null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:20:42 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-noncs/2oh3-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2oh3-2.0-parrot-noncs/2oh3-2.0-parrot-noncs.ins Phases from ./2oh3-2.0-parrot-noncs/2oh3-2.0-parrot-noncs.phi Native data from ./2oh3-2.0-parrot-noncs/2oh3-2.0-parrot-noncs.hkl Listing output to ./2oh3-2.0-parrot-noncs/2oh3-2.0-parrot-noncs.lst Phases output to ./2oh3-2.0-parrot-noncs/2oh3-2.0-parrot-noncs.phs Poly-Ala trace output to ./2oh3-2.0-parrot-noncs/2oh3-2.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: I 2 2 2 Allowed origin shift code: 15 14774 Reflections read from file ./2oh3-2.0-parrot-noncs/2oh3-2.0-parrot-noncs.phi 14774 Reflections read from file ./2oh3-2.0-parrot-noncs/2oh3-2.0-parrot-noncs.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 = 0.288, Contrast = 0.162, Connect. = 0.576 for dens.mod. cycle 1 = 0.300, Contrast = 0.357, Connect. = 0.604 for dens.mod. cycle 2 = 0.300, Contrast = 0.629, Connect. = 0.720 for dens.mod. cycle 3 = 0.300, Contrast = 0.756, Connect. = 0.758 for dens.mod. cycle 4 = 0.300, Contrast = 0.814, Connect. = 0.772 for dens.mod. cycle 5 = 0.300, Contrast = 0.839, Connect. = 0.780 for dens.mod. cycle 6 = 0.300, Contrast = 0.853, Connect. = 0.786 for dens.mod. cycle 7 = 0.300, Contrast = 0.857, Connect. = 0.789 for dens.mod. cycle 8 = 0.300, Contrast = 0.862, Connect. = 0.791 for dens.mod. cycle 9 = 0.300, Contrast = 0.861, Connect. = 0.793 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 820 peaks > 0.5 sigma used to seed fragment search Space for about 238 unique residues taking solvent into account 170 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 27 46.614 2.174 0.869 0.947 1.000 0.846 CB 1.555 B: 20 38.785 2.183 0.861 0.949 1.000 0.895 CB 1.511 C: 26 38.678 2.162 0.789 0.912 0.960 0.720 CB 1.476 26 residues pruned to eliminate duplicates D: 32 49.369 2.181 0.847 0.928 1.000 0.903 CA 1.541 E: 31 55.024 2.247 0.937 0.945 1.000 0.967 CA 1.597 32 residues pruned to eliminate duplicates F: 27 38.004 2.112 0.599 0.948 1.000 0.846 CB 1.524 27 residues pruned to eliminate duplicates G: 11 29.828 2.303 0.683 0.922 1.000 1.000 CB 1.711 11 residues pruned to eliminate duplicates H: 27 44.111 2.160 1.014 0.942 0.962 0.808 CB 1.434 27 residues pruned to eliminate duplicates I: 31 45.552 2.206 0.676 0.953 1.000 0.967 CA 1.549 30 residues pruned to eliminate duplicates J: 23 51.868 2.303 1.088 0.944 1.000 0.682 CA 1.593 23 residues pruned to eliminate duplicates K: 27 41.497 2.137 0.980 0.940 0.962 0.577 CB 1.389 27 residues pruned to eliminate duplicates L: 33 55.891 2.120 1.048 0.939 1.000 0.781 CB 1.582 32 residues pruned to eliminate duplicates M: 20 36.446 2.145 0.883 0.945 0.947 0.842 CB 1.512 20 residues pruned to eliminate duplicates N: 28 38.706 2.094 0.808 0.911 0.963 0.778 CB 1.448 27 residues pruned to eliminate duplicates O: 77 73.462 2.132 1.096 0.813 0.974 0.553 CB 1.475 33 residues pruned to eliminate duplicates P: 30 46.989 2.118 1.125 0.906 1.000 0.483 CB 1.379 30 residues pruned to eliminate duplicates Q: 25 46.002 2.191 0.912 0.943 1.000 0.833 CB 1.553 26 residues pruned to eliminate duplicates R: 31 54.581 2.211 0.984 0.950 1.000 0.900 CB 1.567 31 residues pruned to eliminate duplicates S: 26 33.345 2.133 0.442 0.960 1.000 0.960 CB 1.485 26 residues pruned to eliminate duplicates T: 33 53.975 2.134 1.061 0.952 1.000 0.875 CB 1.495 33 residues pruned to eliminate duplicates U: 27 50.563 2.179 1.121 0.948 1.000 0.654 CB 1.482 27 residues pruned to eliminate duplicates V: 25 40.704 2.170 0.821 0.942 1.000 0.833 CB 1.458 25 residues pruned to eliminate duplicates W: 30 37.051 2.009 0.713 0.911 1.000 0.897 CB 1.417 20 residues pruned to eliminate duplicates X: 31 56.178 2.216 1.092 0.944 0.967 0.800 CB 1.585 31 residues pruned to eliminate duplicates Y: 26 39.669 2.080 1.062 0.917 0.920 0.800 CB 1.419 26 residues pruned to eliminate duplicates Z: 32 51.450 2.189 0.860 0.950 1.000 0.935 CA 1.565 32 residues pruned to eliminate duplicates Z: 27 39.388 2.127 0.693 0.951 1.000 0.923 CB 1.479 27 residues pruned to eliminate duplicates Z: 33 53.852 2.140 1.003 0.941 1.000 0.844 CA 1.541 33 residues pruned to eliminate duplicates Z: 31 36.152 2.011 1.147 0.890 0.867 0.533 CB 1.269 31 residues pruned to eliminate duplicates Z: 32 52.976 2.181 0.936 0.943 1.000 0.903 CA 1.562 32 residues pruned to eliminate duplicates Z: 31 55.611 2.225 1.056 0.942 0.967 0.833 CB 1.592 31 residues pruned to eliminate duplicates Z: 19 39.989 2.223 0.965 0.952 1.000 0.944 CB 1.485 19 residues pruned to eliminate duplicates Z: 33 36.139 2.053 0.632 0.845 1.000 0.781 CB 1.418 33 residues pruned to eliminate duplicates Z: 30 68.992 2.291 1.396 0.945 0.966 0.759 CB 1.673 33 residues pruned to eliminate duplicates Z: 25 54.184 2.290 1.070 0.954 1.000 0.792 CA 1.605 24 residues pruned to eliminate duplicates Z: 20 31.654 2.098 0.641 0.933 1.000 0.947 CB 1.472 20 residues pruned to eliminate duplicates Z: 28 35.098 2.114 0.661 0.948 0.963 0.889 CB 1.380 28 residues pruned to eliminate duplicates Z: 31 55.890 2.200 1.030 0.937 1.000 0.700 CA 1.590 31 residues pruned to eliminate duplicates Z: 32 49.064 2.200 0.826 0.941 1.000 0.774 CA 1.521 32 residues pruned to eliminate duplicates Z: 32 52.718 2.197 0.985 0.926 0.968 0.839 CA 1.574 32 residues pruned to eliminate duplicates Z: 31 61.556 2.219 1.300 0.949 0.967 0.567 CB 1.572 31 residues pruned to eliminate duplicates Z: 28 28.693 2.039 0.316 0.926 1.000 0.815 CB 1.443 27 residues pruned to eliminate duplicates Z: 33 56.221 2.161 1.061 0.950 1.000 0.938 CA 1.538 33 residues pruned to eliminate duplicates Z: 32 33.656 2.023 0.864 0.897 0.871 0.548 CB 1.318 32 residues pruned to eliminate duplicates Z: 21 43.527 2.193 1.056 0.960 1.000 0.750 CB 1.479 21 residues pruned to eliminate duplicates Z: 33 62.336 2.168 1.211 0.951 1.000 0.719 CB 1.584 33 residues pruned to eliminate duplicates Z: 32 47.868 2.190 0.744 0.947 1.000 0.806 CA 1.555 32 residues pruned to eliminate duplicates Z: 27 45.912 2.156 1.010 0.938 1.000 0.846 CB 1.445 27 residues pruned to eliminate duplicates Z: 19 33.896 2.189 0.659 0.938 1.000 0.889 CB 1.530 19 residues pruned to eliminate duplicates Z: 29 43.185 2.123 0.914 0.948 1.000 0.714 CB 1.387 29 residues pruned to eliminate duplicates Z: 27 30.764 2.003 0.983 0.916 0.808 0.385 CB 1.328 28 residues pruned to eliminate duplicates Z: 29 47.816 2.135 1.150 0.956 1.000 0.607 CB 1.352 29 residues pruned to eliminate duplicates Z: 24 41.232 2.071 1.124 0.917 0.957 0.478 CB 1.442 24 residues pruned to eliminate duplicates Z: 26 40.933 2.170 0.785 0.950 1.000 1.000 CB 1.458 26 residues pruned to eliminate duplicates Z: 27 42.282 2.147 0.839 0.934 1.000 0.885 CB 1.465 27 residues pruned to eliminate duplicates Z: 20 39.063 2.158 1.068 0.932 0.947 0.842 CB 1.481 19 residues pruned to eliminate duplicates Z: 29 35.988 2.045 0.773 0.888 0.929 0.857 CB 1.455 29 residues pruned to eliminate duplicates Z: 20 28.135 2.151 0.545 0.944 0.947 0.895 CB 1.419 20 residues pruned to eliminate duplicates Z: 27 47.710 2.155 1.079 0.935 1.000 0.692 CB 1.455 28 residues pruned to eliminate duplicates Z: 18 19.358 1.954 0.747 0.826 0.765 0.588 CB 1.356 18 residues pruned to eliminate duplicates Z: 9 9.899 1.945 0.550 0.654 0.625 0.500 CA 1.609 7 residues pruned to eliminate duplicates Z: 27 43.456 2.139 1.034 0.945 0.962 0.462 CB 1.410 27 residues pruned to eliminate duplicates Z: 28 42.662 2.143 0.850 0.946 1.000 0.519 CB 1.432 28 residues pruned to eliminate duplicates Z: 25 36.587 2.061 0.894 0.882 0.958 0.542 CB 1.444 25 residues pruned to eliminate duplicates Z: 29 41.474 2.041 1.088 0.934 0.964 0.679 CB 1.330 29 residues pruned to eliminate duplicates Z: 31 34.740 2.031 0.780 0.902 0.967 0.700 CB 1.295 31 residues pruned to eliminate duplicates Z: 32 57.047 2.157 1.146 0.949 1.000 0.323 CB 1.528 32 residues pruned to eliminate duplicates Z: 33 60.019 2.156 1.162 0.956 1.000 0.562 CB 1.563 33 residues pruned to eliminate duplicates Z: 27 47.069 2.158 1.193 0.934 0.962 0.654 CB 1.414 27 residues pruned to eliminate duplicates Z: 26 37.997 2.016 0.967 0.909 1.000 0.560 CB 1.360 26 residues pruned to eliminate duplicates Z: 31 57.934 2.208 1.136 0.934 0.967 0.633 CB 1.617 31 residues pruned to eliminate duplicates Z: 29 34.122 2.046 0.531 0.923 1.000 0.821 CB 1.446 29 residues pruned to eliminate duplicates Z: 20 34.928 2.178 0.729 0.939 1.000 0.895 CB 1.479 20 residues pruned to eliminate duplicates Z: 30 38.809 2.104 0.772 0.886 1.000 0.621 CB 1.394 30 residues pruned to eliminate duplicates Z: 30 41.118 2.043 0.902 0.929 0.966 0.517 CB 1.424 30 residues pruned to eliminate duplicates Z: 6 8.083 1.606 0.526 0.683 1.000 0.600 O 1.247 6 residues pruned to eliminate duplicates Z: 29 32.948 2.038 0.559 0.919 0.964 0.929 CB 1.431 29 residues pruned to eliminate duplicates Z: 25 34.656 2.060 0.882 0.885 1.000 0.542 CB 1.318 25 residues pruned to eliminate duplicates Z: 29 35.678 2.103 0.628 0.932 1.000 0.893 CB 1.376 29 residues pruned to eliminate duplicates Z: 21 44.569 2.148 1.112 0.952 1.000 0.850 CB 1.513 21 residues pruned to eliminate duplicates Z: 33 38.294 2.044 0.671 0.874 1.000 0.688 CB 1.442 33 residues pruned to eliminate duplicates Z: 28 38.543 2.070 0.752 0.937 1.000 0.889 CB 1.423 29 residues pruned to eliminate duplicates Z: 30 35.448 2.002 0.917 0.894 0.931 0.690 CB 1.321 30 residues pruned to eliminate duplicates Z: 30 39.786 2.068 0.883 0.898 1.000 0.690 CB 1.357 30 residues pruned to eliminate duplicates Z: 67 68.518 2.114 1.108 0.821 0.955 0.591 CB 1.501 67 residues pruned to eliminate duplicates Z: 30 39.941 2.041 0.896 0.935 1.000 0.517 CB 1.335 30 residues pruned to eliminate duplicates Z: 33 46.403 2.114 0.819 0.929 1.000 0.844 CA 1.493 33 residues pruned to eliminate duplicates Z: 30 57.397 2.212 1.210 0.949 0.966 0.483 CB 1.558 30 residues pruned to eliminate duplicates Z: 59 67.948 2.154 1.204 0.854 0.931 0.431 CB 1.491 59 residues pruned to eliminate duplicates Z: 29 41.104 2.047 0.911 0.920 1.000 0.571 CB 1.398 29 residues pruned to eliminate duplicates Z: 32 66.498 2.211 1.316 0.949 1.000 0.742 CB 1.609 32 residues pruned to eliminate duplicates Z: 29 39.719 2.063 0.813 0.938 0.964 0.679 CB 1.448 29 residues pruned to eliminate duplicates Z: 19 29.788 2.184 0.500 0.953 1.000 1.000 CB 1.476 19 residues pruned to eliminate duplicates Z: 28 22.570 1.950 0.715 0.850 0.778 0.481 CB 1.237 28 residues pruned to eliminate duplicates Z: 30 34.248 2.039 0.643 0.898 0.966 0.862 CB 1.407 30 residues pruned to eliminate duplicates Z: 27 33.845 2.125 0.518 0.940 1.000 0.885 CB 1.429 27 residues pruned to eliminate duplicates Z: 16 13.310 1.709 0.613 0.685 0.933 0.667 CB 1.127 12 residues pruned to eliminate duplicates Z: 45 39.653 2.057 0.798 0.746 0.955 0.568 CB 1.359 45 residues pruned to eliminate duplicates Z: 29 43.394 2.051 0.994 0.933 1.000 0.643 CB 1.399 29 residues pruned to eliminate duplicates Z: 27 38.690 2.138 0.723 0.934 0.962 0.885 CB 1.494 27 residues pruned to eliminate duplicates Z: 105 81.320 2.126 1.089 0.815 0.942 0.625 CB 1.449 108 residues pruned to eliminate duplicates Z: 34 43.724 2.073 0.709 0.952 1.000 0.939 CA 1.480 34 residues pruned to eliminate duplicates Z: 7 11.328 1.652 0.794 0.745 1.000 0.833 CA 1.254 7 residues pruned to eliminate duplicates Z: 29 47.292 2.133 1.103 0.929 1.000 0.750 CB 1.394 29 residues pruned to eliminate duplicates Z: 9 17.339 2.196 0.366 0.920 1.000 1.000 CB 1.439 9 residues pruned to eliminate duplicates Z: 27 34.307 1.970 0.807 0.915 1.000 0.615 CB 1.336 27 residues pruned to eliminate duplicates Z: 41 45.548 2.093 0.906 0.812 0.950 0.525 CB 1.449 41 residues pruned to eliminate duplicates Z: 29 30.491 2.074 0.386 0.900 1.000 0.893 CA 1.432 29 residues pruned to