null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:27:47 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2oh3-2.0-parrot-hancs/2oh3-2.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./2oh3-2.0-parrot-hancs/2oh3-2.0-parrot-hancs.ins Phases from ./2oh3-2.0-parrot-hancs/2oh3-2.0-parrot-hancs.phi Native data from ./2oh3-2.0-parrot-hancs/2oh3-2.0-parrot-hancs.hkl Listing output to ./2oh3-2.0-parrot-hancs/2oh3-2.0-parrot-hancs.lst Phases output to ./2oh3-2.0-parrot-hancs/2oh3-2.0-parrot-hancs.phs Poly-Ala trace output to ./2oh3-2.0-parrot-hancs/2oh3-2.0-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: I 2 2 2 Allowed origin shift code: 15 14774 Reflections read from file ./2oh3-2.0-parrot-hancs/2oh3-2.0-parrot-hancs.phi 14774 Reflections read from file ./2oh3-2.0-parrot-hancs/2oh3-2.0-parrot-hancs.hkl 14774 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by -0.000051h^2 +0.000111k^2 -0.000029l^2 +0.000000kl +0.000000hl +0.000000hk 241 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 34 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|> = 0.669 = 0.300, Contrast = 0.566, Connect. = 0.747 for dens.mod. cycle 1 = 0.300, Contrast = 0.673, Connect. = 0.769 for dens.mod. cycle 2 = 0.300, Contrast = 0.793, Connect. = 0.790 for dens.mod. cycle 3 = 0.300, Contrast = 0.817, Connect. = 0.796 for dens.mod. cycle 4 = 0.300, Contrast = 0.831, Connect. = 0.798 for dens.mod. cycle 5 = 0.300, Contrast = 0.837, Connect. = 0.799 for dens.mod. cycle 6 = 0.300, Contrast = 0.842, Connect. = 0.800 for dens.mod. cycle 7 = 0.300, Contrast = 0.845, Connect. = 0.800 for dens.mod. cycle 8 = 0.300, Contrast = 0.847, Connect. = 0.801 for dens.mod. cycle 9 = 0.300, Contrast = 0.848, Connect. = 0.801 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 758 peaks > 0.5 sigma used to seed fragment search Space for about 238 unique residues taking solvent into account 165 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 28 44.041 2.155 0.879 0.938 1.000 0.815 CB 1.455 B: 27 49.993 2.220 1.013 0.950 1.000 0.923 CB 1.513 28 residues pruned to eliminate duplicates C: 32 64.753 2.273 1.156 0.953 1.000 0.774 CB 1.633 D: 32 55.403 2.260 0.883 0.928 1.000 0.839 CA 1.638 32 residues pruned to eliminate duplicates E: 31 66.263 2.312 1.165 0.935 1.000 0.933 CB 1.683 32 residues pruned to eliminate duplicates F: 27 52.967 2.221 1.123 0.966 1.000 0.692 CB 1.503 27 residues pruned to eliminate duplicates G: 31 65.035 2.305 1.198 0.935 1.000 0.700 CB 1.633 31 residues pruned to eliminate duplicates H: 32 64.490 2.285 1.127 0.938 1.000 0.935 CA 1.658 31 residues pruned to eliminate duplicates I: 30 68.607 2.322 1.442 0.951 0.966 0.483 CB 1.604 31 residues pruned to eliminate duplicates J: 32 69.558 2.280 1.343 0.953 1.000 0.774 CB 1.609 32 residues pruned to eliminate duplicates K: 31 58.991 2.277 0.990 0.954 1.000 0.900 CA 1.634 31 residues pruned to eliminate duplicates L: 32 63.919 2.274 1.162 0.953 1.000 0.903 CA 1.607 31 residues pruned to eliminate duplicates M: 28 49.375 2.164 1.024 0.956 1.000 0.741 CB 1.489 28 residues pruned to eliminate duplicates N: 27 48.535 2.208 0.998 0.947 1.000 0.846 CB 1.491 27 residues pruned to eliminate duplicates O: 31 66.016 2.306 1.258 0.937 1.000 0.867 CB 1.611 32 residues pruned to eliminate duplicates P: 29 45.218 2.124 0.963 0.930 0.964 0.643 CB 1.487 Q: 32 63.412 2.233 1.200 0.936 0.968 0.613 CB 1.668 31 residues pruned to eliminate duplicates R: 30 44.730 2.102 1.210 0.909 1.000 0.379 CB 1.269 S: 31 63.044 2.303 1.321 0.951 0.967 0.400 CB 1.535 31 residues pruned to eliminate duplicates T: 29 43.320 2.117 0.690 0.946 1.000 0.893 CB 1.583 28 residues pruned to eliminate duplicates U: 27 44.237 2.190 1.012 0.942 0.962 0.692 CB 1.420 27 residues pruned to eliminate duplicates V: 31 68.637 2.325 1.261 0.945 1.000 0.667 CB 1.650 32 residues pruned to eliminate duplicates W: 27 56.531 2.238 1.205 0.958 1.000 0.962 CB 1.540 27 residues pruned to eliminate duplicates X: 28 48.558 2.156 0.946 0.950 1.000 0.963 CB 1.536 28 residues pruned to eliminate duplicates Y: 26 46.898 2.231 0.912 0.950 1.000 0.840 CB 1.517 26 residues pruned to eliminate duplicates Z: 74 62.861 2.124 1.147 0.783 0.890 0.411 CB 1.413 62 residues pruned to eliminate duplicates Z: 29 44.024 2.129 0.820 0.937 0.964 0.821 CB 1.549 29 residues pruned to eliminate duplicates Z: 29 46.905 2.177 1.233 0.936 0.964 0.643 CB 1.317 29 residues pruned to eliminate duplicates Z: 29 46.453 2.176 0.937 0.953 1.000 0.750 CB 1.434 29 residues pruned to eliminate duplicates Z: 27 41.593 2.129 0.841 0.912 0.962 0.846 CB 1.533 27 residues pruned to eliminate duplicates Z: 28 42.806 2.140 0.808 0.934 1.000 0.778 CB 1.485 29 residues pruned to eliminate duplicates Z: 26 38.667 2.150 0.951 0.898 0.960 0.760 CB 1.374 26 residues pruned to eliminate duplicates Z: 30 40.161 2.093 0.802 0.890 0.966 0.862 CB 1.474 30 residues pruned to eliminate duplicates Z: 27 36.005 2.143 0.585 0.930 1.000 0.885 CB 1.454 27 residues pruned to eliminate duplicates Z: 30 65.687 2.325 1.264 0.951 0.966 0.828 CB 1.654 30 residues pruned to eliminate duplicates Z: 32 60.145 2.248 1.124 0.936 0.968 0.806 CB 1.628 32 residues pruned to eliminate duplicates Z: 30 31.454 2.095 0.475 0.937 1.000 0.931 CB 1.316 30 residues pruned to eliminate duplicates Z: 30 59.757 2.327 1.037 0.959 1.000 0.966 CB 1.604 30 residues pruned to eliminate duplicates Z: 29 46.995 2.134 1.097 0.946 0.964 0.500 CB 1.423 29 residues pruned to eliminate duplicates Z: 28 40.400 2.110 0.722 0.935 1.000 0.926 CB 1.491 28 residues pruned to eliminate duplicates Z: 28 38.276 2.222 0.540 0.950 1.000 0.926 CB 1.484 28 residues pruned to eliminate duplicates Z: 29 42.402 2.148 0.829 0.917 0.964 0.571 CB 1.493 29 residues pruned to eliminate duplicates Z: 31 36.206 2.134 0.782 0.873 0.867 0.633 CB 1.461 31 residues pruned to eliminate duplicates Z: 44 57.096 2.167 1.050 0.816 1.000 0.651 CB 1.489 44 residues pruned to eliminate duplicates Z: 31 69.553 2.323 1.334 0.941 0.967 0.833 CB 1.681 31 residues pruned to eliminate duplicates Z: 21 33.393 2.187 0.775 0.905 0.950 0.650 CB 1.441 21 residues pruned to eliminate duplicates Z: 31 63.248 2.281 1.131 0.942 1.000 0.933 CB 1.647 31 residues pruned to eliminate duplicates Z: 26 37.972 2.172 0.621 0.927 1.000 0.960 CA 1.512 26 residues pruned to eliminate duplicates Z: 32 39.231 2.090 1.110 0.876 0.903 0.452 CB 1.286 32 residues pruned to eliminate duplicates Z: 30 65.926 2.326 1.386 0.957 0.966 0.552 CB 1.568 30 residues pruned to eliminate duplicates Z: 28 46.253 2.177 0.930 0.931 0.963 0.852 CB 1.538 28 residues pruned to eliminate duplicates Z: 32 69.854 2.286 1.395 0.948 0.968 0.774 CB 1.635 32 residues pruned to eliminate duplicates Z: 30 43.628 2.097 0.924 0.925 1.000 0.655 CB 1.410 30 residues pruned to eliminate duplicates Z: 30 42.951 2.113 0.831 0.920 0.966 0.793 CB 1.503 30 residues pruned to eliminate duplicates Z: 29 43.263 2.131 0.946 0.918 0.964 0.500 CB 1.442 29 residues pruned to eliminate duplicates Z: 20 41.190 2.246 1.014 0.941 1.000 0.842 CB 1.450 20 residues pruned to eliminate duplicates Z: 31 65.461 2.313 1.090 0.942 1.000 0.867 CB 1.715 31 residues pruned to eliminate duplicates Z: 31 63.285 2.303 1.159 0.943 0.967 0.600 CB 1.666 31 residues pruned to eliminate duplicates Z: 30 45.067 2.091 0.846 0.926 1.000 0.793 CB 1.521 30 residues pruned to eliminate duplicates Z: 30 46.537 2.118 1.061 0.927 1.000 0.724 CB 1.387 30 residues pruned to eliminate duplicates Z: 29 46.085 2.161 0.939 0.936 0.964 0.821 CB 1.501 29 residues pruned to eliminate duplicates Z: 6 10.119 1.897 0.489 0.742 0.800 0.600 CA 1.613 6 residues pruned to eliminate duplicates Z: 25 44.970 2.237 0.803 0.943 1.000 0.958 CB 1.577 25 residues pruned to eliminate duplicates Z: 27 53.595 2.225 1.172 0.956 1.000 0.654 CB 1.494 27 residues pruned to eliminate duplicates Z: 29 42.908 2.153 0.982 0.939 0.964 0.500 CB 1.369 29 residues pruned to eliminate duplicates Z: 22 33.453 2.068 0.774 0.903 0.905 0.571 CB 1.568 22 residues pruned to eliminate duplicates Z: 60 67.340 2.179 1.117 0.883 0.949 0.492 CB 1.448 60 residues pruned to eliminate duplicates Z: 31 47.644 2.148 1.069 0.885 1.000 0.700 CB 1.413 31 residues pruned to eliminate duplicates Z: 6 8.435 2.018 0.148 0.694 0.800 0.600 CA 1.704 6 residues pruned to eliminate duplicates Z: 32 46.271 2.224 0.705 0.954 1.000 0.935 CA 1.507 32 residues pruned to eliminate duplicates Z: 30 50.367 2.150 1.063 0.886 1.000 0.552 CB 1.522 30 residues pruned to eliminate duplicates Z: 29 42.169 2.175 0.948 0.938 0.964 0.571 CB 1.356 29 residues pruned to eliminate duplicates Z: 31 69.630 2.299 1.458 0.956 0.967 0.500 CB 1.599 31 residues pruned to eliminate duplicates Z: 28 47.500 2.156 1.043 0.937 0.963 0.741 CB 1.500 28 residues pruned to eliminate duplicates Z: 6 11.497 2.136 0.446 0.557 1.000 0.200 CA 1.576 6 residues pruned to eliminate duplicates Z: 30 44.062 2.125 1.026 0.911 1.000 0.621 CB 1.347 30 residues pruned to eliminate duplicates Z: 31 44.814 2.102 1.244 0.854 0.900 0.567 CB 1.423 31 residues pruned to eliminate duplicates Z: 27 50.107 2.231 1.096 0.951 0.962 0.808 CB 1.507 27 residues pruned to eliminate duplicates Z: 33 43.166 2.092 0.966 0.863 0.969 0.562 CB 1.405 33 residues pruned to eliminate duplicates Z: 27 46.902 2.168 1.148 0.946 0.962 0.692 CB 1.420 27 residues pruned to eliminate duplicates Z: 30 45.378 2.125 1.048 0.891 0.931 0.690 CB 1.495 30 residues pruned to eliminate duplicates Z: 28 44.229 2.152 0.800 0.937 1.000 0.963 CB 1.529 28 residues pruned to eliminate duplicates Z: 29 38.481 2.115 0.908 0.939 0.929 0.464 CB 1.349 29 residues pruned to eliminate duplicates Z: 28 48.842 2.151 0.966 0.941 1.000 0.889 CB 1.543 28 residues pruned to eliminate duplicates Z: 30 47.474 2.108 1.029 0.917 0.966 0.862 CB 1.506 30 residues pruned to eliminate duplicates Z: 19 30.892 2.065 0.924 0.910 0.944 0.889 CB 1.377 19 residues pruned to eliminate duplicates Z: 30 38.801 2.087 0.743 0.918 1.000 0.724 CB 1.397 30 residues pruned to eliminate duplicates Z: 7 10.284 1.786 0.948 0.626 0.833 0.333 CA 1.286 7 residues pruned to eliminate duplicates Z: 29 42.028 2.107 1.004 0.940 0.929 0.393 CB 1.406 29 residues pruned to eliminate duplicates Z: 30 63.913 2.324 1.208 0.947 0.966 0.793 CB 1.655 30 residues pruned to eliminate duplicates Z: 76 80.894 2.199 1.178 0.828 0.973 0.547 CB 1.508 73 residues pruned to eliminate duplicates Z: 21 21.488 1.970 0.498 0.622 0.950 0.450 CA 1.528 21 residues pruned to eliminate duplicates Z: 28 38.640 2.161 0.758 0.923 0.926 0.778 CB 1.486 28 residues pruned to eliminate duplicates Z: 28 40.663 2.123 0.718 0.942 1.000 0.593 CB 1.489 28 residues pruned to eliminate duplicates Z: 26 50.756 2.213 1.386 0.942 0.960 0.560 CB 1.389 26 residues pruned to eliminate duplicates Z: 31 68.620 2.327 1.328 0.948 1.000 0.767 CB 1.598 31 residues pruned to eliminate duplicates Z: 30 40.403 2.089 1.002 0.918 0.897 0.448 CB 1.412 30 residues pruned to eliminate duplicates Z: 32 48.537 2.132 1.073 0.887 1.000 0.645 CB 1.422 32 residues pruned to eliminate duplicates Z: 30 40.619 2.070 0.633 0.942 1.000 0.966 CA 1.547 30 residues pruned to eliminate duplicates Z: 31 44.514 2.067 1.147 0.897 0.967 0.567 CB 1.356 31 residues pruned to eliminate duplicates Z: 32 35.593 2.059 0.708 0.841 0.968 0.742 CB 1.401 32 residues pruned to eliminate duplicates Z: 31 51.305 2.151 1.257 0.876 1.000 0.533 CB 1.402 31 residues pruned to eliminate duplicates Z: 28 47.863 2.136 1.090 0.946 0.963 0.630 CB 1.482 27 residues pruned to eliminate duplicates Z: 18 20.781 1.981 0.628 0.608 0.941 0.471 CB 1.499 19 residues pruned to eliminate duplicates Z: 10 10.106 1.802 0.378 0.642 0.889 0.222 CA 1.336 10 residues pruned to eliminate duplicates Z: 9 10.903 1.854 0.548 0.671 0.875 0.625 CA 1.311 8 residues pruned to eliminate duplicates Z: 32 38.984 2.106 0.996 0.867 0.903 0.516 CB 1.349 32 residues pruned to eliminate duplicates Z: 42 44.495 2.124 0.989 0.789 0.927 0.512 CB 1.377 42 residues pruned to eliminate