++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 22:03:40 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: ./2od5-1.8-parrot-noncs/2od5-1.8-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2od5-1.8-parrot-noncs/2od5-1.8-parrot-noncs.ins Phases from ./2od5-1.8-parrot-noncs/2od5-1.8-parrot-noncs.phi Native data from ./2od5-1.8-parrot-noncs/2od5-1.8-parrot-noncs.hkl Listing output to ./2od5-1.8-parrot-noncs/2od5-1.8-parrot-noncs.lst Phases output to ./2od5-1.8-parrot-noncs/2od5-1.8-parrot-noncs.phs Poly-Ala trace output to ./2od5-1.8-parrot-noncs/2od5-1.8-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 62 2 2 Allowed origin shift code: 10 16128 Reflections read from file ./2od5-1.8-parrot-noncs/2od5-1.8-parrot-noncs.phi 16128 Reflections read from file ./2od5-1.8-parrot-noncs/2od5-1.8-parrot-noncs.hkl 16128 Unique data, highest resolution = 1.791 Angstroms Anisotropic scaling: intensities multiplied by 0.000213h^2 +0.000213k^2 -0.000052l^2 +0.000000kl +0.000000hl +0.000213hk 8 Reflections with d > 1.991 and 0 in range 1.991 > d > 1.791 added Density sharpening factor set to 1.06 Fourier grid = 128 x 128 x 38 0.000 <= z <= 0.167 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.748 = 0.252, Contrast = 0.141, Connect. = 0.580 for dens.mod. cycle 1 = 0.298, Contrast = 0.384, Connect. = 0.629 for dens.mod. cycle 2 = 0.300, Contrast = 0.672, Connect. = 0.728 for dens.mod. cycle 3 = 0.300, Contrast = 0.871, Connect. = 0.778 for dens.mod. cycle 4 = 0.300, Contrast = 1.000, Connect. = 0.802 for dens.mod. cycle 5 = 0.300, Contrast = 1.076, Connect. = 0.816 for dens.mod. cycle 6 = 0.300, Contrast = 1.119, Connect. = 0.824 for dens.mod. cycle 7 = 0.300, Contrast = 1.146, Connect. = 0.828 for dens.mod. cycle 8 = 0.300, Contrast = 1.162, Connect. = 0.831 for dens.mod. cycle 9 = 0.300, Contrast = 1.171, Connect. = 0.833 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 572 peaks > 0.5 sigma used to seed fragment search Space for about 174 unique residues taking solvent into account 112 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 44.665 2.244 1.243 0.878 1.000 0.714 CA 1.721 B: 13 45.395 2.549 1.192 0.923 0.917 0.667 CB 1.798 13 residues pruned to eliminate duplicates C: 12 61.024 2.613 1.681 0.919 1.000 0.727 CB 1.851 13 residues pruned to eliminate duplicates D: 10 22.349 2.402 0.793 0.808 0.778 0.667 CB 1.700 E: 10 24.730 2.022 0.942 0.788 1.000 0.667 CB 1.629 10 residues pruned to eliminate duplicates F: 23 34.479 2.220 0.930 0.590 0.955 0.773 CB 1.649 10 residues pruned to eliminate duplicates G: 17 46.450 2.245 1.303 0.913 1.000 0.812 CB 1.589 H: 14 50.116 2.362 1.260 0.914 1.000 0.923 CB 1.841 14 residues pruned to eliminate duplicates I: 68 89.847 2.518 1.342 0.624 0.940 0.716 CB 1.761 37 residues pruned to eliminate duplicates J: 13 33.209 2.236 0.979 0.883 1.000 1.000 CB 1.566 13 residues pruned to eliminate duplicates K: 18 41.109 2.183 1.224 0.917 1.000 0.706 CB 1.450 18 residues pruned to eliminate duplicates L: 12 48.468 2.543 1.009 0.886 1.000 0.818 CA 2.063 12 residues pruned to eliminate duplicates M: 22 40.279 2.283 1.126 0.618 1.000 0.762 CB 1.621 20 residues pruned to eliminate duplicates N: 67 88.807 2.445 1.401 0.668 0.939 0.667 CB 1.698 67 residues pruned to eliminate duplicates O: 57 80.703 2.441 1.328 0.681 0.946 0.786 CB 1.698 57 residues pruned to eliminate duplicates P: 14 31.086 2.168 0.949 0.897 1.000 0.923 CB 1.461 14 residues pruned to eliminate duplicates Q: 87 88.072 2.418 1.152 0.659 0.953 0.698 CB 1.652 87 residues pruned to eliminate duplicates R: 19 40.924 2.033 1.250 0.944 1.000 0.778 CB 1.460 19 residues pruned to eliminate duplicates S: 14 34.695 2.220 1.022 0.860 0.923 0.769 CA 1.707 14 residues pruned to eliminate duplicates T: 9 26.311 2.308 0.769 0.844 1.000 0.875 CA 1.695 9 residues pruned to eliminate duplicates U: 12 51.803 2.662 1.417 0.931 0.909 0.818 CB 1.866 12 residues pruned to eliminate duplicates V: 12 57.324 2.615 1.357 0.921 1.000 1.000 CA 1.973 12 residues pruned to eliminate duplicates W: 20 42.510 2.046 1.223 0.908 1.000 0.789 CB 1.523 20 residues pruned to eliminate duplicates X: 23 33.634 2.298 0.967 0.620 0.909 0.727 CB 1.559 23 residues pruned to eliminate duplicates Y: 20 37.851 1.995 1.199 0.903 1.000 0.684 CB 1.412 20 residues pruned to eliminate duplicates Z: 85 90.127 2.448 1.185 0.671 0.940 0.786 CB 1.669 85 residues pruned to eliminate duplicates Z: 12 41.025 2.591 1.053 0.900 0.909 0.909 CB 1.827 12 residues pruned to eliminate duplicates Z: 13 33.261 2.336 1.398 0.892 0.833 0.583 CB 1.478 13 residues pruned to eliminate duplicates Z: 13 27.682 2.365 1.042 0.828 0.833 0.833 CB 1.495 13 residues pruned to eliminate duplicates Z: 23 34.842 2.216 1.078 0.591 0.909 0.636 CB 1.626 23 residues pruned to eliminate duplicates Z: 19 32.283 2.101 0.915 0.891 1.000 0.722 CB 1.360 19 residues pruned to eliminate duplicates Z: 19 33.602 2.098 0.889 0.915 1.000 0.944 CB 1.412 17 residues pruned to eliminate duplicates Z: 49 68.084 2.452 1.370 0.599 0.917 0.688 CB 1.679 49 residues pruned to eliminate duplicates Z: 12 61.396 2.542 1.507 0.940 1.000 0.182 CB 2.018 12 residues pruned to eliminate duplicates Z: 19 35.305 2.105 0.989 0.877 1.000 0.611 CB 1.443 19 residues pruned to eliminate duplicates Z: 20 39.411 2.335 0.950 0.717 1.000 0.737 CB 1.631 20 residues pruned to eliminate duplicates Z: 18 29.329 2.023 0.871 0.867 1.000 0.706 CB 1.374 18 residues pruned to eliminate duplicates Z: 12 49.931 2.580 1.153 0.904 1.000 0.909 CA 1.929 12 residues pruned to eliminate duplicates Z: 12 46.209 2.382 1.512 0.880 1.000 0.818 CB 1.688 12 residues pruned to eliminate duplicates Z: 18 32.817 2.175 0.871 0.905 0.941 0.706 CB 1.479 18 residues pruned to eliminate duplicates Z: 46 54.754 2.439 1.309 0.564 0.911 0.667 CB 1.495 46 residues pruned to eliminate duplicates Z: 51 66.932 2.432 1.240 0.613 0.960 0.720 CB 1.626 51 residues pruned to eliminate duplicates Z: 86 84.785 2.365 1.181 0.649 0.965 0.682 CB 1.609 86 residues pruned to eliminate duplicates Z: 52 71.019 2.420 1.261 0.705 0.941 0.686 CB 1.602 52 residues pruned to eliminate duplicates Z: 20 31.738 2.008 0.921 0.879 0.947 0.789 CB 1.445 20 residues pruned to eliminate duplicates Z: 56 65.830 2.386 1.366 0.567 0.909 0.727 CB 1.621 56 residues pruned to eliminate duplicates Z: 80 85.259 2.459 1.140 0.652 0.924 0.709 CB 1.712 80 residues pruned to eliminate duplicates Z: 17 33.966 2.187 0.974 0.867 1.000 0.688 CB 1.438 17 residues pruned to eliminate duplicates Z: 21 37.396 2.126 0.990 0.797 1.000 0.850 CB 1.524 21 residues pruned to eliminate duplicates Z: 38 63.278 2.352 1.086 0.752 0.973 0.730 CB 1.741 38 residues pruned to eliminate duplicates Z: 10 32.797 2.064 1.389 0.851 1.000 0.556 CB 1.641 15 residues pruned to eliminate duplicates Z: 40 58.204 2.378 1.053 0.694 0.949 0.769 CB 1.686 40 