null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 19:13:10 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2ouw-1.8-parrot-mrncs/2ouw-1.8-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./2ouw-1.8-parrot-mrncs/2ouw-1.8-parrot-mrncs.ins Phases from ./2ouw-1.8-parrot-mrncs/2ouw-1.8-parrot-mrncs.phi Native data from ./2ouw-1.8-parrot-mrncs/2ouw-1.8-parrot-mrncs.hkl Listing output to ./2ouw-1.8-parrot-mrncs/2ouw-1.8-parrot-mrncs.lst Phases output to ./2ouw-1.8-parrot-mrncs/2ouw-1.8-parrot-mrncs.phs Poly-Ala trace output to ./2ouw-1.8-parrot-mrncs/2ouw-1.8-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 63 2 2 Allowed origin shift code: 10 24441 Reflections read from file ./2ouw-1.8-parrot-mrncs/2ouw-1.8-parrot-mrncs.phi 24441 Reflections read from file ./2ouw-1.8-parrot-mrncs/2ouw-1.8-parrot-mrncs.hkl 24441 Unique data, highest resolution = 1.800 Angstroms Anisotropic scaling: intensities multiplied by 0.000184h^2 +0.000184k^2 -0.000019l^2 +0.000000kl +0.000000hl +0.000184hk 7 Reflections with d > 2.000 and 0 in range 2.000 > d > 1.800 added Density sharpening factor set to 1.05 Fourier grid = 128 x 128 x 91 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.569 ** -f missing ?? ** = 0.300, Contrast = 0.302, Connect. = 0.717 for dens.mod. cycle 1 = 0.300, Contrast = 0.381, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.499, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.537, Connect. = 0.776 for dens.mod. cycle 4 = 0.300, Contrast = 0.558, Connect. = 0.783 for dens.mod. cycle 5 = 0.300, Contrast = 0.573, Connect. = 0.787 for dens.mod. cycle 6 = 0.300, Contrast = 0.582, Connect. = 0.790 for dens.mod. cycle 7 = 0.300, Contrast = 0.591, Connect. = 0.792 for dens.mod. cycle 8 = 0.300, Contrast = 0.595, Connect. = 0.794 for dens.mod. cycle 9 = 0.300, Contrast = 0.600, Connect. = 0.795 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 981 peaks > 0.5 sigma used to seed fragment search Space for about 269 unique residues taking solvent into account 246 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 46.106 2.205 1.044 0.961 1.000 0.826 CB 1.460 B: 25 53.779 2.280 1.306 0.962 1.000 0.458 CB 1.429 C: 26 46.722 2.174 1.059 0.936 1.000 0.560 CB 1.455 26 residues pruned to eliminate duplicates D: 24 46.946 2.205 1.209 0.939 1.000 0.783 CB 1.397 24 residues pruned to eliminate duplicates E: 25 51.329 2.249 1.319 0.954 0.958 0.375 CB 1.442 25 residues pruned to eliminate duplicates F: 26 47.196 2.167 1.105 0.953 1.000 0.600 CB 1.424 26 residues pruned to eliminate duplicates G: 26 48.201 2.199 1.095 0.938 1.000 0.840 CB 1.455 26 residues pruned to eliminate duplicates H: 16 30.852 2.103 1.232 0.929 0.933 0.667 CB 1.273 I: 11 16.760 1.945 0.400 0.840 0.900 0.700 CB 1.614 J: 24 45.987 2.207 1.143 0.947 1.000 0.783 CB 1.401 24 residues pruned to eliminate duplicates K: 16 30.903 2.093 1.161 0.949 0.933 0.667 CB 1.304 16 residues pruned to eliminate duplicates L: 11 16.112 2.023 0.356 0.837 1.000 0.700 CB 1.389 11 residues pruned to eliminate duplicates M: 25 47.579 2.250 1.084 0.951 0.958 0.792 CB 1.490 25 residues pruned to eliminate duplicates N: 26 45.686 2.161 1.069 0.954 0.960 0.840 CB 1.464 26 residues pruned to eliminate duplicates O: 26 47.912 2.181 1.210 0.913 0.960 0.680 CB 1.465 26 residues pruned to eliminate duplicates P: 24 20.380 1.806 0.645 0.849 0.913 0.609 CB 1.161 Q: 15 26.284 2.120 0.767 0.937 1.000 0.714 CB 1.306 15 residues pruned to eliminate duplicates R: 16 29.438 2.042 0.591 0.933 1.000 1.000 CB 1.632 S: 17 18.682 1.953 0.103 0.874 1.000 0.938 CB 1.578 17 residues pruned to eliminate duplicates T: 26 42.706 2.136 1.218 0.875 0.920 0.720 CB 1.426 26 residues pruned to eliminate duplicates U: 26 42.811 2.202 1.096 0.914 0.960 0.480 CB 1.366 26 residues pruned to eliminate duplicates V: 16 20.696 1.886 0.494 0.845 1.000 0.800 CB 1.410 W: 25 45.974 2.271 0.978 0.953 0.958 0.792 CB 1.500 25 residues pruned to eliminate duplicates X: 15 18.307 2.021 0.091 0.894 1.000 0.929 CB 1.591 15 residues pruned to eliminate duplicates Y: 14 20.400 1.931 0.671 0.867 0.923 0.923 CB 1.390 14 residues pruned to eliminate duplicates Z: 16 28.723 2.072 1.161 0.942 0.933 0.800 CB 1.231 16 residues pruned to eliminate duplicates Z: 26 43.904 2.189 0.900 0.944 1.000 0.760 CB 1.462 26 residues pruned to eliminate duplicates Z: 30 30.278 2.007 0.748 0.742 0.897 0.483 CB 1.438 28 residues pruned to eliminate duplicates Z: 11 11.910 1.761 0.354 0.767 1.000 0.500 CB 1.246 Z: 26 39.255 2.114 1.085 0.905 0.960 0.840 CB 1.321 25 residues pruned to eliminate duplicates Z: 16 30.168 2.027 0.728 0.914 1.000 0.800 CB 1.572 16 residues pruned to eliminate duplicates Z: 25 45.894 2.246 0.908 0.959 1.000 0.917 CB 1.499 25 residues pruned to eliminate duplicates Z: 15 26.271 1.997 0.825 0.879 1.000 0.786 CB 1.397 16 residues pruned to eliminate duplicates Z: 25 46.988 2.186 1.261 0.951 0.958 0.542 CB 1.396 25 residues pruned to eliminate duplicates Z: 15 21.259 2.000 0.568 0.871 0.929 0.714 CB 1.423 15 residues pruned to eliminate duplicates Z: 35 47.659 2.174 0.976 0.797 1.000 0.441 CB 1.467 28 residues pruned to eliminate duplicates Z: 16 29.921 2.091 1.027 0.939 0.933 0.800 CB 1.357 16 residues pruned to eliminate duplicates Z: 16 25.138 1.907 0.963 0.910 0.933 0.800 CB 1.318 Z: 15 26.797 2.187 0.886 0.924 0.929 0.857 CB 1.313 15 residues pruned to eliminate duplicates Z: 22 33.372 2.111 0.750 0.955 1.000 0.905 CB 1.355 23 residues pruned to eliminate duplicates Z: 27 37.435 2.128 0.862 0.905 0.962 0.885 CB 1.372 27 residues pruned to eliminate duplicates Z: 25 54.428 2.282 1.296 0.955 0.958 0.667 CB 1.521 25 residues pruned to eliminate duplicates Z: 17 24.743 1.910 0.633 0.913 1.000 0.938 CB 1.403 16 residues pruned to eliminate duplicates Z: 16 23.563 1.947 0.918 0.940 0.933 0.867 CB 1.213 16 residues pruned to eliminate duplicates Z: 14 30.828 2.153 1.003 0.922 1.000 0.462 CB 1.394 14 residues pruned to eliminate duplicates Z: 16 28.918 2.004 0.619 0.914 1.000 0.667 CB 1.627 16 residues pruned to eliminate duplicates Z: 29 25.795 2.017 0.566 0.740 0.857 0.607 CB 1.452 29 residues pruned to eliminate duplicates Z: 16 23.044 1.939 0.666 0.883 1.000 0.800 CB 1.331 16 residues pruned to eliminate duplicates Z: 16 26.205 1.971 0.735 0.924 1.000 0.933 CB 1.389 16 residues pruned to eliminate duplicates Z: 16 20.840 1.787 0.670 0.922 1.000 0.800 CB 1.268 Z: 24 36.901 2.150 1.252 0.920 0.957 0.478 CB 1.171 24 residues pruned to eliminate duplicates Z: 28 38.346 2.091 0.841 0.926 0.963 0.889 CB 1.395 28 residues pruned to eliminate duplicates Z: 14 26.267 2.074 0.606 0.916 1.000 0.846 CB 1.544 15 residues pruned to eliminate duplicates Z: 26 41.698 2.146 0.720 0.942 1.000 0.840 CB 1.566 26 residues pruned to eliminate duplicates Z: 16 26.715 2.027 0.599 0.904 1.000 0.867 CB 1.516 16 residues pruned to eliminate duplicates Z: 16 19.216 1.860 0.565 0.845 0.933 0.733 CB 1.358 15 residues pruned to eliminate duplicates Z: 26 43.428 2.213 1.099 0.903 0.960 0.720 CB 1.388 26 residues pruned to eliminate duplicates Z: 26 35.176 2.149 0.713 0.889 0.920 0.920 CB 1.496 26 residues pruned to eliminate duplicates Z: 27 42.933 2.106 1.295 0.955 0.962 0.308 CB 1.245 27 residues pruned to eliminate duplicates Z: 25 51.623 2.243 1.203 0.939 1.000 0.875 CB 1.482 25 residues pruned to eliminate duplicates Z: 15 16.350 1.884 0.419 0.850 0.857 0.714 CB 1.412 15 residues pruned to eliminate duplicates Z: 16 24.873 1.986 0.672 0.909 1.000 0.733 CB 1.373 17 residues pruned to eliminate duplicates Z: 16 25.457 1.949 0.793 0.938 0.933 0.933 CB 1.402 16 residues pruned to eliminate duplicates Z: 15 27.384 2.121 0.950 0.935 0.929 0.857 CB 1.328 15 residues pruned to eliminate duplicates Z: 15 29.298 2.080 0.774 0.929 0.929 0.714 CB 1.599 15 residues pruned to eliminate duplicates Z: 16 17.904 1.920 0.591 0.917 0.933 0.933 CB 1.144 Z: 36 40.212 2.151 1.058 0.769 0.914 0.514 CB 1.324 36 residues pruned to eliminate duplicates Z: 23 51.318 2.216 1.334 0.962 1.000 0.955 CB 1.447 23 residues pruned to eliminate duplicates Z: 15 23.364 2.021 0.528 0.918 1.000 0.929 CB 1.426 15 residues pruned to eliminate duplicates Z: 16 22.943 1.902 0.638 0.927 0.933 0.800 CB 1.428 16 residues pruned to eliminate duplicates Z: 14 18.210 2.063 0.563 0.921 1.000 0.923 CB 1.103 13 residues pruned to eliminate duplicates Z: 26 40.799 2.125 1.173 0.913 0.960 0.600 CB 1.303 26 residues pruned to eliminate duplicates Z: 14 17.205 1.922 0.395 0.871 0.923 0.923 CB 1.407 14 residues pruned to eliminate duplicates Z: 60 37.150 1.968 0.652 0.698 0.932 0.610 CB 1.332 52 residues pruned to eliminate duplicates Z: 25 45.846 2.176 1.161 0.946 1.000 0.833 CB 1.377 25 residues pruned to eliminate duplicates Z: 23 49.135 2.219 1.255 0.961 1.000 0.955 CB 1.432 23 residues pruned to eliminate duplicates Z: 15 25.769 2.138 0.812 0.935 0.929 0.929 CB 1.334 15 residues pruned to eliminate duplicates Z: 23 35.901 2.139 0.874 0.944 0.955 0.909 CB 1.385 23 residues pruned to eliminate duplicates Z: 16 26.794 1.905 0.815 0.936 1.000 0.800 CB 1.393 16 residues pruned to eliminate duplicates Z: 25 38.979 2.193 1.141 0.918 0.958 0.375 CB 1.247 25 residues pruned to eliminate duplicates Z: 35 39.181 2.070 0.999 0.785 0.941 0.500 CB 1.342 28 residues pruned to eliminate duplicates Z: 10 3.707 1.553 0.188 0.370 0.778 0.556 CB 0.989 10 residues pruned to eliminate duplicates Z: 16 21.092 1.914 0.387 0.924 1.000 0.933 CB 1.440 15 residues pruned to eliminate duplicates Z: 15 21.971 1.924 0.757 0.937 1.000 0.786 CB 1.209 16 residues pruned to eliminate duplicates Z: 8 11.312 1.917 0.289 0.753 1.000 0.714 CB 1.382 7 residues pruned to eliminate duplicates Z: 18 19.347 1.878 0.436 0.822 0.941 0.765 CA 1.398 18 residues pruned to eliminate duplicates Z: 15 21.873 1.936 0.743 0.909 1.000 0.857 CB 1.230 15 residues pruned to eliminate duplicates Z: 14 22.329 2.002 0.415 0.925 1.000 0.923 CB 1.534 14 residues pruned to eliminate duplicates Z: 16 22.354 2.072 0.627 0.915 0.933 0.867 CB 1.296 16 residues pruned to eliminate duplicates Z: 16 19.036 1.846 0.575 0.916 1.000 0.667 CB 1.194 15 residues pruned to eliminate duplicates Z: 25 38.968 2.107 1.263 0.903 0.958 0.500 CB 1.241 25 residues pruned to eliminate duplicates Z: 16 29.148 2.018 0.677 0.916 1.000 0.867 CB 1.571 16 residues pruned to eliminate duplicates Z: 11 14.818 1.797 0.719 0.847 1.000 0.700 CB 1.126 11 residues pruned to eliminate duplicates Z: 15 22.031 2.109 0.526 0.941 0.929 0.929 CB 1.367 15 residues pruned to eliminate duplicates Z: 10 12.714 2.057 0.466 0.757 0.778 0.444 CB 1.438 10 residues pruned to eliminate duplicates Z: 24 28.393 2.095 0.499 0.935 0.957 0.913 CB 1.374 24 residues pruned to eliminate duplicates Z: 20 27.365 2.125 0.746 0.931 0.895 0.842 CB 1.322 20 residues pruned to eliminate duplicates Z: 15 22.538 1.966 0.474 0.923 1.000 0.786 CB 1.460 15 residues pruned to eliminate duplicates Z: 26 41.805 2.104 1.225 0.954 0.960 0.280 CB 1.279 26 residues pruned to eliminate duplicates Z: 15 17.630 1.940 0.381 0.893 0.929 0.571 CB 1.360 15 residues pruned to eliminate duplicates Z: 23 37.774 2.149 0.821 0.959 1.000 0.955 CB 1.410 24 residues pruned to eliminate duplicates Z: 65 51.835 2.055 1.148 0.765 0.953 0.484 CB 1.217 63 residues pruned to eliminate duplicates Z: 16 21.193 1.885 0.919 0.918 0.867 0.600 CB 1.231 16 residues pruned to eliminate duplicates Z: 24 43.901 2.170 1.030 0.935 1.000 0.826 CB 1.448 24 residues pruned to eliminate duplicates Z: 16 24.125 2.022 0.344 0.904 1.000 0.933 CB 1.632 16 residues pruned to eliminate duplicates Z: 24 46.552 2.265 0.917 0.954 1.000 0.870 CB 1.538 24 residues pruned to eliminate duplicates Z: 15 15.603 1.904 0.313 0.867 0.929 0.786 CB 1.314 15 residues pruned to eliminate duplicates Z: 16 20.468 1.989 0.465 0.937 1.000 0.933 CB 1.262 17 residues pruned to eliminate duplicates Z: 6 6.535 1.817 0.286 0.472 1.000 0.800 CB 1.287 6 residues pruned to eliminate duplicates Z: 16 26.003 1.905 0.754 0.941 1.000 0.867 CB 1.395 16 residues pruned to eliminate duplicates Z: 16 24.739 1.973 0.753 0.908 0.933 0.667 CB 1.405 16 residues pruned to eliminate duplicates Z: 15 21.213 1.992 0.503 0.897 1.000 0.786 CB 1.355 15 residues pruned to eliminate duplicates Z: 17 19.552 1.852 0.485 0.856 1.000 0.750 CA 1.310 17 residues pruned to eliminate duplicates Z: 26 25.235 2.039 0.588 0.891 0.920 0.800 CB 1.218 26 residues pruned to eliminate duplicates Z: 26 41.705 2.089 1.262 0.934 0.920 0.480 CB 1.338 26 residues pruned to eliminate duplicates Z: 14 26.678 2.012 0.642 0.910 1.000 0.769 CB 1.589 14 residues pruned to eliminate duplicates Z: 14 17.565 1.976 0.266 0.937 1.000 0.923 CB 1.355 14 residues pruned to eliminate duplicates Z: 25 40.356 2.210 0.736 0.940 1.000 0.917 CB 1.490 25 residues pruned to eliminate duplicates Z: 15 16.488 1.973 0.223 0.935 0.929 0.929 CB 1.371 15 residues pruned to eliminate duplicates Z: 15 26.910 2.047 0.809 0.902 0.929 0.714 CB 1.492 15 residues pruned to eliminate duplicates Z: 16 25.546 1.974 0.803 0.900 1.000 0.667 CB 1.324 16 residues pruned to eliminate duplicates Z: 35 41.342 2.082 1.139 0.791 0.941 0.618 CB 1.310 35 residues pruned to eliminate duplicates Z: 26 35.971 2.093 0.928 0.908 0.960 0.920 CB 1.319 26 residues pruned to eliminate duplicates Z: 16 22.764 1.914 0.902 0.921 1.000 0.800 CB 1.136 15 residues pruned to eliminate duplicates Z: 8 10.268 1.603 0.662 0.818 0.857 0.857 CB 1.290 8 residues pruned to eliminate duplicates Z: 15 22.131 1.935 0.510 0.927 1.000 1.000 CB 1.418 15 residues pruned to eliminate duplicates Z: 16 22.979 1.924 0.576 0.912 1.000 0.867 CB 1.386 16 residues pruned to eliminate duplicates Z: 16 25.965 1.905 1.047 0.931 0.933 0.533 CB 1.287 16 residues pruned to eliminate duplicates Z: 22 34.366 2.174 0.790 0.947 1.000 0.857 CB 1.332 22 residues pruned to eliminate duplicates Z: 17 21.724 1.851 0.892 0.920 1.000 0.750 CB 1.092 16 residues pruned to eliminate duplicates Z: 15 17.063 1.853 0.933 0.902 0.929 0.714 CB 0.978 15 residues pruned to eliminate duplicates Z: 24 49.723 2.184 1.400 0.959 1.000 0.348 CB 1.355 24 residues pruned to eliminate duplicates Z: 24 38.874 2.225 0.765 0.951 0.957 0.957 CB 1.487 24 residues pruned to eliminate duplicates Z: 22 23.043 1.972 0.854 0.678 0.905 0.667 CB 1.290 22 residues pruned to eliminate duplicates Z: 17 21.463 1.938 0.633 0.809 0.938 0.562 CB 1.382 17 residues pruned to eliminate duplicates Z: 15 20.284 1.951 0.513 0.898 0.929 0.714 CB 1.415 15 residues pruned to eliminate duplicates Z: 15 26.356 1.972 1.040 0.911 1.000 0.357 CB 1.241 15 residues pruned to eliminate duplicates Z: 16 19.126 1.777 0.726 0.900 1.000 0.800 CB 1.150 16 residues pruned to eliminate duplicates Z: 26 27.723 1.916 0.712 0.771 1.000 0.680 CB 1.329 30 residues pruned to eliminate duplicates Z: 34 39.414 2.161 1.033 0.783 0.909 0.455 CB 1.338 34 residues pruned to eliminate duplicates Z: 27 20.932 1.854 0.495 0.841 0.885 0.731 CB 1.248 28 residues pruned to eliminate duplicates Z: 24 39.811 2.169 0.822 0.939 1.000 0.957 CB 1.459 24 residues pruned to eliminate duplicates Z: 16 23.851 1.925 0.864 0.937 1.000 0.667 CB 1.194 16 residues pruned to eliminate duplicates Z: 26 24.821 1.890 0.790 0.842 0.920 0.600 CB 1.189 27 residues pruned to eliminate duplicates Z: 35 38.930 2.070 1.034 0.802 0.941 0.441 CB 1.294 35 residues pruned to eliminate duplicates Z: 36 18.962 1.858 0.412 0.612 0.886 0.629 CB 1.240 36 residues pruned to eliminate duplicates Z: 24 46.361 2.259 1.005 0.956 0.957 0.609 CB 1.532 24 residues pruned to eliminate duplicates Z: 22 33.208 2.127 0.702 0.955 1.000 1.000 CB 1.376 22 residues pruned to eliminate duplicates Z: 26 42.445 2.182 1.024 0.940 0.960 0.720 CB 1.391 26 residues pruned to eliminate duplicates Z: 35 46.766 2.165 1.105 0.809 0.971 0.618 CB 1.386 35 residues pruned to eliminate duplicates Z: 6 15.342 1.733 0.877 0.872 1.000 0.800 CA 1.538 6 residues pruned to eliminate duplicates Z: 16 28.172 2.020 0.598 0.909 1.000 0.667 CB 1.599 16 residues pruned to eliminate duplicates Z: 17 17.549 1.826 0.401 0.805 0.938 0.750 CA 1.401 17 residues pruned to eliminate duplicates Z: 27 36.530 2.095 0.713 0.877 0.962 0.885 CB 1.507 27 residues pruned to eliminate duplicates Z: 11 8.151 1.540 0.313 0.862 1.000 0.800 CB 0.936 Z: 7 5.944 1.609 0.130 0.643 1.000 0.500 CB 1.169 7 residues pruned to eliminate duplicates Z: 15 30.862 2.130 1.216 0.938 0.929 0.714 CB 1.309 15 residues pruned to eliminate duplicates Z: 26 25.278 2.011 0.392 0.907 0.960 0.960 CB 1.337 26 residues pruned to eliminate duplicates Z: 17 20.880 1.892 0.786 0.922 0.938 0.938 CB 1.159 17 residues pruned to eliminate duplicates Z: 16 15.865 1.894 0.449 0.873 0.933 0.800 CB 1.164 16 residues pruned to eliminate duplicates Z: 26 42.007 2.177 0.865 0.959 0.960 0.800 CB 1.477 26 residues pruned to eliminate duplicates Z: 15 17.007 1.868 0.359 0.911 1.000 0.857 CB 1.269 15 residues pruned to eliminate duplicates Z: 33 31.466 2.039 0.473 0.824 1.000 0.875 CB 1.399 34 residues pruned to eliminate duplicates Z: 34 32.884 2.031 0.695 0.768 0.939 0.697 CB 1.396 34 residues pruned to eliminate duplicates Z: 16 22.727 1.889 0.785 0.927 0.933 0.867 CB 1.306 16 residues pruned to eliminate duplicates Z: 