null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:35:16 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: ./1vjf-2.6-parrot-hancs/1vjf-2.6-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vjf-2.6-parrot-hancs/1vjf-2.6-parrot-hancs.ins Phases from ./1vjf-2.6-parrot-hancs/1vjf-2.6-parrot-hancs.phi Native data from ./1vjf-2.6-parrot-hancs/1vjf-2.6-parrot-hancs.hkl Listing output to ./1vjf-2.6-parrot-hancs/1vjf-2.6-parrot-hancs.lst Phases output to ./1vjf-2.6-parrot-hancs/1vjf-2.6-parrot-hancs.phs Poly-Ala trace output to ./1vjf-2.6-parrot-hancs/1vjf-2.6-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: P 43 21 2 Allowed origin shift code: 9 5350 Reflections read from file ./1vjf-2.6-parrot-hancs/1vjf-2.6-parrot-hancs.phi 5350 Reflections read from file ./1vjf-2.6-parrot-hancs/1vjf-2.6-parrot-hancs.hkl 5350 Unique data, highest resolution = 2.600 Angstroms Anisotropic scaling: intensities multiplied by 0.000496h^2 +0.000496k^2 -0.000129l^2 +0.000000kl +0.000000hl +0.000000hk 7 Reflections with d > 2.800 and 0 in range 2.800 > d > 2.600 added Density sharpening factor set to 0.00 Fourier grid = 64 x 64 x 18 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|> = 0.767 = 0.300, Contrast = 0.234, Connect. = 0.551 for dens.mod. cycle 1 = 0.300, Contrast = 0.295, Connect. = 0.587 for dens.mod. cycle 2 = 0.300, Contrast = 0.361, Connect. = 0.626 for dens.mod. cycle 3 = 0.300, Contrast = 0.382, Connect. = 0.636 for dens.mod. cycle 4 = 0.300, Contrast = 0.394, Connect. = 0.642 for dens.mod. cycle 5 = 0.300, Contrast = 0.402, Connect. = 0.647 for dens.mod. cycle 6 = 0.300, Contrast = 0.408, Connect. = 0.650 for dens.mod. cycle 7 = 0.300, Contrast = 0.413, Connect. = 0.653 for dens.mod. cycle 8 = 0.300, Contrast = 0.416, Connect. = 0.656 for dens.mod. cycle 9 = 0.300, Contrast = 0.420, Connect. = 0.655 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 501 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 110 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 3.353 1.549 0.440 0.282 0.667 0.333 N 1.176 B: 7 5.506 1.464 0.603 0.552 1.000 0.333 CB 0.911 C: 9 6.639 1.518 0.556 0.759 0.875 0.875 CB 0.902 D: 6 4.880 1.439 0.471 0.543 0.800 0.800 CA 1.235 E: 8 9.153 1.624 0.885 0.789 0.857 0.714 CB 1.023 7 residues pruned to eliminate duplicates F: 8 5.896 1.566 0.801 0.433 0.857 0.571 CB 0.989 G: 6 2.607 1.483 0.040 0.515 0.800 0.600 N 0.931 6 residues pruned to eliminate duplicates H: 12 12.783 1.538 0.848 0.899 1.000 0.818 CB 0.969 I: 9 8.198 1.343 0.868 0.722 0.875 0.500 CB 1.080 9 residues pruned to eliminate duplicates J: 6 7.605 1.604 0.493 0.802 1.000 0.600 CA 1.091 6 residues pruned to eliminate duplicates K: 10 12.702 1.674 0.730 0.903 1.000 1.000 CB 1.042 11 residues pruned to eliminate duplicates L: 23 10.462 1.453 0.800 0.683 0.909 0.727 CB 0.793 8 residues pruned to eliminate duplicates M: 9 5.267 1.489 0.401 0.814 1.000 0.750 CB 0.680 9 residues pruned to eliminate duplicates N: 18 10.772 1.597 0.431 0.692 0.941 0.706 CB 1.018 O: 13 14.215 1.644 0.485 0.883 1.000 0.917 CB 1.215 18 residues pruned to eliminate duplicates P: 7 3.190 1.343 0.733 0.568 1.000 0.833 CB 0.524 Q: 11 13.659 1.606 0.507 0.909 1.000 1.000 CB 1.266 11 residues pruned to eliminate duplicates R: 13 14.535 1.677 0.488 0.922 1.000 0.833 CB 1.182 13 residues pruned to eliminate duplicates S: 13 13.150 1.604 0.697 0.864 1.000 0.917 CB 1.022 12 residues pruned to eliminate duplicates T: 11 13.806 1.668 0.683 0.890 1.000 0.700 CB 1.119 12 residues pruned to eliminate duplicates U: 8 4.079 1.545 0.972 0.514 0.571 0.429 CB 0.873 8 residues pruned to eliminate duplicates V: 10 11.355 1.657 0.485 0.890 1.000 1.000 CB 1.107 10 residues pruned to eliminate duplicates W: 7 4.016 1.332 0.333 0.712 0.833 0.833 N 0.915 X: 12 17.416 1.693 0.729 0.895 1.000 0.818 CB 1.287 12 residues pruned to eliminate duplicates Y: 6 4.770 1.495 0.745 0.594 0.800 0.600 CB 0.935 Z: 7 7.774 1.587 0.638 0.672 1.000 0.667 CA 1.042 Z: 6 6.962 1.552 0.459 0.871 1.000 0.800 CB 1.003 Z: 10 10.032 1.573 0.916 0.893 1.000 0.778 CB 0.796 10 residues pruned to eliminate duplicates Z: 15 5.448 1.462 0.251 0.500 0.929 0.571 CB 0.857 7 residues pruned to eliminate duplicates Z: 7 3.722 1.410 0.569 0.416 0.667 0.333 CB 1.124 6 residues pruned to eliminate duplicates Z: 14 12.547 1.672 0.483 0.619 1.000 0.615 CB 1.253 14 residues pruned to eliminate duplicates Z: 17 12.405 1.442 0.582 0.829 1.000 0.625 CB 1.022 17 residues pruned to eliminate duplicates Z: 18 4.147 1.451 0.358 0.307 0.824 0.471 CB 0.768 2 residues pruned to eliminate duplicates Z: 12 16.192 1.673 0.746 0.855 1.000 0.909 CB 1.233 12 residues pruned to eliminate duplicates Z: 6 4.978 1.415 0.716 0.650 0.800 0.600 CA 0.997 Z: 16 4.888 1.485 0.410 0.254 0.800 0.600 CB 0.999 Z: 8 3.407 1.560 0.322 0.622 1.000 0.714 CB 0.557 Z: 6 3.637 1.251 0.353 0.809 0.800 0.400 CB 0.917 Z: 14 15.433 1.527 0.633 0.870 1.000 0.923 CB 1.254 14 residues pruned to eliminate duplicates Z: 12 12.325 1.536 0.445 0.854 1.000 0.818 N 1.236 12 residues pruned to eliminate duplicates 6 1.034 0.962 0.676 0.294 0.800 0.400 N 0.452 ? 6 1.068 1.402 0.233 0.320 0.800 0.600 CB 0.421 ? Z: 6 2.150 1.379 0.326 0.386 1.000 0.600 CB 0.594 Z: 6 2.997 1.336 0.126 0.552 0.800 0.600 CB 1.059 Z: 8 4.895 1.594 0.404 0.473 0.857 0.857 CB 0.992 8 residues pruned to eliminate duplicates Z: 13 10.016 1.590 0.529 0.625 1.000 0.667 CB 1.058 20 residues pruned to eliminate duplicates Z: 8 2.051 1.495 -0.068 0.125 1.000 0.571 CB 0.890 88 residues left after pruning, divided into chains as follows: A: 11 B: 23 C: 9 D: 28 E: 17 CC for partial structure against native data = 24.29 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.303, Connect. = 0.536 for dens.mod. cycle 1 = 0.300, Contrast = 0.356, Connect. = 0.568 for dens.mod. cycle 2 = 0.300, Contrast = 0.413, Connect. = 0.615 for dens.mod. cycle 3 = 0.300, Contrast = 0.425, Connect. = 0.628 for dens.mod. cycle 4 = 0.300, Contrast = 0.436, Connect. = 0.636 for dens.mod. cycle 5 = 