eliminate duplicates Z: 26 48.070 2.160 0.983 0.953 1.000 0.720 CB 1.544 26 residues pruned to eliminate duplicates Z: 77 72.396 2.141 0.918 0.833 0.974 0.803 CB 1.558 77 residues pruned to eliminate duplicates Z: 24 31.031 2.019 0.714 0.918 1.000 0.652 CB 1.319 24 residues pruned to eliminate duplicates Z: 6 7.066 1.612 0.728 0.598 0.800 0.800 CB 1.292 Z: 10 8.791 1.778 0.355 0.547 1.000 0.778 CB 1.162 6 residues pruned to eliminate duplicates Z: 29 43.257 2.067 1.071 0.948 0.964 0.500 CB 1.368 29 residues pruned to eliminate duplicates Z: 17 16.641 1.950 0.781 0.555 0.938 0.562 CB 1.211 17 residues pruned to eliminate duplicates Z: 7 4.139 1.374 0.751 0.446 0.833 0.500 O 0.891 Z: 30 45.327 2.055 0.970 0.920 0.966 0.690 CB 1.517 33 residues pruned to eliminate duplicates Z: 29 39.417 2.076 0.861 0.903 0.964 0.750 CB 1.425 29 residues pruned to eliminate duplicates Z: 29 45.029 2.087 1.078 0.947 0.964 0.607 CB 1.406 29 residues pruned to eliminate duplicates Z: 9 5.731 1.535 0.253 0.563 0.875 0.750 CB 1.132 8 residues pruned to eliminate duplicates Z: 68 69.847 2.139 1.082 0.820 0.970 0.507 CB 1.496 68 residues pruned to eliminate duplicates Z: 20 17.898 1.875 0.599 0.660 0.947 0.789 CB 1.247 20 residues pruned to eliminate duplicates Z: 78 70.408 2.122 1.015 0.822 0.948 0.597 CB 1.498 78 residues pruned to eliminate duplicates Z: 14 19.320 1.806 0.884 0.837 0.846 0.615 CA 1.392 14 residues pruned to eliminate duplicates Z: 7 3.422 1.825 0.192 0.382 0.667 0.333 CB 1.093 7 residues pruned to eliminate duplicates Z: 38 38.215 2.055 1.017 0.807 0.919 0.486 CB 1.262 38 residues pruned to eliminate duplicates Z: 28 39.175 2.094 0.860 0.907 1.000 0.815 CB 1.375 28 residues pruned to eliminate duplicates Z: 57 55.819 2.131 0.893 0.823 0.964 0.732 CB 1.450 57 residues pruned to eliminate duplicates Z: 22 17.508 1.810 0.727 0.583 0.905 0.619 CB 1.247 22 residues pruned to eliminate duplicates Z: 9 3.755 1.419 0.429 0.476 0.750 0.500 CB 0.894 5 residues pruned to eliminate duplicates Z: 27 48.668 2.150 1.175 0.941 1.000 0.731 CB 1.416 27 residues pruned to eliminate duplicates Z: 31 51.886 2.175 1.090 0.933 1.000 0.700 CB 1.454 31 residues pruned to eliminate duplicates Z: 34 61.222 2.180 1.263 0.827 1.000 0.485 CB 1.628 34 residues pruned to eliminate duplicates Z: 18 38.000 2.154 1.267 0.732 1.000 0.647 CA 1.532 18 residues pruned to eliminate duplicates Z: 15 16.930 1.876 0.441 0.782 0.929 0.857 CB 1.406 13 residues pruned to eliminate duplicates Z: 27 46.017 2.132 1.170 0.940 0.962 0.538 CB 1.409 27 residues pruned to eliminate duplicates Z: 15 24.967 2.035 1.057 0.849 1.000 0.786 CA 1.181 15 residues pruned to eliminate duplicates Z: 8 16.451 2.232 0.809 0.633 1.000 0.571 CB 1.359 8 residues pruned to eliminate duplicates Z: 30 40.006 2.033 0.879 0.939 0.966 0.793 CA 1.400 30 residues pruned to eliminate duplicates Z: 25 27.231 2.017 0.853 0.771 0.833 0.667 CB 1.404 25 residues pruned to eliminate duplicates 137 residues left after pruning, divided into chains as follows: A: 105 B: 32 CC for partial structure against native data = 45.05 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.546, Connect. = 0.723 for dens.mod. cycle 1 = 0.300, Contrast = 0.642, Connect. = 0.758 for dens.mod. cycle 2 = 0.300, Contrast = 0.785, Connect. = 0.792 for dens.mod. cycle 3 = 0.300, Contrast = 0.805, Connect. = 0.793 for dens.mod. cycle 4 = 0.300, Contrast = 0.823, Connect. = 0.795 for dens.mod. cycle 5 = 0.300, Contrast = 0.829, Connect. = 0.796 for dens.mod. cycle 6 = 0.300, Contrast = 0.837, Connect. = 0.798 for dens.mod. cycle 7 = 0.300, Contrast = 0.839, Connect. = 0.798 for dens.mod. cycle 8 = 0.300, Contrast = 0.844, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.845, Connect. = 0.799 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 776 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: 26 47.920 2.267 0.867 0.960 0.960 0.840 CB 1.615 B: 31 54.561 2.357 0.824 0.929 1.000 0.867 CA 1.621 C: 32 57.893 2.305 0.924 0.959 1.000 0.968 CA 1.608 31 residues pruned to eliminate duplicates D: 26 46.667 2.271 0.771 0.957 1.000 0.920 CB 1.592 26 residues pruned to eliminate duplicates E: 78 80.768 2.280 0.920 0.847 0.961 0.558 CB 1.624 33 residues pruned to eliminate duplicates F: 25 42.065 2.273 0.633 0.947 1.000 0.917 CB 1.598 25 residues pruned to eliminate duplicates G: 26 49.236 2.277 0.838 0.951 1.000 0.840 CB 1.621 26 residues pruned to eliminate duplicates H: 31 68.421 2.357 1.124 0.948 1.000 0.767 CA 1.724 31 residues pruned to eliminate duplicates I: 27 54.540 2.257 1.045 0.954 1.000 0.846 CB 1.593 26 residues pruned to eliminate duplicates J: 29 48.734 2.188 1.020 0.939 0.929 0.607 CB 1.560 K: 31 66.689 2.346 1.083 0.961 0.967 0.833 CA 1.764 31 residues pruned to eliminate duplicates L: 26 48.339 2.273 0.953 0.951 0.960 0.840 CB 1.563 26 residues pruned to eliminate duplicates M: 31 69.538 2.341 1.242 0.946 0.967 0.667 CB 1.731 31 residues pruned to eliminate duplicates N: 26 39.442 2.255 0.565 0.964 0.960 0.800 CB 1.590 26 residues pruned to eliminate duplicates O: 30 51.534 2.173 0.906 0.932 1.000 0.828 CB 1.614 29 residues pruned to eliminate duplicates P: 32 62.237 2.294 0.992 0.938 1.000 0.581 CA 1.701 32 residues pruned to eliminate duplicates Q: 31 64.030 2.352 1.065 0.952 0.967 0.733 CA 1.715 31 residues pruned to eliminate duplicates R: 31 38.338 2.171 0.512 0.871 1.000 0.833 CA 1.555 31 residues pruned to eliminate duplicates S: 30 68.082 2.385 1.146 0.936 0.966 0.655 CB 1.782 30 residues pruned to eliminate duplicates T: 24 52.552 2.332 0.978 0.905 0.957 0.826 CB 1.767 24 residues pruned to eliminate duplicates U: 31 56.348 2.345 0.825 0.950 1.000 0.833 CA 1.658 31 residues pruned to eliminate duplicates V: 29 52.049 2.279 0.993 0.956 1.000 0.750 CB 1.487 29 residues pruned to eliminate duplicates W: 26 40.701 2.245 0.598 0.960 0.960 0.760 CB 1.619 26 residues pruned to eliminate duplicates X: 26 35.609 2.225 0.398 0.955 1.000 0.960 CB 1.574 26 residues pruned to eliminate duplicates Y: 30 41.904 2.165 0.646 0.924 0.966 0.897 CA 1.588 30 residues pruned to eliminate duplicates Z: 32 59.766 2.308 0.973 0.937 0.968 0.806 CA 1.695 32 residues pruned to eliminate duplicates Z: 29 47.205 2.278 0.848 0.940 1.000 0.679 CB 1.472 29 residues pruned to eliminate duplicates Z: 33 58.853 2.264 1.088 0.929 0.969 0.812 CA 1.590 33 residues pruned to eliminate duplicates Z: 26 44.949 2.265 0.762 0.945 0.960 0.880 CB 1.625 26 residues pruned to eliminate duplicates Z: 29 49.194 2.179 0.970 0.954 1.000 0.429 CB 1.489 29 residues pruned to eliminate duplicates Z: 31 62.824 2.332 0.932 0.937 1.000 0.800 CA 1.771 31 residues pruned to eliminate duplicates Z: 31 44.725 2.095 0.825 0.922 1.000 0.900 CB 1.502 31 residues pruned to eliminate duplicates Z: 26 47.375 2.269 0.760 0.956 1.000 0.960 CB 1.629 26 residues pruned to eliminate duplicates Z: 29 41.190 2.222 0.688 0.948 1.000 0.750 CB 1.434 29 residues pruned to eliminate duplicates Z: 29 39.848 2.206 0.589 0.934 1.000 0.714 CB 1.498 29 residues pruned to eliminate duplicates Z: 31 56.687 2.335 0.913 0.930 1.000 0.900 CA 1.620 31 residues pruned to eliminate duplicates Z: 30 50.280 2.217 1.026 0.908 1.000 0.414 CB 1.476 30 residues pruned to eliminate duplicates Z: 22 38.883 2.069 1.161 0.929 0.952 0.571 CB 1.394 23 residues pruned to eliminate duplicates Z: 30 51.068 2.164 0.951 0.936 1.000 0.690 CB 1.564 30 residues pruned to eliminate duplicates Z: 30 50.282 2.157 0.924 0.918 1.000 0.724 CB 1.587 30 residues pruned to eliminate duplicates Z: 24 44.130 2.249 1.038 0.953 1.000 0.696 CB 1.381 24 residues pruned to eliminate duplicates Z: 21 48.080 2.289 1.085 0.892 0.950 0.850 CA 1.704 21 residues pruned to eliminate duplicates Z: 23 33.604 2.184 0.588 0.867 1.000 0.818 CB 1.512 23 residues pruned to eliminate duplicates Z: 27 55.390 2.251 1.214 0.951 0.962 0.654 CB 1.562 27 residues pruned to eliminate duplicates Z: 30 32.527 2.168 0.358 0.911 1.000 0.897 CA 1.453 30 residues pruned to eliminate duplicates Z: 32 61.566 2.313 0.999 0.946 0.968 0.742 CA 1.708 32 residues pruned to eliminate duplicates Z: 30 46.222 2.162 0.734 0.940 1.000 0.828 CB 1.590 30 residues pruned to eliminate duplicates Z: 29 51.406 2.249 1.030 0.929 1.000 0.464 CB 1.489 29 residues pruned to eliminate duplicates Z: 32 60.826 2.315 0.921 0.950 1.000 0.935 CA 1.693 32 residues pruned to eliminate duplicates Z: 29 49.087 2.197 0.847 0.937 1.000 0.857 CB 1.591 29 residues pruned to eliminate duplicates Z: 30 47.083 2.171 0.887 0.921 0.966 0.621 CB 1.555 30 residues pruned to eliminate duplicates Z: 20 39.071 2.209 1.053 0.946 0.947 0.632 CB 1.442 20 residues pruned to eliminate duplicates Z: 30 42.330 2.165 0.651 0.927 0.966 0.793 CB 1.596 30 residues pruned to eliminate duplicates Z: 26 41.731 2.153 0.907 0.902 1.000 0.560 CB 1.450 26 residues pruned to eliminate duplicates Z: 76 83.778 2.298 0.944 0.844 0.987 0.573 CB 1.632 78 residues pruned to eliminate duplicates Z: 31 61.136 2.333 0.947 0.941 0.967 0.733 CB 1.764 31 residues pruned to eliminate duplicates Z: 7 14.594 2.080 0.614 0.664 1.000 0.667 CA 1.525 7 residues pruned to eliminate duplicates Z: 30 38.245 2.108 0.743 0.923 0.931 0.483 CB 1.459 30 residues pruned to eliminate duplicates Z: 31 56.472 2.263 1.022 0.921 0.933 0.367 CB 1.699 31 residues pruned to eliminate duplicates Z: 30 59.049 2.362 0.915 0.947 0.966 0.793 CA 1.735 30 residues pruned to eliminate duplicates Z: 31 67.506 2.337 1.163 0.953 0.967 0.867 CA 1.737 31 residues pruned to eliminate duplicates Z: 30 52.788 2.190 1.009 0.931 0.931 0.276 CB 1.672 30 residues pruned to eliminate duplicates Z: 29 48.762 2.184 0.983 0.945 0.964 0.393 CB 1.527 29 residues pruned to eliminate duplicates Z: 6 10.019 2.019 0.103 0.693 1.000 0.600 CA 1.687 6 residues pruned to eliminate duplicates Z: 30 68.211 2.390 1.135 0.947 0.966 0.828 CB 1.776 30 residues pruned to eliminate duplicates Z: 29 43.808 2.193 0.731 0.928 0.964 0.679 CB 1.584 29 residues pruned to eliminate duplicates Z: 47 49.153 2.222 0.745 0.795 0.935 0.652 CB 1.545 47 residues pruned to eliminate duplicates Z: 30 48.708 2.209 1.005 0.910 0.966 0.379 CB 1.500 30 residues pruned to eliminate duplicates Z: 31 63.143 2.324 1.057 0.943 0.967 0.700 CA 1.729 31 residues pruned to eliminate duplicates Z: 31 28.458 2.138 0.331 0.891 0.933 0.900 CB 1.406 31 residues pruned to eliminate duplicates Z: 29 45.324 2.186 0.751 0.931 1.000 0.964 CB 1.563 29 residues pruned to eliminate duplicates Z: 27 45.240 2.226 0.694 0.953 1.000 0.962 CB 1.619 26 residues pruned to eliminate duplicates Z: 29 37.246 2.175 0.589 0.933 1.000 0.857 CB 1.421 29 residues pruned to eliminate duplicates Z: 29 46.639 2.200 0.798 0.939 0.964 0.857 CB 1.605 29 residues pruned to eliminate duplicates Z: 47 54.292 2.223 0.774 0.808 1.000 0.457 CB 1.551 47 residues pruned to eliminate duplicates Z: 31 65.802 2.366 1.034 0.934 1.000 0.733 CA 1.740 31 residues pruned to eliminate duplicates Z: 28 50.150 2.219 0.989 0.938 1.000 0.778 CB 1.520 28 residues pruned to eliminate duplicates Z: 26 36.178 2.206 0.942 0.923 0.880 0.600 CB 1.349 26 residues pruned to eliminate duplicates Z: 29 43.724 2.194 0.702 0.906 0.964 0.714 CB 1.632 29 residues pruned to eliminate duplicates Z: 8 7.080 1.730 0.557 0.581 0.714 0.429 N 1.287 8 residues pruned to eliminate duplicates Z: 31 50.277 2.147 1.089 0.910 0.967 0.567 CB 1.501 31 residues pruned to eliminate duplicates Z: 29 40.938 2.177 0.585 0.933 1.000 0.929 CA 1.564 29 residues pruned to eliminate duplicates Z: 29 43.492 2.246 0.669 0.936 1.000 0.714 CA 1.527 29 residues pruned to eliminate duplicates Z: 28 44.383 2.225 0.868 0.942 0.926 0.630 CB 1.539 28 residues pruned to eliminate duplicates Z: 11 11.384 1.803 0.506 0.579 0.800 0.400 CA 1.535 11 residues pruned to eliminate duplicates Z: 27 48.097 2.215 0.841 0.946 