null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 16:44:44 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: ./1vjx-2.3-parrot-hancs/1vjx-2.3-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vjx-2.3-parrot-hancs/1vjx-2.3-parrot-hancs.ins Phases from ./1vjx-2.3-parrot-hancs/1vjx-2.3-parrot-hancs.phi Native data from ./1vjx-2.3-parrot-hancs/1vjx-2.3-parrot-hancs.hkl Listing output to ./1vjx-2.3-parrot-hancs/1vjx-2.3-parrot-hancs.lst Phases output to ./1vjx-2.3-parrot-hancs/1vjx-2.3-parrot-hancs.phs Poly-Ala trace output to ./1vjx-2.3-parrot-hancs/1vjx-2.3-parrot-hancs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: I 41 2 2 Allowed origin shift code:110 9305 Reflections read from file ./1vjx-2.3-parrot-hancs/1vjx-2.3-parrot-hancs.phi 9305 Reflections read from file ./1vjx-2.3-parrot-hancs/1vjx-2.3-parrot-hancs.hkl 9305 Unique data, highest resolution = 2.300 Angstroms Anisotropic scaling: intensities multiplied by 0.000067h^2 +0.000067k^2 -0.000038l^2 +0.000000kl +0.000000hl +0.000000hk 253 Reflections with d > 2.500 and 0 in range 2.500 > d > 2.300 added Density sharpening factor set to 0.30 Fourier grid = 128 x 128 x 20 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.736 = 0.300, Contrast = 0.435, Connect. = 0.666 for dens.mod. cycle 1 = 0.300, Contrast = 0.511, Connect. = 0.687 for dens.mod. cycle 2 = 0.300, Contrast = 0.608, Connect. = 0.718 for dens.mod. cycle 3 = 0.300, Contrast = 0.627, Connect. = 0.725 for dens.mod. cycle 4 = 0.300, Contrast = 0.641, Connect. = 0.730 for dens.mod. cycle 5 = 0.300, Contrast = 0.650, Connect. = 0.733 for dens.mod. cycle 6 = 0.300, Contrast = 0.660, Connect. = 0.736 for dens.mod. cycle 7 = 0.300, Contrast = 0.665, Connect. = 0.738 for dens.mod. cycle 8 = 0.300, Contrast = 0.671, Connect. = 0.740 for dens.mod. cycle 9 = 0.300, Contrast = 0.675, Connect. = 0.741 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 672 peaks > 0.5 sigma used to seed fragment search Space for about 225 unique residues taking solvent into account 157 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 25 30.175 1.866 0.843 0.922 1.000 0.875 CB 1.260 B: 26 30.907 1.853 0.745 0.935 1.000 0.800 CB 1.332 25 residues pruned to eliminate duplicates C: 20 21.999 1.699 0.914 0.849 0.947 0.632 CB 1.214 D: 22 20.461 1.727 0.667 0.881 0.857 0.714 CB 1.311 21 residues pruned to eliminate duplicates E: 24 30.609 1.853 0.843 0.904 0.913 0.783 CB 1.459 20 residues pruned to eliminate duplicates F: 26 27.977 1.857 0.728 0.901 0.960 0.760 CB 1.297 26 residues pruned to eliminate duplicates G: 27 32.329 1.881 0.690 0.906 0.962 0.846 CB 1.476 25 residues pruned to eliminate duplicates H: 14 27.040 1.919 1.321 0.901 0.923 0.615 CB 1.302 14 residues pruned to eliminate duplicates I: 26 31.445 1.847 0.970 0.863 0.920 0.640 CB 1.378 26 residues pruned to eliminate duplicates J: 12 20.380 1.777 1.004 0.822 0.818 0.727 CB 1.595 12 residues pruned to eliminate duplicates K: 28 34.665 1.815 0.968 0.888 0.963 0.667 CB 1.397 28 residues pruned to eliminate duplicates L: 27 37.517 1.853 1.045 0.908 0.962 0.885 CB 1.435 27 residues pruned to eliminate duplicates M: 22 21.541 1.834 0.757 0.913 0.905 0.571 CB 1.142 22 residues pruned to eliminate duplicates N: 25 33.040 1.850 0.841 0.926 1.000 0.667 CB 1.389 25 residues pruned to eliminate duplicates O: 25 27.523 1.848 1.003 0.892 0.875 0.500 CB 1.247 25 residues pruned to eliminate duplicates P: 25 28.437 1.866 1.025 0.889 0.958 0.750 CB 1.154 25 residues pruned to eliminate duplicates Q: 26 36.887 1.888 1.152 0.918 1.000 0.480 CB 1.281 26 residues pruned to eliminate duplicates R: 19 27.496 1.897 1.002 0.843 0.889 0.778 CB 1.429 19 residues pruned to eliminate duplicates S: 22 29.512 1.879 0.681 0.914 1.000 0.905 CB 1.443 22 residues pruned to eliminate duplicates T: 22 28.626 1.886 0.641 0.911 0.952 0.952 CB 1.501 22 residues pruned to eliminate duplicates U: 15 20.666 1.782 0.997 0.872 0.857 0.643 CB 1.320 15 residues pruned to eliminate duplicates V: 13 20.828 1.755 0.784 0.893 1.000 0.833 CA 1.378 W: 13 14.791 1.727 0.790 0.900 1.000 0.667 CB 0.986 12 residues pruned to eliminate duplicates X: 23 24.334 1.862 0.694 0.859 0.955 0.864 CB 1.268 22 residues pruned to eliminate duplicates Y: 13 24.260 1.865 0.971 0.838 1.000 0.667 CB 1.423 14 residues pruned to eliminate duplicates Z: 25 34.243 1.862 1.023 0.892 0.958 0.458 CB 1.391 25 residues pruned to eliminate duplicates Z: 23 21.143 1.788 0.641 0.780 0.864 0.727 CB 1.389 23 residues pruned to eliminate duplicates Z: 8 6.761 1.485 0.486 0.713 0.857 0.286 N 1.113 Z: 22 30.082 1.860 0.919 0.894 0.952 0.714 CB 1.385 22 residues pruned to eliminate duplicates Z: 17 27.088 1.698 1.116 0.870 0.938 0.750 CB 1.467 17 residues pruned to eliminate duplicates Z: 22 15.974 1.698 0.844 0.881 0.905 0.762 CB 0.890 22 residues pruned to eliminate duplicates Z: 6 2.735 1.528 0.249 0.443 0.600 0.400 CB 1.133 Z: 12 11.591 1.568 0.778 0.811 0.909 0.545 CB 1.052 Z: 15 17.949 1.790 0.576 0.896 1.000 0.643 CB 1.218 13 residues pruned to eliminate duplicates Z: 22 15.382 1.601 0.630 0.849 0.905 0.762 CB 1.054 18 residues pruned to eliminate duplicates Z: 15 17.603 1.791 0.562 0.899 1.000 0.643 CB 1.202 15 residues pruned to eliminate duplicates Z: 9 12.534 1.652 0.565 0.871 1.000 0.875 CB 1.250 Z: 23 29.721 1.833 0.926 0.882 0.909 0.682 CB 1.428 23 residues pruned to eliminate duplicates Z: 20 15.320 1.637 0.876 0.854 0.842 0.421 CB 1.004 14 residues pruned to eliminate duplicates Z: 6 6.784 1.699 0.525 0.460 1.000 0.600 CA 1.220 6 residues pruned to eliminate duplicates Z: 6 4.685 1.232 1.114 0.809 0.600 0.600 N 1.024 Z: 16 12.532 1.540 0.825 0.854 0.867 0.267 CB 0.981 9 residues pruned to eliminate duplicates Z: 8 10.251 1.508 0.827 0.843 0.857 0.429 CB 1.221 8 residues pruned to eliminate duplicates Z: 6 5.849 1.768 0.058 0.475 1.000 0.600 N 1.435 Z: 9 3.059 1.504 0.152 0.498 0.625 0.500 CB 1.001 Z: 11 11.215 1.573 0.477 0.846 1.000 0.600 CB 1.134 11 residues pruned to eliminate duplicates Z: 10 16.951 1.605 0.806 0.858 1.000 0.778 CA 1.435 11 residues pruned to eliminate duplicates Z: 10 13.637 1.641 0.436 0.883 1.000 0.667 O 1.394 10 residues pruned to eliminate duplicates Z: 11 2.486 1.386 0.421 0.331 0.800 0.300 CB 0.600 6 1.999 1.594 0.991 0.813 0.800 0.600 CB 0.268 ? Z: 28 33.086 1.819 0.635 0.929 1.000 0.815 CB 1.498 28 residues pruned to eliminate duplicates Z: 8 8.999 1.622 0.570 0.887 1.000 0.714 CB 0.963 Z: 26 18.680 1.670 0.762 0.920 0.920 0.640 CB 0.972 24 residues pruned to eliminate duplicates Z: 19 17.529 1.596 0.814 0.891 1.000 0.833 CB 1.026 19 residues pruned to eliminate duplicates Z: 14 14.040 1.731 0.456 0.887 0.923 0.923 CB 1.207 14 residues pruned to eliminate duplicates Z: 7 6.598 1.671 0.452 0.388 1.000 0.833 CA 1.251 7 residues pruned to eliminate duplicates Z: 8 3.227 1.381 0.466 0.527 0.714 0.286 N 0.821 Z: 14 28.937 1.821 1.056 0.905 1.000 0.923 CB 1.526 14 residues pruned to eliminate duplicates Z: 12 14.368 1.630 0.476 0.848 1.000 0.636 CA 1.336 12 residues pruned to eliminate duplicates Z: 19 25.125 1.769 1.225 0.858 0.944 0.500 CB 1.173 19 residues pruned to eliminate duplicates Z: 16 14.983 1.571 0.561 0.888 0.933 0.667 CB 1.218 17 residues pruned to eliminate duplicates Z: 8 8.332 1.590 0.596 0.810 1.000 0.714 CB 0.947 8 residues pruned to eliminate duplicates Z: 16 11.719 1.658 0.658 0.893 1.000 0.800 CB 0.790 16 residues pruned to eliminate duplicates Z: 20 15.468 1.622 0.643 0.652 0.895 0.526 CB 1.292 20 residues pruned to eliminate duplicates Z: 15 13.188 1.495 0.579 0.885 1.000 0.643 CA 1.079 12 residues pruned to eliminate duplicates Z: 6 3.295 1.470 0.597 0.411 0.600 0.400 CB 1.149 Z: 19 24.717 1.821 0.770 0.791 1.000 0.611 CB 1.400 19 residues pruned to eliminate duplicates Z: 28 18.106 1.686 0.720 0.520 0.852 0.593 CB 1.384 24 residues pruned to eliminate duplicates Z: 7 4.139 1.402 0.760 0.370 0.833 0.667 CB 0.945 Z: 24 29.941 1.792 0.927 0.902 1.000 0.565 CB 1.290 24 residues pruned to eliminate duplicates Z: 15 3.128 1.346 0.331 0.204 0.714 0.429 CB 0.927 15 residues pruned to eliminate duplicates Z: 7 5.897 1.673 0.553 0.628 1.000 0.500 CB 0.822 Z: 6 4.476 1.518 0.522 0.487 0.800 0.400 N 1.097 Z: 21 16.634 1.676 0.780 0.797 1.000 0.600 CB 0.962 21 residues pruned to eliminate duplicates Z: 14 13.440 1.811 0.526 0.911 1.000 0.923 CB 0.956 14 residues pruned to eliminate duplicates Z: 11 12.096 1.579 0.840 0.801 0.900 0.500 CA 1.124 11 residues pruned to eliminate duplicates Z: 25 30.182 1.863 0.944 0.861 0.958 0.792 CB 1.305 25 residues pruned to eliminate duplicates Z: 6 5.030 1.822 0.600 0.804 0.600 0.400 CB 0.986 Z: 25 37.512 1.872 1.165 0.900 1.000 0.583 CB 1.350 31 residues pruned to eliminate duplicates Z: 6 2.195 1.336 0.297 0.313 0.800 0.600 CB 0.871 Z: 10 5.908 1.343 0.478 0.466 1.000 0.778 CB 1.028 Z: 10 3.696 1.569 0.304 0.373 0.667 0.333 CB 1.034 Z: 6 4.873 1.477 0.650 0.468 0.800 0.600 CB 1.155 Z: 7 3.619 1.696 1.176 0.629 1.000 0.667 CB 0.355 Z: 7 3.092 1.488 0.442 0.284 0.833 0.500 CB 0.901 7 residues pruned to eliminate duplicates Z: 11 5.812 1.404 0.280 0.517 0.900 0.500 N 1.118 Z: 15 14.621 1.723 0.545 0.818 0.857 0.571 CB 1.300 15 residues pruned to eliminate duplicates Z: 12 7.980 1.668 0.613 0.515 0.909 0.727 CB 0.970 12 residues pruned to eliminate duplicates Z: 6 3.613 1.612 0.644 0.623 0.800 0.600 CB 0.679 Z: 6 3.092 1.395 0.310 0.305 0.800 0.800 CB 1.174 121 residues left after pruning, divided into chains as follows: A: 26 B: 27 C: 29 D: 32 E: 7 CC for partial structure against native data = 34.43 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.454, Connect. = 0.671 for dens.mod. cycle 1 = 0.300, Contrast = 0.538, Connect. = 0.700 for dens.mod. cycle 2 = 0.300, Contrast = 0.649, Connect. = 0.737 for dens.mod. cycle 3 = 0.300, Contrast = 0.663, Connect. = 0.740 for dens.mod. cycle 4 = 0.300, Contrast = 0.677, Connect. = 0.741 for dens.mod. cycle 5 = 0.300, Contrast = 0.681, Connect. = 0.744 for dens.mod. cycle 6 = 0.300, Contrast = 0.687, Connect. = 0.745 for dens.mod. cycle 7 = 0.300, Contrast = 0.688, Connect. = 0.747 for dens.mod. cycle 8 = 0.300, Contrast = 0.690, Connect. = 0.748 for dens.mod. cycle 9 = 0.300, Contrast = 0.689, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 668 peaks > 0.5 sigma used to seed fragment search Space for about 225 unique residues taking solvent