0.300, Contrast = 0.442, Connect. = 0.644 for dens.mod. cycle 6 = 0.300, Contrast = 0.447, Connect. = 0.649 for dens.mod. cycle 7 = 0.300, Contrast = 0.449, Connect. = 0.653 for dens.mod. cycle 8 = 0.300, Contrast = 0.451, Connect. = 0.656 for dens.mod. cycle 9 = 0.300, Contrast = 0.451, Connect. = 0.659 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 549 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 95 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 9.436 1.734 0.128 0.540 0.929 0.786 CA 1.335 B: 11 9.443 1.737 0.737 0.857 0.900 0.800 CB 0.811 C: 11 14.545 1.913 0.325 0.876 1.000 0.800 CB 1.318 11 residues pruned to eliminate duplicates D: 13 17.748 1.782 0.458 0.910 1.000 0.917 CA 1.399 11 residues pruned to eliminate duplicates E: 11 12.942 1.765 0.738 0.882 1.000 0.800 CB 0.965 11 residues pruned to eliminate duplicates F: 8 9.681 1.678 0.327 0.817 1.000 0.857 CB 1.248 8 residues pruned to eliminate duplicates G: 9 13.193 1.624 0.626 0.866 1.000 0.750 O 1.293 9 residues pruned to eliminate duplicates H: 14 14.653 1.621 0.628 0.807 1.000 0.769 CB 1.179 14 residues pruned to eliminate duplicates I: 11 4.775 1.535 0.409 0.359 0.800 0.300 CB 1.016 J: 12 12.486 1.729 0.677 0.840 0.909 0.636 CB 1.067 12 residues pruned to eliminate duplicates K: 9 3.137 1.351 0.429 0.418 0.750 0.750 CB 0.835 L: 12 11.623 1.775 0.643 0.476 1.000 0.727 CB 1.231 24 residues pruned to eliminate duplicates M: 7 6.332 1.790 0.442 0.486 0.833 0.500 N 1.219 7 residues pruned to eliminate duplicates N: 11 12.794 1.854 0.340 0.853 1.000 0.900 CB 1.203 11 residues pruned to eliminate duplicates O: 8 6.600 1.542 0.415 0.619 0.857 0.857 CB 1.191 9 residues pruned to eliminate duplicates P: 12 3.863 1.425 0.332 0.271 0.909 0.182 CB 0.875 Q: 6 4.008 1.635 -0.057 0.775 1.000 0.800 CB 0.912 R: 7 5.254 1.618 -0.078 0.887 1.000 0.833 CB 1.037 6 residues pruned to eliminate duplicates S: 8 7.480 1.633 0.190 0.858 1.000 0.857 CB 1.071 T: 15 3.640 1.408 0.398 0.278 0.714 0.500 CB 0.890 U: 7 3.664 1.462 0.329 0.253 0.833 0.667 CA 1.226 V: 11 8.351 1.579 0.155 0.852 1.000 0.800 CB 1.071 8 residues pruned to eliminate duplicates W: 9 7.158 1.626 0.099 0.900 1.000 1.000 CB 1.011 9 residues pruned to eliminate duplicates X: 12 13.812 1.838 0.365 0.873 0.909 0.636 CB 1.330 12 residues pruned to eliminate duplicates Y: 10 8.381 1.620 0.245 0.877 1.000 0.889 CB 1.006 10 residues pruned to eliminate duplicates Z: 7 9.606 1.607 0.760 0.853 1.000 0.500 CB 1.025 7 residues pruned to eliminate duplicates 6 1.623 1.055 0.591 0.466 0.800 0.800 C 0.560 ? Z: 11 5.158 1.474 0.678 0.598 0.800 0.600 CB 0.751 11 residues pruned to eliminate duplicates Z: 6 5.091 1.659 0.660 0.287 0.800 0.200 CB 1.313 7 residues pruned to eliminate duplicates Z: 8 7.350 1.532 0.781 0.884 0.857 0.857 CB 0.858 Z: 7 2.049 1.398 0.018 0.248 1.000 0.500 CB 0.786 Z: 9 7.990 1.563 0.451 0.808 0.875 0.500 CB 1.088 9 residues pruned to eliminate duplicates Z: 20 13.759 1.725 0.696 0.621 0.895 0.684 CB 1.076 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 7.246 1.543 0.112 0.704 1.000 0.556 CB 1.170 8 residues pruned to eliminate duplicates Z: 9 9.541 1.714 0.178 0.847 1.000 0.625 CB 1.240 10 residues pruned to eliminate duplicates Z: 9 11.047 1.678 0.545 0.841 1.000 0.750 CB 1.124 9 residues pruned to eliminate duplicates Z: 9 9.159 1.653 0.412 0.842 1.000 0.875 CB 1.033 9 residues pruned to eliminate duplicates Z: 13 8.559 1.521 0.672 0.700 0.917 0.833 CB 0.883 8 residues pruned to eliminate duplicates Z: 10 11.079 1.614 0.664 0.869 1.000 1.000 CB 1.005 10 residues pruned to eliminate duplicates Z: 17 8.472 1.489 0.376 0.661 0.938 0.500 CB 0.949 14 residues pruned to eliminate duplicates Z: 10 13.054 1.653 0.757 0.887 1.000 0.778 CB 1.080 14 residues pruned to eliminate duplicates Z: 10 12.527 1.639 0.759 0.862 1.000 0.667 CB 1.064 10 residues pruned to eliminate duplicates Z: 7 6.833 1.484 0.401 0.860 1.000 1.000 CB 0.987 Z: 10 8.802 1.633 0.166 0.882 1.000 0.889 CB 1.115 6 residues pruned to eliminate duplicates Z: 10 9.909 1.656 0.409 0.854 1.000 0.778 CB 1.045 10 residues pruned to eliminate duplicates Z: 6 7.455 1.774 0.330 0.787 1.000 0.600 CB 1.098 6 residues pruned to eliminate duplicates Z: 12 9.534 1.598 0.494 0.728 0.909 0.909 CB 1.079 11 residues pruned to eliminate duplicates Z: 8 7.936 1.607 0.856 0.882 1.000 1.000 CB 0.728 8 residues pruned to eliminate duplicates Z: 12 10.204 1.573 0.514 0.791 1.000 0.909 CB 1.001 12 residues pruned to eliminate duplicates Z: 9 8.708 1.614 0.524 0.897 1.000 1.000 CB 0.896 9 residues pruned to eliminate duplicates Z: 8 8.975 1.631 0.501 0.770 1.000 1.000 CB 1.091 8 residues pruned to eliminate duplicates Z: 11 10.612 1.580 0.529 0.718 1.000 1.000 CB 1.140 10 residues pruned to eliminate duplicates Z: 11 8.217 1.590 0.583 0.727 0.900 0.600 CB 0.936 11 residues pruned to eliminate duplicates Z: 15 7.847 1.525 0.495 0.643 0.929 0.571 CB 0.866 11 residues pruned to eliminate duplicates Z: 6 5.622 1.524 0.374 0.773 1.000 0.800 N 0.943 6 residues pruned to eliminate duplicates Z: 6 5.360 1.790 0.285 0.891 1.000 1.000 CB 0.749 6 residues pruned to eliminate duplicates Z: 24 12.622 1.697 0.369 0.579 0.870 0.652 CB 1.208 18 residues pruned to eliminate duplicates Z: 12 14.034 1.916 0.424 0.867 0.909 0.818 CB 1.248 12 residues pruned to eliminate duplicates Z: 14 10.214 1.718 0.338 0.711 0.846 0.538 CB 1.202 14 residues pruned to eliminate duplicates Z: 13 13.860 1.774 0.280 0.878 1.000 0.750 CB 1.278 13 residues pruned to eliminate duplicates Z: 21 12.445 1.824 0.306 0.648 0.900 0.550 CB 1.131 21 residues pruned to eliminate duplicates Z: 17 12.979 1.795 0.554 0.633 0.812 0.625 N 1.264 17 residues pruned to eliminate duplicates Z: 22 16.649 1.741 0.516 0.621 0.952 0.524 CB 1.289 29 residues pruned to eliminate duplicates Z: 12 18.874 1.890 0.535 0.884 1.000 0.727 N 1.416 12 residues pruned to eliminate duplicates Z: 17 15.251 1.738 0.660 0.692 0.938 0.750 CB 1.182 17 residues pruned to eliminate duplicates Z: 18 16.007 1.821 0.528 