residues pruned to eliminate duplicates Z: 7 9.736 2.073 0.837 0.665 0.833 0.667 CB 1.076 Z: 6 6.362 1.847 0.873 0.597 0.800 0.800 CB 0.937 6 residues pruned to eliminate duplicates Z: 12 49.482 2.395 1.315 0.918 1.000 0.909 CA 1.898 12 residues pruned to eliminate duplicates Z: 9 29.509 2.293 1.136 0.891 1.000 0.625 CB 1.531 9 residues pruned to eliminate duplicates Z: 32 42.912 2.377 1.088 0.595 0.903 0.581 CB 1.570 32 residues pruned to eliminate duplicates Z: 10 5.680 1.853 0.429 0.515 0.778 0.667 CB 0.906 Z: 19 32.127 2.026 0.995 0.875 1.000 0.667 CB 1.362 19 residues pruned to eliminate duplicates Z: 24 41.109 2.374 1.249 0.623 0.870 0.739 CB 1.644 24 residues pruned to eliminate duplicates Z: 51 62.370 2.416 1.062 0.624 0.980 0.680 CB 1.607 51 residues pruned to eliminate duplicates Z: 35 40.869 2.362 0.882 0.581 0.971 0.676 CB 1.503 35 residues pruned to eliminate duplicates Z: 21 30.021 2.122 0.662 0.794 0.950 0.750 CB 1.548 21 residues pruned to eliminate duplicates Z: 68 86.475 2.483 1.334 0.604 0.940 0.672 CB 1.757 68 residues pruned to eliminate duplicates Z: 8 7.033 1.764 0.260 0.577 0.857 0.714 N 1.295 Z: 9 8.880 1.611 0.996 0.537 0.875 0.500 N 1.076 Z: 45 59.599 2.518 1.124 0.551 0.909 0.636 CB 1.759 45 residues pruned to eliminate duplicates Z: 53 56.896 2.235 1.226 0.595 0.904 0.635 CB 1.603 53 residues pruned to eliminate duplicates Z: 7 6.620 1.854 0.556 0.790 0.667 0.167 CB 1.089 7 residues pruned to eliminate duplicates Z: 42 69.288 2.396 1.247 0.680 0.976 0.756 CB 1.746 42 residues pruned to eliminate duplicates Z: 27 36.864 2.188 0.824 0.720 0.962 0.846 CB 1.545 27 residues pruned to eliminate duplicates Z: 19 32.695 2.136 1.108 0.641 0.944 0.833 CB 1.588 19 residues pruned to eliminate duplicates Z: 6 3.263 1.341 0.947 0.509 0.800 0.400 CB 0.692 Z: 15 18.538 2.002 0.706 0.570 0.929 0.714 CB 1.460 12 residues pruned to eliminate duplicates Z: 13 16.149 1.683 0.654 0.875 1.000 1.000 CB 1.219 13 residues pruned to eliminate duplicates 87 residues left after pruning, divided into chains as follows: A: 87 CC for partial structure against native data = 49.22 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.782, Connect. = 0.777 for dens.mod. cycle 1 = 0.300, Contrast = 0.909, Connect. = 0.808 for dens.mod. cycle 2 = 0.300, Contrast = 1.100, Connect. = 0.831 for dens.mod. cycle 3 = 0.300, Contrast = 1.140, Connect. = 0.833 for dens.mod. cycle 4 = 0.300, Contrast = 1.170, Connect. = 0.835 for dens.mod. cycle 5 = 0.300, Contrast = 1.180, Connect. = 0.836 for dens.mod. cycle 6 = 0.300, Contrast = 1.188, Connect. = 0.837 for dens.mod. cycle 7 = 0.300, Contrast = 1.191, Connect. = 0.838 for dens.mod. cycle 8 = 0.300, Contrast = 1.194, Connect. = 0.838 for dens.mod. cycle 9 = 0.300, Contrast = 1.194, Connect. = 0.838 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 536 peaks > 0.5 sigma used to seed fragment search Space for about 174 unique residues taking solvent into account 109 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 59.812 2.612 1.377 0.894 1.000 0.909 CB 2.084 B: 19 51.304 2.501 1.380 0.701 0.944 0.722 CB 1.792 C: 13 45.421 2.528 1.334 0.924 1.000 0.583 CB 1.560 D: 11 24.984 2.045 1.079 0.820 1.000 0.700 CB 1.407 12 residues pruned to eliminate duplicates E: 18 39.251 2.198 1.121 0.926 1.000 0.765 CB 1.432 F: 86 96.806 2.493 1.186 0.649 0.965 0.706 CB 1.738 61 residues pruned to eliminate duplicates G: 67 99.725 2.522 1.314 0.686 0.985 0.773 CB 1.801 68 residues pruned to eliminate duplicates H: 12 35.640 2.499 0.704 0.861 1.000 0.909 CB 1.854 12 residues pruned to eliminate duplicates I: 14 53.739 2.548 1.335 0.914 1.000 0.769 CA 1.772 14 residues pruned to eliminate duplicates J: 14 41.663 2.445 1.032 0.894 0.923 0.769 CB 1.808 14 residues pruned to eliminate duplicates K: 12 45.530 2.577 1.093 0.894 1.000 0.818 CA 1.825 12 residues pruned to eliminate duplicates L: 17 38.255 2.206 1.244 0.925 0.938 0.750 CB 1.446 17 residues pruned to eliminate duplicates M: 10 28.840 2.203 0.990 0.835 1.000 0.667 CB 1.643 10 residues pruned to eliminate duplicates N: 12 48.852 2.678 0.964 0.892 1.000 0.818 CA 2.013 12 residues pruned to eliminate duplicates O: 65 86.533 2.505 1.184 0.678 0.953 0.781 CB 1.760 65 residues pruned to eliminate duplicates P: 84 97.771 2.515 1.153 0.673 0.952 0.711 CB 1.775 85 residues pruned to eliminate duplicates Q: 18 37.256 2.219 1.096 0.888 1.000 0.765 CB 1.400 18 residues pruned to eliminate duplicates R: 26 38.934 2.393 1.326 0.521 0.840 0.640 CB 1.631 26 residues pruned to eliminate duplicates S: 18 34.816 2.115 0.955 0.926 1.000 0.882 CB 1.432 18 residues pruned to eliminate duplicates T: 52 73.383 2.435 1.392 0.611 0.941 0.706 CB 1.688 52 residues pruned to eliminate duplicates U: 12 53.215 2.697 1.385 0.931 0.909 0.727 CB 1.917 12 residues pruned to eliminate duplicates V: 13 38.985 2.389 1.355 0.916 0.917 0.833 CB 1.542 13 residues pruned to eliminate duplicates W: 18 41.581 2.228 1.207 0.915 1.000 0.882 CB 1.450 18 residues pruned to eliminate duplicates X: 12 35.320 2.511 0.795 0.917 1.000 1.000 CB 1.667 12 residues pruned to eliminate duplicates Y: 19 52.989 2.512 1.258 0.689 1.000 0.833 CB 1.852 19 residues pruned to eliminate duplicates Z: 13 43.449 2.494 1.063 0.892 1.000 0.917 CA 1.752 13 residues pruned to eliminate duplicates Z: 86 106.633 2.507 1.320 0.667 0.976 0.741 CB 1.745 84 residues pruned to eliminate duplicates Z: 86 95.294 2.495 1.165 0.638 0.976 0.706 CB 1.723 86 residues pruned to eliminate duplicates Z: 20 47.072 2.440 1.223 0.630 1.000 0.526 CB 1.762 20 residues pruned to eliminate duplicates Z: 20 37.203 2.067 1.102 0.922 0.947 0.789 CB 1.459 20 residues pruned to eliminate duplicates Z: 20 42.440 2.429 0.983 0.666 1.000 0.737 CB 1.735 20 residues pruned to eliminate duplicates Z: 19 32.718 2.110 0.775 0.899 0.944 0.889 CB 1.559 19 residues pruned to eliminate duplicates Z: 66 85.027 2.489 1.235 0.683 0.938 0.754 CB 1.708 66 residues pruned to eliminate duplicates Z: 42 66.267 2.400 1.153 0.709 0.976 0.829 CB 1.698 42 residues pruned to eliminate duplicates Z: 18 36.821 2.213 0.982 0.924 1.000 0.941 CB 1.430 18 residues pruned to eliminate duplicates Z: 20 39.194 2.380 1.041 0.630 0.947 0.684 CB 1.729 20 residues pruned to eliminate duplicates Z: 20 45.376 2.429 1.224 0.628 1.000 0.632 CB 1.708 20 residues pruned to eliminate duplicates Z: 13 48.019 2.415 1.467 0.861 0.917 0.417 CB 1.865 13 residues pruned to eliminate duplicates Z: 13 30.618 2.408 1.275 0.673 0.917 0.750 CB 1.501 13 residues pruned to eliminate duplicates Z: 87 99.805 2.469 1.197 0.672 0.977 0.802 CB 1.734 87 residues pruned to eliminate duplicates Z: 52 82.006 2.491 1.277 0.716 0.941 0.804 CB 1.769 52 residues pruned to eliminate duplicates Z: 17 28.858 2.078 1.121 0.568 1.000 0.875 CB 1.533 17 residues pruned to eliminate duplicates Z: 19 39.844 2.468 0.995 