9 11.618 1.719 0.705 0.909 1.000 0.750 CB 0.995 10 residues pruned to eliminate duplicates Z: 24 40.533 2.163 1.008 0.921 1.000 0.652 CB 1.369 24 residues pruned to eliminate duplicates Z: 16 31.231 2.098 1.415 0.936 0.933 0.800 CB 1.188 16 residues pruned to eliminate duplicates Z: 24 38.245 2.087 1.089 0.936 1.000 0.870 CB 1.273 24 residues pruned to eliminate duplicates Z: 60 39.906 1.972 0.624 0.689 1.000 0.695 CB 1.365 56 residues pruned to eliminate duplicates Z: 15 22.543 2.087 0.706 0.918 0.929 0.929 CB 1.285 15 residues pruned to eliminate duplicates Z: 10 8.783 1.710 0.336 0.831 0.778 0.667 CB 1.238 10 residues pruned to eliminate duplicates Z: 49 35.528 2.003 0.726 0.763 0.917 0.542 CB 1.281 66 residues pruned to eliminate duplicates Z: 16 28.087 2.014 0.584 0.929 1.000 0.867 CA 1.590 16 residues pruned to eliminate duplicates Z: 26 22.274 1.910 0.557 0.776 0.960 0.600 CB 1.224 26 residues pruned to eliminate duplicates Z: 6 3.437 1.382 0.460 0.294 0.800 0.400 C 1.200 Z: 25 37.943 2.142 0.824 0.933 0.958 0.792 CB 1.443 25 residues pruned to eliminate duplicates Z: 23 34.634 2.167 0.592 0.948 1.000 0.909 CB 1.478 23 residues pruned to eliminate duplicates Z: 10 8.785 1.622 0.500 0.829 1.000 0.778 CB 0.906 10 residues pruned to eliminate duplicates Z: 15 19.347 1.871 0.894 0.913 0.929 0.643 CB 1.113 Z: 11 6.312 1.486 0.369 0.853 1.000 0.600 CB 0.725 11 residues pruned to eliminate duplicates Z: 25 31.276 2.087 0.770 0.904 0.958 0.792 CB 1.284 25 residues pruned to eliminate duplicates Z: 30 26.921 1.898 0.717 0.704 0.966 0.793 CB 1.320 30 residues pruned to eliminate duplicates Z: 14 10.430 1.953 0.050 0.932 1.000 1.000 CB 0.985 14 residues pruned to eliminate duplicates Z: 15 20.011 2.085 0.397 0.932 1.000 0.857 CB 1.283 15 residues pruned to eliminate duplicates Z: 16 26.202 1.994 0.573 0.899 1.000 0.933 CB 1.542 16 residues pruned to eliminate duplicates Z: 16 21.224 2.001 0.508 0.857 0.933 0.733 CB 1.435 16 residues pruned to eliminate duplicates Z: 29 32.760 2.057 0.718 0.794 1.000 0.679 CB 1.354 29 residues pruned to eliminate duplicates Z: 28 23.713 1.883 0.676 0.826 0.926 0.778 CB 1.178 27 residues pruned to eliminate duplicates Z: 6 3.860 1.914 -0.090 0.283 1.000 0.400 CA 1.266 6 residues pruned to eliminate duplicates Z: 15 25.958 2.016 0.899 0.927 0.929 0.714 CB 1.368 15 residues pruned to eliminate duplicates Z: 15 19.605 1.899 0.525 0.894 1.000 0.786 CB 1.298 15 residues pruned to eliminate duplicates Z: 16 25.484 1.893 1.062 0.920 0.933 0.800 CB 1.271 16 residues pruned to eliminate duplicates Z: 15 27.078 2.016 0.548 0.879 1.000 0.714 CB 1.682 15 residues pruned to eliminate duplicates Z: 17 23.920 1.924 0.553 0.848 1.000 0.812 CB 1.484 17 residues pruned to eliminate duplicates Z: 9 13.595 1.875 0.426 0.817 1.000 0.625 CB 1.365 9 residues pruned to eliminate duplicates Z: 14 23.852 1.984 0.496 0.918 1.000 0.769 CB 1.572 14 residues pruned to eliminate duplicates Z: 10 7.056 1.762 0.753 0.654 0.778 0.333 CB 0.848 10 residues pruned to eliminate duplicates Z: 16 28.152 1.948 1.238 0.946 0.933 0.733 CB 1.235 16 residues pruned to eliminate duplicates Z: 15 19.340 1.891 0.598 0.925 0.929 0.786 CB 1.293 15 residues pruned to eliminate duplicates Z: 8 7.166 1.586 0.205 0.843 1.000 0.571 CB 1.055 8 residues pruned to eliminate duplicates Z: 8 3.502 1.550 0.189 0.391 0.714 0.571 CB 1.129 Z: 16 25.332 1.955 1.140 0.925 0.933 0.533 CB 1.176 16 residues pruned to eliminate duplicates Z: 8 10.366 1.597 0.554 0.854 1.000 0.857 CB 1.166 8 residues pruned to eliminate duplicates Z: 12 6.932 1.420 0.739 0.864 0.909 0.545 CB 0.683 12 residues pruned to eliminate duplicates Z: 7 8.454 1.959 0.085 0.683 1.000 0.667 CB 1.373 7 residues pruned to eliminate duplicates Z: 6 11.491 1.786 0.593 0.828 1.000 0.800 CA 1.360 6 residues pruned to eliminate duplicates Z: 28 26.998 1.987 0.592 0.706 0.926 0.704 CB 1.471 28 residues pruned to eliminate duplicates Z: 7 8.565 1.686 0.451 0.871 1.000 0.500 CB 1.042 7 residues pruned to eliminate duplicates Z: 9 10.670 1.810 0.258 0.817 1.000 0.750 CB 1.258 9 residues pruned to eliminate duplicates Z: 15 18.670 1.759 0.723 0.859 1.000 0.500 CB 1.211 14 residues pruned to eliminate duplicates Z: 32 34.764 1.982 0.975 0.770 0.968 0.581 CB 1.298 32 residues pruned to eliminate duplicates Z: 26 23.911 1.856 0.581 0.769 0.960 0.680 CB 1.338 26 residues pruned to eliminate duplicates Z: 7 7.523 1.802 0.180 0.636 1.000 0.500 CB 1.271 6 residues pruned to eliminate duplicates Z: 15 24.578 1.924 0.957 0.937 1.000 0.786 CB 1.214 16 residues pruned to eliminate duplicates Z: 16 20.676 1.927 0.537 0.926 0.933 0.933 CB 1.354 16 residues pruned to eliminate duplicates Z: 14 26.351 2.024 0.619 0.922 1.000 0.923 CB 1.568 14 residues pruned to eliminate duplicates Z: 15 19.312 1.956 0.573 0.883 0.929 0.714 CB 1.307 15 residues pruned to eliminate duplicates Z: 27 24.608 1.906 0.804 0.818 0.885 0.654 CB 1.204 27 residues pruned to eliminate duplicates Z: 24 44.604 2.185 1.040 0.952 1.000 0.826 CB 1.438 24 residues pruned to eliminate duplicates Z: 9 9.338 1.878 0.305 0.798 0.875 0.375 CB 1.186 9 residues pruned to eliminate duplicates 226 residues left after pruning, divided into chains as follows: A: 33 B: 17 C: 10 D: 60 E: 16 F: 64 G: 26 CC for partial structure against native data = 37.30 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.407, Connect. = 0.741 for dens.mod. cycle 1 = 0.300, Contrast = 0.467, Connect. = 0.763 for dens.mod. cycle 2 = 0.300, Contrast = 0.563, Connect. = 0.792 for dens.mod. cycle 3 = 0.300, Contrast = 0.566, Connect. = 0.793 for dens.mod. cycle 4 = 0.300, Contrast = 0.576, Connect. = 0.795 for dens.mod. cycle 5 = 0.300, Contrast = 0.581, Connect. = 0.796 for dens.mod. cycle 6 = 0.300, Contrast = 0.588, Connect. = 0.798 for dens.mod. cycle 7 = 0.300, Contrast = 0.593, Connect. = 0.798 for dens.mod. cycle 8 = 0.300, Contrast = 0.597, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.601, Connect. = 0.799 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1090 peaks > 0.5 sigma used to seed fragment search Space for about 269 unique residues taking solvent into account 251 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 43.943 2.304 0.854 0.937 0.917 0.500 CB 1.594 B: 25 48.529 2.308 0.948 0.943 0.958 0.625 CB 1.593 25 residues pruned to eliminate duplicates C: 22 48.188 2.342 1.008 0.949 1.000 0.714 CB 1.543 22 residues pruned to eliminate duplicates D: 25 54.067 2.294 1.060 0.940 0.958 0.417 CB 1.692 E: 25 52.041 2.305 1.155 0.941 1.000 0.667 CB 1.483 25 residues pruned to eliminate duplicates F: 25 52.863 2.308 1.075 0.949 0.958 0.583 CB 1.623 25 residues pruned to eliminate duplicates G: 26 42.289 2.182 0.878 0.939 1.000 0.680 CB 1.434 26 residues pruned to eliminate duplicates H: 25 49.727 2.287 0.832 0.943 0.958 0.583 CB 1.753 25 residues pruned to eliminate duplicates I: 25 47.955 2.316 1.044 0.942 0.917 0.333 CB 1.564 25 residues pruned to eliminate duplicates J: 24 53.049 2.327 1.064 0.941 0.957 0.609 CB 1.671 24 residues pruned to eliminate duplicates K: 12 13.348 2.001 0.533 0.670 0.818 0.364 CA 1.371 L: 34 50.628 2.223 0.881 0.814 1.000 0.576 CB 1.605 25 residues pruned to eliminate duplicates M: 25 54.522 2.303 1.193 0.949 0.958 0.625 CB 1.586 32 residues pruned to eliminate duplicates N: 24 50.842 2.271 0.989 0.955 0.957 0.522 CB 1.686 24 residues pruned to eliminate duplicates O: 24 53.951 2.332 1.073 0.931 1.000 0.565 CB 1.626 24 residues pruned to eliminate duplicates P: 16 15.968 1.932 0.490 0.822 0.933 0.667 CB 1.161 Q: 24 52.094 2.300 1.150 0.959 1.000 0.478 CB 1.506 24 residues pruned to eliminate duplicates R: 11 18.535 2.042 0.544 0.837 0.900 0.700 CB 1.545 12 residues pruned to eliminate duplicates S: 16 30.816 2.118 0.809 0.920 1.000 0.800 CB 1.462 T: 26 44.423 2.178 0.924 0.926 0.960 0.480 CB 1.549 26 residues pruned to eliminate duplicates U: 16 22.557 2.082 0.357 0.908 0.933 0.800 CB 1.570 V: 13 30.800 2.215 1.108 0.924 0.917 0.333 CB 1.459 12 residues pruned to eliminate duplicates W: 25 49.675 2.285 0.920 0.955 0.958 0.625 CB 1.657 25 residues pruned to eliminate duplicates X: 16 25.904 2.014 0.876 0.944 0.933 0.867 CB 1.314 Y: 16 16.484 1.898 0.478 0.813 0.933 0.733 CB 1.238 16 residues pruned to eliminate duplicates Z: 26 51.491 2.198 1.036 0.940 0.960 0.760 CB 1.664 28 residues pruned to eliminate duplicates Z: 15 22.671 2.073 0.471 0.889 0.929 0.786 CA 1.541 Z: 16 25.418 2.009 0.887 0.902 0.933 0.667 CB 1.323 16 residues pruned to eliminate duplicates Z: 25 50.099 2.292 0.897 0.943 1.000 0.708 CB 1.630 25 residues pruned to eliminate duplicates Z: 15 26.986 2.048 0.759 0.921 1.000 0.857 CB 1.409 16 residues pruned to eliminate duplicates Z: 33 48.862 2.248 0.797 0.823 0.969 0.688 CB 1.669 33 residues pruned to eliminate duplicates Z: 25 46.014 2.257 0.838 0.942 1.000 0.750 CB 1.570 25 residues pruned to eliminate duplicates Z: 15 25.279 2.115 0.351 0.929 1.000 0.857 CB 1.654 15 residues pruned to eliminate duplicates Z: 20 31.890 2.234 0.926 0.934 0.842 0.632 CB 1.408 20 residues pruned to eliminate duplicates Z: 15 23.976 2.129 0.486 0.916 1.000 0.929 CB 1.431 15 residues pruned to eliminate duplicates Z: 26 47.074 2.232 0.951 0.937 1.000 0.800 CB 1.505 26 residues pruned to eliminate duplicates Z: 11 16.981 2.107 0.188 0.808 1.000 0.700 CB 1.640 11 residues pruned to eliminate duplicates Z: 24 48.292 2.297 0.838 0.945 0.957 0.870 CB 1.726 24 residues pruned to eliminate duplicates Z: 15 29.670 2.076 0.841 0.874 0.929 0.714 CB 1.626 15 residues pruned to eliminate duplicates Z: 14 20.425 2.045 0.413 0.825 0.923 0.769 CB 1.602 14 residues pruned to eliminate duplicates Z: 15 22.453 2.116 0.209 0.913 1.000 0.857 CB 1.660 15 residues pruned to eliminate duplicates Z: 16 25.513 2.101 0.845 0.881 0.867 0.533 CB 1.420 16 residues pruned to eliminate duplicates Z: 14 16.105 1.991 0.220 0.886 1.000 0.692 CB 1.328 Z: 25 30.533 2.217 0.393 0.927 0.917 0.750 CB 1.544 25 residues pruned to eliminate duplicates Z: 16 17.717 1.938 0.362 0.858 0.933 0.467 CB 1.367 14 residues pruned to eliminate duplicates Z: 15 32.608 2.224 0.610 0.928 1.000 0.929 CB 1.704 16 residues pruned to eliminate duplicates Z: 14 31.221 2.105 0.806 0.898 1.000 0.769 CB 1.629 14 residues pruned to eliminate duplicates Z: 22 44.155 2.291 0.951 0.947 0.905 0.619 CB 1.647 22 residues pruned to eliminate duplicates Z: 15 29.562 2.129 0.706 0.918 1.000 0.643 CB 1.535 16 residues pruned to eliminate duplicates Z: 15 23.737 2.207 0.312 0.895 0.929 0.929 CA 1.691 15 residues pruned to eliminate duplicates Z: 15 29.896 2.184 0.519 0.918 1.000 1.000 CB 1.698 14 residues pruned to eliminate duplicates Z: 14 13.483 1.971 0.538 0.858 0.769 0.385 CB 1.182 14 residues pruned to eliminate duplicates Z: 26 43.902 2.233 0.685 0.939 1.000 0.720 CB 1.621 26 residues pruned to eliminate duplicates Z: 26 45.780 2.231 0.999 0.948 0.960 0.840 CB 1.477 26 residues pruned to eliminate duplicates Z: 25 37.096 2.251 0.507 0.937 1.000 0.833 CB 1.553 25 residues pruned to eliminate duplicates Z: 15 27.523 2.079 0.649 0.924 1.000 0.643 CB 1.507 16 residues pruned to eliminate duplicates Z: 15 22.105 2.173 0.150 0.916 1.000 0.929 CB 1.669 15 residues pruned to eliminate duplicates Z: 16 26.862 2.135 0.523 0.914 1.000 0.800 CB 1.508 15 residues pruned to eliminate duplicates Z: 16 20.399 2.040 0.248 0.866 1.000 0.933 CB 1.515 16 residues pruned to eliminate duplicates Z: 15 20.735 2.020 0.498 0.940 1.000 1.000 CB 1.271 15 residues pruned to eliminate duplicates Z: 24 42.558 2.258 0.804 0.929 1.000 0.913 CB 1.524 24 residues pruned to eliminate duplicates Z: 15 30.452 2.143 0.793 0.923 0.929 0.571 CB 1.604 15 residues pruned to eliminate duplicates Z: 35 53.363 2.187 0.990 0.785 1.000 0.500 CB 1.636 32 residues pruned to eliminate duplicates Z: 12 13.808 1.812 0.557 0.797 0.909 0.455 CB 1.251 Z: 7 8.860 2.049 -0.051 0.808 0.833 0.667 CA 1.708 7 residues pruned to eliminate duplicates Z: 15 32.900 2.147 0.781 0.939 1.000 0.857 CB 1.597 16 residues pruned to eliminate duplicates Z: 35 45.280 2.223 0.982 0.790 0.912 0.500 CB 1.498 29 residues pruned to eliminate duplicates Z: 10 12.819 1.846 0.516 0.836 0.889 0.444 CB 1.286 10 residues pruned to eliminate duplicates Z: 7 8.077 2.089 -0.032 0.722 1.000 0.667 CB 1.335 Z: 11 16.503 2.183 0.288 0.766 0.900 0.500 CB 1.628 11 residues pruned to eliminate duplicates Z: 16 22.173 2.017 0.435 0.934 1.000 0.800 CB 1.380 16 residues pruned to eliminate duplicates Z: 15 20.151 1.955 0.590 0.935 1.000 1.000 CB 1.207 Z: 27 38.422 2.178 0.671 0.779 0.962 0.615 CB 1.684 26 residues pruned to eliminate duplicates Z: 16 17.920 1.894 0.371 0.855 0.933 0.733 CB 1.409 16 residues pruned to eliminate duplicates Z: 25 46.139 2.293 0.880 0.906 0.958 0.667 CB 1.622 25 residues pruned to eliminate duplicates Z: 15 17.313 1.866 0.340 0.895 1.000 0.857 CB 1.326 15 residues pruned to eliminate duplicates Z: 25 54.042 2.307 0.935 0.935 1.000 0.625 CB 1.721 25 residues pruned to eliminate duplicates Z: 47 43.999 2.125 0.777 0.796 0.891 0.457 CB 1.487 63 residues pruned to eliminate duplicates Z: 25 45.998 2.201 0.852 0.907 0.958 0.833 CB 1.707 25 residues pruned to eliminate duplicates Z: 16 16.947 1.907 0.309 0.913 0.933 0.733 CB 1.329 16 residues pruned to eliminate duplicates Z: 16 23.190 2.064 0.404 0.889 1.000 0.800 CB 1.487 15 residues pruned to eliminate duplicates Z: 26 21.798 1.926 0.794 0.644 0.920 0.320 CB 1.199 26 residues pruned to eliminate duplicates Z: 26 44.706 2.219 0.692 0.934 1.000 0.880 CB 1.661 26 residues pruned to eliminate duplicates Z: 16 19.651 1.969 0.513 0.919 0.933 0.533 CB 1.287 16 residues pruned to eliminate duplicates Z: 15 29.562 2.189 0.637 0.892 0.929 0.786 CA 1.705 15 residues pruned to eliminate duplicates Z: 16 36.080 2.300 0.959 0.910 0.933 0.600 CB 1.572 16 residues pruned to eliminate duplicates Z: 27 16.244 1.802 0.313 0.800 0.885 0.731 CB 1.171 27 residues pruned to eliminate duplicates Z: 25 46.572 2.292 0.765 0.920 0.958 0.708 CB 1.727 25 residues pruned to eliminate duplicates Z: 15 28.769 2.144 0.692 0.902 0.929 0.857 CB 1.628 15 residues pruned to eliminate duplicates Z: 15 14.973 1.896 0.333 0.893 1.000 0.643 CB 1.137 Z: 25 37.954 2.240 0.608 0.929 0.958 0.917 CB 1.570 25 residues pruned to eliminate duplicates Z: 16 24.680 2.007 0.948 0.911 0.933 0.600 CB 1.238 16 residues pruned to eliminate duplicates Z: 27 39.042 2.142 0.567 0.932 1.000 0.731 CB 1.592 26 residues pruned to eliminate duplicates Z: 25 52.509 2.278 1.101 0.929 0.958 0.625 CB 1.635 25 residues pruned to eliminate duplicates Z: 25 47.085 2.291 0.755 0.940 0.958 0.708 CB 1.733 25 residues pruned to eliminate duplicates Z: 16 21.170 2.032 0.365 0.892 0.933 0.800 CA 1.516 16 residues pruned to eliminate duplicates Z: 16 21.708 2.055 0.379 0.863 0.933 0.667 CB 1.555 16 residues pruned to eliminate duplicates Z: 25 55.084 2.304 0.907 0.947 1.000 0.750 CB 1.768 25 residues pruned to eliminate duplicates Z: 28 35.305 2.163 0.577 0.763 0.963 0.593 CB 1.637 28 residues pruned to eliminate duplicates Z: 16 22.953 2.103 0.292 0.899 0.933 0.933 CB 1.670 16 residues pruned to eliminate duplicates Z: 25 46.431 2.260 0.826 0.946 0.958 0.875 CB 1.658 25 residues pruned to eliminate duplicates Z: 14 32.118 2.223 1.001 0.910 0.923 0.615 CB 1.539 14 residues pruned to eliminate duplicates Z: 58 42.599 2.135 0.476 0.708 0.965 0.702 CB 1.537 42 residues pruned to eliminate duplicates Z: 25 46.533 2.271 0.741 0.946 0.958 0.833 CB 1.734 25 residues pruned to eliminate duplicates Z: 16 21.455 1.989 0.396 0.913 1.000 0.867 CB 1.412 16 residues pruned to eliminate duplicates Z: 16 27.187 2.024 0.737 0.920 1.000 0.733 CB 1.407 15 residues pruned to eliminate duplicates Z: 14 30.235 2.111 0.710 0.922 1.000 0.769 CB 1.634 14 residues pruned to eliminate duplicates Z: 16 23.659 2.035 0.410 0.931 1.000 0.800 CB 1.489 16 residues pruned to eliminate duplicates Z: 25 30.960 2.172 0.346 0.922 0.958 0.833 CB 1.586 25 residues pruned to eliminate duplicates Z: 25 50.809 2.286 0.931 0.940 0.958 0.583 CB 1.703 25 residues pruned to eliminate duplicates Z: 7 13.024 1.869 0.751 0.863 1.000 0.833 CB 1.193 7 residues pruned to eliminate duplicates Z: 16 27.727 2.113 0.563 0.933 0.933 0.733 CB 1.620 16 residues pruned to eliminate duplicates Z: 25 43.857 2.238 0.928 0.932 0.958 0.625 CB 1.512 25 residues pruned to eliminate duplicates Z: 25 47.967 2.286 0.834 0.937 0.958 0.875 CB 1.695 25 residues pruned to eliminate duplicates Z: 14 24.923 2.090 0.672 0.874 0.923 0.538 CB 1.559 14 residues pruned to eliminate duplicates Z: 16 22.577 2.023 0.689 0.920 0.933 0.467 CB 1.288 15 residues pruned to eliminate duplicates Z: 25 45.845 2.264 0.749 0.941 0.958 0.833 CB 1.711 25 residues pruned to eliminate duplicates Z: 25 55.137 2.285 1.010 0.952 1.000 0.958 CB 1.687 25 residues pruned to eliminate duplicates Z: 26 31.810 2.178 0.672 0.757 0.840 0.480 CB 1.655 26 residues pruned to eliminate duplicates Z: 11 14.561 1.847 0.556 0.816 0.900 0.400 CA 1.353 12 residues pruned to eliminate duplicates Z: 16 17.562 1.930 0.276 0.919 1.000 0.933 CB 1.297 16 residues pruned to eliminate duplicates Z: 27 37.969 2.215 0.980 0.788 0.923 0.231 CB 1.428 27 residues pruned to eliminate duplicates