++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:23:14 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: ./2hhz-2.0-parrot-noncs/2hhz-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2hhz-2.0-parrot-noncs/2hhz-2.0-parrot-noncs.ins Phases from ./2hhz-2.0-parrot-noncs/2hhz-2.0-parrot-noncs.phi Native data from ./2hhz-2.0-parrot-noncs/2hhz-2.0-parrot-noncs.hkl Listing output to ./2hhz-2.0-parrot-noncs/2hhz-2.0-parrot-noncs.lst Phases output to ./2hhz-2.0-parrot-noncs/2hhz-2.0-parrot-noncs.phs Poly-Ala trace output to ./2hhz-2.0-parrot-noncs/2hhz-2.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 43 21 2 Allowed origin shift code: 9 10546 Reflections read from file ./2hhz-2.0-parrot-noncs/2hhz-2.0-parrot-noncs.phi 10546 Reflections read from file ./2hhz-2.0-parrot-noncs/2hhz-2.0-parrot-noncs.hkl 10546 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000130h^2 +0.000130k^2 -0.000289l^2 +0.000000kl +0.000000hl +0.000000hk 21 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 128 x 128 x 12 0.000 <= z <= 0.125 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.686 = 0.277, Contrast = 0.129, Connect. = 0.590 for dens.mod. cycle 1 = 0.296, Contrast = 0.286, Connect. = 0.617 for dens.mod. cycle 2 = 0.300, Contrast = 0.474, Connect. = 0.714 for dens.mod. cycle 3 = 0.300, Contrast = 0.556, Connect. = 0.743 for dens.mod. cycle 4 = 0.300, Contrast = 0.597, Connect. = 0.758 for dens.mod. cycle 5 = 0.300, Contrast = 0.621, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.635, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.644, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.650, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.653, Connect. = 0.781 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 556 peaks > 0.5 sigma used to seed fragment search Space for about 161 unique residues taking solvent into account 131 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 16.115 2.006 0.623 0.875 1.000 0.889 CB 1.200 B: 37 24.626 1.971 0.731 0.453 0.889 0.611 CB 1.420 C: 44 29.879 2.007 0.856 0.524 0.884 0.628 CB 1.352 36 residues pruned to eliminate duplicates D: 7 6.337 1.801 0.359 0.514 0.833 0.667 CB 1.251 E: 23 23.444 1.945 0.667 0.677 0.909 0.818 CB 1.441 F: 24 20.206 1.895 0.630 0.618 0.913 0.826 CB 1.336 24 residues pruned to eliminate duplicates G: 37 30.756 2.032 0.890 0.546 0.917 0.472 CB 1.391 36 residues pruned to eliminate duplicates H: 8 10.622 1.903 0.834 0.775 0.857 0.714 CB 1.053 8 residues pruned to eliminate duplicates I: 23 22.648 1.926 0.639 0.671 0.909 0.773 CB 1.437 23 residues pruned to eliminate duplicates J: 14 8.991 1.638 0.452 0.441 0.846 0.538 CB 1.317 K: 10 14.338 2.014 0.734 0.822 0.889 0.889 CB 1.165 10 residues pruned to eliminate duplicates L: 18 18.081 2.021 0.755 0.613 0.941 0.882 CB 1.181 10 residues pruned to eliminate duplicates M: 17 17.049 2.014 0.660 0.444 0.938 0.562 CA 1.441 17 residues pruned to eliminate duplicates N: 39 28.668 1.959 0.952 0.522 0.868 0.632 CB 1.370 40 residues pruned to eliminate duplicates O: 11 14.563 1.941 0.980 0.901 0.900 0.700 CB 0.950 11 residues pruned to eliminate duplicates P: 8 14.490 1.808 0.642 0.864 1.000 0.571 CA 1.352 8 residues pruned to eliminate duplicates Q: 8 12.619 1.717 0.810 0.793 1.000 0.571 CA 1.186 8 residues pruned to eliminate duplicates R: 7 5.482 1.798 0.435 0.579 0.667 0.667 CB 1.206 8 residues pruned to eliminate duplicates S: 17 16.431 1.968 0.776 0.566 1.000 0.750 CB 1.102 16 residues pruned to eliminate duplicates T: 22 23.098 1.926 0.638 0.661 0.952 0.714 CB 1.445 22 residues pruned to eliminate duplicates U: 10 20.028 1.941 0.940 0.718 0.889 0.778 CB 1.638 10 residues pruned to eliminate duplicates V: 8 10.043 1.758 0.335 0.744 0.857 0.571 CB 1.517 8 residues pruned to eliminate duplicates W: 15 13.245 1.878 0.518 0.658 0.929 0.714 CB 1.155 15 residues pruned to eliminate duplicates X: 16 7.977 1.625 0.322 0.427 0.867 0.533 CB 1.194 Y: 14 8.758 1.641 0.561 0.495 0.846 0.615 CB 1.125 17 residues pruned to eliminate duplicates Z: 8 11.678 1.736 0.639 0.829 1.000 0.857 CA 1.167 8 residues pruned to eliminate duplicates Z: 15 16.977 2.061 0.601 0.489 0.929 0.643 CB 1.497 15 residues pruned to eliminate duplicates Z: 11 17.688 1.894 1.114 0.931 0.900 0.700 CB 1.085 10 residues pruned to eliminate duplicates Z: 10 11.365 1.721 0.817 0.871 0.889 0.667 CB 0.994 10 residues pruned to eliminate duplicates Z: 10 11.578 1.970 0.245 0.879 1.000 0.667 CB 1.140 12 residues pruned to eliminate duplicates Z: 10 10.794 1.842 0.809 0.571 0.778 0.667 CB 1.296 10 residues pruned to eliminate duplicates Z: 9 12.837 1.734 0.637 0.805 1.000 0.875 CA 1.225 9 residues pruned to eliminate duplicates Z: 15 14.443 1.797 0.481 0.608 1.000 0.571 CB 1.309 15 residues pruned to eliminate duplicates Z: 11 20.058 1.808 1.155 0.902 1.000 0.800 CB 1.161 11 residues pruned to eliminate duplicates Z: 31 25.644 2.001 0.898 0.635 0.867 0.533 CB 1.254 31 residues pruned to eliminate duplicates Z: 6 3.662 1.523 0.118 0.640 1.000 0.800 CB 0.843 Z: 13 7.020 1.671 0.667 0.363 0.750 0.333 CB 1.124 13 residues pruned to eliminate duplicates Z: 24 22.555 1.899 0.656 0.678 0.870 0.826 CB 1.460 24 residues pruned to eliminate duplicates Z: 9 14.179 1.692 0.883 0.822 1.000 0.750 CA 1.191 9 residues pruned to eliminate duplicates Z: 8 14.369 2.194 0.445 0.905 1.000 0.571 CB 1.219 8 residues pruned to eliminate duplicates Z: 20 13.401 1.992 0.943 0.429 0.684 0.474 CB 1.250 20 residues pruned to eliminate duplicates Z: 63 35.229 1.968 0.825 0.551 0.887 0.613 CB 1.335 62 residues pruned to eliminate duplicates Z: 29 23.864 1.922 0.799 0.604 0.964 0.714 CB 1.225 27 residues pruned to eliminate duplicates Z: 34 28.279 2.000 0.946 0.583 0.848 0.576 CB 1.376 34 residues pruned to eliminate duplicates Z: 28 22.955 1.999 0.870 0.391 0.852 0.481 CB 1.557 28 residues pruned to eliminate duplicates Z: 41 19.860 1.881 0.633 0.447 0.825 0.525 CB 1.309 41 residues pruned to eliminate duplicates Z: 8 9.011 1.727 0.488 0.799 0.857 0.571 CA 1.190 8 residues pruned to eliminate duplicates Z: 9 11.990 2.002 0.369 0.896 1.000 1.000 CB 1.108 9 residues pruned to eliminate duplicates Z: 6 10.930 1.823 0.824 0.812 1.000 1.000 CB 1.121 6 residues pruned to eliminate duplicates Z: 11 14.792 1.869 0.516 0.898 0.900 0.700 CA 1.312 11 residues pruned to eliminate duplicates Z: 11 13.903 1.885 0.957 0.814 0.900 0.600 CB 1.008 11 residues pruned to eliminate duplicates Z: 26 24.318 2.089 0.797 0.452 0.920 0.640 CB 1.479 26 residues pruned to eliminate duplicates Z: 7 2.193 1.341 0.074 0.331 0.667 0.500 N 1.122 Z: 8 13.722 1.794 0.683 0.853 1.000 0.857 CB 1.269 8 residues pruned to eliminate duplicates Z: 15 5.929 1.554 0.064 0.419 0.857 0.429 CB 1.217 14 residues pruned to eliminate duplicates Z: 6 4.530 1.752 -0.347 0.889 1.000 1.000 CB 1.275 Z: 13 13.517 1.699 0.577 0.625 1.000 0.667 CA 1.294 13 residues pruned to eliminate duplicates Z: 6 10.596 1.723 0.777 0.806 1.000 0.600 CB 1.185 6 residues pruned to eliminate duplicates Z: 20 20.781 2.016 0.793 0.615 1.000 0.842 CB 1.183 20 residues pruned to eliminate duplicates Z: 9 17.181 2.138 0.843 0.902 1.000 0.500 CB 1.099 9 residues pruned to eliminate duplicates Z: 11 14.069 1.760 0.620 0.726 0.900 0.800 N 1.414 11 residues pruned to eliminate duplicates Z: 6 2.766 1.495 0.614 0.299 0.600 0.600 N 1.070 Z: 6 4.604 1.254 0.299 0.801 1.000 0.800 CB 0.972 6 residues pruned to eliminate duplicates