1.000 0.692 CB 1.599 27 residues pruned to eliminate duplicates Z: 32 43.496 2.096 0.828 0.878 0.968 0.613 CA 1.529 32 residues pruned to eliminate duplicates Z: 32 54.468 2.295 0.809 0.938 1.000 0.903 CA 1.639 32 residues pruned to eliminate duplicates Z: 29 41.059 2.188 0.650 0.911 0.964 0.786 CB 1.580 29 residues pruned to eliminate duplicates Z: 32 58.094 2.268 1.010 0.935 0.968 0.581 CB 1.648 32 residues pruned to eliminate duplicates Z: 78 79.172 2.246 0.970 0.806 0.974 0.519 CB 1.603 78 residues pruned to eliminate duplicates Z: 30 48.393 2.180 0.786 0.940 1.000 0.759 CB 1.602 30 residues pruned to eliminate duplicates Z: 30 42.090 2.148 0.635 0.934 1.000 0.897 CB 1.553 30 residues pruned to eliminate duplicates Z: 31 55.538 2.299 0.933 0.940 0.967 0.833 CA 1.639 31 residues pruned to eliminate duplicates Z: 31 63.654 2.338 1.031 0.942 0.967 0.667 CB 1.755 31 residues pruned to eliminate duplicates Z: 31 68.978 2.329 1.170 0.939 1.000 0.567 CA 1.732 31 residues pruned to eliminate duplicates Z: 30 42.554 2.158 0.606 0.940 1.000 0.931 CA 1.582 30 residues pruned to eliminate duplicates Z: 59 73.939 2.267 0.992 0.872 0.948 0.655 CA 1.652 59 residues pruned to eliminate duplicates Z: 30 34.233 2.165 0.559 0.895 0.966 0.621 CB 1.399 30 residues pruned to eliminate duplicates Z: 30 51.181 2.188 1.026 0.944 0.966 0.759 CB 1.538 30 residues pruned to eliminate duplicates Z: 31 62.610 2.335 1.058 0.929 0.967 0.467 CB 1.721 31 residues pruned to eliminate duplicates Z: 31 35.722 2.169 0.516 0.866 1.000 0.667 CB 1.453 31 residues pruned to eliminate duplicates Z: 31 44.709 2.165 0.942 0.880 1.000 0.467 CB 1.407 31 residues pruned to eliminate duplicates Z: 31 40.866 2.121 0.945 0.891 0.933 0.667 CB 1.393 31 residues pruned to eliminate duplicates Z: 29 45.687 2.196 0.862 0.925 0.964 0.607 CB 1.537 29 residues pruned to eliminate duplicates Z: 7 8.946 2.122 0.125 0.659 0.833 0.500 CA 1.582 7 residues pruned to eliminate duplicates Z: 26 38.239 2.191 0.685 0.934 0.960 0.960 CB 1.505 26 residues pruned to eliminate duplicates Z: 100 83.793 2.236 0.966 0.816 0.939 0.535 CB 1.550 103 residues pruned to eliminate duplicates Z: 31 59.628 2.315 1.075 0.935 0.900 0.567 CA 1.755 31 residues pruned to eliminate duplicates Z: 26 48.481 2.253 0.884 0.942 0.960 0.640 CB 1.650 26 residues pruned to eliminate duplicates Z: 7 10.725 1.998 0.534 0.739 0.833 0.667 CA 1.383 7 residues pruned to eliminate duplicates Z: 45 54.349 2.261 0.789 0.808 0.977 0.682 CB 1.585 45 residues pruned to eliminate duplicates Z: 44 54.369 2.269 0.824 0.806 0.977 0.581 CB 1.571 44 residues pruned to eliminate duplicates Z: 29 40.139 2.211 0.556 0.941 0.964 0.857 CB 1.587 29 residues pruned to eliminate duplicates Z: 31 55.814 2.357 0.849 0.946 0.967 0.967 CA 1.672 31 residues pruned to eliminate duplicates Z: 29 53.505 2.193 1.051 0.934 1.000 0.750 CB 1.567 29 residues pruned to eliminate duplicates Z: 30 53.336 2.134 1.150 0.934 1.000 0.517 CB 1.505 30 residues pruned to eliminate duplicates Z: 24 37.423 2.223 0.880 0.864 0.913 0.565 CB 1.500 24 residues pruned to eliminate duplicates Z: 26 43.849 2.177 0.872 0.925 0.960 0.800 CB 1.574 26 residues pruned to eliminate duplicates Z: 26 54.930 2.238 1.340 0.957 0.960 0.400 CB 1.499 26 residues pruned to eliminate duplicates Z: 31 36.313 2.211 0.417 0.874 1.000 0.800 CB 1.540 31 residues pruned to eliminate duplicates Z: 31 61.582 2.336 0.943 0.951 1.000 0.667 CA 1.707 31 residues pruned to eliminate duplicates Z: 26 46.988 2.244 0.883 0.951 0.960 0.680 CB 1.597 26 residues pruned to eliminate duplicates Z: 29 42.974 2.191 0.708 0.908 1.000 0.821 CA 1.542 29 residues pruned to eliminate duplicates Z: 30 46.877 2.175 0.944 0.949 0.931 0.552 CB 1.526 30 residues pruned to eliminate duplicates Z: 29 51.605 2.193 1.092 0.953 0.964 0.607 CB 1.517 29 residues pruned to eliminate duplicates Z: 29 54.364 2.181 1.161 0.939 1.000 0.607 CB 1.515 29 residues pruned to eliminate duplicates Z: 7 2.535 1.637 -0.120 0.479 0.833 0.500 CB 0.880 Z: 24 38.448 2.149 1.001 0.899 1.000 0.304 CB 1.332 24 residues pruned to eliminate duplicates Z: 31 44.596 2.218 0.716 0.879 0.967 0.800 CB 1.604 31 residues pruned to eliminate duplicates Z: 109 87.559 2.235 0.844 0.817 0.963 0.704 CB 1.612 109 residues pruned to eliminate duplicates Z: 15 11.231 1.957 0.468 0.460 0.714 0.286 CB 1.522 15 residues pruned to eliminate duplicates Z: 31 49.001 2.098 1.115 0.933 0.967 0.667 CB 1.456 31 residues pruned to eliminate duplicates Z: 31 49.082 2.164 1.068 0.889 0.967 0.367 CB 1.491 31 residues pruned to eliminate duplicates Z: 26 34.567 2.179 0.509 0.947 1.000 0.880 CA 1.453 26 residues pruned to eliminate duplicates Z: 29 33.336 2.265 0.421 0.918 0.929 0.857 CB 1.487 29 residues pruned to eliminate duplicates Z: 37 42.477 2.089 0.847 0.796 0.972 0.778 CB 1.456 37 residues pruned to eliminate duplicates Z: 30 49.002 2.160 1.008 0.934 0.966 0.552 CB 1.515 30 residues pruned to eliminate duplicates Z: 39 48.325 2.214 0.845 0.835 0.947 0.447 CB 1.518 39 residues pruned to eliminate duplicates Z: 25 41.118 2.270 0.659 0.947 0.958 0.750 CB 1.607 25 residues pruned to eliminate duplicates Z: 37 42.504 2.068 0.906 0.798 0.972 0.583 CB 1.424 37 residues pruned to eliminate duplicates Z: 25 53.728 2.265 1.164 0.951 0.958 0.750 CB 1.609 25 residues pruned to eliminate duplicates Z: 18 33.635 2.121 0.887 0.935 1.000 0.529 CB 1.420 18 residues pruned to eliminate duplicates Z: 31 33.905 2.077 0.563 0.915 1.000 0.733 CB 1.348 31 residues pruned to eliminate duplicates Z: 26 35.944 2.095 0.818 0.899 0.960 0.400 CB 1.406 26 residues pruned to eliminate duplicates Z: 64 59.652 2.117 0.808 0.819 0.984 0.714 CB 1.512 94 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 30 36.717 2.181 0.534 0.878 1.000 0.828 CB 1.479 30 residues pruned to eliminate duplicates Z: 63 62.345 2.196 0.770 0.846 0.984 0.855 CB 1.539 59 residues pruned to eliminate duplicates Z: 26 43.373 2.235 0.750 0.943 1.000 0.840 CB 1.537 30 residues pruned to eliminate duplicates Z: 26 45.701 2.262 0.818 0.941 0.960 0.800 CB 1.606 26 residues pruned to eliminate duplicates Z: 65 60.138 2.154 0.768 0.838 0.984 0.828 CB 1.499 61 residues pruned to eliminate duplicates Z: 26 42.603 2.215 0.697 0.925 1.000 0.720 CB 1.590 30 residues pruned to eliminate duplicates Z: 27 43.810 2.228 0.778 0.936 0.962 0.769 CB 1.570 27 residues pruned to eliminate duplicates Z: 64 63.784 2.178 0.803 0.850 1.000 0.873 CB 1.516 64 residues pruned to eliminate duplicates Z: 64 60.824 2.183 0.691 0.854 1.000 0.841 CB 1.533 64 residues pruned to eliminate duplicates Z: 65 60.622 2.161 0.761 0.839 0.984 0.750 CB 1.511 65 residues pruned to eliminate duplicates Z: 64 64.411 2.173 0.871 0.853 0.984 0.794 CB 1.499 64 residues pruned to eliminate duplicates Z: 63 65.877 2.190 0.840 0.851 1.000 0.823 CB 1.536 63 residues pruned to eliminate duplicates Z: 66 57.892 2.136 0.793 0.813 0.969 0.785 CB 1.474 66 residues pruned to eliminate duplicates Z: 65 63.814 2.157 0.819 0.850 1.000 0.797 CB 1.507 65 residues pruned to eliminate duplicates Z: 28 47.767 2.258 0.877 0.887 1.000 0.481 CB 1.563 28 residues pruned to eliminate duplicates Z: 30 45.630 2.201 0.983 0.858 0.966 0.586 CB 1.481 30 residues pruned to eliminate duplicates Z: 63 60.940 2.181 0.751 0.837 1.000 0.710 CB 1.515 63 residues pruned to eliminate duplicates Z: 66 62.935 2.127 0.910 0.824 0.985 0.615 CB 1.473 66 residues pruned to eliminate duplicates Z: 30 50.585 2.206 1.060 0.890 1.000 0.586 CB 1.488 30 residues pruned to eliminate duplicates Z: 30 49.399 2.179 1.146 0.868 0.966 0.552 CB 1.484 30 residues pruned to eliminate duplicates Z: 28 54.071 2.281 1.074 0.891 1.000 0.667 CB 1.581 28 residues pruned to eliminate duplicates Z: 29 49.074 2.223 1.071 0.892 1.000 0.500 CB 1.447 29 residues pruned to eliminate duplicates Z: 26 50.579 2.307 1.054 0.866 0.960 0.520 CB 1.627 26 residues pruned to eliminate duplicates Z: 27 48.396 2.254 1.073 0.850 0.962 0.615 CB 1.565 27 residues pruned to eliminate duplicates Z: 103 93.289 2.295 0.886 0.818 0.990 0.696 CB 1.636 103 residues pruned to eliminate duplicates Z: 32 59.762 2.328 0.916 0.922 1.000 0.839 CA 1.692 32 residues pruned to eliminate duplicates Z: 64 69.373 2.307 0.865 0.837 0.921 0.794 CB 1.650 64 residues pruned to eliminate duplicates Z: 34 53.904 2.298 0.941 0.844 0.970 0.788 CA 1.614 34 residues pruned to eliminate duplicates Z: 80 85.069 2.320 0.911 0.848 0.975 0.696 CB 1.644 80 residues pruned to eliminate duplicates Z: 78 79.478 2.277 0.828 0.821 0.987 0.753 CB 1.669 78 residues pruned to eliminate duplicates Z: 90 85.399 2.288 0.833 0.845 0.989 0.629 CB 1.623 90 residues pruned to eliminate duplicates Z: 104 89.754 2.274 0.906 0.800 0.961 0.660 CB 1.633 104 residues pruned to eliminate duplicates Z: 100 83.914 2.264 0.894 0.804 0.949 0.556 CB 1.588 100 residues pruned to eliminate duplicates Z: 77 82.911 2.306 0.930 0.815 0.974 0.645 CB 1.669 75 residues pruned to eliminate duplicates Z: 30 53.376 2.334 0.795 0.932 0.966 0.655 CA 1.711 30 residues pruned to eliminate duplicates Z: 100 85.496 2.276 0.881 0.806 0.949 0.566 CB 1.617 100 residues pruned to eliminate duplicates Z: 78 78.350 2.279 0.836 0.827 0.961 0.649 CB 1.673 78 residues pruned to eliminate duplicates Z: 80 91.822 2.329 0.990 0.853 0.987 0.747 CB 1.669 80 residues pruned to eliminate duplicates Z: 105 87.363 2.267 0.858 0.797 0.952 0.692 CB 1.647 105 residues pruned to eliminate duplicates Z: 90 83.605 2.250 0.940 0.802 0.966 0.629 CB 1.614 90 residues pruned to eliminate duplicates Z: 30 65.546 2.385 1.110 0.946 0.966 0.552 CB 1.733 30 residues pruned to eliminate duplicates Z: 100 86.045 2.277 0.852 0.812 0.960 0.606 CB 1.629 100 residues pruned to eliminate duplicates Z: 105 85.916 2.261 0.887 0.806 0.952 0.635 CB 1.589 105 residues pruned to eliminate duplicates Z: 77 81.107 2.291 0.880 0.803 1.000 0.605 CB 1.658 77 residues pruned to eliminate duplicates Z: 62 81.454 2.321 1.008 0.887 0.967 0.705 CB 1.667 62 residues pruned to eliminate duplicates Z: 104 86.795 2.281 0.895 0.816 0.922 0.621 CB 1.631 104 residues pruned to eliminate duplicates Z: 64 78.539 2.291 0.961 0.854 0.984 0.698 CB 1.652 64 residues pruned to eliminate duplicates Z: 76 79.365 2.296 0.894 0.821 0.960 0.773 CB 1.661 76 residues pruned to eliminate duplicates Z: 78 76.080 2.261 0.837 0.813 0.974 0.623 CB 1.632 78 residues pruned to eliminate duplicates Z: 73 72.628 2.277 0.845 0.826 0.931 0.625 CB 1.651 73 residues pruned to eliminate duplicates Z: 37 58.608 2.258 1.183 0.805 0.944 0.583 CB 1.608 37 residues pruned to eliminate duplicates Z: 104 89.904 2.278 0.902 0.803 0.971 0.670 CB 1.616 100 residues pruned to eliminate duplicates Z: 30 69.185 2.357 1.240 0.949 0.966 0.690 CA 1.739 30 residues pruned to eliminate duplicates Z: 73 73.125 2.270 0.851 0.819 0.958 0.625 CB 1.623 73 residues pruned to eliminate duplicates Z: 63 75.842 2.288 0.964 0.863 0.984 0.613 CB 1.597 63 residues pruned to eliminate duplicates Z: 77 78.836 2.286 0.873 0.815 0.961 0.605 CB 1.672 77 residues pruned to eliminate duplicates Z: 73 77.718 2.290 0.920 0.822 0.972 0.639 CB 1.621 73 residues pruned to eliminate duplicates Z: 99 91.203 2.283 0.907 0.815 0.990 0.582 CB 1.625 99 residues pruned to eliminate duplicates Z: 91 88.555 2.270 0.995 0.849 0.956 0.500 CB 1.599 91 residues pruned to eliminate duplicates Z: 76 71.528 2.260 0.881 0.798 0.933 0.453 CB 1.603 76 residues pruned to eliminate duplicates Z: 99 88.819 2.288 0.893 0.823 0.980 0.602 CB 1.599 99 residues pruned to eliminate duplicates Z: 78 76.343 2.271 0.828 0.818 0.987 0.558 CB 1.610 78 residues pruned to eliminate duplicates Z: 104 89.323 2.261 0.924 0.824 0.971 0.534 CB 1.574 104 residues pruned to eliminate duplicates Z: 45 50.355 2.226 0.761 0.763 0.977 0.477 CB 1.569 45 residues pruned to eliminate duplicates