Z: 14 34.574 2.157 0.803 0.939 1.000 0.769 CB 1.713 16 residues pruned to eliminate duplicates Z: 16 23.074 2.074 0.291 0.891 1.000 0.867 CB 1.599 16 residues pruned to eliminate duplicates Z: 21 39.929 2.277 1.074 0.884 0.950 0.550 CB 1.438 21 residues pruned to eliminate duplicates Z: 16 16.710 1.914 0.217 0.896 1.000 0.800 CB 1.327 16 residues pruned to eliminate duplicates Z: 16 21.468 2.011 0.689 0.903 0.933 0.533 CB 1.246 16 residues pruned to eliminate duplicates Z: 15 32.599 2.210 0.573 0.935 1.000 1.000 CA 1.747 15 residues pruned to eliminate duplicates Z: 17 23.632 2.006 0.371 0.903 0.938 0.812 CB 1.633 17 residues pruned to eliminate duplicates Z: 10 9.756 1.614 0.523 0.900 1.000 1.000 CB 0.945 Z: 24 45.165 2.282 0.629 0.948 1.000 0.870 CB 1.749 24 residues pruned to eliminate duplicates Z: 14 26.546 2.196 0.736 0.932 0.923 0.231 CB 1.460 14 residues pruned to eliminate duplicates Z: 15 23.382 1.959 0.780 0.937 1.000 0.929 CB 1.247 15 residues pruned to eliminate duplicates Z: 15 17.386 1.968 0.169 0.906 1.000 0.714 CB 1.436 15 residues pruned to eliminate duplicates Z: 16 15.469 1.938 0.277 0.898 0.933 0.867 CB 1.237 16 residues pruned to eliminate duplicates Z: 25 43.731 2.278 0.889 0.915 0.958 0.667 CB 1.530 25 residues pruned to eliminate duplicates Z: 16 19.401 1.991 0.444 0.920 0.933 0.867 CB 1.315 16 residues pruned to eliminate duplicates Z: 25 41.267 2.262 0.656 0.921 0.958 0.667 CB 1.651 25 residues pruned to eliminate duplicates Z: 9 8.341 1.689 0.165 0.882 0.875 0.875 CB 1.240 9 residues pruned to eliminate duplicates Z: 25 46.549 2.305 0.947 0.931 1.000 0.500 CB 1.479 25 residues pruned to eliminate duplicates Z: 26 48.514 2.236 0.858 0.919 1.000 0.640 CB 1.646 26 residues pruned to eliminate duplicates Z: 14 18.622 2.022 0.396 0.919 1.000 0.692 CB 1.290 14 residues pruned to eliminate duplicates Z: 15 22.697 1.989 0.584 0.933 1.000 0.786 CB 1.344 15 residues pruned to eliminate duplicates Z: 15 39.915 2.320 0.965 0.920 1.000 0.786 CB 1.648 15 residues pruned to eliminate duplicates Z: 14 13.710 1.993 0.099 0.888 1.000 0.615 CB 1.251 14 residues pruned to eliminate duplicates Z: 25 51.082 2.309 0.828 0.934 1.000 0.708 CB 1.722 25 residues pruned to eliminate duplicates Z: 51 42.075 2.164 0.602 0.795 0.940 0.600 CB 1.411 49 residues pruned to eliminate duplicates Z: 15 26.613 2.119 0.604 0.920 1.000 0.857 CB 1.473 15 residues pruned to eliminate duplicates Z: 7 4.267 1.691 0.358 0.744 0.667 0.500 CB 0.915 7 residues pruned to eliminate duplicates Z: 15 16.317 1.891 0.487 0.900 1.000 0.929 CB 1.108 15 residues pruned to eliminate duplicates Z: 26 42.574 2.211 0.872 0.930 0.960 0.600 CB 1.499 26 residues pruned to eliminate duplicates Z: 25 32.219 2.129 0.647 0.845 0.917 0.708 CB 1.522 25 residues pruned to eliminate duplicates Z: 64 47.969 2.103 0.952 0.737 0.857 0.333 CB 1.388 68 residues pruned to eliminate duplicates Z: 11 7.504 1.449 0.275 0.845 0.900 0.700 CB 1.061 11 residues pruned to eliminate duplicates Z: 15 34.643 2.194 1.085 0.929 0.929 0.429 CB 1.525 15 residues pruned to eliminate duplicates Z: 16 18.761 1.887 0.777 0.847 0.933 0.667 CB 1.149 15 residues pruned to eliminate duplicates Z: 15 19.649 1.932 0.563 0.901 1.000 0.714 CB 1.241 15 residues pruned to eliminate duplicates Z: 26 31.935 2.177 0.433 0.902 1.000 0.920 CB 1.460 26 residues pruned to eliminate duplicates Z: 15 29.448 2.087 0.771 0.903 1.000 0.857 CB 1.518 15 residues pruned to eliminate duplicates Z: 15 15.045 1.909 0.384 0.873 0.929 0.857 CB 1.194 15 residues pruned to eliminate duplicates Z: 16 16.781 1.854 0.466 0.848 1.000 0.667 CB 1.182 16 residues pruned to eliminate duplicates Z: 16 25.241 2.046 0.430 0.923 1.000 0.733 CB 1.565 16 residues pruned to eliminate duplicates Z: 33 50.274 2.208 0.898 0.811 1.000 0.344 CB 1.618 34 residues pruned to eliminate duplicates Z: 15 26.815 2.118 0.593 0.922 0.929 0.643 CB 1.608 15 residues pruned to eliminate duplicates Z: 35 44.508 2.247 0.980 0.784 0.882 0.412 CB 1.514 35 residues pruned to eliminate duplicates Z: 8 7.562 1.850 0.223 0.614 1.000 0.429 CB 1.134 9 residues pruned to eliminate duplicates Z: 15 18.090 2.009 0.487 0.921 0.929 0.929 CB 1.227 15 residues pruned to eliminate duplicates Z: 25 47.013 2.273 0.759 0.943 0.958 0.750 CB 1.735 25 residues pruned to eliminate duplicates Z: 16 19.268 1.870 0.676 0.847 1.000 0.733 CB 1.178 16 residues pruned to eliminate duplicates Z: 9 9.700 2.012 0.220 0.475 1.000 0.500 CB 1.434 8 residues pruned to eliminate duplicates Z: 27 40.563 2.092 0.826 0.928 0.962 0.885 CB 1.517 27 residues pruned to eliminate duplicates Z: 11 8.974 1.965 0.501 0.805 0.600 0.600 CB 1.229 11 residues pruned to eliminate duplicates Z: 16 15.406 1.887 0.619 0.884 0.867 0.267 CB 1.086 16 residues pruned to eliminate duplicates Z: 11 21.867 2.121 0.438 0.845 1.000 0.700 CB 1.686 11 residues pruned to eliminate duplicates Z: 24 43.637 2.288 1.057 0.931 0.957 0.391 CB 1.412 24 residues pruned to eliminate duplicates Z: 46 38.354 2.069 0.521 0.771 0.956 0.822 CB 1.496 45 residues pruned to eliminate duplicates Z: 13 19.289 1.936 0.665 0.889 1.000 0.583 CB 1.244 13 residues pruned to eliminate duplicates Z: 25 41.026 2.216 0.954 0.919 0.917 0.208 CB 1.488 25 residues pruned to eliminate duplicates Z: 15 21.741 1.967 0.661 0.920 1.000 0.929 CB 1.252 15 residues pruned to eliminate duplicates Z: 25 53.183 2.303 0.956 0.950 1.000 0.750 CB 1.661 25 residues pruned to eliminate duplicates Z: 21 25.229 2.196 0.426 0.731 0.950 0.850 CB 1.541 21 residues pruned to eliminate duplicates Z: 15 26.084 2.102 0.455 0.918 1.000 0.857 CB 1.608 15 residues pruned to eliminate duplicates Z: 16 19.248 1.953 0.552 0.902 0.933 0.800 CB 1.253 16 residues pruned to eliminate duplicates Z: 6 2.623 1.778 -0.077 0.831 0.600 0.200 CB 0.895 6 residues pruned to eliminate duplicates Z: 15 18.382 1.957 0.472 0.924 1.000 1.000 CB 1.198 15 residues pruned to eliminate duplicates Z: 14 27.485 2.144 0.698 0.905 1.000 0.462 CB 1.490 14 residues pruned to eliminate duplicates Z: 8 12.023 1.763 0.680 0.880 0.857 0.857 CB 1.297 9 residues pruned to eliminate duplicates Z: 60 39.893 2.104 0.527 0.690 0.881 0.627 CB 1.541 60 residues pruned to eliminate duplicates Z: 15 21.558 1.947 0.691 0.899 1.000 0.929 CB 1.251 15 residues pruned to eliminate duplicates Z: 43 39.325 2.188 0.690 0.721 0.905 0.714 CB 1.485 43 residues pruned to eliminate duplicates Z: 48 47.341 2.135 0.679 0.824 0.957 0.681 CB 1.519 51 residues pruned to eliminate duplicates Z: 22 22.249 2.037 0.877 0.745 0.810 0.238 CB 1.259 22 residues pruned to eliminate duplicates Z: 10 14.147 1.851 0.670 0.818 0.889 0.556 CA 1.302 10 residues pruned to eliminate duplicates Z: 18 32.688 2.178 0.655 0.910 0.941 0.647 CA 1.657 18 residues pruned to eliminate duplicates Z: 16 25.424 1.999 0.937 0.933 0.933 0.533 CB 1.268 16 residues pruned to eliminate duplicates Z: 9 9.534 1.697 0.301 0.869 1.000 0.625 CB 1.115 9 residues pruned to eliminate duplicates Z: 19 16.504 1.820 0.546 0.591 0.889 0.500 CB 1.426 19 residues pruned to eliminate duplicates Z: 14 22.978 2.018 0.693 0.934 0.923 0.769 CB 1.409 14 residues pruned to eliminate duplicates Z: 10 15.249 1.871 0.434 0.851 1.000 0.778 CA 1.403 10 residues pruned to eliminate duplicates Z: 17 12.937 1.855 0.683 0.629 0.750 0.438 CB 1.223 17 residues pruned to eliminate duplicates Z: 7 10.968 1.863 0.579 0.892 1.000 0.833 CB 1.094 7 residues pruned to eliminate duplicates Z: 14 15.575 1.844 0.321 0.877 1.000 0.846 CB 1.288 14 residues pruned to eliminate duplicates Z: 62 39.774 2.076 0.441 0.668 0.951 0.639 CB 1.533 62 residues pruned to eliminate duplicates Z: 11 19.144 2.166 0.262 0.841 0.900 0.800 CB 1.834 11 residues pruned to eliminate duplicates Z: 14 21.917 1.930 0.860 0.840 0.923 0.462 CB 1.369 14 residues pruned to eliminate duplicates Z: 6 5.466 1.952 0.235 0.677 0.800 0.800 CB 1.077 6 residues pruned to eliminate duplicates Z: 15 23.806 2.060 0.432 0.912 1.000 0.500 CB 1.527 15 residues pruned to eliminate duplicates Z: 26 18.495 1.918 0.452 0.794 0.880 0.600 CB 1.166 26 residues pruned to eliminate duplicates Z: 15 22.081 1.904 0.697 0.883 1.000 0.714 CB 1.321 15 residues pruned to eliminate duplicates Z: 26 48.257 2.222 0.901 0.946 1.000 0.880 CB 1.580 26 residues pruned to eliminate duplicates Z: 16 15.140 1.904 0.390 0.571 1.000 0.600 CB 1.379 16 residues pruned to eliminate duplicates Z: 16 15.157 1.892 0.139 0.927 1.000 1.000 CB 1.272 16 residues pruned to eliminate duplicates Z: 25 43.331 2.253 0.767 0.937 0.958 0.708 CB 1.614 25 residues pruned to eliminate duplicates Z: 12 17.015 2.002 0.517 0.731 0.909 0.545 CA 1.510 12 residues pruned to eliminate duplicates Z: 14 18.115 1.972 0.656 0.909 1.000 0.615 CB 1.092 14 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 23.587 2.157 0.600 0.775 0.923 0.462 CA 1.610 14 residues pruned to eliminate duplicates Z: 36 48.926 2.190 0.819 0.807 0.971 0.743 CB 1.635 36 residues pruned to eliminate duplicates Z: 26 44.211 2.238 0.868 0.899 0.920 0.720 CB 1.643 26 residues pruned to eliminate duplicates Z: 36 47.568 2.176 0.786 0.801 0.971 0.571 CB 1.637 36 residues pruned to eliminate duplicates Z: 25 53.521 2.302 1.020 0.938 0.958 0.667 CB 1.704 25 residues pruned to eliminate duplicates Z: 49 49.532 2.166 0.764 0.807 0.979 0.667 CB 1.462 48 residues pruned to eliminate duplicates Z: 24 58.992 2.304 1.127 0.959 1.000 0.609 CB 1.721 24 residues pruned to eliminate duplicates Z: 34 44.482 2.246 0.764 0.813 0.909 0.697 CB 1.637 34 residues pruned to eliminate duplicates Z: 34 49.028 2.240 0.849 0.837 0.970 0.667 CB 1.590 34 residues pruned to eliminate duplicates Z: 90 58.430 2.082 0.805 0.755 0.933 0.461 CB 1.409 102 residues pruned to eliminate duplicates Z: 25 53.323 2.307 1.002 0.922 1.000 0.458 CB 1.658 25 residues pruned to eliminate duplicates Z: 35 47.226 2.179 0.975 0.825 0.941 0.471 CB 1.510 34 residues pruned to eliminate duplicates Z: 26 51.803 2.255 0.978 0.937 1.000 0.640 CB 1.616 26 residues pruned to eliminate duplicates Z: 28 47.975 2.233 1.004 0.869 0.926 0.333 CB 1.628 28 residues pruned to eliminate duplicates Z: 37 46.744 2.159 0.857 0.792 0.972 0.500 CB 1.547 37 residues pruned to eliminate duplicates Z: 34 43.857 2.213 0.772 0.813 0.970 0.515 CB 1.529 34 residues pruned to eliminate duplicates Z: 36 45.055 2.171 0.878 0.771 0.943 0.543 CB 1.558 36 residues pruned to eliminate duplicates Z: 35 51.863 2.247 0.891 0.827 0.971 0.824 CB 1.625 35 residues pruned to eliminate duplicates Z: 27 51.311 2.211 1.023 0.940 1.000 0.769 CB 1.562 27 residues pruned to eliminate duplicates Z: 35 50.672 2.234 0.922 0.821 0.971 0.529 CB 1.578 35 residues pruned to eliminate duplicates Z: 35 48.733 2.204 0.849 0.793 0.971 0.559 CB 1.633 35 residues pruned to eliminate duplicates Z: 33 50.119 2.254 0.902 0.793 0.938 0.469 CB 1.706 33 residues pruned to eliminate duplicates Z: 50 49.377 2.139 0.846 0.816 0.959 0.633 CB 1.415 50 residues pruned to eliminate duplicates Z: 35 48.736 2.231 0.852 0.811 0.941 0.441 CB 1.640 35 residues pruned to eliminate duplicates Z: 28 48.887 2.318 0.911 0.832 0.926 0.556 CB 1.723 28 residues pruned to eliminate duplicates Z: 47 48.683 2.156 0.851 0.811 0.957 0.391 CB 1.435 47 residues pruned to eliminate duplicates Z: 34 47.165 2.226 0.792 0.820 0.970 0.636 CB 1.608 34 residues pruned to eliminate duplicates Z: 34 41.961 2.208 0.843 0.800 0.909 0.455 CB 1.519 34 residues pruned to eliminate duplicates Z: 48 47.562 2.134 0.890 0.792 0.936 0.404 CB 1.422 48 residues pruned to eliminate duplicates Z: 34 49.636 2.242 0.805 0.819 1.000 0.515 CB 1.618 34 residues pruned to eliminate duplicates Z: 15 23.733 2.080 0.521 0.923 1.000 0.786 CB 1.409 15 residues pruned to eliminate duplicates Z: 17 19.334 1.960 0.535 0.792 0.938 0.750 CB 1.326 16 residues pruned to eliminate duplicates Z: 16 18.978 1.999 0.434 0.898 0.933 0.800 CB 1.310 16 residues pruned to eliminate duplicates Z: 16 22.526 2.042 0.672 0.856 0.933 0.800 CB 1.347 16 residues pruned to eliminate duplicates Z: 20 21.523 1.937 0.764 0.730 0.947 0.684 CB 1.240 20 residues pruned to eliminate duplicates Z: 16 24.819 2.005 0.806 0.903 0.933 0.733 CB 1.351 16 residues pruned to eliminate duplicates Z: 32 26.929 1.963 0.601 0.801 0.968 0.613 CB 1.222 49 residues pruned to eliminate duplicates Z: 17 25.323 1.977 0.988 0.837 0.938 0.688 CB 1.284 Z: 15 28.123 2.024 1.019 0.917 0.929 0.571 CB 1.398 14 residues pruned to eliminate duplicates Z: 15 27.218 1.973 0.972 0.919 1.000 0.500 CB 1.318 18 residues pruned to eliminate duplicates Z: 16 29.401 2.029 0.975 0.914 1.000 0.533 CB 1.339 15 residues pruned to eliminate duplicates Z: 15 27.311 2.022 0.791 0.931 1.000 0.643 CB 1.408 15 residues pruned to eliminate duplicates Z: 33 29.087 1.951 0.824 0.692 0.875 0.562 CB 1.385 49 residues pruned to eliminate duplicates Z: 69 51.031 2.121 0.738 0.774 0.912 0.632 CB 1.445 62 residues pruned to eliminate duplicates Z: 16 26.084 1.986 1.054 0.938 0.933 0.533 CB 1.231 16 residues pruned to eliminate duplicates Z: 9 10.408 1.703 0.342 0.913 1.000 0.750 CB 1.139 9 residues pruned to eliminate duplicates Z: 9 9.844 1.679 0.556 0.883 1.000 1.000 CB 0.963 9 residues pruned to eliminate duplicates Z: 9 9.936 1.686 0.466 0.878 1.000 0.875 CB 1.032 9 residues pruned to eliminate duplicates Z: 10 8.928 1.598 0.484 0.885 1.000 0.778 CB 0.906 10 residues pruned to eliminate duplicates Z: 9 8.214 1.677 0.363 0.782 1.000 0.750 CB 0.990 9 residues pruned to eliminate duplicates Z: 8 13.292 1.796 0.640 0.901 1.000 1.000 CB 1.218 8 residues pruned to eliminate duplicates Z: 10 8.932 1.649 0.582 0.885 0.889 0.778 CB 0.927 10 residues pruned to eliminate duplicates Z: 10 10.094 1.637 0.914 0.891 0.889 0.556 CB 0.869 10 residues pruned to eliminate duplicates Z: 31 26.603 2.027 0.531 0.674 0.933 0.700 CB 1.430 31 residues pruned to eliminate duplicates Z: 11 9.984 1.565 0.848 0.689 0.800 0.400 CB 1.148 11 residues pruned to eliminate duplicates Z: 31 28.825 2.013 0.513 0.672 1.000 0.667 CB 1.474 31 residues pruned to eliminate duplicates Z: 60 38.417 2.089 0.420 0.664 0.949 0.627 CB 1.525 60 residues pruned to eliminate duplicates Z: 17 14.844 1.883 0.677 0.543 0.938 0.562 CB 1.202 17 residues pruned to eliminate duplicates Z: 7 13.879 1.856 0.866 0.889 1.000 0.667 CB 1.178 7 residues pruned to eliminate duplicates Z: 60 43.069 2.112 0.557 0.674 0.949 0.627 CB 1.529 60 residues pruned to eliminate duplicates Z: 59 44.318 2.118 0.526 0.676 0.983 0.638 CB 1.557 59 residues pruned to eliminate duplicates Z: 61 38.250 2.088 0.439 0.654 0.933 0.667 CB 1.525 61 residues pruned to eliminate duplicates Z: 60 44.488 2.118 0.573 0.670 0.949 0.644 CB 1.564 58 residues pruned to eliminate duplicates Z: 15 26.069 2.185 0.287 0.914 1.000 0.857 CB 1.752 15 residues pruned to eliminate duplicates Z: 39 27.527 2.001 0.511 0.582 0.921 0.684 CB 1.482 39 residues pruned to eliminate duplicates Z: 61 40.990 2.093 0.505 0.661 0.933 0.600 CB 1.551 61 residues pruned to eliminate duplicates Z: 59 37.737 2.123 0.431 0.646 0.948 0.672 CB 1.500 59 residues pruned to eliminate duplicates Z: 42 31.287 2.116 0.462 0.597 0.951 0.634 CB 1.514 42 residues pruned to eliminate duplicates Z: 59 40.173 2.135 0.483 0.680 0.914 0.603 CB 1.545 59 residues pruned to eliminate duplicates Z: 12 14.358 1.879 0.608 0.574 0.818 0.636 CB 1.631 12 residues pruned to eliminate duplicates Z: 59 37.347 2.097 0.467 0.626 0.897 0.534 CB 1.579 59 residues pruned to eliminate duplicates Z: 60 41.108 2.103 0.498 0.667 0.915 0.661 CB 1.590 60 residues pruned to eliminate duplicates Z: 59 44.129 2.126 0.519 0.702 0.948 0.690 CB 1.575 60 residues pruned to eliminate duplicates Z: 15 34.806 2.219 0.681 0.917 1.000 0.714 CA 1.760 15 residues pruned to eliminate duplicates Z: 30 31.507 2.070 0.532 0.731 0.966 0.724 CB 1.552 30 residues pruned to eliminate duplicates Z: 59 42.988 2.139 0.504 0.687 0.948 0.586 CB 1.558 59 residues pruned to eliminate duplicates Z: 59 44.217 2.137 0.557 0.679 0.948 0.621 CB 1.561 59 residues pruned to eliminate duplicates Z: 61 43.076 2.094 0.568 0.666 0.950 0.633 CB 1.530 61 residues pruned to eliminate duplicates Z: 60 42.650 2.117 0.546 0.675 0.949 0.661 CB 1.521 60 residues pruned to eliminate duplicates Z: 47 36.268 2.095 0.662 0.687 0.913 0.435 CB 1.417 47 residues pruned to eliminate duplicates Z: 49 40.007 2.144 0.612 0.708 0.896 0.542 CB 1.543 49 residues pruned to eliminate duplicates Z: 49 37.406 2.062 0.604 0.684 0.938 0.562 CB 1.471 49 residues pruned to eliminate duplicates Z: 58 43.635 2.115 0.640 0.660 0.930 0.561 CB 1.544 58 residues pruned to eliminate duplicates Z: 47 39.270 2.134 0.605 0.696 0.913 0.630 CB 1.547 47 residues pruned to eliminate duplicates Z: 59 43.905 2.136 0.582 0.702 0.931 0.569 CB 1.525 59 residues pruned to eliminate duplicates Z: 62 41.772 2.092 0.492 0.679 0.951 0.623 CB 1.528 62 residues pruned to eliminate duplicates Z: 17 17.620 2.149 0.471 0.515 0.812 0.312 CB 1.689 17 residues pruned to eliminate duplicates Z: 51 39.930 2.122 0.603 0.676 0.920 0.560 CB 1.534 51 residues pruned to eliminate duplicates Z: 11 23.545 2.200 0.896 0.759 0.800 0.300 CB 1.771 11 residues pruned to eliminate duplicates Z: 60 41.130 2.132 0.388 0.697 0.949 0.712 