0.719 0.941 0.765 CB 1.217 18 residues pruned to eliminate duplicates Z: 25 12.000 1.778 0.437 0.550 0.833 0.458 CB 1.096 25 residues pruned to eliminate duplicates Z: 7 4.038 1.784 0.268 0.623 0.833 0.667 CB 0.779 6 residues pruned to eliminate duplicates Z: 14 12.442 1.766 0.800 0.697 0.923 0.769 CB 0.982 14 residues pruned to eliminate duplicates Z: 12 6.413 1.669 0.485 0.319 0.818 0.727 CB 1.164 8 residues pruned to eliminate duplicates Z: 7 3.822 1.329 0.606 0.511 1.000 0.833 CB 0.723 7 residues pruned to eliminate duplicates Z: 6 3.548 1.171 0.610 0.404 1.000 0.400 CB 0.931 Z: 7 3.737 1.243 0.510 0.486 1.000 0.667 N 0.825 7 residues pruned to eliminate duplicates Z: 15 10.825 1.783 0.255 0.529 0.929 0.643 CB 1.354 15 residues pruned to eliminate duplicates Z: 17 11.403 1.725 0.399 0.556 0.938 0.750 CB 1.193 17 residues pruned to eliminate duplicates Z: 16 13.685 1.734 0.599 0.565 1.000 0.667 CB 1.196 16 residues pruned to eliminate duplicates Z: 12 10.028 1.661 0.624 0.551 0.909 0.727 CA 1.173 12 residues pruned to eliminate duplicates Z: 16 15.629 1.770 0.589 0.618 1.000 0.600 CB 1.284 16 residues pruned to eliminate duplicates Z: 12 17.787 1.888 0.739 0.657 1.000 0.727 CB 1.412 12 residues pruned to eliminate duplicates Z: 8 12.279 1.688 0.538 0.820 1.000 0.714 N 1.354 8 residues pruned to eliminate duplicates Z: 15 15.114 1.791 0.543 0.630 1.000 0.786 CB 1.293 15 residues pruned to eliminate duplicates Z: 14 9.293 1.778 0.483 0.537 0.923 0.769 CB 1.021 14 residues pruned to eliminate duplicates Z: 13 11.453 1.835 0.250 0.606 1.000 0.667 CB 1.304 13 residues pruned to eliminate duplicates Z: 15 14.146 1.775 0.630 0.604 1.000 0.571 CB 1.183 15 residues pruned to eliminate duplicates Z: 15 12.911 1.790 0.562 0.604 0.929 0.714 CB 1.204 15 residues pruned to eliminate duplicates Z: 16 12.766 1.741 0.698 0.636 0.867 0.667 CB 1.133 15 residues pruned to eliminate duplicates 86 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 15 D: 17 E: 24 F: 15 CC for partial structure against native data = 27.96 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.333, Connect. = 0.544 for dens.mod. cycle 1 = 0.300, Contrast = 0.390, Connect. = 0.580 for dens.mod. cycle 2 = 0.300, Contrast = 0.454, Connect. = 0.630 for dens.mod. cycle 3 = 0.300, Contrast = 0.458, Connect. = 0.637 for dens.mod. cycle 4 = 0.300, Contrast = 0.465, Connect. = 0.639 for dens.mod. cycle 5 = 0.300, Contrast = 0.466, Connect. = 0.647 for dens.mod. cycle 6 = 0.300, Contrast = 0.469, Connect. = 0.650 for dens.mod. cycle 7 = 0.300, Contrast = 0.468, Connect. = 0.654 for dens.mod. cycle 8 = 0.300, Contrast = 0.470, Connect. = 0.655 for dens.mod. cycle 9 = 0.300, Contrast = 0.469, Connect. = 0.656 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 516 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 82 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 12.999 1.941 0.630 0.586 1.000 0.667 N 1.262 B: 6 3.377 1.649 0.136 0.426 0.800 0.800 CB 1.088 4 residues pruned to eliminate duplicates C: 9 7.630 1.586 0.251 0.844 1.000 0.875 CB 1.012 D: 8 4.468 1.766 0.610 0.211 0.714 0.429 CB 1.169 E: 8 4.981 1.896 0.215 0.854 0.857 0.857 CB 0.704 F: 9 12.734 1.791 0.618 0.582 1.000 0.750 CB 1.436 9 residues pruned to eliminate duplicates G: 12 11.759 1.848 0.077 0.850 1.000 0.727 CB 1.320 8 residues pruned to eliminate duplicates H: 13 13.444 1.727 0.458 0.829 0.917 0.750 CB 1.265 13 residues pruned to eliminate duplicates I: 6 5.556 1.865 0.033 0.853 1.000 0.600 CB 0.953 J: 10 9.435 1.895 0.406 0.472 0.889 0.444 N 1.367 10 residues pruned to eliminate duplicates K: 14 11.994 1.666 0.426 0.783 1.000 0.846 CB 1.092 12 residues pruned to eliminate duplicates L: 7 6.955 1.382 0.261 0.821 1.000 0.667 CA 1.233 M: 7 8.196 1.437 0.684 0.847 1.000 0.833 CA 1.027 13 residues pruned to eliminate duplicates N: 16 12.671 1.843 0.344 0.670 0.867 0.667 CB 1.303 14 residues pruned to eliminate duplicates O: 11 10.005 1.612 0.333 0.860 1.000 0.900 CB 1.082 9 residues pruned to eliminate duplicates P: 7 2.688 1.450 0.476 0.280 0.667 0.333 CB 0.987 Q: 8 8.171 1.512 0.511 0.815 0.857 0.857 O 1.199 6 residues pruned to eliminate duplicates R: 6 5.845 1.631 0.222 0.833 0.800 0.800 CB 1.229 6 residues pruned to eliminate duplicates S: 6 5.614 1.514 0.514 0.702 1.000 0.600 CB 0.911 T: 12 10.444 1.846 0.116 0.851 1.000 0.727 CB 1.132 12 residues pruned to eliminate duplicates U: 11 4.898 1.588 -0.027 0.821 1.000 0.700 CB 0.759 V: 10 11.640 1.777 0.348 0.761 1.000 0.778 CB 1.285 10 residues pruned to eliminate duplicates W: 9 5.702 1.631 0.509 0.323 0.875 0.500 CB 1.137 9 residues pruned to eliminate duplicates X: 7 3.329 1.465 0.146 0.509 0.833 0.500 CB 0.963 Y: 9 11.196 1.483 0.757 0.841 0.875 0.625 N 1.294 9 residues pruned to eliminate duplicates Z: 11 10.510 1.567 0.301 0.923 1.000 1.000 CB 1.145 11 residues pruned to eliminate duplicates Z: 6 7.717 1.479 0.672 0.785 1.000 0.400 CB 1.086 5 residues pruned to eliminate duplicates Z: 6 4.621 1.601 0.014 0.836 1.000 1.000 CB 0.952 6 residues pruned to eliminate duplicates Z: 12 9.634 1.726 0.456 0.710 1.000 0.818 CB 0.955 6 residues pruned to eliminate duplicates Z: 10 8.859 1.678 0.489 0.873 0.889 0.556 CB 0.969 10 residues pruned to eliminate duplicates Z: 6 5.017 1.731 0.193 0.881 1.000 1.000 CB 0.787 6 residues pruned to eliminate duplicates Z: 17 8.646 1.802 0.317 0.647 0.812 0.750 CB 0.978 17 residues pruned to eliminate duplicates 6 1.533 1.170 0.277 0.438 1.000 0.600 N 0.489 ? Using tripeptides from previous cycle as seeds Z: 8 2.791 1.589 0.120 0.840 1.000 0.571 CB 0.442 Z: 6 4.645 1.689 0.726 0.849 1.000 0.800 CB 0.528 8 residues pruned to eliminate duplicates Z: 9 4.819 1.387 0.524 0.880 1.000 0.875 CB 0.584 7 residues pruned to eliminate duplicates Z: 6 4.712 1.658 0.547 0.895 1.000 1.000 CB 0.589 6 residues pruned to eliminate duplicates Z: 11 3.926 1.451 0.539 0.320 0.800 0.400 CB 0.847 5 residues pruned to eliminate duplicates Z: 13 7.637 1.551 0.195 0.787 1.000 0.833 CB 0.924 13 residues pruned to