Z: 31 48.159 2.289 0.841 0.902 0.967 0.600 CB 1.539 31 residues pruned to eliminate duplicates Z: 45 51.302 2.266 0.765 0.786 0.955 0.614 CB 1.575 45 residues pruned to eliminate duplicates Z: 105 91.378 2.257 1.021 0.805 0.942 0.490 CB 1.598 105 residues pruned to eliminate duplicates Z: 100 90.107 2.289 0.942 0.817 0.970 0.596 CB 1.595 100 residues pruned to eliminate duplicates Z: 72 82.631 2.310 0.932 0.836 1.000 0.648 CB 1.645 72 residues pruned to eliminate duplicates Z: 72 84.149 2.295 1.076 0.839 0.972 0.620 CB 1.611 72 residues pruned to eliminate duplicates Z: 98 92.346 2.292 0.986 0.830 0.969 0.557 CB 1.598 98 residues pruned to eliminate duplicates Z: 79 79.193 2.250 0.973 0.807 0.974 0.590 CB 1.586 79 residues pruned to eliminate duplicates Z: 30 49.491 2.221 0.911 0.925 0.966 0.655 CB 1.574 30 residues pruned to eliminate duplicates Z: 100 92.711 2.277 0.956 0.815 0.980 0.606 CB 1.624 100 residues pruned to eliminate duplicates Z: 42 51.045 2.236 0.875 0.772 0.976 0.488 CB 1.532 42 residues pruned to eliminate duplicates Z: 62 85.177 2.319 1.141 0.879 0.984 0.574 CB 1.619 62 residues pruned to eliminate duplicates Z: 78 76.409 2.248 0.960 0.787 0.961 0.571 CB 1.597 78 residues pruned to eliminate duplicates Z: 48 42.770 2.155 0.764 0.720 0.915 0.489 CB 1.470 48 residues pruned to eliminate duplicates Z: 106 90.066 2.228 1.028 0.810 0.962 0.448 CB 1.545 106 residues pruned to eliminate duplicates Z: 101 88.964 2.253 0.992 0.812 0.960 0.490 CB 1.575 101 residues pruned to eliminate duplicates Z: 104 95.350 2.278 1.044 0.821 0.961 0.650 CB 1.589 105 residues pruned to eliminate duplicates Z: 30 52.769 2.274 0.983 0.910 1.000 0.759 CB 1.541 30 residues pruned to eliminate duplicates Z: 47 48.625 2.209 0.816 0.757 0.935 0.630 CB 1.521 47 residues pruned to eliminate duplicates Z: 100 92.235 2.264 1.039 0.820 0.960 0.576 CB 1.586 100 residues pruned to eliminate duplicates Z: 45 52.849 2.223 0.815 0.776 0.977 0.591 CB 1.584 45 residues pruned to eliminate duplicates Z: 104 92.641 2.281 0.950 0.827 0.971 0.612 CB 1.594 104 residues pruned to eliminate duplicates Z: 47 52.050 2.215 0.863 0.777 0.957 0.543 CB 1.522 47 residues pruned to eliminate duplicates Z: 79 77.553 2.239 0.996 0.815 0.923 0.564 CB 1.619 79 residues pruned to eliminate duplicates Z: 100 92.129 2.279 1.015 0.820 0.949 0.535 CB 1.609 100 residues pruned to eliminate duplicates Z: 44 44.720 2.186 0.791 0.762 0.930 0.558 CB 1.483 44 residues pruned to eliminate duplicates Z: 79 83.842 2.258 0.994 0.832 0.974 0.462 CB 1.625 79 residues pruned to eliminate duplicates Z: 78 84.634 2.285 0.948 0.842 0.974 0.623 CB 1.657 78 residues pruned to eliminate duplicates Z: 39 47.268 2.212 0.818 0.801 0.921 0.526 CB 1.591 39 residues pruned to eliminate duplicates Z: 7 7.011 1.494 0.927 0.651 0.833 0.333 O 1.036 7 residues pruned to eliminate duplicates Z: 45 52.447 2.246 0.836 0.813 0.932 0.659 CB 1.567 45 residues pruned to eliminate duplicates Z: 104 94.554 2.268 0.994 0.833 0.981 0.495 CB 1.577 104 residues pruned to eliminate duplicates Z: 46 50.046 2.233 0.762 0.781 0.933 0.533 CB 1.586 46 residues pruned to eliminate duplicates Z: 48 48.157 2.190 0.795 0.778 0.915 0.511 CB 1.529 48 residues pruned to eliminate duplicates Z: 47 52.041 2.239 0.766 0.818 0.935 0.630 CB 1.575 47 residues pruned to eliminate duplicates Z: 47 52.243 2.186 0.871 0.802 0.913 0.609 CB 1.584 47 residues pruned to eliminate duplicates Z: 46 55.672 2.244 0.798 0.819 0.978 0.578 CB 1.594 46 residues pruned to eliminate duplicates Z: 30 49.127 2.181 0.873 0.944 0.966 0.862 CB 1.602 Z: 30 47.044 2.148 0.789 0.935 1.000 0.862 CB 1.584 30 residues pruned to eliminate duplicates Z: 29 45.218 2.196 0.759 0.927 0.964 0.821 CB 1.607 29 residues pruned to eliminate duplicates Z: 67 58.154 2.085 0.910 0.779 0.970 0.636 CB 1.450 97 residues pruned to eliminate duplicates Z: 62 59.627 2.168 0.888 0.807 0.951 0.639 CB 1.500 62 residues pruned to eliminate duplicates Z: 40 35.863 2.029 0.727 0.733 0.923 0.795 CB 1.441 Z: 30 43.362 2.168 0.716 0.930 0.931 0.793 CA 1.627 35 residues pruned to eliminate duplicates Z: 29 43.333 2.208 0.700 0.946 0.964 0.750 CB 1.564 29 residues pruned to eliminate duplicates Z: 30 48.185 2.171 0.868 0.923 0.966 0.690 CB 1.605 35 residues pruned to eliminate duplicates Z: 29 43.699 2.194 0.677 0.935 1.000 0.750 CB 1.565 29 residues pruned to eliminate duplicates Z: 63 66.274 2.193 0.862 0.839 1.000 0.742 CB 1.538 93 residues pruned to eliminate duplicates Z: 65 62.213 2.163 0.833 0.828 0.969 0.766 CB 1.525 65 residues pruned to eliminate duplicates Z: 63 61.246 2.137 0.950 0.800 0.968 0.532 CB 1.484 63 residues pruned to eliminate duplicates Z: 62 48.939 2.091 0.817 0.708 0.902 0.508 CB 1.514 62 residues pruned to eliminate duplicates Z: 35 43.790 2.121 0.832 0.783 1.000 0.794 CB 1.507 Z: 30 52.872 2.162 1.045 0.924 1.000 0.793 CB 1.559 35 residues pruned to eliminate duplicates Z: 30 45.307 2.105 0.968 0.907 0.966 0.552 CB 1.495 30 residues pruned to eliminate duplicates Z: 63 59.650 2.142 0.936 0.798 0.952 0.629 CB 1.479 63 residues pruned to eliminate duplicates Z: 36 43.780 2.103 0.860 0.806 0.971 0.800 CB 1.490 36 residues pruned to eliminate duplicates Z: 61 60.564 2.178 0.915 0.793 0.967 0.550 CB 1.500 91 residues pruned to eliminate duplicates Z: 37 41.751 2.093 0.817 0.788 0.972 0.722 CB 1.462 Z: 29 51.747 2.201 1.015 0.944 1.000 0.607 CB 1.528 33 residues pruned to eliminate duplicates Z: 22 39.685 2.137 0.787 0.928 1.000 0.762 CA 1.589 22 residues pruned to eliminate duplicates Z: 30 51.042 2.186 0.967 0.943 1.000 0.621 CB 1.528 33 residues pruned to eliminate duplicates Z: 30 48.317 2.177 0.939 0.949 0.966 0.724 CB 1.519 30 residues pruned to eliminate duplicates Z: 61 66.114 2.191 0.968 0.824 0.983 0.767 CB 1.520 91 residues pruned to eliminate duplicates Z: 37 43.165 2.079 0.900 0.778 1.000 0.694 CB 1.426 Z: 25 43.763 2.165 0.920 0.917 1.000 0.708 CB 1.517 25 residues pruned to eliminate duplicates Z: 36 43.939 2.105 0.867 0.813 1.000 0.600 CB 1.439 37 residues pruned to eliminate duplicates 137 residues left after pruning, divided into chains as follows: A: 104 B: 33 CC for partial structure against native data = 46.04 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.549, Connect. = 0.725 for dens.mod. cycle 1 = 0.300, Contrast = 0.637, Connect. = 0.760 for dens.mod. cycle 2 = 0.300, Contrast = 0.774, Connect. = 0.791 for dens.mod. cycle 3 = 0.300, Contrast = 0.791, Connect. = 0.793 for dens.mod. cycle 4 = 0.300, Contrast = 0.810, Connect. = 0.796 for dens.mod. cycle 5 = 0.300, Contrast = 0.815, Connect. = 0.796 for dens.mod. cycle 6 = 0.300, Contrast = 0.824, Connect. = 0.797 for dens.mod. cycle 7 = 0.300, Contrast = 0.826, Connect. = 0.798 for dens.mod. cycle 8 = 0.300, Contrast = 0.831, Connect. = 0.799 for dens.mod. cycle 9 = 0.300, Contrast = 0.831, Connect. = 0.798 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 774 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: 25 39.919 2.257 0.642 0.943 0.958 0.625 CB 1.589 B: 32 57.073 2.307 0.880 0.934 1.000 0.935 CA 1.647 C: 26 42.383 2.251 0.692 0.947 0.960 0.800 CB 1.602 25 residues pruned to eliminate duplicates D: 31 61.016 2.372 0.903 0.940 1.000 0.900 CA 1.713 32 residues pruned to eliminate duplicates E: 30 52.803 2.163 1.070 0.932 1.000 0.655 CB 1.529 F: 26 51.606 2.278 0.976 0.956 0.960 0.840 CB 1.640 26 residues pruned to eliminate duplicates G: 32 56.264 2.267 0.885 0.953 0.968 0.839 CA 1.682 33 residues pruned to eliminate duplicates H: 26 50.070 2.274 0.874 0.944 1.000 0.840 CB 1.627 26 residues pruned to eliminate duplicates I: 26 45.485 2.269 0.779 0.956 0.960 0.840 CB 1.612 26 residues pruned to eliminate duplicates J: 26 40.838 2.260 0.598 0.952 0.960 0.720 CB 1.623 26 residues pruned to eliminate duplicates K: 26 40.299 2.231 0.599 0.959 0.960 0.800 CB 1.613 26 residues pruned to eliminate duplicates L: 26 47.773 2.255 0.969 0.939 0.960 0.520 CB 1.558 26 residues pruned to eliminate duplicates M: 46 50.027 2.223 0.768 0.798 0.956 0.600 CB 1.530 N: 31 59.094 2.347 0.860 0.938 1.000 0.833 CA 1.719 30 residues pruned to eliminate duplicates O: 25 49.654 2.312 0.937 0.957 0.958 0.833 CB 1.621 25 residues pruned to eliminate duplicates P: 31 61.843 2.340 0.925 0.957 0.967 0.867 CA 1.779 31 residues pruned to eliminate duplicates Q: 31 63.133 2.333 0.928 0.936 1.000 0.733 CB 1.784 31 residues pruned to eliminate duplicates R: 32 62.143 2.277 1.049 0.954 0.968 0.871 CA 1.700 32 residues pruned to eliminate duplicates S: 33 53.560 2.235 0.891 0.939 1.000 0.781 CA 1.557 33 residues pruned to eliminate duplicates T: 29 45.537 2.191 0.796 0.932 0.964 0.929 CB 1.584 29 residues pruned to eliminate duplicates U: 31 62.493 2.361 1.015 0.932 0.967 0.833 CA 1.733 31 residues pruned to eliminate duplicates V: 34 53.106 2.206 0.911 0.923 0.970 0.848 CA 1.590 34 residues pruned to eliminate duplicates W: 32 47.547 2.288 0.663 0.896 1.000 0.774 CA 1.608 32 residues pruned to eliminate duplicates X: 25 42.610 2.268 0.594 0.949 1.000 0.958 CA 1.661 25 residues pruned to eliminate duplicates Y: 31 64.097 2.372 1.008 0.934 0.967 0.767 CA 1.772 31 residues pruned to eliminate duplicates Z: 31 42.732 2.147 1.019 0.912 0.967 0.567 CB 1.318 31 residues pruned to eliminate duplicates Z: 31 45.809 2.199 0.947 0.891 0.967 0.500 CB 1.452 31 residues pruned to eliminate duplicates Z: 30 43.089 2.178 0.846 0.913 0.966 0.586 CB 1.458 30 residues pruned to eliminate duplicates Z: 62 70.242 2.205 0.945 0.882 0.934 0.492 CB 1.623 64 residues pruned to eliminate duplicates Z: 28 47.792 2.244 0.877 0.938 1.000 0.630 CB 1.518 28 residues pruned to eliminate duplicates Z: 32 61.112 2.305 0.994 0.950 0.968 0.774 CA 1.703 32 residues pruned to eliminate duplicates Z: 31 42.373 2.139 0.970 0.891 0.967 0.733 CB 1.366 31 residues pruned to eliminate duplicates Z: 31 51.797 2.328 0.692 0.951 1.000 0.833 CA 1.654 31 residues pruned to eliminate duplicates Z: 30 36.720 2.201 0.517 0.900 1.000 0.862 CB 1.459 30 residues pruned to eliminate duplicates Z: 26 54.934 2.274 1.145 0.951 0.960 0.680 CB 1.616 26 residues pruned to eliminate duplicates Z: 30 57.955 2.363 0.798 0.950 1.000 0.931 CA 1.748 30 residues pruned to eliminate duplicates Z: 26 53.466 2.280 1.062 0.943 0.960 0.600 CB 1.641 26 residues pruned to eliminate duplicates Z: 29 47.201 2.211 0.895 0.937 0.964 0.786 CB 1.536 29 residues pruned to eliminate duplicates Z: 31 49.950 2.323 0.660 0.939 1.000 0.900 CA 1.644 31 residues pruned to eliminate duplicates Z: 29 44.118 2.195 0.682 0.954 1.000 0.679 CB 1.553 29 residues pruned to eliminate duplicates Z: 31 38.163 2.170 0.696 0.881 0.933 0.833 CB 1.468 31 residues pruned to eliminate duplicates Z: 26 54.115 2.280 1.170 0.947 0.960 0.720 CB 1.574 26 residues pruned to eliminate duplicates Z: 30 37.586 2.096 0.585 0.923 1.000 0.862 CB 1.477 30 residues pruned to eliminate duplicates Z: 29 37.313 2.290 0.501 0.917 0.964 0.929 CB 1.501 29 residues pruned to eliminate duplicates Z: 29 37.206 2.290 0.639 0.914 0.929 0.679 CB 1.427 29 residues pruned to eliminate duplicates Z: 32 53.893 2.285 0.880 0.949 0.935 0.742 CA 1.662 32 residues pruned to eliminate duplicates Z: 30 45.567 2.238 1.032 0.916 0.931 0.552 CB 1.411 30 residues pruned to eliminate duplicates Z: 32 61.703 2.312 0.984 0.944 1.000 0.839 CA 1.673 32 residues pruned to eliminate duplicates Z: 30 48.046 2.220 0.936 0.889 0.966 0.483 CB 1.548 30 residues pruned to eliminate duplicates Z: 29 44.204 2.205 0.884 0.912 0.929 0.607 CB 1.534 29 residues pruned to eliminate duplicates Z: 33 59.996 2.271 0.953 0.926 0.969 0.500 CA 1.731 33 residues pruned to eliminate duplicates Z: 32 63.518 2.302 1.066 0.944 0.968 0.548 CB 1.717 32 residues pruned to eliminate duplicates Z: 30 45.460 2.174 0.816 0.921 0.966 0.828 CB 1.558 30 residues pruned