CB 1.592 60 residues pruned to eliminate duplicates Z: 46 40.194 2.137 0.658 0.723 0.889 0.556 CB 1.557 46 residues pruned to eliminate duplicates Z: 61 41.744 2.102 0.502 0.658 0.967 0.650 CB 1.524 61 residues pruned to eliminate duplicates Z: 58 43.721 2.094 0.563 0.676 0.965 0.667 CB 1.559 58 residues pruned to eliminate duplicates Z: 17 18.183 1.993 0.056 0.881 1.000 0.750 CB 1.565 17 residues pruned to eliminate duplicates Z: 30 31.374 2.177 0.575 0.709 0.931 0.552 CB 1.510 30 residues pruned to eliminate duplicates Z: 25 35.769 2.180 0.495 0.810 1.000 0.542 CB 1.710 25 residues pruned to eliminate duplicates Z: 47 44.521 2.140 0.674 0.720 0.957 0.674 CB 1.571 47 residues pruned to eliminate duplicates Z: 30 32.087 2.187 0.545 0.713 0.931 0.655 CB 1.562 30 residues pruned to eliminate duplicates Z: 61 42.941 2.089 0.520 0.664 0.983 0.633 CB 1.525 61 residues pruned to eliminate duplicates Z: 60 44.674 2.127 0.562 0.698 0.949 0.712 CB 1.539 60 residues pruned to eliminate duplicates Z: 59 36.842 2.072 0.418 0.671 0.914 0.638 CB 1.538 59 residues pruned to eliminate duplicates Z: 47 41.208 2.152 0.624 0.721 0.913 0.674 CB 1.559 47 residues pruned to eliminate duplicates Z: 60 46.912 2.118 0.603 0.708 0.966 0.746 CB 1.542 60 residues pruned to eliminate duplicates Z: 46 42.170 2.144 0.606 0.731 0.956 0.689 CB 1.552 46 residues pruned to eliminate duplicates Z: 59 46.443 2.143 0.538 0.711 0.966 0.724 CB 1.582 59 residues pruned to eliminate duplicates Z: 16 23.850 2.061 0.335 0.888 1.000 0.933 CB 1.613 16 residues pruned to eliminate duplicates Z: 15 17.739 1.985 0.450 0.892 1.000 0.714 CB 1.183 15 residues pruned to eliminate duplicates Z: 12 14.737 2.048 0.317 0.891 1.000 0.636 CB 1.184 12 residues pruned to eliminate duplicates Z: 15 18.857 1.915 0.721 0.857 1.000 0.786 CB 1.127 15 residues pruned to eliminate duplicates Z: 13 25.159 2.006 0.923 0.920 1.000 0.667 CB 1.326 13 residues pruned to eliminate duplicates Z: 15 18.073 1.982 0.638 0.876 0.929 0.643 CB 1.164 15 residues pruned to eliminate duplicates Z: 15 19.465 2.000 0.653 0.886 0.929 0.571 CB 1.223 15 residues pruned to eliminate duplicates Z: 47 38.012 2.107 0.630 0.764 0.870 0.674 CB 1.485 47 residues pruned to eliminate duplicates Z: 16 20.089 1.939 0.696 0.847 1.000 0.400 CB 1.171 16 residues pruned to eliminate duplicates Z: 15 23.361 2.012 0.840 0.899 1.000 0.571 CB 1.206 15 residues pruned to eliminate duplicates Z: 14 20.297 2.028 0.692 0.883 0.923 0.615 CB 1.285 14 residues pruned to eliminate duplicates Z: 15 17.097 1.991 0.778 0.882 0.857 0.286 CB 1.090 15 residues pruned to eliminate duplicates Z: 15 17.293 1.988 0.621 0.881 0.929 0.429 CB 1.118 15 residues pruned to eliminate duplicates Z: 17 17.662 1.836 0.642 0.791 0.938 0.250 CB 1.209 17 residues pruned to eliminate duplicates Z: 14 18.633 1.938 0.671 0.854 1.000 0.462 CB 1.178 14 residues pruned to eliminate duplicates Z: 37 33.237 2.080 0.633 0.734 0.917 0.611 CB 1.442 40 residues pruned to eliminate duplicates Z: 15 24.778 2.148 0.484 0.923 1.000 0.857 CB 1.460 15 residues pruned to eliminate duplicates Z: 65 47.274 2.149 0.544 0.754 0.953 0.672 CB 1.490 65 residues pruned to eliminate duplicates Z: 69 51.625 2.134 0.667 0.762 0.941 0.632 CB 1.482 68 residues pruned to eliminate duplicates Z: 15 32.313 2.202 0.933 0.880 0.929 0.500 CB 1.583 15 residues pruned to eliminate duplicates Z: 41 32.641 1.999 0.682 0.702 0.900 0.500 CB 1.419 42 residues pruned to eliminate duplicates Z: 15 33.948 2.080 1.107 0.925 1.000 0.500 CB 1.453 15 residues pruned to eliminate duplicates Z: 59 57.846 2.201 0.820 0.818 0.931 0.655 CB 1.545 59 residues pruned to eliminate duplicates Z: 15 34.303 2.189 0.902 0.923 1.000 0.500 CB 1.547 16 residues pruned to eliminate duplicates Z: 15 36.601 2.206 1.231 0.901 0.929 0.500 CB 1.528 15 residues pruned to eliminate duplicates Z: 66 60.493 2.193 0.804 0.804 0.938 0.615 CB 1.550 66 residues pruned to eliminate duplicates Z: 65 53.254 2.146 0.696 0.766 0.953 0.688 CB 1.516 65 residues pruned to eliminate duplicates Z: 67 48.875 2.146 0.551 0.785 0.939 0.652 CB 1.497 67 residues pruned to eliminate duplicates Z: 64 55.331 2.201 0.722 0.766 0.952 0.556 CB 1.526 64 residues pruned to eliminate duplicates Z: 27 34.408 2.153 0.763 0.777 0.962 0.385 CB 1.448 27 residues pruned to eliminate duplicates Z: 32 28.801 1.975 0.736 0.690 0.968 0.355 CB 1.309 32 residues pruned to eliminate duplicates Z: 66 52.989 2.166 0.663 0.798 0.908 0.615 CB 1.549 66 residues pruned to eliminate duplicates Z: 89 53.389 2.123 0.692 0.720 0.909 0.500 CB 1.428 94 residues pruned to eliminate duplicates Z: 15 18.940 2.014 0.380 0.903 1.000 0.286 CB 1.298 15 residues pruned to eliminate duplicates Z: 34 30.120 2.071 0.787 0.675 0.879 0.424 CB 1.372 34 residues pruned to eliminate duplicates Z: 67 53.287 2.153 0.698 0.776 0.939 0.591 CB 1.497 67 residues pruned to eliminate duplicates Z: 66 54.039 2.171 0.700 0.777 0.938 0.600 CB 1.515 66 residues pruned to eliminate duplicates Z: 31 35.030 2.108 0.909 0.827 0.900 0.200 CB 1.330 31 residues pruned to eliminate duplicates Z: 66 48.422 2.148 0.622 0.778 0.908 0.538 CB 1.487 66 residues pruned to eliminate duplicates Z: 123 70.466 2.129 0.723 0.730 0.959 0.598 CB 1.475 123 residues pruned to eliminate duplicates Z: 72 51.406 2.112 0.710 0.711 0.915 0.352 CB 1.524 72 residues pruned to eliminate duplicates Z: 50 39.099 2.129 0.623 0.723 0.878 0.531 CB 1.507 50 residues pruned to eliminate duplicates Z: 63 49.783 2.173 0.678 0.760 0.935 0.532 CB 1.471 63 residues pruned to eliminate duplicates Z: 66 56.016 2.131 0.826 0.757 0.938 0.508 CB 1.513 66 residues pruned to eliminate duplicates Z: 69 54.966 2.119 0.764 0.774 0.956 0.559 CB 1.465 69 residues pruned to eliminate duplicates Z: 58 60.623 2.192 0.908 0.840 0.947 0.544 CB 1.512 58 residues pruned to eliminate duplicates Z: 35 49.806 2.269 0.929 0.786 0.971 0.647 CB 1.564 35 residues pruned to eliminate duplicates Z: 51 50.153 2.162 0.797 0.807 0.960 0.660 CB 1.455 51 residues pruned to eliminate duplicates Z: 68 59.477 2.135 0.890 0.791 0.955 0.567 CB 1.460 68 residues pruned to eliminate duplicates Z: 37 43.449 2.193 0.833 0.747 0.917 0.667 CB 1.576 37 residues pruned to eliminate duplicates Z: 35 48.497 2.233 0.881 0.785 1.000 0.588 CB 1.541 35 residues pruned to eliminate duplicates Z: 67 62.220 2.170 0.824 0.805 0.985 0.485 CB 1.506 67 residues pruned to eliminate duplicates Z: 34 43.574 2.261 0.856 0.798 0.909 0.606 CB 1.532 34 residues pruned to eliminate duplicates Z: 65 53.971 2.167 0.884 0.752 0.891 0.484 CB 1.482 65 residues pruned to eliminate duplicates Z: 35 46.724 2.255 0.867 0.800 0.941 0.647 CB 1.556 35 residues pruned to eliminate duplicates Z: 50 51.160 2.199 0.854 0.796 0.939 0.490 CB 1.473 50 residues pruned to eliminate duplicates Z: 35 43.875 2.234 0.885 0.793 0.912 0.500 CB 1.515 35 residues pruned to eliminate duplicates Z: 36 49.489 2.226 0.976 0.797 0.914 0.514 CB 1.604 36 residues pruned to eliminate duplicates Z: 53 43.530 2.164 0.774 0.752 0.885 0.481 CB 1.420 53 residues pruned to eliminate duplicates Z: 64 57.237 2.139 0.891 0.778 0.968 0.317 CB 1.441 64 residues pruned to eliminate duplicates Z: 67 58.400 2.156 0.912 0.788 0.955 0.409 CB 1.418 67 residues pruned to eliminate duplicates Z: 35 44.488 2.250 0.820 0.789 0.941 0.353 CB 1.535 35 residues pruned to eliminate duplicates Z: 35 41.137 2.232 0.755 0.780 0.941 0.441 CB 1.495 35 residues pruned to eliminate duplicates Z: 53 43.707 2.144 0.742 0.769 0.885 0.404 CB 1.446 53 residues pruned to eliminate duplicates Z: 66 60.073 2.182 0.876 0.792 0.938 0.431 CB 1.502 66 residues pruned to eliminate duplicates Z: 36 38.875 2.226 0.760 0.763 0.886 0.400 CB 1.499 36 residues pruned to eliminate duplicates Z: 66 59.918 2.191 0.940 0.785 0.938 0.354 CB 1.450 66 residues pruned to eliminate duplicates Z: 36 46.847 2.196 0.938 0.782 0.943 0.486 CB 1.540 36 residues pruned to eliminate duplicates Z: 36 39.310 2.195 0.814 0.765 0.857 0.400 CB 1.538 36 residues pruned to eliminate duplicates Z: 36 44.909 2.199 0.912 0.803 0.914 0.457 CB 1.515 36 residues pruned to eliminate duplicates Z: 66 54.738 2.129 0.897 0.784 0.923 0.338 CB 1.419 66 residues pruned to eliminate duplicates Z: 35 45.776 2.235 0.985 0.798 0.912 0.559 CB 1.495 35 residues pruned to eliminate duplicates Z: 63 50.300 2.176 0.816 0.774 0.887 0.484 CB 1.430 63 residues pruned to eliminate duplicates Z: 64 56.176 2.206 0.904 0.793 0.889 0.365 CB 1.465 64 residues pruned to eliminate duplicates Z: 51 44.383 2.153 0.812 0.799 0.920 0.280 CB 1.346 51 residues pruned to eliminate duplicates Z: 35 44.439 2.258 0.904 0.787 0.912 0.441 CB 1.511 35 residues pruned to eliminate duplicates Z: 26 21.223 1.930 0.444 0.827 0.920 0.800 CB 1.248 25 residues pruned to eliminate duplicates Z: 10 15.432 1.969 0.564 0.830 0.889 0.667 CB 1.414 10 residues pruned to eliminate duplicates Z: 27 16.436 1.862 0.167 0.820 0.923 0.692 CB 1.217 27 residues pruned to eliminate duplicates Z: 91 48.355 2.045 0.663 0.746 0.889 0.433 CB 1.354 91 residues pruned to eliminate duplicates Z: 28 17.467 1.875 0.350 0.747 0.852 0.741 CB 1.250 28 residues pruned to eliminate duplicates Z: 19 13.346 1.965 0.343 0.703 0.833 0.556 CB 1.188 19 residues pruned to eliminate duplicates Z: 25 20.464 1.982 0.425 0.814 0.875 0.708 CB 1.286 25 residues pruned to eliminate duplicates Z: 31 17.613 1.872 0.421 0.710 0.867 0.633 CB 1.153 31 residues pruned to eliminate duplicates Z: 26 19.398 1.893 0.417 0.787 0.880 0.680 CB 1.277 28 residues pruned to eliminate duplicates Z: 26 21.350 1.915 0.447 0.810 0.920 0.600 CB 1.279 26 residues pruned to eliminate duplicates Z: 15 15.853 1.923 0.287 0.909 1.000 0.929 CB 1.215 15 residues pruned to eliminate duplicates Z: 15 18.701 1.897 0.460 0.891 1.000 0.929 CB 1.297 15 residues pruned to eliminate duplicates Z: 26 24.028 1.943 0.617 0.810 0.960 0.560 CB 1.217 27 residues pruned to eliminate duplicates Z: 15 19.734 1.946 0.581 0.901 0.929 0.786 CB 1.318 14 residues pruned to eliminate duplicates Z: 15 21.238 1.940 0.666 0.898 1.000 0.857 CB 1.257 15 residues pruned to eliminate duplicates Z: 15 22.081 1.946 0.785 0.910 1.000 0.857 CB 1.205 15 residues pruned to eliminate duplicates Z: 28 24.873 1.897 0.737 0.781 0.926 0.593 CB 1.224 28 residues pruned to eliminate duplicates Z: 15 23.581 1.934 0.784 0.934 1.000 0.857 CB 1.274 15 residues pruned to eliminate duplicates Z: 15 24.289 1.947 0.847 0.931 1.000 0.786 CB 1.262 15 residues pruned to eliminate duplicates Z: 15 24.419 1.968 0.835 0.939 1.000 0.857 CB 1.256 15 residues pruned to eliminate duplicates Z: 13 24.084 1.900 0.970 0.942 1.000 0.833 CB 1.288 13 residues pruned to eliminate duplicates Z: 26 24.312 1.950 0.701 0.832 0.880 0.640 CB 1.251 26 residues pruned to eliminate duplicates Z: 27 24.836 1.890 0.692 0.789 0.923 0.692 CB 1.279 27 residues pruned to eliminate duplicates Z: 28 22.107 1.886 0.539 0.792 0.852 0.778 CB 1.331 28 residues pruned to eliminate duplicates 191 residues left after pruning, divided into chains as follows: A: 9 B: 157 C: 25 CC for partial structure against native data = 30.74 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.441, Connect. = 0.735 for dens.mod. cycle 1 = 0.300, Contrast = 0.500, Connect. = 0.757 for dens.mod. cycle 2 = 0.300, Contrast = 0.587, Connect. = 0.791 for dens.mod. cycle 3 = 0.300, Contrast = 0.586, Connect. = 0.791 for dens.mod. cycle 4 = 0.300, Contrast = 0.593, Connect. = 0.794 for dens.mod. cycle 5 = 0.300, Contrast = 0.596, Connect. = 0.796 for dens.mod. cycle 6 = 0.300, Contrast = 0.600, Connect. = 0.798 for dens.mod. cycle 7 = 0.300, Contrast = 0.603, Connect. = 0.799 for dens.mod. cycle 8 = 0.300, Contrast = 0.606, Connect. = 0.800 for dens.mod. cycle 9 = 0.300, Contrast = 0.608, Connect. = 0.801 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1183 peaks > 0.5 sigma used to seed fragment search Space for about 269 unique residues taking solvent into account 255 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 40.499 2.254 0.779 0.920 0.957 0.478 CB 1.550 B: 15 23.118 2.039 0.256 0.933 1.000 0.786 CB 1.684 C: 25 56.037 2.312 1.122 0.951 0.958 0.542 CB 1.676 D: 20 38.384 2.151 0.996 0.904 1.000 0.737 CB 1.461 19 residues pruned to eliminate duplicates E: 25 52.374 2.354 0.844 0.935 1.000 0.625 CB 1.717 25 residues pruned to eliminate duplicates F: 33 53.678 2.327 0.874 0.833 0.969 0.781 CB 1.684 27 residues pruned to eliminate duplicates G: 24 55.557 2.336 1.012 0.935 1.000 0.435 CB 1.719 24 residues pruned to eliminate duplicates H: 25 52.268 2.324 1.039 0.933 0.958 0.708 CB 1.639 25 residues pruned to eliminate duplicates I: 25 45.930 2.286 1.020 0.908 0.958 0.375 CB 1.504 25 residues pruned to eliminate duplicates J: 21 40.083 2.309 1.026 0.915 0.850 0.350 CB 1.593 21 residues pruned to eliminate duplicates K: 26 48.578 2.250 1.060 0.948 0.960 0.360 CB 1.508 26 residues pruned to eliminate duplicates L: 24 24.845 2.047 0.321 0.881 0.913 0.783 CB 1.518 24 residues pruned to eliminate duplicates M: 20 26.126 2.300 0.490 0.903 0.789 0.579 CB 1.579 20 residues pruned to eliminate duplicates N: 26 49.680 2.257 1.103 0.943 0.960 0.400 CB 1.511 26 residues pruned to eliminate duplicates O: 25 29.585 2.158 0.472 0.915 0.917 0.583 CB 1.466 25 residues pruned to eliminate duplicates P: 14 21.496 1.972 0.456 0.916 1.000 0.769 CB 1.466 Q: 15 26.009 2.029 0.629 0.900 0.929 0.500 CB 1.618 15 residues pruned to eliminate duplicates R: 15 12.530 1.810 0.478 0.840 0.929 0.643 CB 1.006 S: 15 26.292 2.034 0.516 0.901 1.000 0.714 CB 1.626 15 residues pruned to eliminate duplicates T: 24 37.501 2.169 0.588 0.952 1.000 0.783 CB 1.563 25 residues pruned to eliminate duplicates U: 26 33.901 2.235 0.730 0.900 0.800 0.560 CB 1.566 26 residues pruned to eliminate duplicates V: 13 21.147 2.189 0.299 0.909 0.833 0.750 CB 1.829 13 residues pruned to eliminate duplicates W: 35 33.252 2.176 0.859 0.793 0.794 0.265 CB 1.372 33 residues pruned to eliminate duplicates X: 34 46.699 2.251 0.987 0.810 0.909 0.303 CB 1.526 34 residues pruned to eliminate duplicates Y: 11 13.147 2.122 0.077 0.778 0.900 0.600 CA 1.582 Z: 25 38.108 2.213 0.557 0.935 1.000 0.875 CB 1.574 25 residues pruned to eliminate duplicates Z: 24 34.962 2.185 0.670 0.897 0.957 0.609 CB 1.495 24 residues pruned to eliminate duplicates Z: 14 8.892 1.985 0.303 0.420 0.769 0.462 CB 1.347 8 residues pruned to eliminate duplicates Z: 26 48.413 2.245 0.979 0.916 0.960 0.440 CB 1.603 26 residues pruned to eliminate duplicates Z: 15 14.331 1.828 0.468 0.894 1.000 0.786 CB 1.023 15 residues pruned to eliminate duplicates Z: 25 49.547 2.309 0.780 0.933 1.000 0.542 CB 1.718 25 residues pruned to eliminate duplicates Z: 25 48.613 2.252 0.925 0.942 1.000 0.667 CB 1.588 25 residues pruned to eliminate duplicates Z: 24 50.607 2.269 1.212 0.935 1.000 0.435 CB 1.465 24 residues pruned to eliminate duplicates Z: 15 31.611 2.230 0.618 0.907 0.929 0.714 CA 1.792 Z: 10 13.453 2.033 0.293 0.838 0.889 0.889 CB 1.435 10 residues pruned to eliminate duplicates Z: 14 18.600 2.047 0.326 0.926 1.000 1.000 CB 1.333 Z: 16 24.597 1.977 0.526 0.869 0.933 0.667 CB 1.648 16 residues pruned to eliminate duplicates Z: 10 8.656 2.028 0.046 0.635 0.778 0.333 CB 1.540 11 residues pruned to eliminate duplicates Z: 15 23.416 2.043 0.319 0.895 1.000 0.786 CA 1.665 15 residues pruned to eliminate duplicates Z: 25 44.149 2.213 0.932 0.948 0.958 0.833 CB 1.520 25 residues pruned to eliminate duplicates Z: 15 36.744 2.230 0.748 0.917 1.000 0.786 CA 1.777 15 residues pruned to eliminate duplicates Z: 14 16.655 2.098 -0.037 0.868 0.923 0.692 CA 1.811 14 residues pruned to eliminate duplicates Z: 27 46.846 2.174 0.773 0.939 1.000 0.846 CB 1.656 27 residues pruned to eliminate duplicates Z: 15 27.578 2.155 0.506 0.900 0.929 0.714 CA 1.748 15 residues pruned to eliminate duplicates Z: 13 31.652 2.113 0.669 0.917 1.000 0.750 CA 1.829 13 residues pruned to eliminate duplicates Z: 14 18.495 1.945 0.386 0.884 1.000 0.692 CB 1.375 14 residues pruned to eliminate duplicates Z: 15 21.434 2.078 0.550 0.903 1.000 0.714 CB 1.268 14 residues pruned to eliminate duplicates Z: 12 10.970 1.980 0.137 0.802 0.818 0.636 CB 1.379 12 residues pruned to eliminate duplicates Z: 16 23.288 2.088 0.433 0.840 0.933 0.733 CB 1.608 16 residues pruned to eliminate duplicates Z: 15 23.126 2.140 0.231 0.891 1.000 0.786 CA 1.686 15 residues pruned to eliminate duplicates Z: 26 49.896 2.236 0.998 0.951 0.960 0.760 CB 1.604 26 residues pruned to eliminate duplicates Z: 26 40.455 2.213 0.661 0.908 0.960 0.880 CB 1.628 26 residues pruned to eliminate duplicates Z: 26 35.578 2.133 0.602 0.874 0.920 0.840 CA 1.648 26 residues pruned to eliminate duplicates Z: 59 43.610 2.125 0.702 0.674 0.879 0.534 CB 1.534 47 residues pruned to eliminate duplicates Z: 24 32.783 2.134 0.473 0.935 1.000 0.870 CB 1.515 24 residues pruned to eliminate duplicates Z: 12 14.005 2.154 0.104 0.888 0.909 0.727 CB 1.407 12 residues pruned to eliminate duplicates Z: 24 32.743 2.167 0.454 0.942 1.000 0.957 CB 1.503 24 residues pruned to eliminate duplicates Z: 13 16.124 1.892 0.343 0.877 1.000 0.583 CB 1.331 13 residues pruned to eliminate duplicates Z: 25 53.959 2.277 1.112 0.939 1.000 0.500 CB 