.204 0.551 0.833 0.500 CB 1.217 13 residues pruned to eliminate duplicates Z: 16 7.393 1.669 0.426 0.597 0.867 0.533 CB 0.844 16 residues pruned to eliminate duplicates Z: 10 9.061 1.737 0.358 0.732 1.000 0.667 CB 1.039 10 residues pruned to eliminate duplicates Z: 12 9.926 1.763 0.322 0.652 1.000 0.727 CB 1.115 11 residues pruned to eliminate duplicates Z: 10 10.992 1.822 0.523 0.822 0.889 0.778 CB 1.124 11 residues pruned to eliminate duplicates Z: 10 11.688 1.847 0.339 0.829 1.000 0.778 CB 1.185 10 residues pruned to eliminate duplicates Z: 10 9.781 1.754 0.519 0.723 1.000 0.778 CB 1.000 10 residues pruned to eliminate duplicates Z: 11 10.196 1.837 0.381 0.731 0.900 0.600 CB 1.147 11 residues pruned to eliminate duplicates 200 residues left after pruning, divided into chains as follows: A: 20 B: 94 C: 67 D: 8 E: 11 CC for partial structure against native data = 40.19 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.401, Connect. = 0.752 for dens.mod. cycle 1 = 0.300, Contrast = 0.464, Connect. = 0.779 for dens.mod. cycle 2 = 0.300, Contrast = 0.549, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.554, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.562, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.564, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.567, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.568, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.571, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.571, Connect. = 0.811 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1373 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 319 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 39.161 2.151 1.029 0.943 1.000 0.765 CB 1.508 B: 9 12.471 2.230 -0.115 0.783 1.000 0.875 CB 1.741 C: 18 37.851 2.123 0.968 0.934 1.000 0.824 CB 1.533 18 residues pruned to eliminate duplicates D: 18 50.605 2.397 1.001 0.864 1.000 0.824 CB 1.876 E: 17 21.520 1.859 0.426 0.816 1.000 0.812 CB 1.543 9 residues pruned to eliminate duplicates F: 19 37.542 2.302 0.761 0.840 1.000 0.833 CB 1.629 G: 18 48.836 2.384 0.945 0.872 1.000 0.824 CB 1.861 18 residues pruned to eliminate duplicates H: 18 40.493 2.351 0.957 0.862 0.882 0.588 CB 1.776 18 residues pruned to eliminate duplicates I: 18 44.466 2.377 0.853 0.841 1.000 0.765 CB 1.826 18 residues pruned to eliminate duplicates J: 19 38.936 2.341 0.656 0.826 1.000 0.778 CA 1.786 19 residues pruned to eliminate duplicates K: 19 45.551 2.314 0.952 0.858 1.000 0.944 CB 1.750 19 residues pruned to eliminate duplicates L: 16 23.502 1.996 0.540 0.767 1.000 0.600 CB 1.559 17 residues pruned to eliminate duplicates M: 19 40.504 2.304 0.768 0.817 1.000 0.778 CA 1.780 19 residues pruned to eliminate duplicates N: 18 21.501 1.876 0.587 0.756 0.941 0.588 CB 1.482 18 residues pruned to eliminate duplicates O: 19 42.304 2.302 0.865 0.851 1.000 0.667 CB 1.718 19 residues pruned to eliminate duplicates P: 19 48.962 2.345 1.123 0.816 1.000 0.667 CB 1.761 18 residues pruned to eliminate duplicates Q: 19 32.623 2.279 0.666 0.746 0.944 0.667 CB 1.721 19 residues pruned to eliminate duplicates R: 20 36.280 2.232 0.875 0.794 0.947 0.684 CB 1.623 20 residues pruned to eliminate duplicates S: 20 33.134 2.238 0.685 0.788 0.947 0.737 CB 1.652 20 residues pruned to eliminate duplicates T: 20 32.154 2.258 0.646 0.849 0.895 0.789 CB 1.644 20 residues pruned to eliminate duplicates U: 18 38.158 2.138 1.011 0.948 1.000 0.765 CA 1.486 18 residues pruned to eliminate duplicates V: 73 45.314 2.069 0.920 0.573 0.917 0.583 CB 1.367 18 residues pruned to eliminate duplicates W: 18 40.235 2.148 1.053 0.955 1.000 0.941 CA 1.521 18 residues pruned to eliminate duplicates X: 17 35.912 2.196 1.132 0.941 1.000 0.812 CB 1.331 17 residues pruned to eliminate duplicates Y: 17 21.999 1.933 0.547 0.784 0.938 0.625 CB 1.527 16 residues pruned to eliminate duplicates Z: 14 17.517 2.041 0.440 0.783 0.846 0.615 CB 1.522 14 residues pruned to eliminate duplicates Z: 35 35.869 2.228 0.631 0.596 0.971 0.824 CB 1.592 19 residues pruned to eliminate duplicates Z: 44 32.535 2.178 0.696 0.557 0.884 0.628 CB 1.438 79 residues pruned to eliminate duplicates Z: 65 42.411 2.058 0.836 0.600 0.953 0.469 CB 1.338 64 residues pruned to eliminate duplicates Z: 18 41.703 2.308 0.929 0.796 1.000 0.765 CB 1.752 Z: 17 36.532 2.319 0.686 0.878 0.938 0.875 CB 1.809 17 residues pruned to eliminate duplicates Z: 20 35.960 2.228 0.691 0.808 1.000 0.789 CA 1.674 20 residues pruned to eliminate duplicates Z: 18 38.656 2.138 1.018 0.940 1.000 0.765 CB 1.509 18 residues pruned to eliminate duplicates Z: 18 47.335 2.384 0.830 0.890 1.000 1.000 CB 1.892 18 residues pruned to eliminate duplicates Z: 14 19.399 2.106 0.377 0.794 1.000 0.615 CB 1.433 14 residues pruned to eliminate duplicates Z: 22 31.940 2.027 0.996 0.843 1.000 0.571 CB 1.283 22 residues pruned to eliminate duplicates Z: 18 45.404 2.362 0.858 0.860 1.000 0.824 CB 1.844 18 residues pruned to eliminate duplicates Z: 18 29.213 2.082 0.726 0.953 1.000 0.941 CA 1.357 18 residues pruned to eliminate duplicates Z: 40 23.151 1.950 0.731 0.452 0.897 0.487 CB 1.285 16 residues pruned to eliminate duplicates Z: 10 24.688 2.284 0.491 0.905 1.000 0.667 CB 1.720 10 residues pruned to eliminate duplicates Z: 18 35.408 2.302 0.594 0.849 1.000 0.941 CB 1.735 18 residues pruned to eliminate duplicates Z: 20 33.621 2.243 0.853 0.747 0.947 0.632 CB 1.571 20 residues pruned to eliminate duplicates Z: 36 37.380 2.218 0.647 0.600 0.971 0.800 CB 1.618 24 residues pruned to eliminate duplicates Z: 45 40.710 2.221 0.639 0.581 0.932 0.659 CB 1.674 41 residues pruned to eliminate duplicates Z: 16 44.118 2.404 0.902 0.910 0.933 0.933 CB 1.893 16 residues pruned to eliminate duplicates Z: 31 32.860 2.222 0.643 0.612 0.933 0.600 CB 1.584 31 residues pruned to eliminate duplicates Z: 49 33.912 2.049 0.769 0.612 0.896 0.562 CB 1.355 49 residues pruned to eliminate duplicates Z: 20 37.452 2.139 1.103 0.842 1.000 0.526 CB 1.423 20 residues pruned to eliminate duplicates Z: 19 39.627 2.301 0.782 0.822 1.000 0.722 CB 1.723 19 residues pruned to eliminate duplicates Z: 19 35.583 2.279 0.728 0.866 0.944 0.556 CB 1.650 19 residues pruned to eliminate duplicates Z: 18 51.004 2.382 1.015 0.878 1.000 0.647 CB 1.870 18 residues pruned to eliminate duplicates Z: 19 30.588 2.045 0.914 0.876 0.944 0.833 CA 1.418 19 residues pruned to eliminate duplicates Z: 19 36.738 2.296 0.801 0.779 0.944 0.722 CB 1.734 19 residues pruned to eliminate duplicates Z: 16 19.963 2.040 0.617 0.876 1.000 0.533 CB 1.136 Z: 18 41.944 2.329 0.743 0.870 1.000 0.765 CB 1.829 18 residues pruned to eliminate duplicates Z: 15 24.061 2.092 0.722 0.842 1.000 0.643 CB 1.331 16 residues pruned to eliminate duplicates Z: 20 32.970 2.259 0.664 0.800 0.947 0.737 CB 1.633 20 residues pruned to eliminate duplicates Z: 18 26.243 2.126 0.690 0.927 1.000 0.765 CB 1.242 18 residues pruned to eliminate duplicates Z: 49 35.033 2.057 0.834 0.590 0.958 0.583 CB 1.284 49 residues pruned to eliminate duplicates Z: 36 37.991 2.182 0.597 0.632 0.943 0.714 CB 1.727 36 residues pruned to eliminate duplicates Z: 49 34.754 2.060 0.880 0.561 0.958 0.479 CB 1.274 49 residues pruned to eliminate duplicates Z: 19 31.828 2.083 0.813 0.890 1.000 0.889 CB 1.430 19 residues pruned to eliminate duplicates Z: 14 16.553 2.121 0.503 0.849 0.769 0.462 CB 1.388 14 residues pruned to eliminate duplicates Z: 36 36.956 2.173 0.669 0.607 0.971 0.829 CB 1.601 30 residues pruned to eliminate duplicates Z: 20 41.180 2.252 0.837 0.821 1.000 0.632 CA 1.729 20 residues pruned to eliminate duplicates Z: 20 25.808 2.004 0.685 0.920 1.000 0.737 CB 1.235 20 residues pruned to eliminate duplicates Z: 68 42.109 2.089 0.802 0.604 0.910 0.552 CB 1.360 75 residues pruned to eliminate duplicates Z: 17 17.735 1.942 0.520 0.733 0.938 0.562 CB 1.299 17 residues pruned to eliminate duplicates Z: 54 32.594 1.993 0.835 0.536 0.981 0.509 CB 1.204 54 residues pruned to eliminate duplicates Z: 30 39.287 2.287 0.773 0.702 0.862 0.724 CB 1.736 30 residues pruned to eliminate duplicates Z: 19 28.214 2.113 0.705 0.945 1.000 0.889 CB 1.277 19 residues pruned to eliminate duplicates Z: 10 7.429 1.902 0.586 0.388 0.778 0.444 CA 1.189 10 residues pruned to eliminate duplicates Z: 15 22.180 2.089 0.761 0.829 0.929 0.571 CB 1.306 15 residues pruned to eliminate duplicates Z: 15 26.690 2.053 0.955 0.908 1.000 0.857 CB 1.262 15 residues pruned to eliminate duplicates Z: 7 9.184 1.842 0.694 0.738 0.833 0.667 CB 1.165 7 residues pruned to eliminate duplicates Z: 20 33.785 1.965 0.964 0.914 1.000 0.684 CA 1.420 20 residues pruned to eliminate duplicates Z: 62 46.910 2.097 0.861 0.630 0.967 0.623 CB 1.407 62 residues pruned to eliminate duplicates Z: 18 37.923 2.127 1.042 0.937 1.000 0.824 CB 1.474 18 residues pruned to eliminate duplicates Z: 20 12.684 1.933 0.590 0.444 0.895 0.474 CB 1.121 20 residues pruned to eliminate duplicates Z: 15 21.492 2.039 0.373 0.814 1.000 0.786 CB 1.561 15 residues pruned to eliminate duplicates Z: 10 14.784 2.076 0.256 0.818 1.000 0.667 CB 1.434 10 residues pruned to eliminate duplicates Z: 16 33.940 2.242 0.880 0.927 1.000 0.867 CB 1.456 16 residues pruned to eliminate duplicates Z: 16 18.761 1.985 0.579 0.810 0.800 0.667 CB 1.475 16 residues pruned to eliminate duplicates Z: 17 39.241 2.296 0.971 0.909 0.938 0.688 CB 1.641 17 residues pruned to eliminate duplicates Z: 18 29.718 2.114 0.948 0.948 1.000 0.824 CB 1.209 18 residues pruned to eliminate duplicates Z: 9 23.172 2.167 0.769 0.864 1.000 0.375 CB 1.567 9 residues pruned to eliminate duplicates Z: 15 29.695 2.166 0.915 0.939 1.000 1.000 CB 1.330 15 residues pruned to eliminate duplicates Z: 17 36.748 2.178 1.145 0.947 1.000 0.875 CB 1.359 18 residues pruned to eliminate duplicates Z: 31 25.184 2.096 0.467 0.639 0.867 0.700 CB 1.515 31 residues pruned to eliminate duplicates Z: 16 19.319 