to eliminate duplicates Z: 28 44.626 2.224 0.894 0.934 0.926 0.630 CB 1.535 28 residues pruned to eliminate duplicates Z: 30 51.819 2.187 0.927 0.939 1.000 0.586 CB 1.586 30 residues pruned to eliminate duplicates Z: 31 45.882 2.283 0.662 0.910 0.967 0.900 CA 1.620 31 residues pruned to eliminate duplicates Z: 28 47.109 2.236 0.802 0.935 1.000 0.815 CB 1.568 28 residues pruned to eliminate duplicates Z: 29 41.443 2.227 0.716 0.916 0.964 0.750 CB 1.501 29 residues pruned to eliminate duplicates Z: 105 91.401 2.269 1.009 0.828 0.952 0.577 CB 1.555 101 residues pruned to eliminate duplicates Z: 25 46.005 2.285 0.711 0.955 1.000 0.958 CB 1.651 25 residues pruned to eliminate duplicates Z: 32 56.485 2.306 0.816 0.943 1.000 0.871 CA 1.679 32 residues pruned to eliminate duplicates Z: 31 63.973 2.334 1.086 0.955 0.967 0.900 CA 1.705 31 residues pruned to eliminate duplicates Z: 6 10.021 2.047 0.195 0.748 1.000 0.800 CA 1.467 6 residues pruned to eliminate duplicates Z: 32 64.468 2.321 1.033 0.938 0.968 0.516 CB 1.763 32 residues pruned to eliminate duplicates Z: 7 9.395 1.684 0.556 0.720 0.833 0.500 CA 1.440 7 residues pruned to eliminate duplicates Z: 26 50.240 2.253 1.074 0.949 0.960 0.480 CB 1.546 26 residues pruned to eliminate duplicates Z: 32 59.141 2.292 0.948 0.946 0.968 0.742 CA 1.700 32 residues pruned to eliminate duplicates Z: 29 42.507 2.225 0.788 0.916 0.893 0.821 CB 1.598 29 residues pruned to eliminate duplicates Z: 20 44.210 2.261 1.097 0.956 1.000 0.579 CB 1.470 20 residues pruned to eliminate duplicates Z: 30 43.675 2.213 0.933 0.888 0.966 0.621 CB 1.415 30 residues pruned to eliminate duplicates Z: 31 40.830 2.082 0.632 0.924 1.000 0.833 CA 1.539 31 residues pruned to eliminate duplicates Z: 29 44.615 2.204 0.626 0.955 1.000 0.964 CB 1.616 29 residues pruned to eliminate duplicates Z: 45 50.106 2.237 0.756 0.805 0.955 0.523 CB 1.544 45 residues pruned to eliminate duplicates Z: 105 92.201 2.261 0.989 0.824 0.962 0.654 CB 1.580 106 residues pruned to eliminate duplicates Z: 29 36.475 2.246 0.444 0.951 1.000 0.929 CB 1.465 29 residues pruned to eliminate duplicates Z: 26 38.807 2.236 0.483 0.941 1.000 1.000 CB 1.625 26 residues pruned to eliminate duplicates Z: 75 81.551 2.307 0.950 0.838 0.973 0.541 CB 1.619 75 residues pruned to eliminate duplicates Z: 23 40.137 2.353 0.495 0.964 0.955 0.773 CA 1.741 23 residues pruned to eliminate duplicates Z: 30 45.881 2.140 0.869 0.944 1.000 0.655 CB 1.474 30 residues pruned to eliminate duplicates Z: 28 45.973 2.222 0.768 0.952 0.963 0.815 CB 1.611 28 residues pruned to eliminate duplicates Z: 31 35.863 2.186 0.503 0.878 0.967 0.867 CB 1.496 31 residues pruned to eliminate duplicates Z: 30 65.579 2.372 1.133 0.943 0.966 0.414 CB 1.727 30 residues pruned to eliminate duplicates Z: 28 39.692 2.252 0.879 0.921 0.963 0.444 CB 1.319 28 residues pruned to eliminate duplicates Z: 31 64.239 2.340 0.992 0.941 1.000 0.533 CB 1.745 31 residues pruned to eliminate duplicates Z: 29 48.004 2.200 0.970 0.908 0.964 0.607 CB 1.542 29 residues pruned to eliminate duplicates Z: 31 62.852 2.345 0.988 0.953 0.967 0.633 CA 1.753 31 residues pruned to eliminate duplicates Z: 31 50.519 2.284 0.731 0.951 0.967 0.867 CA 1.663 31 residues pruned to eliminate duplicates Z: 29 47.842 2.300 0.825 0.921 1.000 0.750 CB 1.515 29 residues pruned to eliminate duplicates Z: 26 48.281 2.237 1.184 0.934 0.920 0.400 CB 1.498 26 residues pruned to eliminate duplicates Z: 29 39.744 2.169 0.558 0.941 1.000 0.929 CB 1.542 29 residues pruned to eliminate duplicates Z: 31 65.231 2.338 1.063 0.958 0.967 0.800 CB 1.752 31 residues pruned to eliminate duplicates Z: 26 44.089 2.219 0.730 0.948 1.000 0.800 CB 1.587 26 residues pruned to eliminate duplicates Z: 30 45.280 2.181 0.922 0.913 0.931 0.586 CB 1.525 30 residues pruned to eliminate duplicates Z: 28 50.686 2.209 1.042 0.941 1.000 0.556 CB 1.501 28 residues pruned to eliminate duplicates Z: 30 38.344 2.227 0.506 0.891 1.000 0.793 CB 1.526 30 residues pruned to eliminate duplicates Z: 30 45.529 2.204 0.972 0.917 0.966 0.690 CB 1.422 30 residues pruned to eliminate duplicates Z: 10 11.337 1.845 0.452 0.679 1.000 0.556 CB 1.195 9 residues pruned to eliminate duplicates Z: 74 69.231 2.252 0.849 0.790 0.959 0.466 CB 1.573 74 residues pruned to eliminate duplicates Z: 28 49.496 2.238 0.988 0.948 0.963 0.444 CB 1.535 28 residues pruned to eliminate duplicates Z: 30 51.011 2.185 1.050 0.949 0.966 0.517 CB 1.512 30 residues pruned to eliminate duplicates Z: 25 44.782 2.277 0.735 0.948 0.958 0.917 CA 1.668 25 residues pruned to eliminate duplicates Z: 30 39.626 2.166 0.584 0.897 0.966 0.793 CB 1.590 30 residues pruned to eliminate duplicates Z: 27 46.970 2.219 0.812 0.948 0.962 0.615 CB 1.645 27 residues pruned to eliminate duplicates Z: 20 37.686 2.216 0.725 0.953 0.947 0.579 CB 1.643 20 residues pruned to eliminate duplicates Z: 76 82.344 2.299 0.978 0.834 0.960 0.560 CB 1.633 76 residues pruned to eliminate duplicates Z: 25 39.004 2.231 0.593 0.948 1.000 0.958 CB 1.548 25 residues pruned to eliminate duplicates Z: 29 38.989 2.199 0.498 0.946 0.964 0.929 CB 1.604 29 residues pruned to eliminate duplicates Z: 31 53.323 2.320 0.795 0.943 1.000 0.867 CA 1.619 31 residues pruned to eliminate duplicates Z: 26 50.389 2.259 1.057 0.956 1.000 0.440 CB 1.489 26 residues pruned to eliminate duplicates Z: 31 44.395 2.226 0.823 0.886 0.967 0.600 CB 1.491 31 residues pruned to eliminate duplicates Z: 28 51.860 2.278 1.058 0.947 1.000 0.444 CB 1.472 28 residues pruned to eliminate duplicates Z: 29 49.092 2.197 1.012 0.930 1.000 0.536 CB 1.467 29 residues pruned to eliminate duplicates Z: 33 41.218 2.077 0.928 0.852 0.969 0.406 CB 1.389 33 residues pruned to eliminate duplicates Z: 33 54.146 2.220 0.989 0.921 0.906 0.500 CB 1.683 33 residues pruned to eliminate duplicates Z: 6 5.639 1.717 0.281 0.574 1.000 0.600 CB 1.067 Z: 32 56.620 2.283 0.970 0.928 0.968 0.839 CA 1.637 32 residues pruned to eliminate duplicates Z: 77 80.966 2.284 0.888 0.840 0.974 0.711 CB 1.650 77 residues pruned to eliminate duplicates Z: 22 40.146 2.259 0.769 0.894 0.952 0.667 CB 1.650 22 residues pruned to eliminate duplicates Z: 28 54.486 2.236 1.122 0.958 1.000 0.481 CB 1.516 28 residues pruned to eliminate duplicates Z: 26 42.074 2.205 0.685 0.933 1.000 0.880 CB 1.580 26 residues pruned to eliminate duplicates Z: 24 30.978 2.111 0.711 0.876 0.957 0.739 CB 1.359 24 residues pruned to eliminate duplicates Z: 21 31.111 2.029 0.786 0.907 0.950 0.600 CB 1.436 21 residues pruned to eliminate duplicates Z: 26 45.553 2.239 0.825 0.941 0.960 0.920 CB 1.612 26 residues pruned to eliminate duplicates Z: 31 43.136 2.197 0.890 0.878 0.933 0.600 CB 1.475 31 residues pruned to eliminate duplicates Z: 105 84.973 2.263 0.783 0.798 0.962 0.692 CB 1.655 105 residues pruned to eliminate duplicates Z: 25 32.696 2.072 0.815 0.915 0.958 0.458 CB 1.309 25 residues pruned to eliminate duplicates Z: 70 75.627 2.265 0.901 0.853 0.971 0.565 CB 1.610 70 residues pruned to eliminate duplicates Z: 11 16.309 1.899 0.694 0.837 0.900 0.800 CA 1.332 11 residues pruned to eliminate duplicates Z: 28 36.495 2.203 0.795 0.906 0.852 0.444 CB 1.483 28 residues pruned to eliminate duplicates Z: 30 35.077 2.089 0.715 0.884 0.931 0.552 CB 1.411 30 residues pruned to eliminate duplicates Z: 30 44.712 2.233 0.978 0.902 0.931 0.655 CB 1.440 30 residues pruned to eliminate duplicates Z: 31 38.382 2.189 0.525 0.872 1.000 0.867 CB 1.529 31 residues pruned to eliminate duplicates Z: 31 51.681 2.083 1.117 0.942 1.000 0.567 CB 1.484 30 residues pruned to eliminate duplicates Z: 33 55.558 2.235 0.907 0.917 0.969 0.719 CA 1.679 33 residues pruned to eliminate duplicates Z: 24 56.465 2.349 1.176 0.958 0.957 0.609 CB 1.652 24 residues pruned to eliminate duplicates Z: 99 93.925 2.285 0.961 0.835 0.980 0.551 CB 1.619 99 residues pruned to eliminate duplicates Z: 29 38.851 2.159 0.627 0.925 0.964 0.857 CB 1.521 29 residues pruned to eliminate duplicates Z: 25 46.505 2.265 1.145 0.932 0.917 0.500 CB 1.489 25 residues pruned to eliminate duplicates Z: 13 29.440 2.226 0.615 0.882 1.000 0.583 CB 1.712 13 residues pruned to eliminate duplicates Z: 65 62.125 2.164 0.789 0.839 0.984 0.641 CB 1.521 96 residues pruned to eliminate duplicates Z: 33 45.039 2.180 0.754 0.908 0.969 0.750 CA 1.527 33 residues pruned to eliminate duplicates Z: 64 65.774 2.198 0.857 0.845 0.968 0.683 CB 1.560 64 residues pruned to eliminate duplicates Z: 31 40.772 2.064 0.756 0.806 1.000 0.767 CB 1.572 31 residues pruned to eliminate duplicates Z: 6 7.676 1.871 0.210 0.688 1.000 0.800 CB 1.276 6 residues pruned to eliminate duplicates 6 0.909 1.306 0.214 0.295 0.600 0.400 CB 0.537 ? Z: 34 38.454 2.146 0.542 0.855 1.000 0.848 CB 1.493 Z: 32 43.644 2.166 0.755 0.856 0.968 0.645 CB 1.571 32 residues pruned to eliminate duplicates Z: 14 13.014 1.926 0.492 0.626 0.846 0.615 CB 1.318 14 residues pruned to eliminate duplicates Z: 63 55.541 2.137 0.886 0.800 0.935 0.516 CB 1.439 97 residues pruned to eliminate duplicates Z: 9 7.191 1.833 0.401 0.561 0.625 0.625 CB 1.492 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 30 43.123 2.201 0.746 0.882 0.966 0.759 CB 1.561 30 residues pruned to eliminate duplicates Z: 28 51.155 2.288 0.889 0.892 1.000 0.852 CB 1.636 28 residues pruned to eliminate duplicates Z: 66 64.464 2.173 0.788 0.843 1.000 0.815 CB 1.533 66 residues pruned to eliminate duplicates Z: 66 56.761 2.152 0.693 0.832 0.969 0.846 CB 1.497 66 residues pruned to eliminate duplicates Z: 65 63.678 2.176 0.798 0.855 1.000 0.828 CB 1.500 65 residues pruned to eliminate duplicates Z: 25 46.445 2.300 0.770 0.957 0.958 0.833 CB 1.668 25 residues pruned to eliminate duplicates Z: 28 48.612 2.295 0.812 0.883 1.000 0.741 CB 1.626 28 residues pruned to eliminate duplicates Z: 29 47.716 2.258 0.806 0.892 1.000 0.679 CB 1.588 29 residues pruned to eliminate duplicates Z: 65 60.245 2.182 0.718 0.825 0.984 0.812 CB 1.540 65 residues pruned to eliminate duplicates Z: 26 48.257 2.249 0.845 0.943 1.000 0.720 CB 1.612 26 residues pruned to eliminate duplicates Z: 28 47.439 2.277 0.848 0.883 0.963 0.630 CB 1.630 28 residues pruned to eliminate duplicates Z: 29 48.691 2.258 0.857 0.875 1.000 0.643 CB 1.596 29 residues pruned to eliminate duplicates Z: 63 64.634 2.192 0.878 0.826 0.984 0.790 CB 1.529 63 residues pruned to eliminate duplicates Z: 64 64.477 2.200 0.758 0.855 1.000 0.841 CB 1.550 64 residues pruned to eliminate duplicates Z: 69 59.272 2.114 0.741 0.816 1.000 0.779 CB 1.485 69 residues pruned to eliminate duplicates Z: 65 69.843 2.183 0.925 0.851 1.000 0.734 CB 1.538 65 residues pruned to eliminate duplicates Z: 65 65.326 2.173 0.816 0.844 1.000 0.781 CB 1.540 65 residues pruned to eliminate duplicates Z: 28 53.215 2.289 1.013 0.880 1.000 0.667 CB 1.611 28 residues pruned to eliminate duplicates Z: 30 53.571 2.228 1.082 0.856 1.000 0.655 CB 1.581 30 residues pruned to eliminate duplicates Z: 52 64.055 2.236 1.053 0.845 1.000 0.647 CB 1.452 52 residues pruned to eliminate duplicates Z: 29 53.608 2.254 1.077 0.894 1.000 0.607 CB 1.553 29 residues pruned to eliminate duplicates Z: 26 53.900 2.265 1.225 0.939 0.960 0.360 CB 1.548 26 residues pruned to eliminate duplicates Z: 30 44.899 2.197 0.996 0.888 0.931 0.586 CB 1.471 30 residues pruned to eliminate duplicates Z: 65 64.317 2.173 0.909 0.834 0.969 0.719 CB 1.499 65 residues pruned to eliminate duplicates Z: 27 49.894 2.280 1.062 0.849 0.962 0.500 CB 1.604 27 residues pruned to eliminate duplicates Z: 89 83.854 2.292 0.859 0.848 0.955 0.705 CB 1.630 89 residues pruned to eliminate duplicates Z: 102 84.231 2.282 0.818 0.801 0.950 0.772 CB 1.634 102 residues pruned to eliminate duplicates Z: 104 88.921 2.276 0.898 0.806 0.951 0.650 CB 1.632 104 residues pruned to eliminate duplicates Z: 105 86.186 2.273 0.860 0.818 0.933 0.635 CB 1.627 105 