1.592 25 residues pruned to eliminate duplicates Z: 25 35.135 2.165 0.594 0.933 0.958 0.875 CB 1.514 25 residues pruned to eliminate duplicates Z: 25 36.169 2.161 0.728 0.911 0.917 0.792 CB 1.529 25 residues pruned to eliminate duplicates Z: 36 42.981 2.229 0.967 0.786 0.829 0.400 CB 1.555 35 residues pruned to eliminate duplicates Z: 21 39.166 2.256 0.943 0.919 0.950 0.600 CB 1.483 21 residues pruned to eliminate duplicates Z: 16 14.370 1.793 0.346 0.935 1.000 1.000 CB 1.072 16 residues pruned to eliminate duplicates Z: 14 25.455 2.031 0.589 0.915 0.923 0.846 CA 1.675 14 residues pruned to eliminate duplicates Z: 11 16.006 1.896 0.563 0.863 0.900 0.600 CA 1.392 Z: 11 12.557 2.061 -0.046 0.798 1.000 0.800 CB 1.555 11 residues pruned to eliminate duplicates Z: 10 20.373 2.220 0.339 0.792 1.000 0.556 CA 1.768 10 residues pruned to eliminate duplicates Z: 15 22.385 2.164 0.315 0.896 0.929 0.857 CA 1.622 15 residues pruned to eliminate duplicates Z: 14 14.046 1.970 0.119 0.853 0.923 0.692 CB 1.415 14 residues pruned to eliminate duplicates Z: 22 39.118 2.221 0.856 0.919 0.952 0.714 CB 1.533 22 residues pruned to eliminate duplicates Z: 15 30.307 2.073 0.869 0.876 0.929 0.786 CB 1.636 15 residues pruned to eliminate duplicates Z: 11 22.263 2.094 0.623 0.804 1.000 0.500 CA 1.588 11 residues pruned to eliminate duplicates Z: 25 50.310 2.319 0.714 0.949 1.000 0.917 CB 1.783 25 residues pruned to eliminate duplicates Z: 26 45.123 2.214 0.848 0.936 0.960 0.760 CB 1.600 26 residues pruned to eliminate duplicates Z: 16 19.710 1.959 0.243 0.894 0.933 0.867 O 1.606 16 residues pruned to eliminate duplicates Z: 25 45.325 2.259 0.880 0.947 0.958 0.708 CB 1.570 25 residues pruned to eliminate duplicates Z: 27 36.642 2.115 0.596 0.933 0.962 0.885 CB 1.545 27 residues pruned to eliminate duplicates Z: 35 25.431 1.955 0.528 0.570 0.971 0.618 CB 1.406 35 residues pruned to eliminate duplicates Z: 15 31.995 2.186 0.712 0.919 0.929 0.714 CA 1.734 15 residues pruned to eliminate duplicates Z: 14 16.793 1.881 0.470 0.915 1.000 0.846 CB 1.190 15 residues pruned to eliminate duplicates Z: 25 51.552 2.300 0.808 0.917 1.000 0.750 CB 1.785 25 residues pruned to eliminate duplicates Z: 13 14.214 1.871 0.793 0.667 0.833 0.417 CB 1.259 13 residues pruned to eliminate duplicates Z: 15 21.830 1.952 0.547 0.924 1.000 0.929 CB 1.356 15 residues pruned to eliminate duplicates Z: 14 25.436 2.207 0.325 0.903 1.000 0.923 CA 1.720 14 residues pruned to eliminate duplicates Z: 16 26.047 2.050 0.564 0.867 0.933 0.667 CA 1.644 16 residues pruned to eliminate duplicates Z: 26 45.085 2.249 0.752 0.907 0.960 0.800 CB 1.693 26 residues pruned to eliminate duplicates Z: 24 40.077 2.254 0.758 0.930 0.957 0.609 CB 1.542 24 residues pruned to eliminate duplicates Z: 17 26.136 1.956 0.485 0.894 1.000 0.562 CB 1.614 17 residues pruned to eliminate duplicates Z: 11 21.615 2.151 0.450 0.897 1.000 0.700 CB 1.568 11 residues pruned to eliminate duplicates Z: 15 18.825 1.839 0.465 0.862 1.000 0.857 CA 1.371 14 residues pruned to eliminate duplicates Z: 25 45.670 2.292 0.837 0.932 0.917 0.750 CB 1.687 25 residues pruned to eliminate duplicates Z: 13 19.653 2.062 0.255 0.911 1.000 0.750 CB 1.553 13 residues pruned to eliminate duplicates Z: 15 19.544 1.954 0.594 0.912 1.000 0.571 CB 1.188 15 residues pruned to eliminate duplicates Z: 23 31.323 2.160 0.490 0.900 0.909 0.909 CB 1.629 23 residues pruned to eliminate duplicates Z: 13 20.738 2.036 0.442 0.848 0.917 0.917 CA 1.651 13 residues pruned to eliminate duplicates Z: 24 40.973 2.230 0.727 0.927 1.000 0.609 CB 1.554 24 residues pruned to eliminate duplicates Z: 25 58.454 2.326 1.042 0.935 1.000 0.792 CB 1.751 25 residues pruned to eliminate duplicates Z: 15 31.203 2.041 1.074 0.877 0.929 0.714 CB 1.540 15 residues pruned to eliminate duplicates Z: 15 32.425 2.196 0.725 0.912 0.929 0.643 CB 1.745 15 residues pruned to eliminate duplicates Z: 11 17.961 2.108 0.478 0.759 0.900 0.500 CA 1.609 11 residues pruned to eliminate duplicates Z: 15 21.042 2.064 0.606 0.862 1.000 0.714 CB 1.246 15 residues pruned to eliminate duplicates Z: 14 18.676 2.090 0.419 0.877 0.923 0.692 CB 1.374 14 residues pruned to eliminate duplicates Z: 13 14.432 2.036 0.117 0.926 1.000 0.917 CB 1.284 13 residues pruned to eliminate duplicates Z: 10 12.521 1.888 0.487 0.898 0.778 0.556 CA 1.368 10 residues pruned to eliminate duplicates Z: 27 22.311 1.921 0.511 0.822 0.923 0.692 CB 1.235 12 residues pruned to eliminate duplicates Z: 42 29.051 2.020 0.485 0.605 0.902 0.610 CB 1.515 42 residues pruned to eliminate duplicates Z: 9 21.575 2.202 0.517 0.883 1.000 0.750 CB 1.652 9 residues pruned to eliminate duplicates Z: 11 16.888 1.933 0.676 0.840 0.900 0.700 CA 1.367 11 residues pruned to eliminate duplicates Z: 15 18.942 1.951 0.645 0.906 1.000 0.929 CB 1.122 15 residues pruned to eliminate duplicates Z: 15 22.139 2.061 0.883 0.909 1.000 0.571 CB 1.082 15 residues pruned to eliminate duplicates Z: 25 50.743 2.272 0.978 0.922 1.000 0.625 CB 1.621 25 residues pruned to eliminate duplicates Z: 14 22.222 1.968 0.628 0.909 1.000 0.615 CB 1.365 14 residues pruned to eliminate duplicates Z: 22 28.995 2.175 0.755 0.745 0.857 0.571 CB 1.554 22 residues pruned to eliminate duplicates Z: 15 21.497 1.980 0.825 0.907 0.857 0.571 CB 1.318 15 residues pruned to eliminate duplicates Z: 14 22.690 2.062 0.503 0.838 0.923 0.769 CA 1.645 14 residues pruned to eliminate duplicates Z: 15 23.856 2.027 0.923 0.927 0.929 0.714 CB 1.234 14 residues pruned to eliminate duplicates Z: 24 31.608 2.117 0.617 0.868 0.957 0.826 CB 1.472 24 residues pruned to eliminate duplicates Z: 13 11.255 1.717 0.278 0.871 0.750 0.333 CA 1.440 13 residues pruned to eliminate duplicates Z: 25 42.877 2.253 0.513 0.933 1.000 0.917 CA 1.791 25 residues pruned to eliminate duplicates Z: 13 12.485 1.920 0.026 0.868 0.917 0.833 CB 1.459 13 residues pruned to eliminate duplicates Z: 7 5.688 1.726 0.470 0.773 1.000 0.667 CB 0.719 7 residues pruned to eliminate duplicates Z: 8 10.899 1.758 0.351 0.901 1.000 1.000 CB 1.238 Z: 16 16.965 1.866 0.130 0.870 1.000 0.800 CB 1.517 16 residues pruned to eliminate duplicates Z: 14 16.981 1.868 0.468 0.909 1.000 0.846 CB 1.219 14 residues pruned to eliminate duplicates Z: 7 8.872 1.823 0.417 0.855 0.833 0.667 CB 1.241 8 residues pruned to eliminate duplicates Z: 26 41.122 2.236 0.785 0.900 0.880 0.720 CB 1.672 26 residues pruned to eliminate duplicates Z: 15 24.472 2.067 0.745 0.912 1.000 0.714 CB 1.285 15 residues pruned to eliminate duplicates Z: 14 27.752 2.208 0.885 0.918 1.000 0.462 CB 1.304 14 residues pruned to eliminate duplicates Z: 58 35.586 2.055 0.406 0.627 0.947 0.579 CB 1.529 58 residues pruned to eliminate duplicates Z: 34 49.414 2.267 0.695 0.813 0.970 0.879 CB 1.758 34 residues pruned to eliminate duplicates Z: 33 49.468 2.293 0.949 0.821 0.938 0.406 CB 1.579 33 residues pruned to eliminate duplicates Z: 12 17.170 2.010 0.134 0.916 1.000 0.909 O 1.604 12 residues pruned to eliminate duplicates Z: 26 33.342 2.090 0.462 0.922 1.000 0.920 CB 1.534 24 residues pruned to eliminate duplicates Z: 25 18.224 1.956 0.406 0.806 0.833 0.500 CB 1.243 25 residues pruned to eliminate duplicates Z: 25 42.853 2.214 0.783 0.925 0.958 0.792 CB 1.623 25 residues pruned to eliminate duplicates Z: 15 13.765 1.748 0.160 0.928 1.000 0.857 CB 1.270 15 residues pruned to eliminate duplicates Z: 9 9.812 2.120 0.367 0.787 0.625 0.250 CB 1.488 9 residues pruned to eliminate duplicates Z: 25 39.710 2.221 0.974 0.942 0.917 0.583 CB 1.399 25 residues pruned to eliminate duplicates Z: 11 16.622 2.074 0.277 0.786 0.900 0.600 CB 1.715 11 residues pruned to eliminate duplicates Z: 25 41.048 2.208 0.749 0.945 0.958 0.833 CB 1.567 25 residues pruned to eliminate duplicates Z: 9 9.574 2.096 -0.021 0.797 0.875 0.500 CB 1.454 9 residues pruned to eliminate duplicates Z: 11 13.248 1.801 0.765 0.761 0.800 0.200 CA 1.307 11 residues pruned to eliminate duplicates Z: 9 15.294 1.773 0.772 0.894 1.000 0.875 CB 1.235 8 residues pruned to eliminate duplicates Z: 16 21.803 1.901 0.512 0.867 0.933 0.800 CB 1.536 16 residues pruned to eliminate duplicates Z: 24 30.019 2.112 0.385 0.932 0.957 0.739 CB 1.562 24 residues pruned to eliminate duplicates Z: 13 14.269 1.806 0.697 0.929 1.000 0.750 CB 0.940 Z: 18 27.254 2.225 1.020 0.929 0.765 0.471 CB 1.346 18 residues pruned to eliminate duplicates Z: 13 13.556 1.705 0.823 0.941 1.000 0.917 CB 0.874 14 residues pruned to eliminate duplicates Z: 14 16.563 1.984 0.645 0.899 0.923 0.615 CB 1.090 14 residues pruned to eliminate duplicates Z: 16 18.674 1.989 0.585 0.894 0.933 0.800 CB 1.176 16 residues pruned to eliminate duplicates Z: 13 17.944 1.857 0.453 0.871 0.917 0.917 CB 1.527 13 residues pruned to eliminate duplicates Z: 15 26.303 2.045 1.021 0.928 0.929 0.714 CB 1.282 15 residues pruned to eliminate duplicates Z: 34 41.961 2.096 1.067 0.801 0.970 0.606 CB 1.336 27 residues pruned to eliminate duplicates Z: 30 42.995 2.140 0.993 0.793 0.966 0.517 CB 1.500 30 residues pruned to eliminate duplicates Z: 16 25.561 1.989 0.906 0.916 1.000 0.867 CB 1.229 15 residues pruned to eliminate duplicates Z: 15 24.958 2.055 0.823 0.893 0.929 0.857 CB 1.376 15 residues pruned to eliminate duplicates Z: 26 47.176 2.224 0.812 0.949 1.000 0.920 CB 1.616 26 residues pruned to eliminate duplicates Z: 17 10.407 1.684 0.407 0.772 0.875 0.562 CB 0.987 16 residues pruned to eliminate duplicates Z: 10 11.125 1.678 0.424 0.904 1.000 0.778 CB 1.106 10 residues pruned to eliminate duplicates Z: 35 49.441 2.276 0.992 0.774 0.941 0.559 CB 1.560 35 residues pruned to eliminate duplicates Z: 10 14.307 1.760 0.784 0.842 0.889 0.667 CB 1.274 10 residues pruned to eliminate duplicates Z: 15 25.598 2.159 0.588 0.868 0.929 0.643 CB 1.571 15 residues pruned to eliminate duplicates Z: 15 27.685 2.008 0.880 0.933 1.000 0.571 CB 1.368 16 residues pruned to eliminate duplicates Z: 26 46.423 2.222 0.886 0.917 0.960 0.920 CB 1.628 26 residues pruned to eliminate duplicates Z: 6 2.567 1.679 0.043 0.294 0.800 0.600 CA 1.032 6 residues pruned to eliminate duplicates Z: 26 37.750 2.206 0.908 0.909 0.920 0.520 CB 1.384 26 residues pruned to eliminate duplicates Z: 30 25.299 2.025 0.676 0.700 0.793 0.517 CB 1.454 30 residues pruned to eliminate duplicates Z: 15 8.795 1.639 0.159 0.914 0.929 0.857 CB 0.942 14 residues pruned to eliminate duplicates Z: 12 15.222 1.769 0.883 0.944 1.000 0.727 CB 0.954 12 residues pruned to eliminate duplicates Z: 14 20.025 2.065 0.570 0.906 0.923 0.769 CB 1.320 14 residues pruned to eliminate duplicates Z: 7 4.752 1.615 0.558 0.488 0.667 0.500 CB 1.170 7 residues pruned to eliminate duplicates Z: 28 22.650 1.883 0.502 0.849 0.963 0.630 CB 1.187 27 residues pruned to eliminate duplicates Z: 15 26.868 2.075 0.375 0.907 1.000 0.643 CA 1.789 15 residues pruned to eliminate duplicates Z: 22 15.342 2.036 0.164 0.521 0.952 0.286 CB 1.453 22 residues pruned to eliminate duplicates Z: 16 15.245 1.939 0.333 0.891 0.933 0.800 CB 1.173 16 residues pruned to eliminate duplicates Z: 26 43.895 2.249 0.897 0.915 0.920 0.840 CB 1.581 26 residues pruned to eliminate duplicates Z: 20 28.257 2.073 0.796 0.739 0.947 0.474 CB 1.484 20 residues pruned to eliminate duplicates Z: 42 33.781 2.107 0.636 0.618 0.927 0.707 CB 1.477 42 residues pruned to eliminate duplicates Z: 14 13.536 1.869 0.278 0.857 1.000 0.769 CB 1.158 14 residues pruned to eliminate duplicates Z: 20 11.977 1.892 0.399 0.469 0.842 0.474 CB 1.272 20 residues pruned to eliminate duplicates Z: 17 13.564 1.899 0.472 0.752 0.875 0.625 CB 1.107 17 residues pruned to eliminate duplicates Z: 9 2.041 1.176 0.130 0.401 0.875 0.750 N 0.689 Z: 14 7.923 1.709 0.349 0.900 0.923 0.769 CB 0.737 14 residues pruned to eliminate duplicates Z: 9 10.916 1.931 0.388 0.495 1.000 0.750 CB 1.448 6 residues pruned to eliminate duplicates Z: 10 7.980 1.620 0.084 0.856 1.000 0.667 CA 1.117 10 residues pruned to eliminate duplicates Z: 15 9.729 1.699 0.624 0.378 0.857 0.429 CB 1.253 12 residues pruned to eliminate duplicates Z: 25 20.116 1.977 0.296 0.829 0.958 0.542 CB 1.259 25 residues pruned to eliminate duplicates Z: 20 16.310 1.953 0.607 0.816 0.789 0.632 CB 1.147 20 residues pruned to eliminate duplicates Z: 14 10.580 1.670 0.416 0.940 1.000 0.769 CB 0.861 14 residues pruned to eliminate duplicates Z: 14 28.571 2.109 0.534 0.913 1.000 0.615 CB 1.733 14 residues pruned to eliminate duplicates Z: 11 14.236 1.969 0.840 0.859 0.800 0.300 CB 1.143 11 residues pruned to eliminate duplicates Z: 6 4.910 1.475 0.312 0.824 0.800 0.800 CB 1.071 5 residues pruned to eliminate duplicates Z: 44 29.374 2.066 0.545 0.574 0.907 0.558 CB 1.441 44 residues pruned to eliminate duplicates Z: 18 28.977 2.191 0.491 0.681 1.000 0.765 CA 1.823 19 residues pruned to eliminate duplicates Z: 31 27.420 2.019 0.605 0.650 0.933 0.433 CB 1.439 35 residues pruned to eliminate duplicates Z: 9 13.626 1.664 0.715 0.800 1.000 1.000 CB 1.299 9 residues pruned to eliminate duplicates Z: 36 20.545 1.902 0.410 0.531 0.943 0.457 CB 1.331 36 residues pruned to eliminate duplicates Z: 7 2.505 1.411 0.444 0.248 0.667 0.333 C 1.007 6 0.501 1.392 -0.382 0.100 0.800 0.400 N 0.542 ? Z: 13 10.750 1.781 0.585 0.872 1.000 0.583 CB 0.801 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 10.331 1.685 0.583 0.902 1.000 0.857 CB 1.044 8 residues pruned to eliminate duplicates Z: 8 13.123 1.801 0.534 0.912 1.000 1.000 CB 1.272 8 residues pruned to eliminate duplicates Z: 8 18.608 1.811 1.015 0.900 1.000 0.857 CB 1.376 8 residues pruned to eliminate duplicates Z: 10 13.592 1.662 0.764 0.888 1.000 0.667 CB 1.114 10 residues pruned to eliminate duplicates Z: 10 12.872 1.667 0.782 0.808 1.000 0.778 CB 1.105 10 residues pruned to eliminate duplicates Z: 9 13.806 1.684 0.767 0.893 1.000 0.750 CB 1.177 9 residues pruned to eliminate duplicates Z: 10 8.136 1.641 0.479 0.767 0.778 0.556 CB 1.134 10 residues pruned to eliminate duplicates Z: 18 11.414 1.911 0.549 0.402 0.941 0.412 CB 1.101 18 residues pruned to eliminate duplicates Z: 59 38.609 2.104 0.462 0.649 0.931 0.586 CB 1.541 60 residues pruned to eliminate duplicates Z: 7 5.084 1.558 0.721 0.501 0.833 0.667 CB 0.928 7 residues pruned to eliminate duplicates Z: 57 39.961 2.153 0.459 0.687 0.911 0.625 CB 1.572 57 residues pruned to eliminate duplicates Z: 55 42.475 2.122 0.548 0.708 0.926 0.611 CB 1.573 55 residues pruned to eliminate duplicates Z: 31 30.118 2.062 0.571 0.664 0.967 0.500 CB 1.509 31 residues pruned to eliminate duplicates Z: 44 33.737 2.029 0.615 0.610 0.953 0.581 CB 1.483 43 residues pruned to eliminate duplicates Z: 8 14.165 1.836 0.865 0.865 1.000 0.286 CB 1.145 8 residues pruned to eliminate duplicates Z: 59 39.453 2.119 0.567 0.655 0.897 0.655 CB 1.508 59 residues pruned to eliminate duplicates Z: 59 42.119 2.120 0.554 0.664 0.931 0.586 CB 1.550 58 residues pruned to eliminate duplicates Z: 22 35.497 2.111 0.678 0.844 1.000 0.714 CA 1.628 22 residues pruned to eliminate duplicates Z: 59 41.840 2.113 0.587 0.666 0.914 0.500 CB 1.537 59 residues pruned to eliminate duplicates Z: 58 45.531 2.128 0.681 0.666 0.912 0.579 CB 1.585 58 residues pruned to eliminate duplicates Z: 37 30.851 2.091 0.611 0.603 0.944 0.611 CB 1.466 37 residues pruned to eliminate duplicates Z: 62 41.197 2.094 0.476 0.649 0.951 0.607 CB 1.562 62 residues pruned to eliminate duplicates Z: 43 43.797 2.201 0.690 0.731 0.857 0.548 CB 1.722 43 residues pruned to eliminate duplicates Z: 42 29.528 2.065 0.669 0.574 0.902 0.585 CB 1.380 42 residues pruned to eliminate duplicates Z: 41 32.335 2.104 0.547 0.621 0.950 0.575 CB 1.475 41 residues pruned to eliminate duplicates Z: 24 24.831 2.089 0.627 0.635 0.826 0.739 CA 1.624 24 residues pruned to eliminate duplicates Z: 31 29.804 2.021 0.656 0.645 0.967 0.567 CB 1.469 31 residues pruned to eliminate duplicates Z: 55 33.713 2.066 0.531 0.617 0.870 0.685 CB 1.492 55 residues pruned to eliminate duplicates Z: 54 36.101 2.061 0.640 0.607 0.868 0.509 CB 1.527 54 residues pruned to eliminate duplicates Z: 42 30.614 2.066 0.605 0.583 0.902 0.561 CB 1.475 42 residues pruned to eliminate duplicates Z: 27 27.798 2.148 0.649 0.663 0.846 0.692 CB 1.563 27 residues pruned to eliminate duplicates Z: 59 44.839 2.134 0.636 0.674 0.931 0.500 CB 1.543 60 residues pruned to eliminate duplicates Z: 18 29.069 2.182 0.775 0.762 0.941 0.588 CB 1.532 18 residues pruned to eliminate duplicates Z: 46 37.170 2.149 0.498 0.668 0.911 0.578 CB 1.618 46 residues pruned to eliminate duplicates Z: 11 12.666 2.076 0.392 0.487 0.800 0.700 CB 1.757 11 residues pruned to eliminate duplicates Z: 13 8.545 2.075 0.402 0.356 0.833 0.500 CB 1.188 13 residues pruned to eliminate duplicates Z: 45 33.860 2.136 0.444 0.640 0.955 0.545 CB 1.520 45 residues pruned to eliminate duplicates Z: 12 13.652 2.045 0.361 0.528 0.909 0.545 CB 1.582 12 residues pruned to eliminate duplicates Z: 58 43.712 2.138 0.585 0.682 0.912 0.614 CB 1.584 58 residues pruned to eliminate duplicates Z: 41 38.800 2.191 0.620 0.680 0.850 0.525 CB 1.723 41 residues pruned to eliminate duplicates Z: 28 33.084 2.184 0.503 0.716 0.963 0.556 CB 1.656 28 residues pruned to eliminate duplicates Z: 57 42.875 2.143 0.533 0.697 0.911 0.696 CB 1.600 57 residues pruned to eliminate duplicates