duplicates Z: 30 50.228 2.107 1.156 0.952 0.931 0.621 CB 1.519 30 residues pruned to eliminate duplicates Z: 29 45.437 2.107 1.079 0.933 0.964 0.393 CB 1.419 29 residues pruned to eliminate duplicates Z: 31 34.444 2.064 0.646 0.901 0.967 0.800 CB 1.366 31 residues pruned to eliminate duplicates Z: 41 47.480 2.139 0.852 0.806 0.975 0.550 CB 1.489 41 residues pruned to eliminate duplicates Z: 29 44.456 2.158 0.926 0.953 1.000 0.714 CB 1.391 29 residues pruned to eliminate duplicates Z: 29 38.860 2.072 0.677 0.927 0.964 0.821 CB 1.536 29 residues pruned to eliminate duplicates Z: 26 42.288 2.065 1.031 0.924 1.000 0.680 CB 1.416 26 residues pruned to eliminate duplicates Z: 32 59.774 2.267 1.035 0.951 1.000 0.968 CA 1.603 32 residues pruned to eliminate duplicates Z: 27 52.162 2.225 1.229 0.943 0.962 0.692 CB 1.486 27 residues pruned to eliminate duplicates Z: 29 47.529 2.167 1.090 0.949 1.000 0.500 CB 1.369 29 residues pruned to eliminate duplicates Z: 30 49.271 2.078 1.152 0.933 1.000 0.483 CB 1.427 30 residues pruned to eliminate duplicates Z: 28 35.592 2.013 0.848 0.933 0.926 0.778 CB 1.387 28 residues pruned to eliminate duplicates Z: 28 51.817 2.167 1.159 0.963 1.000 0.667 CB 1.457 28 residues pruned to eliminate duplicates Z: 30 46.538 2.069 1.103 0.933 1.000 0.690 CB 1.386 30 residues pruned to eliminate duplicates Z: 62 73.045 2.251 0.964 0.880 0.984 0.869 CB 1.558 62 residues pruned to eliminate duplicates Z: 30 46.094 2.145 1.202 0.892 0.931 0.517 CB 1.398 30 residues pruned to eliminate duplicates 6 1.991 1.608 0.312 0.299 0.600 0.400 CB 0.881 ? Z: 10 19.885 2.249 0.492 0.920 1.000 1.000 CB 1.391 10 residues pruned to eliminate duplicates Z: 49 48.121 2.063 0.881 0.771 0.979 0.604 CB 1.438 50 residues pruned to eliminate duplicates Z: 49 50.707 2.162 0.797 0.818 0.958 0.896 CB 1.491 49 residues pruned to eliminate duplicates Z: 48 44.625 2.074 0.886 0.773 0.872 0.574 CB 1.499 48 residues pruned to eliminate duplicates Z: 20 26.093 2.067 0.725 0.865 0.895 0.632 CB 1.374 20 residues pruned to eliminate duplicates Z: 32 44.277 2.126 0.833 0.880 1.000 0.806 CB 1.479 29 residues pruned to eliminate duplicates Z: 15 24.568 2.119 0.861 0.885 0.857 0.643 CB 1.402 15 residues pruned to eliminate duplicates Z: 26 29.717 2.099 0.332 0.929 0.960 0.880 CB 1.549 26 residues pruned to eliminate duplicates Z: 7 3.423 1.752 0.360 0.321 0.667 0.500 C 1.071 Z: 99 91.310 2.198 1.226 0.832 0.939 0.561 CB 1.508 134 residues pruned to eliminate duplicates Z: 26 54.145 2.240 1.197 0.950 1.000 0.800 CB 1.517 26 residues pruned to eliminate duplicates Z: 22 33.967 2.140 0.898 0.848 1.000 0.810 CB 1.354 22 residues pruned to eliminate duplicates Z: 67 59.454 2.072 0.832 0.796 0.985 0.818 CB 1.510 67 residues pruned to eliminate duplicates Z: 108 85.460 2.167 0.930 0.811 0.981 0.757 CB 1.536 108 residues pruned to eliminate duplicates Z: 55 63.826 2.240 0.982 0.842 0.926 0.759 CB 1.574 55 residues pruned to eliminate duplicates Z: 32 58.357 2.226 1.119 0.926 1.000 0.774 CB 1.558 32 residues pruned to eliminate duplicates Z: 8 6.451 1.771 0.584 0.195 1.000 0.571 CA 1.250 Z: 30 44.093 2.056 1.165 0.943 0.931 0.483 CB 1.369 5 residues pruned to eliminate duplicates Z: 10 23.486 2.230 0.711 0.914 1.000 0.889 CA 1.451 10 residues pruned to eliminate duplicates Z: 9 2.366 1.180 0.961 0.187 0.625 0.375 C 0.841 130 residues left after pruning, divided into chains as follows: A: 100 B: 30 CC for partial structure against native data = 42.98 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.554, Connect. = 0.718 for dens.mod. cycle 1 = 0.300, Contrast = 0.652, Connect. = 0.756 for dens.mod. cycle 2 = 0.300, Contrast = 0.793, Connect. = 0.790 for dens.mod. cycle 3 = 0.300, Contrast = 0.809, Connect. = 0.793 for dens.mod. cycle 4 = 0.300, Contrast = 0.828, Connect. = 0.796 for dens.mod. cycle 5 = 0.300, Contrast = 0.831, Connect. = 0.798 for dens.mod. cycle 6 = 0.300, Contrast = 0.841, Connect. = 0.799 for dens.mod. cycle 7 = 0.300, Contrast = 0.842, Connect. = 0.800 for dens.mod. cycle 8 = 0.300, Contrast = 0.847, Connect. = 0.801 for dens.mod. cycle 9 = 0.300, Contrast = 0.847, Connect. = 0.801 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 778 peaks > 0.5 sigma used to seed fragment search Space for about 238 unique residues taking solvent into account 162 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 31 54.923 2.316 0.818 0.938 1.000 0.900 CA 1.657 B: 26 43.569 2.265 0.625 0.962 1.000 0.880 CB 1.619 C: 32 66.361 2.332 1.086 0.939 1.000 0.806 CA 1.702 31 residues pruned to eliminate duplicates D: 30 65.551 2.387 0.987 0.941 1.000 0.897 CA 1.781 31 residues pruned to eliminate duplicates E: 31 62.867 2.358 0.970 0.941 1.000 0.867 CA 1.715 31 residues pruned to eliminate duplicates F: 26 42.752 2.261 0.593 0.964 1.000 0.960 CB 1.621 26 residues pruned to eliminate duplicates G: 23 49.095 2.285 1.062 0.960 1.000 0.818 CB 1.521 26 residues pruned to eliminate duplicates H: 27 44.144 2.246 0.595 0.961 1.000 0.923 CB 1.655 27 residues pruned to eliminate duplicates I: 27 48.055 2.247 0.783 0.954 1.000 0.769 CB 1.618 24 residues pruned to eliminate duplicates J: 30 45.562 2.141 0.954 0.913 0.966 0.586 CB 1.483 K: 12 24.570 2.367 0.364 0.929 1.000 1.000 CA 1.605 12 residues pruned to eliminate duplicates L: 27 46.704 2.243 0.803 0.951 1.000 0.769 CB 1.561 27 residues pruned to eliminate duplicates M: 32 62.830 2.324 0.946 0.954 1.000 0.903 CA 1.716 32 residues pruned to eliminate duplicates N: 30 50.224 2.225 1.060 0.893 1.000 0.448 CB 1.461 O: 30 44.332 2.151 0.788 0.920 1.000 0.828 CB 1.507 30 residues pruned to eliminate duplicates P: 29 63.692 2.409 0.968 0.960 0.964 0.893 CA 1.803 29 residues pruned to eliminate duplicates Q: 27 53.069 2.238 1.161 0.959 0.962 0.692 CB 1.535 26 residues pruned to eliminate duplicates R: 31 59.214 2.369 0.936 0.932 0.967 0.867 CA 1.703 31 residues pruned to eliminate duplicates S: 30 62.460 2.382 1.137 0.941 0.897 0.621 CB 1.763 30 residues pruned to eliminate duplicates T: 27 48.896 2.246 0.869 0.966 0.962 0.808 CB 1.621 27 residues pruned to eliminate duplicates U: 30 70.881 2.400 1.216 0.951 0.966 0.793 CB 1.766 30 residues pruned to eliminate duplicates V: 27 44.050 2.227 0.663 0.962 1.000 0.885 CB 1.596 27 residues pruned to eliminate duplicates W: 32 56.692 2.304 0.989 0.898 0.935 0.742 CA 1.698 32 residues pruned to eliminate duplicates X: 58 80.682 2.316 1.082 0.907 0.947 0.491 CB 1.663 58 residues pruned to eliminate duplicates Y: 32 64.177 2.309 1.027 0.948 0.968 0.774 CA 1.757 32 residues pruned to eliminate duplicates Z: 30 44.548 2.092 0.849 0.910 1.000 0.828 CB 1.516 30 residues pruned to eliminate duplicates Z: 31 40.760 2.197 0.754 0.902 0.933 0.667 CB 1.476 31 residues pruned to eliminate duplicates Z: 32 66.526 2.285 1.152 0.954 0.968 0.645 CB 1.726 32 residues pruned to eliminate duplicates Z: 31 64.633 2.366 1.084 0.934 0.933 0.500 CB 1.789 31 residues pruned to eliminate duplicates Z: 7 11.295 2.104 0.238 0.574 1.000 0.500 CA 1.647 Z: 32 67.997 2.314 1.164 0.946 0.968 0.774 CB 1.742 32 residues pruned to eliminate duplicates Z: 12 23.125 2.350 0.394 0.942 1.000 1.000 CA 1.476 12 residues pruned to eliminate duplicates Z: 30 64.183 2.375 0.975 0.935 1.000 0.897 CA 1.771 30 residues pruned to eliminate duplicates Z: 30 44.966 2.209 1.015 0.891 0.966 0.310 CB 1.397 30 residues pruned to eliminate duplicates Z: 28 43.536 2.201 0.728 0.939 1.000 0.963 CB 1.530 28 residues pruned to eliminate duplicates Z: 31 59.046 2.319 0.911 0.941 0.967 0.767 CB 1.747 31 residues pruned to eliminate duplicates Z: 27 41.186 2.230 0.538 0.949 1.000 0.885 CB 1.625 27 residues pruned to eliminate duplicates Z: 28 45.969 2.234 0.882 0.944 0.963 0.630 CB 1.513 28 residues pruned to eliminate duplicates Z: 27 43.111 2.222 0.662 0.953 1.000 0.923 CB 1.575 27 residues pruned to eliminate duplicates Z: 31 43.054 2.086 0.947 0.937 0.967 0.533 CB 1.393 31 residues pruned to eliminate duplicates Z: 31 62.819 2.369 0.972 0.932 0.967 0.800 CB 1.774 31 residues pruned to eliminate duplicates Z: 27 52.658 2.236 1.103 0.958 0.962 0.731 CB 1.567 27 residues pruned to eliminate duplicates Z: 30 62.917 2.391 1.028 0.930 0.931 0.724 CA 1.810 30 residues pruned to eliminate duplicates Z: 31 67.532 2.350 1.106 0.953 1.000 0.700 CB 1.715 31 residues pruned to eliminate duplicates Z: 32 69.072 2.311 1.129 0.945 1.000 0.774 CA 1.744 32 residues pruned to eliminate duplicates Z: 32 61.634 2.312 0.970 0.949 1.000 0.871 CA 1.677 32 residues pruned to eliminate duplicates Z: 30 40.669 2.139 0.639 0.933 0.966 0.793 CB 1.556 30 residues pruned to eliminate duplicates Z: 30 41.751 2.236 0.708 0.903 0.966 0.828 CB 1.498 30 residues pruned to eliminate duplicates Z: 33 33.642 2.166 0.462 0.836 0.938 0.750 CB 1.500 33 residues pruned to eliminate duplicates Z: 7 15.540 2.166 0.511 0.557 1.000 0.500 CA 1.835 7 residues pruned to eliminate duplicates Z: 32 49.897 2.168 1.146 0.853 0.968 0.484 CB 1.471 32 residues pruned to eliminate duplicates Z: 32 63.282 2.315 0.950 0.932 1.000 0.774 CA 1.758 32 residues pruned to eliminate duplicates Z: 29 44.538 2.172 0.722 0.944 1.000 0.750 CB 1.558 30 residues pruned to eliminate duplicates Z: 29 46.240 2.178 0.923 0.952 0.964 0.750 CB 1.490 29 residues pruned to eliminate duplicates Z: 26 51.207 2.263 1.105 0.945 0.960 0.640 CB 1.550 26 residues pruned to eliminate duplicates Z: 28 41.995 2.220 0.745 0.958 0.963 0.667 CB 1.486 28 residues pruned to eliminate duplicates Z: 27 57.710 2.237 1.183 0.961 1.000 0.500 CB 1.586 27 residues pruned to eliminate duplicates Z: 6 8.248 2.000 -0.005 0.762 0.800 0.600 N 1.836 6 residues pruned to eliminate duplicates Z: 27 54.972 2.250 1.105 0.963 0.962 0.692 CB 1.618 27 residues pruned to eliminate duplicates Z: 20 33.993 2.244 0.542 0.942 1.000 0.895 CB 1.562 20 residues pruned to eliminate duplicates Z: 73 82.204 2.279 1.100 0.790 0.958 0.611 CB 1.637 68 residues pruned to eliminate duplicates Z: 29 42.264 2.157 0.911 0.938 0.964 0.429 CB 1.397 29 residues pruned to eliminate duplicates Z: 31 59.941 2.358 0.892 0.934 0.967 0.800 CB 1.770 31 residues pruned to eliminate duplicates Z: 11 19.059 2.109 0.475 0.887 1.000 0.600 CA 1.397 11 residues pruned to eliminate duplicates Z: 29 35.087 2.194 0.546 0.896 0.964 0.821 CB 1.453 29 residues pruned to eliminate duplicates Z: 31 31.690 2.114 0.395 0.896 0.967 0.833 CA 1.454 31 residues pruned to eliminate duplicates Z: 99 94.098 2.268 1.090 0.816 0.959 0.510 CB 1.588 104 residues pruned to eliminate duplicates Z: 6 12.884 1.926 0.497 0.770 1.000 1.000 CA 1.574 6 residues pruned to eliminate duplicates Z: 77 83.257 2.288 0.966 0.829 0.987 0.553 CB 1.619 72 residues pruned to eliminate duplicates Z: 7 8.517 1.949 0.134 0.785 0.833 0.833 CB 1.468 7 residues pruned to eliminate duplicates Z: 31 44.978 2.161 0.926 0.918 1.000 0.667 CB 1.391 31 residues pruned to eliminate duplicates Z: 30 62.972 2.328 1.055 0.942 0.966 0.862 CA 1.756 30 residues pruned to eliminate duplicates Z: 104 91.308 2.245 1.029 0.809 0.961 0.398 CB 1.571 100 residues pruned to eliminate duplicates Z: 27 32.878 2.173 0.359 0.950 1.000 0.962 CA 1.507 27 residues pruned to eliminate duplicates Z: 27 48.534 2.231 0.969 0.951 0.962 0.654 CB 1.553 27 residues pruned to eliminate duplicates Z: 30 41.633 2.163 0.670 0.915 0.966 0.828 CB 1.567 30 residues pruned to eliminate duplicates Z: 30 67.718 2.352 1.135 0.934 0.966 0.517 CB 1.808 30 residues pruned to eliminate duplicates Z: 30 44.396 2.158 0.731 0.924 1.000 0.793 CB 1.550 30 residues pruned to eliminate duplicates Z: 30 65.684 2.368 1.164 0.944 0.931 0.276 CB 1.771 30 residues pruned to eliminate duplicates Z: 32 66.376 2.328 1.195 0.916 0.935 0.387 CB 1.762 32 residues pruned to eliminate duplicates Z: 31 74.042 2.379 1.219 0.951 0.967 0.433 CB 1.825 31 residues pruned to eliminate duplicates Z: 29 48.040 2.188 1.035 0.941 1.000 0.643 CB 1.415 28 residues pruned to eliminate duplicates Z: 29 39.612 2.178 0.680 0.944 0.964 0.893 CB 1.470 29 residues pruned to