0.610 0.889 0.778 CB 1.932 19 residues pruned to eliminate duplicates Z: 18 30.149 2.208 0.587 0.942 1.000 0.941 CB 1.447 18 residues pruned to eliminate duplicates Z: 18 37.180 2.151 1.143 0.868 1.000 0.529 CB 1.430 18 residues pruned to eliminate duplicates Z: 88 92.834 2.446 1.107 0.660 0.954 0.655 CB 1.745 88 residues pruned to eliminate duplicates Z: 35 45.065 2.393 0.910 0.621 0.971 0.676 CB 1.555 35 residues pruned to eliminate duplicates Z: 18 30.672 2.199 0.675 0.924 1.000 0.882 CB 1.418 18 residues pruned to eliminate duplicates Z: 13 39.681 2.383 0.936 0.877 1.000 0.750 CB 1.803 13 residues pruned to eliminate duplicates Z: 10 29.544 2.210 1.486 0.792 0.889 0.556 CB 1.560 10 residues pruned to eliminate duplicates Z: 16 34.540 2.360 1.028 0.689 0.867 0.400 CB 1.808 16 residues pruned to eliminate duplicates Z: 18 31.946 2.162 0.819 0.896 1.000 0.941 CB 1.412 18 residues pruned to eliminate duplicates Z: 11 22.831 1.887 1.012 0.836 1.000 0.700 CB 1.424 11 residues pruned to eliminate duplicates Z: 18 34.559 2.220 0.842 0.912 1.000 1.000 CB 1.451 18 residues pruned to eliminate duplicates Z: 8 37.808 2.636 0.997 0.863 1.000 1.000 CB 1.992 8 residues pruned to eliminate duplicates Z: 23 34.339 2.260 0.957 0.565 1.000 0.591 CB 1.555 23 residues pruned to eliminate duplicates Z: 12 38.491 2.552 1.051 0.934 0.909 0.727 CB 1.701 12 residues pruned to eliminate duplicates Z: 50 65.074 2.489 1.088 0.611 0.939 0.673 CB 1.715 50 residues pruned to eliminate duplicates Z: 35 65.544 2.440 1.027 0.790 1.000 0.882 CB 1.762 35 residues pruned to eliminate duplicates Z: 65 89.229 2.530 1.202 0.671 0.969 0.703 CB 1.765 65 residues pruned to eliminate duplicates Z: 32 60.154 2.485 1.079 0.656 0.968 0.710 CB 1.868 32 residues pruned to eliminate duplicates Z: 19 32.188 2.281 1.237 0.648 0.889 0.667 CB 1.456 19 residues pruned to eliminate duplicates Z: 56 70.702 2.399 1.092 0.693 0.945 0.655 CB 1.684 56 residues pruned to eliminate duplicates Z: 13 39.837 2.492 0.954 0.887 1.000 0.833 CA 1.703 13 residues pruned to eliminate duplicates Z: 26 39.051 2.354 0.701 0.722 0.960 0.880 CB 1.663 26 residues pruned to eliminate duplicates Z: 11 6.137 1.732 0.376 0.610 0.900 0.600 CB 0.815 11 residues pruned to eliminate duplicates Z: 7 3.295 1.777 -0.307 0.553 0.833 0.333 O 1.245 Z: 18 25.305 2.145 0.414 0.912 1.000 0.941 CB 1.433 18 residues pruned to eliminate duplicates Z: 26 35.616 2.292 0.615 0.711 1.000 0.920 CB 1.589 26 residues pruned to eliminate duplicates Z: 7 2.116 1.720 0.043 0.866 1.000 0.833 CB 0.352 Z: 10 20.646 2.290 0.694 0.690 1.000 0.667 CB 1.491 10 residues pruned to eliminate duplicates Z: 7 9.888 1.999 0.371 0.832 1.000 1.000 CB 1.106 Z: 11 23.198 2.040 1.252 0.686 0.900 0.700 CB 1.496 11 residues pruned to eliminate duplicates Z: 6 3.303 1.550 0.171 0.624 0.600 0.600 O 1.207 Z: 8 25.275 2.403 0.579 0.868 1.000 0.857 CA 1.841 8 residues pruned to eliminate duplicates Z: 47 59.244 2.448 0.989 0.615 0.957 0.761 CB 1.682 47 residues pruned to eliminate duplicates Z: 46 68.466 2.426 1.119 0.691 0.978 0.711 CB 1.705 46 residues pruned to eliminate duplicates Z: 23 46.098 2.526 1.368 0.546 0.909 0.591 CB 1.728 23 residues pruned to eliminate duplicates Z: 13 12.471 2.243 0.533 0.243 0.833 0.500 CB 1.692 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 20 31.944 2.015 0.756 0.903 1.000 0.895 CB 1.477 20 residues pruned to eliminate duplicates Z: 74 88.798 2.498 1.159 0.624 0.945 0.767 CB 1.814 74 residues pruned to eliminate duplicates Z: 85 93.477 2.503 1.140 0.656 0.940 0.726 CB 1.751 85 residues pruned to eliminate duplicates Z: 68 88.258 2.486 1.206 0.670 0.970 0.687 CB 1.733 68 residues pruned to eliminate duplicates Z: 36 70.437 2.467 1.222 0.724 1.000 0.714 CB 1.774 36 residues pruned to eliminate duplicates Z: 19 41.387 2.119 1.188 0.899 1.000 0.778 CB 1.503 19 residues pruned to eliminate duplicates Z: 86 95.297 2.493 1.213 0.655 0.953 0.718 CB 1.702 86 residues pruned to eliminate duplicates Z: 18 37.966 2.185 1.103 0.908 1.000 0.706 CB 1.423 18 residues pruned to eliminate duplicates Z: 85 92.493 2.506 1.073 0.653 0.952 0.690 CB 1.769 85 residues pruned to eliminate duplicates Z: 65 93.300 2.543 1.231 0.697 0.984 0.672 CB 1.744 65 residues pruned to eliminate duplicates Z: 37 66.234 2.480 1.167 0.711 0.972 0.722 CB 1.744 37 residues pruned to eliminate duplicates Z: 84 91.041 2.511 1.070 0.655 0.952 0.687 CB 1.748 84 residues pruned to eliminate duplicates Z: 39 59.955 2.411 1.234 0.678 0.921 0.711 CB 1.664 39 residues pruned to eliminate duplicates Z: 66 90.953 2.511 1.166 0.690 0.985 0.754 CB 1.770 66 residues pruned to eliminate duplicates Z: 33 63.636 2.466 1.092 0.781 0.969 0.844 CB 1.758 33 residues pruned to eliminate duplicates Z: 88 96.170 2.474 1.185 0.654 0.954 0.655 CB 1.733 88 residues pruned to eliminate duplicates Z: 60 81.716 2.468 1.117 0.665 0.966 0.593 CB 1.808 60 residues pruned to eliminate duplicates Z: 37 67.079 2.458 1.209 0.699 0.944 0.722 CB 1.818 37 residues pruned to eliminate duplicates Z: 86 88.749 2.509 1.027 0.651 0.941 0.694 CB 1.748 86 residues pruned to eliminate duplicates Z: 86 98.676 2.509 1.205 0.665 0.953 0.647 CB 1.743 86 residues pruned to eliminate duplicates Z: 67 86.330 2.492 1.151 0.691 0.955 0.682 CB 1.745 67 residues pruned to eliminate duplicates Z: 65 93.710 2.553 1.175 0.683 0.984 0.672 CB 1.811 65 residues pruned to eliminate duplicates Z: 66 90.734 2.525 1.199 0.700 0.954 0.785 CB 1.771 66 residues pruned to eliminate duplicates Z: 84 95.542 2.529 1.113 0.666 0.940 0.747 CB 1.790 84 residues pruned to eliminate duplicates Z: 88 90.578 2.462 1.043 0.658 0.966 0.724 CB 1.726 87 residues pruned to eliminate duplicates Z: 12 55.820 2.675 1.441 0.912 0.909 0.727 CA 2.008 12 residues pruned to eliminate duplicates Z: 41 56.001 2.349 1.131 0.681 0.900 0.725 CB 1.664 41 residues pruned to eliminate duplicates Z: 86 94.767 2.496 1.146 0.664 0.953 0.706 CB 1.731 86 residues pruned to eliminate duplicates Z: 37 66.115 2.416 1.104 0.732 1.000 0.750 CB 1.759 37 residues pruned to eliminate duplicates Z: 86 99.294 2.518 1.204 0.663 0.953 0.741 CB 1.752 86 residues pruned to eliminate duplicates Z: 37 62.595 2.443 1.112 0.719 0.944 0.722 CB 1.756 37 residues pruned to eliminate duplicates Z: 38 68.690 2.395 1.179 0.735 0.973 0.811 CB 1.800 38 residues pruned to eliminate duplicates Z: 64 85.699 2.526 1.102 0.680 0.968 0.762 CB 1.779 64 residues pruned to eliminate duplicates Z: 85 100.427 2.514 1.243 0.661 0.952 0.702 CB 1.757 85 residues pruned to eliminate duplicates Z: 65 84.748 2.547 1.070 0.688 0.953 0.750 CB 1.775 65 residues pruned to eliminate duplicates Z: 87 96.781 2.474 1.177 0.657 0.965 0.756 CB 1.736 87 residues pruned to eliminate duplicates Z: 87 95.001 2.495 1.066 0.667 0.977 0.721 CB 1.744 87 residues pruned to eliminate duplicates Z: 33 56.234 2.532 1.171 