residues pruned to eliminate duplicates Z: 90 84.260 2.302 0.818 0.851 0.966 0.775 CB 1.635 90 residues pruned to eliminate duplicates Z: 90 87.506 2.308 0.857 0.850 0.978 0.674 CB 1.639 90 residues pruned to eliminate duplicates Z: 90 93.695 2.306 0.970 0.843 0.978 0.640 CB 1.665 90 residues pruned to eliminate duplicates Z: 62 71.978 2.319 0.803 0.875 0.967 0.836 CB 1.656 62 residues pruned to eliminate duplicates Z: 72 69.043 2.301 0.677 0.815 0.972 0.718 CB 1.661 72 residues pruned to eliminate duplicates Z: 103 90.130 2.294 0.884 0.815 0.971 0.657 CB 1.618 103 residues pruned to eliminate duplicates Z: 35 56.929 2.340 0.889 0.844 0.971 0.853 CA 1.693 35 residues pruned to eliminate duplicates Z: 103 83.371 2.271 0.830 0.790 0.951 0.627 CB 1.620 103 residues pruned to eliminate duplicates Z: 60 74.591 2.301 0.992 0.857 0.932 0.610 CB 1.674 60 residues pruned to eliminate duplicates Z: 99 89.769 2.296 0.850 0.814 0.980 0.622 CB 1.659 99 residues pruned to eliminate duplicates Z: 77 77.090 2.278 0.826 0.827 0.987 0.671 CB 1.624 77 residues pruned to eliminate duplicates Z: 62 71.731 2.323 0.802 0.875 0.951 0.754 CB 1.678 62 residues pruned to eliminate duplicates Z: 90 87.670 2.297 0.942 0.838 0.955 0.663 CB 1.630 90 residues pruned to eliminate duplicates Z: 76 75.692 2.289 0.828 0.805 0.973 0.653 CB 1.645 76 residues pruned to eliminate duplicates Z: 73 75.680 2.284 0.893 0.809 0.944 0.639 CB 1.668 73 residues pruned to eliminate duplicates Z: 80 72.919 2.269 0.799 0.803 0.949 0.671 CB 1.625 80 residues pruned to eliminate duplicates Z: 100 91.387 2.283 0.891 0.823 0.990 0.657 CB 1.624 100 residues pruned to eliminate duplicates Z: 105 89.102 2.262 0.918 0.801 0.962 0.548 CB 1.610 105 residues pruned to eliminate duplicates Z: 105 91.709 2.265 0.937 0.808 0.971 0.606 CB 1.614 105 residues pruned to eliminate duplicates Z: 106 84.215 2.264 0.801 0.817 0.952 0.600 CB 1.606 106 residues pruned to eliminate duplicates Z: 105 86.742 2.276 0.844 0.818 0.942 0.596 CB 1.632 105 residues pruned to eliminate duplicates Z: 71 84.847 2.333 1.002 0.834 0.971 0.614 CB 1.676 71 residues pruned to eliminate duplicates Z: 32 60.727 2.294 1.089 0.945 0.935 0.484 CB 1.684 32 residues pruned to eliminate duplicates Z: 104 90.730 2.277 0.847 0.809 0.990 0.650 CB 1.640 104 residues pruned to eliminate duplicates Z: 31 66.997 2.340 1.173 0.950 0.933 0.700 CA 1.778 31 residues pruned to eliminate duplicates Z: 77 71.585 2.266 0.734 0.782 0.974 0.605 CB 1.674 77 residues pruned to eliminate duplicates Z: 104 86.567 2.270 0.846 0.817 0.961 0.631 CB 1.607 104 residues pruned to eliminate duplicates Z: 104 91.668 2.285 0.931 0.820 0.951 0.612 CB 1.630 104 residues pruned to eliminate duplicates Z: 105 90.147 2.284 0.909 0.814 0.952 0.500 CB 1.622 105 residues pruned to eliminate duplicates Z: 103 91.738 2.290 0.935 0.805 0.961 0.578 CB 1.635 103 residues pruned to eliminate duplicates Z: 103 86.754 2.289 0.877 0.818 0.941 0.647 CB 1.611 103 residues pruned to eliminate duplicates Z: 104 90.436 2.286 0.919 0.812 0.951 0.660 CB 1.628 104 residues pruned to eliminate duplicates Z: 105 85.102 2.266 0.858 0.808 0.952 0.577 CB 1.592 105 residues pruned to eliminate duplicates Z: 46 41.731 2.235 0.520 0.757 0.933 0.600 CB 1.561 46 residues pruned to eliminate duplicates Z: 54 72.075 2.346 0.871 0.897 0.962 0.642 CB 1.677 54 residues pruned to eliminate duplicates Z: 105 83.661 2.243 0.895 0.789 0.942 0.529 CB 1.589 105 residues pruned to eliminate duplicates Z: 103 93.187 2.297 0.930 0.819 0.961 0.549 CB 1.643 103 residues pruned to eliminate duplicates Z: 42 46.251 2.209 0.767 0.785 0.951 0.610 CB 1.513 42 residues pruned to eliminate duplicates Z: 49 47.556 2.185 0.754 0.773 0.938 0.604 CB 1.501 49 residues pruned to eliminate duplicates Z: 77 82.827 2.294 0.909 0.830 0.987 0.539 CB 1.652 77 residues pruned to eliminate duplicates Z: 73 74.432 2.268 0.957 0.808 0.931 0.681 CB 1.624 73 residues pruned to eliminate duplicates Z: 104 87.870 2.265 0.939 0.807 0.971 0.544 CB 1.553 104 residues pruned to eliminate duplicates Z: 100 85.165 2.274 0.911 0.806 0.949 0.475 CB 1.588 100 residues pruned to eliminate duplicates Z: 105 89.380 2.269 0.904 0.811 0.962 0.538 CB 1.610 105 residues pruned to eliminate duplicates Z: 102 94.446 2.280 0.976 0.814 0.980 0.515 CB 1.619 102 residues pruned to eliminate duplicates Z: 72 77.565 2.287 0.979 0.800 0.972 0.479 CB 1.610 72 residues pruned to eliminate duplicates Z: 77 75.674 2.264 0.856 0.811 0.974 0.632 CB 1.618 77 residues pruned to eliminate duplicates Z: 45 50.816 2.254 0.808 0.750 0.977 0.568 CB 1.538 45 residues pruned to eliminate duplicates Z: 105 89.292 2.273 0.936 0.818 0.952 0.567 CB 1.586 105 residues pruned to eliminate duplicates Z: 105 90.289 2.270 0.990 0.803 0.952 0.500 CB 1.580 105 residues pruned to eliminate duplicates Z: 46 48.579 2.206 0.823 0.733 0.956 0.622 CB 1.528 46 residues pruned to eliminate duplicates Z: 100 90.333 2.285 0.918 0.816 0.980 0.465 CB 1.607 100 residues pruned to eliminate duplicates Z: 57 44.971 2.187 0.676 0.718 0.911 0.625 CB 1.478 57 residues pruned to eliminate duplicates Z: 103 92.784 2.298 0.984 0.817 0.941 0.588 CB 1.626 103 residues pruned to eliminate duplicates Z: 47 48.773 2.227 0.799 0.760 0.957 0.478 CB 1.490 47 residues pruned to eliminate duplicates Z: 46 42.219 2.191 0.727 0.747 0.911 0.578 CB 1.463 46 residues pruned to eliminate duplicates Z: 77 70.428 2.250 0.874 0.801 0.947 0.605 CB 1.555 77 residues pruned to eliminate duplicates Z: 47 45.157 2.202 0.721 0.814 0.891 0.500 CB 1.500 47 residues pruned to eliminate duplicates Z: 101 87.588 2.254 0.941 0.821 0.950 0.510 CB 1.595 101 residues pruned to eliminate duplicates Z: 73 78.246 2.286 0.918 0.822 0.972 0.653 CB 1.637 73 residues pruned to eliminate duplicates Z: 78 81.283 2.263 0.945 0.836 0.987 0.403 CB 1.596 78 residues pruned to eliminate duplicates Z: 76 86.464 2.308 1.008 0.837 0.973 0.547 CB 1.656 78 residues pruned to eliminate duplicates Z: 6 5.706 1.536 0.690 0.407 1.000 0.600 CA 1.084 6 residues pruned to eliminate duplicates Z: 76 79.034 2.292 0.963 0.826 0.920 0.653 CB 1.663 76 residues pruned to eliminate duplicates Z: 22 22.306 2.071 0.417 0.640 0.952 0.667 CB 1.527 20 residues pruned to eliminate duplicates Z: 7 11.296 2.114 0.535 0.588 1.000 0.667 CA 1.306 7 residues pruned to eliminate duplicates Z: 78 79.952 2.292 0.913 0.836 0.961 0.571 CB 1.619 78 residues pruned to eliminate duplicates Z: 103 97.626 2.305 0.962 0.830 0.990 0.627 CB 1.623 103 residues pruned to eliminate duplicates Z: 20 23.351 2.126 0.463 0.621 0.947 0.526 CB 1.622 21 residues pruned to eliminate duplicates Z: 6 7.084 1.724 0.713 0.417 0.800 0.600 CA 1.463 6 residues pruned to eliminate duplicates Z: 78 82.004 2.279 0.934 0.833 0.974 0.597 CB 1.633 78 residues pruned to eliminate duplicates Z: 104 90.005 2.289 0.906 0.825 0.961 0.583 CB 1.596 104 residues pruned to eliminate duplicates Z: 35 38.763 2.089 0.706 0.778 0.971 0.912 CB 1.504 Z: 29 39.011 2.177 0.599 0.909 0.964 0.821 CB 1.559 29 residues pruned to eliminate duplicates Z: 66 60.290 2.151 0.858 0.794 0.969 0.692 CB 1.492 66 residues pruned to eliminate duplicates Z: 30 39.979 2.167 0.551 0.924 0.966 0.793 CB 1.607 34 residues pruned to eliminate duplicates Z: 29 44.212 2.206 0.717 0.923 1.000 0.714 CB 1.551 30 residues pruned to eliminate duplicates Z: 28 49.999 2.243 0.962 0.921 1.000 0.667 CB 1.539 30 residues pruned to eliminate duplicates Z: 30 46.578 2.200 0.821 0.931 0.966 0.793 CB 1.563 29 residues pruned to eliminate duplicates Z: 30 45.561 2.187 0.871 0.909 0.931 0.655 CB 1.575 30 residues pruned to eliminate duplicates Z: 37 36.915 2.066 0.597 0.804 1.000 0.750 CB 1.430 37 residues pruned to eliminate duplicates Z: 63 61.958 2.174 0.855 0.802 0.984 0.694 CB 1.523 63 residues pruned to eliminate duplicates Z: 38 42.534 2.067 0.795 0.805 1.000 0.838 CB 1.443 33 residues pruned to eliminate duplicates Z: 29 51.830 2.214 1.000 0.944 1.000 0.750 CB 1.531 29 residues pruned to eliminate duplicates Z: 37 38.885 2.091 0.747 0.784 0.972 0.722 CB 1.421 37 residues pruned to eliminate duplicates Z: 64 56.536 2.145 0.790 0.805 0.952 0.540 CB 1.493 98 residues pruned to eliminate duplicates Z: 39 35.939 2.034 0.668 0.788 1.000 0.605 CB 1.335 Z: 28 48.349 2.241 0.945 0.929 0.963 0.481 CB 1.551 34 residues pruned to eliminate duplicates Z: 29 49.552 2.203 1.011 0.952 0.964 0.500 CB 1.510 28 residues pruned to eliminate duplicates Z: 29 50.613 2.209 0.970 0.953 1.000 0.500 CB 1.513 33 residues pruned to eliminate duplicates Z: 29 49.157 2.212 0.890 0.933 1.000 0.714 CB 1.550 29 residues pruned to eliminate duplicates Z: 37 42.056 2.080 0.809 0.805 1.000 0.639 CB 1.428 37 residues pruned to eliminate duplicates Z: 37 38.492 2.065 0.709 0.819 1.000 0.750 CB 1.378 33 residues pruned to eliminate duplicates Z: 30 47.585 2.136 1.012 0.942 1.000 0.655 CB 1.426 33 residues pruned to eliminate duplicates Z: 29 51.061 2.229 0.954 0.942 1.000 0.607 CB 1.536 30 residues pruned to eliminate duplicates Z: 29 50.121 2.230 0.958 0.925 1.000 0.607 CB 1.522 29 residues pruned to eliminate duplicates Z: 29 50.158 2.223 0.964 0.934 1.000 0.679 CB 1.514 29 residues pruned to eliminate duplicates Z: 65 62.915 2.176 0.818 0.841 1.000 0.688 CB 1.482 95 residues pruned to eliminate duplicates Z: 38 43.171 2.081 0.844 0.811 1.000 0.703 CB 1.410 Z: 29 43.061 2.193 0.900 0.912 0.964 0.607 CB 1.434 29 residues pruned to eliminate duplicates Z: 66 62.779 2.157 0.842 0.842 0.969 0.631 CB 1.507 104 residues pruned to eliminate duplicates Z: 64 60.203 2.153 0.882 0.824 0.952 0.460 CB 1.484 64 residues pruned to eliminate duplicates 104 residues left after pruning, divided into chains as follows: A: 104 CC for partial structure against native data = 36.73 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.577, Connect. = 0.712 for dens.mod. cycle 1 = 0.300, Contrast = 0.666, Connect. = 0.747 for dens.mod. cycle 2 = 0.300, Contrast = 0.788, Connect. = 0.782 for dens.mod. cycle 3 = 0.300, Contrast = 0.803, Connect. = 0.786 for dens.mod. cycle 4 = 0.300, Contrast = 0.816, Connect. = 0.791 for dens.mod. cycle 5 = 0.300, Contrast = 0.821, Connect. = 0.792 for dens.mod. cycle 6 = 0.300, Contrast = 0.826, Connect. = 0.795 for dens.mod. cycle 7 = 0.300, Contrast = 0.828, Connect. = 0.795 for dens.mod. cycle 8 = 0.300, Contrast = 0.829, Connect. = 0.796 for dens.mod. cycle 9 = 0.300, Contrast = 0.829, Connect. = 0.796 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 850 peaks > 0.5 sigma used to seed fragment search Space for about 238 unique residues taking solvent into account 164 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 26 45.074 2.285 0.735 0.953 0.960 0.760 CB 1.630 B: 25 50.390 2.326 0.844 0.944 1.000 0.750 CB 1.661 26 residues pruned to eliminate duplicates C: 31 70.618 2.417 1.066 0.943 1.000 0.667 CA 1.789 D: 26 47.314 2.290 0.723 0.950 1.000 0.760 CB 1.653 26 residues pruned to eliminate duplicates E: 31 57.384 2.387 0.834 0.931 1.000 0.833 CA 1.673 31 residues pruned to eliminate duplicates F: 25 48.151 2.322 0.762 0.946 1.000 0.833 CB 1.662 25 residues pruned to eliminate duplicates G: 26 48.962 2.283 0.790 0.954 1.000 0.840 CB 1.648 26 residues pruned to eliminate duplicates H: 25 37.835 2.279 0.498 0.936 1.000 0.792 CB 1.576 25 residues pruned to eliminate duplicates I: 31 66.842 2.402 1.072 0.935 0.967 0.667 CA 1.768 31 residues pruned to eliminate duplicates J: 32 54.637 2.342 0.792 0.937 1.000 0.806 CA 1.627 31 residues pruned to eliminate duplicates K: 31 62.317 2.406 0.898 0.941 1.000 0.867 CA 1.729 31 residues pruned to eliminate duplicates L: 31 55.478 2.392 0.746 0.924 0.967 0.733 CA 1.762 31 residues pruned to eliminate duplicates M: 26 49.965 2.306 0.831 0.948 1.000 0.760 CB 1.635 25 residues pruned to eliminate duplicates N: 25 