Z: 12 4.591 1.531 0.009 0.407 0.727 0.455 N 1.359 6 residues pruned to eliminate duplicates Z: 27 16.920 1.841 0.637 0.468 0.923 0.769 CB 1.232 27 residues pruned to eliminate duplicates Z: 12 17.894 1.849 0.611 0.914 1.000 0.909 CB 1.281 12 residues pruned to eliminate duplicates Z: 29 22.074 1.914 0.784 0.612 0.929 0.750 CB 1.182 29 residues pruned to eliminate duplicates Z: 8 2.178 1.314 0.295 0.230 0.714 0.286 N 0.928 6 residues pruned to eliminate duplicates Z: 9 13.654 1.771 0.781 0.825 1.000 1.000 CA 1.155 9 residues pruned to eliminate duplicates Z: 8 11.202 1.725 0.871 0.828 0.857 0.714 CB 1.153 8 residues pruned to eliminate duplicates Z: 9 4.425 1.611 0.234 0.449 0.750 0.750 CB 1.105 9 residues pruned to eliminate duplicates Z: 6 6.001 1.736 0.095 0.785 1.000 1.000 CB 1.099 Z: 6 5.865 1.739 0.334 0.504 0.800 0.800 CB 1.407 6 residues pruned to eliminate duplicates Z: 6 5.038 1.558 0.577 0.542 1.000 0.600 CA 0.880 Z: 8 10.311 1.704 0.721 0.622 1.000 0.857 CB 1.185 8 residues pruned to eliminate duplicates Z: 9 13.220 1.796 1.243 0.900 1.000 0.250 CB 0.829 9 residues pruned to eliminate duplicates Z: 9 13.649 1.729 0.728 0.804 1.000 0.625 CA 1.239 9 residues pruned to eliminate duplicates Z: 8 5.819 1.699 0.873 0.522 0.714 0.571 CB 0.946 8 residues pruned to eliminate duplicates Z: 10 14.413 2.080 0.586 0.920 1.000 0.889 CB 1.026 10 residues pruned to eliminate duplicates Z: 7 6.332 1.787 0.102 0.707 0.833 0.667 O 1.305 Z: 10 6.055 1.585 0.446 0.408 0.778 0.333 CB 1.248 8 residues pruned to eliminate duplicates Z: 11 14.729 1.805 0.476 0.889 1.000 0.800 CB 1.259 11 residues pruned to eliminate duplicates Z: 9 12.309 1.709 0.698 0.801 1.000 0.625 CA 1.153 9 residues pruned to eliminate duplicates Z: 22 19.303 1.859 0.741 0.639 0.810 0.762 CB 1.412 22 residues pruned to eliminate duplicates Z: 7 5.825 1.761 0.271 0.474 0.833 0.667 O 1.310 7 residues pruned to eliminate duplicates Z: 8 13.912 1.810 0.804 0.826 1.000 0.714 CB 1.215 8 residues pruned to eliminate duplicates Z: 9 6.598 1.633 0.508 0.542 0.750 0.500 CB 1.212 9 residues pruned to eliminate duplicates Z: 40 21.180 1.899 0.677 0.509 0.846 0.487 CB 1.248 40 residues pruned to eliminate duplicates Z: 20 14.234 1.975 0.869 0.384 0.737 0.526 CB 1.358 20 residues pruned to eliminate duplicates Z: 15 11.612 1.946 0.555 0.356 0.929 0.500 CB 1.290 15 residues pruned to eliminate duplicates Z: 6 6.273 1.743 0.139 0.808 1.000 1.000 CB 1.081 6 residues pruned to eliminate duplicates Z: 13 10.013 1.749 0.881 0.759 0.833 0.583 CB 0.837 13 residues pruned to eliminate duplicates Z: 8 2.149 1.325 0.237 0.295 0.714 0.429 CB 0.873 Z: 29 27.865 1.968 0.860 0.481 0.964 0.679 CA 1.520 29 residues pruned to eliminate duplicates Z: 7 4.638 1.734 -0.232 0.684 0.833 0.667 N 1.440 7 residues pruned to eliminate duplicates Z: 7 3.967 1.552 0.233 0.331 0.833 0.667 C 1.222 110 residues left after pruning, divided into chains as follows: A: 23 B: 66 C: 8 D: 13 CC for partial structure against native data = 39.10 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.427, Connect. = 0.716 for dens.mod. cycle 1 = 0.300, Contrast = 0.502, Connect. = 0.746 for dens.mod. cycle 2 = 0.300, Contrast = 0.602, Connect. = 0.778 for dens.mod. cycle 3 = 0.300, Contrast = 0.613, Connect. = 0.780 for dens.mod. cycle 4 = 0.300, Contrast = 0.626, Connect. = 0.781 for dens.mod. cycle 5 = 0.300, Contrast = 0.631, Connect. = 0.782 for dens.mod. cycle 6 = 0.300, Contrast = 0.638, Connect. = 0.782 for dens.mod. cycle 7 = 0.300, Contrast = 0.640, Connect. = 0.784 for dens.mod. cycle 8 = 0.300, Contrast = 0.644, Connect. = 0.783 for dens.mod. cycle 9 = 0.300, Contrast = 0.645, Connect. = 0.784 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 567 peaks > 0.5 sigma used to seed fragment search Space for about 161 unique residues taking solvent into account 134 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 12.716 2.060 0.464 0.855 0.900 0.700 CB 1.094 B: 13 12.809 2.093 0.377 0.495 0.833 0.583 CA 1.546 C: 9 11.071 2.195 0.043 0.841 0.875 0.875 CB 1.458 9 residues pruned to eliminate duplicates D: 15 15.677 2.161 0.558 0.425 0.857 0.500 CA 1.568 13 residues pruned to eliminate duplicates E: 40 26.283 2.064 0.673 0.493 0.846 0.410 CB 1.450 15 residues pruned to eliminate duplicates F: 22 25.756 2.131 0.725 0.551 1.000 0.714 CB 1.454 11 residues pruned to eliminate duplicates G: 22 32.227 2.100 0.845 0.735 0.952 0.762 CA 1.542 H: 11 10.636 2.049 0.458 0.855 0.900 0.700 CB 0.923 11 residues pruned to eliminate duplicates I: 29 29.304 2.135 0.829 0.655 0.929 0.607 CB 1.322 28 residues pruned to eliminate duplicates J: 14 10.092 1.801 0.422 0.415 0.923 0.462 CA 1.295 K: 9 17.865 2.021 0.973 0.748 0.875 0.875 CA 1.451 9 residues pruned to eliminate duplicates L: 7 17.022 1.959 0.600 0.816 1.000 0.833 CB 1.684 M: 10 15.186 2.175 0.380 0.910 1.000 0.667 CB 1.196 10 residues pruned to eliminate duplicates N: 67 39.279 2.077 0.706 0.543 0.924 0.576 CB 1.415 63 residues pruned to eliminate duplicates O: 8 11.309 1.848 0.823 0.541 0.857 0.714 CB 1.422 8 residues pruned to eliminate duplicates P: 23 24.768 2.030 0.614 0.709 0.909 0.636 CA 1.466 23 residues pruned to eliminate duplicates Q: 13 13.238 1.843 0.485 0.548 1.000 0.667 CB 1.333 14 residues pruned to eliminate duplicates R: 6 5.995 1.892 -0.152 0.837 1.000 1.000 CB 1.249 S: 9 18.939 2.220 0.819 0.908 1.000 0.750 CB 1.178 9 residues pruned to eliminate duplicates T: 16 15.484 2.032 0.451 0.550 1.000 0.733 CB 1.291 16 residues pruned to eliminate duplicates U: 22 27.686 2.057 0.745 0.651 0.952 0.762 CA 1.535 22 residues pruned to eliminate duplicates V: 19 21.423 2.088 0.627 0.640 0.889 0.722 CA 1.467 19 residues pruned to eliminate duplicates W: 8 10.453 1.829 0.312 0.728 0.857 0.857 CB 1.563 8 residues pruned to eliminate duplicates X: 15 8.752 1.749 0.330 0.510 0.857 0.643 CB 1.162 15 residues pruned to eliminate duplicates Y: 10 13.319 2.038 0.809 0.508 0.778 0.444 CA 1.535 10 residues pruned to eliminate duplicates Z: 9 15.942 1.946 0.728 0.741 0.875 0.750 CA 1.544 9 residues pruned to eliminate duplicates Z: 10 11.948 2.163 0.357 0.893 1.000 0.778 CB 0.974 10 residues pruned to eliminate duplicates Z: 26 24.385 1.949 0.721 0.628 0.880 0.800 CB 1.465 26 residues pruned to eliminate duplicates Z: 8 14.198 2.287 0.205 0.895 1.000 1.000 CB 1.396 8 residues pruned to eliminate duplicates Z: 10 10.314 1.697 0.466 0.555 1.000 0.667 CB 1.310 9 residues pruned to eliminate duplicates Z: 43 24.804 1.973 0.612 0.502 0.952 0.548 CB 1.260 57 residues pruned to eliminate duplicates Z: 7 2.567 1.857 0.369 0.208 0.500 0.500 CB 1.165 7 residues pruned to eliminate duplicates Z: 13 12.616 1.897 0.475 0.460 1.000 0.583 CB 1.355 Z: 46 33.525 2.040 0.775 0.552 0.911 0.600 CB 1.441 46 residues pruned to eliminate duplicates Z: 7 7.407 1.903 0.001 0.796 0.833 0.833 CB 1.471 Z: 14 10.023 1.809 0.229 0.514 1.000 0.615 CB 1.233 14 residues pruned to eliminate duplicates Z: 29 27.007 2.029 0.739 0.549 1.000 0.643 CB 1.379 29 residues pruned to eliminate duplicates Z: 26 17.900 1.984 0.677 0.514 0.800 0.600 CB 1.326 26 residues pruned to eliminate duplicates Z: 9 11.469 1.819 0.413 0.860 1.000 0.875 CA 1.160 9 residues pruned to eliminate duplicates Z: 11 20.372 2.042 0.686 0.915 1.000 0.500 CA 1.323 11 residues pruned to eliminate duplicates Z: 11 21.166 1.953 0.971 0.908 1.000 0.400 CB 1.236 11 residues pruned to eliminate duplicates Z: 9 