into account 163 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 26 40.262 1.965 1.076 0.933 0.920 0.600 CB 1.497 B: 27 48.446 2.070 1.161 0.911 1.000 0.577 CB 1.505 C: 25 41.841 2.115 0.954 0.902 1.000 0.500 CB 1.474 25 residues pruned to eliminate duplicates D: 26 43.064 2.063 0.845 0.940 1.000 0.720 CB 1.572 26 residues pruned to eliminate duplicates E: 25 43.909 2.122 0.893 0.954 0.958 0.833 CB 1.601 25 residues pruned to eliminate duplicates F: 25 45.175 2.120 0.967 0.943 1.000 0.625 CB 1.533 25 residues pruned to eliminate duplicates G: 17 25.406 1.859 0.832 0.834 0.938 0.688 CA 1.492 17 residues pruned to eliminate duplicates H: 27 25.049 1.895 0.501 0.914 0.962 0.808 CB 1.270 I: 26 44.214 2.091 0.884 0.920 1.000 0.760 CB 1.581 26 residues pruned to eliminate duplicates J: 28 43.048 1.979 0.992 0.914 1.000 0.704 CB 1.486 27 residues pruned to eliminate duplicates K: 27 33.117 2.057 0.647 0.873 0.923 0.846 CA 1.513 27 residues pruned to eliminate duplicates L: 28 34.558 1.939 0.620 0.897 0.963 0.852 CA 1.574 28 residues pruned to eliminate duplicates M: 29 38.271 1.917 0.953 0.924 0.964 0.714 CB 1.407 29 residues pruned to eliminate duplicates N: 26 45.184 2.054 0.946 0.922 1.000 0.640 CB 1.589 26 residues pruned to eliminate duplicates O: 28 35.862 1.925 0.869 0.904 0.963 0.778 CB 1.419 28 residues pruned to eliminate duplicates P: 22 38.160 2.065 0.787 0.918 1.000 0.857 CA 1.592 22 residues pruned to eliminate duplicates Q: 26 39.573 2.066 0.867 0.904 1.000 0.560 CB 1.461 26 residues pruned to eliminate duplicates R: 27 23.154 1.854 0.346 0.901 0.962 0.731 CB 1.351 27 residues pruned to eliminate duplicates S: 19 23.615 1.889 0.774 0.937 0.889 0.833 CB 1.301 18 residues pruned to eliminate duplicates T: 15 18.387 1.858 0.497 0.840 0.929 0.714 CB 1.420 15 residues pruned to eliminate duplicates U: 22 32.690 2.066 0.502 0.893 1.000 0.905 CB 1.651 22 residues pruned to eliminate duplicates V: 20 35.536 1.948 0.994 0.904 0.947 0.632 CB 1.578 20 residues pruned to eliminate duplicates W: 27 28.615 1.918 0.709 0.919 0.962 0.769 CB 1.256 27 residues pruned to eliminate duplicates X: 22 27.970 1.750 0.778 0.911 1.000 0.714 CB 1.390 22 residues pruned to eliminate duplicates Y: 26 23.538 1.885 0.638 0.908 0.960 0.880 CB 1.129 26 residues pruned to eliminate duplicates Z: 23 36.686 2.080 0.691 0.912 0.955 0.818 CA 1.650 23 residues pruned to eliminate duplicates Z: 27 41.423 2.005 0.888 0.914 0.962 0.769 CA 1.578 28 residues pruned to eliminate duplicates Z: 24 44.828 2.146 0.881 0.951 1.000 0.957 CB 1.596 24 residues pruned to eliminate duplicates Z: 14 19.206 1.865 0.590 0.902 0.923 0.923 CB 1.388 Z: 26 29.804 2.053 0.485 0.908 0.920 0.920 CA 1.509 26 residues pruned to eliminate duplicates Z: 28 36.571 2.002 0.675 0.924 0.926 0.852 CA 1.592 28 residues pruned to eliminate duplicates Z: 16 21.451 1.721 0.568 0.868 1.000 0.800 CA 1.501 14 residues pruned to eliminate duplicates Z: 26 34.413 1.976 0.847 0.931 0.920 0.640 CB 1.432 26 residues pruned to eliminate duplicates Z: 26 40.246 2.097 0.793 0.906 0.960 0.920 CA 1.586 26 residues pruned to eliminate duplicates Z: 19 18.845 1.715 0.605 0.887 1.000 0.778 CB 1.164 16 residues pruned to eliminate duplicates Z: 28 32.854 1.903 0.809 0.909 0.963 0.519 CB 1.353 28 residues pruned to eliminate duplicates Z: 21 19.339 1.694 0.710 0.817 0.900 0.700 CB 1.259 19 residues pruned to eliminate duplicates Z: 16 17.309 1.738 0.525 0.871 0.933 0.800 CB 1.317 15 residues pruned to eliminate duplicates Z: 26 43.703 2.087 0.869 0.935 1.000 0.920 CB 1.562 26 residues pruned to eliminate duplicates Z: 28 35.281 1.931 0.733 0.902 0.926 0.741 CB 1.564 27 residues pruned to eliminate duplicates Z: 8 8.640 1.557 0.602 0.654 0.857 0.571 N 1.324 8 residues pruned to eliminate duplicates Z: 18 16.997 1.739 0.720 0.838 0.882 0.706 CB 1.168 17 residues pruned to eliminate duplicates Z: 28 25.264 1.821 0.486 0.887 0.963 0.741 CB 1.345 28 residues pruned to eliminate duplicates Z: 28 25.225 1.888 0.303 0.941 1.000 0.815 CB 1.370 28 residues pruned to eliminate duplicates Z: 27 45.651 2.060 1.054 0.928 1.000 0.654 CB 1.482 27 residues pruned to eliminate duplicates Z: 28 29.604 1.892 0.742 0.926 0.926 0.741 CB 1.308 28 residues pruned to eliminate duplicates Z: 27 25.770 1.763 0.674 0.921 0.962 0.731 CB 1.254 21 residues pruned to eliminate duplicates Z: 27 24.992 1.851 0.714 0.889 0.923 0.654 CB 1.205 27 residues pruned to eliminate duplicates Z: 18 30.977 1.923 0.846 0.894 0.941 0.706 CA 1.612 18 residues pruned to eliminate duplicates Z: 29 30.999 1.841 0.542 0.925 1.000 0.821 CB 1.448 27 residues pruned to eliminate duplicates Z: 28 28.501 1.869 0.559 0.913 0.963 0.889 CB 1.383 28 residues pruned to eliminate duplicates Z: 16 20.951 1.751 0.716 0.853 0.933 0.733 CB 1.425 17 residues pruned to eliminate duplicates Z: 27 30.355 1.896 0.763 0.917 0.962 0.692 CB 1.307 29 residues pruned to eliminate duplicates Z: 26 36.382 2.033 0.636 0.937 1.000 0.840 CB 1.522 26 residues pruned to eliminate duplicates Z: 22 19.764 1.652 0.722 0.894 0.952 0.619 CB 1.142 22 residues pruned to eliminate duplicates Z: 22 20.397 1.793 0.793 0.924 0.857 0.524 CB 1.134 21 residues pruned to eliminate duplicates Z: 27 25.353 1.744 0.594 0.892 1.000 0.808 CA 1.284 27 residues pruned to eliminate duplicates Z: 19 19.477 1.713 0.797 0.906 1.000 0.778 CB 1.061 19 residues pruned to eliminate duplicates Z: 13 22.823 1.794 0.654 0.879 1.000 0.917 O 1.611 12 residues pruned to eliminate duplicates Z: 30 26.008 1.815 0.417 0.915 0.966 0.862 CB 1.374 30 residues pruned to eliminate duplicates Z: 22 17.233 1.839 0.571 0.619 0.857 0.714 CB 1.357 17 residues pruned to eliminate duplicates Z: 17 20.744 1.759 0.571 0.883 1.000 0.688 CB 1.358 17 residues pruned to eliminate duplicates Z: 7 4.125 1.547 0.576 0.700 0.667 0.667 CB 0.864 7 residues pruned to eliminate duplicates Z: 26 36.245 2.074 0.667 0.906 1.000 0.920 CB 1.491 26 residues pruned to eliminate duplicates Z: 18 21.917 1.903 0.399 0.925 0.941 0.882 CA 1.488 18 residues pruned to eliminate duplicates Z: 8 7.864 1.615 0.575 0.693 0.714 0.571 CB 1.371 8 residues pruned to eliminate duplicates Z: 26 32.564 2.006 0.580 0.905 0.960 0.880 CB 1.523 26 residues pruned to eliminate duplicates Z: 15 19.665 1.931 0.528 0.902 0.929 0.857 CA 1.368 15 residues pruned to eliminate duplicates Z: 18 16.637 1.892 0.383 0.920 1.000 0.824 CB 1.086 18 residues pruned to eliminate duplicates Z: 22 28.733 1.852 0.974 0.875 0.857 0.619 N 1.456 22 residues pruned to eliminate duplicates Z: 18 20.894 1.710 0.672 0.920 1.000 0.765 CB 1.248 18 residues pruned to eliminate duplicates Z: 28 23.348 1.711 0.687 0.900 0.926 0.667 CB 1.201 28 residues pruned to eliminate duplicates Z: 21 22.193 1.826 0.761 0.919 0.950 0.600 CB 1.145 21 residues pruned to eliminate duplicates Z: 15 20.974 1.937 0.653 0.890 1.000 0.929 CA 1.259 15 residues pruned to eliminate duplicates Z: 22 35.882 2.066 0.840 0.824 0.905 0.810 CA 1.719 22 residues pruned to eliminate duplicates Z: 26 37.789 1.893 1.176 0.900 0.960 0.680 CB 1.364 24 residues pruned to eliminate duplicates Z: 24 21.951 1.763 0.719 0.917 0.913 0.565 CB 1.167 24 residues pruned to eliminate duplicates Z: 26 35.341 2.032 0.545 0.954 1.000 0.920 CB 1.549 26 residues pruned to eliminate duplicates Z: 13 13.440 1.650 0.356 0.862 1.000 0.417 CB 1.273 13 residues pruned to eliminate duplicates Z: 8 3.168 1.271 1.056 0.236 0.714 0.571 O 0.871 Z: 22 36.998 2.085 0.908 0.903 0.905 0.714 CA 1.599 22 residues pruned to eliminate duplicates Z: 12 21.461 1.844 0.580 0.895 1.000 0.909 CA 1.592 12 residues pruned to eliminate duplicates Z: 21 35.644 2.034 0.779 0.912 0.950 0.850 CA 1.643 21 residues pruned to eliminate duplicates Z: 15 18.004 1.688 0.634 0.840 0.929 0.786 CB 1.403 15 residues pruned to eliminate duplicates Z: 6 3.638 1.849 -0.046 0.392 0.800 0.400 CB 1.294 Z: 6 2.963 1.235 0.668 0.295 0.800 0.400 N 1.012 Z: 17 21.819 1.811 0.614 0.918 1.000 0.750 CB 1.317 17 residues pruned to eliminate duplicates Z: 22 19.496 1.782 0.487 0.882 1.000 0.810 CB 1.162 22 residues pruned to eliminate duplicates Z: 26 37.841 2.042 0.757 0.916 1.000 0.920 CB 1.489 26 residues pruned to eliminate duplicates Z: 27 21.051 1.688 0.731 0.838 0.923 0.577 CB 1.144 27 residues pruned to eliminate duplicates Z: 23 39.681 2.051 0.899 0.911 1.000 0.591 CB 1.540 23 residues pruned to eliminate duplicates Z: 8 8.382 1.783 0.500 0.489 1.000 0.571 CB 1.198 6 residues pruned to eliminate duplicates Z: 26 36.420 1.938 0.751 0.939 1.000 0.760 CB 1.492 26 residues pruned to eliminate duplicates Z: 19 18.038 1.668 0.592 0.879 0.944 0.667 CB 1.230 19 residues pruned to eliminate duplicates Z: 8 4.905 1.624 0.766 0.759 0.857 0.571 CB 0.599 Z: 13 5.487 1.609 0.246 0.502 0.750 0.583 CB 1.051 8 residues pruned to eliminate duplicates Z: 9 6.792 1.369 0.775 0.634 0.750 0.750 CB 1.162 8 residues pruned to eliminate duplicates Z: 27 30.106 1.788 0.794 0.894 1.000 0.500 CB 1.321 27 residues pruned to eliminate duplicates Z: 14 7.070 1.534 0.361 0.511 0.923 0.538 CB 1.006 5 residues pruned to eliminate duplicates Z: 26 27.129 1.932 0.801 0.864 0.840 0.680 CB 1.361 26 residues pruned to eliminate duplicates Z: 28 25.731 1.798 0.424 0.924 1.000 0.852 CB 1.358 27 residues pruned to eliminate duplicates Z: 28 38.288 1.935 1.015 0.925 0.926 0.519 CB 1.432 28 residues pruned to eliminate duplicates Z: 13 9.590 1.523 0.547 0.744 0.917 0.583 CB 1.031 13 residues pruned to eliminate duplicates Z: 20 21.998 1.742 0.584 0.922 0.947 0.895 CA 1.357 20 residues pruned to eliminate duplicates Z: 29 23.789 1.784 0.281 0.933 1.000 0.893 CB 1.374 29 residues pruned to eliminate duplicates Z: 7 7.408 1.764 0.627 0.736 0.833 0.500 CB 1.023 7 residues pruned to eliminate duplicates Z: 8 2.064 1.437 1.042 0.887 1.000 0.857 CB 0.192 Z: 12 6.736 1.726 0.204 0.512 0.727 0.545 CB 1.327 12 residues pruned to eliminate duplicates Z: 25 39.564 1.992 1.146 0.940 0.917 0.500 CB 1.431 25 residues pruned to eliminate duplicates Z: 12 11.543 1.908 0.584 0.574 0.818 0.636 CA 1.310 12 residues pruned to eliminate duplicates Z: 8 3.307 1.685 -0.037 0.581 0.714 0.571 CB 0.997 Z: 18 32.331 1.987 0.837 0.892 0.941 0.941 CB 1.641 18 residues pruned to eliminate duplicates Z: 14 15.686 1.800 0.816 0.887 0.923 0.615 CB 1.039 14 residues pruned to eliminate duplicates Z: 8 3.650 1.273 