2.025 0.580 0.826 0.933 0.733 CB 1.260 16 residues pruned to eliminate duplicates Z: 9 18.749 2.121 0.949 0.869 0.875 0.625 CB 1.338 9 residues pruned to eliminate duplicates Z: 8 7.037 1.877 0.105 0.408 1.000 0.571 CA 1.412 8 residues pruned to eliminate duplicates Z: 6 8.596 1.978 0.488 0.703 1.000 0.800 CB 1.085 6 residues pruned to eliminate duplicates Z: 18 39.424 2.132 1.046 0.953 1.000 0.706 CA 1.509 18 residues pruned to eliminate duplicates Z: 15 24.175 2.057 0.601 0.795 0.929 0.571 CB 1.632 16 residues pruned to eliminate duplicates Z: 47 37.706 1.970 0.922 0.667 0.957 0.543 CB 1.315 47 residues pruned to eliminate duplicates Z: 6 9.953 2.017 0.696 0.739 1.000 1.000 CB 1.050 6 residues pruned to eliminate duplicates Z: 17 34.836 2.243 0.825 0.851 1.000 0.688 CB 1.575 17 residues pruned to eliminate duplicates Z: 16 18.465 2.000 0.390 0.789 0.933 0.733 CB 1.424 15 residues pruned to eliminate duplicates Z: 32 15.874 1.827 0.711 0.329 0.871 0.548 CB 1.263 32 residues pruned to eliminate duplicates Z: 16 20.871 1.919 0.650 0.847 0.800 0.667 CB 1.580 16 residues pruned to eliminate duplicates Z: 18 30.568 2.149 0.804 0.951 1.000 0.941 CB 1.318 18 residues pruned to eliminate duplicates Z: 9 25.455 2.153 1.011 0.875 1.000 0.625 CB 1.512 9 residues pruned to eliminate duplicates Z: 19 27.939 2.047 0.669 0.905 1.000 0.778 CB 1.372 19 residues pruned to eliminate duplicates Z: 10 13.327 1.887 0.459 0.845 0.889 0.889 CB 1.350 Z: 18 14.264 1.943 0.594 0.430 0.824 0.588 CA 1.458 18 residues pruned to eliminate duplicates Z: 39 23.774 1.994 0.659 0.481 0.895 0.553 CB 1.329 39 residues pruned to eliminate duplicates Z: 35 29.358 2.137 0.668 0.591 0.882 0.676 CB 1.468 35 residues pruned to eliminate duplicates Z: 15 18.459 2.090 0.505 0.799 0.929 0.500 CB 1.300 15 residues pruned to eliminate duplicates Z: 18 23.953 2.031 0.706 0.909 0.941 0.941 CA 1.264 18 residues pruned to eliminate duplicates Z: 20 40.893 2.221 0.832 0.883 0.947 0.789 CB 1.760 20 residues pruned to eliminate duplicates Z: 15 21.575 2.107 0.572 0.829 0.929 0.429 CB 1.410 15 residues pruned to eliminate duplicates Z: 6 3.463 1.321 0.531 0.662 0.800 0.600 CB 0.824 6 residues pruned to eliminate duplicates Z: 34 38.523 2.263 0.565 0.634 0.970 0.788 CB 1.721 34 residues pruned to eliminate duplicates Z: 11 13.016 1.781 0.590 0.866 1.000 0.900 CB 1.064 11 residues pruned to eliminate duplicates Z: 17 25.747 2.078 0.761 0.938 0.938 0.750 CB 1.305 17 residues pruned to eliminate duplicates Z: 18 13.593 1.889 0.413 0.450 1.000 0.647 CB 1.300 18 residues pruned to eliminate duplicates Z: 18 32.978 2.093 0.822 0.925 1.000 0.647 CB 1.471 18 residues pruned to eliminate duplicates Z: 34 33.807 2.173 0.552 0.627 0.939 0.727 CB 1.648 34 residues pruned to eliminate duplicates Z: 38 27.651 2.087 0.483 0.566 0.892 0.649 CB 1.545 31 residues pruned to eliminate duplicates Z: 18 41.588 2.141 1.104 0.938 1.000 0.647 CB 1.558 18 residues pruned to eliminate duplicates Z: 30 23.527 1.971 0.599 0.533 0.931 0.586 CB 1.442 30 residues pruned to eliminate duplicates Z: 69 45.278 2.124 0.796 0.611 0.912 0.544 CB 1.421 69 residues pruned to eliminate duplicates Z: 33 30.554 1.919 0.879 0.712 1.000 0.719 CB 1.236 33 residues pruned to eliminate duplicates Z: 18 25.106 2.092 0.594 0.868 0.941 0.824 CA 1.418 18 residues pruned to eliminate duplicates Z: 16 21.945 1.942 0.586 0.831 0.867 0.667 CB 1.596 16 residues pruned to eliminate duplicates Z: 17 20.188 1.836 0.542 0.823 0.938 0.688 CB 1.437 17 residues pruned to eliminate duplicates Z: 19 38.238 2.063 1.156 0.907 1.000 0.611 CB 1.440 19 residues pruned to eliminate duplicates Z: 13 17.725 2.107 0.823 0.560 0.917 0.667 CB 1.371 13 residues pruned to eliminate duplicates Z: 72 38.986 2.002 0.730 0.533 0.972 0.507 CB 1.331 72 residues pruned to eliminate duplicates Z: 16 18.303 2.023 0.380 0.794 1.000 0.733 CB 1.308 16 residues pruned to eliminate duplicates Z: 11 12.491 1.806 0.446 0.839 1.000 0.800 CB 1.129 11 residues pruned to eliminate duplicates Z: 15 20.873 2.105 0.587 0.849 0.929 0.643 CB 1.332 15 residues pruned to eliminate duplicates Z: 81 45.849 2.102 0.659 0.508 0.938 0.575 CB 1.556 41 residues pruned to eliminate duplicates Z: 10 9.631 1.850 0.275 0.843 0.778 0.778 CB 1.303 10 residues pruned to eliminate duplicates Z: 11 13.851 1.777 0.626 0.820 1.000 0.700 CB 1.148 10 residues pruned to eliminate duplicates Z: 17 16.741 1.973 0.628 0.395 0.938 0.500 CB 1.553 17 residues pruned to eliminate duplicates Z: 19 30.678 2.100 0.891 0.949 1.000 0.778 CB 1.257 19 residues pruned to eliminate duplicates Z: 26 19.694 2.020 0.699 0.489 0.880 0.720 CB 1.319 26 residues pruned to eliminate duplicates Z: 17 14.317 1.850 0.446 0.752 0.938 0.375 CB 1.141 17 residues pruned to eliminate duplicates Z: 29 37.482 2.174 0.694 0.652 1.000 0.750 CB 1.669 29 residues pruned to eliminate duplicates Z: 10 10.174 1.759 0.536 0.851 0.778 0.667 CB 1.195 10 residues pruned to eliminate duplicates Z: 18 37.855 2.154 0.947 0.928 1.000 0.824 CA 1.533 18 residues pruned to eliminate duplicates Z: 9 10.333 1.824 0.602 0.754 0.750 0.500 CB 1.330 9 residues pruned to eliminate duplicates Z: 27 34.395 2.036 1.086 0.792 1.000 0.538 CB 1.230 27 residues pruned to eliminate duplicates Z: 34 38.626 2.273 0.615 0.627 0.939 0.758 CB 1.731 34 residues pruned to eliminate duplicates Z: 15 21.529 2.029 0.501 0.801 0.929 0.714 CB 1.564 15 residues pruned to eliminate duplicates Z: 7 6.831 1.852 0.324 0.629 0.833 0.500 CB 1.209 7 residues pruned to eliminate duplicates Z: 16 23.148 2.018 1.014 0.898 0.867 0.800 CB 1.213 16 residues pruned to eliminate duplicates Z: 17 37.120 2.189 0.976 0.952 1.000 0.938 CB 1.478 17 residues pruned to eliminate duplicates Z: 10 9.760 1.707 0.290 0.838 1.000 0.556 CB 1.104 Z: 34 36.628 2.162 0.713 0.716 0.939 0.788 CB 1.507 34 residues pruned to eliminate duplicates Z: 45 37.077 2.189 0.557 0.579 0.909 0.705 CB 1.673 45 residues pruned to eliminate duplicates Z: 11 12.809 1.809 0.580 0.831 1.000 0.700 CB 1.064 11 residues pruned to eliminate duplicates Z: 11 13.137 1.772 0.553 0.834 1.000 0.800 CB 1.132 11 residues pruned to eliminate duplicates Z: 9 5.432 1.622 0.394 0.441 0.750 0.500 CA 1.203 9 residues pruned to eliminate duplicates Z: 45 36.520 2.188 0.641 0.558 0.909 0.636 CB 1.594 45 residues pruned to eliminate duplicates Z: 20 16.703 2.133 0.671 0.485 0.895 0.632 CB 1.220 20 residues pruned to eliminate duplicates Z: 7 8.278 1.866 0.200 0.782 1.000 0.833 CB 1.178 6 residues pruned to eliminate duplicates Z: 7 6.638 1.646 0.362 0.567 1.000 0.667 N 1.133 Z: 50 26.652 1.964 0.530 0.441 0.918 0.510 CB 1.466 45 residues pruned to eliminate duplicates Z: 19 13.581 1.932 0.581 0.424 0.889 0.556 CB 1.277 19 residues pruned to eliminate duplicates Z: 29 19.355 1.991 0.726 0.457 0.893 0.607 CB 1.245 32 residues pruned to eliminate duplicates Z: 29 39.224 2.200 0.752 0.645 1.000 0.821 CB 1.679 29 residues pruned to eliminate duplicates Z: 7 7.444 2.048 -0.053 0.756 1.000 1.000 CB 1.247 7 residues pruned to eliminate duplicates Z: 15 18.741 2.095 0.486 0.830 0.929 0.786 CB 1.303 15 residues pruned to eliminate duplicates Z: 17 32.443 2.065 0.888 0.932 1.000 0.938 CA 1.453 17 residues pruned to eliminate duplicates Z: 8 9.530 1.751 0.389 0.797 1.000 1.000 CB 1.142 8 residues pruned to eliminate duplicates Z: 6 5.361 1.625 0.552 0.633 0.800 0.600 CA 1.049 Z: 9 12.655 1.735 0.698 0.815 1.000 0.875 CB 1.154 10 residues pruned to eliminate duplicates Z: 47 34.526 2.153 0.565 0.532 0.891 0.674 CB 1.642 47 residues pruned to eliminate duplicates Z: 15 21.591 2.103 0.596 0.831 1.000 0.643 CB 1.292 15 residues pruned to eliminate duplicates Z: 48 27.107 1.907 0.802 0.564 0.915 0.574 CB 1.182 48 residues pruned to eliminate duplicates Z: 9 7.040 1.699 0.241 0.809 0.875 0.625 CB 1.031 9 residues pruned to eliminate duplicates Z: 17 35.310 2.149 1.043 0.928 1.000 0.750 CB 1.408 17 residues pruned to eliminate duplicates Z: 27 20.552 1.969 0.747 0.458 0.846 0.654 CB 1.445 27 residues pruned to eliminate duplicates Z: 6 6.178 1.915 0.283 0.288 1.000 0.800 CA 1.426 6 residues pruned to eliminate duplicates Z: 18 36.719 2.058 1.044 0.896 1.000 0.765 CB 1.517 18 residues pruned to eliminate duplicates Z: 19 41.605 2.281 0.827 0.847 1.000 0.722 CA 1.748 19 residues pruned to eliminate duplicates Z: 6 3.782 1.509 0.209 0.720 0.800 0.800 CA 0.950 6 residues pruned to eliminate duplicates Z: 14 16.942 2.110 0.351 0.712 0.846 0.462 CB 1.607 14 residues pruned to eliminate duplicates Z: 15 19.383 2.084 0.406 0.804 0.857 0.714 CB 1.582 15 residues pruned to eliminate duplicates Z: 26 35.292 2.027 0.981 0.797 1.000 0.520 CB 1.355 26 residues pruned to eliminate duplicates Z: 10 4.502 1.378 0.355 0.395 0.778 0.667 C 1.155 10 residues pruned to eliminate duplicates Z: 16 8.922 1.859 0.219 0.416 0.800 0.667 CB 1.388 16 residues pruned to eliminate duplicates Z: 8 10.534 1.762 0.843 0.833 0.857 0.429 CB 1.073 8 residues pruned to eliminate duplicates Z: 19 16.028 1.994 0.717 0.493 0.944 0.667 CB 1.176 19 residues pruned to eliminate duplicates Z: 11 13.197 1.771 0.629 0.853 1.000 0.800 CB 1.069 11 residues pruned to eliminate duplicates Z: 8 7.338 1.735 0.350 0.686 0.857 0.857 CB 1.165 8 residues pruned to eliminate duplicates Z: 15 18.492 2.053 0.544 0.798 0.929 0.571 CB 1.294 15 residues pruned to eliminate duplicates Z: 15 16.413 1.872 0.430 0.817 0.929 0.643 CB 1.339 15 residues pruned to eliminate duplicates Z: 6 3.818 1.800 0.532 0.415 0.600 0.400 CA 1.128 Z: 6 5.616 1.601 0.423 0.771 0.800 0.600 CA 1.084 6 residues pruned to eliminate duplicates Z: 55 39.023 2.140 0.557 0.562 0.981 0.648 CB 1.529 55 residues pruned to eliminate duplicates Z: 8 11.549 1.659 0.373 0.908 1.000 1.000 O 1.361 8 residues pruned to eliminate duplicates Z: 9 11.909 1.950 0.416 0.866 0.875 0.625 CB 1.277 9 residues pruned to eliminate duplicates