eliminate duplicates Z: 12 4.379 1.522 0.189 0.348 0.909 0.455 CB 0.946 12 residues pruned to eliminate duplicates Z: 13 6.692 1.624 0.297 0.688 1.000 0.583 CB 0.772 13 residues pruned to eliminate duplicates Z: 15 8.475 1.652 0.210 0.691 1.000 0.571 CB 0.951 16 residues pruned to eliminate duplicates Z: 11 8.371 1.561 0.227 0.847 0.900 0.800 CB 1.140 11 residues pruned to eliminate duplicates Z: 13 10.013 1.612 0.572 0.773 1.000 0.583 CB 0.896 14 residues pruned to eliminate duplicates Z: 10 10.216 1.686 0.706 0.880 1.000 1.000 CB 0.858 10 residues pruned to eliminate duplicates Z: 14 8.302 1.527 0.421 0.751 0.923 0.769 CB 0.919 14 residues pruned to eliminate duplicates Z: 12 10.336 1.606 0.644 0.762 0.909 0.727 CB 1.029 12 residues pruned to eliminate duplicates Z: 8 5.651 1.607 -0.151 0.828 1.000 0.857 CB 1.179 8 residues pruned to eliminate duplicates Z: 10 5.586 1.541 0.202 0.524 0.889 0.778 CB 1.104 10 residues pruned to eliminate duplicates Z: 16 6.926 1.563 0.269 0.719 0.933 0.733 CB 0.793 21 residues pruned to eliminate duplicates Z: 12 6.992 1.578 0.116 0.716 1.000 0.727 CB 0.984 12 residues pruned to eliminate duplicates Z: 9 4.438 1.520 0.178 0.587 0.750 0.750 N 1.075 9 residues pruned to eliminate duplicates Z: 8 7.540 1.596 0.266 0.679 1.000 0.857 N 1.197 8 residues pruned to eliminate duplicates Z: 7 4.982 1.515 0.357 0.717 1.000 0.833 N 0.813 7 residues pruned to eliminate duplicates Z: 6 4.371 1.595 0.543 0.486 0.800 0.800 N 1.007 6 residues pruned to eliminate duplicates Z: 12 4.170 1.538 0.551 0.213 0.727 0.364 N 1.016 12 residues pruned to eliminate duplicates Z: 11 2.492 1.468 0.313 0.250 0.700 0.100 N 0.779 6 residues pruned to eliminate duplicates Z: 16 11.340 1.685 0.001 0.754 1.000 0.733 CB 1.384 16 residues pruned to eliminate duplicates Z: 8 4.859 1.769 0.075 0.596 1.000 0.714 CB 0.881 7 residues pruned to eliminate duplicates Z: 12 11.294 1.784 0.286 0.907 1.000 0.909 CB 1.055 12 residues pruned to eliminate duplicates Z: 12 6.662 1.694 0.274 0.560 0.727 0.455 CB 1.208 12 residues pruned to eliminate duplicates Z: 10 8.557 1.824 0.170 0.589 0.889 0.667 CB 1.380 10 residues pruned to eliminate duplicates Z: 12 9.260 1.806 0.338 0.681 1.000 0.636 CB 0.978 12 residues pruned to eliminate duplicates Z: 19 13.300 1.796 0.546 0.543 0.833 0.667 CB 1.299 29 residues pruned to eliminate duplicates Z: 12 13.896 1.862 0.282 0.904 0.909 0.909 N 1.375 12 residues pruned to eliminate duplicates Z: 19 12.468 1.806 0.480 0.588 0.833 0.667 CB 1.213 19 residues pruned to eliminate duplicates Z: 17 13.520 1.839 0.424 0.628 0.875 0.625 CB 1.307 19 residues pruned to eliminate duplicates Z: 13 14.103 1.690 0.462 0.884 1.000 0.833 CB 1.190 15 residues pruned to eliminate duplicates Z: 11 12.027 1.860 0.346 0.883 0.900 0.800 CB 1.220 11 residues pruned to eliminate duplicates Z: 18 13.580 1.806 0.542 0.624 0.941 0.588 CB 1.118 16 residues pruned to eliminate duplicates Z: 13 10.938 1.821 0.597 0.726 1.000 0.833 CB 0.886 13 residues pruned to eliminate duplicates Z: 21 12.692 1.769 0.634 0.583 0.750 0.550 CB 1.209 17 residues pruned to eliminate duplicates Z: 8 12.609 1.704 0.956 0.562 1.000 0.714 CA 1.345 8 residues pruned to eliminate duplicates Z: 11 10.025 1.778 0.670 0.589 0.800 0.600 N 1.226 11 residues pruned to eliminate duplicates Z: 13 16.514 1.904 0.491 0.675 1.000 0.833 N 1.429 15 residues pruned to eliminate duplicates Z: 7 6.075 1.423 0.331 0.845 1.000 0.667 N 0.973 7 residues pruned to eliminate duplicates Z: 14 14.675 1.698 0.583 0.565 1.000 0.769 N 1.423 13 residues pruned to eliminate duplicates Z: 6 2.962 1.460 0.950 0.827 1.000 0.600 CB 0.351 6 residues pruned to eliminate duplicates 64 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 15 D: 21 E: 14 CC for partial structure against native data = 21.93 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.366, Connect. = 0.547 for dens.mod. cycle 1 = 0.300, Contrast = 0.430, Connect. = 0.575 for dens.mod. cycle 2 = 0.300, Contrast = 0.487, Connect. = 0.625 for dens.mod. cycle 3 = 0.300, Contrast = 0.489, Connect. = 0.636 for dens.mod. cycle 4 = 0.300, Contrast = 0.492, Connect. = 0.642 for dens.mod. cycle 5 = 0.300, Contrast = 0.492, Connect. = 0.648 for dens.mod. cycle 6 = 0.300, Contrast = 0.492, Connect. = 0.651 for dens.mod. cycle 7 = 0.300, Contrast = 0.493, Connect. = 0.654 for dens.mod. cycle 8 = 0.300, Contrast = 0.492, Connect. = 0.656 for dens.mod. cycle 9 = 0.300, Contrast = 0.493, Connect. = 0.658 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 525 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 92 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 3.562 1.578 0.053 0.314 0.889 0.556 CB 0.987 B: 12 9.115 1.713 0.102 0.866 1.000 0.909 CB 1.065 C: 12 6.716 1.623 0.445 0.841 1.000 0.909 CB 0.644 12 residues pruned to eliminate duplicates D: 13 8.987 1.670 0.243 0.896 1.000 0.917 CB 0.896 12 residues pruned to eliminate duplicates E: 8 6.973 1.589 0.440 0.821 1.000 0.714 CB 0.872 F: 18 9.237 1.707 0.221 0.582 0.941 0.706 CB 1.056 15 residues pruned to eliminate duplicates G: 9 5.676 1.686 0.501 0.441 0.875 0.375 N 0.963 H: 6 3.937 1.664 -0.019 0.457 0.800 0.600 O 1.409 I: 6 5.102 1.856 0.718 0.381 0.800 0.600 CB 1.016 J: 8 5.018 1.488 0.792 0.890 1.000 0.714 CB 0.512 8 residues pruned to eliminate duplicates K: 13 13.653 1.752 0.404 0.842 1.000 0.917 CB 1.194 15 residues pruned to eliminate duplicates L: 7 9.008 1.868 0.256 0.672 1.000 0.833 CB 1.338 12 residues pruned to eliminate duplicates M: 11 13.702 1.814 0.270 0.869 1.000 0.900 CB 1.373 12 residues pruned to eliminate duplicates N: 11 9.367 1.820 -0.137 0.925 1.000 1.000 CB 1.323 11 residues pruned to eliminate duplicates O: 9 8.378 1.600 0.723 0.884 0.750 0.625 N 1.036 9 residues pruned to eliminate duplicates 6 1.560 1.113 0.561 0.368 0.600 0.400 O 0.772 ? P: 6 3.140 1.592 0.320 0.368 1.000 0.400 CB 0.770 Q: 6 3.700 1.586 0.356 0.525 0.800 0.600 CB 0.939 R: 8 2.625 1.405 0.101 0.563 0.857 0.571 N 0.704 S: 7 2.664 1.399 0.025 0.358 0.833 0.333 O 