7.549 1.813 0.211 0.530 0.875 0.500 N 1.349 9 residues pruned to eliminate duplicates Z: 9 7.787 1.766 0.207 0.575 0.875 0.500 O 1.374 Z: 44 28.836 2.056 0.732 0.512 0.814 0.512 CB 1.500 44 residues pruned to eliminate duplicates Z: 6 4.415 1.696 0.209 0.464 0.800 0.600 CB 1.249 Z: 19 19.454 2.052 0.558 0.589 0.889 0.833 CA 1.482 19 residues pruned to eliminate duplicates Z: 22 25.103 2.061 0.874 0.557 0.952 0.667 CB 1.409 22 residues pruned to eliminate duplicates Z: 12 15.179 1.910 0.882 0.537 0.909 0.455 CB 1.351 12 residues pruned to eliminate duplicates Z: 8 6.376 1.686 -0.180 0.816 1.000 1.000 CB 1.325 Z: 41 31.823 1.966 0.803 0.615 0.925 0.525 CB 1.376 41 residues pruned to eliminate duplicates Z: 8 3.207 1.748 -0.207 0.610 0.857 0.571 CB 0.919 8 residues pruned to eliminate duplicates Z: 13 14.147 1.983 0.658 0.752 0.917 0.833 CB 1.082 13 residues pruned to eliminate duplicates Z: 6 3.535 1.975 0.332 0.437 0.600 0.600 CB 1.070 Z: 8 9.699 1.819 0.313 0.673 1.000 0.571 CB 1.309 7 residues pruned to eliminate duplicates Z: 11 11.837 1.838 0.370 0.899 1.000 0.900 CA 1.062 11 residues pruned to eliminate duplicates Z: 19 21.313 2.075 0.733 0.528 0.944 0.667 CB 1.438 19 residues pruned to eliminate duplicates Z: 9 11.042 1.819 0.685 0.841 0.875 0.750 CA 1.086 9 residues pruned to eliminate duplicates Z: 12 21.156 1.913 0.952 0.905 1.000 0.636 CA 1.216 12 residues pruned to eliminate duplicates Z: 10 13.590 2.038 0.749 0.865 0.889 0.333 CB 1.048 10 residues pruned to eliminate duplicates Z: 9 11.817 1.737 0.323 0.693 1.000 0.750 CB 1.524 9 residues pruned to eliminate duplicates Z: 7 14.610 1.998 0.619 0.859 1.000 0.833 CA 1.357 7 residues pruned to eliminate duplicates Z: 9 5.737 1.789 0.280 0.468 0.750 0.500 CB 1.219 9 residues pruned to eliminate duplicates Z: 14 5.236 1.491 0.091 0.404 0.846 0.462 C 1.168 14 residues pruned to eliminate duplicates Z: 14 10.152 1.842 0.597 0.476 0.846 0.692 CB 1.160 15 residues pruned to eliminate duplicates Z: 10 10.584 1.644 0.820 0.570 0.889 0.778 N 1.240 Z: 9 9.720 1.810 0.341 0.886 0.875 0.750 CA 1.167 9 residues pruned to eliminate duplicates Z: 6 4.683 1.592 0.704 0.564 0.600 0.600 CA 1.209 Z: 6 2.113 1.640 -0.109 0.583 1.000 0.800 CB 0.597 6 residues pruned to eliminate duplicates Z: 8 10.998 1.948 0.363 0.887 1.000 1.000 CA 1.129 8 residues pruned to eliminate duplicates Z: 9 10.099 1.764 0.475 0.858 0.875 0.750 CA 1.155 9 residues pruned to eliminate duplicates Z: 11 14.564 1.978 0.432 0.877 0.900 0.500 CA 1.312 11 residues pruned to eliminate duplicates Z: 11 14.183 2.026 0.563 0.847 0.900 0.600 CB 1.168 11 residues pruned to eliminate duplicates Z: 15 9.897 1.801 0.644 0.432 0.929 0.429 CB 1.032 14 residues pruned to eliminate duplicates Z: 11 15.709 1.901 0.497 0.901 1.000 0.900 CA 1.245 11 residues pruned to eliminate duplicates Z: 23 27.222 1.973 0.670 0.680 1.000 0.636 CA 1.493 23 residues pruned to eliminate duplicates Z: 11 14.016 1.977 0.495 0.904 0.900 0.900 CA 1.187 11 residues pruned to eliminate duplicates Z: 67 36.635 2.023 0.647 0.525 0.939 0.561 CB 1.406 67 residues pruned to eliminate duplicates Z: 11 24.306 2.038 0.966 0.914 1.000 0.600 CA 1.357 11 residues pruned to eliminate duplicates Z: 13 20.596 1.977 0.969 0.494 1.000 0.667 CA 1.536 13 residues pruned to eliminate duplicates Z: 19 25.060 2.165 0.803 0.524 1.000 0.778 CB 1.477 19 residues pruned to eliminate duplicates Z: 8 14.729 1.999 0.577 0.876 1.000 0.857 CA 1.283 8 residues pruned to eliminate duplicates Z: 57 32.826 2.065 0.671 0.482 0.911 0.661 CB 1.421 57 residues pruned to eliminate duplicates Z: 44 30.323 2.028 0.724 0.515 0.953 0.698 CB 1.366 44 residues pruned to eliminate duplicates Z: 12 15.912 1.846 0.676 0.832 0.909 0.818 CA 1.281 12 residues pruned to eliminate duplicates Z: 9 7.352 1.687 0.217 0.705 0.875 0.500 C 1.201 9 residues pruned to eliminate duplicates Z: 7 5.331 1.879 -0.235 0.798 0.833 0.833 CB 1.401 7 residues pruned to eliminate duplicates Z: 9 2.042 1.385 0.111 0.257 0.750 0.375 N 0.827 Z: 7 4.772 1.734 -0.185 0.592 1.000 0.500 CB 1.262 7 residues pruned to eliminate duplicates Z: 24 15.982 1.947 0.553 0.470 0.826 0.478 CB 1.375 24 residues pruned to eliminate duplicates Z: 33 33.998 2.113 0.856 0.664 0.906 0.594 CB 1.452 33 residues pruned to eliminate duplicates Z: 6 2.736 1.343 0.391 0.460 0.800 0.400 CB 0.853 Z: 16 7.081 1.682 0.611 0.353 0.600 0.333 CB 1.318 16 residues pruned to eliminate duplicates Z: 9 19.105 2.216 0.698 0.571 1.000 0.875 CA 1.675 9 residues pruned to eliminate duplicates Z: 7 13.060 1.887 0.369 0.771 1.000 0.833 CB 1.624 8 residues pruned to eliminate duplicates Z: 7 5.512 1.870 -0.207 0.716 0.833 0.833 CB 1.498 7 residues pruned to eliminate duplicates Z: 23 12.217 1.701 0.690 0.465 0.818 0.591 CB 1.147 23 residues pruned to eliminate duplicates Z: 9 12.848 2.042 0.549 0.638 0.875 0.750 CB 1.442 9 residues pruned to eliminate duplicates Z: 19 21.598 2.056 0.667 0.586 0.889 0.667 CA 1.539 19 residues pruned to eliminate duplicates Z: 68 37.314 2.064 0.643 0.566 0.910 0.537 CB 1.385 68 residues pruned to eliminate duplicates Z: 16 19.486 2.039 0.660 0.614 0.867 0.800 CA 1.540 16 residues pruned to eliminate duplicates Z: 15 13.472 1.786 0.324 0.701 0.929 0.643 CB 1.365 19 residues pruned to eliminate duplicates Z: 9 5.746 1.576 0.525 0.363 0.750 0.375 CB 1.306 9 residues pruned to eliminate duplicates Z: 6 4.925 1.863 -0.347 0.818 1.000 1.000 CB 1.373 6 residues pruned to eliminate duplicates Z: 9 21.335 2.031 1.087 0.810 1.000 0.750 CB 1.358 9 residues pruned to eliminate duplicates Z: 30 25.432 2.023 0.795 0.553 0.966 0.655 CB 1.279 30 residues pruned to eliminate duplicates Z: 17 12.795 1.854 0.522 0.690 0.812 0.375 CA 1.173 17 residues pruned to eliminate duplicates Z: 22 19.801 2.028 0.521 0.575 0.952 0.714 CB 1.368 22 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.660 1.299 1.387 0.368 0.600 0.400 N 1.013 6 residues pruned to eliminate duplicates Z: 24 23.375 1.979 0.719 0.661 0.870 0.783 CA 1.420 24 residues pruned to eliminate duplicates Z: 18 15.437 1.926 0.500 0.561 0.941 0.647 CA 1.299 18 residues pruned to eliminate duplicates Z: 20 22.832 2.048 0.753 0.570 0.895 0.632 CA 1.523 20 residues pruned to eliminate duplicates Z: 20 21.773 2.061 0.744 0.579 0.895 0.632 CA 1.439 20 residues pruned to eliminate duplicates Z: 22 25.202 2.079 0.699 0.664 0.905 0.857 CA 1.478 22 residues pruned to eliminate duplicates Z: 18 15.004 1.968 0.524 0.557 0.882 0.706 CA 1.301 18 residues pruned to eliminate duplicates Z: 23 23.386 2.043 0.659 0.673 0.864 0.864 CA 1.453 23 residues pruned to eliminate duplicates Z: 22 29.940 2.085 0.806 0.692 0.952 0.810 CA 1.527 22 residues pruned to eliminate duplicates Z: 23 27.169 2.032 0.786 0.663 0.955 0.818 CA 1.438 23 residues pruned to eliminate duplicates Z: 23 25.438 2.027 0.681 0.666 0.955 0.727 CA 1.430 23 residues pruned to eliminate duplicates Z: 23 30.948 2.034 0.857 0.717 0.955 0.773 CA 1.504 22 residues pruned to eliminate duplicates Z: 8 20.506 1.955 1.136 0.903 1.000 0.429 CA 1.323 8 residues pruned to eliminate duplicates Z: 66 35.738 2.051 0.687 0.515 0.892 0.569 CB 1.414 66 residues pruned to eliminate duplicates Z: 14 14.022 1.806 0.633 0.739 0.846 0.462 CA 1.258 14 residues pruned to eliminate duplicates Z: 46 34.703 2.073 0.774 0.570 0.889 0.511 CB 1.479 46 residues pruned to eliminate duplicates Z: 14 19.503 1.951 0.928 0.774 0.846 0.308 CA 1.334 14 residues