Z: 11 6.412 1.648 0.472 0.416 0.800 0.500 CA 1.140 Z: 35 37.528 2.196 0.669 0.607 0.971 0.824 CB 1.634 35 residues pruned to eliminate duplicates Z: 7 5.226 1.738 0.266 0.810 0.833 0.667 CB 0.888 7 residues pruned to eliminate duplicates Z: 17 18.704 1.912 0.468 0.810 0.938 0.562 CB 1.356 17 residues pruned to eliminate duplicates Z: 29 30.690 1.916 0.912 0.744 1.000 0.464 CB 1.272 29 residues pruned to eliminate duplicates Z: 8 9.129 1.834 0.646 0.415 0.857 0.714 CB 1.457 8 residues pruned to eliminate duplicates Z: 17 16.888 1.913 0.530 0.797 0.938 0.688 CB 1.187 17 residues pruned to eliminate duplicates Z: 16 14.617 1.894 0.536 0.801 0.867 0.667 CB 1.150 16 residues pruned to eliminate duplicates Z: 46 36.873 2.105 0.694 0.575 0.889 0.667 CB 1.613 46 residues pruned to eliminate duplicates Z: 14 20.038 2.131 0.408 0.856 0.923 0.769 CB 1.480 14 residues pruned to eliminate duplicates Z: 41 24.226 1.922 0.670 0.544 0.875 0.400 CB 1.307 41 residues pruned to eliminate duplicates Z: 8 3.569 1.370 0.375 0.459 0.857 0.286 CB 0.872 Z: 20 9.667 1.660 0.551 0.405 0.842 0.474 CB 1.129 20 residues pruned to eliminate duplicates Z: 10 10.156 2.013 0.250 0.507 1.000 0.778 CB 1.335 10 residues pruned to eliminate duplicates Z: 10 3.364 1.545 0.007 0.546 0.778 0.444 CB 0.886 Z: 6 2.279 1.696 -0.026 0.280 0.800 0.600 CA 0.989 Z: 6 3.268 1.418 0.317 0.400 0.800 0.400 CB 1.087 Z: 7 9.714 1.950 0.398 0.674 1.000 0.833 CB 1.239 7 residues pruned to eliminate duplicates Z: 34 38.627 2.188 0.800 0.605 0.909 0.606 CB 1.699 34 residues pruned to eliminate duplicates Z: 8 6.414 1.516 0.939 0.561 0.857 0.571 CA 0.907 19 residues pruned to eliminate duplicates Z: 30 22.908 2.090 0.861 0.461 0.862 0.586 CB 1.321 30 residues pruned to eliminate duplicates Z: 26 30.836 1.987 0.949 0.801 1.000 0.680 CB 1.224 26 residues pruned to eliminate duplicates Z: 9 16.321 2.093 0.425 0.805 1.000 0.625 CB 1.482 9 residues pruned to eliminate duplicates Z: 7 8.763 1.841 0.204 0.817 1.000 0.667 CB 1.226 6 residues pruned to eliminate duplicates Z: 11 13.863 1.788 0.560 0.865 1.000 0.800 CB 1.151 11 residues pruned to eliminate duplicates Z: 19 39.238 2.262 0.746 0.838 1.000 0.778 CB 1.750 19 residues pruned to eliminate duplicates Z: 11 4.637 1.562 0.323 0.378 0.900 0.500 CB 0.898 Z: 7 2.599 1.656 0.290 0.279 0.833 0.500 CB 0.765 Z: 7 7.824 1.958 0.310 0.797 0.833 0.500 CB 1.152 Z: 11 6.789 1.752 0.413 0.512 0.700 0.500 CB 1.225 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 10.274 2.171 0.161 0.525 1.000 0.667 CB 1.623 7 residues pruned to eliminate duplicates Z: 21 20.819 2.123 0.427 0.663 0.900 0.550 CB 1.468 32 residues pruned to eliminate duplicates Z: 22 19.915 2.061 0.525 0.636 0.857 0.524 CB 1.420 22 residues pruned to eliminate duplicates Z: 21 27.532 2.130 0.724 0.730 0.950 0.550 CB 1.435 21 residues pruned to eliminate duplicates Z: 21 25.297 2.110 0.665 0.706 0.900 0.550 CB 1.483 34 residues pruned to eliminate duplicates Z: 13 10.933 1.939 0.392 0.773 0.750 0.417 CB 1.225 13 residues pruned to eliminate duplicates Z: 61 37.776 2.080 0.738 0.561 0.900 0.550 CB 1.414 98 residues pruned to eliminate duplicates Z: 18 20.880 2.047 0.806 0.684 0.882 0.412 CB 1.312 18 residues pruned to eliminate duplicates Z: 59 38.510 2.198 0.641 0.571 0.897 0.586 CB 1.460 59 residues pruned to eliminate duplicates Z: 16 16.349 2.053 0.600 0.742 0.733 0.267 CB 1.411 16 residues pruned to eliminate duplicates Z: 21 19.428 2.016 0.459 0.714 0.900 0.400 CB 1.351 21 residues pruned to eliminate duplicates Z: 19 17.865 2.005 0.680 0.664 0.889 0.333 CB 1.208 19 residues pruned to eliminate duplicates Z: 65 41.880 1.991 0.816 0.611 0.938 0.391 CB 1.390 66 residues pruned to eliminate duplicates Z: 15 17.999 2.122 0.556 0.839 0.857 0.500 CB 1.270 15 residues pruned to eliminate duplicates Z: 30 18.421 1.907 0.590 0.540 0.897 0.586 CB 1.209 21 residues pruned to eliminate duplicates Z: 15 23.821 2.125 0.801 0.815 1.000 0.571 CB 1.265 15 residues pruned to eliminate duplicates Z: 17 20.041 2.049 0.608 0.680 0.875 0.312 CB 1.473 17 residues pruned to eliminate duplicates Z: 17 24.221 2.037 0.721 0.789 1.000 0.562 CB 1.339 17 residues pruned to eliminate duplicates Z: 18 33.914 2.166 1.092 0.947 1.000 0.941 CB 1.255 18 residues pruned to eliminate duplicates Z: 19 32.416 2.168 1.019 0.851 0.944 0.889 CB 1.368 19 residues pruned to eliminate duplicates Z: 35 25.213 1.905 0.699 0.661 0.941 0.706 CB 1.223 35 residues pruned to eliminate duplicates Z: 16 42.742 2.276 1.179 0.951 1.000 0.867 CB 1.535 16 residues pruned to eliminate duplicates Z: 19 32.699 2.147 1.018 0.842 1.000 0.889 CB 1.326 19 residues pruned to eliminate duplicates Z: 26 29.206 2.003 0.984 0.784 0.960 0.840 CB 1.193 26 residues pruned to eliminate duplicates Z: 19 33.678 2.156 1.233 0.834 0.944 0.611 CB 1.308 19 residues pruned to eliminate duplicates Z: 25 29.533 2.048 0.998 0.776 0.917 0.708 CB 1.260 25 residues pruned to eliminate duplicates Z: 25 30.391 2.040 1.023 0.790 0.958 0.708 CB 1.216 25 residues pruned to eliminate duplicates Z: 13 29.211 2.128 1.058 0.835 0.917 0.583 CB 1.574 13 residues pruned to eliminate duplicates Z: 41 42.438 2.088 0.884 0.752 0.975 0.700 CB 1.397 41 residues pruned to eliminate duplicates Z: 62 45.978 2.100 0.801 0.649 0.984 0.639 CB 1.377 62 residues pruned to eliminate duplicates Z: 51 39.339 2.036 0.760 0.685 0.920 0.500 CB 1.424 51 residues pruned to eliminate duplicates Z: 41 41.158 2.082 0.909 0.741 0.950 0.625 CB 1.388 41 residues pruned to eliminate duplicates Z: 42 34.478 2.040 0.832 0.743 0.902 0.610 CB 1.285 42 residues pruned to eliminate duplicates Z: 41 39.056 2.083 0.869 0.712 0.925 0.575 CB 1.415 41 residues pruned to eliminate duplicates Z: 58 43.044 2.071 0.861 0.634 0.930 0.526 CB 1.402 58 residues pruned to eliminate duplicates Z: 42 38.547 2.049 0.880 0.747 0.976 0.488 CB 1.284 42 residues pruned to eliminate duplicates Z: 62 46.390 2.097 0.945 0.640 0.934 0.590 CB 1.367 62 residues pruned to eliminate duplicates Z: 50 42.616 2.033 0.895 0.692 0.939 0.510 CB 1.412 50 residues pruned to eliminate duplicates Z: 41 38.679 2.091 0.871 0.721 0.925 0.550 CB 1.385 41 residues pruned to eliminate duplicates Z: 81 44.053 2.072 0.758 0.579 0.887 0.425 CB 1.411 81 residues pruned to eliminate duplicates Z: 41 38.430 2.071 0.871 0.748 0.950 0.475 CB 1.322 41 residues pruned to eliminate duplicates Z: 41 31.724 2.018 0.859 0.724 0.875 0.450 CB 1.248 41 residues pruned to eliminate duplicates Z: 73 47.217 2.070 0.821 0.607 0.944 0.569 CB 1.412 73 residues pruned to eliminate duplicates Z: 60 40.246 2.025 0.815 0.607 0.966 0.593 CB 1.333 60 residues pruned to eliminate duplicates Z: 40 45.129 2.098 1.053 0.740 1.000 0.641 CB 1.353 40 residues pruned to eliminate duplicates Z: 62 44.917 2.104 0.884 0.627 0.934 0.656 CB 1.377 62 residues pruned to eliminate duplicates Z: 41 42.683 2.092 0.936 0.727 0.975 0.500 CB 1.393 41 residues pruned to eliminate duplicates Z: 31 28.826 1.966 0.829 0.699 0.967 0.367 CB 1.262 31 residues pruned to eliminate duplicates Z: 52 34.942 2.008 0.862 0.581 0.941 0.510 CB 1.286 52 residues pruned to eliminate duplicates Z: 53 34.689 1.980 0.858 0.586 0.942 0.538 CB 1.277 53 residues pruned to eliminate duplicates Z: 13 5.106 1.730 0.535 0.386 0.917 0.667 CB 0.683 13 residues pruned to eliminate duplicates Z: 30 31.259 1.964 1.019 0.721 0.966 0.517 CB 1.241 30 residues pruned to eliminate duplicates Z: 39 34.640 1.974 0.884 0.675 0.974 0.500 CB 1.321 39 residues pruned to eliminate duplicates Z: 35 33.442 2.031 0.865 0.695 0.971 0.735 CB 1.305 35 residues pruned to eliminate duplicates Z: 63 44.065 2.076 0.893 0.633 0.952 0.500 CB 1.321 63 residues pruned to eliminate duplicates Z: 47 39.191 2.011 0.868 0.697 0.957 0.522 CB 1.344 47 residues pruned to eliminate duplicates Z: 33 27.663 1.982 0.793 0.640 0.875 0.688 CB 1.379 33 residues pruned to eliminate duplicates Z: 64 35.227 2.014 0.684 0.502 0.937 0.540 CB 1.394 64 residues pruned to eliminate duplicates Z: 50 36.536 2.070 0.819 0.571 0.959 0.592 CB 1.350 50 residues pruned to eliminate duplicates Z: 64 44.004 2.083 0.877 0.599 0.952 0.540 CB 1.354 64 residues pruned to eliminate duplicates Z: 50 36.775 2.054 0.926 0.586 0.959 0.469 CB 1.274 50 residues pruned to eliminate duplicates Z: 28 17.455 1.958 0.711 0.355 0.889 0.593 CB 1.319 28 residues pruned to eliminate duplicates Z: 61 37.048 1.993 0.756 0.548 0.967 0.500 CB 1.349 61 residues pruned to eliminate duplicates Z: 22 21.659 2.053 0.865 0.506 0.905 0.714 CB 1.357 22 residues pruned to eliminate duplicates Z: 47 33.590 2.063 0.929 0.517 0.957 0.652 CB 1.280 47 residues pruned to eliminate duplicates Z: 54 35.715 2.005 0.885 0.583 0.962 0.547 CB 1.246 54 residues pruned to eliminate duplicates Z: 65 48.092 2.071 0.898 0.642 0.984 0.516 CB 1.360 65 residues pruned to eliminate duplicates Z: 63 45.703 2.085 0.916 0.611 0.984 0.645 CB 1.330 63 residues pruned to eliminate duplicates Z: 85 49.164 2.100 0.744 0.551 0.952 0.655 CB 1.463 81 residues pruned to eliminate duplicates Z: 7 9.628 1.561 1.163 0.529 1.000 0.667 CA 1.131 7 residues pruned to eliminate duplicates Z: 62 47.047 2.099 0.896 0.630 0.984 0.525 CB 1.361 62 residues pruned to eliminate duplicates Z: 22 22.740 2.087 0.746 0.514 0.952 0.619 CB 1.410 22 residues pruned to eliminate duplicates Z: 57 31.406 2.050 0.743 0.506 0.893 0.482 CB 1.308 57 residues pruned to eliminate duplicates Z: 13 16.480 2.105 0.686 0.506 0.917 0.500 CB 1.455 13 residues pruned to eliminate duplicates Z: 44 35.277 2.098 0.936 0.565 0.953 0.535 CB 1.304 44 residues pruned to eliminate duplicates Z: 12 17.867 2.238 0.567 0.574 1.000 0.636 CB 1.430 12 residues pruned to eliminate duplicates Z: 48 37.184 2.084 0.846 0.606 0.979 0.617 CB 1.302 48 residues pruned to eliminate duplicates Z: 53 35.538 2.042 0.749 0.558 0.962 0.442 CB 1.356 53 residues pruned