0.467 0.487 0.857 0.429 CB 0.874 Z: 10 2.652 1.437 0.153 0.300 0.667 0.444 N 1.000 Z: 10 4.232 1.441 0.343 0.337 1.000 0.333 CB 0.870 Z: 6 3.672 1.350 0.502 0.363 1.000 0.400 N 0.939 Z: 8 9.680 1.451 0.988 0.660 0.857 0.429 CA 1.276 4 residues pruned to eliminate duplicates Z: 6 6.852 1.407 0.813 0.874 1.000 0.800 CA 0.874 6 residues pruned to eliminate duplicates Z: 16 12.169 1.715 0.393 0.892 1.000 0.733 CB 0.945 16 residues pruned to eliminate duplicates Z: 24 23.425 1.896 0.776 0.914 0.913 0.609 CB 1.124 24 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 36 27.483 1.852 0.513 0.705 0.943 0.686 CB 1.459 32 residues pruned to eliminate duplicates Z: 26 36.265 2.070 0.723 0.914 0.960 0.920 CA 1.498 26 residues pruned to eliminate duplicates Z: 34 31.317 1.881 0.718 0.699 0.970 0.636 CB 1.451 34 residues pruned to eliminate duplicates Z: 39 32.192 1.869 0.622 0.744 0.947 0.711 CB 1.462 39 residues pruned to eliminate duplicates Z: 56 28.317 1.851 0.486 0.607 0.873 0.636 CB 1.437 56 residues pruned to eliminate duplicates Z: 29 30.199 1.943 0.578 0.769 1.000 0.714 CB 1.466 29 residues pruned to eliminate duplicates Z: 61 33.005 1.858 0.535 0.655 0.900 0.667 CB 1.438 63 residues pruned to eliminate duplicates Z: 26 36.589 2.069 0.649 0.886 1.000 0.800 CB 1.547 26 residues pruned to eliminate duplicates Z: 23 43.755 2.104 0.971 0.870 0.955 0.545 CB 1.720 44 residues pruned to eliminate duplicates Z: 26 42.850 2.061 0.911 0.925 1.000 0.800 CB 1.527 26 residues pruned to eliminate duplicates Z: 32 29.583 1.885 0.774 0.684 1.000 0.387 CB 1.343 32 residues pruned to eliminate duplicates Z: 31 32.002 1.900 0.809 0.758 0.900 0.467 CB 1.500 31 residues pruned to eliminate duplicates Z: 26 45.759 2.028 1.026 0.887 0.960 0.640 CB 1.674 25 residues pruned to eliminate duplicates Z: 26 47.507 2.074 1.095 0.924 1.000 0.760 CB 1.535 27 residues pruned to eliminate duplicates Z: 27 47.691 2.068 1.039 0.919 1.000 0.654 CB 1.563 27 residues pruned to eliminate duplicates Z: 38 37.288 1.899 0.813 0.763 0.973 0.514 CB 1.449 38 residues pruned to eliminate duplicates Z: 49 39.558 1.936 0.810 0.787 0.917 0.583 CB 1.382 47 residues pruned to eliminate duplicates Z: 27 44.272 2.074 1.080 0.877 0.962 0.538 CB 1.520 27 residues pruned to eliminate duplicates Z: 14 30.827 2.143 1.270 0.895 0.923 0.462 CB 1.365 14 residues pruned to eliminate duplicates Z: 43 45.855 2.032 0.866 0.820 0.952 0.714 CB 1.485 43 residues pruned to eliminate duplicates Z: 26 43.261 2.107 1.029 0.922 0.960 0.480 CB 1.483 26 residues pruned to eliminate duplicates Z: 37 33.233 1.877 0.845 0.722 0.944 0.611 CB 1.386 37 residues pruned to eliminate duplicates Z: 39 42.580 1.960 0.857 0.808 0.947 0.553 CB 1.531 39 residues pruned to eliminate duplicates Z: 27 37.926 2.009 1.103 0.903 0.923 0.385 CB 1.359 27 residues pruned to eliminate duplicates Z: 28 35.355 2.012 0.658 0.897 0.926 0.926 CA 1.577 28 residues pruned to eliminate duplicates Z: 16 20.355 1.955 0.653 0.805 0.933 0.933 CA 1.335 16 residues pruned to eliminate duplicates Z: 24 33.887 2.030 0.567 0.846 1.000 0.870 CA 1.650 24 residues pruned to eliminate duplicates Z: 18 16.938 1.845 0.689 0.585 0.882 0.471 CB 1.376 18 residues pruned to eliminate duplicates Z: 16 28.945 2.019 0.855 0.852 0.933 0.667 CB 1.582 16 residues pruned to eliminate duplicates Z: 20 31.111 2.051 0.849 0.787 0.947 0.895 CB 1.543 20 residues pruned to eliminate duplicates Z: 19 32.244 2.120 0.875 0.793 0.944 0.611 CA 1.566 19 residues pruned to eliminate duplicates Z: 16 22.849 1.985 0.945 0.655 0.867 0.533 CA 1.527 16 residues pruned to eliminate duplicates Z: 29 22.014 1.836 0.793 0.588 0.857 0.571 CB 1.355 29 residues pruned to eliminate duplicates Z: 18 28.726 1.997 0.858 0.759 0.941 0.824 CA 1.584 18 residues pruned to eliminate duplicates Z: 15 31.369 2.090 0.975 0.803 1.000 0.571 CB 1.558 15 residues pruned to eliminate duplicates Z: 47 45.306 1.968 1.052 0.748 0.935 0.587 CB 1.418 47 residues pruned to eliminate duplicates Z: 23 44.245 2.068 0.971 0.889 1.000 0.864 CB 1.666 23 residues pruned to eliminate duplicates Z: 56 53.153 2.016 0.993 0.795 0.927 0.655 CB 1.486 56 residues pruned to eliminate duplicates Z: 26 47.674 2.022 1.104 0.897 1.000 0.760 CB 1.604 26 residues pruned to eliminate duplicates Z: 25 38.674 1.987 1.060 0.806 1.000 0.625 CB 1.476 25 residues pruned to eliminate duplicates Z: 18 22.589 1.948 0.636 0.742 0.941 0.588 CB 1.471 18 residues pruned to eliminate duplicates Z: 25 43.090 2.063 0.961 0.915 1.000 0.542 CB 1.536 25 residues pruned to eliminate duplicates Z: 19 26.803 1.976 0.814 0.864 0.889 0.722 CB 1.453 19 residues pruned to eliminate duplicates Z: 17 22.855 1.955 0.629 0.820 0.938 0.812 CB 1.451 17 residues pruned to eliminate duplicates Z: 17 29.130 1.937 0.732 0.918 1.000 0.812 CB 1.531 17 residues pruned to eliminate duplicates Z: 6 11.063 1.819 0.583 0.806 0.800 0.800 CA 1.645 6 residues pruned to eliminate duplicates Z: 16 17.625 1.823 0.805 0.770 0.933 0.667 CB 1.167 16 residues pruned to eliminate duplicates Z: 23 18.013 1.767 0.850 0.566 0.818 0.591 CB 1.347 23 residues pruned to eliminate duplicates Z: 7 5.219 1.479 0.880 0.557 0.667 0.500 CB 1.088 7 residues pruned to eliminate duplicates Z: 18 16.031 1.675 0.521 0.639 0.882 0.588 CB 1.518 18 residues pruned to eliminate duplicates Z: 48 31.644 1.878 0.558 0.757 0.936 0.723 CB 1.341 48 residues pruned to eliminate duplicates Z: 14 21.521 1.810 0.628 0.834 1.000 0.538 CB 1.517 14 residues pruned to eliminate duplicates Z: 14 21.515 1.781 0.779 0.829 0.923 0.462 CB 1.536 14 residues pruned to eliminate duplicates Z: 25 17.788 1.702 0.822 0.617 0.875 0.375 CB 1.198 25 residues pruned to eliminate duplicates Z: 18 14.009 1.718 0.607 0.686 0.824 0.353 CB 1.261 18 residues pruned to eliminate duplicates Z: 17 17.100 1.767 0.667 0.764 0.938 0.688 CB 1.224 17 residues pruned to eliminate duplicates Z: 17 13.390 1.650 0.681 0.543 0.875 0.438 CB 1.323 17 residues pruned to eliminate duplicates Z: 42 28.192 1.803 0.880 0.793 0.878 0.634 CB 1.144 42 residues pruned to eliminate duplicates Z: 13 13.178 1.733 0.710 0.726 0.833 0.500 N 1.256 13 residues pruned to eliminate duplicates Z: 13 14.567 1.741 0.818 0.704 0.750 0.417 CB 1.471 13 residues pruned to eliminate duplicates Z: 15 17.811 1.810 0.521 0.782 0.929 0.786 N 1.453 15 residues pruned to eliminate duplicates Z: 13 15.776 1.726 0.874 0.826 0.750 0.167 CB 1.416 13 residues pruned to eliminate duplicates Z: 26 20.351 1.745 0.562 0.777 0.880 0.480 CB 1.329 26 residues pruned to eliminate duplicates Z: 18 10.915 1.657 0.752 0.611 0.647 0.412 N 1.268 18 residues pruned to eliminate duplicates Z: 19 11.468 1.627 0.441 0.554 0.833 0.556 CB 1.312 19 residues pruned to eliminate duplicates Z: 9 11.308 1.650 0.544 0.851 0.875 0.750 CA 1.327 9 residues pruned to eliminate duplicates Z: 20 24.999 1.748 0.851 0.839 0.947 0.526 CB 1.398 20 residues pruned to eliminate duplicates Z: 25 21.034 1.741 0.701 0.770 0.792 0.292 CB 1.442 25 residues pruned to eliminate duplicates Z: 25 20.156 1.778 0.703 0.731 0.917 0.625 CB 1.204 25 residues pruned to eliminate duplicates Z: 31 21.609 1.710 0.651 0.778 0.933 0.567 CB 1.172 31 residues pruned to eliminate duplicates Z: 15 14.728 1.713 0.737 0.731 0.857 0.571 CB 1.253 15 residues pruned to eliminate duplicates Z: 11 7.947 1.615 0.552 0.637 0.900 0.400 CB 0.981 11 residues pruned to eliminate duplicates Z: 8 3.753 1.458 0.296 0.488 0.857 0.429 CB 0.886 8 residues pruned to eliminate duplicates Z: 9 5.323 1.537 0.324 0.521 0.875 0.375 CA 1.035 9 residues pruned to eliminate duplicates Z: 7 3.867 1.654 0.249 0.472 0.833 0.167 CA 0.943 7 residues pruned to eliminate duplicates 9 1.749 1.459 0.093 0.336 0.750 0.500 CB 0.619 ? Z: 20 21.032 1.882 0.482 0.689 0.947 0.737 CB 1.536 20 residues pruned to eliminate duplicates Z: 22 14.329 1.817 0.356 0.521 0.952 0.619 CB 1.305 24 residues pruned to eliminate duplicates Z: 28 26.963 1.887 0.441 0.855 1.000 0.852 CB 1.408 28 residues pruned to eliminate duplicates Z: 17 21.239 2.009 0.529 0.697 0.938 0.812 CA 1.541 17 residues pruned to eliminate duplicates Z: 18 15.382 1.908 0.282 0.613 0.941 0.765 CA 1.456 18 residues pruned to eliminate duplicates Z: 18 11.670 1.731 0.525 0.492 0.824 0.588 CA 1.312 18 residues pruned to eliminate duplicates Z: 19 12.433 1.833 0.517 0.481 0.833 0.667 CB 1.289 19 residues pruned to eliminate duplicates Z: 17 16.936 1.867 0.524 0.672 0.875 0.812 CA 1.451 17 residues pruned to eliminate duplicates Z: 27 17.464 1.841 0.225 0.755 0.923 0.731 CB 1.310 27 residues pruned to eliminate duplicates Z: 32 16.949 1.788 0.349 0.739 0.903 0.677 CB 1.128 32 residues pruned to eliminate duplicates Z: 34 26.424 1.916 0.471 0.777 0.939 0.788 CB 1.361 34 residues pruned to eliminate duplicates Z: 22 26.993 1.959 0.953 0.751 0.952 0.571 CB 1.292 22 residues pruned to eliminate duplicates Z: 37 25.937 1.807 0.650 0.736 0.917 0.778 CB 1.280 37 residues pruned to eliminate duplicates Z: 38 23.448 1.825 0.527 0.731 0.919 0.676 CB 1.223 38 residues pruned to eliminate duplicates Z: 34 27.285 1.865 0.698 0.769 0.939 0.667 CB 1.257 34 residues pruned to eliminate duplicates Z: 21 23.978 1.950 0.899 0.750 1.000 0.550 CB 1.158 21 residues pruned to eliminate duplicates Z: 7 16.439 1.996 1.200 0.876 1.000 0.667 CB 1.111 7 residues pruned to eliminate duplicates Z: 34 26.777 1.857 0.710 0.811 0.970 0.667 CB 1.155 34 residues pruned to eliminate duplicates 9 1.553 1.582 0.586 0.762 0.750 0.375 CB 0.231 ? Z: 44 24.650 1.809 0.805 0.704 0.837 0.442 CB 1.143 44 residues pruned to eliminate duplicates Z: 34 32.544 1.909 0.805 0.762 1.000 0.697 CB 1.303 33 residues pruned to eliminate duplicates Z: 22 25.604 1.876 0.753 0.903 1.000 0.667 CB 1.211 22 residues pruned to eliminate duplicates Z: 29 21.047 1.808 0.587 0.777 0.929 0.679 CB 1.169 29 residues pruned to eliminate duplicates Z: 36 29.370 1.895 0.750 0.751 0.914 0.686 CB 1.308 36 residues pruned to eliminate duplicates Z: 37 27.973 1.897 0.684 0.735 0.944 0.667 CB 1.251 37 residues pruned to eliminate duplicates Z: 44 26.970 1.845 0.726 0.676 0.860 0.674 CB 1.277 44 residues pruned to eliminate duplicates Z: 28 25.065 1.841 0.823 0.788 0.889 0.630 CB 1.256 28 residues pruned to eliminate duplicates Z: 36 24.711 1.809 0.650 0.736 0.943 0.600 CB 1.201 36 residues pruned to eliminate duplicates Z: 30 24.980 1.861 0.763 