0.583 0.969 0.750 CB 1.723 33 residues pruned to eliminate duplicates Z: 32 57.919 2.589 1.262 0.573 0.903 0.677 CB 1.834 32 residues pruned to eliminate duplicates Z: 32 52.083 2.542 1.104 0.622 0.903 0.613 CB 1.726 32 residues pruned to eliminate duplicates Z: 66 90.183 2.532 1.129 0.684 0.985 0.738 CB 1.780 66 residues pruned to eliminate duplicates Z: 87 96.945 2.490 1.198 0.661 0.953 0.756 CB 1.725 87 residues pruned to eliminate duplicates Z: 69 93.140 2.571 1.271 0.602 0.956 0.662 CB 1.836 69 residues pruned to eliminate duplicates Z: 85 96.907 2.503 1.157 0.666 0.964 0.714 CB 1.741 85 residues pruned to eliminate duplicates Z: 87 99.710 2.500 1.230 0.665 0.942 0.709 CB 1.758 87 residues pruned to eliminate duplicates Z: 67 85.368 2.504 1.100 0.696 0.955 0.742 CB 1.751 67 residues pruned to eliminate duplicates Z: 34 53.414 2.511 1.227 0.576 0.909 0.667 CB 1.700 34 residues pruned to eliminate duplicates Z: 52 59.242 2.491 1.034 0.567 0.922 0.627 CB 1.665 52 residues pruned to eliminate duplicates Z: 29 64.190 2.628 1.284 0.636 0.964 0.679 CB 1.845 29 residues pruned to eliminate duplicates Z: 88 96.779 2.491 1.193 0.657 0.954 0.736 CB 1.720 88 residues pruned to eliminate duplicates Z: 57 74.420 2.460 1.261 0.659 0.911 0.661 CB 1.693 57 residues pruned to eliminate duplicates Z: 86 93.919 2.498 1.090 0.653 0.953 0.729 CB 1.776 86 residues pruned to eliminate duplicates Z: 48 69.825 2.520 1.171 0.569 0.936 0.681 CB 1.860 35 residues pruned to eliminate duplicates Z: 10 10.535 1.845 0.948 0.307 0.889 0.556 CB 1.362 10 residues pruned to eliminate duplicates Z: 52 64.460 2.502 1.102 0.571 0.941 0.627 CB 1.702 52 residues pruned to eliminate duplicates Z: 86 93.519 2.512 1.091 0.672 0.953 0.765 CB 1.730 86 residues pruned to eliminate duplicates Z: 53 74.902 2.509 1.313 0.598 0.942 0.673 CB 1.730 53 residues pruned to eliminate duplicates Z: 86 94.529 2.478 1.187 0.663 0.953 0.718 CB 1.707 86 residues pruned to eliminate duplicates Z: 85 92.211 2.522 1.162 0.643 0.917 0.738 CB 1.761 85 residues pruned to eliminate duplicates Z: 86 99.716 2.510 1.190 0.659 0.976 0.706 CB 1.739 86 residues pruned to eliminate duplicates Z: 86 95.104 2.501 1.103 0.659 0.965 0.753 CB 1.754 86 residues pruned to eliminate duplicates Z: 87 95.317 2.484 1.130 0.660 0.965 0.791 CB 1.734 87 residues pruned to eliminate duplicates Z: 8 2.065 1.400 0.396 0.274 1.000 0.429 CB 0.516 8 residues pruned to eliminate duplicates Z: 34 60.600 2.528 1.372 0.593 0.939 0.788 CB 1.714 34 residues pruned to eliminate duplicates Z: 51 63.383 2.494 1.129 0.557 0.940 0.680 CB 1.699 51 residues pruned to eliminate duplicates Z: 87 95.263 2.496 1.108 0.662 0.965 0.733 CB 1.740 87 residues pruned to eliminate duplicates Z: 87 92.321 2.473 1.149 0.658 0.953 0.733 CB 1.696 87 residues pruned to eliminate duplicates Z: 20 33.235 2.416 0.865 0.589 0.947 0.737 CB 1.640 Z: 6 3.906 1.585 0.391 0.376 0.800 0.400 C 1.131 6 residues pruned to eliminate duplicates Z: 10 15.111 2.390 0.926 0.406 0.667 0.444 CA 1.812 10 residues pruned to eliminate duplicates Z: 87 94.754 2.477 1.191 0.649 0.953 0.721 CB 1.719 87 residues pruned to eliminate duplicates Z: 20 35.896 2.439 1.047 0.588 0.895 0.632 CB 1.694 19 residues pruned to eliminate duplicates Z: 6 3.243 1.599 0.669 0.325 0.600 0.400 C 1.098 6 residues pruned to eliminate duplicates Z: 22 39.868 2.341 0.947 0.616 1.000 0.762 CB 1.710 21 residues pruned to eliminate duplicates Z: 13 28.985 2.269 0.796 0.620 1.000 0.667 CA 1.834 16 residues pruned to eliminate duplicates Z: 11 14.163 2.148 0.655 0.623 0.800 0.500 CB 1.402 11 residues pruned to eliminate duplicates Z: 20 40.318 2.391 1.076 0.617 0.947 0.579 CB 1.761 20 residues pruned to eliminate duplicates Z: 10 27.682 2.347 0.958 0.791 1.000 0.667 CA 1.556 10 residues pruned to eliminate duplicates Z: 9 33.313 2.439 1.172 0.801 1.000 0.750 CA 1.709 10 residues pruned to eliminate duplicates Z: 11 33.653 2.205 1.489 0.771 0.900 0.700 CB 1.696 11 residues pruned to eliminate duplicates Z: 10 33.029 2.334 1.317 0.837 0.889 0.556 CA 1.713 10 residues pruned to eliminate duplicates Z: 23 35.683 2.277 1.095 0.615 0.955 0.591 CB 1.497 23 residues pruned to eliminate duplicates Z: 19 44.238 2.467 1.219 0.646 0.944 0.722 CB 1.760 19 residues pruned to eliminate duplicates Z: 85 101.109 2.517 1.213 0.675 0.964 0.774 CB 1.747 85 residues pruned to eliminate duplicates Z: 22 46.275 2.319 1.226 0.676 1.000 0.619 CB 1.664 22 residues pruned to eliminate duplicates 78 residues left after pruning, divided into chains as follows: A: 18 B: 46 C: 7 D: 7 CC for partial structure against native data = 44.37 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.750, Connect. = 0.763 for dens.mod. cycle 1 = 0.300, Contrast = 0.875, Connect. = 0.799 for dens.mod. cycle 2 = 0.300, Contrast = 1.069, Connect. = 0.827 for dens.mod. cycle 3 = 0.300, Contrast = 1.116, Connect. = 0.830 for dens.mod. cycle 4 = 0.300, Contrast = 1.153, Connect. = 0.833 for dens.mod. cycle 5 = 0.300, Contrast = 1.167, Connect. = 0.835 for dens.mod. cycle 6 = 0.300, Contrast = 1.180, Connect. = 0.835 for dens.mod. cycle 7 = 0.300, Contrast = 1.184, Connect. = 0.836 for dens.mod. cycle 8 = 0.300, Contrast = 1.189, Connect. = 0.837 for dens.mod. cycle 9 = 0.300, Contrast = 1.189, Connect. = 0.838 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 528 peaks > 0.5 sigma used to seed fragment search Space for about 174 unique residues taking solvent into account 106 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 41.492 2.183 1.308 0.924 1.000 0.778 CB 1.363 B: 10 31.202 2.213 1.038 0.877 1.000 0.889 CB 1.674 C: 20 47.305 2.443 1.263 0.673 0.947 0.632 CB 1.766 12 residues pruned to eliminate duplicates D: 12 56.401 2.638 1.265 0.900 1.000 0.727 CB 2.033 E: 12 52.255 2.557 1.334 0.874 1.000 0.818 CB 1.921 13 residues pruned to eliminate duplicates F: 63 93.542 2.555 1.242 0.699 0.984 0.758 CB 1.758 30 residues pruned to eliminate duplicates G: 13 39.224 2.380 1.095 0.868 1.000 0.833 CA 1.661 13 residues pruned to eliminate duplicates H: 12 50.552 2.526 1.346 0.901 1.000 0.818 CB 1.836 12 residues pruned to eliminate duplicates I: 86 93.118 2.493 1.113 0.667 0.953 0.753 CB 1.724 82 residues pruned to eliminate duplicates J: 13 53.315 2.412 1.467 0.908 1.000 0.917 CB 1.837 13 residues pruned to eliminate duplicates K: 19 32.633 2.111 1.131 0.893 0.833 0.667 CB 1.472 19 residues pruned to eliminate duplicates L: 18 39.241 2.226 1.376 0.905 0.941 0.765 CB 1.361 18 residues pruned to eliminate duplicates M: 14 45.811 2.490 1.113 0.913 1.000 0.923 CB 1.710 14 residues pruned to eliminate duplicates N: 11 29.582 2.087 1.084 0.874 1.000 0.800 CB 1.566 11 residues pruned to eliminate duplicates O: 88 92.808 2.447 1.170 0.652 0.943 0.759 CB 1.726 88 residues pruned to eliminate duplicates P: 85 93.867 2.499 1.137 0.648 0.976 0.762 