55.606 2.320 1.186 0.953 1.000 0.708 CB 1.541 26 residues pruned to eliminate duplicates O: 19 38.859 2.274 0.944 0.949 0.944 0.889 CB 1.514 18 residues pruned to eliminate duplicates P: 32 60.218 2.356 0.917 0.924 0.968 0.645 CA 1.738 32 residues pruned to eliminate duplicates Q: 104 90.853 2.330 0.914 0.818 0.961 0.553 CB 1.584 62 residues pruned to eliminate duplicates R: 30 67.342 2.429 1.041 0.940 0.966 0.793 CA 1.814 30 residues pruned to eliminate duplicates S: 31 67.990 2.400 0.973 0.952 1.000 0.667 CB 1.806 31 residues pruned to eliminate duplicates T: 31 64.403 2.399 0.952 0.940 1.000 0.767 CA 1.743 31 residues pruned to eliminate duplicates U: 32 57.492 2.326 0.919 0.904 0.968 0.839 CA 1.702 32 residues pruned to eliminate duplicates V: 31 56.362 2.365 0.732 0.963 1.000 1.000 CA 1.717 31 residues pruned to eliminate duplicates W: 31 60.787 2.373 0.956 0.943 0.967 0.700 CA 1.714 31 residues pruned to eliminate duplicates X: 31 55.966 2.388 0.814 0.939 0.967 0.767 CA 1.696 31 residues pruned to eliminate duplicates Y: 20 33.145 2.408 0.593 0.951 0.947 0.842 CB 1.442 20 residues pruned to eliminate duplicates Z: 33 52.215 2.285 0.814 0.907 0.938 0.844 CA 1.688 33 residues pruned to eliminate duplicates Z: 60 68.218 2.278 0.809 0.899 0.949 0.610 CB 1.623 60 residues pruned to eliminate duplicates Z: 31 44.940 2.295 0.900 0.886 0.933 0.600 CB 1.455 31 residues pruned to eliminate duplicates Z: 29 39.194 2.285 0.601 0.939 1.000 0.821 CB 1.407 29 residues pruned to eliminate duplicates Z: 26 44.304 2.275 0.664 0.943 1.000 0.880 CB 1.622 26 residues pruned to eliminate duplicates Z: 30 68.954 2.416 1.094 0.939 0.966 0.655 CB 1.821 30 residues pruned to eliminate duplicates Z: 32 40.705 2.219 0.715 0.886 0.968 0.613 CB 1.432 32 residues pruned to eliminate duplicates Z: 32 63.602 2.334 1.025 0.955 1.000 0.806 CA 1.661 32 residues pruned to eliminate duplicates Z: 32 55.574 2.332 0.887 0.912 0.968 0.645 CA 1.659 32 residues pruned to eliminate duplicates Z: 31 32.757 2.224 0.438 0.907 1.000 0.700 CB 1.330 31 residues pruned to eliminate duplicates Z: 7 6.170 1.792 0.215 0.604 0.833 0.500 CA 1.257 7 residues pruned to eliminate duplicates Z: 31 60.029 2.401 0.912 0.932 0.967 0.833 CA 1.725 31 residues pruned to eliminate duplicates Z: 29 38.768 2.255 0.761 0.876 0.929 0.607 CB 1.444 29 residues pruned to eliminate duplicates Z: 29 47.593 2.322 0.964 0.936 0.964 0.571 CB 1.424 29 residues pruned to eliminate duplicates Z: 23 55.123 2.330 1.100 0.908 0.955 0.545 CB 1.786 23 residues pruned to eliminate duplicates Z: 33 54.177 2.278 0.830 0.942 0.969 0.594 CA 1.645 33 residues pruned to eliminate duplicates Z: 25 54.026 2.342 1.074 0.960 0.958 0.792 CB 1.624 25 residues pruned to eliminate duplicates Z: 26 43.371 2.269 0.606 0.953 1.000 0.960 CB 1.639 26 residues pruned to eliminate duplicates Z: 28 42.033 2.183 0.660 0.946 1.000 0.926 CA 1.544 28 residues pruned to eliminate duplicates Z: 30 34.509 2.218 0.566 0.905 1.000 0.621 CB 1.312 30 residues pruned to eliminate duplicates Z: 31 40.853 2.221 0.833 0.894 0.967 0.433 CB 1.359 31 residues pruned to eliminate duplicates Z: 33 46.086 2.190 1.021 0.862 0.938 0.500 CB 1.442 33 residues pruned to eliminate duplicates Z: 32 66.416 2.349 1.081 0.941 0.968 0.742 CA 1.750 32 residues pruned to eliminate duplicates Z: 7 12.104 2.087 0.370 0.682 1.000 0.667 CA 1.462 7 residues pruned to eliminate duplicates Z: 33 31.937 2.167 0.359 0.836 0.969 0.812 CB 1.481 33 residues pruned to eliminate duplicates Z: 31 42.123 2.209 0.981 0.908 0.933 0.533 CB 1.338 31 residues pruned to eliminate duplicates Z: 30 58.059 2.384 0.857 0.930 0.966 0.759 CA 1.765 30 residues pruned to eliminate duplicates Z: 25 45.468 2.303 0.731 0.943 1.000 0.833 CB 1.613 25 residues pruned to eliminate duplicates Z: 7 13.636 2.080 0.744 0.546 1.000 0.667 CB 1.466 8 residues pruned to eliminate duplicates Z: 25 40.597 2.303 0.612 0.944 0.958 0.750 CB 1.614 25 residues pruned to eliminate duplicates Z: 27 49.235 2.224 1.015 0.935 0.962 0.577 CB 1.562 27 residues pruned to eliminate duplicates Z: 26 54.628 2.290 1.185 0.948 0.960 0.480 CB 1.571 26 residues pruned to eliminate duplicates Z: 33 41.727 2.158 0.889 0.851 1.000 0.438 CB 1.340 33 residues pruned to eliminate duplicates Z: 31 55.497 2.382 0.800 0.927 1.000 0.900 CA 1.656 31 residues pruned to eliminate duplicates Z: 31 68.863 2.406 1.052 0.944 1.000 0.867 CA 1.763 31 residues pruned to eliminate duplicates Z: 31 63.289 2.399 1.019 0.939 0.967 0.900 CA 1.715 31 residues pruned to eliminate duplicates Z: 23 56.163 2.373 1.033 0.938 1.000 0.727 CA 1.726 23 residues pruned to eliminate duplicates Z: 27 50.714 2.225 1.060 0.942 0.962 0.615 CB 1.565 27 residues pruned to eliminate duplicates Z: 28 30.661 1.956 0.611 0.940 1.000 0.852 CB 1.300 Z: 32 40.880 2.156 0.759 0.851 0.968 0.710 CB 1.480 32 residues pruned to eliminate duplicates Z: 28 30.255 1.924 0.775 0.930 0.963 0.593 CB 1.238 28 residues pruned to eliminate duplicates Z: 30 45.322 2.269 0.879 0.907 0.966 0.586 CB 1.453 30 residues pruned to eliminate duplicates Z: 41 44.895 2.234 0.737 0.811 0.950 0.525 CB 1.469 41 residues pruned to eliminate duplicates Z: 30 64.207 2.388 1.036 0.954 0.931 0.517 CA 1.811 30 residues pruned to eliminate duplicates Z: 32 64.821 2.332 0.998 0.919 1.000 0.645 CA 1.761 32 residues pruned to eliminate duplicates Z: 15 23.489 2.210 0.614 0.800 0.857 0.571 CA 1.579 15 residues pruned to eliminate duplicates Z: 33 36.557 2.195 0.612 0.844 1.000 0.656 CB 1.359 33 residues pruned to eliminate duplicates Z: 27 48.767 2.262 0.916 0.946 0.962 0.808 CB 1.588 27 residues pruned to eliminate duplicates Z: 47 54.252 2.261 0.829 0.791 1.000 0.652 CB 1.498 45 residues pruned to eliminate duplicates Z: 32 42.778 2.249 0.798 0.876 0.968 0.645 CB 1.427 32 residues pruned to eliminate duplicates Z: 30 52.730 2.349 0.935 0.909 0.897 0.448 CB 1.705 30 residues pruned to eliminate duplicates Z: 31 40.489 2.212 0.735 0.896 0.967 0.800 CB 1.428 31 residues pruned to eliminate duplicates Z: 27 48.979 2.222 0.957 0.951 0.962 0.577 CB 1.583 27 residues pruned to eliminate duplicates Z: 31 43.315 2.230 1.045 0.890 0.933 0.500 CB 1.337 31 residues pruned to eliminate duplicates Z: 27 42.763 2.236 0.602 0.949 1.000 1.000 CB 1.615 27 residues pruned to eliminate duplicates Z: 26 51.784 2.283 1.021 0.953 1.000 0.600 CB 1.544 26 residues pruned to eliminate duplicates Z: 28 32.373 1.945 0.891 0.929 0.963 0.556 CB 1.231 28 residues pruned to eliminate duplicates Z: 28 30.319 1.946 0.609 0.937 1.000 0.815 CB 1.296 28 residues pruned to eliminate duplicates Z: 26 45.830 2.273 0.782 0.951 0.960 0.760 CB 1.625 26 residues pruned to eliminate duplicates Z: 33 39.728 2.132 0.814 0.830 0.969 0.469 CB 1.409 33 residues pruned to eliminate duplicates Z: 25 39.310 2.130 0.833 0.938 1.000 0.792 CB 1.429 25 residues pruned to eliminate duplicates Z: 25 46.466 2.324 0.730 0.957 1.000 0.792 CB 1.619 25 residues pruned to eliminate duplicates Z: 30 29.433 1.856 0.611 0.915 0.966 0.897 CA 1.338 29 residues pruned to eliminate duplicates Z: 31 46.078 2.266 0.926 0.892 0.967 0.467 CB 1.432 31 residues pruned to eliminate duplicates Z: 27 42.384 2.209 0.760 0.928 0.962 0.846 CB 1.557 27 residues pruned to eliminate duplicates Z: 31 43.857 2.326 0.598 0.920 1.000 0.867 CA 1.517 31 residues pruned to eliminate duplicates Z: 30 33.615 1.886 0.798 0.923 1.000 0.724 CB 1.293 29 residues pruned to eliminate duplicates Z: 72 77.131 2.324 0.915 0.816 0.958 0.521 CB 1.632 72 residues pruned to eliminate duplicates Z: 6 2.030 1.463 -0.147 0.467 0.800 0.400 CA 0.940 6 residues pruned to eliminate duplicates Z: 106 92.104 2.304 0.887 0.825 0.981 0.657 CB 1.591 102 residues pruned to eliminate duplicates Z: 31 41.565 2.231 0.837 0.861 0.933 0.667 CB 1.458 31 residues pruned to eliminate duplicates Z: 32 54.980 2.330 0.784 0.929 1.000 0.710 CA 1.662 32 residues pruned to eliminate duplicates Z: 30 37.358 1.894 0.914 0.928 1.000 0.793 CB 1.340 30 residues pruned to eliminate duplicates Z: 105 91.429 2.317 0.893 0.828 0.981 0.490 CB 1.570 105 residues pruned to eliminate duplicates Z: 31 40.876 2.218 0.875 0.871 0.933 0.700 CB 1.403 31 residues pruned to eliminate duplicates Z: 29 36.404 1.923 0.868 0.932 1.000 0.714 CB 1.336 29 residues pruned to eliminate duplicates Z: 6 3.485 1.428 0.615 0.386 0.800 0.600 CB 0.953 Z: 29 36.475 1.932 0.801 0.953 1.000 0.893 CB 1.363 29 residues pruned to eliminate duplicates Z: 99 87.008 2.311 0.994 0.809 0.918 0.582 CB 1.586 99 residues pruned to eliminate duplicates Z: 29 35.413 1.918 0.823 0.928 1.000 0.786 CB 1.340 29 residues pruned to eliminate duplicates Z: 7 5.258 1.631 0.499 0.460 0.833 0.500 CB 1.098 Z: 32 59.726 2.337 0.900 0.945 1.000 0.903 CA 1.671 32 residues pruned to eliminate duplicates Z: 21 24.891 1.915 0.585 0.936 1.000 1.000 CB 1.277 21 residues pruned to eliminate duplicates Z: 26 51.333 2.264 1.089 0.951 0.960 0.640 CB 1.558 26 residues pruned to eliminate duplicates Z: 27 46.795 2.208 0.932 0.939 0.962 0.769 CB 1.555 27 residues pruned to eliminate duplicates Z: 29 31.584 1.887 0.661 0.941 1.000 0.893 CB 1.322 29 residues pruned to eliminate duplicates Z: 28 35.706 2.299 0.410 0.930 1.000 0.963 CB 1.483 28 residues pruned to eliminate duplicates Z: 77 76.359 2.324 0.788 0.819 0.987 0.737 CB 1.619 77 residues pruned to eliminate duplicates Z: 26 47.390 2.233 0.952 0.926 1.000 0.600 CB 1.525 26 residues pruned to eliminate duplicates Z: 18 17.534 2.071 0.446 0.646 0.882 0.529 CB 1.404 18 residues pruned to eliminate duplicates Z: 30 33.330 1.919 0.720 0.918 0.966 0.793 CB 1.369 30 residues pruned to eliminate duplicates Z: 28 29.977 1.919 0.692 0.929 0.963 0.889 CB 1.291 28 residues pruned to eliminate duplicates Z: 30 30.780 2.262 0.254 0.904 1.000 0.862 CB 1.436 30 residues pruned to eliminate duplicates Z: 30 28.975 1.872 0.503 0.916 1.000 0.828 CB 1.351 30 residues pruned to eliminate duplicates Z: 28 32.512 1.958 0.716 0.945 0.963 0.704 CB 1.338 28 residues pruned to eliminate duplicates Z: 30 36.041 2.250 0.482 0.892 1.000 0.828 CB 1.441 30 residues pruned to eliminate duplicates Z: 28 38.130 1.960 1.061 0.954 1.000 0.741 CB 1.249 29 residues pruned to eliminate duplicates Z: 85 93.273 2.367 0.940 0.857 0.976 0.810 CB 1.672 85 residues pruned to eliminate duplicates Z: 28 33.278 1.956 0.830 0.937 0.963 0.815 CB 1.293 28 residues pruned to eliminate duplicates Z: 20 23.383 2.005 0.526 0.934 1.000 1.000 CB 1.222 20 residues pruned to eliminate duplicates Z: 33 53.126 2.240 0.887 0.921 0.969 0.688 CA 1.614 33 residues pruned to eliminate duplicates Z: 25 44.788 2.268 0.711 0.911 1.000 1.000 CB 1.670 25 residues pruned to eliminate duplicates Z: 22 54.242 2.373 0.952 0.918 1.000 0.714 CA 1.801 22 residues pruned to eliminate duplicates Z: 30 26.465 1.890 0.570 0.901 0.897 0.862 CB 1.320 30 residues pruned to eliminate duplicates Z: 11 4.592 1.416 0.061 0.490 1.000 0.600 CB 0.976 Z: 29 34.434 1.914 0.877 0.939 1.000 0.679 CB 1.259 40 residues pruned to eliminate duplicates Z: 70 78.124 2.317 0.936 0.861 0.957 0.623 CB 1.611 70 residues pruned to eliminate duplicates Z: 105 93.484 2.325 0.937 0.827 0.962 0.596 CB 1.595 105 residues pruned to eliminate duplicates Z: 28 34.991 1.958 0.898 0.950 1.000 0.444 CB 1.250 28 residues pruned to eliminate duplicates Z: 46 41.230 2.046 0.886 0.726 0.978 0.556 CB 1.329 75 residues pruned to eliminate duplicates Z: 26 55.315 2.291 1.036 0.957 1.000 0.640 CB 1.628 26 residues pruned to eliminate duplicates Z: 28 35.108 1.949 1.025 0.936 0.963 0.630 CB 1.238 Z: 78 83.099 2.333 0.928 0.841 0.974 0.636 CB 1.611 78 residues pruned to eliminate duplicates Z: 30 69.093 2.383 1.076 0.953 0.966 0.690 CB 1.849 30 residues pruned to eliminate duplicates Z: 25 41.896 2.281 0.621 0.952 1.000 0.958 CB 1.594 25 residues pruned to eliminate