pruned to eliminate duplicates Z: 38 31.998 2.113 0.770 0.568 0.865 0.568 CB 1.522 38 residues pruned to eliminate duplicates Z: 13 17.966 1.910 0.753 0.824 0.917 0.333 CA 1.276 13 residues pruned to eliminate duplicates Z: 12 19.233 1.908 1.004 0.827 0.909 0.364 CA 1.257 12 residues pruned to eliminate duplicates Z: 14 15.536 1.900 0.965 0.706 0.769 0.538 CB 1.245 14 residues pruned to eliminate duplicates Z: 37 32.879 2.118 0.813 0.578 0.889 0.389 CB 1.489 37 residues pruned to eliminate duplicates Z: 23 27.726 2.101 0.919 0.656 0.909 0.545 CA 1.395 23 residues pruned to eliminate duplicates Z: 38 30.679 2.102 0.680 0.566 0.892 0.378 CB 1.502 38 residues pruned to eliminate duplicates Z: 21 24.701 2.094 0.832 0.674 0.850 0.650 CA 1.443 21 residues pruned to eliminate duplicates Z: 23 22.897 2.040 0.846 0.612 0.864 0.455 CA 1.349 23 residues pruned to eliminate duplicates Z: 67 40.380 2.102 0.690 0.540 0.924 0.621 CB 1.456 67 residues pruned to eliminate duplicates Z: 6 15.103 1.926 1.441 0.462 1.000 0.600 CA 1.494 6 residues pruned to eliminate duplicates Z: 37 32.314 2.117 0.743 0.553 0.917 0.417 CB 1.513 37 residues pruned to eliminate duplicates Z: 25 25.783 2.058 0.845 0.621 0.917 0.500 CB 1.349 25 residues pruned to eliminate duplicates Z: 65 34.359 2.073 0.608 0.512 0.891 0.578 CB 1.430 65 residues pruned to eliminate duplicates Z: 41 28.400 2.032 0.677 0.483 0.900 0.450 CB 1.490 41 residues pruned to eliminate duplicates Z: 67 39.422 2.101 0.651 0.543 0.924 0.561 CB 1.451 67 residues pruned to eliminate duplicates Z: 45 30.995 2.088 0.677 0.571 0.864 0.477 CB 1.443 45 residues pruned to eliminate duplicates Z: 67 41.873 2.105 0.768 0.562 0.894 0.621 CB 1.459 67 residues pruned to eliminate duplicates Z: 7 4.616 1.600 0.397 0.254 0.833 0.333 N 1.341 7 residues pruned to eliminate duplicates Z: 44 35.526 2.113 0.764 0.602 0.884 0.442 CB 1.492 44 residues pruned to eliminate duplicates Z: 43 28.306 2.089 0.634 0.551 0.833 0.405 CB 1.460 43 residues pruned to eliminate duplicates Z: 64 39.117 2.077 0.774 0.571 0.921 0.587 CB 1.356 64 residues pruned to eliminate duplicates Z: 39 25.510 1.982 0.596 0.554 0.868 0.447 CB 1.429 39 residues pruned to eliminate duplicates Z: 17 17.854 2.120 0.675 0.388 0.875 0.438 CA 1.617 17 residues pruned to eliminate duplicates Z: 67 41.021 2.110 0.734 0.542 0.909 0.500 CB 1.456 67 residues pruned to eliminate duplicates Z: 67 39.470 2.091 0.657 0.547 0.939 0.545 CB 1.426 67 residues pruned to eliminate duplicates Z: 46 30.179 2.061 0.747 0.556 0.844 0.400 CB 1.401 46 residues pruned to eliminate duplicates Z: 60 32.464 2.076 0.626 0.526 0.847 0.610 CB 1.440 60 residues pruned to eliminate duplicates Z: 27 15.943 1.924 0.666 0.458 0.769 0.500 CB 1.323 27 residues pruned to eliminate duplicates Z: 68 38.031 2.064 0.618 0.543 0.955 0.567 CB 1.397 68 residues pruned to eliminate duplicates Z: 46 32.076 2.037 0.728 0.567 0.911 0.489 CB 1.396 46 residues pruned to eliminate duplicates Z: 29 24.277 2.040 0.586 0.526 1.000 0.714 CB 1.382 29 residues pruned to eliminate duplicates Z: 47 27.804 1.994 0.577 0.496 0.913 0.587 CB 1.433 47 residues pruned to eliminate duplicates Z: 62 36.953 2.086 0.667 0.545 0.918 0.557 CB 1.419 62 residues pruned to eliminate duplicates Z: 29 26.808 2.038 0.809 0.607 0.893 0.821 CB 1.391 30 residues pruned to eliminate duplicates Z: 12 18.777 2.015 0.803 0.720 1.000 0.727 CB 1.277 12 residues pruned to eliminate duplicates Z: 19 19.893 2.179 0.519 0.550 0.944 0.833 CB 1.429 19 residues pruned to eliminate duplicates Z: 21 22.732 2.156 0.482 0.555 1.000 0.700 CB 1.508 21 residues pruned to eliminate duplicates Z: 18 29.623 2.185 0.882 0.639 1.000 0.882 CB 1.534 18 residues pruned to eliminate duplicates Z: 21 23.002 2.161 0.615 0.548 0.950 0.600 CB 1.480 21 residues pruned to eliminate duplicates Z: 21 27.472 2.179 0.758 0.592 1.000 0.750 CB 1.469 21 residues pruned to eliminate duplicates Z: 23 23.878 2.084 0.740 0.532 0.955 0.682 CB 1.426 23 residues pruned to eliminate duplicates Z: 21 27.012 2.176 0.729 0.585 1.000 0.700 CB 1.480 21 residues pruned to eliminate duplicates Z: 23 23.075 2.091 0.698 0.501 1.000 0.636 CB 1.384 23 residues pruned to eliminate duplicates Z: 16 25.950 2.222 0.832 0.569 1.000 0.733 CB 1.540 16 residues pruned to eliminate duplicates Z: 21 24.339 2.179 0.579 0.550 1.000 0.750 CB 1.506 21 residues pruned to eliminate duplicates Z: 21 27.417 2.179 0.742 0.565 1.000 0.700 CB 1.516 21 residues pruned to eliminate duplicates Z: 23 24.287 2.074 0.711 0.561 1.000 0.636 CB 1.376 23 residues pruned to eliminate duplicates Z: 22 30.353 2.124 0.993 0.570 1.000 0.762 CB 1.462 22 residues pruned to eliminate duplicates Z: 21 28.854 2.164 0.877 0.590 1.000 0.800 CB 1.456 20 residues pruned to eliminate duplicates Z: 7 4.766 1.493 0.732 0.240 0.833 0.333 CA 1.219 7 residues pruned to eliminate duplicates Z: 6 2.794 1.390 0.009 0.397 1.000 0.400 CA 0.994 5 residues pruned to eliminate duplicates Z: 6 4.997 1.418 0.668 0.426 1.000 0.600 CA 1.020 6 residues pruned to eliminate duplicates Z: 7 14.289 1.970 0.384 0.795 1.000 1.000 N 1.652 7 residues pruned to eliminate duplicates Z: 6 9.224 1.478 0.863 0.753 1.000 0.600 CA 1.196 7 residues pruned to eliminate duplicates Z: 6 4.415 1.649 0.458 0.217 1.000 1.000 CB 1.146 6 residues pruned to eliminate duplicates Z: 12 12.124 1.820 0.492 0.583 0.909 0.727 CA 1.367 12 residues pruned to eliminate duplicates Z: 14 9.945 1.837 0.331 0.520 0.846 0.692 CB 1.307 14 residues pruned to eliminate duplicates Z: 18 7.586 1.808 0.196 0.536 0.824 0.647 CB 0.997 18 residues pruned to eliminate duplicates Z: 19 11.697 1.800 0.623 0.379 0.833 0.444 CB 1.288 12 residues pruned to eliminate duplicates 102 residues left after pruning, divided into chains as follows: A: 21 B: 67 C: 14 CC for partial structure against native data = 37.45 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.446, Connect. = 0.712 for dens.mod. cycle 1 = 0.300, Contrast = 0.517, Connect. = 0.739 for dens.mod. cycle 2 = 0.300, Contrast = 0.620, Connect. = 0.773 for dens.mod. cycle 3 = 0.300, Contrast = 0.628, Connect. = 0.774 for dens.mod. cycle 4 = 0.300, Contrast = 0.639, Connect. = 0.777 for dens.mod. cycle 5 = 0.300, Contrast = 0.643, Connect. = 0.779 for dens.mod. cycle 6 = 0.300, Contrast = 0.650, Connect. = 0.780 for dens.mod. cycle 7 = 0.300, Contrast = 0.651, Connect. = 0.781 for dens.mod. cycle 8 = 0.300, Contrast = 0.654, Connect. = 0.781 for dens.mod. cycle 9 = 0.300, Contrast = 0.655, Connect. = 0.782 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 608 peaks > 0.5 sigma used to seed fragment search Space for about 161 unique residues taking solvent into account 126 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 14.535 2.194 0.578 0.902 1.000 0.778 CB 0.998 B: 21 15.989 2.082 0.410 0.431 0.850 0.650 CB 1.539 C: 28 23.906 2.096 0.744 0.575 0.889 0.519 CB 1.317 17 residues pruned to eliminate duplicates D: 10 11.872 2.130 0.378 0.858 1.000 0.778 CB 0.992 10 residues pruned to eliminate duplicates E: 36 27.179 2.081 0.831 0.503 0.800 0.429 CB 1.503 15 residues pruned to eliminate duplicates F: 43 27.778 2.100 0.587 0.539 0.857 0.548 CB 1.444 42 residues pruned to eliminate duplicates G: 28 27.401 2.114 0.860 0.639 0.852 0.519 CB 1.382 28 residues pruned to eliminate duplicates H: 10 14.785 2.185 0.612 0.898 1.000 1.000 CB 1.001 10 residues pruned to eliminate duplicates I: 30 30.598 2.078 0.782 