to eliminate duplicates Z: 45 39.639 2.190 0.711 0.527 0.977 0.682 CB 1.589 45 residues pruned to eliminate duplicates Z: 56 39.337 2.153 0.610 0.519 0.964 0.764 CB 1.558 56 residues pruned to eliminate duplicates Z: 32 35.784 2.225 0.631 0.589 0.935 0.774 CB 1.738 32 residues pruned to eliminate duplicates Z: 6 8.120 1.795 0.559 0.589 0.800 0.200 CB 1.489 6 residues pruned to eliminate duplicates Z: 36 37.107 2.218 0.592 0.597 0.971 0.829 CB 1.668 36 residues pruned to eliminate duplicates Z: 36 39.115 2.231 0.596 0.611 1.000 0.857 CB 1.671 36 residues pruned to eliminate duplicates Z: 29 37.395 2.245 0.616 0.640 1.000 0.929 CB 1.709 29 residues pruned to eliminate duplicates Z: 36 39.031 2.198 0.695 0.607 0.971 0.829 CB 1.646 36 residues pruned to eliminate duplicates Z: 35 41.763 2.247 0.767 0.614 0.971 0.824 CB 1.668 35 residues pruned to eliminate duplicates Z: 23 29.365 2.040 0.649 0.740 0.955 0.773 CB 1.573 23 residues pruned to eliminate duplicates Z: 42 29.973 2.095 0.570 0.548 0.902 0.707 CB 1.504 42 residues pruned to eliminate duplicates Z: 37 36.911 2.167 0.718 0.581 0.972 0.750 CB 1.573 37 residues pruned to eliminate duplicates Z: 36 37.371 2.203 0.674 0.609 0.971 0.686 CB 1.591 36 residues pruned to eliminate duplicates Z: 36 40.553 2.212 0.707 0.629 1.000 0.743 CB 1.608 36 residues pruned to eliminate duplicates Z: 36 39.167 2.204 0.702 0.607 0.971 0.657 CB 1.641 36 residues pruned to eliminate duplicates Z: 19 42.222 2.317 0.898 0.852 1.000 0.611 CB 1.674 19 residues pruned to eliminate duplicates Z: 35 42.610 2.239 0.760 0.611 1.000 0.706 CB 1.669 35 residues pruned to eliminate duplicates Z: 38 36.623 2.168 0.674 0.583 0.973 0.676 CB 1.574 38 residues pruned to eliminate duplicates Z: 35 41.279 2.228 0.790 0.605 0.971 0.706 CB 1.656 35 residues pruned to eliminate duplicates Z: 29 39.048 2.245 0.685 0.645 1.000 0.786 CB 1.704 29 residues pruned to eliminate duplicates Z: 36 41.862 2.236 0.656 0.630 1.000 0.714 CB 1.691 36 residues pruned to eliminate duplicates Z: 36 39.151 2.191 0.689 0.584 0.971 0.771 CB 1.699 36 residues pruned to eliminate duplicates Z: 34 38.931 2.200 0.714 0.600 0.970 0.788 CB 1.684 34 residues pruned to eliminate duplicates Z: 62 42.599 2.173 0.707 0.527 0.934 0.721 CB 1.532 62 residues pruned to eliminate duplicates Z: 36 39.436 2.228 0.641 0.607 1.000 0.714 CB 1.647 36 residues pruned to eliminate duplicates Z: 22 40.989 2.251 0.799 0.778 1.000 0.714 CA 1.729 22 residues pruned to eliminate duplicates Z: 45 41.296 2.155 0.639 0.603 1.000 0.773 CB 1.598 45 residues pruned to eliminate duplicates Z: 36 36.516 2.219 0.530 0.607 1.000 0.686 CB 1.643 36 residues pruned to eliminate duplicates Z: 38 37.995 2.143 0.675 0.550 0.973 0.649 CA 1.702 38 residues pruned to eliminate duplicates Z: 36 39.265 2.235 0.567 0.635 1.000 0.857 CB 1.669 36 residues pruned to eliminate duplicates Z: 35 39.608 2.218 0.644 0.629 1.000 0.588 CB 1.650 35 residues pruned to eliminate duplicates Z: 35 37.285 2.241 0.643 0.585 0.971 0.706 CB 1.649 35 residues pruned to eliminate duplicates Z: 22 19.350 1.908 0.520 0.469 0.952 0.667 CB 1.578 22 residues pruned to eliminate duplicates Z: 21 22.881 1.986 0.637 0.529 0.950 0.550 CB 1.610 21 residues pruned to eliminate duplicates Z: 8 7.294 1.744 0.707 0.317 0.857 0.286 CA 1.323 8 residues pruned to eliminate duplicates Z: 22 17.789 1.963 0.434 0.479 0.905 0.476 CB 1.556 22 residues pruned to eliminate duplicates Z: 52 45.203 2.173 0.758 0.540 0.961 0.510 CB 1.659 52 residues pruned to eliminate duplicates Z: 39 40.894 2.225 0.711 0.608 0.974 0.737 CB 1.616 39 residues pruned to eliminate duplicates Z: 41 32.180 2.144 0.607 0.508 0.900 0.525 CB 1.628 41 residues pruned to eliminate duplicates Z: 56 38.048 2.153 0.699 0.531 0.855 0.673 CB 1.591 56 residues pruned to eliminate duplicates Z: 69 44.826 2.179 0.623 0.513 0.941 0.603 CB 1.614 69 residues pruned to eliminate duplicates Z: 6 4.519 1.542 0.519 0.480 1.000 0.600 CA 0.881 6 residues pruned to eliminate duplicates Z: 12 9.657 1.945 0.391 0.454 0.909 0.455 CB 1.242 12 residues pruned to eliminate duplicates Z: 7 13.931 2.238 0.494 0.516 1.000 0.500 CB 1.675 7 residues pruned to eliminate duplicates Z: 36 37.205 2.236 0.716 0.579 0.914 0.686 CB 1.662 36 residues pruned to eliminate duplicates Z: 34 39.941 2.307 0.672 0.594 0.939 0.697 CB 1.753 34 residues pruned to eliminate duplicates Z: 36 41.474 2.219 0.765 0.588 0.971 0.629 CB 1.693 36 residues pruned to eliminate duplicates Z: 35 38.225 2.269 0.590 0.604 0.971 0.735 CB 1.695 35 residues pruned to eliminate duplicates Z: 46 39.185 2.212 0.649 0.539 0.911 0.644 CB 1.691 46 residues pruned to eliminate duplicates Z: 46 31.803 2.127 0.510 0.506 0.889 0.644 CB 1.651 46 residues pruned to eliminate duplicates Z: 48 35.656 2.144 0.569 0.555 0.894 0.660 CB 1.641 48 residues pruned to eliminate duplicates Z: 35 40.379 2.226 0.783 0.583 0.971 0.647 CB 1.660 35 residues pruned to eliminate duplicates Z: 35 39.850 2.219 0.676 0.611 1.000 0.647 CB 1.653 35 residues pruned to eliminate duplicates Z: 34 36.941 2.274 0.719 0.587 0.909 0.636 CB 1.665 34 residues pruned to eliminate duplicates Z: 34 39.071 2.260 0.746 0.595 0.909 0.636 CB 1.732 34 residues pruned to eliminate duplicates Z: 33 39.152 2.312 0.586 0.620 0.969 0.656 CB 1.739 33 residues pruned to eliminate duplicates Z: 54 39.117 2.180 0.624 0.503 0.906 0.604 CB 1.670 54 residues pruned to eliminate duplicates Z: 31 38.346 2.322 0.724 0.652 0.900 0.733 CB 1.687 31 residues pruned to eliminate duplicates Z: 55 44.635 2.163 0.708 0.544 0.944 0.611 CB 1.667 55 residues pruned to eliminate duplicates Z: 40 38.809 2.171 0.773 0.551 0.949 0.564 CB 1.619 40 residues pruned to eliminate duplicates Z: 71 43.217 2.151 0.580 0.563 0.914 0.586 CB 1.564 69 residues pruned to eliminate duplicates Z: 18 52.326 2.414 1.027 0.873 1.000 0.941 CB 1.888 18 residues pruned to eliminate duplicates Z: 55 40.633 2.177 0.691 0.511 0.907 0.574 CB 1.637 23 residues pruned to eliminate duplicates Z: 18 51.594 2.395 1.032 0.862 1.000 0.706 CB 1.887 18 residues pruned to eliminate duplicates Z: 35 39.190 2.193 0.702 0.614 0.941 0.588 CB 1.718 35 residues pruned to eliminate duplicates Z: 18 43.653 2.396 0.781 0.835 1.000 0.824 CB 1.859 18 residues pruned to eliminate duplicates Z: 41 38.597 2.198 0.694 0.546 0.925 0.650 CB 1.693 41 residues pruned to eliminate duplicates Z: 39 33.200 2.128 0.601 0.561 0.947 0.737 CB 1.573 28 residues pruned to eliminate duplicates Z: 9 7.606 1.578 0.365 0.654 1.000 0.375 CA 1.082 Z: 6 4.487 1.931 -0.035 0.398 1.000 1.000 CA 1.199 Z: 6 5.708 1.631 0.335 0.431 1.000 0.800 CA 1.259 Z: 7 7.879 1.978 0.602 0.391 1.000 0.500 CA 1.139 Z: 7 6.873 1.663 1.156 0.416 0.833 0.333 CB 1.026 Z: 6 8.787 1.754 0.942 0.322 1.000 0.400 CA 1.404 Z: 18 23.097 1.978 0.443 0.685 0.941 0.412 N 1.760 18 residues pruned to eliminate duplicates Z: 41 27.931 2.078 0.578 0.530 0.900 0.450 CB 1.453 41 residues pruned to eliminate duplicates Z: 23 17.126 1.918 0.451 0.616 0.864 0.682 CB 1.362 23 residues pruned to eliminate duplicates Z: 21 17.934 1.944 0.541 0.649 0.850 0.500 CB 1.370 21 residues pruned to eliminate duplicates Z: 19 25.545 1.944 0.579 0.738 0.944 0.611 CB 1.677 19 residues pruned to eliminate duplicates Z: 70 36.969 1.980 0.716 0.611 0.957 0.638 CB 1.232 70 residues pruned to eliminate duplicates Z: 22 23.057 1.932 0.698 0.613 0.905 0.619 CB 1.522 22 residues pruned to eliminate duplicates Z: 18 23.719 2.001 0.390 0.741 1.000 0.471 CB 1.666 18 residues pruned to eliminate duplicates Z: 16 15.846 1.972 0.296 0.636 0.867 0.533 CA 1.625 16 residues pruned to eliminate duplicates Z: 25 15.151 1.790 0.542 0.550 0.875 0.542 CB 1.219 25 residues pruned to eliminate duplicates Z: 9 12.547 1.784 0.573 0.803 1.000 0.625 CB 1.213 9 residues pruned to eliminate duplicates Z: 11 11.337 1.643 0.640 0.817 1.000 0.600 CB 1.011 10 residues pruned to eliminate duplicates Z: 10 8.416 1.713 0.635 0.729 0.778 0.667 CB 1.048 10 residues pruned to eliminate duplicates Z: 13 7.655 1.600 0.433 0.648 0.833 0.583 CB 1.008 13 residues pruned to eliminate duplicates Z: 10 7.935 1.735 0.268 0.696 0.889 0.667 CA 1.132 10 residues pruned to eliminate duplicates Z: 8 11.580 1.794 0.646 0.780 0.857 0.714 CB 1.351 8 residues pruned to eliminate duplicates Z: 15 10.467 1.730 0.480 0.597 1.000 0.786 CB 0.996 15 residues pruned to eliminate duplicates Z: 13 8.972 1.711 0.470 0.632 0.917 0.667 CB 0.992 13 residues pruned to eliminate duplicates Z: 14 9.284 1.741 0.453 0.607 0.846 0.615 CB 1.087 14 residues pruned to eliminate duplicates Z: 13 11.014 1.733 0.264 0.696 1.000 0.750 CB 1.213 13 residues pruned to eliminate duplicates Z: 12 11.783 1.776 0.398 0.661 1.000 0.727 CB 1.232 12 residues pruned to eliminate duplicates Z: 11 11.398 1.805 0.280 0.742 1.000 0.900 CB 1.257 11 residues pruned to eliminate duplicates Z: 13 10.002 1.721 0.463 0.705 0.917 0.750 CB 1.038 13 residues pruned to eliminate duplicates Z: 17 8.492 1.701 0.442 0.571 0.875 0.562 CB 0.924 17 residues pruned to eliminate duplicates Z: 24 12.385 1.689 0.337 0.584 0.957 0.739 CB 1.103 21 residues pruned to eliminate duplicates 205 residues left after pruning, divided into chains as follows: A: 10 B: 108 C: 20 D: 67 CC for partial structure against native data = 39.50 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.388, Connect. = 0.749 for dens.mod. cycle 1 = 0.300, Contrast = 0.450, Connect. = 0.775 for dens.mod. cycle 2 = 0.300, Contrast = 0.535, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.541, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.548, Connect. = 0.806 for dens.mod. cycle 5 = 0.300, Contrast = 0.552, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.556, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.558, Connect. = 0.809 for dens.mod. cycle 8 = 0.300, Contrast = 0.560, Connect. = 0.810 for dens.mod. cycle 