Z: 29 28.531 2.171 0.585 0.667 0.821 0.500 CB 1.635 29 residues pruned to eliminate duplicates Z: 45 48.879 2.145 0.732 0.737 0.977 0.614 CB 1.641 45 residues pruned to eliminate duplicates Z: 11 17.316 2.132 0.752 0.689 0.800 0.300 CB 1.541 11 residues pruned to eliminate duplicates Z: 60 47.814 2.097 0.606 0.687 1.000 0.661 CB 1.557 60 residues pruned to eliminate duplicates Z: 59 41.372 2.110 0.528 0.674 0.931 0.672 CB 1.542 59 residues pruned to eliminate duplicates Z: 44 43.597 2.139 0.619 0.743 0.953 0.628 CB 1.620 44 residues pruned to eliminate duplicates Z: 29 34.156 2.191 0.535 0.708 0.964 0.536 CB 1.647 30 residues pruned to eliminate duplicates Z: 13 23.114 2.180 0.436 0.893 0.917 0.250 CB 1.669 13 residues pruned to eliminate duplicates Z: 59 42.812 2.095 0.624 0.680 0.931 0.586 CB 1.505 59 residues pruned to eliminate duplicates Z: 55 41.673 2.120 0.664 0.639 0.907 0.426 CB 1.556 55 residues pruned to eliminate duplicates Z: 59 47.285 2.147 0.603 0.691 0.983 0.621 CB 1.542 59 residues pruned to eliminate duplicates Z: 15 18.157 1.854 0.862 0.690 0.929 0.429 CB 1.272 14 residues pruned to eliminate duplicates Z: 11 22.469 2.043 0.930 0.804 0.900 0.400 CB 1.536 11 residues pruned to eliminate duplicates Z: 57 44.013 2.147 0.597 0.671 0.964 0.554 CB 1.519 57 residues pruned to eliminate duplicates Z: 7 8.846 1.780 1.003 0.487 0.833 0.167 CB 1.232 7 residues pruned to eliminate duplicates Z: 7 7.010 1.904 -0.167 0.658 1.000 0.667 CB 1.558 7 residues pruned to eliminate duplicates Z: 29 24.601 2.023 0.455 0.773 0.929 0.500 CB 1.336 29 residues pruned to eliminate duplicates Z: 15 25.040 2.043 0.781 0.867 1.000 0.714 CB 1.345 15 residues pruned to eliminate duplicates Z: 30 33.456 2.007 0.737 0.772 1.000 0.655 CB 1.402 30 residues pruned to eliminate duplicates Z: 33 26.686 1.969 0.547 0.653 0.969 0.625 CB 1.386 33 residues pruned to eliminate duplicates Z: 29 26.921 2.008 0.531 0.710 0.964 0.571 CB 1.418 29 residues pruned to eliminate duplicates Z: 40 24.744 1.957 0.428 0.620 0.923 0.462 CB 1.372 40 residues pruned to eliminate duplicates Z: 38 27.752 2.043 0.408 0.668 0.946 0.649 CB 1.435 38 residues pruned to eliminate duplicates Z: 74 47.013 2.072 0.573 0.708 0.945 0.507 CB 1.479 74 residues pruned to eliminate duplicates Z: 15 23.221 2.043 0.689 0.870 1.000 0.857 CB 1.313 15 residues pruned to eliminate duplicates Z: 64 45.574 2.060 0.597 0.776 0.968 0.683 CB 1.412 64 residues pruned to eliminate duplicates Z: 89 42.037 2.063 0.451 0.657 0.898 0.580 CB 1.441 89 residues pruned to eliminate duplicates Z: 56 41.084 2.129 0.538 0.750 0.927 0.655 CB 1.459 56 residues pruned to eliminate duplicates Z: 27 23.649 2.066 0.398 0.742 0.923 0.654 CB 1.401 27 residues pruned to eliminate duplicates Z: 56 42.187 2.150 0.721 0.767 0.891 0.691 CB 1.362 56 residues pruned to eliminate duplicates Z: 53 43.832 2.170 0.612 0.792 0.904 0.500 CB 1.489 53 residues pruned to eliminate duplicates Z: 59 35.518 2.043 0.608 0.675 0.931 0.517 CB 1.298 59 residues pruned to eliminate duplicates Z: 23 23.916 2.177 0.442 0.757 0.909 0.318 CB 1.421 23 residues pruned to eliminate duplicates Z: 27 22.217 2.063 0.550 0.695 0.846 0.231 CB 1.348 27 residues pruned to eliminate duplicates Z: 29 28.636 2.038 0.735 0.715 0.893 0.286 CB 1.411 29 residues pruned to eliminate duplicates Z: 20 12.637 1.985 0.310 0.543 0.842 0.368 CB 1.270 20 residues pruned to eliminate duplicates Z: 25 23.091 2.126 0.524 0.717 0.833 0.458 CB 1.434 25 residues pruned to eliminate duplicates Z: 28 27.416 2.075 0.608 0.758 0.926 0.481 CB 1.357 28 residues pruned to eliminate duplicates Z: 27 27.328 2.105 0.641 0.713 0.885 0.423 CB 1.446 27 residues pruned to eliminate duplicates Z: 15 16.908 2.101 0.373 0.733 0.857 0.500 CB 1.482 15 residues pruned to eliminate duplicates Z: 27 37.297 2.111 0.849 0.781 1.000 0.346 CB 1.462 27 residues pruned to eliminate duplicates Z: 26 24.836 2.100 0.620 0.745 0.880 0.160 CB 1.333 26 residues pruned to eliminate duplicates Z: 14 21.424 2.124 0.719 0.749 0.846 0.692 CB 1.540 14 residues pruned to eliminate duplicates Z: 48 41.249 2.089 0.683 0.751 0.957 0.681 CB 1.428 48 residues pruned to eliminate duplicates Z: 61 45.802 2.089 0.699 0.768 0.950 0.583 CB 1.383 61 residues pruned to eliminate duplicates Z: 60 52.568 2.117 0.855 0.770 0.966 0.627 CB 1.420 60 residues pruned to eliminate duplicates Z: 57 34.158 2.049 0.663 0.659 0.911 0.571 CB 1.269 57 residues pruned to eliminate duplicates Z: 61 42.608 2.059 0.766 0.724 0.900 0.550 CB 1.373 61 residues pruned to eliminate duplicates Z: 32 32.788 2.143 0.719 0.754 0.903 0.581 CB 1.411 32 residues pruned to eliminate duplicates Z: 36 32.470 2.016 0.826 0.783 0.857 0.571 CB 1.356 36 residues pruned to eliminate duplicates Z: 61 41.743 2.062 0.731 0.763 0.867 0.567 CB 1.379 61 residues pruned to eliminate duplicates Z: 27 30.282 2.172 0.544 0.841 0.962 0.692 CB 1.373 27 residues pruned to eliminate duplicates Z: 33 39.526 2.114 0.742 0.793 1.000 0.594 CB 1.467 33 residues pruned to eliminate duplicates Z: 32 28.653 2.010 0.697 0.759 0.903 0.677 CB 1.327 32 residues pruned to eliminate duplicates Z: 61 48.015 2.079 0.762 0.779 0.967 0.633 CB 1.369 61 residues pruned to eliminate duplicates Z: 29 36.437 2.192 0.806 0.832 0.929 0.571 CB 1.407 29 residues pruned to eliminate duplicates Z: 45 40.758 2.141 0.794 0.765 0.909 0.614 CB 1.391 45 residues pruned to eliminate duplicates Z: 32 36.857 2.124 0.870 0.759 0.935 0.484 CB 1.416 32 residues pruned to eliminate duplicates Z: 34 33.886 2.105 0.707 0.779 0.909 0.606 CB 1.412 34 residues pruned to eliminate duplicates Z: 33 33.194 2.122 0.823 0.727 0.875 0.500 CB 1.413 33 residues pruned to eliminate duplicates Z: 33 30.381 2.120 0.706 0.781 0.812 0.562 CB 1.426 33 residues pruned to eliminate duplicates Z: 33 30.035 2.102 0.636 0.794 0.875 0.500 CB 1.364 33 residues pruned to eliminate duplicates Z: 61 43.981 2.051 0.752 0.704 0.933 0.483 CB 1.407 61 residues pruned to eliminate duplicates Z: 24 26.236 2.143 0.597 0.767 0.913 0.478 CB 1.382 24 residues pruned to eliminate duplicates Z: 21 36.424 2.284 1.006 0.884 0.850 0.550 CB 1.511 21 residues pruned to eliminate duplicates Z: 31 26.219 2.154 0.549 0.793 0.767 0.400 CB 1.447 39 residues pruned to eliminate duplicates Z: 29 35.520 2.208 0.772 0.820 0.893 0.464 CB 1.456 29 residues pruned to eliminate duplicates Z: 12 10.024 1.931 -0.118 0.818 1.000 0.909 CB 1.346 12 residues pruned to eliminate duplicates Z: 36 28.279 2.115 0.506 0.768 0.800 0.400 CB 1.479 36 residues pruned to eliminate duplicates Z: 8 6.313 1.853 -0.014 0.723 1.000 1.000 CB 1.068 8 residues pruned to eliminate duplicates Z: 13 9.758 1.870 -0.092 0.697 1.000 0.917 CA 1.386 13 residues pruned to eliminate duplicates Z: 12 9.051 1.936 -0.109 0.722 1.000 0.818 CA 1.295 12 residues pruned to eliminate duplicates Z: 10 11.508 1.983 0.222 0.750 0.889 0.667 CB 1.426 10 residues pruned to eliminate duplicates Z: 11 10.730 1.943 0.171 0.770 0.900 0.800 CB 1.304 11 residues pruned to eliminate duplicates Z: 11 10.350 1.930 -0.022 0.786 1.000 0.800 CB 1.349 11 residues pruned to eliminate duplicates Z: 42 40.468 2.149 0.593 0.743 0.927 0.732 CB 1.602 47 residues pruned to eliminate duplicates Z: 29 47.872 2.227 0.884 0.835 1.000 0.714 CB 1.616 29 residues pruned to eliminate duplicates Z: 36 51.243 2.253 0.799 0.790 0.971 0.714 CB 1.705 36 residues pruned to eliminate duplicates Z: 23 54.211 2.335 0.888 0.944 1.000 0.818 CB 1.815 23 residues pruned to eliminate duplicates Z: 32 48.239 2.327 0.686 0.806 0.968 0.677 CB 1.747 32 residues pruned to eliminate duplicates Z: 36 51.643 2.272 0.832 0.786 0.971 0.686 CB 1.678 35 residues pruned to eliminate duplicates Z: 23 48.203 2.306 0.962 0.935 0.955 0.591 CB 1.658 23 residues pruned to eliminate duplicates Z: 37 46.428 2.234 0.834 0.773 0.917 0.694 CB 1.617 37 residues pruned to eliminate duplicates Z: 35 52.746 2.274 0.968 0.793 0.941 0.500 CB 1.660 35 residues pruned to eliminate duplicates Z: 37 52.579 2.224 0.861 0.771 1.000 0.639 CB 1.667 37 residues pruned to eliminate duplicates Z: 26 53.930 2.244 1.017 0.924 1.000 0.800 CB 1.673 26 residues pruned to eliminate duplicates Z: 36 54.856 2.291 0.853 0.813 1.000 0.600 CB 1.663 37 residues pruned to eliminate duplicates Z: 26 49.123 2.267 0.972 0.949 0.960 0.600 CB 1.579 26 residues pruned to eliminate duplicates Z: 35 54.184 2.253 1.018 0.776 0.971 0.647 CB 1.651 35 residues pruned to eliminate duplicates Z: 36 51.358 2.277 0.820 0.797 0.943 0.629 CB 1.713 36 residues pruned to eliminate duplicates Z: 36 47.401 2.263 0.764 0.775 0.971 0.714 CB 1.620 36 residues pruned to eliminate duplicates Z: 34 49.898 2.285 0.795 0.828 0.970 0.545 CB 1.645 34 residues pruned to eliminate duplicates Z: 35 53.874 2.288 0.881 0.812 0.971 0.529 CB 1.686 35 residues pruned to eliminate duplicates Z: 36 48.417 2.288 0.831 0.784 0.914 0.571 CB 1.663 36 residues pruned to eliminate duplicates Z: 35 49.476 2.290 0.824 0.810 0.941 0.441 CB 1.647 35 residues pruned to eliminate duplicates Z: 38 47.047 2.225 0.735 0.745 0.973 0.568 CB 1.654 38 residues pruned to eliminate duplicates Z: 36 46.692 2.245 0.817 0.766 0.971 0.600 CB 1.572 36 residues pruned to eliminate duplicates Z: 49 52.951 2.173 0.914 0.816 0.938 0.625 CB 1.490 49 residues pruned to eliminate duplicates Z: 36 48.538 2.251 0.822 0.788 0.971 0.457 CB 1.599 36 residues pruned to eliminate duplicates Z: 36 50.142 2.268 0.885 0.782 0.943 0.571 CB 1.641 36 residues pruned to eliminate duplicates Z: 36 53.521 2.289 0.901 0.804 0.943 0.629 CB 1.691 36 residues pruned to eliminate duplicates Z: 36 53.125 2.284 0.927 0.790 0.943 0.400 CB 1.677 36 residues pruned to eliminate duplicates Z: 35 55.044 2.301 0.863 0.816 0.971 0.529 CB 1.724 35 residues pruned to eliminate duplicates Z: 39 43.341 2.129 0.750 0.738 0.974 0.579 CB 1.565 39 residues pruned to eliminate duplicates Z: 35 51.707 2.285 0.854 0.820 0.971 0.441 CB 1.634 35 residues pruned to eliminate duplicates Z: 35 43.828 2.285 0.760 0.804 0.882 0.529 CB 1.624 35 residues pruned to eliminate duplicates Z: 34 50.002 2.287 0.949 0.795 0.939 0.485 CB 1.604 34 residues pruned to eliminate duplicates Z: 36 48.925 2.249 0.977 0.790 0.886 0.400 CB 1.627 36 residues pruned to eliminate duplicates Z: 36 49.554 2.252 0.876 0.790 0.943 0.429 CB 1.630 36 residues pruned to eliminate duplicates Z: 28 19.948 1.905 0.428 0.784 0.889 0.593 CB 1.237 28 residues pruned to eliminate duplicates Z: 27 20.103 1.961 0.326 0.787 0.923 0.692 CB 1.276 27 residues pruned to eliminate duplicates Z: 26 21.726 1.995 0.421 0.824 0.920 0.800 CB 1.258 26 residues pruned to eliminate duplicates Z: 27 24.748 1.974 0.559 0.778 0.923 0.538 CB 1.337 26 residues pruned to eliminate duplicates Z: 11 15.135 1.923 0.754 0.851 0.800 0.500 CA 1.314 11 residues pruned to eliminate duplicates Z: 26 24.935 2.013 0.607 0.813 0.920 0.680 CB 1.276 26 residues pruned to eliminate duplicates Z: 26 27.305 2.028 0.660 0.818 0.920 0.600 CB 1.338 27 residues pruned to eliminate duplicates Z: 26 21.103 1.998 0.360 0.829 0.880 0.720 CB 1.328 26 residues pruned to eliminate duplicates Z: 26 22.602 1.997 0.467 0.807 0.920 0.600 CB 1.284 26 residues pruned to eliminate duplicates Z: 26 23.595 2.007 0.628 0.822 0.880 0.680 CB 1.242 26 residues pruned to eliminate duplicates Z: 27 24.136 1.950 0.455 0.856 0.962 0.731 CB 1.280 27 residues pruned to eliminate duplicates Z: 28 22.413 1.893 0.582 0.767 0.889 0.667 CB 1.279 28 residues pruned to eliminate duplicates Z: 27 24.074 1.962 0.625 0.824 0.885 0.731 CB 1.265 27 residues pruned to eliminate duplicates Z: 26 24.570 2.011 0.662 0.826 0.840 0.680 CB 1.319 26 residues pruned to eliminate duplicates Z: 26 25.649 1.990 0.645 0.854 0.920 0.640 CB 1.258 26 residues pruned to eliminate duplicates Z: 26 24.291 2.015 0.627 0.820 0.840 0.560 CB 1.337 26 residues pruned to eliminate duplicates Z: 25 26.340 2.003 0.668 0.815 0.958 0.625 CB 1.277 25 residues pruned to eliminate duplicates Z: 26 28.670 2.014 0.787 0.826 0.880 0.680 CB 1.366 26 residues pruned to eliminate duplicates Z: 15 22.253 1.966 0.665 0.934 1.000 0.714 CB 1.267 15 residues pruned to eliminate duplicates Z: 27 24.783 1.969 0.650 0.815 0.923 0.654 CB 1.233 27 residues pruned to eliminate duplicates Z: 26 26.081 1.978 0.701 0.826 0.920 0.560 CB 1.270 26 residues pruned to eliminate duplicates Z: 17 18.461 1.946 0.549 0.906 0.938 0.750 CB 1.162 17 residues pruned to eliminate duplicates Z: 27 26.025 1.982 0.685 0.825 0.885 0.692 CB 1.303 27 residues pruned to eliminate duplicates 208 residues left after pruning, divided into chains as follows: A: 13 B: 9 C: 159 D: 27 CC for partial structure against native data = 34.49 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.445, Connect. = 0.739 for dens.mod. cycle 1 = 0.300, Contrast = 0.500, Connect. = 0.759 for dens.mod. cycle 2 = 0.300, Contrast = 0.595, Connect. = 0.792 for dens.mod. cycle 3 = 0.300, Contrast = 0.592, Connect. = 0.793 for dens.mod. cycle 4 = 0.300, Contrast = 0.598, Connect. = 0.795 for dens.mod. cycle 5 = 0.300, Contrast = 0.601, Connect. = 0.796 for dens.mod. cycle 6 = 0.300, Contrast = 0.605, Connect. = 0.798 for dens.mod. cycle 7 = 0.300, Contrast = 0.609, Connect. = 0.800 for dens.mod. cycle 8 = 0.300, Contrast = 0.612, Connect. = 0.801 for dens.mod. cycle 9 = 0.300, Contrast = 0.614, Connect. = 0.802 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1207 peaks > 0.5 sigma used to seed fragment search Space for about 269 unique residues taking solvent into account 248 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 47.209 2.162 0.913 0.947 1.000 0.583 CB 1.610 B: 24 29.394 2.153 0.691 0.908 0.783 0.522 CB 1.528 24 residues pruned to eliminate duplicates C: 25 45.360 2.237 0.995 0.913 0.958 0.417 CB 1.532 D: 15 22.055 2.033 0.342 0.844 1.000 0.643 CA 1.608 E: 26 47.594 2.216 0.874 0.946 0.960 0.680 CB 1.652 25 residues pruned to eliminate duplicates F: 35 40.706 2.206 0.888 0.746 0.853 0.412 CB 1.576 30 residues pruned to eliminate duplicates G: 22 44.468 2.241 0.761 0.927 1.000 0.667 CB 1.724 23 residues pruned to eliminate duplicates H: 21 35.249 2.208 0.690 0.942 0.900 0.850 CB 1.627 21 residues pruned to eliminate duplicates I: 16 35.074 2.192 1.102 0.842 0.800 0.600 CB 1.831 16 residues pruned to eliminate duplicates J: 33 49.564 2.264 0.987 0.817 0.906 0.500 CB 1.632 33 residues pruned to eliminate duplicates K: 25 40.401 2.131 0.830 0.916 0.958 0.917 CB 1.558 25 residues pruned to eliminate duplicates L: 23 47.627 2.248 0.888 0.952 1.000 0.545 CB 1.648 24 residues pruned to eliminate duplicates M: 25 49.938 2.278 0.883 0.955 0.958 0.542 CB 1.705 25 residues pruned to eliminate duplicates N: 17 33.424 2.211 0.601 0.909 1.000 0.812 CB 1.676 17 residues pruned to eliminate duplicates O: 11 16.246 2.183 0.455 0.697 0.800 0.400 CB 1.688 P: 24 39.262 2.154 0.658 0.912 1.000 0.696 CB 1.624 24 residues pruned to eliminate duplicates Q: 15 13.742 1.764 0.389 0.923 1.000 0.929 CB 1.053 R: 15 23.004 1.899 0.654 0.897 1.000 0.714 CB 1.402 S: 14 23.746 2.000 0.566 0.876 1.000 0.615 CA 1.527 14 residues pruned to eliminate duplicates T: 38 23.605 2.001 0.338 0.640 0.919 0.676 CB 1.384 U: 15 25.694 2.091 0.687 0.905 0.929 0.571 CB 1.493 V: 18 33.277 2.099 0.731 0.898 0.941 0.765 CB 1.687 18 residues pruned to eliminate duplicates W: 25 42.484 2.222 1.031 0.873 0.958 0.417 CB 1.460 25 residues pruned to eliminate duplicates X: 22 34.904 2.152 0.726 0.917 0.905 0.524 CB 1.600 22 residues pruned to eliminate duplicates Y: 24 44.707 2.217 0.941 0.935 0.913 0.739 CB 1.654 24 residues pruned to eliminate duplicates Z: 13 17.394 1.820 0.544 0.897 1.000 0.833 CB 1.279 14 residues pruned to eliminate duplicates Z: 13 21.875 2.215 0.808 0.801 0.833 0.500 CB 1.454 13 residues pruned to eliminate duplicates Z: 12 16.959 1.985 0.659 0.756 0.818 0.364 CB 1.511 11 residues pruned to eliminate duplicates Z: 14 22.315 2.104 0.308 0.892 1.000 0.692 CA 1.616 13 residues pruned to eliminate duplicates Z: 24 34.290 2.135 0.680 0.893 0.913 0.739 CB 1.567 24 residues pruned to eliminate duplicates Z: 26 33.363 2.250 0.565 0.685 0.920 0.320 CB 1.738 32 residues pruned to eliminate duplicates Z: 38 26.851 1.997 0.491 0.648 0.946 0.514 CB 1.365 38 residues pruned to eliminate duplicates Z: 15 12.004 1.965 -0.037 0.928 1.000 1.000 CB 1.187 15 residues pruned to eliminate duplicates Z: 24 57.420 2.265 1.168 0.949 1.000 0.652 CB 1.683 24 residues pruned to eliminate duplicates Z: 13 26.962 2.063 0.881 0.866 0.917 0.500 CA 1.603 13 residues pruned to eliminate duplicates Z: 14 13.757 1.716 0.267 0.887 1.000 1.000 CB 1.266 14 residues pruned to eliminate duplicates Z: 23 46.041 2.236 0.833 0.947 1.000 0.909 CB 1.655 23 residues pruned to eliminate duplicates Z: 23 40.821 2.163 1.087 0.931 0.909 0.455 CB 1.482 22 residues pruned to eliminate duplicates Z: 24 45.179 2.197 0.878 0.943 1.000 0.826 CB 1.583 25 residues pruned to eliminate duplicates Z: 23 54.027 2.291 1.047 0.931 1.000 0.727 CB 1.716 23 residues pruned to eliminate duplicates Z: 25 42.920 2.237 1.011 0.915 0.917 0.417 CB 1.502 25 residues pruned to eliminate duplicates Z: 15 25.609 2.152 0.544 0.889 0.929 0.643 CA 1.597 15 residues pruned to eliminate duplicates