0.579 0.897 0.690 CB 1.586 21 residues pruned to eliminate duplicates J: 11 15.778 2.104 0.597 0.876 1.000 0.800 CB 1.079 11 residues pruned to eliminate duplicates K: 37 29.790 2.120 0.727 0.554 0.861 0.556 CB 1.494 36 residues pruned to eliminate duplicates L: 7 3.043 1.611 0.010 0.511 0.667 0.500 CB 1.133 M: 37 32.063 2.131 0.844 0.542 0.861 0.444 CB 1.516 37 residues pruned to eliminate duplicates N: 10 13.575 1.898 0.891 0.581 0.778 0.667 CA 1.499 9 residues pruned to eliminate duplicates O: 15 17.165 2.074 0.579 0.518 0.857 0.786 CA 1.605 10 residues pruned to eliminate duplicates P: 13 10.063 1.844 0.381 0.508 0.917 0.750 CB 1.235 Q: 22 28.496 2.104 0.885 0.578 1.000 0.619 CB 1.454 22 residues pruned to eliminate duplicates R: 27 19.276 1.973 0.644 0.474 0.885 0.615 CB 1.353 27 residues pruned to eliminate duplicates S: 21 25.612 2.170 0.753 0.571 0.950 0.750 CB 1.479 21 residues pruned to eliminate duplicates T: 10 12.289 2.119 0.306 0.871 1.000 0.667 CB 1.079 10 residues pruned to eliminate duplicates U: 9 15.235 1.982 1.037 0.722 0.750 0.750 CA 1.456 9 residues pruned to eliminate duplicates V: 13 12.473 1.945 0.318 0.607 0.833 0.583 CB 1.522 W: 43 27.384 2.028 0.675 0.534 0.905 0.595 CB 1.330 43 residues pruned to eliminate duplicates X: 7 8.874 1.785 0.666 0.642 0.833 0.667 CB 1.280 7 residues pruned to eliminate duplicates Y: 9 11.817 1.927 0.577 0.679 0.875 0.750 CB 1.333 9 residues pruned to eliminate duplicates Z: 12 7.254 1.796 0.276 0.506 0.909 0.636 CB 1.044 12 residues pruned to eliminate duplicates Z: 8 13.434 1.931 0.501 0.763 1.000 0.714 CB 1.387 8 residues pruned to eliminate duplicates Z: 7 4.231 1.896 -0.349 0.770 0.833 0.833 CB 1.324 Z: 10 12.688 1.734 0.732 0.832 1.000 0.889 CA 1.057 Z: 36 25.088 2.079 0.649 0.431 0.857 0.571 CB 1.550 36 residues pruned to eliminate duplicates Z: 9 12.514 2.177 0.436 0.886 1.000 0.875 CB 1.022 9 residues pruned to eliminate duplicates Z: 7 11.532 1.860 0.831 0.772 0.833 0.833 CB 1.304 7 residues pruned to eliminate duplicates Z: 9 10.124 1.684 0.905 0.854 0.875 0.625 CA 0.942 9 residues pruned to eliminate duplicates Z: 7 13.954 2.039 0.822 0.635 0.833 0.667 CB 1.621 7 residues pruned to eliminate duplicates Z: 8 3.853 1.601 -0.199 0.698 1.000 0.857 CB 0.948 Z: 10 16.318 1.940 0.665 0.866 1.000 0.444 CA 1.233 11 residues pruned to eliminate duplicates Z: 23 20.342 1.956 0.615 0.632 0.864 0.773 CA 1.405 25 residues pruned to eliminate duplicates Z: 9 6.388 1.817 0.561 0.489 0.750 0.375 CB 1.074 9 residues pruned to eliminate duplicates Z: 11 13.679 1.800 0.501 0.915 1.000 0.900 CA 1.132 11 residues pruned to eliminate duplicates Z: 13 9.773 1.819 0.414 0.542 0.917 0.583 CB 1.148 13 residues pruned to eliminate duplicates Z: 13 4.508 1.632 0.084 0.233 0.833 0.250 CB 1.204 20 residues pruned to eliminate duplicates Z: 6 15.635 2.040 0.773 0.758 1.000 1.000 CB 1.537 6 residues pruned to eliminate duplicates Z: 13 9.466 1.772 0.289 0.541 1.000 0.750 CB 1.149 13 residues pruned to eliminate duplicates Z: 7 3.744 1.523 0.448 0.365 0.667 0.500 O 1.202 Z: 22 20.887 2.019 0.615 0.616 0.857 0.667 CA 1.462 22 residues pruned to eliminate duplicates Z: 8 4.518 1.602 0.525 0.454 0.857 0.429 CB 0.855 Z: 12 12.715 1.891 0.380 0.590 1.000 0.455 CB 1.348 13 residues pruned to eliminate duplicates Z: 8 13.521 1.856 0.934 0.856 1.000 0.571 CA 1.050 8 residues pruned to eliminate duplicates Z: 7 8.197 1.394 0.553 0.859 1.000 1.000 CB 1.138 Z: 10 19.638 1.947 0.791 0.928 1.000 0.778 CA 1.315 10 residues pruned to eliminate duplicates Z: 9 13.777 1.960 0.646 0.855 0.875 0.875 CA 1.273 9 residues pruned to eliminate duplicates Z: 8 13.597 2.020 0.506 0.853 1.000 0.857 CA 1.249 8 residues pruned to eliminate duplicates Z: 9 12.385 2.150 0.473 0.886 1.000 0.750 CB 0.997 9 residues pruned to eliminate duplicates Z: 9 15.137 1.962 0.723 0.872 0.875 0.500 CA 1.318 9 residues pruned to eliminate duplicates Z: 8 10.858 1.850 0.290 0.788 0.857 0.714 CA 1.558 8 residues pruned to eliminate duplicates Z: 9 16.913 1.908 0.874 0.888 1.000 0.625 CA 1.205 9 residues pruned to eliminate duplicates Z: 9 5.001 1.317 0.627 0.375 0.875 0.375 CB 1.078 Z: 10 17.069 1.948 0.867 0.887 1.000 0.333 CB 1.129 9 residues pruned to eliminate duplicates Z: 8 4.426 1.809 0.082 0.401 0.714 0.286 CB 1.328 6 residues pruned to eliminate duplicates Z: 10 4.431 1.652 -0.029 0.559 0.778 0.556 CB 1.118 8 residues pruned to eliminate duplicates Z: 8 7.578 1.804 1.033 0.614 0.714 0.571 CB 0.981 7 residues pruned to eliminate duplicates Z: 8 3.875 1.621 0.410 0.459 0.571 0.429 CB 1.169 3 residues pruned to eliminate duplicates Z: 8 16.333 2.222 0.658 0.885 1.000 0.714 CB 1.210 8 residues pruned to eliminate duplicates Z: 7 8.954 1.777 -0.040 0.883 1.000 1.000 CB 1.549 9 residues pruned to eliminate duplicates Z: 11 17.039 1.955 0.674 0.902 1.000 0.500 CA 1.174 11 residues pruned to eliminate duplicates Z: 9 4.009 1.354 0.364 0.482 0.750 0.375 CB 1.042 9 residues pruned to eliminate duplicates Z: 11 17.861 1.966 0.583 0.900 1.000 0.600 CB 1.297 11 residues pruned to eliminate duplicates Z: 15 16.483 1.850 0.714 0.668 0.857 0.786 CA 1.387 15 residues pruned to eliminate duplicates Z: 16 18.693 2.098 0.604 0.530 0.933 0.667 CB 1.492 16 residues pruned to eliminate duplicates Z: 15 8.357 1.745 0.393 0.508 0.857 0.429 CB 1.063 15 residues pruned to eliminate duplicates Z: 40 25.548 2.071 0.569 0.452 0.923 0.692 CB 1.433 40 residues pruned to eliminate duplicates Z: 24 22.679 1.925 0.811 0.676 0.870 0.652 CA 1.327 24 residues pruned to eliminate duplicates Z: 14 5.175 1.538 0.243 0.377 0.846 0.615 CB 1.012 12 residues pruned to eliminate duplicates Z: 8 4.983 1.667 -0.156 0.680 0.857 0.714 C 1.323 8 residues pruned to eliminate duplicates Z: 9 9.569 1.693 0.744 0.747 0.875 0.750 N 1.051 9 residues pruned to eliminate duplicates Z: 31 18.847 1.954 0.595 0.493 0.833 0.667 CA 1.334 31 residues pruned to eliminate duplicates Z: 6 3.106 1.285 0.148 0.695 1.000 0.400 CB 0.788 Z: 12 14.876 1.782 0.654 0.843 1.000 0.636 CB 1.133 12 residues pruned to eliminate duplicates Z: 6 6.421 1.591 1.083 0.433 0.800 0.400 CB 1.160 Z: 9 3.345 1.678 0.003 0.529 0.750 0.750 CB 0.910 9 residues pruned to eliminate duplicates Z: 22 20.241 2.033 0.610 0.491 0.857 0.571 CB 1.589 22 residues pruned to eliminate duplicates 7 1.617 1.478 0.179 0.439 0.667 0.333 CB 0.605 ? Z: 10 7.035 1.490 0.557 0.612 0.778 0.667 CB 1.169 8 residues pruned to eliminate duplicates Z: 6 3.452 1.354 0.198 0.398 1.000 0.400 CB 1.060 Z: 7 11.720 1.910 0.388 0.739 1.000 0.833 N 1.457 7 residues pruned to eliminate duplicates Z: 19 13.771 1.906 0.677 0.646 0.833 0.500 CB 1.063 19 residues pruned to eliminate duplicates Z: 15 10.494 1.740 0.648 0.410 0.929 0.571 CB 1.158 15 residues pruned to eliminate duplicates Z: 8 12.303 1.900 0.589 0.858 1.000 0.714 CB 1.134 8 residues pruned to eliminate duplicates Z: 9 17.999 1.965 0.869 0.909 1.000 0.875 CA 1.230 9 residues pruned to eliminate duplicates Z: 6 9.715 2.026 0.225 0.702 1.000 0.600 CB 1.457 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 23 26.203 2.074 0.763 0.681 0.864 0.636 CA 1.498 23 residues pruned to eliminate duplicates Z: 39 30.610 2.080 0.562 0.537 0.947 0.632 CB 1.556 39 residues pruned to eliminate duplicates Z: 9 17.162 2.021 0.680 0.718 0.875 0.625 CA 1.677 9 residues pruned to eliminate duplicates Z: 9 14.131 2.006 0.945 0.722 0.750 0.625 CA 1.396 9 residues pruned to eliminate