9 = 0.300, Contrast = 0.562, Connect. = 0.810 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1439 peaks > 0.5 sigma used to seed fragment search Space for about 304 unique residues taking solvent into account 349 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 46.858 2.390 0.877 0.863 1.000 0.882 CB 1.859 B: 9 17.788 1.982 0.506 0.913 1.000 0.750 CA 1.491 C: 17 32.693 2.209 0.836 0.955 1.000 0.875 CB 1.385 D: 20 32.413 2.185 0.957 0.741 0.947 0.632 CB 1.479 E: 6 7.635 1.665 0.695 0.684 0.800 0.600 CA 1.278 F: 18 47.320 2.385 0.927 0.855 1.000 0.765 CB 1.843 18 residues pruned to eliminate duplicates G: 19 43.725 2.308 0.916 0.841 1.000 0.611 CB 1.738 20 residues pruned to eliminate duplicates H: 19 52.816 2.289 1.222 0.891 0.944 0.667 CB 1.864 18 residues pruned to eliminate duplicates I: 18 50.527 2.362 1.020 0.880 1.000 0.941 CB 1.860 18 residues pruned to eliminate duplicates J: 18 48.521 2.385 0.929 0.865 1.000 0.765 CB 1.874 18 residues pruned to eliminate duplicates K: 19 46.448 2.322 0.929 0.876 0.944 0.889 CA 1.881 19 residues pruned to eliminate duplicates L: 15 35.018 2.319 0.799 0.876 0.929 0.714 CB 1.756 15 residues pruned to eliminate duplicates M: 65 47.975 2.171 0.672 0.574 0.953 0.656 CB 1.615 50 residues pruned to eliminate duplicates N: 18 40.651 2.371 0.675 0.834 1.000 0.765 CB 1.861 18 residues pruned to eliminate duplicates O: 34 30.705 2.233 0.480 0.610 0.939 0.667 CB 1.551 34 residues pruned to eliminate duplicates P: 20 30.199 2.214 0.548 0.789 0.947 0.684 CA 1.655 20 residues pruned to eliminate duplicates Q: 19 34.800 2.292 0.681 0.800 0.944 0.778 CB 1.734 19 residues pruned to eliminate duplicates R: 35 36.223 2.290 0.572 0.599 0.941 0.676 CB 1.669 35 residues pruned to eliminate duplicates S: 18 47.687 2.350 1.056 0.842 1.000 0.529 CB 1.784 19 residues pruned to eliminate duplicates T: 19 45.546 2.299 0.893 0.893 1.000 0.889 CB 1.770 19 residues pruned to eliminate duplicates U: 17 29.772 2.202 0.725 0.946 1.000 0.812 CB 1.355 17 residues pruned to eliminate duplicates V: 16 28.696 2.174 1.104 0.794 0.867 0.733 CB 1.445 W: 21 33.061 2.104 0.897 0.846 0.950 0.650 CB 1.449 17 residues pruned to eliminate duplicates X: 16 45.588 2.410 0.794 0.943 1.000 0.867 CB 1.886 16 residues pruned to eliminate duplicates Y: 18 39.381 2.375 0.571 0.870 1.000 0.941 CB 1.869 18 residues pruned to eliminate duplicates Z: 16 19.170 1.927 0.381 0.801 1.000 0.800 CB 1.429 9 residues pruned to eliminate duplicates Z: 17 22.077 1.854 0.477 0.863 1.000 0.750 CA 1.478 16 residues pruned to eliminate duplicates Z: 20 38.719 2.241 0.775 0.806 0.947 0.684 CB 1.805 20 residues pruned to eliminate duplicates Z: 19 35.953 2.303 0.699 0.807 0.944 0.833 CB 1.754 19 residues pruned to eliminate duplicates Z: 51 42.884 2.033 0.959 0.663 0.920 0.420 CB 1.422 37 residues pruned to eliminate duplicates Z: 17 22.404 1.865 0.740 0.754 0.938 0.688 CB 1.468 17 residues pruned to eliminate duplicates Z: 12 13.311 2.159 0.553 0.494 1.000 0.636 CB 1.204 Z: 51 37.830 2.061 0.861 0.554 0.980 0.520 CB 1.351 50 residues pruned to eliminate duplicates Z: 68 38.249 2.101 0.627 0.513 0.881 0.597 CB 1.533 68 residues pruned to eliminate duplicates Z: 68 36.176 2.001 0.748 0.540 0.940 0.507 CB 1.291 49 residues pruned to eliminate duplicates Z: 50 34.229 2.047 0.779 0.556 0.939 0.367 CB 1.355 50 residues pruned to eliminate duplicates Z: 20 35.080 1.999 0.853 0.921 1.000 0.842 CA 1.529 20 residues pruned to eliminate duplicates Z: 20 25.367 2.093 0.517 0.905 0.947 0.842 CB 1.377 20 residues pruned to eliminate duplicates Z: 19 41.402 2.290 1.039 0.823 0.944 0.611 CB 1.672 19 residues pruned to eliminate duplicates Z: 16 21.791 1.992 0.699 0.801 0.933 0.667 CB 1.370 17 residues pruned to eliminate duplicates Z: 16 20.415 2.012 0.365 0.749 1.000 0.600 CB 1.536 16 residues pruned to eliminate duplicates Z: 21 33.025 2.079 0.752 0.842 1.000 0.850 CA 1.511 21 residues pruned to eliminate duplicates Z: 36 41.357 2.223 0.727 0.617 1.000 0.771 CB 1.630 29 residues pruned to eliminate duplicates Z: 69 38.232 2.031 0.756 0.583 0.912 0.529 CB 1.317 70 residues pruned to eliminate duplicates Z: 36 38.930 2.212 0.688 0.577 1.000 0.743 CB 1.636 36 residues pruned to eliminate duplicates Z: 16 53.756 2.432 1.079 0.938 1.000 0.867 CB 1.909 16 residues pruned to eliminate duplicates Z: 17 33.803 2.271 0.693 0.860 0.938 0.688 CB 1.724 17 residues pruned to eliminate duplicates Z: 20 23.263 2.065 0.638 0.863 0.947 0.842 CB 1.222 20 residues pruned to eliminate duplicates Z: 18 47.569 2.369 0.902 0.891 1.000 1.000 CB 1.841 18 residues pruned to eliminate duplicates Z: 18 47.368 2.369 0.904 0.875 1.000 0.882 CB 1.852 18 residues pruned to eliminate duplicates Z: 14 19.477 2.034 0.482 0.801 0.923 0.769 CB 1.492 14 residues pruned to eliminate duplicates Z: 18 42.936 2.331 0.867 0.860 1.000 0.824 CB 1.760 18 residues pruned to eliminate duplicates Z: 19 33.883 2.042 0.908 0.874 1.000 0.667 CB 1.492 19 residues pruned to eliminate duplicates Z: 58 40.346 2.053 0.817 0.588 0.982 0.561 CB 1.339 58 residues pruned to eliminate duplicates Z: 52 33.534 2.043 0.787 0.554 0.941 0.588 CB 1.296 52 residues pruned to eliminate duplicates Z: 19 43.990 2.293 0.788 0.887 1.000 0.944 CA 1.824 19 residues pruned to eliminate duplicates Z: 55 23.622 1.989 0.486 0.416 0.889 0.463 CB 1.337 22 residues pruned to eliminate duplicates Z: 18 26.505 2.129 0.706 0.933 1.000 0.941 CB 1.235 18 residues pruned to eliminate duplicates Z: 20 41.608 2.239 0.936 0.812 0.947 0.842 CB 1.771 20 residues pruned to eliminate duplicates Z: 19 39.060 2.043 1.073 0.934 1.000 0.722 CB 1.515 19 residues pruned to eliminate duplicates Z: 15 22.931 2.021 0.657 0.798 0.929 0.786 CB 1.519 15 residues pruned to eliminate duplicates Z: 50 33.660 2.058 0.774 0.571 0.939 0.592 CB 1.310 50 residues pruned to eliminate duplicates Z: 19 34.653 2.052 0.894 0.942 1.000 1.000 CB 1.457 19 residues pruned to eliminate duplicates Z: 13 10.058 2.106 0.370 0.442 1.000 0.667 CB 1.068 13 residues pruned to eliminate duplicates Z: 69 45.163 2.172 0.622 0.551 0.941 0.632 CB 1.572 118 residues pruned to eliminate duplicates Z: 18 24.332 2.098 0.536 0.937 1.000 0.882 CB 1.274 18 residues pruned to eliminate duplicates Z: 40 27.400 1.890 0.845 0.585 0.949 0.487 CB 1.222 40 residues pruned to eliminate duplicates Z: 18 32.138 2.127 1.037 0.954 1.000 1.000 CB 1.237 18 residues pruned to eliminate duplicates Z: 19 38.237 2.284 0.741 0.828 1.000 0.722 CB 1.708 19 residues pruned to eliminate duplicates Z: 35 32.500 2.243 0.478 0.570 0.912 0.706 CB 1.722 35 residues pruned to eliminate duplicates Z: 67 47.165 2.161 0.603 0.595 0.955 0.652 CB 1.604 67 residues pruned to eliminate duplicates Z: 17 31.132 2.131 0.744 0.941 1.000 0.875 CB 1.453 17 residues pruned to eliminate duplicates Z: 19 31.611 2.019 0.791 0.920 1.000 0.944 CB 1.451 19 residues pruned to eliminate duplicates Z: 21 37.407 2.117 1.053 0.852 0.950 0.400 CB 1.499 21 residues pruned to eliminate duplicates Z: 20 35.405 2.239 0.563 0.824 1.000 0.737 CA 1.753 20 residues pruned to eliminate duplicates Z: 18 35.942 2.105 1.038 0.931 1.000 0.765 CB 1.420 18 residues pruned to eliminate duplicates Z: 39 27.671 1.964 0.773 0.659 0.921 0.658 CB 1.208 39 residues pruned to eliminate duplicates Z: 33 23.190 2.025 0.603 0.477 0.938 0.656 CB 1.378 Z: 15 24.665 2.011 0.584 0.813 1.000 0.500 CB 1.576 15 residues pruned to eliminate duplicates Z: 8 13.874 2.104 0.649 0.534 1.000 0.571 CB 1.462 8 residues pruned to eliminate duplicates Z: 10 5.001 1.685 0.103 0.410 1.000 0.556 CB 0.985 Z: 8 4.202 1.693 0.552 0.538 0.714 0.714 CB 0.815 8 residues pruned to eliminate duplicates Z: 15 22.604 2.014 0.630 0.811 0.929 0.714 CB 1.511 16 residues pruned to eliminate duplicates Z: 33 31.350 2.161 0.720 0.514 0.875 0.625 CB 1.680 33 residues pruned to eliminate duplicates Z: 11 13.739 1.789 0.502 0.843 1.000 0.800 CB 1.204 Z: 14 17.287 1.903 0.655 0.839 1.000 0.538 CB 1.137 16 residues pruned to eliminate duplicates Z: 18 31.187 2.134 0.637 0.885 1.000 0.882 CB 1.564 18 residues pruned to eliminate duplicates Z: 11 12.759 1.816 0.427 0.862 1.000 0.900 CB 1.143 11 residues pruned to eliminate duplicates Z: 6 4.774 1.343 0.932 0.813 1.000 0.600 N 0.627 6 residues pruned to eliminate duplicates Z: 18 26.300 2.119 0.727 0.924 1.000 0.706 CB 1.224 18 residues pruned to eliminate duplicates Z: 14 14.619 1.889 0.685 0.788 0.923 0.615 CB 1.072 14 residues pruned to eliminate duplicates Z: 29 37.448 2.244 0.696 0.642 0.964 0.679 CB 1.688 29 residues pruned to eliminate duplicates Z: 7 11.343 2.234 0.199 0.663 1.000 0.833 CA 1.487 10 residues pruned to eliminate duplicates Z: 14 23.655 2.091 0.706 0.798 0.923 0.692 CB 1.535 15 residues pruned to eliminate duplicates Z: 7 5.420 2.023 0.021 0.434 0.833 0.500 CB 1.376 7 residues pruned to eliminate duplicates Z: 15 23.715 2.098 0.544 0.933 1.000 1.000 CB 1.366 15 residues pruned to eliminate duplicates Z: 18 27.614 2.123 0.650 0.938 1.000 0.882 CB 1.330 16 residues pruned to eliminate duplicates Z: 10 13.289 1.965 0.274 0.875 1.000 1.000 CB 1.287 10 residues pruned to eliminate duplicates Z: 15 14.745 1.860 0.744 0.825 0.929 0.571 CB 0.987 15 residues pruned to eliminate duplicates Z: 9 21.655 2.140 1.031 0.830 0.875 0.625 CB 1.514 9 residues pruned to eliminate duplicates Z: 14 14.253 1.892 0.637 0.818 1.000 0.385 CB 0.969 14 residues pruned to eliminate duplicates Z: 6 6.018 1.404 1.058 0.824 1.000 0.800 CB 0.703 6 residues pruned to eliminate duplicates Z: 19 30.889 2.020 0.744 0.923 0.944 0.778 CB 1.537 19 residues pruned to eliminate duplicates Z: 29 20.563 2.080 0.567 0.476 0.857 0.679 CB 1.425 20 residues pruned to eliminate duplicates Z: 13 18.368 2.018 0.886 0.511 1.000 0.667 CB 1.378 13 residues pruned to eliminate duplicates Z: 16 20.676 1.957 0.316 0.853 1.000 0.867 CB 1.532 15 residues pruned