CB 1.711 85 residues pruned to eliminate duplicates Q: 18 34.230 2.162 1.056 0.929 0.941 0.765 CB 1.389 18 residues pruned to eliminate duplicates R: 18 40.141 2.190 1.252 0.911 1.000 0.765 CB 1.399 18 residues pruned to eliminate duplicates S: 87 88.557 2.471 1.034 0.662 0.965 0.744 CB 1.694 87 residues pruned to eliminate duplicates T: 13 41.594 2.471 1.155 0.883 0.833 0.833 CA 1.957 13 residues pruned to eliminate duplicates U: 14 33.677 2.346 0.893 0.896 1.000 0.692 CB 1.506 14 residues pruned to eliminate duplicates V: 18 41.917 2.220 1.369 0.904 1.000 0.765 CB 1.377 18 residues pruned to eliminate duplicates W: 12 48.436 2.695 1.285 0.930 0.909 0.909 CB 1.824 12 residues pruned to eliminate duplicates X: 20 40.053 2.400 1.138 0.629 0.895 0.579 CB 1.774 20 residues pruned to eliminate duplicates Y: 13 49.936 2.494 1.322 0.879 1.000 0.750 CB 1.805 13 residues pruned to eliminate duplicates Z: 9 20.137 2.241 0.625 0.798 1.000 0.750 CA 1.506 9 residues pruned to eliminate duplicates Z: 80 101.398 2.518 1.291 0.695 0.937 0.722 CB 1.766 80 residues pruned to eliminate duplicates Z: 9 32.476 2.378 1.027 0.825 1.000 0.875 CA 1.798 9 residues pruned to eliminate duplicates Z: 18 36.038 2.199 1.039 0.911 1.000 0.706 CB 1.382 18 residues pruned to eliminate duplicates Z: 20 47.573 2.395 1.127 0.682 1.000 0.737 CB 1.813 20 residues pruned to eliminate duplicates Z: 20 41.425 2.334 1.346 0.639 0.895 0.632 CB 1.703 19 residues pruned to eliminate duplicates Z: 14 38.331 2.361 1.091 0.867 1.000 0.692 CB 1.575 14 residues pruned to eliminate duplicates Z: 65 93.687 2.543 1.252 0.686 0.984 0.734 CB 1.751 65 residues pruned to eliminate duplicates Z: 18 40.070 2.234 1.174 0.909 1.000 0.706 CB 1.420 19 residues pruned to eliminate duplicates Z: 15 16.048 1.989 1.033 0.416 0.929 0.643 CB 1.246 15 residues pruned to eliminate duplicates Z: 10 29.766 2.202 1.202 0.829 1.000 0.889 CB 1.539 11 residues pruned to eliminate duplicates Z: 18 37.013 2.239 0.980 0.931 1.000 1.000 CB 1.414 18 residues pruned to eliminate duplicates Z: 14 41.096 2.279 1.259 0.867 1.000 0.923 CA 1.619 14 residues pruned to eliminate duplicates Z: 12 40.807 2.592 0.742 0.889 1.000 0.818 CA 1.963 12 residues pruned to eliminate duplicates Z: 12 52.055 2.586 1.220 0.901 1.000 0.727 CA 1.952 12 residues pruned to eliminate duplicates Z: 13 20.721 2.282 0.887 0.594 0.833 0.583 CB 1.523 13 residues pruned to eliminate duplicates Z: 18 31.861 2.227 0.769 0.905 1.000 1.000 CB 1.396 18 residues pruned to eliminate duplicates Z: 12 48.335 2.602 1.095 0.848 1.000 0.818 CB 1.984 12 residues pruned to eliminate duplicates Z: 42 63.988 2.412 1.136 0.693 0.976 0.805 CB 1.668 42 residues pruned to eliminate duplicates Z: 12 48.024 2.648 1.407 0.908 0.909 0.545 CB 1.775 12 residues pruned to eliminate duplicates Z: 19 34.660 2.164 0.957 0.903 1.000 0.667 CB 1.375 19 residues pruned to eliminate duplicates Z: 11 42.487 2.644 1.203 0.823 0.900 0.700 CB 1.937 11 residues pruned to eliminate duplicates Z: 67 82.434 2.466 1.040 0.697 0.985 0.742 CB 1.710 67 residues pruned to eliminate duplicates Z: 24 53.676 2.615 1.394 0.622 0.913 0.783 CB 1.745 24 residues pruned to eliminate duplicates Z: 52 64.338 2.428 1.055 0.710 0.922 0.784 CB 1.619 52 residues pruned to eliminate duplicates Z: 20 33.525 2.071 0.940 0.910 0.947 0.632 CB 1.433 20 residues pruned to eliminate duplicates Z: 19 26.798 2.091 0.527 0.924 0.944 0.944 CB 1.471 19 residues pruned to eliminate duplicates Z: 50 66.856 2.481 1.144 0.603 0.959 0.694 CB 1.697 49 residues pruned to eliminate duplicates Z: 18 44.615 2.478 1.195 0.634 0.941 0.765 CB 1.863 18 residues pruned to eliminate duplicates Z: 37 42.430 2.304 0.954 0.593 0.889 0.639 CB 1.616 37 residues pruned to eliminate duplicates Z: 13 22.920 2.167 1.098 0.724 0.750 0.583 CB 1.585 11 residues pruned to eliminate duplicates Z: 22 38.114 2.282 1.298 0.622 0.952 0.762 CB 1.484 22 residues pruned to eliminate duplicates Z: 11 32.117 2.217 1.512 0.688 0.900 0.500 CA 1.705 13 residues pruned to eliminate duplicates Z: 9 31.210 2.243 1.608 0.748 1.000 0.875 CB 1.512 9 residues pruned to eliminate duplicates Z: 48 71.305 2.595 1.087 0.623 0.936 0.660 CB 1.826 48 residues pruned to eliminate duplicates Z: 13 29.137 2.339 0.786 0.872 0.917 0.917 CA 1.600 13 residues pruned to eliminate duplicates Z: 36 64.983 2.400 1.137 0.780 1.000 0.829 CB 1.673 36 residues pruned to eliminate duplicates Z: 12 22.242 2.291 1.026 0.614 0.909 0.727 CB 1.426 12 residues pruned to eliminate duplicates Z: 13 46.549 2.494 1.210 0.891 1.000 0.917 CA 1.752 13 residues pruned to eliminate duplicates Z: 6 18.008 2.151 1.167 0.751 1.000 0.800 N 1.382 Z: 31 60.807 2.605 1.231 0.623 0.967 0.700 CB 1.759 31 residues pruned to eliminate duplicates Z: 13 34.876 2.478 0.759 0.891 0.917 0.833 CA 1.811 13 residues pruned to eliminate duplicates Z: 9 4.705 1.776 -0.081 0.557 0.750 0.625 CB 1.286 Z: 8 14.152 1.976 1.140 0.757 0.857 0.857 N 1.174 Z: 18 30.827 2.193 0.716 0.926 1.000 0.941 CB 1.394 18 residues pruned to eliminate duplicates Z: 31 52.498 2.476 0.932 0.666 1.000 0.767 CB 1.719 31 residues pruned to eliminate duplicates Z: 55 67.446 2.448 1.165 0.600 0.944 0.685 CB 1.668 55 residues pruned to eliminate duplicates Z: 7 8.605 2.040 0.871 0.509 0.833 0.667 CB 1.095 4 residues pruned to eliminate duplicates Z: 14 23.331 2.068 0.909 0.543 0.923 0.615 CB 1.702 14 residues pruned to eliminate duplicates Z: 21 23.701 2.161 0.663 0.546 0.850 0.550 CB 1.659 30 residues pruned to eliminate duplicates Z: 9 37.832 2.397 1.182 0.881 1.000 0.875 CB 1.851 9 residues pruned to eliminate duplicates Z: 21 32.674 2.343 0.876 0.630 0.900 0.700 CB 1.634 21 residues pruned to eliminate duplicates Z: 13 21.731 1.962 0.801 0.721 1.000 0.750 CB 1.455 13 residues pruned to eliminate duplicates Z: 46 78.480 2.589 1.187 0.639 0.956 0.644 CB 1.898 46 residues pruned to eliminate duplicates Z: 12 11.112 1.927 0.732 0.396 0.818 0.636 CB 1.369 12 residues pruned to eliminate duplicates Z: 13 14.939 2.007 0.570 0.592 0.917 0.583 CB 1.366 13 residues pruned to eliminate duplicates Z: 53 77.523 2.416 1.215 0.711 0.981 0.673 CB 1.691 53 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 85 94.074 2.522 1.167 0.654 0.940 0.667 CB 1.731 85 residues pruned to eliminate duplicates Z: 73 82.780 2.507 1.119 0.626 0.931 0.722 CB 1.753 73 residues pruned to eliminate duplicates Z: 37 65.111 2.455 1.148 0.727 0.972 0.694 CB 1.726 37 residues pruned to eliminate duplicates Z: 18 35.799 2.248 0.957 0.916 1.000 0.882 CB 1.393 18 residues pruned to eliminate duplicates Z: 18 35.815 2.180 0.947 0.921 1.000 0.765 CB 1.440 18 residues pruned to eliminate duplicates Z: 19 38.968 2.118 1.190 0.879 1.000 0.833 CB 1.436 19 residues pruned to eliminate duplicates Z: 86 92.598 2.503 1.176 0.642 0.953 0.624 CB 1.694 86 residues pruned to eliminate duplicates