duplicates Z: 16 20.917 2.137 0.744 0.617 0.867 0.667 CA 1.497 16 residues pruned to eliminate duplicates Z: 43 35.549 2.126 0.664 0.599 0.905 0.643 CB 1.560 43 residues pruned to eliminate duplicates Z: 20 19.450 1.997 0.545 0.666 0.895 0.632 CA 1.387 20 residues pruned to eliminate duplicates Z: 17 17.078 2.043 0.592 0.519 0.812 0.688 CA 1.585 17 residues pruned to eliminate duplicates Z: 21 23.797 2.102 0.660 0.667 0.900 0.750 CA 1.451 21 residues pruned to eliminate duplicates Z: 23 24.767 2.047 0.736 0.658 0.864 0.636 CA 1.486 23 residues pruned to eliminate duplicates Z: 17 18.476 2.030 0.552 0.523 0.875 0.625 CB 1.639 17 residues pruned to eliminate duplicates Z: 23 22.680 2.026 0.723 0.612 0.864 0.591 CA 1.442 23 residues pruned to eliminate duplicates Z: 17 13.809 1.933 0.558 0.566 0.812 0.500 CA 1.323 17 residues pruned to eliminate duplicates Z: 23 21.183 1.997 0.665 0.609 0.864 0.636 CA 1.418 23 residues pruned to eliminate duplicates Z: 24 20.451 1.970 0.613 0.556 0.913 0.739 CA 1.392 30 residues pruned to eliminate duplicates Z: 9 18.144 1.989 0.778 0.898 1.000 0.750 CA 1.297 9 residues pruned to eliminate duplicates Z: 9 11.852 1.867 0.706 0.828 0.875 0.750 CA 1.132 9 residues pruned to eliminate duplicates Z: 7 4.120 1.496 0.628 0.236 0.833 0.333 CA 1.125 7 residues pruned to eliminate duplicates Z: 24 22.934 1.988 0.723 0.607 0.870 0.609 CA 1.450 24 residues pruned to eliminate duplicates Z: 11 15.455 1.966 0.544 0.906 0.900 0.800 CA 1.272 11 residues pruned to eliminate duplicates Z: 12 13.985 1.857 0.735 0.856 0.818 0.636 CA 1.179 12 residues pruned to eliminate duplicates Z: 65 38.221 2.072 0.693 0.530 0.922 0.609 CB 1.434 65 residues pruned to eliminate duplicates Z: 12 17.598 1.921 0.816 0.830 0.909 0.364 CA 1.258 12 residues pruned to eliminate duplicates Z: 11 20.064 1.985 0.913 0.918 0.900 0.400 CA 1.309 11 residues pruned to eliminate duplicates Z: 11 20.168 1.968 1.041 0.901 0.900 0.500 CB 1.259 11 residues pruned to eliminate duplicates Z: 36 31.458 2.113 0.812 0.519 0.886 0.486 CB 1.539 36 residues pruned to eliminate duplicates Z: 35 31.607 2.129 0.773 0.520 0.912 0.412 CB 1.544 35 residues pruned to eliminate duplicates Z: 36 29.037 2.122 0.727 0.544 0.886 0.457 CB 1.448 36 residues pruned to eliminate duplicates Z: 40 28.852 2.101 0.773 0.524 0.846 0.385 CB 1.431 40 residues pruned to eliminate duplicates Z: 13 13.760 1.927 0.550 0.742 0.833 0.167 CB 1.285 13 residues pruned to eliminate duplicates Z: 6 5.458 1.759 0.539 0.363 1.000 0.400 CB 1.044 6 residues pruned to eliminate duplicates Z: 45 28.889 2.075 0.644 0.553 0.864 0.523 CB 1.405 45 residues pruned to eliminate duplicates Z: 6 14.083 1.866 1.528 0.493 1.000 0.800 CB 1.345 6 residues pruned to eliminate duplicates Z: 36 25.967 2.107 0.640 0.522 0.857 0.514 CB 1.450 36 residues pruned to eliminate duplicates Z: 39 28.677 2.140 0.622 0.523 0.895 0.447 CB 1.464 39 residues pruned to eliminate duplicates Z: 33 25.635 1.980 0.759 0.452 0.938 0.562 CB 1.457 33 residues pruned to eliminate duplicates Z: 33 24.290 2.054 0.766 0.383 0.906 0.469 CB 1.479 33 residues pruned to eliminate duplicates Z: 37 29.035 2.142 0.649 0.538 0.889 0.444 CB 1.485 37 residues pruned to eliminate duplicates Z: 45 31.748 2.085 0.725 0.555 0.886 0.523 CB 1.424 45 residues pruned to eliminate duplicates Z: 39 27.781 2.079 0.603 0.566 0.868 0.474 CB 1.460 39 residues pruned to eliminate duplicates Z: 39 30.825 2.103 0.798 0.535 0.868 0.526 CB 1.471 39 residues pruned to eliminate duplicates Z: 39 30.814 2.094 0.724 0.549 0.895 0.526 CB 1.476 39 residues pruned to eliminate duplicates Z: 38 29.280 2.068 0.625 0.551 0.919 0.459 CB 1.483 38 residues pruned to eliminate duplicates Z: 31 24.896 2.112 0.735 0.471 0.867 0.500 CB 1.474 31 residues pruned to eliminate duplicates Z: 39 29.415 2.115 0.771 0.554 0.868 0.474 CB 1.392 39 residues pruned to eliminate duplicates Z: 23 20.549 2.125 0.679 0.450 0.864 0.727 CB 1.496 23 residues pruned to eliminate duplicates Z: 38 32.125 2.108 0.702 0.583 0.919 0.459 CB 1.479 38 residues pruned to eliminate duplicates Z: 40 28.021 2.065 0.709 0.476 0.872 0.564 CB 1.493 40 residues pruned to eliminate duplicates Z: 44 34.165 2.121 0.799 0.574 0.884 0.512 CB 1.439 44 residues pruned to eliminate duplicates Z: 39 33.984 2.109 0.730 0.578 0.947 0.526 CB 1.479 39 residues pruned to eliminate duplicates Z: 49 39.216 2.185 0.824 0.501 0.917 0.688 CB 1.547 43 residues pruned to eliminate duplicates Z: 7 5.996 1.626 1.006 0.316 0.667 0.167 C 1.380 7 residues pruned to eliminate duplicates Z: 37 32.338 2.124 0.896 0.600 0.861 0.528 CB 1.413 37 residues pruned to eliminate duplicates Z: 13 7.539 1.801 0.536 0.421 0.667 0.417 CB 1.281 13 residues pruned to eliminate duplicates Z: 42 30.758 2.114 0.681 0.502 0.927 0.683 CB 1.456 22 residues pruned to eliminate duplicates Z: 6 4.440 1.525 0.693 0.431 0.800 0.400 CA 1.032 6 residues pruned to eliminate duplicates Z: 44 32.444 2.082 0.739 0.560 0.907 0.581 CB 1.421 44 residues pruned to eliminate duplicates Z: 11 5.456 1.625 0.528 0.454 0.700 0.400 CB 1.041 11 residues pruned to eliminate duplicates Z: 14 10.492 1.784 0.691 0.453 0.846 0.615 CB 1.196 14 residues pruned to eliminate duplicates Z: 9 5.725 1.641 0.308 0.590 0.750 0.500 CB 1.153 9 residues pruned to eliminate duplicates Z: 43 32.924 2.121 0.642 0.522 0.952 0.667 CB 1.499 41 residues pruned to eliminate duplicates Z: 10 15.757 2.175 0.356 0.758 1.000 1.000 CB 1.415 10 residues pruned to eliminate duplicates Z: 20 25.135 2.246 0.519 0.638 1.000 0.947 CB 1.485 20 residues pruned to eliminate duplicates Z: 21 22.618 2.170 0.511 0.537 1.000 0.650 CB 1.488 21 residues pruned to eliminate duplicates Z: 18 24.085 2.203 0.633 0.565 1.000 0.882 CA 1.524 18 residues pruned to eliminate duplicates Z: 18 24.615 2.253 0.703 0.544 0.941 0.824 CB 1.584 18 residues pruned to eliminate duplicates Z: 19 22.049 2.112 0.611 0.549 0.944 0.667 CB 1.542 19 residues pruned to eliminate duplicates Z: 18 23.533 2.210 0.758 0.541 1.000 0.765 CB 1.411 18 residues pruned to eliminate duplicates Z: 18 24.298 2.214 0.743 0.552 0.941 0.706 CB 1.543 18 residues pruned to eliminate duplicates Z: 17 31.063 2.264 0.976 0.621 1.000 0.750 CB 1.548 17 residues pruned to eliminate duplicates Z: 62 40.868 2.090 0.829 0.592 0.918 0.607 CB 1.365 62 residues pruned to eliminate duplicates Z: 18 27.250 2.218 0.854 0.626 1.000 0.824 CB 1.427 18 residues pruned to eliminate duplicates Z: 22 26.232 2.141 0.793 0.542 1.000 0.619 CB 1.431 22 residues pruned to eliminate duplicates Z: 66 31.534 2.007 0.765 0.496 0.815 0.523 CB 1.360 66 residues pruned to eliminate duplicates Z: 19 20.206 2.172 0.624 0.571 0.944 0.778 CB 1.335 19 residues pruned to eliminate duplicates Z: 22 27.851 2.127 0.869 0.613 0.952 0.810 CB 1.442 22 residues pruned to eliminate duplicates Z: 20 28.237 2.249 0.706 0.605 1.000 0.684 CB 1.529 20 residues pruned to eliminate duplicates Z: 30 23.252 2.053 0.572 0.569 0.931 0.655 CB 1.344 30 residues pruned to eliminate duplicates Z: 20 29.879 2.237 0.755 0.651 1.000 0.684 CB 1.517 20 residues pruned to eliminate duplicates Z: 20 21.527 2.144 0.541 0.555 0.947 0.632 CB 1.495 20 residues pruned to eliminate duplicates Z: 21 28.453 2.198 0.786 0.574 1.000 0.700 CB 1.508 21 residues pruned to eliminate duplicates Z: 36 24.246 1.898 0.556 0.567 1.000 0.629 CB 1.300 54 residues pruned to eliminate duplicates Z: 7 3.870 1.314 0.568 0.561 0.833 