to eliminate duplicates Z: 59 28.218 2.023 0.582 0.445 0.897 0.586 CB 1.367 41 residues pruned to eliminate duplicates Z: 15 14.279 1.845 0.523 0.814 1.000 0.571 CB 1.033 15 residues pruned to eliminate duplicates Z: 18 35.031 2.128 0.867 0.898 1.000 0.941 CB 1.529 18 residues pruned to eliminate duplicates Z: 35 28.570 2.008 0.703 0.691 0.971 0.765 CB 1.240 35 residues pruned to eliminate duplicates Z: 18 39.493 2.320 0.739 0.840 1.000 0.824 CB 1.773 18 residues pruned to eliminate duplicates Z: 8 14.144 1.974 0.747 0.657 1.000 0.857 CB 1.340 11 residues pruned to eliminate duplicates Z: 9 3.777 1.576 -0.020 0.372 0.875 0.250 N 1.133 Z: 18 44.845 2.350 0.891 0.864 1.000 0.765 CB 1.794 18 residues pruned to eliminate duplicates Z: 33 26.561 2.016 0.657 0.520 0.906 0.562 CB 1.522 33 residues pruned to eliminate duplicates Z: 16 14.154 1.807 0.803 0.746 0.933 0.267 CB 0.965 16 residues pruned to eliminate duplicates Z: 29 40.100 2.228 0.745 0.633 1.000 0.786 CB 1.720 29 residues pruned to eliminate duplicates Z: 19 30.656 2.026 0.892 0.901 1.000 0.833 CB 1.345 19 residues pruned to eliminate duplicates Z: 23 11.702 1.715 0.428 0.453 0.955 0.591 CB 1.120 23 residues pruned to eliminate duplicates Z: 16 17.143 1.844 0.685 0.823 1.000 0.533 CB 1.077 15 residues pruned to eliminate duplicates Z: 15 22.939 2.007 0.813 0.791 0.929 0.643 CB 1.405 15 residues pruned to eliminate duplicates Z: 37 35.144 2.164 0.621 0.592 0.944 0.750 CB 1.619 37 residues pruned to eliminate duplicates Z: 40 20.976 1.969 0.669 0.439 0.897 0.538 CB 1.213 40 residues pruned to eliminate duplicates Z: 49 31.178 1.931 0.742 0.659 0.958 0.667 CB 1.205 47 residues pruned to eliminate duplicates Z: 13 19.313 2.124 0.502 0.787 0.917 0.750 CB 1.481 13 residues pruned to eliminate duplicates Z: 8 4.058 1.568 0.507 0.384 0.857 0.714 CB 0.857 Z: 20 28.699 1.938 0.959 0.898 0.895 0.684 CB 1.386 20 residues pruned to eliminate duplicates Z: 7 6.019 1.658 0.082 0.458 1.000 0.667 CA 1.430 7 residues pruned to eliminate duplicates Z: 10 12.253 1.842 0.497 0.878 1.000 0.778 CB 1.075 12 residues pruned to eliminate duplicates Z: 18 39.301 2.305 0.864 0.872 0.941 0.706 CB 1.718 18 residues pruned to eliminate duplicates Z: 28 39.624 2.271 0.754 0.635 0.963 0.704 CB 1.752 28 residues pruned to eliminate duplicates Z: 12 10.984 1.954 0.372 0.821 0.818 0.727 CB 1.143 12 residues pruned to eliminate duplicates Z: 42 24.124 1.930 0.765 0.522 0.829 0.537 CB 1.305 42 residues pruned to eliminate duplicates Z: 12 13.751 1.687 0.768 0.823 1.000 0.727 CB 1.051 10 residues pruned to eliminate duplicates Z: 13 11.474 1.872 0.740 0.742 0.833 0.667 CB 0.983 13 residues pruned to eliminate duplicates Z: 62 39.665 2.060 0.770 0.629 0.934 0.689 CB 1.321 62 residues pruned to eliminate duplicates Z: 9 10.647 1.853 0.556 0.656 1.000 0.750 CB 1.129 9 residues pruned to eliminate duplicates Z: 17 39.306 2.122 1.156 0.957 1.000 0.750 CB 1.475 17 residues pruned to eliminate duplicates Z: 18 44.641 2.352 0.839 0.856 1.000 0.882 CB 1.846 18 residues pruned to eliminate duplicates Z: 18 33.923 2.091 0.849 0.902 1.000 0.882 CA 1.518 18 residues pruned to eliminate duplicates Z: 6 7.383 2.003 0.274 0.681 1.000 0.600 CB 1.096 6 residues pruned to eliminate duplicates Z: 11 12.214 1.773 0.352 0.839 1.000 0.700 CB 1.203 11 residues pruned to eliminate duplicates Z: 14 14.218 1.902 0.604 0.817 0.846 0.692 CB 1.160 14 residues pruned to eliminate duplicates Z: 10 11.809 1.695 0.853 0.817 0.889 0.778 CB 1.070 Z: 19 33.617 2.266 0.604 0.795 1.000 0.889 CB 1.684 19 residues pruned to eliminate duplicates Z: 16 20.567 1.896 0.788 0.766 0.867 0.467 CB 1.428 16 residues pruned to eliminate duplicates Z: 54 33.332 2.029 0.695 0.625 0.925 0.528 CB 1.281 110 residues pruned to eliminate duplicates Z: 61 40.002 2.045 0.660 0.562 0.900 0.667 CB 1.591 61 residues pruned to eliminate duplicates Z: 33 18.269 1.974 0.567 0.384 0.969 0.594 CB 1.219 33 residues pruned to eliminate duplicates Z: 10 12.292 1.889 0.445 0.841 1.000 0.889 CB 1.120 10 residues pruned to eliminate duplicates Z: 41 40.234 2.038 1.013 0.742 0.925 0.550 CB 1.350 41 residues pruned to eliminate duplicates Z: 18 32.136 2.066 0.806 0.926 1.000 0.647 CB 1.465 18 residues pruned to eliminate duplicates Z: 10 3.833 1.665 0.321 0.353 0.556 0.333 CB 1.226 Z: 19 37.586 2.056 1.108 0.945 1.000 0.722 CB 1.414 19 residues pruned to eliminate duplicates Z: 15 13.914 1.874 0.670 0.854 0.857 0.571 CB 1.023 15 residues pruned to eliminate duplicates Z: 33 14.072 1.905 0.556 0.376 0.781 0.406 CB 1.226 Z: 17 28.602 2.154 0.680 0.943 1.000 0.875 CB 1.369 17 residues pruned to eliminate duplicates Z: 27 22.217 2.049 0.723 0.505 0.923 0.577 CB 1.330 33 residues pruned to eliminate duplicates Z: 9 14.553 1.914 0.837 0.848 0.875 0.375 CB 1.241 9 residues pruned to eliminate duplicates Z: 18 33.670 2.167 1.064 0.895 0.941 0.765 CB 1.391 18 residues pruned to eliminate duplicates Z: 10 20.527 2.238 0.484 0.853 0.889 0.556 CA 1.712 10 residues pruned to eliminate duplicates Z: 52 22.302 1.924 0.535 0.450 0.882 0.588 CB 1.261 27 residues pruned to eliminate duplicates Z: 11 4.269 1.637 0.625 0.201 0.700 0.300 CA 1.035 6 residues pruned to eliminate duplicates Z: 15 15.804 1.842 0.576 0.855 1.000 0.500 CB 1.074 15 residues pruned to eliminate duplicates 7 1.651 1.339 -0.058 0.254 0.667 0.500 N 1.063 ? Z: 21 31.617 2.026 1.088 0.837 0.950 0.450 CB 1.316 21 residues pruned to eliminate duplicates Z: 8 7.550 1.975 0.530 0.496 0.714 0.571 CB 1.327 8 residues pruned to eliminate duplicates Z: 42 30.800 2.071 0.631 0.562 0.951 0.683 CB 1.411 62 residues pruned to eliminate duplicates Z: 11 6.400 1.612 0.263 0.408 0.900 0.500 CB 1.217 Z: 19 29.719 2.021 0.809 0.856 1.000 0.778 CB 1.413 19 residues pruned to eliminate duplicates Z: 17 26.758 2.133 0.494 0.955 1.000 1.000 CB 1.443 17 residues pruned to eliminate duplicates Z: 8 10.824 1.929 0.380 0.639 1.000 0.714 CB 1.349 11 residues pruned to eliminate duplicates Z: 33 29.182 2.155 0.580 0.618 0.906 0.750 CB 1.495 33 residues pruned to eliminate duplicates Z: 74 44.255 2.051 0.839 0.599 0.932 0.616 CB 1.341 74 residues pruned to eliminate duplicates Z: 9 10.144 1.813 0.510 0.852 1.000 0.875 CB 0.969 9 residues pruned to eliminate duplicates Z: 19 33.822 2.043 0.846 0.917 1.000 0.833 CB 1.491 19 residues pruned to eliminate duplicates Z: 11 8.512 1.770 0.326 0.841 0.900 0.700 CB 0.950 11 residues pruned to eliminate duplicates Z: 6 8.568 2.083 -0.158 0.876 1.000 1.000 CA 1.587 6 residues pruned to eliminate duplicates 6 1.119 1.435 0.276 0.386 0.800 0.600 N 0.385 ? Z: 10 10.161 1.795 0.569 0.833 0.889 0.444 CB 1.015 10 residues pruned to eliminate duplicates Z: 15 15.475 1.966 0.625 0.442 0.929 0.500 CB 1.479 Z: 10 10.055 1.738 0.435 0.821 0.889 0.667 CA 1.144 10 residues pruned to eliminate duplicates Z: 47 29.338 1.880 0.655 0.680 0.978 0.630 CB 1.204 47 residues pruned to eliminate duplicates 7 1.705 1.358 0.229 0.485 0.667 0.333 CB 0.635 ? Z: 9 3.922 1.455 0.055 0.555 0.750 0.250 N 1.141 Z: 57 42.272 2.170 0.659 0.515 0.946 0.696 CB 1.634 75 residues pruned to eliminate duplicates Z: 15 25.755 1.984 0.603 0.822 1.000 0.786 CB 1.637 15 residues pruned to eliminate duplicates Z: 8 4.595 1.503 0.511 0.351 0.857 0.286 N 1.048 Z: 16 40.797 2.236 1.121 0.951 1.000 0.733 CB 1.530 16 residues pruned to eliminate duplicates Z: 15 15.737 1.887 0.697 0.828 1.000 0.500 CB 0.989 15 residues pruned to eliminate duplicates Z: 68 38.414 2.020 0.764 0.594 0.940 0.612 CB 1.281 68 residues pruned to eliminate duplicates Z: 6 3.549 1.406 0.861 0.368 1.000 0.600 CA 0.699 Z: 9 7.815 1.675 0.389 0.549 0.875 0.625 CB 1.294 9 residues pruned to eliminate duplicates Z: 10 9.887 1.833 0.356 0.828 0.889 0.333 CB 1.123 10 residues pruned to eliminate duplicates Z: 7 7.301 1.647 0.679 0.745 1.000 1.000 CB 0.866 Z: 22 15.765 2.041 0.633 0.538 0.857 0.714 CB 1.160 22 residues pruned to eliminate duplicates Z: 21 31.231 2.034 0.850 0.821 1.000 0.300 CB 1.405 21 residues pruned to eliminate duplicates Z: 61 40.421 2.088 0.831 0.602 0.917 0.667 CB 1.351 61 residues pruned to eliminate duplicates Z: 6 4.813 1.651 0.337 0.762 0.800 0.400 N 0.966 Z: 6 5.878 1.620 0.192 0.830 1.000 1.000 CB 1.023 6 residues pruned to eliminate duplicates Z: 34 29.169 1.995 0.707 0.627 0.970 0.455 CB 1.364 34 residues pruned to eliminate duplicates Z: 10 4.508 1.537 0.365 0.221 0.778 0.222 CB 1.277 10 residues pruned to eliminate duplicates Z: 15 18.886 2.053 0.506 0.783 0.857 0.571 CB 1.484 15 residues pruned to eliminate duplicates Z: 47 24.868 2.009 0.666 0.573 0.891 0.391 CB 1.145 47 residues pruned to eliminate duplicates Z: 33 21.484 1.937 0.580 0.527 0.844 0.594 CB 1.432 33 residues pruned to eliminate duplicates Z: 14 21.377 2.110 0.723 0.765 0.923 0.769 CB 1.396 14 residues pruned to eliminate duplicates Z: 56 35.916 2.137 0.665 0.480 0.873 0.600 CB 1.592 56 residues pruned to eliminate duplicates Z: 15 14.256 1.855 0.506 0.830 1.000 0.571 CB 1.025 15 residues pruned to eliminate duplicates Z: 16 20.183 2.042 0.663 0.415 1.000 0.733 CB 1.678 16 residues pruned to eliminate duplicates Z: 10 2.377 1.553 0.164 0.290 0.667 0.333 CB 0.832 10 residues pruned to eliminate duplicates Z: 49 31.760 2.037 0.581 0.497 0.938 0.646 CB 1.523 49 residues pruned to eliminate duplicates Z: 11 9.296 1.811 0.475 0.848 0.900 0.400 CB 0.907 11 residues pruned to eliminate duplicates Z: 9 9.626 1.851 0.576 0.561 0.875 0.875 CB 1.257 9 residues pruned to eliminate duplicates Z: 37 23.920 2.013 0.568 0.452 0.861 0.528 CB 1.541 37 residues pruned to eliminate duplicates Z: 8 7.334 1.683 0.286 0.849 1.000 1.000 CB 0.949 8 residues pruned to eliminate duplicates Z: 14 41.979 2.308 1.081 0.896 0.923 0.923 CB 1.881 14 residues pruned to eliminate duplicates Z: 44 31.364 2.183 0.443 0.525 0.953 0.767 CB 1.554 44 residues pruned to eliminate duplicates Z: 7 