Z: 87 94.170 2.484 1.181 0.666 0.953 0.686 CB 1.687 87 residues pruned to eliminate duplicates Z: 38 63.580 2.432 1.229 0.686 0.973 0.676 CB 1.671 38 residues pruned to eliminate duplicates Z: 68 82.996 2.473 1.157 0.685 0.970 0.746 CB 1.653 68 residues pruned to eliminate duplicates Z: 65 89.687 2.542 1.221 0.673 0.953 0.641 CB 1.776 65 residues pruned to eliminate duplicates Z: 18 41.863 2.231 1.304 0.914 1.000 0.706 CB 1.397 18 residues pruned to eliminate duplicates Z: 64 91.864 2.570 1.256 0.688 0.968 0.683 CB 1.735 64 residues pruned to eliminate duplicates Z: 67 88.708 2.496 1.260 0.670 0.955 0.636 CB 1.733 66 residues pruned to eliminate duplicates Z: 18 42.720 2.247 1.396 0.910 1.000 0.765 CB 1.365 18 residues pruned to eliminate duplicates Z: 38 68.859 2.465 1.368 0.708 0.946 0.730 CB 1.697 39 residues pruned to eliminate duplicates Z: 12 55.222 2.693 1.344 0.911 1.000 0.636 CB 1.869 12 residues pruned to eliminate duplicates Z: 62 79.301 2.474 1.138 0.661 0.951 0.738 CB 1.738 62 residues pruned to eliminate duplicates Z: 58 92.693 2.522 1.332 0.686 0.965 0.754 CB 1.824 58 residues pruned to eliminate duplicates Z: 13 57.180 2.460 1.559 0.881 1.000 0.833 CB 1.899 13 residues pruned to eliminate duplicates Z: 64 89.916 2.555 1.141 0.705 0.968 0.762 CB 1.775 64 residues pruned to eliminate duplicates Z: 87 91.288 2.488 1.089 0.657 0.965 0.709 CB 1.696 87 residues pruned to eliminate duplicates Z: 6 3.285 1.790 1.258 0.224 0.600 0.200 CB 0.837 6 residues pruned to eliminate duplicates Z: 63 79.059 2.485 1.126 0.663 0.952 0.694 CB 1.717 63 residues pruned to eliminate duplicates Z: 16 49.751 2.390 1.437 0.797 1.000 0.667 CB 1.701 16 residues pruned to eliminate duplicates Z: 64 82.527 2.538 1.219 0.671 0.905 0.746 CB 1.743 64 residues pruned to eliminate duplicates Z: 56 60.190 2.453 1.043 0.575 0.891 0.709 CB 1.692 56 residues pruned to eliminate duplicates Z: 66 89.862 2.532 1.207 0.679 0.969 0.800 CB 1.747 66 residues pruned to eliminate duplicates Z: 13 39.758 2.541 1.123 0.888 0.917 0.833 CB 1.673 13 residues pruned to eliminate duplicates Z: 65 92.235 2.550 1.226 0.701 0.984 0.766 CB 1.717 65 residues pruned to eliminate duplicates Z: 13 46.605 2.539 1.419 0.923 0.917 0.833 CB 1.680 13 residues pruned to eliminate duplicates Z: 65 92.695 2.557 1.188 0.694 0.984 0.797 CB 1.762 65 residues pruned to eliminate duplicates Z: 48 64.821 2.558 1.166 0.550 0.872 0.723 CB 1.863 41 residues pruned to eliminate duplicates Z: 12 44.758 2.541 1.241 0.894 1.000 0.909 CB 1.700 12 residues pruned to eliminate duplicates Z: 85 90.766 2.495 1.130 0.657 0.952 0.714 CB 1.692 85 residues pruned to eliminate duplicates Z: 62 92.963 2.586 1.169 0.702 0.984 0.754 CB 1.794 62 residues pruned to eliminate duplicates Z: 63 92.287 2.581 1.220 0.675 0.984 0.710 CB 1.769 63 residues pruned to eliminate duplicates Z: 86 93.729 2.490 1.149 0.671 0.965 0.753 CB 1.681 86 residues pruned to eliminate duplicates Z: 64 95.102 2.576 1.229 0.693 0.984 0.778 CB 1.777 64 residues pruned to eliminate duplicates Z: 65 90.868 2.541 1.245 0.685 0.969 0.734 CB 1.734 65 residues pruned to eliminate duplicates Z: 69 88.719 2.511 1.242 0.667 0.956 0.735 CB 1.714 69 residues pruned to eliminate duplicates Z: 35 52.171 2.464 1.234 0.532 0.882 0.647 CB 1.786 35 residues pruned to eliminate duplicates Z: 50 63.629 2.498 1.154 0.597 0.918 0.694 CB 1.678 50 residues pruned to eliminate duplicates Z: 33 58.900 2.523 1.308 0.596 0.969 0.750 CB 1.683 33 residues pruned to eliminate duplicates Z: 64 85.941 2.543 1.148 0.685 0.952 0.762 CB 1.756 64 residues pruned to eliminate duplicates Z: 34 65.188 2.518 1.489 0.587 0.909 0.727 CB 1.831 34 residues pruned to eliminate duplicates Z: 66 88.846 2.522 1.172 0.675 0.969 0.754 CB 1.767 66 residues pruned to eliminate duplicates Z: 83 83.445 2.465 1.099 0.624 0.939 0.659 CB 1.687 83 residues pruned to eliminate duplicates Z: 65 93.625 2.540 1.266 0.694 0.984 0.766 CB 1.730 65 residues pruned to eliminate duplicates Z: 6 3.695 1.710 0.303 0.401 1.000 0.400 CB 0.823 6 residues pruned to eliminate duplicates Z: 65 92.735 2.555 1.225 0.680 0.984 0.766 CB 1.756 65 residues pruned to eliminate duplicates Z: 46 66.063 2.581 0.981 0.618 0.933 0.644 CB 1.846 28 residues pruned to eliminate duplicates Z: 14 44.434 2.558 1.017 0.685 1.000 0.769 CA 2.016 14 residues pruned to eliminate duplicates Z: 64 81.812 2.568 1.057 0.677 0.937 0.778 CB 1.771 63 residues pruned to eliminate duplicates Z: 12 46.546 2.592 0.966 0.907 1.000 0.818 CA 1.957 12 residues pruned to eliminate duplicates Z: 35 63.013 2.415 1.134 0.778 1.000 0.794 CB 1.641 35 residues pruned to eliminate duplicates Z: 39 56.335 2.390 1.121 0.667 0.947 0.763 CB 1.630 39 residues pruned to eliminate duplicates Z: 20 41.315 2.418 1.202 0.616 0.895 0.632 CB 1.783 Z: 10 27.041 2.170 1.034 0.807 1.000 0.556 CB 1.563 11 residues pruned to eliminate duplicates Z: 11 32.690 2.101 1.415 0.839 1.000 0.600 CB 1.521 11 residues pruned to eliminate duplicates Z: 10 34.821 2.215 1.269 0.835 1.000 0.667 CA 1.730 10 residues pruned to eliminate duplicates Z: 19 57.670 2.477 1.476 0.702 1.000 0.722 CB 1.844 20 residues pruned to eliminate duplicates Z: 10 31.562 2.419 1.297 0.797 0.889 0.778 CB 1.642 10 residues pruned to eliminate duplicates 81 residues left after pruning, divided into chains as follows: A: 18 B: 46 C: 17 CC for partial structure against native data = 46.88 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.769, Connect. = 0.770 for dens.mod. cycle 1 = 0.300, Contrast = 0.891, Connect. = 0.803 for dens.mod. cycle 2 = 0.300, Contrast = 1.084, Connect. = 0.827 for dens.mod. cycle 3 = 0.300, Contrast = 1.123, Connect. = 0.831 for dens.mod. cycle 4 = 0.300, Contrast = 1.157, Connect. = 0.833 for dens.mod. cycle 5 = 0.300, Contrast = 1.167, Connect. = 0.834 for dens.mod. cycle 6 = 0.300, Contrast = 1.179, Connect. = 0.835 for dens.mod. cycle 7 = 0.300, Contrast = 1.182, Connect. = 0.836 for dens.mod. cycle 8 = 0.300, Contrast = 1.186, Connect. = 0.836 for dens.mod. cycle 9 = 0.300, Contrast = 1.187, Connect. = 0.837 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 541 peaks > 0.5 sigma used to seed fragment search Space for about 174 unique residues taking solvent into account 106 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 53.970 2.531 1.307 0.915 1.000 0.909 CB 1.970 B: 19 39.207 2.172 1.269 0.904 1.000 0.778 CB 1.335 C: 13 43.606 2.543 1.088 0.907 0.917 0.750 CB 1.837 13 residues pruned to eliminate duplicates D: 12 47.369 2.667 1.202 0.834 0.909 0.727 CA 2.006 12 residues pruned to eliminate duplicates E: 32 48.278 2.521 1.096 0.577 0.935 0.613 CB 1.628 F: 21 37.156 2.367 0.933 0.608 1.000 0.750 CB 1.638 G: 12 47.874 2.522 1.294 0.862 1.000 0.909 CB 1.831 12 residues pruned to eliminate duplicates H: 10 29.024 2.336 1.169 0.798 0.889 0.778 CA 1.656 11 