eliminate duplicates Z: 20 35.567 2.184 0.675 0.943 1.000 0.947 CB 1.546 20 residues pruned to eliminate duplicates Z: 10 12.860 1.908 0.605 0.674 0.889 0.444 CB 1.341 9 residues pruned to eliminate duplicates Z: 29 41.876 2.174 0.715 0.933 1.000 0.679 CB 1.482 29 residues pruned to eliminate duplicates Z: 28 42.294 2.182 0.689 0.951 1.000 0.926 CB 1.522 28 residues pruned to eliminate duplicates Z: 28 36.723 2.274 0.494 0.923 0.963 0.815 CB 1.518 28 residues pruned to eliminate duplicates Z: 33 44.278 2.164 0.873 0.852 0.938 0.625 CB 1.523 33 residues pruned to eliminate duplicates Z: 30 48.795 2.161 1.067 0.940 0.966 0.517 CB 1.458 30 residues pruned to eliminate duplicates Z: 29 43.506 2.176 0.998 0.934 0.929 0.571 CB 1.420 29 residues pruned to eliminate duplicates Z: 27 40.352 2.115 1.115 0.904 0.962 0.615 CB 1.311 27 residues pruned to eliminate duplicates Z: 31 47.283 2.232 0.923 0.907 0.967 0.533 CB 1.479 31 residues pruned to eliminate duplicates Z: 32 51.124 2.265 0.836 0.880 0.935 0.516 CA 1.709 32 residues pruned to eliminate duplicates Z: 25 42.196 2.284 0.587 0.934 1.000 0.917 CB 1.657 25 residues pruned to eliminate duplicates Z: 33 44.420 2.148 0.859 0.860 1.000 0.406 CB 1.446 33 residues pruned to eliminate duplicates Z: 31 36.248 2.136 0.464 0.917 1.000 0.967 CA 1.493 31 residues pruned to eliminate duplicates Z: 31 39.004 2.162 0.740 0.910 1.000 0.567 CB 1.343 31 residues pruned to eliminate duplicates Z: 26 40.258 2.239 0.569 0.949 1.000 0.920 CB 1.581 26 residues pruned to eliminate duplicates Z: 47 51.833 2.209 0.977 0.748 0.935 0.609 CB 1.499 47 residues pruned to eliminate duplicates Z: 21 39.926 2.148 0.949 0.925 1.000 0.600 CB 1.496 21 residues pruned to eliminate duplicates Z: 30 41.937 2.152 0.628 0.939 1.000 0.897 CB 1.545 30 residues pruned to eliminate duplicates Z: 29 45.446 2.202 0.853 0.925 0.964 0.786 CB 1.532 29 residues pruned to eliminate duplicates Z: 27 48.830 2.216 0.810 0.928 1.000 0.846 CB 1.672 31 residues pruned to eliminate duplicates Z: 33 41.013 2.134 0.871 0.832 0.938 0.594 CB 1.454 33 residues pruned to eliminate duplicates Z: 19 32.667 2.231 0.705 0.925 0.944 0.722 CB 1.505 19 residues pruned to eliminate duplicates Z: 21 37.738 2.238 0.864 0.929 0.950 0.650 CB 1.490 21 residues pruned to eliminate duplicates Z: 104 95.852 2.256 1.050 0.821 0.981 0.485 CB 1.577 105 residues pruned to eliminate duplicates Z: 41 45.758 2.179 0.847 0.784 0.900 0.650 CB 1.557 41 residues pruned to eliminate duplicates Z: 22 43.747 2.201 1.019 0.951 1.000 0.762 CB 1.480 22 residues pruned to eliminate duplicates Z: 30 44.378 2.152 0.924 0.922 0.966 0.690 CB 1.450 30 residues pruned to eliminate duplicates Z: 31 39.430 2.117 0.811 0.884 0.933 0.767 CB 1.454 31 residues pruned to eliminate duplicates Z: 30 41.176 2.140 1.009 0.913 0.862 0.379 CB 1.460 30 residues pruned to eliminate duplicates Z: 105 92.919 2.263 0.992 0.824 0.962 0.558 CB 1.587 105 residues pruned to eliminate duplicates Z: 21 41.342 2.235 1.005 0.932 1.000 0.600 CB 1.440 21 residues pruned to eliminate duplicates Z: 26 50.513 2.286 0.923 0.952 0.960 0.760 CB 1.648 26 residues pruned to eliminate duplicates Z: 30 61.720 2.347 1.094 0.931 0.966 0.414 CB 1.688 30 residues pruned to eliminate duplicates Z: 30 43.426 2.187 0.797 0.924 1.000 0.724 CB 1.441 30 residues pruned to eliminate duplicates Z: 32 53.730 2.296 0.795 0.939 1.000 0.839 CA 1.627 32 residues pruned to eliminate duplicates Z: 31 54.451 2.273 0.805 0.915 1.000 0.767 CA 1.712 31 residues pruned to eliminate duplicates Z: 28 45.910 2.225 0.996 0.955 0.963 0.630 CB 1.420 28 residues pruned to eliminate duplicates Z: 42 65.300 2.331 1.046 0.868 0.927 0.512 CA 1.686 42 residues pruned to eliminate duplicates Z: 27 38.435 2.190 0.552 0.951 1.000 0.731 CB 1.528 27 residues pruned to eliminate duplicates Z: 24 41.765 2.141 1.084 0.945 1.000 0.522 CB 1.351 24 residues pruned to eliminate duplicates Z: 17 19.879 2.027 0.522 0.594 1.000 0.438 CB 1.473 17 residues pruned to eliminate duplicates Z: 101 85.898 2.260 0.866 0.830 0.940 0.800 CB 1.629 101 residues pruned to eliminate duplicates Z: 26 32.891 2.183 0.376 0.951 1.000 0.960 CA 1.509 26 residues pruned to eliminate duplicates Z: 30 39.737 2.096 0.771 0.933 0.966 0.621 CB 1.437 30 residues pruned to eliminate duplicates Z: 18 24.894 2.146 0.837 0.653 1.000 0.765 CB 1.329 18 residues pruned to eliminate duplicates Z: 30 47.841 2.158 1.025 0.918 0.966 0.586 CB 1.486 30 residues pruned to eliminate duplicates Z: 32 36.267 2.046 0.667 0.830 0.968 0.839 CB 1.483 32 residues pruned to eliminate duplicates Z: 27 35.860 2.140 0.763 0.922 0.885 0.731 CB 1.482 27 residues pruned to eliminate duplicates Z: 31 64.690 2.356 1.085 0.929 0.967 0.567 CB 1.740 31 residues pruned to eliminate duplicates Z: 30 54.540 2.171 1.093 0.952 1.000 0.517 CB 1.536 30 residues pruned to eliminate duplicates Z: 16 34.274 2.109 1.295 0.884 0.933 0.533 CB 1.415 16 residues pruned to eliminate duplicates Z: 8 4.805 1.618 0.232 0.424 0.714 0.429 CA 1.380 8 residues pruned to eliminate duplicates Z: 14 15.562 2.055 0.539 0.542 0.923 0.462 CB 1.419 14 residues pruned to eliminate duplicates Z: 28 45.571 2.275 1.125 0.903 0.926 0.519 CB 1.397 28 residues pruned to eliminate duplicates Z: 30 40.287 2.120 0.916 0.767 0.966 0.414 CB 1.506 30 residues pruned to eliminate duplicates Z: 29 49.388 2.203 1.043 0.960 0.964 0.750 CB 1.473 29 residues pruned to eliminate duplicates Z: 32 24.273 1.980 0.415 0.707 0.903 0.774 CB 1.427 32 residues pruned to eliminate duplicates Z: 30 30.805 2.057 1.016 0.683 0.862 0.310 CB 1.352 30 residues pruned to eliminate duplicates Z: 79 85.089 2.263 1.004 0.829 0.974 0.603 CB 1.640 77 residues pruned to eliminate duplicates Z: 45 39.132 2.103 0.629 0.768 0.977 0.886 CB 1.390 45 residues pruned to eliminate duplicates Z: 27 51.831 2.242 1.063 0.947 0.962 0.692 CB 1.580 27 residues pruned to eliminate duplicates Z: 31 39.944 2.149 0.630 0.877 0.967 0.900 CA 1.564 31 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 62 51.272 2.125 0.698 0.777 0.984 0.689 CB 1.449 92 residues pruned to eliminate duplicates Z: 58 57.060 2.180 0.887 0.794 0.965 0.825 CB 1.472 58 residues pruned to eliminate duplicates Z: 60 64.698 2.209 0.848 0.863 1.000 0.847 CB 1.514 60 residues pruned to eliminate duplicates Z: 31 41.636 2.225 0.771 0.806 0.967 0.967 CB 1.529 31 residues pruned to eliminate duplicates Z: 29 41.201 2.227 0.820 0.791 0.964 0.821 CB 1.544 29 residues pruned to eliminate duplicates Z: 60 57.716 2.188 0.792 0.856 0.966 0.814 CB 1.463 60 residues pruned to eliminate duplicates Z: 61 57.552 2.182 0.700 0.841 0.983 0.800 CB 1.519 61 residues pruned to eliminate duplicates Z: 47 50.495 2.192 1.046 0.832 0.891 0.717 CB 1.399 47 residues pruned to eliminate duplicates Z: 59 50.245 2.157 0.759 0.772 0.914 0.759 CB 1.496 59 residues pruned to eliminate duplicates Z: 31 43.685 2.087 0.846 0.851 1.000 0.700 CB 1.532 31 residues pruned to eliminate duplicates Z: 60 62.845 2.191 0.875 0.856 0.983 0.729 CB 1.494 60 residues pruned to eliminate duplicates Z: 61 61.682 2.177 0.827 0.849 0.983 0.717 CB 1.509 61 residues pruned to eliminate duplicates Z: 63 58.715 2.162 0.832 0.831 0.968 0.774 CB 1.462 63 residues pruned to eliminate duplicates Z: 60 63.130 2.199 0.937 0.859 0.966 0.695 CB 1.469 60 residues pruned to eliminate duplicates Z: 64 57.032 2.146 0.783 0.846 0.952 0.762 CB 1.465 64 residues pruned to eliminate duplicates Z: 65 57.876 2.118 0.951 0.819 0.938 0.609 CB 1.416 65 residues pruned to eliminate duplicates Z: 59 65.290 2.207 0.993 0.841 0.966 0.810 CB 1.505 59 residues pruned to eliminate duplicates Z: 34 45.867 2.154 1.036 0.808 0.970 0.879 CB 1.435 34 residues pruned to eliminate duplicates Z: 60 67.589 2.199 0.997 0.859 0.983 0.763 CB 1.500 60 residues pruned to eliminate duplicates Z: 27 46.830 2.244 0.985 0.857 0.962 0.538 CB 1.581 27 residues pruned to eliminate duplicates Z: 27 45.521 2.225 1.061 0.837 0.923 0.538 CB 1.578 27 residues pruned to eliminate duplicates Z: 100 71.496 2.206 0.714 0.790 0.949 0.727 CB 1.550 23 residues pruned to eliminate duplicates Z: 31 67.423 2.401 1.011 0.923 1.000 1.000 CA 1.791 31 residues pruned to eliminate duplicates Z: 73 72.862 2.283 0.805 0.823 0.944 0.750 CB 1.668 73 residues pruned to eliminate duplicates Z: 80 76.632 2.246 0.826 0.820 0.962 0.759 CB 1.656 82 residues pruned to eliminate duplicates Z: 30 60.403 2.347 0.913 0.935 1.000 0.828 CA 1.741 30 residues pruned to eliminate duplicates Z: 77 72.726 2.274 0.741 0.812 0.974 0.711 CB 1.650 77 residues pruned to eliminate duplicates Z: 32 58.881 2.318 0.997 0.904 0.935 0.742 CB 1.740 32 residues pruned to eliminate duplicates Z: 45 75.619 2.406 1.011 0.873 0.977 0.841 CA 1.756 45 residues pruned to eliminate duplicates Z: 31 65.551 2.335 1.059 0.954 0.967 0.833 CB 1.771 31 residues pruned to eliminate duplicates Z: 61 77.860 2.346 0.883 0.876 0.983 0.850 CB 1.681 60 residues pruned to eliminate duplicates Z: 30 67.341 2.400 1.149 0.946 0.931 0.655 CB 1.802 30 residues pruned to eliminate duplicates Z: 64 73.753 2.293 0.888 0.841 0.952 0.698 CB 1.680 64 residues pruned to eliminate duplicates Z: 78 77.625 2.273 0.888 0.804 0.948 0.636 CB 1.668 78 residues pruned to eliminate duplicates Z: 105 88.203 2.261 0.929 0.807 0.942 0.587 CB 1.610 78 residues pruned to eliminate duplicates Z: 24 48.235 2.266 1.041 0.914 0.913 0.826 CA 1.684 24 residues pruned to eliminate duplicates Z: 61 87.201 2.340 1.059 0.882 1.000 0.667 CB 1.690 61 residues pruned to eliminate duplicates Z: 54 77.536 2.343 0.983 0.884 0.981 0.698 CB 1.689 54 residues pruned to eliminate duplicates Z: 73 73.598 2.271 0.872 0.830 0.944 0.681 CB 1.625 73 residues pruned to eliminate duplicates Z: 100 87.082 2.263 0.923 0.808 0.960 0.545 CB 1.602 100 residues pruned to eliminate duplicates Z: 103 87.245 2.262 0.909 0.803 0.951 0.569 CB 1.614 103 residues pruned to eliminate duplicates Z: 73 69.426 2.248 0.805 0.818 0.958 0.583 CB 1.596 73 residues pruned to eliminate duplicates Z: 54 81.815 2.360 1.150 0.868 0.962 0.623 CB 1.682 54 residues pruned to eliminate duplicates Z: 105 83.179 2.243 0.880 0.819 0.933 0.567 CB 1.572 104 residues pruned to eliminate duplicates Z: 32 62.319 2.304 1.118 0.906 0.935 0.516 CB 1.744 32 residues pruned to eliminate duplicates Z: 103 86.210 2.256 0.924 0.820 0.951 0.588 CB 1.567 103 residues pruned to eliminate duplicates Z: 73 73.349 2.293 0.864 0.793 0.944 0.583 CB 1.656 73 residues pruned to eliminate duplicates Z: 61 75.297 2.339 0.893 0.871 0.967 0.650 CB 1.657 61 residues pruned to eliminate duplicates Z: 53 73.932 2.326 1.028 0.871 0.942 0.673 CB 1.682 53 residues pruned to eliminate duplicates Z: 73 82.916 2.294 1.048 0.811 0.944 0.569 CB 1.680 74 residues pruned to eliminate duplicates Z: 30 48.149 2.230 1.152 0.922 0.828 0.103 CB 1.583 30 residues pruned to eliminate duplicates Z: 71 80.470 2.314 0.958 0.825 0.986 0.629 CB 1.626 71 residues pruned to eliminate duplicates Z: 74 70.558 2.259 0.936 0.783 0.932 0.521 CB 1.581 74 residues pruned to eliminate duplicates Z: 99 82.150 2.245 0.935 0.803 0.939 0.531 CB 1.562 99 residues pruned to eliminate duplicates Z: 78 73.327 2.258 0.831 0.796 0.948 0.519 CB 1.645 78 residues pruned to eliminate duplicates Z: 61 82.970 2.333 1.045 0.886 1.000 0.600 CB 1.620 61 residues pruned to eliminate duplicates Z: 91 87.213 2.270 0.922 0.841 0.978 0.600 CB 1.607 91 residues pruned to eliminate duplicates Z: 42 46.587 2.245 0.699 0.781 0.976 0.634 CB 1.527 42 residues pruned to eliminate duplicates Z: 42 43.003 2.186 0.791 0.747 0.902 0.610 CB 1.524 42 residues pruned to eliminate duplicates Z: 74 75.019 2.277 0.879 0.806 0.973 0.603 CB 1.616 74 residues pruned to eliminate duplicates Z: 77 77.467 2.276 0.915 0.817 0.947 0.579 CB 1.634 77 residues pruned to eliminate duplicates Z: 72 81.367 2.274 1.019 0.815 0.972 0.535 CB 1.645 72 residues pruned to eliminate duplicates Z: 98 83.508 2.238 1.020 0.809 0.928 0.443 CB 1.544 98 residues pruned to eliminate duplicates Z: 78 