0.850 0.897 0.655 CB 1.168 30 residues pruned to eliminate duplicates Z: 11 8.680 1.787 0.419 0.465 0.800 0.400 CB 1.402 141 residues left after pruning, divided into chains as follows: A: 58 B: 70 C: 7 D: 6 CC for partial structure against native data = 39.31 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.455, Connect. = 0.680 for dens.mod. cycle 1 = 0.300, Contrast = 0.532, Connect. = 0.709 for dens.mod. cycle 2 = 0.300, Contrast = 0.645, Connect. = 0.741 for dens.mod. cycle 3 = 0.300, Contrast = 0.659, Connect. = 0.743 for dens.mod. cycle 4 = 0.300, Contrast = 0.673, Connect. = 0.744 for dens.mod. cycle 5 = 0.300, Contrast = 0.677, Connect. = 0.746 for dens.mod. cycle 6 = 0.300, Contrast = 0.683, Connect. = 0.746 for dens.mod. cycle 7 = 0.300, Contrast = 0.685, Connect. = 0.748 for dens.mod. cycle 8 = 0.300, Contrast = 0.687, Connect. = 0.749 for dens.mod. cycle 9 = 0.300, Contrast = 0.689, Connect. = 0.750 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 657 peaks > 0.5 sigma used to seed fragment search Space for about 225 unique residues taking solvent into account 170 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 27 42.147 2.080 0.912 0.912 1.000 0.500 CB 1.471 B: 21 30.939 1.897 0.943 0.924 0.900 0.550 CB 1.464 C: 26 40.355 2.067 0.770 0.946 1.000 0.600 CB 1.525 26 residues pruned to eliminate duplicates D: 25 44.131 2.123 0.916 0.938 1.000 0.750 CB 1.540 25 residues pruned to eliminate duplicates E: 26 44.460 2.015 1.036 0.934 1.000 0.480 CB 1.511 27 residues pruned to eliminate duplicates F: 29 43.039 1.974 1.046 0.918 0.964 0.750 CB 1.472 21 residues pruned to eliminate duplicates G: 29 31.276 1.914 0.893 0.907 0.929 0.643 CB 1.249 29 residues pruned to eliminate duplicates H: 27 39.268 2.072 0.956 0.916 0.923 0.577 CB 1.454 26 residues pruned to eliminate duplicates I: 26 43.764 2.090 0.932 0.928 1.000 0.480 CB 1.518 27 residues pruned to eliminate duplicates J: 26 36.780 2.074 0.630 0.929 0.960 0.680 CB 1.586 26 residues pruned to eliminate duplicates K: 26 37.925 2.064 1.225 0.924 0.920 0.320 CB 1.261 26 residues pruned to eliminate duplicates L: 8 15.197 2.060 0.642 0.865 0.857 0.857 CB 1.452 M: 25 34.574 2.097 0.620 0.917 0.958 0.708 CA 1.530 25 residues pruned to eliminate duplicates N: 28 28.636 1.897 0.443 0.930 0.963 0.815 CA 1.461 8 residues pruned to eliminate duplicates O: 26 26.873 1.927 0.367 0.927 1.000 0.760 CB 1.429 26 residues pruned to eliminate duplicates P: 24 44.758 2.093 0.830 0.931 1.000 0.478 CA 1.703 24 residues pruned to eliminate duplicates Q: 26 42.559 2.118 0.726 0.928 1.000 0.800 CB 1.631 26 residues pruned to eliminate duplicates R: 22 29.746 1.968 0.707 0.913 1.000 0.905 CA 1.367 22 residues pruned to eliminate duplicates S: 21 31.592 2.045 0.532 0.931 1.000 0.850 CA 1.576 21 residues pruned to eliminate duplicates T: 16 20.611 1.920 0.413 0.872 0.933 0.800 CA 1.532 16 residues pruned to eliminate duplicates U: 26 28.244 1.926 0.532 0.933 0.960 0.840 CB 1.391 26 residues pruned to eliminate duplicates V: 29 28.817 1.843 0.601 0.896 0.929 0.750 CB 1.424 29 residues pruned to eliminate duplicates W: 25 36.576 2.101 0.653 0.928 1.000 1.000 CB 1.506 25 residues pruned to eliminate duplicates X: 29 26.648 1.777 0.525 0.880 0.964 0.821 CB 1.396 Y: 30 34.294 1.862 0.691 0.925 1.000 0.862 CA 1.419 29 residues pruned to eliminate duplicates Z: 29 25.532 1.869 0.268 0.921 1.000 0.857 CA 1.433 29 residues pruned to eliminate duplicates Z: 29 29.982 1.849 0.539 0.923 1.000 0.857 CB 1.399 28 residues pruned to eliminate duplicates Z: 25 35.539 2.053 0.590 0.945 1.000 0.875 CA 1.538 25 residues pruned to eliminate duplicates Z: 19 20.483 1.766 0.673 0.867 0.944 0.722 CB 1.266 19 residues pruned to eliminate duplicates Z: 25 24.358 1.740 0.645 0.907 1.000 0.667 CB 1.234 25 residues pruned to eliminate duplicates Z: 30 34.189 1.889 0.660 0.926 1.000 0.897 CA 1.420 30 residues pruned to eliminate duplicates Z: 27 34.264 2.062 0.607 0.903 1.000 0.885 CA 1.446 27 residues pruned to eliminate duplicates Z: 15 27.335 1.902 1.035 0.911 1.000 0.714 CB 1.337 15 residues pruned to eliminate duplicates Z: 13 20.269 1.784 0.595 0.825 1.000 0.667 CB 1.552 14 residues pruned to eliminate duplicates Z: 26 33.539 2.033 0.549 0.934 1.000 0.680 CB 1.486 26 residues pruned to eliminate duplicates Z: 29 27.158 1.781 0.520 0.863 0.964 0.786 CA 1.443 29 residues pruned to eliminate duplicates Z: 27 29.818 1.838 0.556 0.912 1.000 0.654 CA 1.449 27 residues pruned to eliminate duplicates Z: 21 31.792 1.962 0.588 0.934 1.000 0.800 CA 1.592 21 residues pruned to eliminate duplicates Z: 28 43.629 1.983 1.014 0.935 1.000 0.815 CB 1.465 28 residues pruned to eliminate duplicates Z: 19 15.643 1.751 0.905 0.829 0.722 0.333 CB 1.151 19 residues pruned to eliminate duplicates Z: 26 34.839 2.073 0.538 0.898 1.000 0.840 CA 1.563 26 residues pruned to eliminate duplicates Z: 28 36.674 1.923 1.016 0.919 0.926 0.667 CB 1.385 28 residues pruned to eliminate duplicates Z: 17 22.434 1.798 0.695 0.842 0.938 0.812 CB 1.462 17 residues pruned to eliminate duplicates Z: 28 28.548 1.855 0.565 0.921 1.000 0.741 CB 1.331 30 residues pruned to eliminate duplicates Z: 28 32.108 1.818 0.815 0.892 0.963 0.593 CB 1.397 28 residues pruned to eliminate duplicates Z: 27 42.873 2.080 0.984 0.932 0.962 0.538 CB 1.480 26 residues pruned to eliminate duplicates Z: 30 32.609 1.889 0.623 0.911 0.966 0.828 CB 1.449 30 residues pruned to eliminate duplicates Z: 28 28.721 1.878 0.681 0.903 0.963 0.815 CB 1.296 28 residues pruned to eliminate duplicates Z: 21 22.812 1.803 0.668 0.928 0.950 0.750 CB 1.250 22 residues pruned to eliminate duplicates Z: 25 30.431 1.932 0.769 0.917 0.958 0.667 CB 1.338 25 residues pruned to eliminate duplicates Z: 25 31.222 1.921 0.801 0.910 0.958 0.750 CB 1.363 25 residues pruned to eliminate duplicates Z: 30 28.906 1.831 0.981 0.894 0.897 0.483 CB 1.184 30 residues pruned to eliminate duplicates Z: 28 42.738 1.950 1.067 0.940 1.000 0.741 CB 1.417 28 residues pruned to eliminate duplicates Z: 23 24.687 1.768 0.771 0.881 0.955 0.636 CB 1.275 23 residues pruned to eliminate duplicates Z: 26 36.525 2.050 0.625 0.933 1.000 0.920 CB 1.530 26 residues pruned to eliminate duplicates Z: 27 30.088 1.839 0.667 0.921 0.962 0.654 CB 1.409 26 residues pruned to eliminate duplicates Z: 26 35.350 2.078 0.573 0.937 1.000 0.880 CA 1.506 26 residues pruned to eliminate duplicates Z: 30 34.326 1.896 0.830 0.918 0.931 0.793 CB 1.391 30 residues pruned to eliminate duplicates Z: 21 29.389 1.817 0.861 0.867 0.950 0.650 CB 1.497 21 residues pruned to eliminate duplicates Z: 27 38.501 2.076 0.642 0.937 1.000 0.962 CB 1.542 27 residues pruned to eliminate duplicates Z: 27 27.446 1.807 0.727 0.917 1.000 0.692 CB 1.217 28 residues pruned to eliminate duplicates Z: 15 16.144 1.986 0.392 0.578 0.929 0.786 CB 1.559 10 residues pruned to eliminate duplicates Z: 28 41.841 1.995 0.849 0.930 1.000 0.926 CA 1.527 28 residues pruned to eliminate duplicates Z: 28 27.970 1.881 0.651 0.888 0.926 0.815 CB 1.348 28 residues pruned to eliminate duplicates Z: 18 14.819 1.685 0.510 0.869 0.941 0.765 CB 1.096 18 residues pruned to eliminate duplicates Z: 26 25.676 1.765 0.660 0.884 0.920 0.880 CA 1.376 26 residues pruned to eliminate duplicates Z: 27 27.222 1.886 0.631 0.873 1.000 0.654 CB 1.264 27 residues pruned to eliminate duplicates Z: 25 33.353 2.070 0.580 0.927 0.958 0.833 CA 1.522 25 residues pruned to eliminate duplicates Z: 17 21.558 1.804 0.652 0.869 0.938 0.875 CB 1.409 17 residues pruned to eliminate duplicates Z: 28 23.864 1.849 0.648 0.884 0.926 0.333 CB 1.176 28 residues pruned to eliminate duplicates Z: 17 22.978 1.790 0.677 0.891 1.000 0.750 CB 1.376 17 residues pruned to eliminate duplicates Z: 17 20.657 1.859 0.486 0.861 1.000 0.812 CA 1.373 17 residues pruned to eliminate duplicates Z: 7 5.629 1.761 0.346 0.551 0.833 0.667 CB 1.107 Z: 25 29.073 1.752 0.822 0.927 0.958 0.583 CB 1.360 25 residues pruned to eliminate duplicates Z: 14 14.303 1.664 0.579 0.865 0.923 0.846 CB 1.199 14 residues pruned to eliminate duplicates Z: 30 25.251 1.821 0.484 0.856 0.966 0.759 CB 1.325 30 residues pruned to eliminate duplicates Z: 12 12.179 1.807 0.695 0.844 0.909 0.455 CB 0.981 12 residues pruned to eliminate duplicates Z: 29 24.374 1.793 0.343 0.883 0.964 0.750 CB 1.435 29 residues pruned to eliminate duplicates Z: 25 22.919 1.735 0.807 0.890 0.875 0.333 CB 1.227 25 residues pruned to eliminate duplicates Z: 29 29.662 1.866 0.606 0.870 0.964 0.821 CB 1.416 29 residues pruned to eliminate duplicates Z: 29 39.274 1.925 0.803 0.925 1.000 0.821 CB 1.500 29 residues pruned to eliminate duplicates Z: 21 24.808 1.825 0.855 0.911 0.850 0.650 CB 1.366 21 residues pruned to eliminate duplicates Z: 29 27.620 1.856 0.529 0.879 0.964 0.679 CB 1.383 29 residues pruned to eliminate duplicates Z: 25 34.542 2.084 0.564 0.947 1.000 0.917 CA 1.494 25 residues pruned to eliminate duplicates Z: 26 31.022 1.759 0.960 0.886 1.000 0.640 CB 1.298 26 residues pruned to eliminate duplicates Z: 10 12.531 1.792 0.624 0.821 1.000 0.667 CB 1.087 10 residues pruned to eliminate duplicates Z: 30 18.986 1.706 0.300 0.834 0.931 0.828 CA 1.280 30 residues pruned to eliminate duplicates Z: 28 21.373 1.759 0.627 0.914 0.889 0.593 CB 1.144 28 residues pruned to eliminate duplicates Z: 25 25.205 1.785 0.786 0.839 0.917 0.375 CB 1.315 25 residues pruned to eliminate duplicates Z: 9 2.582 1.318 1.221 0.287 0.750 0.250 CB 0.528 Z: 63 31.590 1.746 0.597 0.678 0.935 0.597 CB 1.305 64 residues pruned to eliminate duplicates Z: 27 31.014 2.009 0.536 0.894 0.962 0.808 CA 1.470 27 residues pruned to eliminate duplicates Z: 29 29.779 1.867 0.576 0.928 0.964 0.821 CB 1.389 29 residues pruned to eliminate duplicates Z: 7 6.088 1.405 0.412 0.870 1.000 0.833 CA 0.914 Z: 29 26.773 1.889 0.316 0.941 0.964 0.893 CB 1.465 29 residues pruned to eliminate duplicates Z: 18 22.231 1.888 1.053 0.894 0.824 0.529 CB 1.212 18 residues pruned to eliminate duplicates 6 1.666 1.438 0.420 0.584 1.000 0.600 CB 0.336 ? Z: 47 41.024 1.940 0.659 0.783 0.978 0.761 CB 1.498 47 residues pruned to eliminate duplicates Z: 14 14.033 1.687 0.658 0.885 0.923 0.615 CB 1.088 14 residues pruned to eliminate duplicates Z: 12 6.221 1.788 0.252 0.441 0.636 0.455 CB 1.399 6 residues pruned to eliminate duplicates Z: 27 26.921 1.940 0.418 0.929 1.000 0.923 CA 1.343 27 