Z: 24 44.223 2.200 0.870 0.947 0.957 0.783 CB 1.620 24 residues pruned to eliminate duplicates Z: 36 47.540 2.209 0.907 0.796 0.914 0.314 CB 1.610 33 residues pruned to eliminate duplicates Z: 19 38.966 2.249 0.623 0.950 1.000 0.944 CB 1.735 19 residues pruned to eliminate duplicates Z: 20 39.890 2.335 0.698 0.929 0.947 0.789 CB 1.706 20 residues pruned to eliminate duplicates Z: 25 38.882 2.221 0.588 0.914 0.917 0.875 CB 1.737 25 residues pruned to eliminate duplicates Z: 14 28.055 2.180 0.836 0.904 0.923 0.615 CB 1.500 14 residues pruned to eliminate duplicates Z: 15 31.265 2.202 0.724 0.918 0.929 0.571 CA 1.671 15 residues pruned to eliminate duplicates Z: 10 17.328 2.301 0.436 0.784 0.778 0.444 CB 1.752 10 residues pruned to eliminate duplicates Z: 26 51.310 2.195 0.961 0.947 1.000 0.800 CB 1.647 26 residues pruned to eliminate duplicates Z: 15 27.353 1.989 0.859 0.941 1.000 0.714 CB 1.372 15 residues pruned to eliminate duplicates Z: 15 24.941 2.120 0.617 0.899 1.000 0.714 CB 1.390 15 residues pruned to eliminate duplicates Z: 27 38.273 2.133 0.624 0.913 0.962 0.923 CB 1.595 27 residues pruned to eliminate duplicates Z: 16 24.187 2.064 0.594 0.835 0.933 0.733 CA 1.524 16 residues pruned to eliminate duplicates Z: 15 30.280 2.088 0.856 0.923 1.000 0.571 CB 1.467 15 residues pruned to eliminate duplicates Z: 27 40.703 2.122 0.668 0.935 0.962 0.923 CB 1.634 27 residues pruned to eliminate duplicates Z: 26 47.447 2.228 0.964 0.893 0.920 0.840 CB 1.692 26 residues pruned to eliminate duplicates Z: 17 24.103 2.003 0.511 0.884 0.938 0.875 CA 1.535 17 residues pruned to eliminate duplicates Z: 25 55.804 2.293 0.969 0.938 1.000 0.750 CB 1.755 25 residues pruned to eliminate duplicates Z: 14 24.207 2.173 0.357 0.896 1.000 0.923 CA 1.631 14 residues pruned to eliminate duplicates Z: 10 9.756 1.995 0.048 0.883 0.889 0.889 CB 1.266 9 residues pruned to eliminate duplicates Z: 15 28.864 2.013 0.666 0.906 1.000 0.786 CB 1.636 15 residues pruned to eliminate duplicates Z: 14 17.614 1.907 0.676 0.909 0.923 0.692 CB 1.175 14 residues pruned to eliminate duplicates Z: 15 27.984 1.984 0.837 0.929 1.000 0.643 CB 1.436 15 residues pruned to eliminate duplicates Z: 16 26.381 2.069 0.530 0.910 1.000 0.800 CA 1.525 16 residues pruned to eliminate duplicates Z: 15 15.440 1.934 0.195 0.926 0.929 0.857 CB 1.349 15 residues pruned to eliminate duplicates Z: 16 26.370 2.011 0.733 0.891 0.933 0.333 CB 1.505 16 residues pruned to eliminate duplicates Z: 15 32.086 2.192 0.622 0.930 1.000 0.571 CA 1.687 15 residues pruned to eliminate duplicates Z: 26 21.119 1.922 0.419 0.798 0.920 0.680 CB 1.296 Z: 16 25.007 1.991 0.659 0.892 1.000 0.667 CB 1.404 16 residues pruned to eliminate duplicates Z: 14 17.088 1.921 0.326 0.888 1.000 0.846 CB 1.341 14 residues pruned to eliminate duplicates Z: 22 39.122 2.247 0.713 0.927 0.905 0.762 CB 1.718 22 residues pruned to eliminate duplicates Z: 12 25.285 2.052 0.823 0.863 0.909 0.818 CB 1.645 12 residues pruned to eliminate duplicates Z: 14 16.273 2.092 0.195 0.908 1.000 0.923 CB 1.283 14 residues pruned to eliminate duplicates Z: 14 19.314 1.941 0.468 0.891 1.000 0.769 CB 1.352 14 residues pruned to eliminate duplicates Z: 14 14.154 1.861 0.360 0.859 1.000 0.769 CB 1.141 14 residues pruned to eliminate duplicates Z: 15 24.513 2.041 0.582 0.936 1.000 1.000 CB 1.412 15 residues pruned to eliminate duplicates Z: 15 19.341 1.855 0.847 0.906 1.000 0.429 CB 1.073 Z: 14 30.053 2.163 0.751 0.900 0.923 0.385 CB 1.703 14 residues pruned to eliminate duplicates Z: 15 26.782 2.138 0.638 0.926 1.000 0.929 CB 1.433 15 residues pruned to eliminate duplicates Z: 15 26.624 2.035 0.505 0.904 1.000 0.571 CB 1.655 15 residues pruned to eliminate duplicates Z: 26 48.960 2.209 0.821 0.940 1.000 0.880 CB 1.690 29 residues pruned to eliminate duplicates Z: 15 23.447 2.181 0.377 0.896 0.929 0.857 CA 1.609 15 residues pruned to eliminate duplicates Z: 11 10.801 2.174 -0.048 0.798 0.800 0.600 CB 1.588 11 residues pruned to eliminate duplicates Z: 16 29.467 2.035 0.814 0.930 0.933 0.800 CA 1.544 16 residues pruned to eliminate duplicates Z: 14 27.151 2.124 0.918 0.932 0.923 0.615 CB 1.398 14 residues pruned to eliminate duplicates Z: 13 19.590 1.895 0.658 0.926 1.000 0.917 CB 1.262 13 residues pruned to eliminate duplicates Z: 16 31.426 2.113 0.783 0.872 1.000 0.533 CA 1.570 16 residues pruned to eliminate duplicates Z: 23 51.775 2.193 1.116 0.941 1.000 0.636 CB 1.651 23 residues pruned to eliminate duplicates Z: 22 34.622 2.227 0.612 0.889 0.952 0.762 CB 1.591 22 residues pruned to eliminate duplicates Z: 26 44.147 2.219 0.752 0.920 1.000 0.640 CB 1.599 26 residues pruned to eliminate duplicates Z: 24 38.431 2.163 0.763 0.895 0.957 0.565 CB 1.575 24 residues pruned to eliminate duplicates Z: 14 23.469 2.067 0.453 0.884 0.923 0.692 CB 1.697 14 residues pruned to eliminate duplicates Z: 14 16.694 1.905 0.483 0.885 0.923 0.462 CB 1.282 14 residues pruned to eliminate duplicates Z: 11 17.631 1.943 0.978 0.902 1.000 0.700 CB 1.034 11 residues pruned to eliminate duplicates Z: 24 42.198 2.182 0.798 0.917 0.957 0.739 CB 1.654 24 residues pruned to eliminate duplicates Z: 15 18.796 1.921 0.306 0.897 1.000 0.929 CB 1.433 15 residues pruned to eliminate duplicates Z: 15 36.884 2.205 0.889 0.929 1.000 0.643 CA 1.655 15 residues pruned to eliminate duplicates Z: 7 6.270 1.742 0.185 0.861 1.000 0.833 CB 0.911 7 residues pruned to eliminate duplicates Z: 24 39.970 2.188 1.231 0.943 0.826 0.174 CB 1.432 24 residues pruned to eliminate duplicates Z: 13 19.260 2.030 0.338 0.910 1.000 0.417 CB 1.452 13 residues pruned to eliminate duplicates Z: 27 43.352 2.254 0.513 0.893 1.000 0.885 CB 1.790 27 residues pruned to eliminate duplicates Z: 31 28.012 2.060 0.427 0.668 0.967 0.733 CA 1.541 31 residues pruned to eliminate duplicates Z: 15 21.962 2.055 0.420 0.899 0.929 0.857 CA 1.549 15 residues pruned to eliminate duplicates Z: 33 50.977 2.248 1.007 0.833 0.938 0.406 CB 1.598 33 residues pruned to eliminate duplicates Z: 12 15.159 1.941 0.306 0.922 1.000 0.818 CB 1.267 12 residues pruned to eliminate duplicates Z: 24 33.878 2.060 0.725 0.862 0.957 0.609 CB 1.525 24 residues pruned to eliminate duplicates Z: 35 45.392 2.229 0.828 0.786 0.971 0.353 CB 1.531 35 residues pruned to eliminate duplicates Z: 15 23.328 2.018 0.504 0.861 0.929 0.643 CA 1.625 15 residues pruned to eliminate duplicates Z: 14 19.873 1.971 0.480 0.876 0.923 0.615 CA 1.487 14 residues pruned to eliminate duplicates Z: 25 41.298 2.144 0.739 0.921 0.958 0.667 CB 1.660 25 residues pruned to eliminate duplicates Z: 16 22.075 1.974 0.277 0.896 1.000 0.867 CA 1.620 16 residues pruned to eliminate duplicates Z: 25 16.261 1.818 0.491 0.803 0.917 0.625 CB 1.026 25 residues pruned to eliminate duplicates Z: 9 16.062 1.949 0.511 0.842 1.000 0.375 CB 1.438 9 residues pruned to eliminate duplicates Z: 10 12.746 2.020 0.119 0.822 0.889 0.667 CB 1.599 10 residues pruned to eliminate duplicates Z: 10 12.851 1.697 0.603 0.899 1.000 1.000 CB 1.125 Z: 10 16.598 2.172 0.494 0.770 0.778 0.556 CA 1.727 10 residues pruned to eliminate duplicates Z: 14 24.588 1.940 0.679 0.910 0.923 0.538 CA 1.608 14 residues pruned to eliminate duplicates Z: 13 12.264 1.846 0.412 0.894 1.000 0.917 CB 0.975 13 residues pruned to eliminate duplicates Z: 15 32.656 2.060 1.225 0.922 0.929 0.429 CB 1.443 15 residues pruned to eliminate duplicates Z: 11 19.961 2.002 0.739 0.815 0.900 0.600 CB 1.532 11 residues pruned to eliminate duplicates Z: 25 51.028 2.247 1.013 0.944 0.958 0.458 CB 1.664 25 residues pruned to eliminate duplicates Z: 25 42.583 2.169 0.947 0.919 0.875 0.833 CB 1.657 25 residues pruned to eliminate duplicates Z: 16 22.744 1.934 0.345 0.889 1.000 0.867 CB 1.626 16 residues pruned to eliminate duplicates Z: 15 32.063 2.131 0.865 0.937 1.000 0.857 CB 1.501 15 residues pruned to eliminate duplicates Z: 15 21.270 1.874 0.855 0.947 1.000 0.786 CB 1.131 15 residues pruned to eliminate duplicates Z: 24 38.591 2.142 0.579 0.926 1.000 0.652 CB 1.669 24 residues pruned to eliminate duplicates Z: 10 11.234 1.653 0.472 0.860 1.000 0.778 CA 1.132 10 residues pruned to eliminate duplicates Z: 24 29.184 2.060 0.259 0.944 1.000 0.957 CB 1.625 24 residues pruned to eliminate duplicates Z: 14 11.572 1.791 0.226 0.886 1.000 0.923 CB 1.055 14 residues pruned to eliminate duplicates Z: 25 36.256 2.134 0.877 0.895 0.917 0.833 CB 1.444 24 residues pruned to eliminate duplicates Z: 11 14.511 1.755 0.342 0.854 1.000 0.800 CB 1.439 11 residues pruned to eliminate duplicates Z: 24 38.324 2.159 0.871 0.915 0.870 0.826 CB 1.608 24 residues pruned to eliminate duplicates Z: 13 17.957 1.806 0.663 0.919 1.000 0.917 CB 1.216 14 residues pruned to eliminate duplicates Z: 25 47.506 2.242 1.090 0.898 1.000 0.500 CB 1.480 25 residues pruned to eliminate duplicates Z: 24 50.081 2.196 1.171 0.936 1.000 0.478 CB 1.525 24 residues pruned to eliminate duplicates Z: 10 12.269 1.746 0.468 0.897 1.000 0.778 CB 1.142 10 residues pruned to eliminate duplicates Z: 14 9.435 1.777 0.071 0.935 1.000 0.923 CB 0.957 14 residues pruned to eliminate duplicates Z: 13 22.323 2.080 0.418 0.857 1.000 0.750 CA 1.610 13 residues pruned to eliminate duplicates Z: 11 13.118 1.870 0.527 0.782 0.900 0.700 CB 1.259 11 residues pruned to eliminate duplicates Z: 33 54.278 2.312 0.972 0.841 0.906 0.688 CB 1.732 33 residues pruned to eliminate duplicates Z: 10 11.926 1.601 0.679 0.923 1.000 0.889 CB 1.039 9 residues pruned to eliminate duplicates Z: 25 50.055 2.275 0.833 0.913 1.000 0.792 CB 1.734 25 residues pruned to eliminate duplicates Z: 15 11.819 1.767 0.218 0.912 1.000 0.714 CB 1.040 15 residues pruned to eliminate duplicates Z: 14 25.509 2.106 0.560 0.926 1.000 0.846 CA 1.510 14 residues pruned to eliminate duplicates Z: 11 17.947 1.864 0.691 0.812 1.000 0.400 CB 1.372 10 residues pruned to eliminate duplicates Z: 25 51.757 2.252 0.939 0.931 0.958 0.667 CB 1.764 25 residues pruned to eliminate duplicates Z: 25 43.368 2.258 0.523 0.940 1.000 0.958 CB 1.787 25 residues pruned to eliminate duplicates Z: 15 17.909 1.868 0.257 0.905 1.000 0.786 CB 1.451 15 residues pruned to eliminate duplicates Z: 10 7.421 1.614 0.538 0.872 1.000 0.667 CB 0.727 9 residues pruned to eliminate duplicates Z: 25 49.447 2.227 0.838 0.921 1.000 0.708 CB 1.736 25 residues pruned to eliminate duplicates Z: 59 39.194 2.077 0.491 0.648 0.948 0.569 CB 1.527 60 residues pruned to eliminate duplicates Z: 20 16.477 1.895 0.354 0.795 0.947 0.789 CB 1.201 20 residues pruned to eliminate duplicates Z: 26 39.339 2.179 0.547 0.953 1.000 0.920 CB 1.605 26 residues pruned to eliminate duplicates Z: 23 41.084 2.199 1.015 0.922 0.909 0.591 CB 1.530 23 residues pruned to eliminate duplicates Z: 9 14.083 1.948 0.765 0.728 0.750 0.500 CA 1.573 9 residues pruned to eliminate duplicates Z: 6 5.309 1.893 0.057 0.858 0.800 0.800 CB 1.092 6 residues pruned to eliminate duplicates Z: 26 44.430 2.192 0.840 0.910 0.960 0.680 CB 1.627 26 residues pruned to eliminate duplicates Z: 12 10.507 1.852 0.207 0.860 0.909 0.818 CB 1.146 12 residues pruned to eliminate duplicates Z: 12 13.300 1.884 0.598 0.913 1.000 0.636 CB 0.943 12 residues pruned to eliminate duplicates Z: 11 14.859 2.084 0.393 0.810 0.800 0.500 CB 1.545 11 residues pruned to eliminate duplicates Z: 14 19.071 1.959 0.597 0.902 1.000 0.846 CB 1.206 14 residues pruned to eliminate duplicates Z: 25 40.822 2.258 0.440 0.934 1.000 0.875 CB 1.787 25 residues pruned to eliminate duplicates Z: 8 7.991 1.915 0.203 0.625 0.714 0.571 CB 1.630 6 residues pruned to eliminate duplicates Z: 49 46.729 2.172 0.826 0.790 0.896 0.646 CB 1.471 48 residues pruned to eliminate duplicates Z: 6 6.583 1.509 0.236 0.840 1.000 0.800 CA 1.178 6 residues pruned to eliminate duplicates Z: 15 24.238 2.129 0.589 0.912 1.000 0.786 CB 1.356 15 residues pruned to eliminate duplicates Z: 23 48.649 2.292 0.948 0.924 1.000 0.818 CB 1.632 23 residues pruned to eliminate duplicates Z: 14 19.000 1.885 0.772 0.882 0.923 0.692 CB 1.237 14 residues pruned to eliminate duplicates Z: 10 11.656 1.922 0.337 0.917 1.000 0.889 CB 1.067 10 residues pruned to eliminate duplicates Z: 23 42.440 2.180 0.780 0.937 1.000 0.545 CB 1.622 23 residues pruned to eliminate duplicates Z: 57 34.254 2.125 0.466 0.624 0.839 0.500 CB 1.557 57 residues pruned to eliminate duplicates Z: 24 48.053 2.275 0.791 0.951 0.957 0.870 CB 1.772 24 residues pruned to eliminate duplicates Z: 14 19.817 1.929 0.669 0.923 1.000 0.846 CB 1.200 14 residues pruned to eliminate duplicates Z: 24 50.673 2.220 1.106 0.956 0.957 0.348 CB 1.623 25 residues pruned to eliminate duplicates Z: 16 13.892 1.870 0.215 0.925 0.933 0.800 CB 1.187 16 residues pruned to eliminate duplicates Z: 10 13.583 1.722 0.538 0.901 1.000 0.778 CB 1.221 11 residues pruned to eliminate duplicates Z: 19 13.283 1.913 0.634 0.751 0.667 0.500 CB 1.201 19 residues pruned to eliminate duplicates Z: 11 17.924 2.182 0.488 0.764 0.900 0.500 CA 1.534 11 residues pruned to eliminate duplicates Z: 14 18.529 1.914 0.837 0.923 1.000 0.769 CB 1.027 14 residues pruned to eliminate duplicates Z: 9 4.172 1.733 0.458 0.338 0.625 0.125 N 1.115 9 residues pruned to eliminate duplicates Z: 15 18.790 1.910 0.662 0.886 1.000 0.857 CB 1.141 15 residues pruned to eliminate duplicates Z: 10 12.761 1.612 0.666 0.858 1.000 0.778 CB 1.166 10 residues pruned to eliminate duplicates Z: 21 24.091 2.112 0.409 0.608 0.950 0.650 CA 1.719 21 residues pruned to eliminate duplicates Z: 16 13.639 1.869 0.465 0.519 1.000 0.667 CB 1.262 16 residues pruned to eliminate duplicates Z: 7 3.003 1.481 0.469 0.230 0.667 0.333 O 1.158 Z: 14 15.507 1.836 0.401 0.925 1.000 0.846 CB 1.174 14 residues pruned to eliminate duplicates Z: 6 6.343 1.465 0.238 0.824 1.000 1.000 O 1.181 6 residues pruned to eliminate duplicates Z: 15 21.040 1.875 0.520 0.925 1.000 0.500 CB 1.384 15 residues pruned to eliminate duplicates Z: 26 28.543 2.187 0.600 0.667 0.800 0.440 CB 1.748 26 residues pruned to eliminate duplicates Z: 13 14.035 1.771 0.516 0.756 0.917 0.583 CA 1.311 13 residues pruned to eliminate duplicates Z: 7 9.721 1.822 0.615 0.711 0.833 0.667 O 1.336 7 residues pruned to eliminate duplicates Z: 14 13.405 1.871 0.474 0.891 1.000 0.692 CB 0.969 14 residues pruned to eliminate duplicates Z: 15 34.753 2.118 1.100 0.943 1.000 0.500 CB 1.447 15 residues pruned to eliminate duplicates Z: 12 12.083 1.734 0.884 0.893 0.909 0.818 CB 0.881 12 residues pruned to eliminate duplicates Z: 28 31.998 2.180 0.952 0.821 0.741 0.111 CB 1.479 28 residues pruned to eliminate duplicates Z: 11 21.839 1.903 0.713 0.845 1.000 0.500 CB 1.574 11 residues pruned to eliminate duplicates Z: 14 24.721 2.025 1.140 0.926 0.923 0.538 CB 1.202 14 residues pruned to eliminate duplicates Z: 6 2.164 1.319 -0.089 0.358 1.000 1.000 CB 0.939 Using tripeptides from previous cycle as seeds Z: 14 13.450 1.888 0.452 0.927 1.000 0.615 CB 0.954 14 residues pruned to eliminate duplicates Z: 13 15.458 2.013 0.356 0.925 1.000 0.833 CB 1.147 15 residues pruned to eliminate duplicates Z: 14 13.217 1.897 0.316 0.938 1.000 0.769 CB 1.021 14 residues pruned to eliminate duplicates Z: 15 14.865 1.845 0.554 0.857 0.929 0.786 CB 1.100 15 residues pruned to eliminate duplicates Z: 14 19.108 1.916 0.832 0.935 1.000 0.769 CB 1.052 14 residues pruned to eliminate duplicates Z: 15 18.560 1.856 0.914 0.866 1.000 0.714 CB 1.022 14 residues pruned to eliminate duplicates Z: 15 19.369 1.840 0.913 0.908 1.000 0.714 CB 1.045 15 residues pruned to eliminate duplicates Z: 15 19.681 1.853 0.942 0.933 1.000 0.643 CB 1.020 15 residues pruned to eliminate duplicates Z: 14 18.871 1.951 0.890 0.945 1.000 0.846 CB 0.982 15 residues pruned to eliminate duplicates Z: 14 22.484 1.944 0.969 0.930 1.000 0.615 CB 1.139 14 residues pruned to eliminate duplicates Z: 14 20.424 1.936 0.941 0.929 1.000 0.538 CB 1.055 14 residues pruned to eliminate duplicates Z: 9 10.387 1.700 0.383 0.791 1.000 0.875 CB 1.211 9 residues pruned to eliminate duplicates Z: 9 13.529 1.766 0.767 0.789 1.000 0.875 CB 1.189 9 residues pruned to eliminate duplicates Z: 7 5.941 1.495 0.651 0.838 0.833 0.667 CB 0.882 7 residues pruned to eliminate duplicates Z: 11 13.250 1.651 0.730 0.827 1.000 0.600 CB 1.106 11 residues pruned to eliminate duplicates Z: 11 15.419 1.674 0.877 0.904 1.000 0.900 CB 1.106 10 residues pruned to eliminate duplicates Z: 7 8.308 1.684 0.603 0.837 0.833 0.667 CB 1.127 7 residues pruned to eliminate duplicates Z: 10 15.674 1.742 0.969 0.922 1.000 0.778 CB 1.071 10 residues pruned to eliminate duplicates Z: 58 40.059 2.125 0.491 0.660 0.947 0.614 CB 1.525 58 residues pruned to eliminate duplicates Z: 9 12.111 1.836 0.607 0.599 1.000 0.750 CB 1.321 9 residues pruned to eliminate duplicates Z: 58 41.696 2.111 0.576 0.635 0.930 0.579 CB 1.574 58 residues pruned to eliminate duplicates Z: 6 11.041 1.908 0.617 0.854 1.000 0.600 CB 1.182 6 residues pruned to eliminate duplicates Z: 57 38.274 2.148 0.460 0.642 0.911 0.607 CB 1.568 57 residues pruned to eliminate duplicates Z: 31 32.618 2.093 0.660 0.663 0.967 0.667 CB 1.524 31 residues pruned to eliminate duplicates Z: 7 11.997 1.904 0.671 0.839 1.000 0.833 CB 1.149 7 residues pruned to eliminate duplicates Z: 55 42.501 2.128 0.623 0.697 0.907 0.574 CB 1.542 