1.060 T: 6 3.116 1.567 0.314 0.333 0.800 0.400 CB 1.015 6 residues pruned to eliminate duplicates U: 8 8.370 1.837 0.500 0.486 0.857 0.714 CB 1.358 7 residues pruned to eliminate duplicates V: 10 2.168 1.480 0.483 0.084 0.556 0.222 CB 1.016 W: 6 5.412 1.701 0.597 0.794 0.600 0.400 N 1.147 X: 13 8.219 1.805 0.002 0.696 1.000 0.667 CB 1.097 13 residues pruned to eliminate duplicates Y: 7 2.851 1.758 -0.128 0.868 1.000 1.000 CB 0.555 Z: 8 4.314 1.415 0.692 0.527 0.714 0.571 CB 0.928 Using tripeptides from previous cycle as seeds Z: 6 5.174 1.669 0.235 0.778 1.000 0.800 CB 0.878 Z: 10 3.246 1.422 0.243 0.814 1.000 0.778 CB 0.466 6 0.595 1.843 0.221 0.807 1.000 0.600 CB 0.091 ? Z: 9 8.177 1.550 0.989 0.826 0.875 0.750 CB 0.809 10 residues pruned to eliminate duplicates Z: 7 3.615 1.774 0.195 0.841 0.833 0.667 CB 0.623 7 residues pruned to eliminate duplicates Z: 10 5.154 1.591 0.504 0.618 0.778 0.667 CB 0.825 10 residues pruned to eliminate duplicates Z: 11 3.130 1.374 0.463 0.213 0.800 0.200 CB 0.863 Z: 13 8.099 1.522 0.172 0.838 1.000 1.000 CB 0.979 17 residues pruned to eliminate duplicates Z: 9 5.710 1.557 0.070 0.867 1.000 0.875 CB 0.887 12 residues pruned to eliminate duplicates Z: 10 5.477 1.584 0.020 0.907 1.000 1.000 CB 0.803 10 residues pruned to eliminate duplicates Z: 12 8.738 1.588 0.423 0.828 0.909 0.818 CB 0.966 12 residues pruned to eliminate duplicates Z: 10 10.768 1.667 0.546 0.884 1.000 0.889 CB 1.006 12 residues pruned to eliminate duplicates Z: 9 7.024 1.645 0.684 0.875 1.000 1.000 CB 0.652 9 residues pruned to eliminate duplicates Z: 11 9.273 1.536 0.587 0.666 1.000 0.700 CB 1.032 11 residues pruned to eliminate duplicates Z: 12 11.060 1.585 0.632 0.778 1.000 0.818 CB 1.008 10 residues pruned to eliminate duplicates Z: 8 6.407 1.624 0.249 0.823 1.000 0.714 CB 0.902 8 residues pruned to eliminate duplicates Z: 14 9.127 1.489 0.497 0.683 1.000 0.846 CB 0.961 14 residues pruned to eliminate duplicates Z: 10 5.884 1.577 0.539 0.588 0.778 0.667 CB 0.955 10 residues pruned to eliminate duplicates Z: 11 8.984 1.752 -0.021 0.711 1.000 0.700 CB 1.368 10 residues pruned to eliminate duplicates Z: 12 11.385 1.759 0.116 0.839 1.000 0.727 CA 1.307 12 residues pruned to eliminate duplicates Z: 13 6.485 1.641 0.070 0.559 0.917 0.750 CB 1.098 13 residues pruned to eliminate duplicates Z: 14 5.844 1.650 -0.034 0.649 0.769 0.692 CB 1.150 14 residues pruned to eliminate duplicates Z: 12 5.053 1.635 0.071 0.540 0.818 0.636 CB 1.022 12 residues pruned to eliminate duplicates Z: 10 8.919 1.813 0.229 0.737 0.889 0.667 CB 1.213 10 residues pruned to eliminate duplicates Z: 10 9.175 1.748 0.406 0.588 1.000 0.889 CB 1.143 10 residues pruned to eliminate duplicates Z: 12 15.828 1.835 0.373 0.819 1.000 1.000 CA 1.435 12 residues pruned to eliminate duplicates Z: 16 12.995 1.809 0.406 0.696 0.933 0.800 CB 1.182 12 residues pruned to eliminate duplicates Z: 12 13.682 1.828 0.208 0.874 1.000 0.909 N 1.359 12 residues pruned to eliminate duplicates Z: 10 8.405 1.772 0.110 0.863 0.889 0.667 CB 1.176 10 residues pruned to eliminate duplicates Z: 10 13.773 1.867 0.563 0.878 1.000 0.778 CB 1.142 10 residues pruned to eliminate duplicates Z: 18 11.989 1.750 0.718 0.532 0.824 0.765 CB 1.137 18 residues pruned to eliminate duplicates Z: 16 10.819 1.722 0.557 0.606 0.933 0.733 CB 1.010 16 residues pruned to eliminate duplicates Z: 16 12.229 1.766 0.636 0.600 0.867 0.733 CB 1.147 16 residues pruned to eliminate duplicates Z: 22 10.428 1.761 0.456 0.600 0.905 0.571 CB 0.891 22 residues pruned to eliminate duplicates Z: 8 4.200 1.587 0.643 0.187 0.714 0.143 N 1.241 Z: 6 3.878 1.379 0.538 0.416 1.000 0.600 CB 0.893 6 residues pruned to eliminate duplicates 6 1.526 1.396 0.014 0.244 0.800 0.600 CB 0.810 ? 6 1.856 1.356 0.207 0.412 0.800 0.600 N 0.695 ? Z: 6 3.536 1.675 0.390 0.488 1.000 0.400 CB 0.688 5 residues pruned to eliminate duplicates Z: 6 6.864 1.457 0.544 0.868 1.000 0.800 N 0.997 5 residues pruned to eliminate duplicates Z: 7 10.006 1.453 0.782 0.757 1.000 0.500 O 1.255 6 residues pruned to eliminate duplicates Z: 7 8.080 1.436 0.574 0.833 1.000 0.667 N 1.095 7 residues pruned to eliminate duplicates Z: 6 6.242 1.274 0.883 0.816 1.000 0.600 CA 0.884 6 residues pruned to eliminate duplicates Z: 6 2.700 1.336 0.821 0.290 0.600 0.200 CB 1.046 5 residues pruned to eliminate duplicates 59 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 12 D: 18 E: 14 CC for partial structure against native data = 19.74 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.383, Connect. = 0.540 for dens.mod. cycle 1 = 0.300, Contrast = 0.449, Connect. = 0.574 for dens.mod. cycle 2 = 0.300, Contrast = 0.497, Connect. = 0.618 for dens.mod. cycle 3 = 0.300, Contrast = 0.497, Connect. = 0.629 for dens.mod. cycle 4 = 0.300, Contrast = 0.500, Connect. = 0.637 for dens.mod. cycle 5 = 0.300, Contrast = 0.501, Connect. = 0.643 for dens.mod. cycle 6 = 0.300, Contrast = 0.501, Connect. = 0.648 for dens.mod. cycle 7 = 0.300, Contrast = 0.501, Connect. = 0.650 for dens.mod. cycle 8 = 0.300, Contrast = 0.501, Connect. = 0.652 for dens.mod. cycle 9 = 0.300, Contrast = 0.502, Connect. = 0.656 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 531 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 88 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.741 1.866 0.108 0.582 0.833 0.500 CA 1.475 B: 6 7.239 2.035 0.349 0.613 0.800 0.800 CB 1.325 6 residues pruned to eliminate duplicates C: 7 5.942 1.787 -0.166 0.852 1.000 1.000 CB 1.205 D: 14 5.495 1.667 0.259 0.409 0.846 0.615 CB 0.943 7 residues pruned to eliminate duplicates E: 10 5.780 1.700 0.313 0.412 0.889 0.667 CB 1.065 10 residues pruned to eliminate duplicates F: 12 15.183 1.711 0.291 0.912 1.000 0.909 N 1.468 7 residues pruned to eliminate duplicates G: 7 5.268 1.505 0.465 0.846 0.833 0.667 CB 0.870 H: 6 4.092 1.533 0.152 0.724 1.000 0.800 CB 0.847 I: 11 14.751 1.747 0.359 0.889 1.000 0.900 CB 1.415 11 residues pruned to eliminate duplicates J: 9 8.788 1.451 0.593 0.841 1.000 0.750 N 