0.333 CA 0.867 7 residues pruned to eliminate duplicates Z: 12 12.239 1.918 0.509 0.580 0.909 0.636 CB 1.299 12 residues pruned to eliminate duplicates Z: 14 11.408 1.791 0.308 0.539 1.000 0.615 CB 1.300 14 residues pruned to eliminate duplicates Z: 13 11.458 1.820 0.400 0.585 1.000 0.750 CB 1.197 13 residues pruned to eliminate duplicates Z: 13 13.168 1.910 0.354 0.586 1.000 0.500 CB 1.353 13 residues pruned to eliminate duplicates Z: 13 9.430 1.811 0.366 0.540 0.917 0.583 CB 1.154 13 residues pruned to eliminate duplicates Z: 13 10.094 1.801 0.498 0.436 1.000 0.500 CB 1.153 13 residues pruned to eliminate duplicates Z: 11 13.027 1.957 0.556 0.538 1.000 0.600 CB 1.304 11 residues pruned to eliminate duplicates Z: 13 10.715 1.822 0.392 0.612 0.917 0.417 CB 1.197 13 residues pruned to eliminate duplicates Z: 15 8.994 1.772 0.560 0.455 0.786 0.571 CB 1.159 15 residues pruned to eliminate duplicates Z: 20 12.305 1.772 0.571 0.461 0.895 0.632 CB 1.180 20 residues pruned to eliminate duplicates 84 residues left after pruning, divided into chains as follows: A: 7 B: 12 C: 49 D: 16 CC for partial structure against native data = 28.69 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.492, Connect. = 0.704 for dens.mod. cycle 1 = 0.300, Contrast = 0.577, Connect. = 0.737 for dens.mod. cycle 2 = 0.300, Contrast = 0.661, Connect. = 0.771 for dens.mod. cycle 3 = 0.300, Contrast = 0.661, Connect. = 0.771 for dens.mod. cycle 4 = 0.300, Contrast = 0.666, Connect. = 0.775 for dens.mod. cycle 5 = 0.300, Contrast = 0.665, Connect. = 0.776 for dens.mod. cycle 6 = 0.300, Contrast = 0.666, Connect. = 0.777 for dens.mod. cycle 7 = 0.300, Contrast = 0.665, Connect. = 0.779 for dens.mod. cycle 8 = 0.300, Contrast = 0.666, Connect. = 0.779 for dens.mod. cycle 9 = 0.300, Contrast = 0.666, Connect. = 0.781 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 619 peaks > 0.5 sigma used to seed fragment search Space for about 161 unique residues taking solvent into account 124 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 12.670 2.123 0.466 0.794 0.900 0.700 CB 1.106 B: 28 25.865 2.139 0.681 0.577 0.926 0.630 CB 1.388 11 residues pruned to eliminate duplicates C: 15 18.381 2.278 0.572 0.446 0.857 0.500 CA 1.692 D: 11 17.108 2.140 0.470 0.837 1.000 0.800 CB 1.287 11 residues pruned to eliminate duplicates E: 49 33.502 2.213 0.697 0.507 0.833 0.604 CB 1.534 34 residues pruned to eliminate duplicates F: 12 16.037 1.941 0.561 0.876 1.000 0.818 CB 1.160 12 residues pruned to eliminate duplicates G: 13 10.335 2.175 -0.099 0.709 1.000 0.667 CB 1.260 13 residues pruned to eliminate duplicates H: 11 14.952 2.100 0.664 0.826 0.900 0.500 CB 1.134 11 residues pruned to eliminate duplicates I: 42 36.168 2.261 0.658 0.485 0.951 0.610 CB 1.607 42 residues pruned to eliminate duplicates J: 10 15.010 2.197 0.203 0.883 0.889 0.889 CB 1.540 10 residues pruned to eliminate duplicates K: 16 10.704 1.871 0.501 0.488 0.933 0.467 CB 1.068 L: 49 35.547 2.264 0.606 0.488 0.896 0.583 CB 1.594 50 residues pruned to eliminate duplicates M: 9 9.481 1.766 0.333 0.551 0.875 0.250 C 1.547 N: 12 12.109 1.931 0.336 0.556 0.909 0.545 CA 1.474 12 residues pruned to eliminate duplicates O: 15 10.913 1.831 0.335 0.471 0.929 0.500 CA 1.324 17 residues pruned to eliminate duplicates P: 31 24.217 2.144 0.620 0.390 0.900 0.567 CB 1.589 31 residues pruned to eliminate duplicates Q: 6 12.135 1.895 0.413 0.843 1.000 1.000 CB 1.509 R: 32 24.202 2.179 0.590 0.442 0.871 0.581 CB 1.530 32 residues pruned to eliminate duplicates S: 10 12.674 2.259 0.281 0.876 1.000 0.333 CB 1.061 10 residues pruned to eliminate duplicates T: 9 5.510 1.735 0.217 0.380 0.750 0.500 N 1.398 U: 11 12.660 2.177 0.229 0.763 0.900 0.700 CB 1.316 11 residues pruned to eliminate duplicates V: 7 6.437 1.945 -0.358 0.810 1.000 0.667 CB 1.606 W: 39 24.789 2.089 0.599 0.475 0.868 0.658 CB 1.421 30 residues pruned to eliminate duplicates X: 22 13.172 1.932 0.522 0.381 0.762 0.476 CB 1.457 22 residues pruned to eliminate duplicates Y: 27 23.934 2.163 0.611 0.446 0.846 0.462 CB 1.682 27 residues pruned to eliminate duplicates Z: 15 11.318 1.887 0.238 0.516 0.929 0.500 CA 1.373 14 residues pruned to eliminate duplicates Z: 16 13.351 1.836 0.421 0.497 1.000 0.533 CB 1.326 14 residues pruned to eliminate duplicates Z: 8 11.070 1.621 1.105 0.682 0.857 0.714 N 1.210 Z: 7 11.777 1.977 0.341 0.725 1.000 0.667 CB 1.481 7 residues pruned to eliminate duplicates Z: 8 4.511 1.806 -0.174 0.507 0.857 0.571 CB 1.325 6 residues pruned to eliminate duplicates Z: 8 6.771 1.690 0.638 0.636 0.714 0.714 CB 1.139 8 residues pruned to eliminate duplicates Z: 20 20.504 2.227 0.431 0.654 0.947 0.842 CB 1.351 20 residues pruned to eliminate duplicates Z: 10 19.766 1.894 0.944 0.903 1.000 0.556 CB 1.276 Z: 20 25.187 2.225 0.466 0.611 1.000 0.684 CB 1.594 20 residues pruned to eliminate duplicates Z: 51 31.150 2.164 0.473 0.497 0.900 0.640 CB 1.540 51 residues pruned to eliminate duplicates Z: 6 9.602 1.903 0.630 0.587 0.800 0.600 N 1.592 Z: 17 12.392 1.851 0.429 0.608 0.875 0.562 CB 1.208 19 residues pruned to eliminate duplicates Z: 24 11.138 1.774 0.364 0.481 0.870 0.435 CB 1.125 13 residues pruned to eliminate duplicates Z: 14 12.275 1.909 0.385 0.546 1.000 0.615 CB 1.231 14 residues pruned to eliminate duplicates Z: 11 18.771 2.089 0.616 0.865 0.900 0.600 CB 1.432 11 residues pruned to eliminate duplicates Z: 16 19.761 2.151 0.455 0.655 1.000 0.733 CB 1.412 24 residues pruned to eliminate duplicates Z: 15 11.399 1.962 0.255 0.578 0.857 0.643 CB 1.339 15 residues pruned to eliminate duplicates Z: 11 18.384 1.776 0.957 0.899 1.000 0.700 CA 1.196 10 residues pruned to eliminate duplicates Z: 10 9.295 1.574 1.055 0.585 0.778 0.667 CA 1.135 9 residues pruned to eliminate duplicates Z: 7 6.312 1.680 0.547 0.540 0.833 0.833 CB 1.143 7 residues pruned to eliminate duplicates Z: 26 16.290 2.063 0.345 0.465 0.920 0.640 CB 1.323 25 residues pruned to eliminate duplicates Z: 7 11.492 1.967 0.549 0.614 0.833 0.500 C 1.658 7 residues pruned to eliminate duplicates Z: 11 12.860 1.976 0.534 0.565 0.900 0.700 CB 1.400 11 residues pruned to eliminate duplicates Z: 10 8.677 1.624 0.212 0.602 1.000 0.667 CA 1.333 Z: 11 16.474 1.859 0.599 0.919 1.000 0.800 CA 1.235 10 residues pruned to eliminate duplicates Z: 49 36.392 2.208 0.767 0.483 0.896 0.667 CB 1.528 49 residues pruned to eliminate duplicates 6 0.923 1.690 -0.276 0.100 0.600 0.200 N 0.936 ? Z: 8 7.412 1.749 0.187 0.619 1.000 0.714 CB 1.206 8 residues pruned to eliminate duplicates Z: 11 6.966 1.719 0.552 0.481 0.800 0.700 CA 1.052 Z: 9 9.015 1.559 0.792 0.666 0.875 0.750 CA 1.119 9 residues pruned to eliminate duplicates Z: 10 5.382 1.533 0.036 0.458 0.889 0.556 CB 1.327 10 residues pruned to eliminate duplicates Z: 9 7.041 1.662 0.881 0.421 0.750 0.625 CA 1.152 7 residues pruned to eliminate duplicates Z: 8 9.663 1.688 0.811 0.838 0.857 0.857 CB 1.042 3 residues pruned to eliminate duplicates Z: 7 3.835 1.764 -0.316 0.593 1.000 0.667 CB 1.188 7 residues pruned to eliminate duplicates Z: 9 4.246 1.497 0.714 0.310 0.625 0.625 CB 1.156 9 residues pruned to eliminate duplicates Z: 53 36.801 2.174 0.691 0.505 0.904 0.615 CB 1.528 19 residues pruned to eliminate duplicates Z: 11 15.666 1.871 0.611 0.874 1.000 0.700 CA 1.196 11 residues pruned to eliminate duplicates Z: 12 10.793 1.784 0.431 0.589 0.909 0.636 CB 1.288 12 residues pruned to eliminate duplicates Z: 12 16.168 1.878 