78.515 2.280 0.933 0.815 0.948 0.455 CB 1.629 78 residues pruned to eliminate duplicates Z: 41 52.591 2.252 0.855 0.806 1.000 0.600 CB 1.525 41 residues pruned to eliminate duplicates Z: 62 86.463 2.320 1.090 0.886 1.000 0.525 CB 1.647 62 residues pruned to eliminate duplicates Z: 100 93.699 2.273 1.082 0.814 0.960 0.556 CB 1.577 100 residues pruned to eliminate duplicates Z: 48 44.112 2.190 0.744 0.769 0.894 0.574 CB 1.485 48 residues pruned to eliminate duplicates Z: 90 92.853 2.271 1.075 0.852 0.978 0.685 CB 1.580 90 residues pruned to eliminate duplicates Z: 33 46.796 2.148 1.038 0.826 0.969 0.625 CB 1.471 33 residues pruned to eliminate duplicates Z: 89 91.378 2.302 1.101 0.832 0.966 0.568 CB 1.566 89 residues pruned to eliminate duplicates Z: 31 48.129 2.297 0.831 0.888 1.000 0.700 CB 1.505 31 residues pruned to eliminate duplicates Z: 62 59.739 2.224 0.924 0.785 0.918 0.574 CB 1.516 62 residues pruned to eliminate duplicates Z: 59 51.190 2.174 0.897 0.756 0.862 0.397 CB 1.505 59 residues pruned to eliminate duplicates Z: 105 93.144 2.254 1.040 0.814 0.942 0.558 CB 1.605 105 residues pruned to eliminate duplicates Z: 99 96.322 2.281 1.071 0.826 0.969 0.612 CB 1.602 99 residues pruned to eliminate duplicates Z: 72 79.149 2.278 1.038 0.821 0.958 0.493 CB 1.599 72 residues pruned to eliminate duplicates Z: 20 16.760 2.043 0.459 0.549 0.842 0.368 CB 1.462 20 residues pruned to eliminate duplicates Z: 78 83.449 2.262 1.027 0.832 0.974 0.584 CB 1.599 78 residues pruned to eliminate duplicates Z: 97 84.631 2.262 0.986 0.822 0.938 0.562 CB 1.551 97 residues pruned to eliminate duplicates Z: 16 17.798 2.055 0.570 0.531 0.933 0.333 CB 1.481 16 residues pruned to eliminate duplicates Z: 73 80.272 2.285 1.018 0.816 0.972 0.611 CB 1.604 73 residues pruned to eliminate duplicates Z: 70 78.056 2.267 1.038 0.798 0.957 0.420 CB 1.638 70 residues pruned to eliminate duplicates Z: 78 84.722 2.283 1.039 0.823 0.961 0.623 CB 1.631 78 residues pruned to eliminate duplicates Z: 71 87.397 2.318 1.096 0.842 0.986 0.514 CB 1.625 71 residues pruned to eliminate duplicates Z: 47 49.467 2.234 0.885 0.771 0.913 0.609 CB 1.492 47 residues pruned to eliminate duplicates Z: 41 53.364 2.209 0.961 0.807 0.950 0.600 CB 1.569 41 residues pruned to eliminate duplicates Z: 103 95.324 2.284 1.012 0.813 0.961 0.618 CB 1.628 104 residues pruned to eliminate duplicates Z: 7 9.193 1.788 0.974 0.396 0.833 0.667 CA 1.424 7 residues pruned to eliminate duplicates Z: 78 85.630 2.282 0.989 0.844 0.974 0.623 CB 1.643 78 residues pruned to eliminate duplicates Z: 106 93.064 2.247 1.056 0.828 0.943 0.581 CB 1.569 104 residues pruned to eliminate duplicates Z: 7 10.679 1.909 0.482 0.631 1.000 0.500 CA 1.363 7 residues pruned to eliminate duplicates Z: 104 86.226 2.242 0.993 0.813 0.951 0.563 CB 1.522 104 residues pruned to eliminate duplicates Z: 100 75.120 2.183 0.906 0.752 0.939 0.444 CB 1.543 100 residues pruned to eliminate duplicates Z: 78 79.046 2.257 1.023 0.812 0.961 0.545 CB 1.566 78 residues pruned to eliminate duplicates Z: 107 93.203 2.237 1.000 0.828 0.972 0.642 CB 1.568 107 residues pruned to eliminate duplicates Z: 41 47.600 2.182 0.899 0.788 0.925 0.550 CB 1.524 41 residues pruned to eliminate duplicates Z: 61 57.786 2.175 0.672 0.848 1.000 0.833 CB 1.521 61 residues pruned to eliminate duplicates Z: 58 54.133 2.155 0.854 0.775 0.947 0.684 CB 1.485 58 residues pruned to eliminate duplicates Z: 58 57.626 2.197 0.792 0.819 0.965 0.754 CB 1.523 58 residues pruned to eliminate duplicates Z: 60 55.112 2.160 0.878 0.801 0.915 0.729 CB 1.486 60 residues pruned to eliminate duplicates Z: 34 35.778 2.115 0.730 0.769 0.939 0.667 CB 1.427 Z: 21 33.602 2.206 0.707 0.941 0.950 0.600 CB 1.458 24 residues pruned to eliminate duplicates Z: 19 34.988 2.284 0.950 0.929 0.944 0.611 CB 1.372 19 residues pruned to eliminate duplicates Z: 60 56.902 2.160 0.895 0.818 0.932 0.492 CB 1.473 91 residues pruned to eliminate duplicates Z: 59 55.081 2.153 0.876 0.792 0.948 0.500 CB 1.462 59 residues pruned to eliminate duplicates Z: 34 33.624 2.055 0.724 0.796 0.939 0.545 CB 1.357 Z: 27 43.186 2.229 0.920 0.950 0.962 0.692 CB 1.420 30 residues pruned to eliminate duplicates Z: 25 38.581 2.201 0.943 0.917 0.958 0.583 CB 1.356 29 residues pruned to eliminate duplicates Z: 29 40.193 2.153 0.807 0.927 0.929 0.429 CB 1.473 28 residues pruned to eliminate duplicates Z: 28 44.923 2.221 0.814 0.951 1.000 0.667 CB 1.479 28 residues pruned to eliminate duplicates Z: 30 42.662 2.145 0.876 0.936 0.931 0.586 CB 1.473 29 residues pruned to eliminate duplicates Z: 30 45.103 2.156 0.884 0.920 1.000 0.586 CB 1.452 30 residues pruned to eliminate duplicates Z: 61 56.314 2.145 0.970 0.804 0.950 0.567 CB 1.388 90 residues pruned to eliminate duplicates Z: 59 55.448 2.165 1.004 0.801 0.931 0.621 CB 1.385 59 residues pruned to eliminate duplicates Z: 37 35.546 2.016 0.876 0.806 0.944 0.528 CB 1.270 Z: 31 45.081 2.094 1.049 0.881 1.000 0.533 CB 1.389 34 residues pruned to eliminate duplicates Z: 30 48.198 2.128 1.104 0.952 0.966 0.586 CB 1.426 34 residues pruned to eliminate duplicates Z: 30 47.222 2.155 1.180 0.923 0.931 0.552 CB 1.409 30 residues pruned to eliminate duplicates Z: 29 48.037 2.175 1.116 0.938 0.964 0.643 CB 1.423 29 residues pruned to eliminate duplicates Z: 38 34.306 2.029 0.873 0.761 0.919 0.432 CB 1.280 38 residues pruned to eliminate duplicates Z: 65 57.529 2.108 0.809 0.840 0.984 0.688 CB 1.430 95 residues pruned to eliminate duplicates Z: 60 62.609 2.184 0.898 0.860 1.000 0.593 CB 1.446 60 residues pruned to eliminate duplicates Z: 60 47.357 2.075 0.893 0.738 0.898 0.441 CB 1.411 60 residues pruned to eliminate duplicates Z: 33 45.824 2.087 1.157 0.850 1.000 0.375 CB 1.333 135 residues left after pruning, divided into chains as follows: A: 7 B: 98 C: 30 CC for partial structure against native data = 41.39 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.551, Connect. = 0.720 for dens.mod. cycle 1 = 0.300, Contrast = 0.644, Connect. = 0.754 for dens.mod. cycle 2 = 0.300, Contrast = 0.776, Connect. = 0.788 for dens.mod. cycle 3 = 0.300, Contrast = 0.794, Connect. = 0.791 for dens.mod. cycle 4 = 0.300, Contrast = 0.811, Connect. = 0.794 for dens.mod. cycle 5 = 0.300, Contrast = 0.817, Connect. = 0.795 for dens.mod. cycle 6 = 0.300, Contrast = 0.824, Connect. = 0.796 for dens.mod. cycle 7 = 0.300, Contrast = 0.828, Connect. = 0.797 for dens.mod. cycle 8 = 0.300, Contrast = 0.832, Connect. = 0.797 for dens.mod. cycle 9 = 0.300, Contrast = 0.832, Connect. = 0.798 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 805 peaks > 0.5 sigma used to seed fragment search Space for about 238 unique residues taking solvent into account 166 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 33 52.650 2.232 0.848 0.925 0.969 0.875 CA 1.634 B: 25 40.978 2.240 0.627 0.926 1.000 0.875 CB 1.609 C: 30 61.051 2.388 0.892 0.945 0.966 0.690 CA 1.799 31 residues pruned to eliminate duplicates D: 31 44.372 2.180 0.838 0.871 1.000 0.733 CB 1.475 E: 32 59.486 2.329 0.931 0.933 1.000 0.839 CA 1.658 32 residues pruned to eliminate duplicates F: 27 46.349 2.206 0.863 0.961 1.000 0.692 CB 1.514 25 residues pruned to eliminate duplicates G: 27 38.948 2.185 0.574 0.947 1.000 0.846 CB 1.534 27 residues pruned to eliminate duplicates H: 26 44.331 2.233 0.742 0.959 1.000 0.880 CB 1.562 26 residues pruned to eliminate duplicates I: 33 60.071 2.276 0.899 0.929 0.969 0.531 CA 1.774 32 residues pruned to eliminate duplicates J: 26 46.980 2.251 0.851 0.966 1.000 0.760 CB 1.539 26 residues pruned to eliminate duplicates K: 32 57.761 2.335 0.899 0.927 0.935 0.806 CA 1.752 32 residues pruned to eliminate duplicates L: 24 40.158 2.236 0.693 0.928 0.957 0.739 CB 1.619 24 residues pruned to eliminate duplicates M: 33 60.771 2.266 0.893 0.941 1.000 0.688 CA 1.738 33 residues pruned to eliminate duplicates N: 32 57.954 2.321 0.846 0.922 1.000 0.839 CA 1.709 33 residues pruned to eliminate duplicates O: 32 64.896 2.313 1.005 0.937 1.000 0.645 CB 1.750 32 residues pruned to eliminate duplicates P: 31 45.073 2.181 1.006 0.886 0.933 0.467 CB 1.454 33 residues pruned to eliminate duplicates Q: 14 25.114 2.221 0.957 0.753 0.846 0.615 CB 1.512 14 residues pruned to eliminate duplicates R: 32 61.402 2.334 0.864 0.938 1.000 0.839 CA 1.763 32 residues pruned to eliminate duplicates S: 32 64.156 2.325 1.027 0.941 1.000 0.903 CA 1.697 32 residues pruned to eliminate duplicates T: 21 22.248 2.041 0.508 0.678 0.900 0.550 CB 1.524 5 residues pruned to eliminate duplicates U: 27 56.696 2.213 1.185 0.966 1.000 0.846 CB 1.568 27 residues pruned to eliminate duplicates V: 30 45.200 2.204 0.895 0.892 1.000 0.690 CB 1.444 30 residues pruned to eliminate duplicates W: 31 63.120 2.366 0.940 0.945 0.967 0.733 CA 1.798 31 residues pruned to eliminate duplicates X: 26 40.977 2.209 0.727 0.926 1.000 0.760 CB 1.506 26 residues pruned to eliminate duplicates Y: 33 58.450 2.261 0.949 0.930 0.969 0.812 CA 1.693 33 residues pruned to eliminate duplicates Z: 31 64.949 2.361 0.994 0.927 1.000 0.733 CA 1.765 31 residues pruned to eliminate duplicates Z: 28 48.521 2.212 0.976 0.952 1.000 0.704 CB 1.472 Z: 29 47.119 2.160 0.970 0.954 1.000 0.750 CB 1.439 29 residues pruned to eliminate duplicates Z: 28 34.208 2.238 0.415 0.933 1.000 0.889 CA 1.451 28 residues pruned to eliminate duplicates Z: 32 64.079 2.338 1.018 0.942 0.968 0.871 CA 1.748 32 residues pruned to eliminate duplicates Z: 26 45.084 2.187 1.061 0.895 1.000 0.720 CB 1.434 26 residues pruned to eliminate duplicates Z: 26 39.863 2.219 0.589 0.950 1.000 0.880 CB 1.559 26 residues pruned to eliminate duplicates Z: 29 39.193 2.138 0.637 0.939 1.000 0.857 CB 1.470 29 residues pruned to eliminate duplicates Z: 30 48.508 2.249 1.159 0.901 0.966 0.552 CB 1.371 30 residues pruned to eliminate duplicates Z: 31 45.647 2.227 0.914 0.894 0.967 0.533 CB 1.451 31 residues pruned to eliminate duplicates Z: 25 37.583 2.183 0.881 0.945 0.958 0.583 CB 1.349 25 residues pruned to eliminate duplicates Z: 27 42.118 2.201 0.640 0.963 1.000 0.962 CB 1.564 27 residues pruned to eliminate duplicates Z: 25 40.934 2.260 0.625 0.954 1.000 0.875 CB 1.564 25 residues pruned to eliminate duplicates Z: 32 63.668 2.325 1.033 0.943 0.968 0.613 CB 1.732 32 residues pruned to eliminate duplicates Z: 33 55.770 2.266 0.849 0.927 0.969 0.750 CA 1.703 33 residues pruned to eliminate duplicates Z: 28 41.388 2.201 0.765 0.917 0.963 0.667 CB 1.503 28 residues pruned to eliminate duplicates Z: 28 36.628 2.190 0.620 0.932 0.963 0.889 CB 1.440 28 residues pruned to eliminate duplicates Z: 31 62.483 2.299 1.034 0.941 0.967 0.600 CB 1.752 31 residues pruned to eliminate duplicates Z: 32 70.175 2.339 1.131 0.954 0.968 0.774 CB 1.797 32 residues pruned to eliminate duplicates Z: 29 49.061 2.159 0.989 0.928 1.000 0.714 CB 1.512 28 residues pruned to eliminate duplicates Z: 32 54.256 2.329 0.757 0.921 0.968 0.742 CA 1.731 32 residues pruned to eliminate duplicates Z: 30 38.397 2.241 0.578 0.889 0.966 0.828 CB 1.504 30 residues pruned to eliminate duplicates Z: 27 48.280 2.315 1.029 0.953 0.923 0.615 CB 1.503 27 residues pruned to eliminate duplicates Z: 24 43.572 2.146 1.114 0.949 1.000 0.739 CB 1.382 24 residues pruned to eliminate duplicates Z: 26 49.117 2.203 1.103 0.949 0.960 0.600 CB 1.524 26 residues pruned to eliminate duplicates Z: 28 35.262 2.172 0.466 0.933 1.000 0.926 CB 1.487 28 residues pruned to eliminate duplicates Z: 6 12.094 2.217 0.132 0.673 1.000 0.600 CA 1.837 6 residues pruned to eliminate duplicates Z: 29 47.533 2.279 1.053 0.922 0.964 0.607 CB 1.400 29 residues pruned to eliminate duplicates Z: 13 19.527 2.192 0.431 0.897 1.000 0.917 CA 1.286 13 residues pruned to eliminate duplicates Z: 9 10.161 1.851 0.300 0.585 0.875 0.625 CA 1.573 9 residues pruned to eliminate duplicates Z: 29 31.828 2.205 0.351 0.928 0.964 0.857 CB 1.465 29 residues pruned to eliminate duplicates Z: 27 48.456 2.186 0.973 0.943 1.000 0.654 CB 1.526 27 residues pruned to eliminate duplicates Z: 76 78.960 2.298 0.892 0.807 