1.002 6 residues pruned to eliminate duplicates K: 13 12.321 1.764 0.256 0.795 0.917 0.750 CB 1.352 12 residues pruned to eliminate duplicates L: 6 3.464 1.558 0.517 0.594 0.800 0.600 CB 0.749 M: 9 6.637 1.799 -0.310 0.880 1.000 1.000 CB 1.371 9 residues pruned to eliminate duplicates N: 6 3.399 1.548 -0.001 0.351 1.000 0.400 CB 1.155 O: 6 2.465 1.639 0.216 0.853 1.000 1.000 CB 0.409 P: 7 10.497 2.015 0.467 0.605 1.000 0.667 CB 1.313 13 residues pruned to eliminate duplicates Q: 10 9.543 1.796 -0.088 0.895 1.000 0.889 N 1.392 10 residues pruned to eliminate duplicates R: 11 3.899 1.411 0.355 0.440 0.800 0.600 CB 0.858 10 residues pruned to eliminate duplicates S: 8 4.012 1.446 0.340 0.346 0.857 0.429 CB 1.079 7 residues pruned to eliminate duplicates T: 8 6.839 1.823 0.401 0.509 0.857 0.714 CB 1.170 8 residues pruned to eliminate duplicates U: 6 4.834 1.592 0.469 0.827 1.000 0.600 CB 0.696 Using tripeptides from previous cycle as seeds V: 6 3.763 1.706 0.465 0.635 0.800 0.800 CB 0.741 6 residues pruned to eliminate duplicates W: 7 2.985 1.670 0.193 0.878 1.000 0.833 CB 0.444 7 residues pruned to eliminate duplicates X: 12 3.658 1.536 0.519 0.315 1.000 0.455 CB 0.580 Y: 6 4.914 1.725 0.345 0.748 1.000 0.400 CB 0.758 11 residues pruned to eliminate duplicates Z: 7 4.973 1.710 0.633 0.803 0.833 0.667 CB 0.670 11 residues pruned to eliminate duplicates Z: 7 8.073 1.739 0.708 0.783 1.000 0.667 CB 0.865 9 residues pruned to eliminate duplicates Z: 9 8.998 1.547 1.161 0.798 0.875 0.750 CB 0.838 7 residues pruned to eliminate duplicates Z: 7 6.048 1.314 0.448 0.800 1.000 0.500 N 0.999 7 residues pruned to eliminate duplicates Z: 11 6.933 1.427 0.542 0.706 0.900 0.700 N 0.919 11 residues pruned to eliminate duplicates Z: 8 6.380 1.533 0.489 0.770 0.857 0.571 CB 0.970 8 residues pruned to eliminate duplicates Z: 7 7.259 1.499 0.593 0.678 1.000 0.500 CB 1.053 7 residues pruned to eliminate duplicates Z: 7 6.052 1.566 0.169 0.864 1.000 0.833 CB 0.990 7 residues pruned to eliminate duplicates Z: 6 5.533 1.579 0.065 0.857 1.000 0.800 CB 1.084 6 residues pruned to eliminate duplicates Z: 7 4.757 1.472 0.106 0.685 1.000 0.833 CB 1.007 6 residues pruned to eliminate duplicates Z: 14 10.491 1.683 0.011 0.732 1.000 0.692 CB 1.388 11 residues pruned to eliminate duplicates Z: 13 11.175 1.761 -0.038 0.814 1.000 1.000 CA 1.450 13 residues pruned to eliminate duplicates Z: 10 9.571 1.821 -0.007 0.689 1.000 0.889 CB 1.485 10 residues pruned to eliminate duplicates Z: 13 7.166 1.662 0.291 0.538 0.833 0.750 CB 1.114 13 residues pruned to eliminate duplicates Z: 14 13.314 1.783 0.574 0.703 1.000 0.692 CB 1.093 17 residues pruned to eliminate duplicates Z: 9 13.436 1.865 0.329 0.853 1.000 0.875 CB 1.416 9 residues pruned to eliminate duplicates Z: 18 12.724 1.715 0.472 0.636 0.824 0.647 N 1.307 16 residues pruned to eliminate duplicates Z: 12 12.967 1.778 0.271 0.902 1.000 0.909 N 1.234 12 residues pruned to eliminate duplicates Z: 13 11.199 1.828 0.399 0.753 0.833 0.833 N 1.210 13 residues pruned to eliminate duplicates Z: 18 10.050 1.691 0.185 0.640 0.882 0.706 CB 1.210 18 residues pruned to eliminate duplicates Z: 13 12.364 1.736 0.253 0.844 1.000 0.917 CB 1.221 13 residues pruned to eliminate duplicates Z: 10 4.656 1.599 0.374 0.455 0.778 0.667 N 0.951 10 residues pruned to eliminate duplicates Z: 21 10.145 1.681 0.352 0.523 0.850 0.550 CB 1.149 21 residues pruned to eliminate duplicates Z: 13 13.251 1.871 0.559 0.665 0.917 0.667 CB 1.228 13 residues pruned to eliminate duplicates Z: 9 7.481 1.834 0.303 0.432 0.875 0.625 CB 1.358 10 residues pruned to eliminate duplicates Z: 6 6.481 1.737 0.624 0.389 1.000 0.600 CA 1.157 6 residues pruned to eliminate duplicates Z: 8 4.965 1.843 0.516 0.495 0.714 0.571 CB 0.945 8 residues pruned to eliminate duplicates Z: 11 5.795 1.716 0.531 0.445 0.800 0.700 CB 0.922 10 residues pruned to eliminate duplicates Z: 7 5.856 1.238 0.618 0.844 1.000 0.667 CB 0.887 4 residues pruned to eliminate duplicates 53 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 11 D: 15 E: 13 CC for partial structure against native data = 19.64 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.367, Connect. = 0.542 for dens.mod. cycle 1 = 0.300, Contrast = 0.438, Connect. = 0.576 for dens.mod. cycle 2 = 0.300, Contrast = 0.497, Connect. = 0.624 for dens.mod. cycle 3 = 0.300, Contrast = 0.501, Connect. = 0.635 for dens.mod. cycle 4 = 0.300, Contrast = 0.506, Connect. = 0.643 for dens.mod. cycle 5 = 0.300, Contrast = 0.507, Connect. = 0.651 for dens.mod. cycle 6 = 0.300, Contrast = 0.507, Connect. = 0.653 for dens.mod. cycle 7 = 0.300, Contrast = 0.506, Connect. = 0.659 for dens.mod. cycle 8 = 0.300, Contrast = 0.507, Connect. = 0.658 for dens.mod. cycle 9 = 0.300, Contrast = 0.505, Connect. = 0.662 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 520 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 77 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 7.843 1.428 0.619 0.892 0.875 0.625 N 0.984 B: 6 8.766 2.044 0.108 0.665 1.000 0.600 CB 1.486 C: 12 9.589 1.708 0.315 0.875 1.000 0.909 CB 0.936 D: 7 5.267 1.936 0.274 0.466 0.833 0.667 CB 1.082 6 residues pruned to eliminate duplicates E: 12 10.608 1.783 0.463 0.876 1.000 0.818 CB 0.891 12 residues pruned to eliminate duplicates F: 12 15.666 1.742 0.378 0.927 1.000 1.000 CB 1.379 12 residues pruned to eliminate duplicates G: 11 10.132 1.819 0.286 0.866 1.000 0.900 CB 1.003 11 residues pruned to eliminate duplicates H: 13 12.104 1.716 0.478 0.859 1.000 0.583 CB 1.014 11 residues pruned to eliminate duplicates I: 8 4.756 1.717 0.343 0.421 0.714 0.429 CB 1.185 J: 7 5.780 1.694 0.439 0.793 0.833 0.833 CB 0.899 K: 7 3.617 1.343 0.083 0.731 1.000 0.500 CB 0.825 L: 7 4.220 1.746 -0.252 0.892 1.000 1.000 CB 0.948 M: 8 6.280 1.445 0.312 0.833 0.857 0.571 CB 1.096 8 residues pruned to eliminate duplicates N: 6 5.991 1.811 0.348 0.717 1.000 0.800 CB 0.902 6 residues pruned to eliminate duplicates O: 8 6.779 1.712 0.361 0.840 1.000 0.857 CB 0.821 P: 10 4.157 1.597 