0.971 0.516 0.909 0.727 CB 1.425 12 residues pruned to eliminate duplicates Z: 10 11.780 1.701 0.675 0.854 1.000 0.667 CB 1.017 10 residues pruned to eliminate duplicates Z: 15 12.294 1.834 0.632 0.453 0.857 0.500 CB 1.343 15 residues pruned to eliminate duplicates Z: 17 17.934 2.004 0.829 0.463 0.875 0.750 CB 1.451 17 residues pruned to eliminate duplicates Z: 27 19.205 1.986 0.523 0.523 0.885 0.538 CB 1.376 27 residues pruned to eliminate duplicates Z: 11 5.807 1.664 0.359 0.418 0.800 0.600 CB 1.105 11 residues pruned to eliminate duplicates Z: 8 5.908 1.858 -0.327 0.792 1.000 0.714 CB 1.383 10 residues pruned to eliminate duplicates Z: 6 10.294 1.842 0.750 0.816 1.000 0.600 CA 1.086 6 residues pruned to eliminate duplicates Z: 10 13.806 1.817 0.522 0.894 1.000 0.889 CA 1.194 10 residues pruned to eliminate duplicates Z: 11 4.135 1.453 0.641 0.340 0.700 0.300 CB 0.932 11 residues pruned to eliminate duplicates Z: 7 4.320 1.586 0.848 0.587 0.833 0.667 CB 0.664 7 residues pruned to eliminate duplicates Z: 10 6.563 1.925 0.113 0.373 0.889 0.556 CB 1.315 10 residues pruned to eliminate duplicates Z: 7 14.103 1.823 0.566 0.789 1.000 1.000 CB 1.564 6 residues pruned to eliminate duplicates Z: 6 5.051 1.728 0.097 0.639 1.000 0.800 CA 1.046 5 residues pruned to eliminate duplicates Z: 11 17.036 1.872 0.626 0.914 1.000 0.800 CA 1.252 11 residues pruned to eliminate duplicates Z: 10 19.200 2.301 0.435 0.650 1.000 0.889 CB 1.685 10 residues pruned to eliminate duplicates Z: 8 6.536 1.781 0.285 0.517 0.857 0.714 CA 1.238 8 residues pruned to eliminate duplicates Z: 8 6.964 1.629 0.735 0.870 0.857 0.571 CB 0.793 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 2.411 1.250 0.428 0.396 0.833 0.500 O 0.739 7 residues pruned to eliminate duplicates Z: 7 11.677 1.814 0.321 0.766 1.000 1.000 O 1.572 7 residues pruned to eliminate duplicates Z: 6 3.694 1.773 -0.096 0.612 0.800 0.800 CB 1.159 6 residues pruned to eliminate duplicates Z: 38 29.779 2.108 0.654 0.538 0.892 0.514 CA 1.516 51 residues pruned to eliminate duplicates Z: 14 11.643 1.757 0.697 0.735 0.769 0.769 CA 1.140 Z: 7 9.581 1.576 0.917 0.836 1.000 0.667 CA 0.969 7 residues pruned to eliminate duplicates Z: 10 16.492 1.888 1.045 0.822 0.889 0.667 CB 1.212 14 residues pruned to eliminate duplicates Z: 9 18.841 1.877 0.931 0.874 1.000 0.500 CA 1.337 8 residues pruned to eliminate duplicates Z: 9 20.012 1.790 1.234 0.890 1.000 0.500 CB 1.273 9 residues pruned to eliminate duplicates Z: 7 13.669 1.872 0.757 0.876 1.000 0.333 CB 1.233 7 residues pruned to eliminate duplicates Z: 10 15.282 1.851 1.115 0.891 0.889 0.444 CB 1.052 10 residues pruned to eliminate duplicates Z: 9 15.561 1.816 1.011 0.794 0.875 0.375 CA 1.331 9 residues pruned to eliminate duplicates Z: 39 21.260 2.082 0.517 0.429 0.816 0.474 CB 1.441 50 residues pruned to eliminate duplicates Z: 23 20.465 2.145 0.570 0.489 0.818 0.636 CB 1.601 23 residues pruned to eliminate duplicates Z: 49 28.319 2.187 0.511 0.508 0.854 0.688 CB 1.437 33 residues pruned to eliminate duplicates Z: 12 15.651 2.049 0.422 0.699 0.909 0.455 CB 1.486 12 residues pruned to eliminate duplicates Z: 20 28.233 2.244 0.637 0.624 1.000 0.632 CB 1.569 20 residues pruned to eliminate duplicates Z: 20 27.858 2.241 0.612 0.638 1.000 0.789 CB 1.554 20 residues pruned to eliminate duplicates Z: 22 15.367 2.150 0.433 0.490 0.857 0.667 CB 1.283 22 residues pruned to eliminate duplicates Z: 20 31.387 2.248 0.788 0.623 1.000 0.842 CB 1.596 20 residues pruned to eliminate duplicates Z: 20 24.375 2.206 0.648 0.546 1.000 0.684 CB 1.471 20 residues pruned to eliminate duplicates Z: 20 25.723 2.229 0.694 0.557 1.000 0.579 CB 1.478 20 residues pruned to eliminate duplicates Z: 15 22.214 2.307 0.637 0.552 1.000 0.643 CB 1.495 Z: 10 18.784 2.312 0.555 0.915 1.000 0.889 CB 1.231 25 residues pruned to eliminate duplicates Z: 21 18.510 2.193 0.340 0.477 0.950 0.600 CB 1.517 21 residues pruned to eliminate duplicates Z: 28 20.896 2.139 0.494 0.475 0.889 0.444 CB 1.452 28 residues pruned to eliminate duplicates Z: 21 22.869 2.240 0.519 0.540 0.950 0.650 CB 1.521 21 residues pruned to eliminate duplicates Z: 21 27.619 2.177 0.659 0.571 1.000 0.700 CB 1.597 21 residues pruned to eliminate duplicates Z: 26 22.367 2.077 0.616 0.520 0.960 0.480 CB 1.361 26 residues pruned to eliminate duplicates Z: 21 24.859 2.216 0.563 0.577 0.950 0.700 CB 1.569 21 residues pruned to eliminate duplicates Z: 20 25.283 2.244 0.501 0.617 1.000 0.737 CB 1.541 20 residues pruned to eliminate duplicates Z: 43 36.242 2.251 0.730 0.464 0.929 0.667 CB 1.605 43 residues pruned to eliminate duplicates Z: 50 34.559 2.226 0.662 0.466 0.898 0.633 CB 1.539 50 residues pruned to eliminate duplicates Z: 6 3.371 1.401 1.046 0.231 0.800 0.400 N 0.899 Z: 7 7.267 1.805 0.241 0.509 1.000 0.500 CA 1.313 Z: 7 4.763 1.746 0.279 0.269 0.833 0.167 O 1.358 Z: 6 2.835 1.644 0.661 0.280 0.800 0.600 N 0.744 5 residues pruned to eliminate duplicates Z: 6 6.977 1.712 0.563 0.569 1.000 0.600 CB 1.091 14 residues pruned to eliminate duplicates Z: 22 19.541 2.085 0.586 0.452 0.905 0.524 CB 1.498 22 residues pruned to eliminate duplicates Z: 33 26.494 2.116 0.661 0.468 0.875 0.562 CB 1.573 46 residues pruned to eliminate duplicates Z: 29 24.675 2.170 0.773 0.401 0.821 0.536 CA 1.638 29 residues pruned to eliminate duplicates Z: 34 28.324 2.187 0.684 0.436 0.879 0.545 CB 1.626 34 residues pruned to eliminate duplicates Z: 50 32.174 2.194 0.685 0.458 0.857 0.633 CB 1.514 50 residues pruned to eliminate duplicates Z: 9 6.325 1.417 0.503 0.523 0.875 0.500 CB 1.173 9 residues pruned to eliminate duplicates Z: 25 19.565 2.112 0.571 0.438 0.875 0.458 CB 1.467 25 residues pruned to eliminate duplicates Z: 44 37.496 2.252 0.756 0.471 0.907 0.628 CB 1.642 44 residues pruned to eliminate duplicates Z: 6 10.131 1.426 1.007 0.784 1.000 0.600 C 1.233 6 residues pruned to eliminate duplicates Z: 16 11.730 1.684 0.607 0.475 0.933 0.533 CB 1.229 16 residues pruned to eliminate duplicates Z: 13 11.600 1.936 0.467 0.538 0.833 0.500 CB 1.364 13 residues pruned to eliminate duplicates Z: 14 11.238 1.884 0.418 0.524 0.846 0.462 CB 1.346 14 residues pruned to eliminate duplicates Z: 13 12.981 1.937 0.500 0.638 0.917 0.500 CB 1.236 13 residues pruned to eliminate duplicates Z: 14 13.975 1.943 0.473 0.569 0.923 0.385 CB 1.373 25 residues pruned to eliminate duplicates Z: 6 2.180 1.717 0.304 0.287 0.600 0.400 CA 0.922 6 residues pruned to eliminate duplicates Z: 16 10.186 1.751 0.428 0.463 0.800 0.400 CB 1.365 16 residues pruned to eliminate duplicates Z: 14 11.369 1.901 0.381 0.476 0.846 0.462 CA 1.455 14 residues pruned to eliminate duplicates Z: 11 17.199 2.075 0.665 0.589 1.000 0.600 CB 1.445 12 residues pruned to eliminate duplicates 88 residues left after pruning, divided into chains as follows: A: 16 B: 7 C: 49 D: 16 CC for partial structure against native data = 34.19 % ------------------------------------------------------------------------------ Global autotracing cycle 5 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.477, Connect. = 0.711 for dens.mod. cycle 1 = 0.300, Contrast = 0.554, Connect. = 0.744 for dens.mod. cycle 2 = 0.300, Contrast = 0.660, Connect. = 0.780 for dens.mod. cycle 3 = 0.300, Contrast = 0.661, Connect. = 0.781 for dens.mod. cycle 4 = 0.300, Contrast = 0.671, Connect. = 0.781 for dens.mod. cycle 5 = 0.300, Contrast = 0.670, Connect. = 0.781 for dens.mod. cycle 6 TimeTaking 29.55