2.835 1.430 -0.028 0.261 1.000 0.500 CB 1.095 Z: 11 10.694 1.691 0.634 0.808 0.900 0.700 CB 1.039 10 residues pruned to eliminate duplicates Z: 15 24.194 2.077 0.708 0.802 0.929 0.571 CB 1.508 15 residues pruned to eliminate duplicates Z: 17 10.855 1.950 0.319 0.430 0.812 0.438 CA 1.396 17 residues pruned to eliminate duplicates Z: 11 5.650 1.581 0.328 0.468 0.800 0.600 CB 1.098 8 residues pruned to eliminate duplicates Z: 24 39.057 2.245 0.780 0.689 1.000 0.652 CB 1.715 24 residues pruned to eliminate duplicates Z: 80 39.868 2.148 0.493 0.538 0.886 0.658 CB 1.521 47 residues pruned to eliminate duplicates 8 1.399 1.503 0.008 0.094 0.714 0.429 CB 0.823 ? Z: 8 7.599 1.644 0.291 0.820 1.000 0.714 CB 1.026 8 residues pruned to eliminate duplicates Z: 18 32.291 2.149 0.800 0.952 1.000 0.706 CB 1.394 18 residues pruned to eliminate duplicates Z: 28 16.679 1.998 0.556 0.336 0.852 0.519 CB 1.450 28 residues pruned to eliminate duplicates Z: 12 27.985 2.015 1.251 0.916 1.000 0.727 CB 1.314 12 residues pruned to eliminate duplicates Z: 19 14.561 2.001 0.587 0.430 0.833 0.667 CB 1.394 19 residues pruned to eliminate duplicates Z: 22 13.907 1.919 0.537 0.388 0.810 0.619 CA 1.431 22 residues pruned to eliminate duplicates Z: 71 34.026 2.029 0.584 0.517 0.943 0.529 CB 1.321 71 residues pruned to eliminate duplicates Z: 52 30.768 1.989 0.697 0.514 0.980 0.549 CB 1.284 52 residues pruned to eliminate duplicates Z: 21 28.105 2.088 0.689 0.834 0.950 0.600 CB 1.407 21 residues pruned to eliminate duplicates Z: 8 4.320 1.761 -0.097 0.470 0.714 0.429 CB 1.482 Z: 10 12.483 1.853 0.751 0.837 0.889 0.889 CB 1.079 10 residues pruned to eliminate duplicates Z: 37 24.766 2.021 0.587 0.416 0.972 0.556 CB 1.444 21 residues pruned to eliminate duplicates Z: 22 35.979 2.027 1.120 0.861 1.000 0.619 CB 1.343 22 residues pruned to eliminate duplicates Z: 6 4.316 1.486 0.726 0.748 0.800 0.400 CB 0.754 Z: 8 4.668 1.588 -0.162 0.740 1.000 0.571 CB 1.069 6 residues pruned to eliminate duplicates Z: 18 45.524 2.361 0.833 0.909 1.000 0.824 CB 1.811 18 residues pruned to eliminate duplicates Z: 9 5.029 1.827 0.152 0.376 0.750 0.500 CA 1.286 9 residues pruned to eliminate duplicates Z: 22 23.871 2.083 0.374 0.858 1.000 0.857 CB 1.340 22 residues pruned to eliminate duplicates Z: 18 41.113 2.102 1.250 0.935 0.941 0.471 CB 1.562 18 residues pruned to eliminate duplicates Z: 52 37.346 2.172 0.524 0.621 0.902 0.667 CB 1.564 52 residues pruned to eliminate duplicates Z: 38 33.899 2.114 0.650 0.587 0.919 0.676 CB 1.600 38 residues pruned to eliminate duplicates Z: 21 13.387 1.752 0.425 0.552 0.850 0.500 CB 1.341 21 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 11.071 1.759 0.339 0.828 1.000 0.778 CA 1.179 10 residues pruned to eliminate duplicates Z: 10 11.321 1.757 0.622 0.806 0.889 0.556 CA 1.140 10 residues pruned to eliminate duplicates Z: 15 6.928 1.574 0.403 0.510 0.857 0.357 CB 0.968 15 residues pruned to eliminate duplicates Z: 11 10.166 1.720 0.479 0.680 1.000 0.500 CB 1.070 11 residues pruned to eliminate duplicates Z: 11 9.064 1.731 0.533 0.714 0.800 0.700 CB 1.112 11 residues pruned to eliminate duplicates Z: 12 6.845 1.568 0.608 0.660 0.727 0.727 CB 0.971 12 residues pruned to eliminate duplicates Z: 9 9.204 1.812 0.470 0.794 0.750 0.625 CB 1.259 9 residues pruned to eliminate duplicates Z: 12 9.087 1.664 0.627 0.617 0.909 0.545 CB 0.996 12 residues pruned to eliminate duplicates Z: 15 10.636 1.820 0.404 0.611 1.000 0.786 CB 1.002 15 residues pruned to eliminate duplicates Z: 17 11.839 1.872 0.228 0.568 1.000 0.688 CB 1.206 17 residues pruned to eliminate duplicates Z: 22 9.482 1.689 0.657 0.451 0.810 0.429 CB 0.960 13 residues pruned to eliminate duplicates Z: 12 11.400 1.689 0.511 0.831 1.000 0.727 CB 1.011 12 residues pruned to eliminate duplicates Z: 40 29.694 1.981 0.656 0.745 1.000 0.795 CB 1.164 40 residues pruned to eliminate duplicates Z: 39 27.376 1.967 0.585 0.730 0.921 0.868 CB 1.258 39 residues pruned to eliminate duplicates Z: 16 13.145 1.860 0.339 0.626 1.000 0.733 CB 1.210 27 residues pruned to eliminate duplicates Z: 12 13.817 1.711 0.774 0.856 0.909 0.818 CB 1.114 12 residues pruned to eliminate duplicates Z: 14 11.743 1.864 0.593 0.577 0.923 0.615 CB 1.103 14 residues pruned to eliminate duplicates Z: 39 24.617 1.940 0.529 0.705 0.947 0.763 CB 1.179 39 residues pruned to eliminate duplicates Z: 16 12.159 1.793 0.434 0.573 1.000 0.800 CB 1.137 16 residues pruned to eliminate duplicates Z: 29 29.117 2.023 0.620 0.774 1.000 0.857 CB 1.318 29 residues pruned to eliminate duplicates Z: 20 14.292 1.815 0.497 0.557 0.947 0.632 CB 1.205 20 residues pruned to eliminate duplicates Z: 17 24.871 2.108 0.407 0.943 1.000 1.000 CB 1.453 17 residues pruned to eliminate duplicates Z: 18 37.476 2.187 1.156 0.890 0.941 0.882 CB 1.473 18 residues pruned to eliminate duplicates Z: 27 26.465 2.025 0.925 0.712 0.885 0.692 CB 1.242 27 residues pruned to eliminate duplicates Z: 74 33.769 2.036 0.642 0.526 0.890 0.644 CB 1.294 74 residues pruned to eliminate duplicates Z: 48 31.906 2.072 0.667 0.622 0.957 0.745 CB 1.254 48 residues pruned to eliminate duplicates Z: 17 38.300 2.181 1.199 0.954 1.000 0.812 CB 1.373 17 residues pruned to eliminate duplicates Z: 68 33.543 1.944 0.784 0.524 0.881 0.552 CB 1.310 68 residues pruned to eliminate duplicates Z: 18 31.514 2.149 1.032 0.938 1.000 0.882 CB 1.217 18 residues pruned to eliminate duplicates Z: 37 29.033 2.005 0.804 0.674 0.944 0.556 CB 1.207 37 residues pruned to eliminate duplicates Z: 18 36.368 2.137 1.162 0.889 1.000 0.882 CB 1.374 18 residues pruned to eliminate duplicates Z: 12 28.716 2.209 1.081 0.850 0.909 0.727 CB 1.535 12 residues pruned to eliminate duplicates Z: 63 43.955 2.066 0.837 0.617 0.935 0.597 CB 1.408 63 residues pruned to eliminate duplicates Z: 42 43.405 2.060 0.835 0.719 0.976 0.610 CB 1.508 42 residues pruned to eliminate duplicates Z: 31 28.075 2.011 0.661 0.702 0.900 0.700 CB 1.418 31 residues pruned to eliminate duplicates Z: 30 31.411 2.010 0.755 0.719 0.966 0.655 CB 1.406 30 residues pruned to eliminate duplicates Z: 40 37.865 2.034 0.840 0.684 0.923 0.462 CB 1.483 40 residues pruned to eliminate duplicates Z: 27 30.446 2.055 0.941 0.714 0.923 0.654 CB 1.336 27 residues pruned to eliminate duplicates Z: 48 40.639 2.038 0.883 0.671 0.915 0.468 CB 1.442 48 residues pruned to eliminate duplicates Z: 41 39.664 2.065 0.832 0.707 0.950 0.475 CB 1.446 41 residues pruned to eliminate duplicates Z: 42 39.058 2.053 0.857 0.744 0.951 0.537 CB 1.352 42 residues pruned to eliminate duplicates Z: 63 44.924 2.084 0.755 0.628 0.952 0.500 CB 1.454 63 residues pruned to eliminate duplicates Z: 66 30.957 1.961 0.684 0.478 0.862 0.538 CB 1.380 66 residues pruned to eliminate duplicates Z: 60 32.762 2.006 0.750 0.518 0.915 0.559 CB 1.304 60 residues pruned to eliminate duplicates Z: 48 32.512 2.091 0.735 0.607 0.894 0.511 CB 1.321 48 residues pruned to eliminate duplicates Z: 40 38.285 2.033 0.871 0.693 0.923 0.487 CB 1.464 40 residues pruned to eliminate duplicates Z: 64 46.065 2.085 0.822 0.636 0.984 0.667 CB 1.366 64 residues pruned to eliminate duplicates Z: 37 30.854 1.995 0.785 0.634 0.944 0.556 CB 1.348 37 residues pruned to eliminate duplicates Z: 64 42.866 2.068 0.872 0.616 0.937 0.508 CB 1.335 64 residues pruned to eliminate duplicates Z: 63 43.346 2.059 0.840 0.612 0.935 0.452 CB 1.398 63 residues pruned to eliminate duplicates Z: 27 29.940 2.052 0.887 0.684 1.000 0.462 CB 1.281 27 residues pruned to eliminate duplicates Z: 43 42.786 2.045 0.888 0.727 0.976 0.690 CB 1.428 43 residues pruned to eliminate duplicates Z: 41 41.557 2.005 0.992 0.687 0.950 0.500 CB 1.458 41 residues pruned to eliminate duplicates Z: 41 43.465 2.066 0.949 0.737 0.975 0.500 CB 1.415 41 residues pruned to eliminate duplicates Z: 55 42.026 1.990 0.894 0.691 0.963 0.537 CB 1.323 55 residues pruned to eliminate duplicates Z: 42 41.688 2.064 0.903 0.735 0.951 0.537 CB 1.411 42 residues pruned to eliminate duplicates Z: 32 29.625 1.994 0.875 0.651 0.903 0.516 CB 1.369 32 residues pruned to eliminate duplicates Z: 68 42.032 2.024 0.838 0.581 0.955 0.388 CB 1.338 68 residues pruned to eliminate duplicates Z: 48 38.004 2.069 0.892 0.582 0.979 0.468 CB 1.337 48 residues pruned to eliminate duplicates Z: 43 37.478 2.032 0.821 0.708 0.976 0.500 CB 1.326 43 residues pruned to eliminate duplicates Z: 64 39.118 2.016 0.812 0.627 0.937 0.476 CB 1.278 64 residues pruned to eliminate duplicates Z: 63 42.054 2.079 0.803 0.616 0.935 0.403 CB 1.365 63 residues pruned to eliminate duplicates Z: 51 40.591 2.046 0.801 0.602 0.980 0.560 CB 1.443 51 residues pruned to eliminate duplicates Z: 62 45.621 2.092 0.901 0.596 0.967 0.475 CB 1.386 62 residues pruned to eliminate duplicates Z: 38 34.077 1.992 0.820 0.628 0.946 0.541 CB 1.449 38 residues pruned to eliminate duplicates Z: 42 29.882 1.954 0.813 0.560 0.878 0.537 CB 1.417 42 residues pruned to eliminate duplicates Z: 64 45.005 2.066 0.782 0.608 1.000 0.619 CB 1.390 64 residues pruned to eliminate duplicates Z: 48 35.375 2.052 0.823 0.571 0.957 0.532 CB 1.346 48 residues pruned to eliminate duplicates Z: 42 32.144 1.944 0.737 0.588 0.976 0.512 CB 1.401 42 residues pruned to eliminate duplicates Z: 64 45.030 2.067 0.839 0.585 0.984 0.492 CB 1.398 64 residues pruned to eliminate duplicates Z: 62 45.757 2.099 0.868 0.589 0.967 0.574 CB 1.418 62 residues pruned to eliminate duplicates Z: 61 48.081 2.117 0.897 0.608 0.967 0.483 CB 1.443 61 residues pruned to eliminate duplicates Z: 49 35.238 2.078 0.817 0.578 0.958 0.583 CB 1.303 49 residues pruned to eliminate duplicates Z: 48 36.582 2.213 0.634 0.542 0.957 0.617 CB 1.480 48 residues pruned to eliminate duplicates Z: 14 12.252 2.121 0.425 0.417 1.000 0.769 CB 1.226 14 residues pruned to eliminate duplicates Z: 63 44.606 2.080 0.821 0.595 0.968 0.435 CB 1.411 63 residues pruned to eliminate