duplicates Z: 29 35.026 1.931 0.844 0.937 1.000 0.893 CB 1.294 28 residues pruned to eliminate duplicates Z: 10 6.622 1.679 0.121 0.597 0.889 0.889 CA 1.203 10 residues pruned to eliminate duplicates Z: 24 35.530 2.166 0.966 0.755 0.913 0.565 CB 1.519 24 residues pruned to eliminate duplicates Z: 29 35.042 1.916 0.901 0.942 1.000 0.536 CB 1.261 30 residues pruned to eliminate duplicates Z: 20 34.891 2.361 0.660 0.795 0.947 0.684 CA 1.665 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 60 48.484 2.083 0.618 0.856 0.983 0.831 CB 1.404 60 residues pruned to eliminate duplicates Z: 47 47.840 2.149 0.900 0.818 0.978 0.826 CB 1.340 47 residues pruned to eliminate duplicates Z: 30 41.308 2.237 0.648 0.881 1.000 0.828 CB 1.507 30 residues pruned to eliminate duplicates Z: 58 46.242 2.106 0.546 0.828 1.000 0.807 CB 1.417 58 residues pruned to eliminate duplicates Z: 57 47.576 2.113 0.634 0.842 1.000 0.839 CB 1.373 57 residues pruned to eliminate duplicates Z: 46 43.504 2.167 0.704 0.834 0.978 0.800 CB 1.347 46 residues pruned to eliminate duplicates Z: 30 43.461 2.230 0.772 0.849 1.000 0.793 CB 1.514 30 residues pruned to eliminate duplicates Z: 52 46.953 2.124 0.670 0.847 1.000 0.824 CB 1.376 52 residues pruned to eliminate duplicates Z: 61 50.013 2.069 0.717 0.843 0.983 0.800 CB 1.376 61 residues pruned to eliminate duplicates Z: 58 51.385 2.097 0.777 0.833 1.000 0.754 CB 1.370 58 residues pruned to eliminate duplicates Z: 50 40.902 2.089 0.758 0.773 0.980 0.735 CB 1.276 50 residues pruned to eliminate duplicates Z: 32 41.464 2.161 0.743 0.869 1.000 0.742 CB 1.444 32 residues pruned to eliminate duplicates Z: 32 38.653 2.179 0.688 0.829 0.935 0.645 CB 1.518 32 residues pruned to eliminate duplicates Z: 30 47.617 2.253 0.873 0.880 0.966 0.724 CB 1.572 30 residues pruned to eliminate duplicates Z: 28 50.422 2.293 0.859 0.890 1.000 0.667 CB 1.638 28 residues pruned to eliminate duplicates Z: 55 53.338 2.138 0.806 0.850 0.981 0.778 CB 1.419 55 residues pruned to eliminate duplicates Z: 60 54.792 2.084 0.872 0.843 1.000 0.712 CB 1.362 60 residues pruned to eliminate duplicates Z: 31 47.499 2.216 0.925 0.860 1.000 0.600 CB 1.494 31 residues pruned to eliminate duplicates Z: 23 32.213 2.152 1.036 0.816 0.818 0.682 CB 1.456 23 residues pruned to eliminate duplicates Z: 28 40.137 2.136 1.083 0.799 0.926 0.593 CB 1.443 28 residues pruned to eliminate duplicates Z: 30 48.051 2.241 0.974 0.837 0.966 0.655 CB 1.562 30 residues pruned to eliminate duplicates Z: 29 50.428 2.288 0.939 0.889 1.000 0.750 CB 1.547 29 residues pruned to eliminate duplicates Z: 28 50.198 2.306 0.924 0.885 1.000 0.593 CB 1.573 28 residues pruned to eliminate duplicates Z: 32 47.809 2.194 1.012 0.828 1.000 0.581 CB 1.465 32 residues pruned to eliminate duplicates Z: 99 92.255 2.346 0.858 0.814 0.990 0.714 CB 1.644 99 residues pruned to eliminate duplicates Z: 106 87.950 2.307 0.796 0.800 0.981 0.667 CB 1.624 106 residues pruned to eliminate duplicates Z: 103 84.750 2.341 0.776 0.809 0.941 0.627 CB 1.638 103 residues pruned to eliminate duplicates Z: 105 85.469 2.315 0.752 0.808 0.962 0.596 CB 1.643 105 residues pruned to eliminate duplicates Z: 108 85.223 2.280 0.799 0.796 0.953 0.645 CB 1.625 108 residues pruned to eliminate duplicates Z: 31 67.228 2.379 1.093 0.957 1.000 0.833 CA 1.692 31 residues pruned to eliminate duplicates Z: 104 86.254 2.331 0.752 0.813 0.971 0.631 CB 1.632 104 residues pruned to eliminate duplicates Z: 60 75.847 2.361 0.856 0.839 0.983 0.610 CB 1.711 60 residues pruned to eliminate duplicates Z: 104 81.019 2.302 0.715 0.817 0.961 0.728 CB 1.598 104 residues pruned to eliminate duplicates Z: 107 84.665 2.284 0.735 0.811 0.962 0.717 CB 1.645 107 residues pruned to eliminate duplicates Z: 78 74.504 2.325 0.813 0.783 0.961 0.675 CB 1.634 78 residues pruned to eliminate duplicates Z: 105 84.493 2.310 0.788 0.810 0.952 0.587 CB 1.608 105 residues pruned to eliminate duplicates Z: 60 82.931 2.340 1.058 0.846 0.983 0.644 CB 1.694 60 residues pruned to eliminate duplicates Z: 32 58.354 2.314 0.879 0.953 0.968 0.613 CA 1.715 32 residues pruned to eliminate duplicates Z: 103 87.708 2.339 0.804 0.807 0.951 0.618 CB 1.657 103 residues pruned to eliminate duplicates Z: 103 90.434 2.343 0.874 0.813 0.951 0.657 CB 1.634 103 residues pruned to eliminate duplicates Z: 104 80.194 2.312 0.752 0.785 0.932 0.612 CB 1.628 104 residues pruned to eliminate duplicates Z: 105 87.100 2.325 0.823 0.810 0.942 0.635 CB 1.632 105 residues pruned to eliminate duplicates Z: 91 83.941 2.305 0.842 0.839 0.978 0.544 CB 1.591 91 residues pruned to eliminate duplicates Z: 90 83.292 2.352 0.852 0.837 0.933 0.719 CB 1.625 90 residues pruned to eliminate duplicates Z: 78 75.748 2.329 0.771 0.811 0.974 0.649 CB 1.639 78 residues pruned to eliminate duplicates Z: 78 74.980 2.306 0.818 0.786 0.961 0.584 CB 1.649 78 residues pruned to eliminate duplicates Z: 72 70.282 2.348 0.755 0.813 0.944 0.634 CB 1.634 72 residues pruned to eliminate duplicates Z: 104 88.018 2.317 0.825 0.807 0.981 0.553 CB 1.600 104 residues pruned to eliminate duplicates Z: 63 59.014 2.282 0.666 0.804 0.952 0.532 CB 1.588 63 residues pruned to eliminate duplicates Z: 62 64.306 2.296 0.800 0.801 0.918 0.607 CB 1.668 62 residues pruned to eliminate duplicates Z: 106 83.513 2.285 0.844 0.804 0.933 0.562 CB 1.590 106 residues pruned to eliminate duplicates Z: 90 89.455 2.331 1.012 0.839 0.955 0.640 CB 1.581 90 residues pruned to eliminate duplicates Z: 62 72.208 2.363 0.761 0.870 0.967 0.721 CB 1.677 62 residues pruned to eliminate duplicates Z: 78 72.289 2.310 0.803 0.791 0.935 0.468 CB 1.639 78 residues pruned to eliminate duplicates Z: 88 88.457 2.362 0.901 0.851 0.966 0.552 CB 1.620 88 residues pruned to eliminate duplicates Z: 89 85.083 2.342 0.870 0.845 0.966 0.580 CB 1.594 89 residues pruned to eliminate duplicates Z: 23 63.186 2.359 1.177 0.949 1.000 0.318 CA 1.811 23 residues pruned to eliminate duplicates Z: 105 84.684 2.295 0.846 0.812 0.962 0.538 CB 1.554 105 residues pruned to eliminate duplicates Z: 105 85.570 2.301 0.837 0.814 0.962 0.519 CB 1.571 105 residues pruned to eliminate duplicates Z: 33 35.798 2.220 0.481 0.843 0.969 0.812 CB 1.480 33 residues pruned to eliminate duplicates Z: 47 35.124 2.230 0.350 0.752 0.913 0.652 CB 1.504 47 residues pruned to eliminate duplicates Z: 42 46.620 2.269 0.601 0.764 1.000 0.707 CB 1.586 42 residues pruned to eliminate duplicates Z: 78 72.780 2.289 0.842 0.793 0.935 0.532 CB 1.628 78 residues pruned to eliminate duplicates Z: 77 67.060 2.291 0.730 0.778 0.947 0.526 CB 1.602 77 residues pruned to eliminate duplicates Z: 105 92.858 2.321 0.910 0.811 0.981 0.654 CB 1.598 105 residues pruned to eliminate duplicates Z: 78 78.372 2.328 0.839 0.821 0.974 0.545 CB 1.622 78 residues pruned to eliminate duplicates Z: 65 72.283 2.296 0.937 0.836 0.969 0.469 CB 1.570 65 residues pruned to eliminate duplicates Z: 55 71.936 2.368 0.901 0.894 0.981 0.426 CB 1.590 55 residues pruned to eliminate duplicates Z: 90 92.705 2.345 0.974 0.843 0.978 0.607 CB 1.617 90 residues pruned to eliminate duplicates Z: 78 80.548 2.314 0.904 0.822 0.961 0.468 CB 1.640 78 residues pruned to eliminate duplicates Z: 76 71.290 2.299 0.823 0.762 0.947 0.533 CB 1.645 76 residues pruned to eliminate duplicates Z: 48 40.409 2.223 0.664 0.750 0.894 0.532 CB 1.427 48 residues pruned to eliminate duplicates Z: 62 80.914 2.370 0.998 0.879 0.984 0.590 CB 1.613 62 residues pruned to eliminate duplicates Z: 104 88.235 2.322 0.876 0.812 0.971 0.583 CB 1.567 104 residues pruned to eliminate duplicates Z: 100 90.656 2.336 0.911 0.816 0.970 0.586 CB 1.600 100 residues pruned to eliminate duplicates Z: 47 44.697 2.258 0.707 0.774 0.935 0.435 CB 1.436 47 residues pruned to eliminate duplicates Z: 42 46.496 2.292 0.758 0.764 0.976 0.488 CB 1.461 42 residues pruned to eliminate duplicates Z: 103 93.863 2.338 0.971 0.813 0.961 0.461 CB 1.599 103 residues pruned to eliminate duplicates Z: 78 75.597 2.325 0.819 0.810 0.948 0.532 CB 1.640 78 residues pruned to eliminate duplicates Z: 72 82.319 2.343 0.960 0.808 1.000 0.577 CB 1.627 72 residues pruned to eliminate duplicates Z: 105 87.729 2.308 0.900 0.813 0.962 0.490 CB 1.554 105 residues pruned to eliminate duplicates Z: 78 81.677 2.327 0.937 0.819 0.974 0.649 CB 1.607 78 residues pruned to eliminate duplicates Z: 48 44.663 2.241 0.693 0.764 0.915 0.532 CB 1.485 48 residues pruned to eliminate duplicates Z: 105 90.126 2.311 0.898 0.815 0.971 0.567 CB 1.577 105 residues pruned to eliminate duplicates Z: 30 41.203 2.252 0.808 0.914 0.931 0.724 CB 1.427 30 residues pruned to eliminate duplicates Z: 47 50.394 2.283 0.751 0.792 0.957 0.500 CB 1.504 47 residues pruned to eliminate duplicates Z: 78 74.127 2.305 0.876 0.819 0.935 0.442 CB 1.584 78 residues pruned to eliminate duplicates Z: 81 79.095 2.259 0.860 0.822 1.000 0.450 CB 1.593 81 residues pruned to eliminate duplicates Z: 106 91.591 2.303 0.910 0.833 0.971 0.571 CB 1.569 106 residues pruned to eliminate duplicates Z: 48 50.338 2.252 0.758 0.796 0.957 0.574 CB 1.495 47 residues pruned to eliminate duplicates Z: 6 3.720 1.565 0.633 0.348 0.800 0.400 CA 0.960 6 residues pruned to eliminate duplicates Z: 104 88.624 2.331 0.843 0.821 0.961 0.592 CB 1.602 104 residues pruned to eliminate duplicates Z: 48 47.689 2.249 0.739 0.790 0.936 0.489 CB 1.472 48 residues pruned to eliminate duplicates Z: 48 50.732 2.238 0.770 0.786 1.000 0.638 CB 1.454 48 residues pruned to eliminate duplicates Z: 100 88.684 2.333 0.877 0.816 0.970 0.556 CB 1.595 100 residues pruned to eliminate duplicates Z: 105 93.233 2.299 1.004 0.829 0.962 0.500 CB 1.554 105 residues pruned to eliminate duplicates Z: 76 87.865 2.362 0.926 0.836 1.000 0.600 CB 1.670 76 residues pruned to eliminate duplicates Z: 105 91.784 2.318 0.928 0.826 0.962 0.442 CB 1.580 105 residues pruned to eliminate duplicates Z: 78 77.875 2.316 0.852 0.823 0.974 0.506 CB 1.605 78 residues pruned to eliminate duplicates Z: 104 97.295 2.336 0.929 0.829 0.981 0.563 CB 1.632 104 residues pruned to eliminate duplicates Z: 104 93.441 2.324 0.945 0.823 0.971 0.485 CB 1.586 104 residues pruned to eliminate duplicates Z: 105 93.258 2.326 0.918 0.829 0.962 0.596 CB 1.605 105 residues pruned to eliminate duplicates 134 residues left after pruning, divided into chains as follows: A: 28 B: 106 CC for partial structure against native data = 44.14 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.557, Connect. = 0.723 for dens.mod. cycle 1 = 0.303, Contrast = 0.645, Connect. = 0.754 for dens.mod. cycle 2 = 0.303, Contrast = 0.814, Connect. = 0.795 for dens.mod. cycle 3 = 0.303, Contrast = 0.825, Connect. = 0.797 for dens.mod. cycle 4 = 0.303, Contrast = 0.847, Connect. = 0.798 for dens.mod. cycle 5 = 0.303, Contrast = 0.849, Connect. = 0.800 for dens.mod. cycle 6 = 0.303, Contrast = 0.860, Connect. = 0.801 for dens.mod. cycle 7 = 0.303, Contrast = 0.862, Connect. = 0.802 for dens.mod. cycle 8 = 0.303, Contrast = 0.866, Connect. = 0.802 for dens.mod. cycle 9 = 0.303, Contrast = 0.867, Connect. = 0.803 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 0.766 0.763 0.706 0.685 0.709 0.736 0.727 0.678 0.591 0.540 0.902 0.897 0.844 0.817 0.821 0.856 0.857 0.791 0.706 0.624 N 1478 1480 1517 1477 1485 1443 1573 1489 1415 1417 Estimated mean FOM = 0.691 Pseudo-free CC = 70.71 % Best trace (cycle 2 with CC 46.04%) was saved as ./2oh3-2.0-parrot-noncs/2oh3-2.0-parrot-noncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 1.7 - FFTs and peak-searches 4.9 - Sphere of influence 0.2 - Rest of density modification 0.0 - Alpha-helix search 308.9 - Tripeptide search 3325.0 - Chain tracing 0.0 - NCS analysis 3.7 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 22:21:45 Total time: 3644.75 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 61.06 Used memory is bytes: 17923592