0.987 0.640 CB 1.626 76 residues pruned to eliminate duplicates Z: 30 38.151 2.081 0.565 0.930 1.000 0.897 CB 1.520 30 residues pruned to eliminate duplicates Z: 26 37.393 2.222 0.462 0.948 1.000 0.960 CB 1.589 26 residues pruned to eliminate duplicates Z: 31 73.846 2.387 1.202 0.952 0.967 0.400 CB 1.827 31 residues pruned to eliminate duplicates Z: 30 44.103 2.188 1.053 0.872 0.897 0.379 CB 1.482 30 residues pruned to eliminate duplicates Z: 30 44.234 2.223 0.755 0.911 1.000 0.724 CB 1.492 30 residues pruned to eliminate duplicates Z: 31 57.343 2.303 0.924 0.921 0.967 0.733 CA 1.720 31 residues pruned to eliminate duplicates Z: 28 41.301 2.202 0.813 0.934 0.926 0.778 CB 1.500 28 residues pruned to eliminate duplicates Z: 72 78.471 2.307 0.943 0.815 0.986 0.521 CB 1.602 72 residues pruned to eliminate duplicates Z: 30 46.234 2.151 0.775 0.943 1.000 0.759 CB 1.559 30 residues pruned to eliminate duplicates Z: 32 53.008 2.309 0.672 0.935 1.000 0.935 CA 1.718 32 residues pruned to eliminate duplicates Z: 31 43.812 2.217 0.926 0.875 0.967 0.700 CB 1.410 31 residues pruned to eliminate duplicates Z: 26 32.242 2.167 0.405 0.937 1.000 1.000 CB 1.475 26 residues pruned to eliminate duplicates Z: 31 69.356 2.389 1.081 0.926 0.967 0.567 CA 1.848 31 residues pruned to eliminate duplicates Z: 27 35.665 2.169 0.467 0.942 1.000 1.000 CA 1.524 27 residues pruned to eliminate duplicates Z: 6 8.137 1.659 0.784 0.608 0.800 0.800 O 1.387 6 residues pruned to eliminate duplicates Z: 29 48.658 2.303 0.935 0.919 1.000 0.536 CB 1.454 29 residues pruned to eliminate duplicates Z: 30 49.230 2.216 1.078 0.880 1.000 0.379 CB 1.439 30 residues pruned to eliminate duplicates Z: 32 57.078 2.303 0.830 0.934 1.000 0.839 CA 1.696 32 residues pruned to eliminate duplicates Z: 27 49.254 2.182 1.122 0.963 0.962 0.577 CB 1.483 27 residues pruned to eliminate duplicates Z: 26 36.238 2.204 0.484 0.933 1.000 0.840 CB 1.546 26 residues pruned to eliminate duplicates Z: 25 39.569 2.223 0.676 0.942 1.000 1.000 CB 1.503 25 residues pruned to eliminate duplicates Z: 30 42.430 2.282 0.750 0.896 0.966 0.862 CB 1.465 30 residues pruned to eliminate duplicates Z: 32 62.540 2.329 1.053 0.940 0.935 0.548 CB 1.745 32 residues pruned to eliminate duplicates Z: 31 63.498 2.322 0.968 0.948 0.967 0.667 CA 1.812 31 residues pruned to eliminate duplicates Z: 28 48.660 2.207 1.006 0.960 1.000 0.778 CB 1.449 28 residues pruned to eliminate duplicates Z: 30 37.490 2.103 0.626 0.925 0.966 0.862 CB 1.479 29 residues pruned to eliminate duplicates Z: 26 50.657 2.215 0.992 0.968 1.000 0.600 CB 1.564 26 residues pruned to eliminate duplicates Z: 29 44.084 2.133 0.838 0.926 1.000 0.857 CB 1.491 29 residues pruned to eliminate duplicates Z: 30 59.129 2.340 0.956 0.940 0.966 0.897 CA 1.725 30 residues pruned to eliminate duplicates Z: 23 49.323 2.310 0.886 0.949 0.955 0.682 CA 1.746 23 residues pruned to eliminate duplicates Z: 105 85.163 2.239 1.017 0.814 0.913 0.558 CB 1.541 108 residues pruned to eliminate duplicates Z: 19 37.059 2.273 0.740 0.950 1.000 0.944 CB 1.523 19 residues pruned to eliminate duplicates Z: 14 34.724 2.382 0.725 0.951 1.000 0.923 CA 1.616 14 residues pruned to eliminate duplicates Z: 30 42.215 2.195 0.758 0.902 1.000 0.655 CB 1.449 30 residues pruned to eliminate duplicates Z: 32 63.126 2.329 1.024 0.944 0.968 0.452 CB 1.722 32 residues pruned to eliminate duplicates Z: 33 65.020 2.261 1.047 0.927 1.000 0.500 CA 1.741 33 residues pruned to eliminate duplicates Z: 32 59.774 2.296 0.923 0.936 1.000 0.806 CA 1.694 32 residues pruned to eliminate duplicates Z: 31 52.992 2.294 0.829 0.920 0.967 0.900 CA 1.680 31 residues pruned to eliminate duplicates Z: 31 43.419 2.194 0.970 0.868 0.967 0.467 CB 1.387 31 residues pruned to eliminate duplicates Z: 31 32.505 2.163 0.378 0.903 0.967 0.767 CA 1.469 31 residues pruned to eliminate duplicates Z: 32 43.549 2.114 1.042 0.854 1.000 0.387 CB 1.338 32 residues pruned to eliminate duplicates Z: 27 34.935 2.143 0.452 0.947 1.000 0.846 CB 1.522 27 residues pruned to eliminate duplicates Z: 21 18.914 2.022 0.434 0.595 0.900 0.450 CB 1.479 21 residues pruned to eliminate duplicates Z: 27 39.388 2.180 0.538 0.957 1.000 0.962 CB 1.582 27 residues pruned to eliminate duplicates Z: 33 36.579 2.139 0.652 0.838 0.906 0.562 CB 1.509 33 residues pruned to eliminate duplicates Z: 29 41.949 2.160 0.660 0.947 1.000 0.893 CB 1.528 29 residues pruned to eliminate duplicates Z: 104 87.142 2.252 0.959 0.817 0.951 0.524 CB 1.553 104 residues pruned to eliminate duplicates Z: 26 50.976 2.225 0.976 0.955 1.000 0.880 CB 1.595 26 residues pruned to eliminate duplicates Z: 31 66.308 2.360 1.021 0.951 0.967 0.567 CB 1.810 31 residues pruned to eliminate duplicates Z: 28 41.984 2.166 1.020 0.948 0.926 0.370 CB 1.377 28 residues pruned to eliminate duplicates Z: 7 10.253 1.692 0.427 0.825 1.000 0.833 CA 1.309 7 residues pruned to eliminate duplicates Z: 81 75.517 2.222 0.937 0.836 0.963 0.450 CB 1.526 81 residues pruned to eliminate duplicates Z: 16 22.908 2.033 0.524 0.670 1.000 0.533 CB 1.632 17 residues pruned to eliminate duplicates Z: 25 33.051 2.153 0.444 0.954 1.000 0.958 CB 1.492 25 residues pruned to eliminate duplicates Z: 22 34.271 2.261 0.628 0.910 0.952 0.905 CB 1.513 22 residues pruned to eliminate duplicates Z: 28 44.103 2.217 1.030 0.934 0.926 0.556 CB 1.420 28 residues pruned to eliminate duplicates Z: 26 35.886 2.125 0.646 0.936 1.000 0.880 CB 1.430 26 residues pruned to eliminate duplicates Z: 30 46.648 2.126 1.060 0.939 0.966 0.517 CB 1.424 30 residues pruned to eliminate duplicates Z: 12 24.005 2.405 0.673 0.850 0.909 0.818 CA 1.466 12 residues pruned to eliminate duplicates Z: 29 51.298 2.146 1.199 0.930 0.964 0.643 CB 1.490 29 residues pruned to eliminate duplicates Z: 30 51.279 2.117 1.116 0.960 1.000 0.483 CB 1.456 30 residues pruned to eliminate duplicates Z: 62 72.935 2.323 0.736 0.878 1.000 0.754 CA 1.681 62 residues pruned to eliminate duplicates Z: 27 46.660 2.189 0.945 0.956 0.962 0.769 CB 1.535 27 residues pruned to eliminate duplicates Z: 30 50.025 2.138 1.041 0.952 1.000 0.793 CB 1.466 30 residues pruned to eliminate duplicates Z: 25 53.455 2.257 1.181 0.959 1.000 0.708 CB 1.519 25 residues pruned to eliminate duplicates Z: 45 48.696 2.236 0.855 0.771 0.932 0.614 CB 1.495 45 residues pruned to eliminate duplicates Z: 57 79.083 2.373 0.876 0.884 1.000 0.839 CA 1.715 57 residues pruned to eliminate duplicates Z: 28 39.238 2.184 0.959 0.763 0.889 0.556 CA 1.571 28 residues pruned to eliminate duplicates Z: 30 47.839 2.243 1.038 0.901 1.000 0.586 CB 1.387 30 residues pruned to eliminate duplicates Z: 27 38.091 2.147 0.724 0.941 1.000 0.885 CB 1.401 27 residues pruned to eliminate duplicates Z: 31 49.899 2.263 0.920 0.880 1.000 0.700 CB 1.519 31 residues pruned to eliminate duplicates Z: 11 2.148 1.365 0.481 0.150 0.600 0.400 CB 0.862 Z: 31 42.487 2.259 0.770 0.720 1.000 0.733 CB 1.590 31 residues pruned to eliminate duplicates Z: 30 49.416 2.244 0.975 0.872 1.000 0.517 CB 1.509 30 residues pruned to eliminate duplicates Z: 28 32.717 2.159 0.432 0.858 0.963 0.889 CB 1.557 28 residues pruned to eliminate duplicates Z: 58 61.048 2.245 0.985 0.797 0.877 0.491 CB 1.595 54 residues pruned to eliminate duplicates Z: 30 44.268 2.112 0.986 0.924 0.966 0.414 CB 1.425 30 residues pruned to eliminate duplicates Z: 80 78.908 2.253 0.895 0.819 0.975 0.494 CB 1.618 80 residues pruned to eliminate duplicates Z: 108 90.823 2.231 1.010 0.822 0.953 0.514 CB 1.554 104 residues pruned to eliminate duplicates Z: 8 13.840 2.097 0.362 0.797 1.000 0.571 CA 1.412 8 residues pruned to eliminate duplicates Z: 20 22.920 1.939 0.597 0.774 0.947 0.737 CA 1.407 20 residues pruned to eliminate duplicates Z: 16 27.814 2.015 0.815 0.799 1.000 0.467 CA 1.511 16 residues pruned to eliminate duplicates Z: 29 42.753 2.149 0.977 0.954 0.964 0.536 CB 1.357 29 residues pruned to eliminate duplicates Z: 49 36.449 1.995 0.639 0.767 0.958 0.833 CB 1.326 79 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 63 54.491 2.139 0.640 0.844 1.000 0.871 CB 1.468 64 residues pruned to eliminate duplicates Z: 30 41.519 2.147 0.823 0.880 1.000 0.759 CB 1.428 30 residues pruned to eliminate duplicates Z: 31 32.987 2.102 0.447 0.892 0.967 0.900 CB 1.471 31 residues pruned to eliminate duplicates Z: 74 81.378 2.323 0.932 0.844 0.945 0.589 CB 1.671 74 residues pruned to eliminate duplicates Z: 100 83.384 2.265 0.881 0.818 0.949 0.596 CB 1.572 100 residues pruned to eliminate duplicates Z: 79 91.403 2.347 1.035 0.849 0.974 0.679 CB 1.648 81 residues pruned to eliminate duplicates Z: 31 68.072 2.381 1.089 0.932 0.967 0.600 CA 1.806 31 residues pruned to eliminate duplicates Z: 63 75.888 2.344 0.801 0.860 0.984 0.629 CB 1.705 63 residues pruned to eliminate duplicates Z: 91 83.830 2.257 0.932 0.836 0.967 0.500 CB 1.569 86 residues pruned to eliminate duplicates Z: 23 36.269 2.191 0.725 0.857 1.000 0.682 CB 1.507 23 residues pruned to eliminate duplicates Z: 53 76.829 2.358 1.022 0.869 0.962 0.596 CB 1.698 53 residues pruned to eliminate duplicates Z: 91 79.119 2.236 0.897 0.834 0.967 0.456 CB 1.524 91 residues pruned to eliminate duplicates Z: 23 41.917 2.373 0.708 0.902 1.000 0.773 CB 1.572 23 residues pruned to eliminate duplicates Z: 26 40.427 2.350 0.538 0.915 0.960 0.800 CB 1.647 26 residues pruned to eliminate duplicates Z: 102 61.294 2.157 0.568 0.791 0.960 0.713 CB 1.454 63 residues pruned to eliminate duplicates Z: 28 36.632 2.255 0.474 0.936 1.000 0.778 CB 1.477 31 residues pruned to eliminate duplicates Z: 30 36.672 2.232 0.421 0.903 1.000 0.793 CB 1.531 30 residues pruned to eliminate duplicates Z: 30 36.158 2.238 0.467 0.873 0.966 0.724 CA 1.543 30 residues pruned to eliminate duplicates Z: 72 83.059 2.320 0.998 0.835 0.986 0.465 CB 1.615 13 residues pruned to eliminate duplicates Z: 28 39.225 2.254 0.574 0.934 1.000 0.741 CB 1.483 28 residues pruned to eliminate duplicates Z: 94 83.430 2.284 0.926 0.829 0.946 0.613 CB 1.563 94 residues pruned to eliminate duplicates Z: 23 41.044 2.361 0.630 0.906 1.000 0.636 CB 1.618 23 residues pruned to eliminate duplicates Z: 53 36.550 2.111 0.454 0.767 0.923 0.673 CB 1.411 53 residues pruned to eliminate duplicates Z: 24 37.342 2.315 0.663 0.863 0.957 0.739 CB 1.551 24 residues pruned to eliminate duplicates Z: 77 68.464 2.269 0.813 0.807 0.908 0.539 CB 1.609 77 residues pruned to eliminate duplicates Z: 48 45.464 2.211 0.671 0.745 0.936 0.553 CB 1.541 48 residues pruned to eliminate duplicates Z: 79 74.811 2.265 0.824 0.812 0.974 0.590 CB 1.604 79 residues pruned to eliminate duplicates Z: 89 90.728 2.290 1.022 0.852 0.966 0.659 CB 1.600 89 residues pruned to eliminate duplicates Z: 74 77.488 2.259 1.010 0.789 0.986 0.493 CB 1.572 74 residues pruned to eliminate duplicates Z: 105 89.210 2.259 0.963 0.811 0.952 0.519 CB 1.581 105 residues pruned to eliminate duplicates Z: 61 84.086 2.353 1.096 0.895 0.967 0.617 CB 1.633 61 residues pruned to eliminate duplicates Z: 30 53.189 2.299 1.094 0.879 1.000 0.621 CB 1.488 30 residues pruned to eliminate duplicates Z: 41 49.838 2.251 0.954 0.764 0.950 0.550 CB 1.492 41 residues pruned to eliminate duplicates Z: 79 82.416 2.267 0.999 0.819 0.987 0.513 CB 1.581 79 residues pruned to eliminate duplicates Z: 89 61.127 2.146 0.799 0.770 0.932 0.670 CB 1.426 89 residues pruned to eliminate duplicates Z: 51 45.579 2.128 0.780 0.729 0.960 0.520 CB 1.442 51 residues pruned to eliminate duplicates Z: 24 13.634 1.905 0.355 0.502 0.826 0.391 CB 1.330 24 residues pruned to eliminate duplicates Z: 33 43.227 2.248 0.866 0.797 0.969 0.531 CB 1.450 33 residues pruned to eliminate duplicates Z: 49 45.425 2.161 0.794 0.726 0.938 0.438 CB 1.471 49 residues pruned to eliminate duplicates Z: 45 48.901 2.239 0.887 0.750 0.932 0.523 CB 1.498 45 residues pruned to eliminate duplicates Z: 47 29.510 2.009 0.411 0.699 0.913 0.609 CB 1.403 47 residues pruned to eliminate duplicates Z: 99 83.066 2.239 0.966 0.811 0.929 0.469 CB 1.566 99 residues pruned to eliminate duplicates Z: 46 51.919 