0.469 0.341 0.778 0.556 CB 0.902 Q: 6 3.540 1.788 -0.036 0.633 0.800 0.800 CB 1.014 R: 6 5.179 1.731 0.232 0.421 1.000 0.600 O 1.180 S: 6 2.217 1.232 0.487 0.581 0.800 0.400 CB 0.626 T: 6 4.755 1.935 0.214 0.823 1.000 1.000 CB 0.684 6 residues pruned to eliminate duplicates U: 6 2.903 1.349 0.652 0.376 0.800 0.400 CB 0.832 V: 11 11.185 1.685 0.531 0.861 0.900 0.700 N 1.119 11 residues pruned to eliminate duplicates W: 12 9.615 1.714 0.128 0.841 0.909 0.727 CB 1.229 12 residues pruned to eliminate duplicates X: 8 4.479 1.429 0.671 0.405 0.857 0.571 CB 0.914 Y: 14 13.166 1.697 0.158 0.911 1.000 1.000 N 1.317 14 residues pruned to eliminate duplicates Z: 10 5.019 1.586 0.367 0.548 0.778 0.667 CB 0.947 10 residues pruned to eliminate duplicates Z: 7 9.007 1.951 0.742 0.664 1.000 0.333 CB 0.929 Using tripeptides from previous cycle as seeds Z: 6 6.375 1.694 0.861 0.279 0.800 0.800 N 1.451 8 residues pruned to eliminate duplicates Z: 9 7.920 1.746 0.412 0.801 0.875 0.750 CB 0.998 9 residues pruned to eliminate duplicates Z: 7 9.466 1.827 0.332 0.800 1.000 0.667 CB 1.221 8 residues pruned to eliminate duplicates Z: 6 7.140 2.033 0.072 0.775 1.000 0.600 CB 1.149 6 residues pruned to eliminate duplicates Z: 7 7.171 1.868 0.262 0.727 0.833 0.833 N 1.215 7 residues pruned to eliminate duplicates Z: 13 8.235 1.540 0.674 0.449 0.917 0.583 CB 1.060 7 residues pruned to eliminate duplicates Z: 10 8.051 1.678 0.856 0.709 0.778 0.556 CB 0.917 10 residues pruned to eliminate duplicates Z: 10 7.696 1.585 0.381 0.739 1.000 0.667 CB 0.946 9 residues pruned to eliminate duplicates Z: 9 9.062 1.581 0.604 0.855 1.000 0.875 N 0.932 10 residues pruned to eliminate duplicates Z: 7 5.165 1.591 0.120 0.847 0.833 0.500 CB 1.054 7 residues pruned to eliminate duplicates Z: 6 5.108 1.713 0.452 0.748 1.000 0.400 CB 0.736 6 residues pruned to eliminate duplicates Z: 10 9.744 1.502 0.722 0.869 0.889 0.667 CB 1.032 9 residues pruned to eliminate duplicates Z: 8 8.408 1.650 0.631 0.803 0.857 0.857 CB 1.058 8 residues pruned to eliminate duplicates Z: 13 11.399 1.746 0.285 0.729 1.000 0.750 CB 1.193 12 residues pruned to eliminate duplicates Z: 15 11.006 1.652 0.122 0.713 1.000 0.786 CA 1.308 14 residues pruned to eliminate duplicates Z: 9 5.843 1.788 0.197 0.891 0.875 0.875 CB 0.793 9 residues pruned to eliminate duplicates Z: 10 7.395 1.823 -0.006 0.832 0.889 0.444 CB 1.149 10 residues pruned to eliminate duplicates Z: 8 5.728 1.781 -0.052 0.886 1.000 1.000 CB 0.925 8 residues pruned to eliminate duplicates Z: 15 14.185 1.649 0.444 0.742 1.000 0.786 CB 1.282 15 residues pruned to eliminate duplicates Z: 7 6.718 1.860 -0.132 0.884 1.000 1.000 CB 1.229 7 residues pruned to eliminate duplicates Z: 10 6.414 1.784 0.308 0.681 1.000 1.000 CB 0.776 10 residues pruned to eliminate duplicates Z: 15 13.956 1.703 0.384 0.730 0.929 0.857 N 1.386 15 residues pruned to eliminate duplicates Z: 10 12.839 1.868 0.161 0.898 1.000 1.000 CB 1.411 10 residues pruned to eliminate duplicates Z: 11 12.602 1.845 0.057 0.906 1.000 1.000 CB 1.452 14 residues pruned to eliminate duplicates Z: 7 7.967 1.530 0.219 0.815 1.000 0.667 CA 1.327 7 residues pruned to eliminate duplicates Z: 11 14.039 1.735 0.375 0.844 1.000 0.700 CA 1.385 11 residues pruned to eliminate duplicates Z: 8 11.181 1.984 0.576 0.604 1.000 1.000 CB 1.224 14 residues pruned to eliminate duplicates Z: 7 4.606 1.405 0.452 0.456 1.000 1.000 N 0.964 5 residues pruned to eliminate duplicates Z: 6 4.504 1.464 0.284 0.787 0.800 0.600 CB 1.041 4 residues pruned to eliminate duplicates Z: 6 5.662 1.414 0.694 0.821 1.000 0.600 CB 0.800 6 residues pruned to eliminate duplicates 52 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 10 D: 13 E: 12 CC for partial structure against native data = 19.46 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.394, Connect. = 0.550 for dens.mod. cycle 1 = 0.300, Contrast = 0.455, Connect. = 0.579 for dens.mod. cycle 2 = 0.300, Contrast = 0.509, Connect. = 0.625 for dens.mod. cycle 3 = 0.300, Contrast = 0.510, Connect. = 0.633 for dens.mod. cycle 4 = 0.300, Contrast = 0.513, Connect. = 0.640 for dens.mod. cycle 5 = 0.300, Contrast = 0.513, Connect. = 0.646 for dens.mod. cycle 6 = 0.300, Contrast = 0.514, Connect. = 0.652 for dens.mod. cycle 7 = 0.300, Contrast = 0.514, Connect. = 0.655 for dens.mod. cycle 8 = 0.300, Contrast = 0.513, Connect. = 0.658 for dens.mod. cycle 9 = 0.300, Contrast = 0.512, Connect. = 0.659 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 536 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 78 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 18.654 1.847 0.567 0.893 1.000 0.917 CB 1.335 B: 12 6.682 1.585 0.112 0.536 1.000 0.545 CB 1.104 C: 11 10.417 1.504 0.748 0.858 0.900 0.700 N 1.025 D: 6 5.168 1.977 -0.271 0.878 1.000 1.000 CB 1.163 6 residues pruned to eliminate duplicates E: 7 5.621 1.884 0.364 0.388 0.833 0.333 CB 1.207 7 residues pruned to eliminate duplicates F: 8 5.728 1.781 0.319 0.863 1.000 0.857 CB 0.677 G: 8 4.120 1.576 0.390 0.422 0.857 0.571 CB 0.900 H: 13 16.542 1.864 0.430 0.899 1.000 0.917 CB 1.281 12 residues pruned to eliminate duplicates I: 12 10.949 1.829 0.218 0.917 1.000 0.909 CB 1.046 12 residues pruned to eliminate duplicates J: 10 9.569 1.617 0.260 0.832 1.000 0.889 N 1.176 10 residues pruned to eliminate duplicates K: 13 15.636 1.876 0.261 0.877 0.917 0.750 N 1.512 13 residues pruned to eliminate duplicates L: 9 9.964 1.919 0.182 0.786 0.875 0.875 CB 1.380 9 residues pruned to eliminate duplicates M: 6 4.066 1.298 0.717 0.522 0.800 0.400 CA 0.998 N: 7 6.200 1.714 0.302 0.778 1.000 0.833 CB 0.888 O: 8 11.267 1.658 0.493 0.901 1.000 1.000 CB 1.229 8 residues pruned to eliminate duplicates P: 6 4.645 1.613 0.093 0.858 1.000 1.000 CB 0.867 Q: 9 4.916 1.753 0.078 0.432 0.875 0.500 CB 1.128 9 residues pruned to eliminate duplicates R: 11 15.524 1.963 0.287 0.906 1.000 0.900 CB 1.382 11 residues pruned to eliminate duplicates S: 9 9.823 1.688 0.155 0.843 1.000 0.750 CB 1.326 9 residues pruned to eliminate