residues pruned to eliminate duplicates Z: 22 37.234 2.051 0.746 0.910 1.000 0.905 CA 1.609 22 residues pruned to eliminate duplicates Z: 10 6.813 1.681 -0.045 0.586 1.000 0.667 CB 1.303 Z: 12 3.284 1.438 0.768 0.134 0.727 0.364 CB 0.844 Z: 20 32.102 1.926 1.096 0.899 0.895 0.526 CB 1.457 20 residues pruned to eliminate duplicates Z: 30 30.395 1.910 0.584 0.910 0.931 0.931 CA 1.422 30 residues pruned to eliminate duplicates Z: 7 3.122 1.627 0.224 0.567 0.833 0.500 CB 0.719 Z: 15 7.525 1.649 0.474 0.402 0.786 0.500 CA 1.167 13 residues pruned to eliminate duplicates Z: 29 35.594 1.865 0.814 0.921 0.964 0.750 CB 1.451 29 residues pruned to eliminate duplicates Z: 29 35.919 1.949 0.733 0.909 0.964 0.821 CA 1.480 29 residues pruned to eliminate duplicates Z: 11 9.108 1.855 0.501 0.509 0.900 0.400 CB 1.139 11 residues pruned to eliminate duplicates Z: 10 8.392 1.716 0.401 0.584 1.000 0.556 CB 1.073 10 residues pruned to eliminate duplicates Z: 18 27.329 1.839 1.119 0.914 0.941 0.588 CB 1.278 18 residues pruned to eliminate duplicates Z: 9 3.686 1.515 0.723 0.733 1.000 0.625 CB 0.405 5 residues pruned to eliminate duplicates 7 1.842 1.319 0.014 0.376 0.667 0.500 CB 0.962 ? Z: 6 9.295 1.827 0.769 0.637 1.000 0.400 CB 1.132 Z: 28 29.142 1.840 0.795 0.894 0.889 0.741 CB 1.370 28 residues pruned to eliminate duplicates Z: 27 26.854 1.850 0.726 0.678 0.962 0.692 CB 1.456 22 residues pruned to eliminate duplicates Z: 20 34.736 1.890 1.049 0.934 0.947 0.632 CB 1.515 20 residues pruned to eliminate duplicates Z: 10 7.424 1.833 0.446 0.525 0.667 0.667 CB 1.366 10 residues pruned to eliminate duplicates Z: 6 5.703 1.460 0.604 0.675 1.000 0.800 CB 0.928 7 1.034 1.398 0.439 0.238 0.500 0.333 CB 0.569 ? Z: 10 2.565 1.544 0.353 0.211 0.667 0.444 CB 0.864 Z: 16 4.587 1.657 0.140 0.305 0.933 0.400 CB 0.835 14 residues pruned to eliminate duplicates Z: 9 6.668 1.792 0.549 0.503 0.750 0.500 CB 1.129 6 residues pruned to eliminate duplicates Z: 28 31.494 1.925 0.563 0.923 1.000 0.926 CA 1.415 28 residues pruned to eliminate duplicates Z: 13 7.600 1.729 0.542 0.566 0.833 0.500 CB 0.926 13 residues pruned to eliminate duplicates Z: 7 11.334 1.536 0.838 0.768 1.000 0.500 CB 1.292 6 residues pruned to eliminate duplicates Z: 30 36.430 1.906 0.866 0.916 0.931 0.759 CA 1.443 30 residues pruned to eliminate duplicates Z: 28 43.410 1.896 1.287 0.943 1.000 0.741 CB 1.336 28 residues pruned to eliminate duplicates Z: 16 12.564 1.788 0.397 0.582 0.933 0.667 CB 1.286 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 27 38.648 2.044 0.665 0.929 1.000 0.731 CB 1.559 27 residues pruned to eliminate duplicates Z: 33 27.519 1.980 0.495 0.737 0.906 0.625 CB 1.466 34 residues pruned to eliminate duplicates Z: 28 33.725 1.999 0.714 0.880 0.926 0.556 CB 1.482 28 residues pruned to eliminate duplicates Z: 30 31.411 2.024 0.651 0.777 0.897 0.586 CB 1.525 30 residues pruned to eliminate duplicates Z: 47 28.718 1.935 0.495 0.698 0.848 0.609 CB 1.441 47 residues pruned to eliminate duplicates Z: 24 35.600 2.068 0.772 0.876 0.957 0.609 CB 1.539 24 residues pruned to eliminate duplicates Z: 51 36.829 1.931 0.574 0.768 0.920 0.720 CA 1.468 51 residues pruned to eliminate duplicates Z: 26 34.503 1.993 0.738 0.881 0.920 0.640 CA 1.568 26 residues pruned to eliminate duplicates Z: 24 41.826 2.108 0.804 0.935 0.957 0.652 CB 1.671 24 residues pruned to eliminate duplicates Z: 31 29.170 1.968 0.695 0.759 0.867 0.633 CB 1.463 31 residues pruned to eliminate duplicates Z: 31 33.738 2.038 0.536 0.782 0.967 0.733 CB 1.588 31 residues pruned to eliminate duplicates Z: 38 30.742 1.960 0.645 0.694 0.919 0.541 CB 1.429 38 residues pruned to eliminate duplicates Z: 37 29.736 1.955 0.703 0.661 0.889 0.472 CB 1.443 37 residues pruned to eliminate duplicates Z: 33 31.202 1.968 0.761 0.713 0.906 0.406 CB 1.447 33 residues pruned to eliminate duplicates Z: 61 43.336 1.981 0.590 0.768 0.967 0.633 CB 1.449 61 residues pruned to eliminate duplicates Z: 25 40.991 2.109 0.940 0.898 0.958 0.458 CB 1.526 25 residues pruned to eliminate duplicates Z: 24 35.704 2.032 0.893 0.870 0.870 0.522 CB 1.625 24 residues pruned to eliminate duplicates Z: 44 33.146 1.935 0.773 0.705 0.907 0.465 CB 1.348 44 residues pruned to eliminate duplicates Z: 25 44.068 2.133 1.079 0.930 0.917 0.500 CB 1.548 25 residues pruned to eliminate duplicates Z: 43 37.021 1.966 0.738 0.715 0.929 0.500 CB 1.482 43 residues pruned to eliminate duplicates Z: 33 33.770 1.998 0.765 0.785 0.938 0.625 CB 1.406 33 residues pruned to eliminate duplicates Z: 54 34.427 1.909 0.722 0.726 0.868 0.509 CB 1.352 54 residues pruned to eliminate duplicates Z: 36 35.222 1.987 0.784 0.747 0.914 0.600 CB 1.473 36 residues pruned to eliminate duplicates Z: 30 38.007 2.062 0.871 0.794 0.931 0.448 CB 1.519 30 residues pruned to eliminate duplicates Z: 55 40.869 1.948 0.644 0.737 0.963 0.722 CB 1.459 55 residues pruned to eliminate duplicates Z: 46 42.055 2.053 0.689 0.803 0.933 0.756 CB 1.487 46 residues pruned to eliminate duplicates Z: 68 35.381 1.886 0.649 0.631 0.896 0.597 CB 1.373 68 residues pruned to eliminate duplicates Z: 51 37.613 1.957 0.717 0.688 0.900 0.600 CB 1.481 51 residues pruned to eliminate duplicates Z: 44 41.791 2.057 0.699 0.810 0.907 0.674 CB 1.535 44 residues pruned to eliminate duplicates Z: 57 51.227 2.019 0.747 0.818 0.929 0.607 CA 1.587 57 residues pruned to eliminate duplicates Z: 40 36.013 1.988 0.790 0.746 0.949 0.487 CB 1.372 40 residues pruned to eliminate duplicates Z: 48 41.054 2.010 0.656 0.785 0.936 0.681 CA 1.496 48 residues pruned to eliminate duplicates Z: 20 19.628 1.910 0.561 0.649 0.947 0.737 CA 1.387 20 residues pruned to eliminate duplicates Z: 57 35.284 1.918 0.705 0.693 0.911 0.571 CB 1.327 57 residues pruned to eliminate duplicates Z: 24 19.314 1.945 0.500 0.588 0.913 0.696 CB 1.389 24 residues pruned to eliminate duplicates Z: 18 17.118 1.788 0.510 0.617 1.000 0.706 CB 1.377 18 residues pruned to eliminate duplicates Z: 44 36.821 2.025 0.750 0.733 0.907 0.535 CB 1.417 44 residues pruned to eliminate duplicates Z: 57 46.404 2.004 0.856 0.736 0.911 0.625 CB 1.481 57 residues pruned to eliminate duplicates Z: 56 33.826 1.907 0.850 0.658 0.891 0.418 CB 1.253 56 residues pruned to eliminate duplicates Z: 61 54.215 1.991 0.903 0.771 0.983 0.583 CB 1.479 75 residues pruned to eliminate duplicates Z: 30 42.122 1.897 0.932 0.927 1.000 0.586 CB 1.496 28 residues pruned to eliminate duplicates Z: 26 42.828 1.962 1.085 0.938 1.000 0.640 CB 1.456 27 residues pruned to eliminate duplicates Z: 30 35.807 1.917 0.988 0.884 0.897 0.621 CB 1.406 30 residues pruned to eliminate duplicates Z: 64 50.002 1.920 0.989 0.751 0.968 0.476 CB 1.363 64 residues pruned to eliminate duplicates Z: 65 51.954 1.960 0.955 0.777 0.953 0.562 CB 1.392 64 residues pruned to eliminate duplicates Z: 28 46.004 1.960 1.257 0.932 1.000 0.667 CB 1.398 29 residues pruned to eliminate duplicates Z: 28 38.166 1.927 1.149 0.906 0.926 0.444 CB 1.362 28 residues pruned to eliminate duplicates Z: 18 31.503 1.917 1.081 0.887 0.941 0.765 CB 1.467 18 residues pruned to eliminate duplicates Z: 20 31.155 1.924 0.940 0.838 0.947 0.632 CB 1.511 20 residues pruned to eliminate duplicates Z: 64 54.278 1.974 0.985 0.798 0.952 0.603 CB 1.412 63 residues pruned to eliminate duplicates Z: 22 37.051 1.885 1.092 0.904 0.952 0.667 CB 1.534 22 residues pruned to eliminate duplicates Z: 15 25.989 1.915 1.045 0.902 0.929 0.643 CB 1.362 15 residues pruned to eliminate duplicates Z: 9 8.916 1.662 0.554 0.621 0.875 0.625 CB 1.244 8 residues pruned to eliminate duplicates Z: 17 27.040 1.880 1.146 0.893 0.938 0.562 CB 1.283 17 residues pruned to eliminate duplicates Z: 26 29.658 1.831 1.081 0.680 0.960 0.520 CB 1.374 26 residues pruned to eliminate duplicates Z: 6 3.504 1.406 0.346 0.456 0.800 0.400 CA 1.083 6 residues pruned to eliminate duplicates Z: 6 3.677 1.534 0.467 0.223 1.000 0.400 CA 1.011 6 residues pruned to eliminate duplicates Z: 15 17.937 2.006 0.415 0.582 1.000 0.714 CA 1.562 15 residues pruned to eliminate duplicates Z: 17 16.299 1.836 0.379 0.721 0.938 0.688 CA 1.406 17 residues pruned to eliminate duplicates Z: 18 16.508 1.855 0.613 0.471 0.941 0.647 CB 1.463 18 residues pruned to eliminate duplicates Z: 20 13.298 1.846 0.518 0.418 0.842 0.632 CB 1.408 20 residues pruned to eliminate duplicates Z: 19 16.674 1.902 0.690 0.452 0.889 0.667 CB 1.444 19 residues pruned to eliminate duplicates Z: 17 18.990 1.954 0.620 0.529 1.000 0.688 CA 1.458 17 residues pruned to eliminate duplicates Z: 27 23.098 1.878 0.571 0.630 0.962 0.692 CA 1.414 27 residues pruned to eliminate duplicates Z: 51 29.257 1.834 0.283 0.752 0.960 0.780 CB 1.463 51 residues pruned to eliminate duplicates Z: 24 19.088 1.846 0.483 0.652 0.913 0.652 CB 1.382 24 residues pruned to eliminate duplicates Z: 32 21.151 1.863 0.469 0.616 0.871 0.645 CB 1.428 32 residues pruned to eliminate duplicates Z: 39 27.144 1.862 0.577 0.710 0.868 0.658 CB 1.427 39 residues pruned to eliminate duplicates Z: 35 27.852 1.910 0.629 0.739 0.912 0.765 CB 1.358 35 residues pruned to eliminate duplicates Z: 36 28.536 1.887 0.625 0.727 0.943 0.743 CB 1.359 36 residues pruned to eliminate duplicates Z: 42 27.831 1.800 0.607 0.639 0.951 0.610 CB 1.387 42 residues pruned to eliminate duplicates Z: 45 31.000 1.850 0.718 0.679 0.909 0.659 CB 1.372 45 residues pruned to eliminate duplicates Z: 38 27.493 1.873 0.623 0.737 0.919 0.649 CB 1.307 38 residues pruned to eliminate duplicates Z: 33 31.952 1.975 0.637 0.759 0.969 0.688 CB 1.432 33 residues pruned to eliminate duplicates Z: 37 31.350 1.913 0.636 0.744 0.972 0.694 CB 1.380 37 residues pruned to eliminate duplicates Z: 41 23.623 1.820 0.511 0.654 0.875 0.650 CB 1.345 41 residues pruned to eliminate duplicates Z: 36 26.708 1.853 0.572 0.730 0.943 0.657 CB 1.336 36 residues pruned to eliminate duplicates Z: 43 26.695 1.813 0.715 0.676 0.905 0.690 CB 1.244 43 residues pruned to eliminate duplicates Z: 34 26.312 1.929 0.576 0.758 0.879 0.606 CB 1.362 34 residues pruned to eliminate duplicates Z: 38 27.025 1.912 0.657 0.690 0.892 0.568 CB 1.322 38 residues pruned to eliminate duplicates Z: 34 30.318 1.940 0.595 0.743 1.000 0.727 CB 1.372 34 residues pruned to eliminate duplicates Z: 34 29.345 1.902 0.709 0.717 0.970 0.636 CB 1.332 34 residues pruned to eliminate duplicates Z: 38 29.502 1.868 0.661 0.717 0.919 0.757 CB 1.397 