2.209 0.840 0.782 0.978 0.533 CB 1.519 46 residues pruned to eliminate duplicates Z: 103 91.599 2.291 0.977 0.809 0.961 0.598 CB 1.592 103 residues pruned to eliminate duplicates Z: 105 91.505 2.255 0.981 0.822 0.971 0.529 CB 1.564 103 residues pruned to eliminate duplicates Z: 9 10.338 1.785 0.378 0.631 0.875 0.375 CA 1.502 9 residues pruned to eliminate duplicates Z: 100 73.134 2.175 0.986 0.777 0.909 0.444 CB 1.466 100 residues pruned to eliminate duplicates Z: 106 93.315 2.265 0.988 0.831 0.971 0.581 CB 1.564 106 residues pruned to eliminate duplicates Z: 132 85.883 2.198 0.844 0.819 0.916 0.557 CB 1.532 132 residues pruned to eliminate duplicates Z: 22 19.654 1.970 0.648 0.604 0.810 0.714 CB 1.478 22 residues pruned to eliminate duplicates Z: 50 52.538 2.156 0.850 0.822 0.959 0.592 CB 1.484 50 residues pruned to eliminate duplicates Z: 47 54.134 2.228 0.829 0.817 0.978 0.543 CB 1.521 47 residues pruned to eliminate duplicates Z: 51 50.880 2.145 0.812 0.804 0.960 0.560 CB 1.478 51 residues pruned to eliminate duplicates Z: 99 89.172 2.251 0.969 0.809 0.969 0.561 CB 1.601 99 residues pruned to eliminate duplicates Z: 131 93.722 2.230 0.874 0.836 0.969 0.585 CB 1.519 131 residues pruned to eliminate duplicates Z: 73 51.166 2.105 0.760 0.732 0.944 0.750 CB 1.398 73 residues pruned to eliminate duplicates Z: 136 91.842 2.196 0.848 0.823 0.978 0.726 CB 1.506 136 residues pruned to eliminate duplicates Z: 41 35.470 2.111 0.730 0.757 0.950 0.825 CB 1.286 41 residues pruned to eliminate duplicates Z: 53 51.131 2.182 0.649 0.858 1.000 0.827 CB 1.451 53 residues pruned to eliminate duplicates Z: 55 46.843 2.163 0.665 0.838 0.926 0.815 CB 1.429 55 residues pruned to eliminate duplicates Z: 28 40.844 2.215 0.617 0.894 1.000 0.852 CB 1.574 28 residues pruned to eliminate duplicates Z: 30 38.325 2.160 0.665 0.863 0.966 0.862 CB 1.504 30 residues pruned to eliminate duplicates Z: 57 49.372 2.164 0.627 0.838 0.964 0.893 CB 1.453 57 residues pruned to eliminate duplicates Z: 28 37.941 2.218 0.556 0.892 0.963 0.889 CB 1.579 28 residues pruned to eliminate duplicates Z: 46 43.676 2.173 0.664 0.799 0.933 0.844 CB 1.485 46 residues pruned to eliminate duplicates Z: 64 54.558 2.129 0.681 0.846 0.984 0.857 CB 1.450 64 residues pruned to eliminate duplicates Z: 38 40.893 2.164 0.715 0.773 0.973 0.865 CB 1.463 38 residues pruned to eliminate duplicates Z: 61 56.055 2.162 0.762 0.838 0.967 0.850 CB 1.469 61 residues pruned to eliminate duplicates Z: 29 40.525 2.190 0.759 0.858 0.964 0.964 CB 1.517 29 residues pruned to eliminate duplicates Z: 30 37.866 2.130 0.698 0.846 0.966 0.828 CB 1.496 30 residues pruned to eliminate duplicates Z: 84 86.723 2.269 0.895 0.857 1.000 0.771 CB 1.632 84 residues pruned to eliminate duplicates Z: 29 47.470 2.189 0.961 0.854 1.000 0.786 CB 1.544 29 residues pruned to eliminate duplicates Z: 27 45.590 2.225 0.944 0.830 1.000 0.692 CB 1.554 27 residues pruned to eliminate duplicates Z: 104 86.796 2.266 0.918 0.799 0.951 0.670 CB 1.592 104 residues pruned to eliminate duplicates Z: 81 90.811 2.318 1.022 0.841 0.975 0.738 CB 1.657 81 residues pruned to eliminate duplicates Z: 108 84.188 2.232 0.851 0.804 0.963 0.645 CB 1.569 108 residues pruned to eliminate duplicates Z: 106 82.118 2.252 0.806 0.808 0.943 0.657 CB 1.598 106 residues pruned to eliminate duplicates Z: 104 79.761 2.273 0.742 0.806 0.942 0.670 CB 1.614 104 residues pruned to eliminate duplicates Z: 90 83.270 2.290 0.887 0.840 0.944 0.730 CB 1.615 90 residues pruned to eliminate duplicates Z: 104 84.753 2.264 0.858 0.805 0.951 0.689 CB 1.598 104 residues pruned to eliminate duplicates Z: 88 85.439 2.297 0.899 0.855 0.966 0.690 CB 1.605 88 residues pruned to eliminate duplicates Z: 137 85.577 2.186 0.698 0.815 0.971 0.757 CB 1.549 91 residues pruned to eliminate duplicates Z: 32 61.948 2.328 0.914 0.935 1.000 0.806 CA 1.741 32 residues pruned to eliminate duplicates Z: 90 85.150 2.262 0.884 0.845 0.989 0.652 CB 1.592 90 residues pruned to eliminate duplicates Z: 100 80.541 2.256 0.807 0.818 0.949 0.717 CB 1.587 100 residues pruned to eliminate duplicates Z: 101 84.355 2.260 0.894 0.811 0.960 0.630 CB 1.566 101 residues pruned to eliminate duplicates Z: 65 68.321 2.296 0.733 0.836 0.969 0.688 CB 1.658 65 residues pruned to eliminate duplicates Z: 91 83.915 2.281 0.834 0.827 0.989 0.611 CB 1.611 92 residues pruned to eliminate duplicates Z: 31 55.639 2.362 0.725 0.930 0.967 0.533 CA 1.803 31 residues pruned to eliminate duplicates Z: 47 68.963 2.330 0.957 0.817 0.978 0.457 CB 1.731 47 residues pruned to eliminate duplicates Z: 62 77.039 2.325 0.928 0.861 0.967 0.525 CB 1.671 62 residues pruned to eliminate duplicates Z: 104 86.055 2.276 0.843 0.803 0.961 0.660 CB 1.615 104 residues pruned to eliminate duplicates Z: 98 81.101 2.280 0.852 0.807 0.928 0.588 CB 1.608 98 residues pruned to eliminate duplicates Z: 108 82.140 2.218 0.825 0.815 0.963 0.533 CB 1.551 108 residues pruned to eliminate duplicates Z: 75 68.836 2.258 0.771 0.795 0.973 0.581 CB 1.588 75 residues pruned to eliminate duplicates Z: 55 72.592 2.326 0.930 0.863 0.963 0.593 CB 1.676 55 residues pruned to eliminate duplicates Z: 91 83.630 2.273 0.945 0.844 0.933 0.578 CB 1.590 91 residues pruned to eliminate duplicates Z: 71 78.783 2.317 1.032 0.822 0.929 0.514 CB 1.629 71 residues pruned to eliminate duplicates Z: 100 83.565 2.259 0.821 0.799 0.990 0.566 CB 1.588 100 residues pruned to eliminate duplicates Z: 60 41.769 2.023 0.666 0.711 0.932 0.678 CB 1.429 60 residues pruned to eliminate duplicates Z: 63 56.263 2.121 0.855 0.822 0.968 0.694 CB 1.420 63 residues pruned to eliminate duplicates Z: 60 51.739 2.136 0.824 0.794 0.932 0.559 CB 1.433 60 residues pruned to eliminate duplicates Z: 29 35.060 2.119 0.880 0.725 0.964 0.786 CB 1.408 29 residues pruned to eliminate duplicates Z: 61 49.230 2.105 0.831 0.783 0.917 0.600 CB 1.402 61 residues pruned to eliminate duplicates Z: 60 51.883 2.115 0.834 0.818 0.932 0.525 CB 1.418 60 residues pruned to eliminate duplicates Z: 59 53.604 2.116 0.849 0.802 0.966 0.690 CB 1.431 59 residues pruned to eliminate duplicates Z: 58 54.008 2.157 0.851 0.798 0.965 0.614 CB 1.431 58 residues pruned to eliminate duplicates Z: 59 50.766 2.137 0.824 0.799 0.931 0.690 CB 1.414 59 residues pruned to eliminate duplicates Z: 64 54.774 2.096 0.849 0.830 0.968 0.571 CB 1.383 64 residues pruned to eliminate duplicates Z: 32 36.709 2.140 0.689 0.798 1.000 0.710 CB 1.405 32 residues pruned to eliminate duplicates Z: 35 36.584 2.069 0.764 0.770 0.941 0.647 CB 1.438 39 residues pruned to eliminate duplicates Z: 28 39.694 2.195 0.740 0.946 0.963 0.593 CB 1.436 28 residues pruned to eliminate duplicates Z: 38 34.531 1.997 0.737 0.760 0.973 0.649 CB 1.335 38 residues pruned to eliminate duplicates Z: 33 39.681 2.113 0.925 0.811 0.969 0.781 CB 1.358 34 residues pruned to eliminate duplicates Z: 21 46.067 2.210 1.017 0.935 1.000 0.750 CB 1.610 21 residues pruned to eliminate duplicates Z: 19 31.886 2.090 0.763 0.915 0.944 0.667 CA 1.527 19 residues pruned to eliminate duplicates Z: 33 37.568 2.084 0.995 0.799 0.938 0.469 CB 1.311 32 residues pruned to eliminate duplicates Z: 29 43.869 2.113 1.169 0.942 0.929 0.357 CB 1.351 30 residues pruned to eliminate duplicates Z: 30 47.525 2.098 1.131 0.917 0.966 0.448 CB 1.443 30 residues pruned to eliminate duplicates Z: 56 46.962 2.072 0.848 0.789 0.945 0.473 CB 1.357 56 residues pruned to eliminate duplicates Z: 60 63.897 2.158 1.104 0.843 0.966 0.610 CB 1.412 60 residues pruned to eliminate duplicates Z: 54 52.705 2.130 1.078 0.776 0.943 0.453 CB 1.358 54 residues pruned to eliminate duplicates Z: 33 42.177 2.104 1.089 0.797 0.969 0.406 CB 1.350 33 residues pruned to eliminate duplicates Z: 32 39.701 2.101 1.013 0.826 0.935 0.452 CB 1.359 32 residues pruned to eliminate duplicates Z: 59 61.734 2.153 0.999 0.846 1.000 0.483 CB 1.399 59 residues pruned to eliminate duplicates Z: 62 56.758 2.087 0.974 0.814 0.967 0.607 CB 1.388 62 residues pruned to eliminate duplicates Z: 61 57.686 2.097 1.052 0.837 0.933 0.567 CB 1.387 61 residues pruned to eliminate duplicates 133 residues left after pruning, divided into chains as follows: A: 6 B: 98 C: 29 CC for partial structure against native data = 41.28 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.538, Connect. = 0.721 for dens.mod. cycle 1 = 0.300, Contrast = 0.628, Connect. = 0.754 for dens.mod. cycle 2 = 0.300, Contrast = 0.763, Connect. = 0.787 for dens.mod. cycle 3 = 0.300, Contrast = 0.781, Connect. = 0.790 for dens.mod. cycle 4 = 0.300, Contrast = 0.801, Connect. = 0.793 for dens.mod. cycle 5 = 0.300, Contrast = 0.809, Connect. = 0.794 for dens.mod. cycle 6 = 0.300, Contrast = 0.818, Connect. = 0.796 for dens.mod. cycle 7 = 0.300, Contrast = 0.822, Connect. = 0.796 for dens.mod. cycle 8 = 0.300, Contrast = 0.826, Connect. = 0.796 for dens.mod. cycle 9 = 0.300, Contrast = 0.828, Connect. = 0.797 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 809 peaks > 0.5 sigma used to seed fragment search Space for about 238 unique residues taking solvent into account 163 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 32 52.176 2.323 0.659 0.925 1.000 0.871 CA 1.707 B: 33 58.876 2.261 0.945 0.948 1.000 0.844 CA 1.634 32 residues pruned to eliminate duplicates C: 27 39.524 2.161 0.650 0.947 1.000 0.808 CB 1.503 D: 25 39.872 2.194 0.854 0.834 1.000 0.708 CA 1.500 E: 30 41.731 2.234 0.783 0.879 0.966 0.724 CB 1.462 23 residues pruned to eliminate duplicates F: 31 63.562 2.359 1.045 0.952 0.967 0.700 CA 1.714 32 residues pruned to eliminate duplicates G: 26 48.608 2.235 0.848 0.963 1.000 0.760 CB 1.608 27 residues pruned to eliminate duplicates H: 31 35.493 2.148 0.535 0.877 1.000 0.700 CB 1.427 31 residues pruned to eliminate duplicates I: 33 63.071 2.275 1.030 0.941 0.969 0.688 CA 1.730 33 residues pruned to eliminate duplicates J: 27 40.895 2.172 0.746 0.957 0.962 0.769 CB 1.510 27 residues pruned to eliminate duplicates K: 33 59.307 2.277 0.996 0.915 0.969 0.812 CA 1.683 33 residues pruned to eliminate duplicates L: 33 54.699 2.254 0.855 0.922 0.969 0.812 CA 1.679 33 residues pruned to eliminate duplicates M: 33 59.633 2.279 0.931 0.934 0.969 0.781 CA 1.724 33 residues pruned to eliminate duplicates N: 27 42.832 2.181 0.762 0.958 1.000 0.769 CB 1.500 27 residues pruned to eliminate duplicates O: 27 42.942 2.169 0.705 0.965 1.000 0.808 CB 1.554 27 residues pruned to eliminate duplicates P: 26 43.528 2.237 0.683 0.964 1.000 0.760 CB 1.580 26 residues pruned to eliminate duplicates Q: 31 47.473 2.116 1.193 0.892 0.967 0.567 CB 1.389 28 residues pruned to eliminate duplicates R: 31 34.835 2.153 0.521 0.869 0.967 0.867 CB 1.467 31 residues pruned to eliminate duplicates S: 32 59.868 2.309 0.964 0.914 0.968 0.581 CA 1.733 33 residues pruned to eliminate duplicates T: 11 12.397 2.057 0.359 0.566 0.800 0.400 CA 1.644 U: 26 49.078 2.225 1.082 0.953 0.960 0.760 CB 1.519 26 residues pruned to eliminate duplicates V: 32 57.902 2.325 0.845 0.955 1.000 0.903 CA 1.667 31 residues pruned to eliminate duplicates W: 33 61.550 2.273 1.001 0.931 0.969 0.750 CA 1.726 33 residues pruned to eliminate duplicates X: 32 58.849 2.327 0.861 0.929 1.000 0.903 CA 1.708 32 residues pruned to eliminate duplicates Y: 27 45.168 2.164 0.965 0.959 0.962 0.538 CB 1.484 27 residues pruned to eliminate duplicates Z: 33 57.926 2.268 0.988 0.917 0.969 0.781 CA 1.654 33 residues pruned to eliminate duplicates Z: 31 47.582 2.168 1.030 0.907 0.967 0.567 CB 1.451 31 residues pruned to eliminate duplicates Z: 32 59.680 2.318 0.968 0.928 0.935 0.645 CA 1.759 32 residues pruned to eliminate duplicates Z: 32 55.451 2.323 0.805 0.937 0.968 0.871 CA 1.708 32 residues pruned to eliminate duplicates Z: 30 50.200 2.147 1.038 0.921 0.966 0.724 CB 1.553 Z: 32 58.341 2.337 0.908 0.927 0.968 0.903 CA 1.703 32 residues pruned to eliminate duplicates Z: 24 29.636 2.222 0.486 0.862 0.957 0.783 CB 1.437 24 residues pruned to eliminate duplicates Z: 33 68.126 2.269 1.118 0.938 1.000 0.625 CA 1.743 33 residues pruned