duplicates Z: 51 37.207 2.060 0.732 0.555 1.000 0.580 CB 1.398 51 residues pruned to eliminate duplicates Z: 62 47.978 2.112 0.885 0.617 0.967 0.557 CB 1.428 62 residues pruned to eliminate duplicates Z: 13 11.915 2.213 0.414 0.455 0.917 0.583 CB 1.256 13 residues pruned to eliminate duplicates Z: 66 42.135 2.061 0.830 0.585 0.908 0.600 CB 1.406 66 residues pruned to eliminate duplicates Z: 52 34.618 2.043 0.713 0.577 0.980 0.588 CB 1.311 52 residues pruned to eliminate duplicates Z: 36 30.044 2.218 0.646 0.590 0.857 0.686 CB 1.489 36 residues pruned to eliminate duplicates Z: 44 41.298 2.213 0.718 0.535 0.977 0.651 CB 1.638 44 residues pruned to eliminate duplicates Z: 43 40.946 2.263 0.618 0.539 0.976 0.690 CB 1.701 43 residues pruned to eliminate duplicates Z: 44 43.047 2.234 0.722 0.538 0.977 0.744 CB 1.682 44 residues pruned to eliminate duplicates Z: 69 48.573 2.146 0.746 0.573 0.941 0.632 CB 1.556 69 residues pruned to eliminate duplicates Z: 58 38.356 2.132 0.689 0.520 0.930 0.667 CB 1.488 58 residues pruned to eliminate duplicates Z: 36 42.280 2.231 0.716 0.606 1.000 0.714 CB 1.688 36 residues pruned to eliminate duplicates Z: 36 43.730 2.245 0.721 0.619 1.000 0.771 CB 1.710 36 residues pruned to eliminate duplicates Z: 36 40.856 2.247 0.615 0.623 1.000 0.800 CB 1.695 36 residues pruned to eliminate duplicates Z: 36 40.955 2.242 0.756 0.597 0.971 0.800 CB 1.650 36 residues pruned to eliminate duplicates Z: 36 39.532 2.235 0.643 0.606 0.971 0.714 CB 1.694 36 residues pruned to eliminate duplicates Z: 36 44.123 2.231 0.753 0.638 0.971 0.714 CB 1.725 36 residues pruned to eliminate duplicates Z: 36 44.586 2.236 0.817 0.619 1.000 0.771 CB 1.657 36 residues pruned to eliminate duplicates Z: 36 40.023 2.206 0.783 0.597 0.943 0.771 CB 1.663 36 residues pruned to eliminate duplicates Z: 36 42.251 2.222 0.775 0.604 1.000 0.686 CB 1.641 36 residues pruned to eliminate duplicates Z: 36 42.341 2.231 0.730 0.610 1.000 0.829 CB 1.671 36 residues pruned to eliminate duplicates Z: 36 39.150 2.224 0.682 0.584 0.971 0.629 CB 1.679 36 residues pruned to eliminate duplicates Z: 36 40.571 2.237 0.698 0.577 0.971 0.657 CB 1.726 36 residues pruned to eliminate duplicates Z: 33 39.281 2.264 0.676 0.604 0.969 0.656 CB 1.711 33 residues pruned to eliminate duplicates Z: 36 43.006 2.244 0.776 0.607 0.971 0.686 CB 1.696 36 residues pruned to eliminate duplicates Z: 36 41.647 2.229 0.752 0.608 0.971 0.743 CB 1.675 36 residues pruned to eliminate duplicates Z: 36 44.073 2.245 0.761 0.615 1.000 0.629 CB 1.690 36 residues pruned to eliminate duplicates Z: 36 44.024 2.220 0.805 0.609 1.000 0.629 CB 1.675 36 residues pruned to eliminate duplicates Z: 103 58.896 2.095 0.850 0.601 0.931 0.618 CB 1.467 103 residues pruned to eliminate duplicates Z: 36 41.668 2.244 0.616 0.626 1.000 0.657 CB 1.726 36 residues pruned to eliminate duplicates Z: 36 38.804 2.219 0.767 0.576 0.943 0.714 CB 1.649 36 residues pruned to eliminate duplicates Z: 35 41.015 2.239 0.801 0.600 0.941 0.706 CB 1.685 35 residues pruned to eliminate duplicates Z: 30 37.371 2.234 0.838 0.568 0.931 0.621 CB 1.700 30 residues pruned to eliminate duplicates Z: 36 40.406 2.207 0.657 0.628 1.000 0.743 CB 1.655 36 residues pruned to eliminate duplicates Z: 56 46.463 2.219 0.583 0.633 0.945 0.727 CB 1.664 56 residues pruned to eliminate duplicates Z: 29 41.045 2.269 0.742 0.629 1.000 0.714 CB 1.737 29 residues pruned to eliminate duplicates Z: 36 39.354 2.181 0.734 0.600 0.971 0.600 CB 1.645 36 residues pruned to eliminate duplicates Z: 67 46.119 2.213 0.617 0.581 0.924 0.652 CB 1.588 67 residues pruned to eliminate duplicates Z: 24 29.259 2.051 0.944 0.696 0.913 0.696 CB 1.401 24 residues pruned to eliminate duplicates Z: 9 11.388 1.881 0.575 0.584 0.875 0.875 CB 1.432 9 residues pruned to eliminate duplicates Z: 6 4.491 1.557 0.487 0.373 0.800 0.800 CB 1.243 6 residues pruned to eliminate duplicates Z: 8 6.243 1.807 0.233 0.407 0.857 0.571 CA 1.363 8 residues pruned to eliminate duplicates Z: 10 8.256 1.804 0.366 0.456 0.889 0.333 CB 1.314 10 residues pruned to eliminate duplicates Z: 48 25.284 1.964 0.739 0.483 0.872 0.489 CB 1.259 48 residues pruned to eliminate duplicates Z: 12 6.010 1.717 0.196 0.355 0.818 0.364 CA 1.262 12 residues pruned to eliminate duplicates Z: 39 17.524 1.915 0.457 0.440 0.895 0.526 CB 1.211 39 residues pruned to eliminate duplicates Z: 21 12.272 1.767 0.655 0.468 0.850 0.550 CB 1.140 18 residues pruned to eliminate duplicates Z: 6 2.900 1.789 0.204 0.416 0.600 0.200 CA 1.095 Z: 6 4.124 1.688 0.740 0.474 1.000 0.400 CB 0.645 Z: 7 7.600 1.803 0.727 0.368 0.833 0.500 CA 1.377 7 residues pruned to eliminate duplicates Z: 38 32.871 2.201 0.581 0.560 0.919 0.568 CB 1.594 38 residues pruned to eliminate duplicates Z: 67 37.527 2.123 0.571 0.540 0.879 0.621 CB 1.515 80 residues pruned to eliminate duplicates Z: 21 37.746 2.298 0.550 0.830 1.000 0.850 CA 1.782 21 residues pruned to eliminate duplicates Z: 33 41.202 2.348 0.702 0.621 0.938 0.719 CB 1.733 33 residues pruned to eliminate duplicates Z: 70 46.552 2.174 0.645 0.547 0.928 0.681 CB 1.613 65 residues pruned to eliminate duplicates Z: 18 40.881 2.386 0.600 0.872 1.000 0.882 CB 1.892 18 residues pruned to eliminate duplicates Z: 35 40.056 2.291 0.711 0.580 0.971 0.706 CB 1.672 35 residues pruned to eliminate duplicates Z: 37 34.671 2.222 0.615 0.560 0.944 0.694 CB 1.608 37 residues pruned to eliminate duplicates Z: 55 41.826 2.178 0.592 0.573 0.944 0.593 CB 1.619 55 residues pruned to eliminate duplicates Z: 45 36.011 2.165 0.648 0.559 0.909 0.659 CB 1.581 45 residues pruned to eliminate duplicates Z: 41 35.734 2.155 0.688 0.594 0.925 0.725 CB 1.535 41 residues pruned to eliminate duplicates Z: 35 44.378 2.308 0.889 0.591 0.971 0.706 CB 1.649 35 residues pruned to eliminate duplicates Z: 39 34.915 2.148 0.721 0.535 0.921 0.658 CB 1.608 39 residues pruned to eliminate duplicates Z: 36 37.052 2.262 0.647 0.573 0.943 0.629 CB 1.662 36 residues pruned to eliminate duplicates Z: 37 38.942 2.258 0.706 0.551 0.917 0.667 CB 1.749 37 residues pruned to eliminate duplicates Z: 35 47.875 2.301 0.833 0.629 1.000 0.735 CB 1.724 35 residues pruned to eliminate duplicates Z: 44 38.189 2.202 0.587 0.591 0.953 0.698 CB 1.602 44 residues pruned to eliminate duplicates Z: 38 39.447 2.223 0.873 0.554 0.919 0.649 CB 1.608 38 residues pruned to eliminate duplicates Z: 44 34.299 2.222 0.525 0.564 0.907 0.721 CB 1.599 44 residues pruned to eliminate duplicates Z: 42 28.142 2.074 0.534 0.519 0.878 0.683 CB 1.543 42 residues pruned to eliminate duplicates Z: 34 41.986 2.318 0.731 0.618 1.000 0.606 CB 1.630 34 residues pruned to eliminate duplicates Z: 44 38.680 2.225 0.592 0.594 0.953 0.791 CB 1.597 44 residues pruned to eliminate duplicates Z: 46 36.288 2.183 0.568 0.558 0.911 0.667 CB 1.639 46 residues pruned to eliminate duplicates Z: 60 43.975 2.195 0.653 0.612 0.915 0.661 CB 1.550 60 residues pruned to eliminate duplicates Z: 67 35.988 2.127 0.577 0.488 0.864 0.591 CB 1.549 67 residues pruned to eliminate duplicates Z: 54 39.752 2.169 0.659 0.540 0.906 0.642 CB 1.611 54 residues pruned to eliminate duplicates Z: 45 36.914 2.200 0.572 0.556 0.932 0.705 CB 1.635 45 residues pruned to eliminate duplicates Z: 96 47.289 2.124 0.690 0.522 0.884 0.558 CB 1.496 96 residues pruned to eliminate duplicates Z: 45 21.122 2.042 0.543 0.351 0.818 0.477 CB 1.451 45 residues pruned to eliminate duplicates Z: 73 36.797 1.980 0.704 0.583 0.917 0.514 CB 1.294 73 residues pruned to eliminate duplicates Z: 54 36.160 2.050 0.719 0.573 0.981 0.679 CB 1.338 119 residues pruned to eliminate duplicates Z: 6 3.039 1.505 0.387 0.357 0.800 0.600 CA 0.950 6 residues pruned to eliminate duplicates Z: 40 19.431 2.000 0.531 0.428 0.897 0.564 CB 1.220 40 residues pruned to eliminate duplicates Z: 83 41.033 2.013 0.711 0.597 0.927 0.524 CB 1.293 83 residues pruned to eliminate duplicates Z: 35 29.963 2.093 0.758 0.519 0.941 0.676 CB 1.456 35 residues pruned to eliminate duplicates Z: 52 27.720 2.024 0.594 0.514 0.902 0.569 CB 1.315 52 residues pruned to eliminate duplicates Z: 23 15.868 1.968 0.608 0.440 0.773 0.591 CB 1.471 23 residues pruned to eliminate duplicates Z: 21 21.875 2.054 0.610 0.484 0.900 0.650 CB 1.670 21 residues pruned to eliminate duplicates Z: 19 19.880 1.811 0.602 0.619 1.000 0.667 CB 1.444 19 residues pruned to eliminate duplicates Z: 21 20.120 1.892 0.683 0.616 0.850 0.600 CB 1.489 21 residues pruned to eliminate duplicates Z: 21 12.362 1.884 0.503 0.346 0.800 0.300 CA 1.443 21 residues pruned to eliminate duplicates Z: 24 16.036 1.988 0.583 0.383 0.826 0.348 CB 1.456 24 residues pruned to eliminate duplicates Z: 21 17.746 1.993 0.542 0.452 0.900 0.600 CA 1.507 21 residues pruned to eliminate duplicates Z: 20 21.871 2.082 0.527 0.496 0.947 0.684 CB 1.672 20 residues pruned to eliminate duplicates Z: 23 20.295 1.925 0.623 0.427 0.955 0.409 CA 1.566 23 residues pruned to eliminate duplicates Z: 21 20.823 2.096 0.457 0.481 0.950 0.600 CB 1.636 21 residues pruned to eliminate duplicates 177 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 6 D: 10 E: 135 F: 8 CC for partial structure against native data = 33.70 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.413, Connect. = 0.745 for dens.mod. cycle 1 = 0.306, Contrast = 0.480, Connect. = 0.773 for dens.mod. cycle 2 = 0.307, Contrast = 0.569, Connect. = 0.799 for dens.mod. cycle 3 = 0.307, Contrast = 0.569, Connect. = 0.800 for dens.mod. cycle 4 = 0.307, Contrast = 0.577, Connect. = 0.803 for dens.mod. cycle 5 = 0.307, Contrast = 0.578, Connect. = 0.804 for dens.mod. cycle 6 = 0.307, Contrast = 0.581, Connect. = 0.805 for dens.mod. cycle 7 = 0.307, Contrast = 0.582, Connect. = 0.807 for dens.mod. cycle 8 = 0.307, Contrast = 0.584, Connect. = 0.807 for dens.mod. cycle 9 = 0.307, Contrast = 0.585, Connect. = 0.808 for dens.mod. cycle 10 TimeTaking 83.48