38 residues pruned to eliminate duplicates Z: 34 29.857 1.920 0.655 0.762 0.939 0.727 CB 1.379 34 residues pruned to eliminate duplicates Z: 35 29.628 1.911 0.678 0.701 0.941 0.765 CB 1.402 35 residues pruned to eliminate duplicates Z: 32 31.025 1.964 0.682 0.766 0.935 0.742 CB 1.425 32 residues pruned to eliminate duplicates Z: 41 27.303 1.858 0.544 0.718 0.900 0.750 CB 1.373 41 residues pruned to eliminate duplicates Z: 49 32.161 1.853 0.711 0.716 0.896 0.583 CB 1.345 49 residues pruned to eliminate duplicates Z: 7 6.738 1.805 0.494 0.633 0.833 0.833 CB 1.080 Z: 17 24.131 1.782 0.774 0.839 0.938 0.750 CA 1.520 24 residues pruned to eliminate duplicates Z: 22 20.839 1.828 0.601 0.812 0.905 0.857 CB 1.309 22 residues pruned to eliminate duplicates Z: 15 20.343 1.833 0.465 0.866 0.929 0.786 CB 1.596 15 residues pruned to eliminate duplicates Z: 63 36.627 1.836 0.639 0.719 0.887 0.677 CB 1.429 63 residues pruned to eliminate duplicates Z: 55 34.448 1.899 0.597 0.717 0.907 0.704 CB 1.400 55 residues pruned to eliminate duplicates Z: 64 39.984 1.871 0.625 0.757 0.952 0.810 CB 1.384 60 residues pruned to eliminate duplicates Z: 28 27.906 1.782 0.587 0.900 1.000 0.852 CA 1.357 28 residues pruned to eliminate duplicates Z: 59 32.397 1.870 0.597 0.703 0.897 0.603 CB 1.321 59 residues pruned to eliminate duplicates Z: 59 38.971 1.869 0.629 0.756 0.948 0.690 CB 1.412 59 residues pruned to eliminate duplicates Z: 17 19.708 1.811 0.522 0.738 0.938 0.688 CB 1.540 17 residues pruned to eliminate duplicates Z: 27 24.004 1.760 0.699 0.725 0.923 0.654 CB 1.393 27 residues pruned to eliminate duplicates Z: 25 33.790 1.760 0.840 0.914 1.000 0.667 CB 1.507 29 residues pruned to eliminate duplicates Z: 21 25.427 1.811 0.609 0.882 0.950 0.750 CB 1.486 18 residues pruned to eliminate duplicates Z: 28 27.509 1.810 0.685 0.916 1.000 0.704 CB 1.226 28 residues pruned to eliminate duplicates Z: 29 29.528 1.798 0.657 0.911 0.964 0.571 CB 1.376 29 residues pruned to eliminate duplicates Z: 31 26.900 1.813 0.616 0.758 0.967 0.600 CB 1.378 32 residues pruned to eliminate duplicates Z: 25 28.687 1.807 0.767 0.909 0.958 0.750 CB 1.359 25 residues pruned to eliminate duplicates Z: 62 37.873 1.863 0.692 0.749 0.967 0.607 CB 1.273 62 residues pruned to eliminate duplicates Z: 60 37.452 1.865 0.731 0.748 0.915 0.492 CB 1.321 60 residues pruned to eliminate duplicates Z: 35 27.483 1.795 0.876 0.808 0.853 0.559 CB 1.254 35 residues pruned to eliminate duplicates Z: 62 36.851 1.842 0.681 0.758 0.885 0.672 CB 1.368 62 residues pruned to eliminate duplicates Z: 58 32.104 1.859 0.795 0.698 0.842 0.368 CB 1.264 58 residues pruned to eliminate duplicates Z: 29 14.902 1.682 0.635 0.565 0.893 0.321 CB 1.077 29 residues pruned to eliminate duplicates Z: 63 26.635 1.831 0.600 0.645 0.823 0.516 CB 1.226 63 residues pruned to eliminate duplicates Z: 11 7.266 1.819 0.426 0.431 0.700 0.400 CB 1.358 11 residues pruned to eliminate duplicates Z: 66 36.818 1.870 0.658 0.723 0.908 0.585 CB 1.327 66 residues pruned to eliminate duplicates Z: 11 7.013 1.767 0.242 0.426 0.900 0.300 CB 1.212 11 residues pruned to eliminate duplicates Z: 70 32.656 1.820 0.643 0.674 0.899 0.536 CB 1.247 70 residues pruned to eliminate duplicates Z: 32 20.662 1.750 0.747 0.634 0.871 0.516 CB 1.229 32 residues pruned to eliminate duplicates Z: 9 3.131 1.547 0.217 0.350 0.875 0.625 CB 0.790 9 residues pruned to eliminate duplicates Z: 13 8.409 1.697 0.395 0.525 0.917 0.667 CB 1.091 13 residues pruned to eliminate duplicates Z: 6 3.663 1.705 0.404 0.472 0.800 0.800 CB 0.880 6 residues pruned to eliminate duplicates Z: 18 10.282 1.709 0.469 0.471 0.941 0.529 CB 1.087 18 residues pruned to eliminate duplicates Z: 17 7.310 1.696 0.341 0.334 0.812 0.438 CB 1.185 17 residues pruned to eliminate duplicates Z: 10 9.454 1.873 0.264 0.569 1.000 0.111 CB 1.245 10 residues pruned to eliminate duplicates Z: 15 8.769 1.718 0.418 0.403 0.786 0.429 CB 1.357 15 residues pruned to eliminate duplicates Z: 12 9.044 1.768 0.485 0.544 0.818 0.364 CB 1.217 12 residues pruned to eliminate duplicates Z: 13 5.194 1.701 0.252 0.269 0.750 0.500 CB 1.221 13 residues pruned to eliminate duplicates Z: 13 8.919 1.691 0.463 0.653 0.917 0.583 CB 0.984 13 residues pruned to eliminate duplicates 6 1.897 1.300 0.150 0.415 0.800 0.000 CB 0.776 ? 6 1.736 1.622 -0.084 0.241 0.600 0.000 CB 1.174 ? 147 residues left after pruning, divided into chains as follows: A: 147 CC for partial structure against native data = 39.98 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.461, Connect. = 0.687 for dens.mod. cycle 1 = 0.300, Contrast = 0.535, Connect. = 0.711 for dens.mod. cycle 2 = 0.300, Contrast = 0.645, Connect. = 0.741 for dens.mod. cycle 3 = 0.300, Contrast = 0.657, Connect. = 0.743 for dens.mod. cycle 4 = 0.300, Contrast = 0.671, Connect. = 0.744 for dens.mod. cycle 5 = 0.300, Contrast = 0.675, Connect. = 0.745 for dens.mod. cycle 6 = 0.300, Contrast = 0.680, Connect. = 0.746 for dens.mod. cycle 7 = 0.300, Contrast = 0.681, Connect. = 0.747 for dens.mod. cycle 8 = 0.300, Contrast = 0.684, Connect. = 0.748 for dens.mod. cycle 9 = 0.300, Contrast = 0.684, Connect. = 0.749 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 653 peaks > 0.5 sigma used to seed fragment search Space for about 225 unique residues taking solvent into account 163 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 26 34.142 2.081 0.765 0.900 0.960 0.560 CB 1.383 B: 27 39.570 2.079 0.745 0.933 1.000 0.692 CA 1.493 26 residues pruned to eliminate duplicates C: 28 38.718 1.998 1.018 0.886 0.963 0.556 CB 1.384 27 residues pruned to eliminate duplicates D: 27 38.072 1.932 1.022 0.927 0.923 0.500 CB 1.451 E: 26 35.385 2.073 0.737 0.915 0.960 0.520 CB 1.447 26 residues pruned to eliminate duplicates F: 27 42.742 2.077 0.955 0.932 0.962 0.731 CB 1.499 28 residues pruned to eliminate duplicates G: 27 41.384 1.967 1.072 0.923 0.923 0.577 CB 1.517 27 residues pruned to eliminate duplicates H: 25 38.980 2.076 0.697 0.935 1.000 0.667 CB 1.573 25 residues pruned to eliminate duplicates I: 26 33.702 2.056 0.715 0.930 0.960 0.680 CB 1.393 26 residues pruned to eliminate duplicates J: 28 42.477 1.926 0.960 0.937 1.000 0.519 CB 1.507 27 residues pruned to eliminate duplicates K: 26 43.951 2.118 0.940 0.923 1.000 0.880 CB 1.503 26 residues pruned to eliminate duplicates L: 28 33.848 1.884 0.745 0.923 0.963 0.741 CB 1.445 M: 27 23.643 1.815 0.450 0.902 0.962 0.846 CB 1.307 27 residues pruned to eliminate duplicates N: 27 38.998 2.071 0.861 0.924 0.962 0.769 CB 1.449 27 residues pruned to eliminate duplicates O: 26 33.942 2.075 0.589 0.932 0.960 0.760 CA 1.498 26 residues pruned to eliminate duplicates P: 25 34.682 2.098 0.510 0.943 1.000 1.000 CB 1.549 25 residues pruned to eliminate duplicates Q: 28 29.330 1.862 0.504 0.919 0.963 0.704 CB 1.475 28 residues pruned to eliminate duplicates R: 11 16.732 1.779 0.619 0.779 1.000 0.700 CA 1.437 11 residues pruned to eliminate duplicates S: 27 42.372 2.080 0.819 0.941 1.000 0.769 CB 1.525 27 residues pruned to eliminate duplicates T: 26 39.779 2.042 0.744 0.930 1.000 0.920 CA 1.563 26 residues pruned to eliminate duplicates U: 29 38.872 1.929 0.889 0.896 0.964 0.714 CA 1.498 29 residues pruned to eliminate duplicates V: 19 29.038 1.931 0.759 0.892 0.944 0.722 CA 1.532 18 residues pruned to eliminate duplicates W: 23 36.111 2.055 0.782 0.910 0.955 0.500 CA 1.563 23 residues pruned to eliminate duplicates X: 29 31.178 1.838 0.871 0.911 0.929 0.786 CB 1.308 29 residues pruned to eliminate duplicates Y: 19 19.125 1.783 0.502 0.904 0.944 0.778 CB 1.269 Z: 23 28.535 1.778 0.800 0.898 1.000 0.545 CB 1.359 19 residues pruned to eliminate duplicates Z: 28 41.653 1.990 0.887 0.931 0.963 0.889 CA 1.548 29 residues pruned to eliminate duplicates Z: 30 34.361 1.915 0.847 0.889 0.897 0.621 CA 1.448 30 residues pruned to eliminate duplicates Z: 25 38.532 2.134 0.685 0.928 1.000 0.958 CB 1.532 25 residues pruned to eliminate duplicates Z: 7 6.843 1.857 0.313 0.577 1.000 1.000 CB 1.063 Z: 29 35.425 1.897 0.718 0.898 1.000 0.750 CB 1.469 29 residues pruned to eliminate duplicates Z: 22 26.955 1.797 0.632 0.942 0.952 0.667 CA 1.460 18 residues pruned to eliminate duplicates Z: 30 39.871 1.947 0.838 0.925 0.966 0.759 CA 1.504 29 residues pruned to eliminate duplicates Z: 23 22.931 1.742 0.564 0.894 0.909 0.727 CA 1.417 22 residues pruned to eliminate duplicates Z: 29 29.332 1.894 0.952 0.889 0.821 0.464 CB 1.313 29 residues pruned to eliminate duplicates Z: 26 36.342 2.053 0.692 0.949 1.000 0.800 CB 1.443 26 residues pruned to eliminate duplicates Z: 28 27.182 1.792 0.481 0.891 0.963 0.815 CB 1.471 28 residues pruned to eliminate duplicates Z: 24 24.710 1.731 0.616 0.898 1.000 0.870 CB 1.317 24 residues pruned to eliminate duplicates Z: 29 35.154 1.914 0.761 0.912 0.964 0.786 CA 1.447 29 residues pruned to eliminate duplicates Z: 28 28.902 1.859 0.591 0.860 0.963 0.630 CB 1.436 28 residues pruned to eliminate duplicates Z: 20 19.483 1.811 0.613 0.804 0.842 0.579 CA 1.394 20 residues pruned to eliminate duplicates Z: 28 35.022 1.939 1.166 0.900 0.889 0.630 CB 1.290 28 residues pruned to eliminate duplicates Z: 24 23.296 1.668 0.881 0.795 0.913 0.391 CB 1.309 24 residues pruned to eliminate duplicates Z: 10 14.432 1.756 0.458 0.805 1.000 0.778 CA 1.440 10 residues pruned to eliminate duplicates Z: 7 7.720 1.524 1.310 0.652 0.667 0.333 N 1.166 7 residues pruned to eliminate duplicates Z: 25 32.080 2.085 0.468 0.926 1.000 0.875 CB 1.500 25 residues pruned to eliminate duplicates Z: 25 40.017 2.091 0.794 0.928 0.958 0.500 CA 1.591 25 residues pruned to eliminate duplicates Z: 29 37.144 2.030 0.745 0.852 1.000 0.786 CA 1.466 29 residues pruned to eliminate duplicates Z: 16 20.602 1.812 0.662 0.896 0.933 0.933 CA 1.356 16 residues pruned to eliminate duplicates Z: 24 25.667 1.850 0.591 0.875 0.957 0.696 CB 1.382 24 residues pruned to eliminate duplicates Z: 27 38.666 1.994 0.842 0.933 1.000 0.885 CA 1.441 27 residues pruned to eliminate duplicates Z: 27 36.215 2.025 0.780 0.923 0.962 0.615 CB 1.440 27 residues pruned to eliminate duplicates Z: 16 23.308 1.796 0.772 0.925 1.000 0.600 CB 1.327 16 residues pruned to eliminate duplicates Z: 20 20.706 1.687 0.697 0.871 0.947 0.684 CB 1.278 20 residues pruned to eliminate duplicates Z: 28 25.781 1.727 0.669 0.896 0.926 0.667 CA 1.331 28 residues pruned