55 residues pruned to eliminate duplicates Z: 31 28.279 2.072 0.549 0.687 0.933 0.600 CB 1.453 31 residues pruned to eliminate duplicates Z: 29 26.082 2.046 0.546 0.615 0.929 0.643 CB 1.504 29 residues pruned to eliminate duplicates Z: 56 40.328 2.100 0.551 0.709 0.909 0.564 CB 1.520 56 residues pruned to eliminate duplicates Z: 58 39.998 2.110 0.502 0.637 0.930 0.596 CB 1.582 58 residues pruned to eliminate duplicates Z: 39 30.668 2.117 0.512 0.660 0.947 0.684 CB 1.414 39 residues pruned to eliminate duplicates Z: 58 38.391 2.112 0.446 0.668 0.895 0.561 CB 1.593 58 residues pruned to eliminate duplicates Z: 57 43.524 2.163 0.540 0.651 0.964 0.625 CB 1.574 57 residues pruned to eliminate duplicates Z: 22 24.846 2.006 0.543 0.705 0.952 0.571 CA 1.527 22 residues pruned to eliminate duplicates Z: 58 35.545 2.120 0.478 0.633 0.860 0.491 CB 1.543 58 residues pruned to eliminate duplicates Z: 56 42.244 2.105 0.640 0.641 0.945 0.582 CB 1.531 56 residues pruned to eliminate duplicates Z: 56 39.813 2.163 0.505 0.662 0.909 0.564 CB 1.560 56 residues pruned to eliminate duplicates Z: 57 40.790 2.147 0.564 0.649 0.929 0.518 CB 1.522 57 residues pruned to eliminate duplicates Z: 30 33.426 2.088 0.685 0.696 1.000 0.690 CB 1.476 30 residues pruned to eliminate duplicates Z: 58 41.645 2.101 0.591 0.641 0.965 0.561 CB 1.499 58 residues pruned to eliminate duplicates Z: 59 41.629 2.101 0.593 0.655 0.931 0.552 CB 1.520 59 residues pruned to eliminate duplicates Z: 57 42.680 2.166 0.596 0.654 0.929 0.661 CB 1.539 57 residues pruned to eliminate duplicates Z: 58 40.829 2.146 0.614 0.642 0.895 0.544 CB 1.528 58 residues pruned to eliminate duplicates Z: 39 24.390 1.985 0.562 0.592 0.921 0.526 CB 1.269 39 residues pruned to eliminate duplicates Z: 58 40.709 2.111 0.546 0.660 0.930 0.526 CB 1.532 58 residues pruned to eliminate duplicates Z: 12 11.959 2.129 0.350 0.482 1.000 0.545 CB 1.276 12 residues pruned to eliminate duplicates Z: 12 8.620 2.029 0.347 0.473 0.818 0.636 CB 1.195 12 residues pruned to eliminate duplicates Z: 42 34.041 2.097 0.625 0.620 0.951 0.659 CB 1.465 42 residues pruned to eliminate duplicates Z: 11 16.804 2.244 0.280 0.766 0.800 0.600 CA 1.827 11 residues pruned to eliminate duplicates Z: 28 31.208 2.186 0.481 0.645 1.000 0.481 CB 1.619 28 residues pruned to eliminate duplicates Z: 57 41.606 2.124 0.542 0.661 0.946 0.679 CB 1.545 57 residues pruned to eliminate duplicates Z: 26 37.381 2.280 0.564 0.700 0.960 0.480 CB 1.819 26 residues pruned to eliminate duplicates Z: 29 30.196 2.171 0.499 0.684 0.893 0.286 CB 1.658 29 residues pruned to eliminate duplicates Z: 57 45.168 2.133 0.629 0.681 0.946 0.696 CB 1.553 57 residues pruned to eliminate duplicates Z: 27 29.013 2.238 0.418 0.667 0.923 0.500 CB 1.663 27 residues pruned to eliminate duplicates Z: 28 34.610 2.203 0.581 0.699 0.963 0.444 CB 1.656 28 residues pruned to eliminate duplicates Z: 83 60.172 2.174 0.685 0.735 0.951 0.500 CB 1.545 92 residues pruned to eliminate duplicates Z: 14 23.813 2.124 0.462 0.894 0.846 0.538 CA 1.804 14 residues pruned to eliminate duplicates Z: 52 40.393 2.093 0.656 0.708 0.882 0.471 CB 1.531 52 residues pruned to eliminate duplicates Z: 58 40.676 2.111 0.542 0.658 0.930 0.544 CB 1.537 58 residues pruned to eliminate duplicates Z: 11 17.581 1.955 0.669 0.719 0.900 0.400 CA 1.553 11 residues pruned to eliminate duplicates Z: 57 45.577 2.119 0.598 0.696 0.964 0.661 CB 1.560 57 residues pruned to eliminate duplicates Z: 27 32.271 2.211 0.623 0.687 0.885 0.500 CB 1.680 27 residues pruned to eliminate duplicates Z: 27 34.869 2.225 0.690 0.676 0.923 0.462 CB 1.675 27 residues pruned to eliminate duplicates Z: 27 26.007 2.201 0.479 0.662 0.808 0.385 CB 1.670 27 residues pruned to eliminate duplicates Z: 27 30.572 2.222 0.445 0.664 0.923 0.385 CB 1.738 27 residues pruned to eliminate duplicates Z: 41 24.304 2.014 0.287 0.709 0.925 0.575 CB 1.326 41 residues pruned to eliminate duplicates Z: 16 18.610 2.036 0.306 0.861 1.000 0.800 CB 1.328 16 residues pruned to eliminate duplicates Z: 58 37.025 2.125 0.444 0.671 0.930 0.404 CB 1.469 58 residues pruned to eliminate duplicates Z: 58 48.792 2.075 0.691 0.782 0.965 0.667 CB 1.488 58 residues pruned to eliminate duplicates Z: 88 50.140 2.104 0.526 0.692 0.966 0.621 CB 1.454 88 residues pruned to eliminate duplicates Z: 29 33.084 2.096 0.620 0.758 1.000 0.607 CB 1.464 29 residues pruned to eliminate duplicates Z: 27 21.248 2.010 0.370 0.724 0.808 0.462 CB 1.531 27 residues pruned to eliminate duplicates Z: 88 49.854 2.103 0.534 0.682 0.954 0.483 CB 1.469 88 residues pruned to eliminate duplicates Z: 16 27.974 2.054 0.888 0.830 0.933 0.667 CB 1.501 16 residues pruned to eliminate duplicates Z: 111 61.469 2.137 0.582 0.724 0.945 0.536 CB 1.498 111 residues pruned to eliminate duplicates Z: 82 54.143 2.163 0.510 0.743 0.963 0.630 CB 1.539 82 residues pruned to eliminate duplicates Z: 30 31.063 2.070 0.676 0.714 0.966 0.414 CB 1.419 30 residues pruned to eliminate duplicates Z: 88 48.674 2.100 0.536 0.677 0.931 0.575 CB 1.476 88 residues pruned to eliminate duplicates Z: 89 46.172 2.062 0.519 0.675 0.932 0.568 CB 1.435 89 residues pruned to eliminate duplicates Z: 30 32.217 2.077 0.750 0.732 0.966 0.483 CB 1.384 30 residues pruned to eliminate duplicates Z: 59 40.482 2.136 0.558 0.673 0.948 0.448 CB 1.437 59 residues pruned to eliminate duplicates Z: 113 63.957 2.127 0.630 0.713 0.946 0.536 CB 1.519 113 residues pruned to eliminate duplicates Z: 29 24.621 1.961 0.481 0.793 0.929 0.786 CB 1.335 29 residues pruned to eliminate duplicates Z: 26 28.595 2.041 0.713 0.733 0.960 0.280 CB 1.381 26 residues pruned to eliminate duplicates Z: 29 22.939 2.009 0.585 0.659 0.893 0.429 CB 1.316 29 residues pruned to eliminate duplicates Z: 14 14.168 2.037 0.518 0.709 0.846 0.538 CB 1.243 14 residues pruned to eliminate duplicates Z: 17 12.925 2.077 0.247 0.617 0.875 0.312 CB 1.276 17 residues pruned to eliminate duplicates Z: 43 42.619 2.095 0.753 0.766 0.952 0.667 CB 1.485 43 residues pruned to eliminate duplicates Z: 42 33.630 2.102 0.582 0.765 0.854 0.561 CB 1.463 42 residues pruned to eliminate duplicates Z: 15 16.910 2.004 0.708 0.691 0.857 0.357 CB 1.293 15 residues pruned to eliminate duplicates Z: 31 29.660 2.045 0.688 0.732 0.900 0.333 CB 1.415 31 residues pruned to eliminate duplicates Z: 17 15.089 2.052 0.512 0.588 0.812 0.500 CB 1.375 17 residues pruned to eliminate duplicates Z: 30 30.766 2.070 0.726 0.729 0.931 0.552 CB 1.398 30 residues pruned to eliminate duplicates Z: 56 53.639 2.107 0.860 0.804 0.945 0.600 CB 1.496 54 residues pruned to eliminate duplicates Z: 12 19.168 2.082 0.538 0.821 1.000 0.455 CB 1.366 12 residues pruned to eliminate duplicates Z: 59 52.275 2.068 0.844 0.802 0.983 0.500 CB 1.407 60 residues pruned to eliminate duplicates Z: 28 39.307 2.101 0.756 0.849 0.963 0.667 CB 1.579 28 residues pruned to eliminate duplicates Z: 33 39.960 2.045 0.798 0.798 1.000 0.625 CB 1.481 33 residues pruned to eliminate duplicates Z: 40 34.971 2.045 0.841 0.688 0.872 0.487 CB 1.437 40 residues pruned to eliminate duplicates Z: 23 47.742 2.218 0.911 0.931 1.000 0.727 CB 1.678 23 residues pruned to eliminate duplicates Z: 44 39.609 2.050 0.829 0.772 0.907 0.512 CB 1.396 44 residues pruned to eliminate duplicates Z: 25 47.715 2.252 0.896 0.878 1.000 0.667 CB 1.655 25 residues pruned to eliminate duplicates Z: 38 42.570 2.163 0.695 0.787 0.946 0.432 CB 1.568 38 residues pruned to eliminate duplicates Z: 42 43.638 2.115 0.824 0.792 0.927 0.659 CB 1.476 42 residues pruned to eliminate duplicates Z: 30 33.793 2.073 0.634 0.785 0.931 0.586 CB 1.548 30 residues pruned to eliminate duplicates Z: 27 44.744 2.163 0.946 0.855 0.923 0.500 CB 1.668 27 residues pruned to eliminate duplicates Z: 34 39.003 2.023 0.797 0.765 1.000 0.545 CB 1.476 29 residues pruned to eliminate duplicates Z: 25 45.810 2.178 0.876 0.940 1.000 0.625 CB 1.589 25 residues pruned to eliminate duplicates Z: 26 50.841 2.192 1.067 0.907 1.000 0.520 CB 1.595 31 residues pruned to eliminate duplicates Z: 24 40.498 2.179 0.908 0.925 0.913 0.565 CB 1.561 24 residues pruned to eliminate duplicates Z: 83 62.350 2.137 0.852 0.753 0.951 0.476 CB 1.460 84 residues pruned to eliminate duplicates Z: 24 38.598 2.180 0.839 0.923 0.913 0.522 CB 1.546 24 residues pruned to eliminate duplicates Z: 28 39.665 2.108 0.926 0.861 0.926 0.519 CB 1.492 28 residues pruned to eliminate duplicates Z: 22 39.459 2.180 0.893 0.927 0.952 0.381 CB 1.535 22 residues pruned to eliminate duplicates Z: 13 17.459 1.873 0.636 0.691 1.000 0.667 CA 1.381 13 residues pruned to eliminate duplicates Z: 26 40.125 2.066 1.017 0.811 0.920 0.560 CB 1.597 26 residues pruned to eliminate duplicates Z: 35 40.326 2.159 0.743 0.822 0.912 0.441 CB 1.524 35 residues pruned to eliminate duplicates Z: 23 19.695 2.023 0.484 0.679 0.864 0.455 CB 1.373 24 residues pruned to eliminate duplicates Z: 36 32.592 2.037 0.700 0.833 0.886 0.457 CB 1.348 36 residues pruned to eliminate duplicates Z: 26 30.044 2.214 0.677 0.802 0.840 0.360 CB 1.481 26 residues pruned to eliminate duplicates Z: 88 55.431 2.127 0.701 0.714 0.908 0.345 CB 1.489 88 residues pruned to eliminate duplicates Z: 12 8.657 1.930 0.218 0.706 0.909 0.818 CB 1.014 12 residues pruned to eliminate duplicates Z: 124 60.564 2.083 0.675 0.711 0.902 0.407 CB 1.432 124 residues pruned to eliminate duplicates Z: 10 10.636 2.027 0.131 0.675 0.889 0.889 CB 1.480 10 residues pruned to eliminate duplicates Z: 11 9.278 1.982 0.058 0.753 0.900 0.700 CB 1.241 11 residues pruned to eliminate duplicates Z: 14 9.297 1.782 0.119 0.624 1.000 0.846 CB 1.151 14 residues pruned to eliminate duplicates Z: 6 6.939 1.892 0.062 0.497 1.000 0.800 CA 1.549 6 residues pruned to eliminate duplicates Z: 16 11.792 1.979 0.321 0.696 0.800 0.533 CB 1.217 16 residues pruned to eliminate duplicates Z: 10 9.762 1.915 0.139 0.761 0.889 0.556 CB 1.331 10 residues pruned to eliminate duplicates Z: 19 11.764 1.889 0.100 0.535 0.889 0.556 CB 1.451 7 residues pruned to eliminate duplicates Z: 29 43.207 2.173 0.828 0.821 0.964 0.679 CB 1.614 29 residues pruned to eliminate duplicates Z: 47 43.400 2.159 0.696 0.734 0.913 0.761 CB 1.551 15 residues pruned to eliminate duplicates Z: 27 43.631 2.195 0.832 0.909 0.962 0.769 CB 1.570 27 residues pruned to eliminate duplicates Z: 37 45.323 2.208 0.791 0.754 0.917 0.639 CB 1.663 34 residues pruned to eliminate duplicates Z: 24 52.367 2.221 1.224 0.928 0.957 0.739 CB 1.618 24 residues pruned to eliminate duplicates Z: 34 48.964 2.274 0.848 0.792 0.939 0.636 CB 1.671 34 residues pruned to eliminate duplicates Z: 34 54.077 2.278 0.817 0.818 1.000 0.697 CB 1.726 36 residues pruned to eliminate duplicates Z: 26 57.592 2.204 1.028 0.921 1.000 0.640 CB 1.813 26 residues pruned to eliminate duplicates Z: 29 51.610 2.270 1.016 0.840 0.929 0.571 CB 1.713 29 residues pruned to eliminate duplicates Z: 37 53.629 2.195 0.973 0.790 0.972 0.750 CB 1.647 47 residues pruned to eliminate duplicates Z: 25 52.248 2.266 1.106 0.898 0.958 0.667 CB 1.669 25 residues pruned to eliminate duplicates Z: 34 53.421 2.265 0.925 0.809 1.000 0.667 CB 1.629 34 residues pruned to eliminate duplicates Z: 34 51.445 2.270 0.862 0.807 1.000 0.545 CB 1.621 34 residues pruned to eliminate duplicates Z: 32 52.993 2.314 0.853 0.807 0.968 0.645 CB 1.755 32 residues pruned to eliminate duplicates Z: 34 48.009 2.267 0.884 0.779 0.939 0.606 CB 1.628 34 residues pruned to eliminate duplicates Z: 33 53.093 2.292 0.875 0.815 0.969 0.625 CB 1.715 33 residues pruned to eliminate duplicates Z: 34 50.272 2.272 0.895 0.799 0.939 0.485 CB 1.665 34 residues pruned to eliminate duplicates Z: 37 46.670 2.206 0.835 0.779 0.917 0.583 CB 1.639 36 residues pruned to eliminate duplicates Z: 26 51.684 2.225 1.044 0.935 1.000 0.520 CB 1.584 26 residues pruned to eliminate duplicates Z: 32 52.041 2.299 0.901 0.812 0.968 0.581 CB 1.684 32 residues pruned to eliminate duplicates Z: 34 48.905 2.260 0.901 0.779 0.939 0.485 CB 1.650 34 residues pruned to eliminate duplicates Z: 35 52.590 2.260 0.925 0.810 0.971 0.500 CB 1.630 35 residues pruned to eliminate duplicates Z: 37 47.450 2.229 0.912 0.775 0.917 0.639 CB 1.587 37 residues pruned to eliminate duplicates Z: 35 47.999 2.265 0.864 0.755 0.971 0.559 CB 1.601 35 residues pruned to eliminate duplicates Z: 35 50.969 2.282 0.843 0.788 0.971 0.529 CB 1.662 35 residues pruned to eliminate duplicates Z: 35 50.495 2.267 0.923 0.789 0.941 0.412 CB 1.638 35 residues pruned to eliminate duplicates Z: 34 51.331 2.290 0.924 0.791 0.970 0.576 CB 1.620 34 residues pruned to eliminate duplicates Z: 36 47.365 2.225 0.844 0.788 0.943 0.429 CB 1.606 36 residues pruned to eliminate duplicates Z: 36 47.433 2.258 0.917 0.787 0.886 0.686 CB 1.625 36 residues pruned to eliminate duplicates Z: 8 9.577 1.719 0.448 0.610 1.000 0.714 CA 1.311 7 residues pruned to eliminate duplicates Z: 6 4.970 1.692 0.145 0.438 1.000 0.400 CA 1.222 6 residues pruned to eliminate duplicates Z: 34 49.555 2.269 0.888 0.826 0.939 0.576 CB 1.617 34 residues pruned to eliminate duplicates Z: 37 46.712 2.201 0.927 0.769 0.917 0.444 CB 1.578 37 residues pruned to eliminate duplicates Z: 25 21.238 1.907 0.647 0.755 0.917 0.583 CB 1.200 25 residues pruned to eliminate duplicates Z: 13 15.638 1.822 0.739 0.769 0.917 0.583 CA 1.225 13 residues pruned to eliminate duplicates Z: 24 20.740 1.914 0.525 0.816 0.913 0.783 CB 1.233 24 residues pruned to eliminate duplicates Z: 11 20.419 2.040 0.826 0.797 0.900 0.500 CB 1.486 12 residues pruned to eliminate duplicates Z: 13 17.037 1.933 0.798 0.725 0.917 0.417 CB 1.260 12 residues pruned to eliminate duplicates Z: 12 23.112 1.837 0.934 0.849 1.000 0.455 CB 1.454 12 residues pruned to eliminate duplicates Z: 12 16.567 1.914 0.737 0.705 0.818 0.455 CB 1.524 12 residues pruned to eliminate duplicates Z: 23 17.692 1.882 0.544 0.781 0.864 0.500 CB 1.173 23 residues pruned to eliminate duplicates Z: 27 19.841 1.922 0.448 0.793 0.885 0.615 CB 1.222 27 residues pruned to eliminate duplicates Z: 27 23.964 1.953 0.458 0.838 0.923 0.769 CB 1.337 27 residues pruned to eliminate duplicates Z: 28 21.285 1.886 0.532 0.830 0.926 0.704 CB 1.152 28 residues pruned to eliminate duplicates Z: 28 22.050 1.888 0.601 0.812 0.926 0.667 CB 1.156 28 residues pruned to eliminate duplicates Z: 27 24.475 1.936 0.643 0.825 0.923 0.654 CB 1.234 28 residues pruned to eliminate duplicates Z: 16 13.625 1.867 0.262 0.918 1.000 0.733 CB 1.053 16 residues pruned to eliminate duplicates Z: 28 21.960 1.904 0.571 0.789 0.926 0.630 CB 1.185 28 residues pruned to eliminate duplicates Z: 25 23.810 1.999 0.614 0.847 0.875 0.750 CB 1.278 25 residues pruned to eliminate duplicates Z: 27 27.187 1.949 0.647 0.845 0.962 0.769 CB 1.285 26 residues pruned to eliminate duplicates Z: 14 14.785 1.779 0.529 0.908 1.000 0.846 CB 1.071 14 residues pruned to eliminate duplicates Z: 28 25.361 1.894 0.704 0.829 0.926 0.556 CB 1.229 27 residues pruned to eliminate duplicates Z: 16 18.335 1.874 0.722 0.900 0.933 0.733 CB 1.123 16 residues pruned to eliminate duplicates Z: 26 26.881 2.001 0.622 0.843 0.920 0.720 CB 1.340 26 residues pruned to eliminate duplicates Z: 14 14.556 1.780 0.598 0.875 1.000 0.769 CB 1.033 14 residues pruned to eliminate duplicates Z: 28 23.873 1.911 0.739 0.842 0.889 0.593 CB 1.159 28 residues pruned to eliminate duplicates Z: 27 27.780 1.955 0.702 0.838 0.962 0.692 CB 1.272 28 residues pruned to eliminate duplicates Z: 27 25.910 1.929 0.751 0.858 0.885 0.692 CB 1.253 27 residues pruned to eliminate duplicates 210 residues left after pruning, divided into chains as follows: A: 14 B: 11 C: 150 D: 8 E: 27 CC for partial structure against native data = 33.47 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.435, Connect. = 0.738 for dens.mod. cycle 1 = 0.300, Contrast = 0.491, Connect. = 0.758 for dens.mod. cycle 2 = 0.300, Contrast = 0.590, Connect. = 0.791 for dens.mod. cycle 3 = 0.300, Contrast = 0.591, Connect. = 0.792 for dens.mod. cycle 4 = 0.300, Contrast = 0.598, Connect. = 0.795 for dens.mod. cycle 5 = 0.300, Contrast = 0.602, Connect. = 0.796 for dens.mod. cycle 6 = 0.300, Contrast = 0.608, Connect. = 0.799 for dens.mod. cycle 7 = 0.300, Contrast = 0.612, Connect. = 0.799 for dens.mod. cycle 8 = 0.300, Contrast = 0.615, Connect. = 0.802 for dens.mod. cycle 9 = 0.300, Contrast = 0.618, Connect. = 0.802 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.03 - 3.15 - 2.74 - 2.48 - 2.29 - 2.15 - 2.04 - 1.95 - 1.87 - 1.80 0.640 0.639 0.635 0.647 0.587 0.521 0.457 0.401 0.357 0.323 0.802 0.795 0.791 0.779 0.698 0.605 0.526 0.453 0.406 0.361 N 2455 2473 2422 2453 2536 2479 2439 2415 2564 2205 Estimated mean FOM = 0.522 Pseudo-free CC = 56.52 % Best trace (cycle 1 with CC 37.30%) was saved as ./2ouw-1.8-parrot-mrncs/2ouw-1.8-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.9 - Setup, data input and phasing 16.6 - FFTs and peak-searches 10.3 - Sphere of influence 0.3 - Rest of density modification 0.0 - Alpha-helix search 581.7 - Tripeptide search 2815.8 - Chain tracing 0.0 - NCS analysis 17.8 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 20:10:57 Total time: 3443.64 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 57.79 Used memory is bytes: 15402992