to eliminate duplicates Z: 30 34.315 2.113 0.436 0.927 0.966 0.862 CA 1.525 30 residues pruned to eliminate duplicates Z: 29 41.076 2.154 0.700 0.914 0.964 0.893 CB 1.555 29 residues pruned to eliminate duplicates Z: 23 52.879 2.324 1.013 0.955 0.955 0.773 CA 1.736 23 residues pruned to eliminate duplicates Z: 33 53.364 2.247 0.804 0.922 0.969 0.750 CA 1.689 33 residues pruned to eliminate duplicates Z: 32 37.649 2.079 0.672 0.918 1.000 0.839 CB 1.372 32 residues pruned to eliminate duplicates Z: 33 55.148 2.262 0.870 0.928 1.000 0.875 CA 1.614 33 residues pruned to eliminate duplicates Z: 24 42.236 2.263 0.703 0.936 1.000 0.870 CA 1.592 24 residues pruned to eliminate duplicates Z: 12 7.926 1.645 0.083 0.621 1.000 0.636 N 1.196 7 residues pruned to eliminate duplicates Z: 33 59.884 2.250 0.956 0.929 0.969 0.594 CB 1.738 33 residues pruned to eliminate duplicates Z: 30 41.424 2.139 0.612 0.912 1.000 0.724 CB 1.579 30 residues pruned to eliminate duplicates Z: 32 55.136 2.320 0.835 0.936 0.968 0.839 CA 1.674 32 residues pruned to eliminate duplicates Z: 31 46.868 2.082 0.876 0.909 1.000 0.633 CB 1.554 31 residues pruned to eliminate duplicates Z: 31 57.606 2.357 0.967 0.926 0.900 0.633 CB 1.768 31 residues pruned to eliminate duplicates Z: 32 58.712 2.286 1.018 0.938 0.968 0.839 CA 1.642 32 residues pruned to eliminate duplicates Z: 18 33.255 2.344 0.412 0.951 1.000 0.941 CA 1.680 18 residues pruned to eliminate duplicates Z: 21 35.296 2.368 0.575 0.946 1.000 1.000 CB 1.463 21 residues pruned to eliminate duplicates Z: 78 74.122 2.263 0.889 0.804 0.948 0.481 CB 1.597 85 residues pruned to eliminate duplicates Z: 31 46.414 2.241 0.897 0.878 1.000 0.567 CB 1.447 31 residues pruned to eliminate duplicates Z: 33 39.568 2.175 0.685 0.858 0.969 0.688 CB 1.451 33 residues pruned to eliminate duplicates Z: 24 33.421 2.138 0.731 0.890 0.957 0.522 CB 1.416 24 residues pruned to eliminate duplicates Z: 33 41.766 2.139 0.889 0.900 0.969 0.531 CB 1.347 33 residues pruned to eliminate duplicates Z: 31 41.908 2.110 0.722 0.904 0.967 0.833 CB 1.553 31 residues pruned to eliminate duplicates Z: 33 56.924 2.266 0.968 0.910 0.938 0.469 CB 1.707 33 residues pruned to eliminate duplicates Z: 29 47.568 2.265 0.858 0.961 1.000 0.750 CB 1.463 29 residues pruned to eliminate duplicates Z: 8 10.670 1.884 0.754 0.537 0.857 0.571 CA 1.374 8 residues pruned to eliminate duplicates Z: 29 37.522 2.168 0.506 0.944 0.964 0.893 CB 1.560 29 residues pruned to eliminate duplicates Z: 26 54.747 2.251 1.054 0.956 1.000 0.720 CB 1.627 26 residues pruned to eliminate duplicates Z: 30 40.579 2.138 0.744 0.907 0.966 0.448 CB 1.488 30 residues pruned to eliminate duplicates Z: 33 63.890 2.276 1.070 0.936 0.969 0.656 CA 1.724 33 residues pruned to eliminate duplicates Z: 25 49.617 2.261 1.014 0.955 1.000 0.833 CB 1.529 25 residues pruned to eliminate duplicates Z: 74 66.550 2.229 0.936 0.802 0.918 0.438 CB 1.511 74 residues pruned to eliminate duplicates Z: 29 40.225 2.174 0.634 0.907 1.000 0.857 CB 1.521 29 residues pruned to eliminate duplicates Z: 31 46.048 2.234 0.939 0.878 0.967 0.633 CB 1.458 31 residues pruned to eliminate duplicates Z: 32 68.473 2.337 1.113 0.949 0.968 0.613 CA 1.776 32 residues pruned to eliminate duplicates Z: 23 44.220 2.252 0.905 0.915 0.909 0.273 CB 1.709 23 residues pruned to eliminate duplicates Z: 25 35.181 2.225 0.488 0.937 1.000 0.917 CB 1.510 25 residues pruned to eliminate duplicates Z: 30 31.028 2.172 0.361 0.888 0.966 0.931 CB 1.454 30 residues pruned to eliminate duplicates Z: 29 38.574 2.161 0.485 0.924 1.000 0.893 CB 1.594 29 residues pruned to eliminate duplicates Z: 29 49.884 2.201 1.021 0.926 0.964 0.571 CB 1.541 29 residues pruned to eliminate duplicates Z: 20 17.733 2.014 0.539 0.512 0.842 0.526 CB 1.540 20 residues pruned to eliminate duplicates Z: 29 40.751 2.165 0.772 0.926 0.929 0.643 CB 1.516 29 residues pruned to eliminate duplicates Z: 31 57.699 2.290 0.938 0.940 1.000 0.800 CA 1.648 31 residues pruned to eliminate duplicates Z: 26 34.312 2.155 0.422 0.948 1.000 0.960 CB 1.546 26 residues pruned to eliminate duplicates Z: 33 63.500 2.281 1.039 0.928 1.000 0.781 CA 1.690 32 residues pruned to eliminate duplicates Z: 29 45.377 2.192 0.874 0.947 0.964 0.464 CB 1.496 29 residues pruned to eliminate duplicates Z: 32 44.698 2.196 0.980 0.866 0.968 0.548 CB 1.397 32 residues pruned to eliminate duplicates Z: 29 41.199 2.194 0.562 0.937 1.000 0.786 CB 1.581 29 residues pruned to eliminate duplicates Z: 33 50.756 2.255 0.833 0.914 0.875 0.531 CA 1.755 33 residues pruned to eliminate duplicates Z: 25 45.142 2.281 0.984 0.877 1.000 0.708 CB 1.478 25 residues pruned to eliminate duplicates Z: 30 49.111 2.145 1.048 0.936 0.966 0.517 CB 1.498 30 residues pruned to eliminate duplicates Z: 26 27.697 2.178 0.141 0.949 1.000 0.960 CB 1.539 26 residues pruned to eliminate duplicates Z: 14 37.413 2.108 1.082 0.904 1.000 0.769 CB 1.684 14 residues pruned to eliminate duplicates Z: 22 24.517 2.028 0.593 0.680 0.952 0.571 CB 1.474 21 residues pruned to eliminate duplicates Z: 27 32.326 2.145 0.366 0.958 1.000 0.962 CB 1.483 27 residues pruned to eliminate duplicates Z: 31 39.768 2.082 0.629 0.924 1.000 0.767 CB 1.503 31 residues pruned to eliminate duplicates Z: 30 45.383 2.143 0.752 0.936 1.000 0.828 CB 1.563 30 residues pruned to eliminate duplicates Z: 30 52.221 2.358 0.877 0.927 0.966 0.897 CA 1.591 30 residues pruned to eliminate duplicates Z: 26 40.289 2.213 0.621 0.961 1.000 0.960 CB 1.537 26 residues pruned to eliminate duplicates Z: 30 51.421 2.110 1.204 0.885 1.000 0.586 CB 1.483 30 residues pruned to eliminate duplicates Z: 29 40.274 2.276 0.644 0.925 0.964 0.750 CB 1.480 29 residues pruned to eliminate duplicates Z: 25 35.119 2.198 0.434 0.957 1.000 1.000 CB 1.561 25 residues pruned to eliminate duplicates Z: 25 45.329 2.225 0.782 0.947 1.000 0.833 CB 1.612 25 residues pruned to eliminate duplicates Z: 138 93.505 2.190 0.857 0.817 0.978 0.693 CB 1.525 138 residues pruned to eliminate duplicates Z: 29 48.685 2.265 1.027 0.928 1.000 0.571 CB 1.404 29 residues pruned to eliminate duplicates Z: 31 43.273 2.219 0.885 0.884 1.000 0.733 CB 1.365 31 residues pruned to eliminate duplicates Z: 26 32.198 2.163 0.337 0.951 1.000 0.960 CB 1.536 26 residues pruned to eliminate duplicates Z: 6 8.321 2.005 0.251 0.797 0.800 0.400 CA 1.430 6 residues pruned to eliminate duplicates Z: 28 40.341 2.144 0.890 0.900 0.926 0.630 CB 1.478 28 residues pruned to eliminate duplicates Z: 8 7.448 2.055 0.350 0.621 0.714 0.429 CB 1.268 8 residues pruned to eliminate duplicates Z: 28 43.251 2.207 0.643 0.935 1.000 0.778 CB 1.599 28 residues pruned to eliminate duplicates Z: 29 38.988 2.159 0.833 0.924 0.929 0.571 CB 1.408 29 residues pruned to eliminate duplicates Z: 31 68.046 2.339 1.141 0.919 0.967 0.600 CA 1.808 31 residues pruned to eliminate duplicates Z: 30 38.869 2.128 0.521 0.933 1.000 0.897 CA 1.557 30 residues pruned to eliminate duplicates Z: 33 39.872 2.150 0.762 0.848 0.969 0.656 CB 1.425 33 residues pruned to eliminate duplicates Z: 32 53.160 2.277 0.765 0.947 1.000 0.839 CA 1.642 32 residues pruned to eliminate duplicates Z: 30 40.427 2.096 0.743 0.886 1.000 0.897 CB 1.483 30 residues pruned to eliminate duplicates Z: 106 68.327 2.153 0.695 0.802 0.962 0.705 CB 1.459 106 residues pruned to eliminate duplicates Z: 25 52.241 2.375 1.128 0.956 1.000 0.667 CB 1.449 25 residues pruned to eliminate duplicates Z: 30 44.396 2.165 0.848 0.905 0.966 0.517 CB 1.519 30 residues pruned to eliminate duplicates Z: 23 25.408 2.243 0.318 0.891 0.955 0.727 CB 1.381 23 residues pruned to eliminate duplicates Z: 27 52.523 2.194 1.137 0.954 1.000 0.654 CB 1.511 27 residues pruned to eliminate duplicates Z: 31 45.438 2.138 0.909 0.914 1.000 0.667 CB 1.438 31 residues pruned to eliminate duplicates Z: 26 46.645 2.223 0.896 0.952 0.960 0.680 CB 1.588 26 residues pruned to eliminate duplicates Z: 26 36.111 2.216 0.446 0.957 1.000 0.960 CA 1.546 26 residues pruned to eliminate duplicates Z: 29 49.145 2.157 0.996 0.948 1.000 0.714 CB 1.490 29 residues pruned to eliminate duplicates Z: 25 50.763 2.238 1.104 0.948 1.000 0.417 CB 1.520 25 residues pruned to eliminate duplicates Z: 29 35.320 2.146 0.420 0.926 1.000 0.929 CB 1.537 29 residues pruned to eliminate duplicates Z: 26 41.007 2.154 0.691 0.946 1.000 0.800 CB 1.558 26 residues pruned to eliminate duplicates Z: 30 34.938 2.051 0.840 0.867 0.862 0.483 CB 1.460 30 residues pruned to eliminate duplicates Z: 31 49.985 2.315 0.664 0.949 1.000 1.000 CA 1.635 31 residues pruned to eliminate duplicates Z: 32 39.917 2.149 0.715 0.879 1.000 0.742 CB 1.411 32 residues pruned to eliminate duplicates Z: 31 45.495 2.230 0.955 0.885 0.967 0.533 CB 1.422 31 residues pruned to eliminate duplicates Z: 32 32.331 2.156 0.411 0.901 0.968 0.871 CB 1.408 32 residues pruned to eliminate duplicates Z: 30 34.048 2.168 0.407 0.948 1.000 0.931 CA 1.432 30 residues pruned to eliminate duplicates Z: 40 51.495 2.233 0.909 0.828 0.974 0.667 CB 1.495 40 residues pruned to eliminate duplicates Z: 26 51.968 2.235 1.074 0.955 1.000 0.760 CB 1.541 26 residues pruned to eliminate duplicates Z: 55 71.293 2.368 0.769 0.888 1.000 0.907 CA 1.670 55 residues pruned to eliminate duplicates Z: 30 49.231 2.119 1.026 0.915 1.000 0.517 CB 1.505 30 residues pruned to eliminate duplicates Z: 28 49.543 2.229 1.067 0.956 0.963 0.667 CB 1.476 29 residues pruned to eliminate duplicates Z: 30 34.426 2.089 0.518 0.886 0.966 0.793 CA 1.506 30 residues pruned to eliminate duplicates Z: 26 55.014 2.235 1.180 0.959 1.000 0.600 CB 1.547 26 residues pruned to eliminate duplicates Z: 30 49.842 2.146 0.995 0.939 1.000 0.759 CB 1.502 30 residues pruned to eliminate duplicates Z: 23 35.295 2.160 0.854 0.952 1.000 0.545 CB 1.294 23 residues pruned to eliminate duplicates Z: 30 40.759 2.135 0.885 0.917 0.862 0.552 CB 1.540 30 residues pruned to eliminate duplicates Z: 80 80.419 2.260 0.961 0.841 0.949 0.544 CB 1.603 80 residues pruned to eliminate duplicates Z: 32 50.824 2.292 0.725 0.925 0.968 0.677 CA 1.674 32 residues pruned to eliminate duplicates Z: 7 2.405 1.616 -0.082 0.506 0.833 0.833 CB 0.789 Z: 10 8.466 1.595 0.462 0.491 1.000 0.667 CB 1.221 Z: 133 91.802 2.216 0.825 0.828 0.955 0.629 CB 1.558 134 residues pruned to eliminate duplicates Z: 7 4.667 1.656 -0.011 0.737 0.833 0.500 CB 1.129 7 residues pruned to eliminate duplicates Z: 7 4.067 1.603 0.222 0.310 0.833 0.833 CB 1.255 7 residues pruned to eliminate duplicates Z: 8 3.456 1.408 0.879 0.275 0.714 0.429 CB 0.892 8 residues pruned to eliminate duplicates Z: 8 5.387 1.749 0.051 0.474 0.857 0.714 CA 1.326 8 residues pruned to eliminate duplicates Z: 78 69.703 2.232 0.898 0.808 0.935 0.442 CB 1.533 78 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 65 53.951 2.110 0.645 0.841 1.000 0.797 CB 1.449 65 residues pruned to eliminate duplicates Z: 65 53.073 2.096 0.677 0.823 0.984 0.797 CB 1.449 65 residues pruned to eliminate duplicates Z: 65 53.276 2.112 0.625 0.829 1.000 0.859 CB 1.461 65 residues pruned to eliminate duplicates Z: 64 54.519 2.122 0.711 0.830 0.968 0.746 CB 1.469 74 residues pruned to eliminate duplicates Z: 48 43.988 2.151 0.724 0.747 0.915 0.489 CB 1.517 48 residues pruned to eliminate duplicates Z: 108 86.585 2.240 0.865 0.808 0.963 0.561 CB 1.592 61 residues pruned to eliminate duplicates Z: 32 45.434 2.179 0.965 0.872 0.968 0.484 CB 1.436 32 residues pruned to eliminate duplicates Z: 89 89.240 2.293 1.064 0.856 0.943 0.580 CB 1.572 89 residues pruned to eliminate duplicates Z: 78 75.007 2.260 0.969 0.810 0.922 0.519 CB 1.590 78 residues pruned to eliminate duplicates Z: 77 82.008 2.285 0.959 0.817 0.961 0.500 CB 1.661 77 residues pruned to eliminate duplicates Z: 48 49.030 2.198 0.741 0.781 0.957 0.426 CB 1.524 48 residues pruned to eliminate duplicates Z: 77 82.160 2.294 0.990 0.817 0.947 0.566 CB 1.654 80 residues pruned to eliminate duplicates Z: 9 12.031 2.042 0.574 0.496 0.875 0.375 CA 1.518 9 residues pruned to eliminate duplicates Z: 135 87.742 2.189 