to eliminate duplicates Z: 25 36.476 2.075 0.686 0.924 0.958 0.750 CB 1.560 25 residues pruned to eliminate duplicates Z: 29 27.692 1.821 0.631 0.889 0.929 0.714 CB 1.367 29 residues pruned to eliminate duplicates Z: 21 24.470 1.817 0.652 0.868 1.000 0.700 CA 1.333 21 residues pruned to eliminate duplicates Z: 24 28.846 1.772 0.695 0.886 1.000 0.652 CB 1.444 24 residues pruned to eliminate duplicates Z: 29 36.460 1.932 0.856 0.912 1.000 0.786 CA 1.362 29 residues pruned to eliminate duplicates Z: 17 27.412 1.835 0.916 0.896 1.000 0.625 CB 1.396 17 residues pruned to eliminate duplicates Z: 30 34.275 1.917 0.653 0.907 0.966 0.828 CA 1.479 30 residues pruned to eliminate duplicates Z: 15 20.143 1.866 0.890 0.897 0.929 0.786 CB 1.177 14 residues pruned to eliminate duplicates Z: 29 40.943 1.926 1.233 0.895 0.929 0.429 CB 1.389 29 residues pruned to eliminate duplicates Z: 25 37.231 2.080 0.717 0.888 1.000 0.833 CB 1.533 25 residues pruned to eliminate duplicates Z: 14 13.779 1.806 0.546 0.914 0.923 0.846 CA 1.049 14 residues pruned to eliminate duplicates Z: 30 32.757 1.896 0.641 0.907 0.966 0.862 CA 1.439 30 residues pruned to eliminate duplicates Z: 6 7.905 1.502 0.736 0.803 1.000 1.000 CB 1.040 7 residues pruned to eliminate duplicates Z: 27 32.715 1.874 0.838 0.919 0.962 0.654 CB 1.365 27 residues pruned to eliminate duplicates Z: 18 19.156 1.696 0.679 0.788 0.941 0.588 CB 1.346 17 residues pruned to eliminate duplicates Z: 30 29.417 1.787 0.726 0.875 0.966 0.655 CB 1.334 30 residues pruned to eliminate duplicates Z: 22 36.092 1.969 0.903 0.916 1.000 0.810 CA 1.485 22 residues pruned to eliminate duplicates Z: 28 28.598 1.790 0.591 0.925 1.000 0.963 CA 1.356 28 residues pruned to eliminate duplicates Z: 16 20.265 1.914 0.356 0.898 0.933 0.800 CB 1.545 16 residues pruned to eliminate duplicates Z: 25 25.454 1.814 0.596 0.921 1.000 0.917 CA 1.262 25 residues pruned to eliminate duplicates Z: 30 38.285 1.890 0.949 0.915 0.931 0.655 CB 1.465 30 residues pruned to eliminate duplicates Z: 12 20.225 1.786 1.143 0.879 0.909 0.636 CA 1.271 12 residues pruned to eliminate duplicates Z: 10 10.067 1.869 0.388 0.804 0.889 0.556 CB 1.116 10 residues pruned to eliminate duplicates Z: 30 40.481 1.924 1.186 0.904 0.931 0.552 CB 1.367 30 residues pruned to eliminate duplicates Z: 27 31.307 1.887 0.743 0.907 0.962 0.731 CB 1.379 27 residues pruned to eliminate duplicates Z: 28 23.471 1.829 0.299 0.933 0.963 0.926 CA 1.378 28 residues pruned to eliminate duplicates Z: 23 36.219 2.060 0.636 0.905 1.000 0.818 CB 1.631 23 residues pruned to eliminate duplicates Z: 29 40.871 1.962 0.775 0.934 1.000 0.857 CB 1.546 29 residues pruned to eliminate duplicates Z: 11 7.215 1.739 0.125 0.495 0.900 0.400 O 1.302 Z: 27 34.593 2.059 0.561 0.936 1.000 0.885 CA 1.470 27 residues pruned to eliminate duplicates Z: 11 18.221 1.901 0.737 0.862 0.900 0.700 CB 1.423 11 residues pruned to eliminate duplicates Z: 9 4.958 1.578 0.104 0.633 0.875 0.625 CB 1.015 7 residues pruned to eliminate duplicates Z: 11 7.216 1.827 0.152 0.507 0.900 0.500 CB 1.196 7 residues pruned to eliminate duplicates Z: 30 33.986 1.927 0.582 0.920 1.000 0.897 CA 1.458 30 residues pruned to eliminate duplicates Z: 9 15.818 1.865 0.779 0.872 0.875 0.750 CB 1.404 9 residues pruned to eliminate duplicates Z: 11 11.402 1.710 0.382 0.829 1.000 0.600 CB 1.148 11 residues pruned to eliminate duplicates Z: 28 29.180 1.888 0.551 0.934 1.000 1.000 CA 1.338 29 residues pruned to eliminate duplicates Z: 18 31.473 1.902 0.978 0.920 0.941 0.529 CB 1.519 18 residues pruned to eliminate duplicates Z: 9 2.652 1.366 0.658 0.183 0.625 0.250 C 0.969 Z: 9 10.166 1.418 0.655 0.771 1.000 0.875 N 1.205 Z: 63 43.280 1.971 0.497 0.773 0.968 0.871 CA 1.512 57 residues pruned to eliminate duplicates Z: 53 34.641 1.870 0.661 0.681 0.942 0.712 CB 1.390 53 residues pruned to eliminate duplicates Z: 8 3.781 1.526 -0.086 0.552 0.857 0.429 CB 1.137 8 residues pruned to eliminate duplicates Z: 18 20.794 1.891 0.622 0.906 0.882 0.706 CB 1.325 18 residues pruned to eliminate duplicates Z: 19 30.131 1.960 0.914 0.919 0.944 0.722 CB 1.413 19 residues pruned to eliminate duplicates Z: 27 34.791 1.941 0.827 0.916 0.923 0.692 CB 1.472 27 residues pruned to eliminate duplicates Z: 6 4.310 1.462 0.294 0.742 1.000 1.000 CB 0.820 Z: 9 6.583 1.595 0.240 0.561 0.875 0.750 CA 1.268 12 residues pruned to eliminate duplicates Z: 6 4.392 1.707 0.276 0.668 1.000 0.600 CB 0.772 6 residues pruned to eliminate duplicates Z: 25 26.180 1.762 0.772 0.893 1.000 0.708 CB 1.229 25 residues pruned to eliminate duplicates Z: 26 31.368 2.030 0.473 0.934 1.000 0.920 CB 1.462 26 residues pruned to eliminate duplicates Z: 34 26.495 1.915 0.547 0.768 0.879 0.818 CB 1.397 34 residues pruned to eliminate duplicates Z: 27 45.003 2.051 1.171 0.921 0.962 0.423 CB 1.450 27 residues pruned to eliminate duplicates Z: 13 5.064 1.534 0.302 0.517 0.833 0.333 CB 0.863 Z: 21 24.681 1.781 1.239 0.850 0.900 0.400 CB 1.140 21 residues pruned to eliminate duplicates Z: 20 28.578 1.849 0.716 0.921 1.000 0.737 CB 1.453 20 residues pruned to eliminate duplicates Z: 26 37.814 2.097 0.721 0.900 1.000 0.760 CB 1.497 26 residues pruned to eliminate duplicates Z: 30 43.846 1.915 1.090 0.925 0.966 0.724 CB 1.479 30 residues pruned to eliminate duplicates Z: 29 26.385 1.816 0.621 0.884 0.929 0.786 CB 1.318 29 residues pruned to eliminate duplicates Z: 22 13.340 1.729 0.445 0.646 0.952 0.714 CB 1.067 22 residues pruned to eliminate duplicates Z: 33 28.364 1.810 0.712 0.774 0.906 0.656 CB 1.402 32 residues pruned to eliminate duplicates Z: 23 25.758 1.717 0.809 0.873 0.955 0.818 CB 1.349 23 residues pruned to eliminate duplicates Z: 6 3.285 1.510 0.039 0.460 0.800 0.600 CB 1.219 6 residues pruned to eliminate duplicates Z: 26 30.443 1.974 0.638 0.932 0.960 0.880 CA 1.370 26 residues pruned to eliminate duplicates Z: 28 26.430 1.833 0.480 0.897 0.963 0.815 CB 1.394 28 residues pruned to eliminate duplicates Z: 25 24.693 1.704 0.845 0.856 0.875 0.375 CB 1.350 25 residues pruned to eliminate duplicates Z: 10 3.515 1.446 0.101 0.756 0.889 0.778 CB 0.660 Z: 29 44.435 1.923 1.154 0.923 0.964 0.607 CB 1.478 29 residues pruned to eliminate duplicates Z: 12 6.160 1.818 0.184 0.447 0.636 0.364 CB 1.431 12 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.478 1.559 0.857 0.242 0.800 0.400 CA 0.905 Z: 30 27.242 1.844 0.432 0.863 0.966 0.862 CA 1.455 30 residues pruned to eliminate duplicates Z: 15 17.796 1.980 0.728 0.558 0.929 0.643 CA 1.416 17 residues pruned to eliminate duplicates Z: 28 25.676 1.832 0.468 0.943 1.000 0.889 CB 1.273 28 residues pruned to eliminate duplicates Z: 33 24.783 1.903 0.328 0.769 0.969 0.750 CA 1.410 33 residues pruned to eliminate duplicates Z: 19 18.673 1.921 0.605 0.667 0.889 0.722 CB 1.376 19 residues pruned to eliminate duplicates Z: 36 23.166 1.867 0.376 0.718 0.914 0.714 CB 1.370 36 residues pruned to eliminate duplicates Z: 34 25.938 1.880 0.578 0.771 0.909 0.818 CB 1.317 34 residues pruned to eliminate duplicates Z: 36 24.866 1.841 0.542 0.714 0.971 0.743 CB 1.256 36 residues pruned to eliminate duplicates Z: 37 24.725 1.813 0.488 0.724 0.944 0.694 CB 1.322 37 residues pruned to eliminate duplicates Z: 37 19.303 1.782 0.502 0.609 0.889 0.639 CB 1.219 37 residues pruned to eliminate duplicates Z: 36 25.759 1.831 0.572 0.733 0.943 0.686 CB 1.302 36 residues pruned to eliminate duplicates Z: 38 24.021 1.806 0.585 0.690 0.946 0.649 CB 1.225 38 residues pruned to eliminate duplicates Z: 39 27.854 1.850 0.767 0.701 0.947 0.684 CB 1.214 39 residues pruned to eliminate duplicates Z: 69 38.418 1.831 0.661 0.705 0.956 0.618 CB 1.330 69 residues pruned to eliminate duplicates Z: 28 27.950 1.870 0.608 0.868 0.963 0.741 CB 1.358 28 residues pruned to eliminate duplicates Z: 38 26.250 1.831 0.642 0.772 0.892 0.676 CB 1.265 38 residues pruned to eliminate duplicates Z: 35 26.462 1.890 0.548 0.749 0.941 0.735 CB 1.319 35 residues pruned to eliminate duplicates Z: 37 24.844 1.790 0.578 0.727 0.972 0.694 CB 1.229 37 residues pruned to eliminate duplicates Z: 38 30.204 1.896 0.671 0.738 0.946 0.703 CB 1.338 38 residues pruned to eliminate duplicates Z: 18 11.859 1.777 0.395 0.709 0.882 0.706 CB 1.088 18 residues pruned to eliminate duplicates Z: 36 27.287 1.866 0.628 0.735 0.914 0.743 CB 1.344 36 residues pruned to eliminate duplicates Z: 18 7.596 1.616 0.262 0.413 0.941 0.529 CB 1.051 18 residues pruned to eliminate duplicates Z: 34 28.205 1.849 0.679 0.729 0.970 0.667 CB 1.328 34 residues pruned to eliminate duplicates Z: 35 23.635 1.837 0.582 0.690 0.941 0.706 CB 1.245 35 residues pruned to eliminate duplicates Z: 33 26.306 1.856 0.609 0.794 0.938 0.625 CB 1.283 33 residues pruned to eliminate duplicates Z: 18 6.535 1.545 0.377 0.364 0.882 0.471 CB 0.978 18 residues pruned to eliminate duplicates Z: 33 29.142 1.911 0.674 0.781 1.000 0.750 CB 1.257 33 residues pruned to eliminate duplicates Z: 32 28.907 1.928 0.618 0.752 0.968 0.581 CB 1.373 32 residues pruned to eliminate duplicates Z: 52 32.226 1.841 0.693 0.738 0.922 0.627 CB 1.268 52 residues pruned to eliminate duplicates Z: 63 33.202 1.819 0.518 0.769 0.919 0.661 CB 1.310 63 residues pruned to eliminate duplicates Z: 64 37.266 1.873 0.688 0.706 0.905 0.603 CB 1.360 64 residues pruned to eliminate duplicates Z: 49 30.858 1.860 0.578 0.751 0.896 0.708 CB 1.353 49 residues pruned to eliminate duplicates Z: 18 12.602 1.651 0.509 0.699 0.765 0.529 CB 1.338 18 residues pruned to eliminate duplicates Z: 50 33.428 1.829 0.753 0.735 0.918 0.673 CB 1.314 50 residues pruned to eliminate duplicates Z: 37 20.140 1.734 0.470 0.707 0.861 0.611 CB 1.267 37 residues pruned to eliminate duplicates Z: 16 16.502 1.736 0.715 0.789 0.867 0.467 CB 1.280 16 residues pruned to eliminate duplicates Z: 20 15.105 1.644 0.803 0.723 0.895 0.421 CB 1.069 20 residues pruned to eliminate duplicates Z: 17 20.305 1.785 0.940 0.802 0.938 0.688 CB 1.200 17 residues pruned to eliminate duplicates Z: 52 26.736 1.759 0.625 0.678 0.882 0.569 CB 1.261 52 residues pruned to eliminate duplicates Z: 17 12.533 1.644 0.841 0.616 0.750 0.312 N 1.237 17 residues pruned to eliminate duplicates Z: 51 33.971 1.843 0.678 0.733 0.960 0.540 CB 1.312 51 residues pruned to eliminate duplicates Z: 17 19.435 1.746 0.614 0.826 1.000 0.750 CA 1.300 17 residues pruned to eliminate duplicates Z: 37 24.210 1.744 0.621 