residues pruned to eliminate duplicates I: 13 39.148 2.401 1.266 0.802 0.917 0.500 CB 1.741 13 residues pruned to eliminate duplicates J: 20 36.276 2.072 1.152 0.918 0.947 0.737 CB 1.389 20 residues pruned to eliminate duplicates K: 86 95.640 2.488 1.148 0.670 0.965 0.788 CB 1.719 82 residues pruned to eliminate duplicates L: 34 55.684 2.504 1.316 0.534 0.909 0.606 CB 1.777 34 residues pruned to eliminate duplicates M: 11 66.488 2.781 1.439 0.939 1.000 0.900 CB 2.154 11 residues pruned to eliminate duplicates N: 10 28.401 2.309 0.697 0.921 1.000 1.000 CA 1.700 10 residues pruned to eliminate duplicates O: 17 35.597 2.233 1.167 0.936 0.938 0.812 CB 1.366 17 residues pruned to eliminate duplicates P: 12 42.289 2.496 1.172 0.864 0.909 0.909 CB 1.897 12 residues pruned to eliminate duplicates Q: 10 28.362 2.294 0.889 0.823 1.000 0.889 CB 1.649 10 residues pruned to eliminate duplicates R: 85 95.537 2.485 1.204 0.657 0.952 0.667 CB 1.728 86 residues pruned to eliminate duplicates S: 14 32.791 2.351 0.711 0.899 1.000 0.923 CA 1.616 14 residues pruned to eliminate duplicates T: 17 25.972 2.283 1.038 0.559 0.812 0.500 CB 1.622 17 residues pruned to eliminate duplicates U: 18 34.903 2.248 0.866 0.917 1.000 0.824 CB 1.424 18 residues pruned to eliminate duplicates V: 18 38.647 2.208 1.104 0.928 1.000 0.824 CB 1.414 18 residues pruned to eliminate duplicates W: 12 55.524 2.650 1.451 0.886 0.909 0.818 CA 2.046 12 residues pruned to eliminate duplicates X: 15 31.129 2.268 0.947 0.763 0.857 0.643 CB 1.741 15 residues pruned to eliminate duplicates Y: 25 51.113 2.632 1.418 0.563 0.875 0.542 CB 1.762 25 residues pruned to eliminate duplicates Z: 80 95.748 2.531 1.195 0.647 0.937 0.759 CB 1.805 80 residues pruned to eliminate duplicates Z: 86 96.686 2.483 1.199 0.659 0.965 0.753 CB 1.717 88 residues pruned to eliminate duplicates Z: 9 28.686 2.328 0.841 0.810 1.000 0.875 CA 1.807 9 residues pruned to eliminate duplicates Z: 12 23.817 1.955 1.132 0.733 0.909 0.545 CB 1.536 12 residues pruned to eliminate duplicates Z: 24 36.183 2.249 1.053 0.573 0.957 0.609 CB 1.593 24 residues pruned to eliminate duplicates Z: 19 30.637 2.159 0.780 0.925 1.000 0.889 CB 1.318 19 residues pruned to eliminate duplicates Z: 66 90.577 2.518 1.231 0.688 0.969 0.800 CB 1.736 66 residues pruned to eliminate duplicates Z: 19 36.212 2.129 0.963 0.907 1.000 0.833 CB 1.451 19 residues pruned to eliminate duplicates Z: 17 37.715 2.247 1.069 0.919 1.000 0.750 CB 1.430 17 residues pruned to eliminate duplicates Z: 83 93.906 2.490 1.195 0.641 0.951 0.695 CB 1.748 83 residues pruned to eliminate duplicates Z: 73 75.921 2.440 1.061 0.628 0.917 0.736 CB 1.721 73 residues pruned to eliminate duplicates Z: 13 47.617 2.559 1.538 0.896 0.833 0.750 CB 1.820 13 residues pruned to eliminate duplicates Z: 18 28.167 2.171 0.573 0.886 1.000 0.765 CB 1.443 18 residues pruned to eliminate duplicates Z: 40 58.307 2.419 1.051 0.698 0.949 0.795 CB 1.656 40 residues pruned to eliminate duplicates Z: 37 48.158 2.244 1.005 0.683 0.917 0.667 CB 1.644 37 residues pruned to eliminate duplicates Z: 19 32.609 2.118 0.809 0.908 1.000 0.889 CB 1.425 19 residues pruned to eliminate duplicates Z: 17 40.044 2.244 1.260 0.917 1.000 0.812 CB 1.394 17 residues pruned to eliminate duplicates Z: 32 60.286 2.497 1.310 0.623 0.935 0.677 CB 1.787 32 residues pruned to eliminate duplicates Z: 18 34.123 2.227 0.869 0.915 1.000 0.882 CB 1.405 18 residues pruned to eliminate duplicates Z: 51 84.326 2.527 1.199 0.741 0.980 0.840 CB 1.764 51 residues pruned to eliminate duplicates Z: 20 39.391 2.391 0.906 0.683 1.000 0.842 CB 1.677 20 residues pruned to eliminate duplicates Z: 7 2.940 2.029 0.681 0.282 0.333 0.333 N 1.350 7 residues pruned to eliminate duplicates Z: 18 35.700 2.199 0.977 0.914 1.000 0.706 CB 1.409 18 residues pruned to eliminate duplicates Z: 12 27.939 1.936 1.592 0.714 0.909 0.364 CB 1.521 12 residues pruned to eliminate duplicates Z: 19 30.340 2.066 0.918 0.914 1.000 0.722 CB 1.276 18 residues pruned to eliminate duplicates Z: 10 5.222 1.881 -0.130 0.672 0.889 0.556 CB 1.021 Z: 19 30.341 2.121 0.948 0.876 0.944 0.778 CB 1.333 19 residues pruned to eliminate duplicates Z: 24 44.598 2.511 1.199 0.543 0.957 0.609 CB 1.688 24 residues pruned to eliminate duplicates Z: 12 39.501 2.318 1.071 0.848 1.000 0.636 CA 1.841 12 residues pruned to eliminate duplicates Z: 24 30.950 2.302 0.979 0.527 0.870 0.609 CB 1.586 24 residues pruned to eliminate duplicates Z: 8 43.227 2.564 1.468 0.880 1.000 0.714 CB 1.872 10 residues pruned to eliminate duplicates Z: 8 8.516 1.995 1.034 0.819 0.857 0.857 CB 0.701 Z: 8 3.901 2.151 1.018 0.806 1.000 0.857 CB 0.260 Z: 34 69.299 2.461 1.181 0.782 1.000 0.848 CB 1.754 34 residues pruned to eliminate duplicates Z: 12 15.227 1.952 0.708 0.522 0.909 0.455 CB 1.482 12 residues pruned to eliminate duplicates Z: 35 60.308 2.363 1.258 0.721 0.941 0.588 CB 1.686 35 residues pruned to eliminate duplicates Z: 19 35.750 2.087 0.978 0.908 1.000 0.833 CB 1.449 19 residues pruned to eliminate duplicates Z: 15 22.988 2.049 0.741 0.711 0.929 0.429 CA 1.532 15 residues pruned to eliminate duplicates Z: 67 80.953 2.493 1.070 0.689 0.955 0.606 CB 1.701 67 residues pruned to eliminate duplicates Z: 23 19.003 2.185 0.968 0.391 0.773 0.591 CB 1.369 23 residues pruned to eliminate duplicates Z: 54 64.757 2.366 1.155 0.619 0.962 0.755 CB 1.620 54 residues pruned to eliminate duplicates Z: 13 29.504 2.474 0.489 0.862 1.000 0.750 CA 1.698 13 residues pruned to eliminate duplicates Z: 30 52.556 2.545 1.060 0.662 0.931 0.690 CB 1.721 30 residues pruned to eliminate duplicates Z: 53 75.857 2.419 1.143 0.736 0.981 0.808 CB 1.674 53 residues pruned to eliminate duplicates Z: 8 4.506 1.662 0.038 0.405 0.857 0.714 CB 1.273 8 residues pruned to eliminate duplicates Z: 22 23.910 2.141 0.530 0.582 0.905 0.619 CB 1.627 22 residues pruned to eliminate duplicates Z: 27 38.749 2.248 0.870 0.688 1.000 0.654 CB 1.523 27 residues pruned to eliminate duplicates Z: 25 37.562 2.321 0.782 0.718 1.000 0.833 CB 1.523 25 residues pruned to eliminate duplicates Z: 62 74.212 2.384 1.069 0.677 0.967 0.803 CB 1.692 62 residues pruned to eliminate duplicates Z: 34 57.500 2.545 1.064 0.603 0.970 0.667 CB 1.782 34 residues pruned to eliminate duplicates Z: 19 23.676 2.083 0.422 0.908 1.000 0.889 CB 1.338 19 residues pruned to eliminate duplicates Z: 12 14.138 1.772 0.444 0.851 1.000 0.909 CB 1.234 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 67 86.500 2.495 1.112 0.687 0.985 0.682 CB 1.729 67 residues pruned to eliminate duplicates Z: 87 92.098 2.467 1.111 0.674 0.942 0.744 CB 1.725 87 residues pruned to eliminate duplicates Z: 66 89.258 2.523 1.222 0.677 0.969 0.662 CB 1.732 66 residues pruned to eliminate duplicates Z: 86 85.502 2.484 1.104 0.659 0.906 0.659 CB 1.690 86 residues pruned to eliminate duplicates Z: 67 87.229 