0.842 0.794 0.955 0.657 CB 1.521 77 residues pruned to eliminate duplicates Z: 7 5.617 1.673 0.660 0.580 0.667 0.333 N 1.147 7 residues pruned to eliminate duplicates Z: 105 90.029 2.268 0.978 0.812 0.952 0.606 CB 1.576 105 residues pruned to eliminate duplicates Z: 130 87.519 2.214 0.793 0.820 0.953 0.659 CB 1.542 133 residues pruned to eliminate duplicates Z: 10 8.622 1.854 0.380 0.446 0.889 0.444 CA 1.335 10 residues pruned to eliminate duplicates Z: 132 97.781 2.238 0.890 0.837 0.977 0.702 CB 1.546 132 residues pruned to eliminate duplicates Z: 6 4.930 1.716 0.537 0.483 0.800 0.600 CA 1.062 6 residues pruned to eliminate duplicates Z: 80 56.030 2.096 0.933 0.725 0.873 0.304 CB 1.453 80 residues pruned to eliminate duplicates Z: 108 90.316 2.221 0.959 0.821 0.981 0.505 CB 1.548 108 residues pruned to eliminate duplicates Z: 102 64.394 2.167 0.650 0.798 0.941 0.703 CB 1.468 102 residues pruned to eliminate duplicates Z: 11 17.667 2.102 0.636 0.688 0.800 0.600 CA 1.710 11 residues pruned to eliminate duplicates Z: 102 80.287 2.223 0.872 0.836 0.931 0.515 CB 1.543 102 residues pruned to eliminate duplicates Z: 72 50.864 2.067 0.665 0.777 0.944 0.732 CB 1.455 72 residues pruned to eliminate duplicates Z: 102 70.547 2.155 0.801 0.808 0.950 0.624 CB 1.455 102 residues pruned to eliminate duplicates Z: 56 50.617 2.127 0.714 0.849 0.982 0.873 CB 1.413 56 residues pruned to eliminate duplicates Z: 55 52.383 2.149 0.755 0.835 0.981 0.815 CB 1.442 55 residues pruned to eliminate duplicates Z: 61 54.932 2.170 0.678 0.847 0.983 0.733 CB 1.470 61 residues pruned to eliminate duplicates Z: 48 45.215 2.155 0.720 0.812 0.979 0.681 CB 1.386 48 residues pruned to eliminate duplicates Z: 55 55.882 2.196 0.769 0.841 0.963 0.815 CB 1.516 55 residues pruned to eliminate duplicates Z: 65 52.430 2.101 0.653 0.818 0.984 0.734 CB 1.455 65 residues pruned to eliminate duplicates Z: 62 55.672 2.139 0.772 0.836 0.951 0.803 CB 1.480 62 residues pruned to eliminate duplicates Z: 61 59.331 2.178 0.845 0.836 0.967 0.733 CB 1.476 61 residues pruned to eliminate duplicates Z: 61 61.949 2.181 0.850 0.843 0.983 0.817 CB 1.501 61 residues pruned to eliminate duplicates Z: 65 57.620 2.118 0.788 0.831 0.984 0.703 CB 1.451 65 residues pruned to eliminate duplicates Z: 47 53.134 2.195 1.009 0.819 0.957 0.609 CB 1.408 47 residues pruned to eliminate duplicates Z: 60 63.876 2.195 0.911 0.858 0.983 0.780 CB 1.485 60 residues pruned to eliminate duplicates Z: 27 54.185 2.202 1.136 0.963 1.000 0.731 CB 1.544 27 residues pruned to eliminate duplicates Z: 65 60.186 2.129 0.819 0.852 0.984 0.719 CB 1.459 61 residues pruned to eliminate duplicates Z: 25 53.027 2.270 1.115 0.961 1.000 0.625 CB 1.543 25 residues pruned to eliminate duplicates Z: 29 47.038 2.143 0.978 0.866 1.000 0.679 CB 1.534 29 residues pruned to eliminate duplicates Z: 82 78.636 2.277 0.859 0.835 0.963 0.765 CB 1.606 53 residues pruned to eliminate duplicates Z: 23 51.675 2.292 1.197 0.904 0.955 0.545 CB 1.633 29 residues pruned to eliminate duplicates Z: 33 60.668 2.321 0.965 0.896 1.000 0.781 CB 1.684 33 residues pruned to eliminate duplicates Z: 108 83.586 2.240 0.812 0.818 0.944 0.729 CB 1.600 108 residues pruned to eliminate duplicates Z: 63 73.160 2.335 0.776 0.847 0.968 0.790 CB 1.719 63 residues pruned to eliminate duplicates Z: 63 69.761 2.327 0.674 0.866 0.984 0.774 CA 1.692 63 residues pruned to eliminate duplicates Z: 81 84.035 2.311 0.932 0.837 0.975 0.750 CB 1.613 81 residues pruned to eliminate duplicates Z: 58 69.780 2.324 0.877 0.834 0.982 0.737 CA 1.617 58 residues pruned to eliminate duplicates Z: 93 81.149 2.266 0.826 0.829 0.957 0.739 CB 1.607 93 residues pruned to eliminate duplicates Z: 54 74.684 2.373 0.876 0.869 0.981 0.698 CA 1.715 54 residues pruned to eliminate duplicates Z: 73 74.020 2.289 0.817 0.807 0.958 0.722 CB 1.674 73 residues pruned to eliminate duplicates Z: 100 82.749 2.261 0.806 0.792 0.970 0.747 CB 1.625 100 residues pruned to eliminate duplicates Z: 81 81.792 2.323 0.904 0.850 0.925 0.700 CB 1.656 81 residues pruned to eliminate duplicates Z: 63 75.982 2.307 0.827 0.868 0.984 0.726 CB 1.701 63 residues pruned to eliminate duplicates Z: 79 76.401 2.281 0.822 0.805 0.949 0.628 CB 1.681 79 residues pruned to eliminate duplicates Z: 109 85.386 2.229 0.837 0.813 0.954 0.657 CB 1.602 65 residues pruned to eliminate duplicates Z: 32 66.663 2.334 1.038 0.941 0.968 0.452 CA 1.805 32 residues pruned to eliminate duplicates Z: 77 74.844 2.294 0.801 0.784 0.974 0.539 CB 1.662 82 residues pruned to eliminate duplicates Z: 32 67.148 2.327 1.070 0.943 0.968 0.548 CB 1.792 32 residues pruned to eliminate duplicates Z: 77 69.590 2.280 0.714 0.814 0.947 0.579 CB 1.641 77 residues pruned to eliminate duplicates Z: 81 80.273 2.303 0.837 0.850 0.975 0.600 CB 1.612 81 residues pruned to eliminate duplicates Z: 72 74.091 2.293 0.805 0.802 0.972 0.606 CB 1.680 72 residues pruned to eliminate duplicates Z: 132 85.674 2.225 0.724 0.805 0.954 0.702 CB 1.567 76 residues pruned to eliminate duplicates Z: 23 47.953 2.343 1.006 0.924 0.909 0.409 CA 1.680 23 residues pruned to eliminate duplicates Z: 79 87.012 2.338 0.983 0.848 0.962 0.628 CB 1.639 79 residues pruned to eliminate duplicates Z: 136 88.955 2.213 0.733 0.813 0.970 0.689 CB 1.567 136 residues pruned to eliminate duplicates Z: 132 88.859 2.239 0.738 0.812 0.969 0.702 CB 1.568 132 residues pruned to eliminate duplicates Z: 33 63.302 2.280 1.079 0.940 0.969 0.719 CA 1.692 33 residues pruned to eliminate duplicates Z: 105 85.285 2.259 0.855 0.801 0.952 0.654 CB 1.612 105 residues pruned to eliminate duplicates Z: 79 82.121 2.280 0.815 0.838 1.000 0.641 CB 1.679 79 residues pruned to eliminate duplicates Z: 80 73.620 2.255 0.768 0.792 0.962 0.608 CB 1.671 80 residues pruned to eliminate duplicates Z: 81 70.300 2.234 0.718 0.811 0.950 0.600 CB 1.644 81 residues pruned to eliminate duplicates Z: 108 82.675 2.246 0.770 0.803 0.953 0.617 CB 1.619 108 residues pruned to eliminate duplicates Z: 100 75.530 2.196 0.791 0.777 0.949 0.606 CB 1.591 100 residues pruned to eliminate duplicates Z: 82 84.060 2.302 0.911 0.851 0.975 0.667 CB 1.611 82 residues pruned to eliminate duplicates Z: 68 62.915 2.256 0.750 0.779 0.955 0.687 CB 1.594 68 residues pruned to eliminate duplicates Z: 41 42.663 2.232 0.571 0.800 0.950 0.675 CB 1.558 41 residues pruned to eliminate duplicates Z: 72 77.644 2.304 0.797 0.829 0.986 0.423 CB 1.699 72 residues pruned to eliminate duplicates Z: 45 40.785 2.226 0.497 0.767 0.932 0.591 CB 1.564 45 residues pruned to eliminate duplicates Z: 106 82.892 2.244 0.888 0.807 0.933 0.524 CB 1.565 106 residues pruned to eliminate duplicates Z: 49 44.037 2.166 0.560 0.765 0.938 0.625 CB 1.586 49 residues pruned to eliminate duplicates Z: 99 84.523 2.282 0.867 0.817 0.939 0.612 CB 1.621 99 residues pruned to eliminate duplicates Z: 77 75.360 2.282 0.826 0.815 0.961 0.500 CB 1.643 77 residues pruned to eliminate duplicates Z: 50 47.719 2.193 0.584 0.806 0.980 0.571 CB 1.534 50 residues pruned to eliminate duplicates Z: 133 85.620 2.223 0.717 0.809 0.947 0.705 CB 1.576 133 residues pruned to eliminate duplicates Z: 55 78.633 2.340 0.986 0.875 1.000 0.519 CB 1.674 55 residues pruned to eliminate duplicates Z: 92 55.497 2.137 0.658 0.720 0.901 0.648 CB 1.494 92 residues pruned to eliminate duplicates Z: 90 80.289 2.240 0.926 0.854 0.944 0.427 CB 1.544 90 residues pruned to eliminate duplicates Z: 22 42.195 2.365 0.815 0.900 1.000 0.667 CB 1.532 22 residues pruned to eliminate duplicates Z: 132 93.909 2.246 0.768 0.828 0.985 0.626 CB 1.580 132 residues pruned to eliminate duplicates Z: 31 41.250 2.220 0.741 0.877 0.967 0.767 CB 1.464 31 residues pruned to eliminate duplicates Z: 47 42.294 2.179 0.611 0.742 0.957 0.609 CB 1.495 47 residues pruned to eliminate duplicates Z: 65 54.647 2.127 0.765 0.793 0.953 0.719 CB 1.476 65 residues pruned to eliminate duplicates Z: 32 39.968 2.158 0.718 0.822 0.968 0.774 CB 1.514 32 residues pruned to eliminate duplicates Z: 64 57.987 2.127 0.760 0.838 0.984 0.746 CB 1.482 64 residues pruned to eliminate duplicates Z: 53 45.814 2.103 0.900 0.768 0.942 0.788 CB 1.331 53 residues pruned to eliminate duplicates Z: 61 61.514 2.181 0.825 0.847 0.983 0.683 CB 1.507 61 residues pruned to eliminate duplicates Z: 60 60.225 2.184 0.813 0.852 0.983 0.746 CB 1.489 60 residues pruned to eliminate duplicates Z: 54 51.333 2.177 0.785 0.810 0.943 0.736 CB 1.468 54 residues pruned to eliminate duplicates Z: 55 42.253 2.025 0.760 0.709 0.907 0.722 CB 1.471 55 residues pruned to eliminate duplicates Z: 56 56.838 2.171 0.858 0.836 0.964 0.709 CB 1.476 56 residues pruned to eliminate duplicates Z: 64 57.487 2.127 0.781 0.834 0.984 0.730 CB 1.456 64 residues pruned to eliminate duplicates Z: 59 53.776 2.118 0.825 0.818 0.966 0.569 CB 1.436 59 residues pruned to eliminate duplicates Z: 32 39.443 2.134 0.814 0.803 0.968 0.613 CB 1.452 32 residues pruned to eliminate duplicates Z: 60 61.441 2.187 0.825 0.851 0.983 0.695 CB 1.510 60 residues pruned to eliminate duplicates Z: 59 62.022 2.175 0.957 0.854 0.966 0.621 CB 1.464 59 residues pruned to eliminate duplicates Z: 61 64.740 2.171 0.934 0.862 1.000 0.583 CB 1.461 61 residues pruned to eliminate duplicates Z: 60 60.036 2.165 0.981 0.823 0.983 0.559 CB 1.401 56 residues pruned to eliminate duplicates Z: 29 40.078 2.173 0.897 0.911 0.893 0.429 CB 1.458 29 residues pruned to eliminate duplicates Z: 61 62.198 2.172 0.956 0.843 0.967 0.617 CB 1.456 61 residues pruned to eliminate duplicates Z: 62 51.609 2.129 0.785 0.812 0.951 0.525 CB 1.394 62 residues pruned to eliminate duplicates Z: 31 43.408 2.169 0.874 0.854 1.000 0.567 CB 1.441 31 residues pruned to eliminate duplicates Z: 30 45.926 2.135 0.947 0.922 0.966 0.345 CB 1.494 29 residues pruned to eliminate duplicates Z: 30 49.829 2.135 1.040 0.911 1.000 0.586 CB 1.505 30 residues pruned to eliminate duplicates Z: 56 57.995 2.181 0.968 0.848 0.927 0.545 CB 1.458 56 residues pruned to eliminate duplicates Z: 37 33.874 2.062 0.912 0.699 0.889 0.333 CB 1.344 37 residues pruned to eliminate duplicates Z: 56 61.829 2.185 1.023 0.851 0.964 0.564 CB 1.448 56 residues pruned to eliminate duplicates Z: 62 58.335 2.122 1.001 0.799 0.951 0.525 CB 1.424 61 residues pruned to eliminate duplicates Z: 31 48.743 2.093 1.068 0.907 0.967 0.500 CB 1.511 31 residues pruned to eliminate duplicates 135 residues left after pruning, divided into chains as follows: A: 7 B: 98 C: 30 CC for partial structure against native data = 41.90 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.543, Connect. = 0.722 for dens.mod. cycle 1 = 0.303, Contrast = 0.632, Connect. = 0.755 for dens.mod. cycle 2 = 0.303, Contrast = 0.799, Connect. = 0.795 for dens.mod. cycle 3 = 0.303, Contrast = 0.812, Connect. = 0.797 for dens.mod. cycle 4 = 0.303, Contrast = 0.835, Connect. = 0.799 for dens.mod. cycle 5 = 0.303, Contrast = 0.840, Connect. = 0.799 for dens.mod. cycle 6 = 0.303, Contrast = 0.850, Connect. = 0.801 for dens.mod. cycle 7 = 0.303, Contrast = 0.853, Connect. = 0.801 for dens.mod. cycle 8 = 0.303, Contrast = 0.857, Connect. = 0.801 for dens.mod. cycle 9 = 0.303, Contrast = 0.859, Connect. = 0.801 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 4.41 - 3.48 - 3.02 - 2.74 - 2.54 - 2.39 - 2.26 - 2.16 - 2.08 - 2.01 0.776 0.764 0.723 0.700 0.690 0.720 0.712 0.663 0.599 0.548 0.912 0.898 0.861 0.831 0.807 0.841 0.843 0.774 0.710 0.629 N 1478 1480 1517 1477 1485 1443 1573 1489 1415 1417 Estimated mean FOM = 0.691 Pseudo-free CC = 70.81 % Best trace (cycle 1 with CC 42.98%) was saved as ./2oh3-2.0-parrot-hancs/2oh3-2.0-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.2 - Setup, data input and phasing 1.4 - FFTs and peak-searches 4.2 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 255.3 - Tripeptide search 4078.2 - Chain tracing 0.0 - NCS analysis 3.4 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 15:40:29 Total time: 4343.08 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 72.71 Used memory is bytes: 19644120