0.802 0.917 0.667 CB 1.196 28 residues pruned to eliminate duplicates Z: 27 24.764 1.742 0.632 0.877 0.962 0.538 CB 1.291 27 residues pruned to eliminate duplicates Z: 64 32.149 1.835 0.566 0.722 0.937 0.635 CB 1.232 64 residues pruned to eliminate duplicates Z: 52 21.427 1.725 0.549 0.644 0.922 0.490 CB 1.065 53 residues pruned to eliminate duplicates Z: 20 22.537 1.731 0.747 0.897 1.000 0.789 CB 1.224 20 residues pruned to eliminate duplicates Z: 23 20.529 1.824 0.733 0.798 0.909 0.636 CB 1.173 23 residues pruned to eliminate duplicates Z: 24 20.104 1.739 0.899 0.729 0.826 0.522 CB 1.250 24 residues pruned to eliminate duplicates Z: 21 21.295 1.769 0.728 0.730 0.900 0.550 CA 1.407 21 residues pruned to eliminate duplicates Z: 24 23.901 1.833 0.602 0.841 0.913 0.435 CA 1.386 24 residues pruned to eliminate duplicates Z: 31 24.553 1.825 0.615 0.759 0.900 0.400 CB 1.343 31 residues pruned to eliminate duplicates Z: 24 30.951 1.839 0.791 0.862 1.000 0.478 CA 1.438 24 residues pruned to eliminate duplicates Z: 29 22.449 1.806 0.595 0.705 0.929 0.571 CB 1.317 29 residues pruned to eliminate duplicates Z: 7 4.086 1.832 0.239 0.384 0.667 0.167 CB 1.247 7 residues pruned to eliminate duplicates Z: 27 22.316 1.798 0.635 0.725 0.962 0.654 CB 1.264 27 residues pruned to eliminate duplicates Z: 6 4.093 1.839 0.352 0.354 0.600 0.000 CB 1.437 6 residues pruned to eliminate duplicates Z: 7 5.300 1.753 0.311 0.387 0.833 0.333 CB 1.274 7 residues pruned to eliminate duplicates Z: 11 6.128 1.828 0.186 0.418 0.800 0.400 CB 1.218 11 residues pruned to eliminate duplicates Z: 11 5.205 1.801 0.175 0.344 0.900 0.600 CB 1.024 11 residues pruned to eliminate duplicates Z: 7 3.592 1.734 0.233 0.464 0.833 0.500 CB 0.853 7 residues pruned to eliminate duplicates Z: 12 7.074 1.802 0.243 0.408 0.909 0.455 CB 1.154 12 residues pruned to eliminate duplicates Z: 11 8.435 1.776 0.471 0.555 0.900 0.700 CB 1.075 11 residues pruned to eliminate duplicates Z: 43 29.251 1.912 0.732 0.701 0.810 0.548 CB 1.401 46 residues pruned to eliminate duplicates Z: 8 3.694 1.379 0.580 0.378 0.714 0.714 N 1.023 8 residues pruned to eliminate duplicates Z: 14 9.045 1.825 0.535 0.503 0.769 0.615 CB 1.161 14 residues pruned to eliminate duplicates Z: 14 11.034 1.759 0.514 0.509 0.923 0.615 CB 1.234 14 residues pruned to eliminate duplicates Z: 7 7.294 1.662 0.529 0.304 1.000 0.500 CB 1.457 7 residues pruned to eliminate duplicates Z: 33 12.461 1.710 0.369 0.528 0.781 0.438 CB 1.172 33 residues pruned to eliminate duplicates Z: 8 5.955 1.641 0.370 0.457 0.857 0.429 CB 1.221 8 residues pruned to eliminate duplicates Z: 21 12.695 1.756 0.649 0.446 0.850 0.200 CB 1.219 21 residues pruned to eliminate duplicates Z: 42 25.134 1.950 0.332 0.695 0.951 0.634 CB 1.330 42 residues pruned to eliminate duplicates Z: 33 31.883 2.021 0.510 0.770 0.969 0.750 CB 1.501 33 residues pruned to eliminate duplicates Z: 23 7.374 1.616 0.146 0.497 0.727 0.545 CB 1.171 23 residues pruned to eliminate duplicates Z: 14 3.710 1.520 0.165 0.279 0.769 0.538 CB 0.971 14 residues pruned to eliminate duplicates Z: 66 49.187 1.967 0.676 0.780 0.954 0.815 CB 1.517 66 residues pruned to eliminate duplicates Z: 67 46.765 1.961 0.635 0.757 0.970 0.818 CB 1.473 67 residues pruned to eliminate duplicates Z: 75 33.363 1.854 0.558 0.704 0.851 0.486 CB 1.310 75 residues pruned to eliminate duplicates Z: 26 38.517 2.081 0.748 0.884 0.960 0.720 CB 1.594 26 residues pruned to eliminate duplicates Z: 52 27.772 1.897 0.506 0.655 0.882 0.647 CB 1.335 52 residues pruned to eliminate duplicates Z: 49 44.362 2.052 0.659 0.823 0.958 0.646 CA 1.484 49 residues pruned to eliminate duplicates Z: 30 29.857 2.000 0.704 0.762 0.897 0.586 CB 1.438 30 residues pruned to eliminate duplicates Z: 34 31.004 1.973 0.688 0.728 0.879 0.697 CA 1.501 34 residues pruned to eliminate duplicates Z: 43 34.467 1.954 0.687 0.691 0.952 0.571 CB 1.423 43 residues pruned to eliminate duplicates Z: 58 45.478 1.967 0.706 0.741 0.982 0.789 CB 1.472 58 residues pruned to eliminate duplicates Z: 46 32.491 1.969 0.591 0.695 0.867 0.556 CB 1.493 46 residues pruned to eliminate duplicates Z: 37 31.948 1.970 0.566 0.741 0.944 0.528 CB 1.472 37 residues pruned to eliminate duplicates Z: 26 33.615 2.014 0.688 0.823 0.960 0.720 CB 1.558 26 residues pruned to eliminate duplicates Z: 70 42.890 1.921 0.731 0.716 0.986 0.638 CB 1.296 70 residues pruned to eliminate duplicates Z: 33 32.993 2.011 0.720 0.793 0.938 0.562 CB 1.392 33 residues pruned to eliminate duplicates Z: 25 42.123 2.118 0.845 0.927 0.958 0.625 CB 1.609 25 residues pruned to eliminate duplicates Z: 33 33.020 1.944 0.788 0.677 0.938 0.562 CB 1.523 33 residues pruned to eliminate duplicates Z: 32 37.222 1.998 0.815 0.774 0.968 0.484 CB 1.496 32 residues pruned to eliminate duplicates Z: 67 44.512 1.962 0.709 0.724 0.955 0.697 CB 1.399 67 residues pruned to eliminate duplicates Z: 60 44.055 1.953 0.766 0.708 0.949 0.644 CB 1.451 60 residues pruned to eliminate duplicates Z: 65 43.191 1.943 0.680 0.721 0.922 0.688 CB 1.469 65 residues pruned to eliminate duplicates Z: 35 30.487 1.968 0.847 0.724 0.882 0.559 CB 1.332 35 residues pruned to eliminate duplicates Z: 56 47.347 1.993 0.801 0.772 0.927 0.727 CB 1.508 56 residues pruned to eliminate duplicates Z: 65 44.971 1.952 0.721 0.765 0.922 0.688 CB 1.435 65 residues pruned to eliminate duplicates Z: 32 37.902 2.041 0.813 0.777 0.968 0.677 CB 1.489 32 residues pruned to eliminate duplicates Z: 50 36.598 1.964 0.766 0.703 0.939 0.633 CB 1.335 50 residues pruned to eliminate duplicates Z: 53 53.824 2.030 0.831 0.839 0.981 0.712 CB 1.530 53 residues pruned to eliminate duplicates Z: 68 49.686 1.993 0.791 0.743 0.940 0.701 CB 1.454 68 residues pruned to eliminate duplicates Z: 62 47.056 1.977 0.764 0.713 0.967 0.656 CB 1.472 62 residues pruned to eliminate duplicates Z: 67 52.308 1.976 0.807 0.773 0.970 0.697 CB 1.461 67 residues pruned to eliminate duplicates Z: 59 48.646 1.967 0.813 0.735 0.983 0.672 CB 1.476 59 residues pruned to eliminate duplicates Z: 68 42.175 1.882 0.670 0.692 0.955 0.612 CB 1.440 68 residues pruned to eliminate duplicates Z: 75 56.046 1.984 0.825 0.757 0.986 0.649 CB 1.451 75 residues pruned to eliminate duplicates Z: 55 45.319 2.004 0.837 0.714 0.944 0.648 CB 1.461 55 residues pruned to eliminate duplicates Z: 68 54.130 1.972 0.818 0.764 0.985 0.761 CB 1.481 68 residues pruned to eliminate duplicates Z: 59 47.571 1.973 0.891 0.739 0.948 0.638 CB 1.425 59 residues pruned to eliminate duplicates Z: 57 43.873 1.955 0.867 0.698 0.911 0.589 CB 1.472 57 residues pruned to eliminate duplicates Z: 67 58.587 1.970 0.885 0.799 0.985 0.712 CB 1.518 67 residues pruned to eliminate duplicates Z: 55 51.236 2.001 0.847 0.809 0.944 0.593 CB 1.527 55 residues pruned to eliminate duplicates Z: 25 31.264 2.009 0.797 0.732 0.958 0.708 CA 1.497 25 residues pruned to eliminate duplicates Z: 58 54.644 1.973 0.943 0.847 0.982 0.649 CB 1.427 58 residues pruned to eliminate duplicates Z: 69 52.312 1.964 0.909 0.747 0.941 0.618 CB 1.442 68 residues pruned to eliminate duplicates Z: 29 41.323 1.927 0.971 0.933 0.964 0.607 CB 1.487 29 residues pruned to eliminate duplicates Z: 60 54.110 2.021 0.934 0.784 0.966 0.695 CB 1.453 60 residues pruned to eliminate duplicates Z: 22 27.603 1.911 0.770 0.752 0.905 0.571 CA 1.572 22 residues pruned to eliminate duplicates Z: 15 32.149 2.019 1.041 0.876 0.929 0.643 CB 1.632 15 residues pruned to eliminate duplicates Z: 20 24.369 1.895 0.707 0.831 0.895 0.526 CB 1.452 20 residues pruned to eliminate duplicates Z: 78 51.400 1.931 0.861 0.737 0.935 0.558 CB 1.409 78 residues pruned to eliminate duplicates Z: 62 53.894 2.007 0.969 0.763 0.951 0.639 CB 1.454 62 residues pruned to eliminate duplicates Z: 75 50.307 1.923 0.813 0.724 0.959 0.662 CB 1.428 75 residues pruned to eliminate duplicates Z: 56 44.870 1.977 0.945 0.768 0.909 0.527 CB 1.365 56 residues pruned to eliminate duplicates Z: 20 24.613 1.897 0.940 0.825 0.842 0.579 CB 1.375 20 residues pruned to eliminate duplicates Z: 18 30.341 1.928 0.988 0.876 0.941 0.647 CB 1.483 18 residues pruned to eliminate duplicates Z: 20 32.991 1.915 1.069 0.864 0.895 0.579 CB 1.565 20 residues pruned to eliminate duplicates Z: 16 28.861 1.905 1.318 0.925 0.867 0.400 CB 1.367 17 residues pruned to eliminate duplicates Z: 17 26.491 1.834 1.191 0.861 0.875 0.562 CB 1.384 16 residues pruned to eliminate duplicates Z: 29 44.695 1.923 1.356 0.929 1.000 0.571 CB 1.305 29 residues pruned to eliminate duplicates Z: 18 33.427 1.900 1.184 0.903 0.941 0.294 CB 1.480 18 residues pruned to eliminate duplicates 146 residues left after pruning, divided into chains as follows: A: 146 CC for partial structure against native data = 40.45 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 4 used as input for final density modification = 0.300, Contrast = 0.459, Connect. = 0.687 for dens.mod. cycle 1 = 0.306, Contrast = 0.533, Connect. = 0.713 for dens.mod. cycle 2 = 0.306, Contrast = 0.661, Connect. = 0.748 for dens.mod. cycle 3 = 0.306, Contrast = 0.669, Connect. = 0.749 for dens.mod. cycle 4 = 0.306, Contrast = 0.685, Connect. = 0.750 for dens.mod. cycle 5 = 0.306, Contrast = 0.688, Connect. = 0.751 for dens.mod. cycle 6 = 0.306, Contrast = 0.694, Connect. = 0.752 for dens.mod. cycle 7 = 0.306, Contrast = 0.695, Connect. = 0.752 for dens.mod. cycle 8 = 0.306, Contrast = 0.699, Connect. = 0.752 for dens.mod. cycle 9 = 0.306, Contrast = 0.698, Connect. = 0.752 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.09 - 4.01 - 3.49 - 3.15 - 2.92 - 2.75 - 2.61 - 2.49 - 2.39 - 2.31 0.704 0.799 0.684 0.622 0.664 0.639 0.626 0.648 0.645 0.636 0.797 0.910 0.812 0.740 0.800 0.783 0.772 0.799 0.805 0.819 N 937 926 928 966 921 909 926 951 979 862 Estimated mean FOM = 0.667 Pseudo-free CC = 68.20 % Best trace (cycle 4 with CC 40.45%) was saved as ./1vjx-2.3-parrot-hancs/1vjx-2.3-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.3 - Setup, data input and phasing 1.6 - FFTs and peak-searches 2.9 - Sphere of influence 0.1 - Rest of density modification 0.0 - Alpha-helix search 203.1 - Tripeptide search 2409.9 - Chain tracing 0.0 - NCS analysis 3.6 - B-value refinement for trace 0.1 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 17:28:39 Total time: 2621.60 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 43.93 Used memory is bytes: 23207248