2.510 1.179 0.666 0.970 0.697 CB 1.736 67 residues pruned to eliminate duplicates Z: 64 94.423 2.566 1.298 0.696 0.968 0.746 CB 1.742 64 residues pruned to eliminate duplicates Z: 35 61.607 2.383 1.253 0.735 0.941 0.735 CB 1.692 35 residues pruned to eliminate duplicates Z: 66 82.147 2.511 1.086 0.690 0.954 0.738 CB 1.714 66 residues pruned to eliminate duplicates Z: 68 80.602 2.473 1.113 0.680 0.940 0.746 CB 1.699 68 residues pruned to eliminate duplicates Z: 88 97.123 2.471 1.158 0.672 0.977 0.701 CB 1.706 88 residues pruned to eliminate duplicates Z: 66 85.686 2.521 1.153 0.677 0.954 0.692 CB 1.744 66 residues pruned to eliminate duplicates Z: 65 78.246 2.513 1.050 0.681 0.938 0.750 CB 1.715 65 residues pruned to eliminate duplicates Z: 88 97.428 2.477 1.233 0.662 0.954 0.747 CB 1.703 88 residues pruned to eliminate duplicates Z: 65 85.964 2.544 1.094 0.668 0.984 0.766 CB 1.754 65 residues pruned to eliminate duplicates Z: 65 87.893 2.528 1.124 0.695 0.984 0.812 CB 1.738 65 residues pruned to eliminate duplicates Z: 37 63.762 2.455 1.174 0.702 0.944 0.806 CB 1.754 38 residues pruned to eliminate duplicates Z: 6 9.846 2.178 1.094 0.383 0.800 0.000 CA 1.367 6 residues pruned to eliminate duplicates Z: 87 87.385 2.451 1.110 0.660 0.930 0.756 CB 1.688 87 residues pruned to eliminate duplicates Z: 16 45.739 2.407 1.322 0.790 1.000 0.667 CB 1.638 16 residues pruned to eliminate duplicates Z: 66 93.283 2.541 1.165 0.695 0.985 0.769 CB 1.787 66 residues pruned to eliminate duplicates Z: 66 80.620 2.492 1.123 0.669 0.954 0.708 CB 1.695 66 residues pruned to eliminate duplicates Z: 66 83.446 2.495 1.140 0.675 0.969 0.785 CB 1.702 66 residues pruned to eliminate duplicates Z: 14 30.389 2.330 1.022 0.783 0.923 0.615 CB 1.510 14 residues pruned to eliminate duplicates Z: 87 90.558 2.493 1.087 0.675 0.942 0.756 CB 1.696 87 residues pruned to eliminate duplicates Z: 68 78.179 2.455 1.125 0.674 0.940 0.791 CB 1.659 67 residues pruned to eliminate duplicates Z: 13 42.484 2.472 1.621 0.924 0.917 0.833 CB 1.450 13 residues pruned to eliminate duplicates Z: 47 68.642 2.575 1.265 0.603 0.891 0.652 CB 1.766 47 residues pruned to eliminate duplicates Z: 66 86.098 2.527 1.079 0.682 0.985 0.815 CB 1.746 66 residues pruned to eliminate duplicates Z: 32 55.657 2.531 1.144 0.619 0.935 0.645 CB 1.760 32 residues pruned to eliminate duplicates Z: 66 91.339 2.518 1.227 0.705 0.969 0.723 CB 1.730 66 residues pruned to eliminate duplicates Z: 66 96.624 2.535 1.230 0.701 0.985 0.800 CB 1.793 66 residues pruned to eliminate duplicates Z: 66 81.404 2.496 1.096 0.686 0.938 0.785 CB 1.733 66 residues pruned to eliminate duplicates Z: 86 94.306 2.465 1.142 0.680 0.965 0.753 CB 1.703 86 residues pruned to eliminate duplicates Z: 67 95.386 2.517 1.335 0.698 0.970 0.803 CB 1.720 67 residues pruned to eliminate duplicates Z: 34 58.212 2.536 1.228 0.542 0.939 0.576 CB 1.832 34 residues pruned to eliminate duplicates Z: 85 103.114 2.500 1.312 0.675 0.952 0.762 CB 1.739 82 residues pruned to eliminate duplicates Z: 6 5.267 1.574 0.943 0.272 0.800 0.600 C 1.248 6 residues pruned to eliminate duplicates Z: 66 95.195 2.535 1.264 0.699 0.969 0.769 CB 1.770 66 residues pruned to eliminate duplicates Z: 36 44.631 2.390 0.946 0.586 0.914 0.629 CB 1.634 36 residues pruned to eliminate duplicates Z: 54 75.463 2.501 1.216 0.630 0.962 0.755 CB 1.719 54 residues pruned to eliminate duplicates Z: 29 59.352 2.623 1.345 0.641 0.893 0.714 CB 1.790 29 residues pruned to eliminate duplicates Z: 65 85.122 2.516 1.198 0.659 0.953 0.812 CB 1.742 65 residues pruned to eliminate duplicates Z: 33 59.082 2.554 1.204 0.600 0.938 0.688 CB 1.799 33 residues pruned to eliminate duplicates Z: 67 91.031 2.508 1.269 0.682 0.939 0.712 CB 1.773 67 residues pruned to eliminate duplicates Z: 13 54.628 2.770 1.131 0.765 1.000 0.750 CA 2.111 13 residues pruned to eliminate duplicates Z: 66 81.329 2.514 1.039 0.668 0.969 0.723 CB 1.738 66 residues pruned to eliminate duplicates Z: 88 81.680 2.443 0.935 0.635 0.943 0.667 CB 1.732 88 residues pruned to eliminate duplicates Z: 65 77.913 2.529 0.981 0.673 0.938 0.641 CB 1.767 65 residues pruned to eliminate duplicates Z: 43 52.627 2.285 0.939 0.676 0.976 0.738 CB 1.597 43 residues pruned to eliminate duplicates Z: 67 88.923 2.521 1.103 0.692 0.985 0.742 CB 1.759 67 residues pruned to eliminate duplicates Z: 66 92.324 2.543 1.180 0.689 0.985 0.769 CB 1.764 66 residues pruned to eliminate duplicates Z: 67 82.166 2.499 1.006 0.686 0.970 0.742 CB 1.753 67 residues pruned to eliminate duplicates Z: 64 85.534 2.572 1.136 0.688 0.937 0.810 CB 1.763 64 residues pruned to eliminate duplicates Z: 66 84.647 2.530 1.051 0.686 0.969 0.738 CB 1.760 66 residues pruned to eliminate duplicates Z: 37 59.908 2.452 0.984 0.714 0.972 0.806 CB 1.740 37 residues pruned to eliminate duplicates Z: 19 40.283 2.484 0.973 0.673 0.944 0.889 CB 1.749 19 residues pruned to eliminate duplicates Z: 86 95.347 2.497 1.190 0.669 0.953 0.753 CB 1.698 86 residues pruned to eliminate duplicates Z: 20 41.228 2.400 1.139 0.675 0.842 0.684 CB 1.862 20 residues pruned to eliminate duplicates Z: 23 41.718 2.253 1.135 0.611 1.000 0.818 CB 1.664 20 residues pruned to eliminate duplicates Z: 6 8.896 2.109 1.150 0.267 0.800 0.400 CA 1.431 6 residues pruned to eliminate duplicates Z: 18 50.627 2.516 1.296 0.737 0.882 0.706 CB 1.947 18 residues pruned to eliminate duplicates Z: 19 45.308 2.424 1.296 0.622 0.889 0.722 CB 1.923 19 residues pruned to eliminate duplicates Z: 22 38.635 2.315 1.115 0.611 0.952 0.619 CB 1.628 24 residues pruned to eliminate duplicates Z: 10 35.908 2.300 1.351 0.834 1.000 0.556 CB 1.659 10 residues pruned to eliminate duplicates Z: 22 39.321 2.286 1.055 0.606 1.000 0.571 CB 1.651 21 residues pruned to eliminate duplicates Z: 11 34.596 2.144 1.234 0.788 1.000 0.500 CB 1.774 11 residues pruned to eliminate duplicates Z: 22 43.130 2.309 1.029 0.672 1.000 0.667 CB 1.714 22 residues pruned to eliminate duplicates Z: 15 19.992 1.900 1.099 0.684 0.786 0.571 CB 1.440 15 residues pruned to eliminate duplicates Z: 19 45.359 2.428 1.235 0.679 0.889 0.667 CB 1.880 19 residues pruned to eliminate duplicates 88 residues left after pruning, divided into chains as follows: A: 88 CC for partial structure against native data = 48.66 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.779, Connect. = 0.775 for dens.mod. cycle 1 = 0.300, Contrast = 0.900, Connect. = 0.806 for dens.mod. cycle 2 = 0.300, Contrast = 1.085, Connect. = 0.829 for dens.mod. cycle 3 = 0.300, Contrast = 1.128, Connect. = 0.832 for dens.mod. cycle 4 = 0.300, Contrast = 1.158, Connect. = 0.833 for dens.mod. cycle 5 = 0.300, Contrast = 1.172, Connect. = 0.835 for dens.mod. cycle 6 = 0.300, Contrast = 1.182, Connect. = 0.836 for dens.mod. cycle 7 = 0.300, Contrast = 1.188, Connect. = 0.837 for dens.mod. cycle 8 TimeTaking 43.73