duplicates T: 8 2.256 1.221 0.810 0.345 0.571 0.286 CB 0.800 6 1.408 1.479 0.436 0.291 0.600 0.400 CB 0.625 ? U: 10 13.653 1.993 0.084 0.911 1.000 1.000 CA 1.494 10 residues pruned to eliminate duplicates V: 6 4.028 1.477 0.136 0.551 1.000 0.400 CB 1.021 6 residues pruned to eliminate duplicates W: 8 6.992 1.644 0.553 0.812 0.857 0.571 CB 0.921 9 residues pruned to eliminate duplicates X: 11 13.126 1.910 0.469 0.888 1.000 0.700 CB 1.065 11 residues pruned to eliminate duplicates Y: 6 2.152 1.945 0.195 0.569 0.600 0.600 CB 0.646 Z: 6 2.826 1.316 0.288 0.559 1.000 0.400 CB 0.704 Z: 6 2.004 1.705 0.168 0.133 0.800 0.400 CB 0.888 6 1.963 1.357 0.203 0.367 0.600 0.400 CB 1.033 ? Using tripeptides from previous cycle as seeds Z: 6 2.861 1.537 0.259 0.521 0.800 0.800 CB 0.809 Z: 7 5.014 1.903 0.170 0.659 1.000 0.500 CB 0.793 7 residues pruned to eliminate duplicates Z: 7 4.694 1.899 0.454 0.647 1.000 0.667 CB 0.605 7 residues pruned to eliminate duplicates Z: 8 5.500 1.807 0.350 0.641 0.857 0.714 CB 0.872 8 residues pruned to eliminate duplicates Z: 7 4.148 1.645 0.241 0.489 0.833 0.833 N 1.007 7 residues pruned to eliminate duplicates Z: 9 6.366 1.706 0.356 0.631 0.875 0.500 CB 0.983 5 residues pruned to eliminate duplicates Z: 6 5.072 1.860 0.158 0.662 0.800 0.800 CB 1.133 6 residues pruned to eliminate duplicates Z: 9 7.495 1.762 0.258 0.624 0.875 0.750 CB 1.216 9 residues pruned to eliminate duplicates Z: 10 9.337 1.644 0.544 0.739 1.000 0.778 N 0.990 11 residues pruned to eliminate duplicates Z: 10 11.137 1.685 0.487 0.868 1.000 0.778 CB 1.084 10 residues pruned to eliminate duplicates Z: 9 10.177 1.726 0.537 0.726 1.000 0.750 CB 1.106 10 residues pruned to eliminate duplicates Z: 8 7.798 1.613 0.365 0.869 0.857 0.571 CB 1.141 8 residues pruned to eliminate duplicates Z: 6 3.708 1.856 0.234 0.603 0.800 0.600 CB 0.820 6 residues pruned to eliminate duplicates Z: 9 6.941 1.754 0.309 0.664 0.875 0.625 CB 1.049 9 residues pruned to eliminate duplicates Z: 12 5.470 1.563 0.452 0.591 0.636 0.455 CB 1.046 12 residues pruned to eliminate duplicates Z: 8 7.376 1.968 -0.134 0.885 1.000 0.857 CB 1.181 8 residues pruned to eliminate duplicates Z: 13 11.749 1.826 0.221 0.725 0.917 0.667 CB 1.355 13 residues pruned to eliminate duplicates Z: 8 7.356 1.933 0.034 0.753 1.000 0.857 CB 1.110 8 residues pruned to eliminate duplicates Z: 8 7.423 1.978 -0.186 0.863 1.000 0.857 CB 1.279 8 residues pruned to eliminate duplicates Z: 12 15.270 1.994 0.184 0.882 0.909 0.909 CB 1.553 12 residues pruned to eliminate duplicates Z: 13 17.779 1.901 0.379 0.790 1.000 0.833 CA 1.518 13 residues pruned to eliminate duplicates Z: 13 20.689 1.921 0.432 0.884 1.000 0.833 CB 1.568 13 residues pruned to eliminate duplicates Z: 13 18.457 1.935 0.262 0.903 1.000 0.917 N 1.556 13 residues pruned to eliminate duplicates Z: 15 12.080 1.708 0.420 0.701 1.000 0.571 CB 1.108 15 residues pruned to eliminate duplicates Z: 14 16.138 1.856 0.643 0.756 1.000 0.769 CB 1.169 14 residues pruned to eliminate duplicates Z: 13 19.878 1.906 0.635 0.855 1.000 0.833 CB 1.359 13 residues pruned to eliminate duplicates Z: 6 3.314 1.560 0.693 0.269 0.600 0.400 CB 1.216 6 residues pruned to eliminate duplicates Z: 6 11.515 2.105 0.471 0.644 1.000 0.600 CB 1.454 6 residues pruned to eliminate duplicates Z: 8 11.319 1.921 0.379 0.640 1.000 0.857 CB 1.417 15 residues pruned to eliminate duplicates Z: 7 8.755 1.417 0.685 0.847 1.000 0.667 CA 1.111 Z: 6 7.551 1.427 0.665 0.779 1.000 0.800 CB 1.111 11 residues pruned to eliminate duplicates Z: 7 4.306 1.242 0.524 0.822 1.000 0.667 N 0.702 58 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 9 D: 9 E: 14 F: 13 CC for partial structure against native data = 19.43 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.379, Connect. = 0.551 for dens.mod. cycle 1 = 0.300, Contrast = 0.442, Connect. = 0.577 for dens.mod. cycle 2 = 0.300, Contrast = 0.500, Connect. = 0.624 for dens.mod. cycle 3 = 0.300, Contrast = 0.505, Connect. = 0.633 for dens.mod. cycle 4 = 0.300, Contrast = 0.511, Connect. = 0.642 for dens.mod. cycle 5 = 0.300, Contrast = 0.512, Connect. = 0.649 for dens.mod. cycle 6 = 0.300, Contrast = 0.514, Connect. = 0.655 for dens.mod. cycle 7 = 0.300, Contrast = 0.513, Connect. = 0.659 for dens.mod. cycle 8 = 0.300, Contrast = 0.514, Connect. = 0.661 for dens.mod. cycle 9 = 0.300, Contrast = 0.512, Connect. = 0.662 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 540 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 89 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 12.656 1.783 0.423 0.811 1.000 0.692 CB 1.056 B: 13 16.464 1.824 0.360 0.903 1.000 0.917 CB 1.365 12 residues pruned to eliminate duplicates C: 14 15.122 1.852 0.497 0.827 0.923 0.692 CB 1.234 14 residues pruned to eliminate duplicates D: 12 6.153 1.657 0.269 0.411 0.818 0.545 CB 1.184 E: 6 12.411 1.744 0.817 0.736 1.000 1.000 N 1.417 F: 13 16.111 1.917 0.403 0.873 1.000 0.917 CB 1.260 15 residues pruned to eliminate duplicates G: 9 3.976 1.602 0.337 0.346 1.000 0.375 CB 0.775 H: 13 13.567 1.837 0.466 0.827 0.917 0.583 CB 1.195 12 residues pruned to eliminate duplicates I: 14 18.029 1.826 0.458 0.861 1.000 0.615 N 1.380 14 residues pruned to eliminate duplicates J: 7 5.132 1.317 0.693 0.772 0.833 0.833 C 0.887 5 residues pruned to eliminate duplicates K: 10 11.493 1.731 0.889 0.538 0.889 0.667 CB 1.270 11 residues pruned to eliminate duplicates L: 6 4.571 1.705 0.250 0.509 0.800 0.600 CB 1.188 9 residues pruned to eliminate duplicates M: 6 6.763 1.809 0.307 0.864 1.000 1.000 CB 0.938 6 residues pruned to eliminate duplicates N: 11 5.604 1.657 0.278 0.298 0.900 0.500 CB 1.165 11 residues pruned to eliminate duplicates O: 11 8.725 1.792 0.166 0.882 1.000 0.800 CB 0.955 6 0.706 1.341 0.600 0.659 0.800 0.800 CB 0.159 ? P: 9 7.277 1.652 0.357 0.909 1.000 0.875 CB 0.814 10 1.997 1.368 0.046 0.383 0.889 0.556 CB 0.593 ? Q: 9 4.854 1.538 -0.039 0.575 0.875 0.750 CB 1.234 6 1.117 1.412 0.119 0.479 0.800 0.400 CB 0.404 ? 7 1.783 1.384 0.883 0.337 0.667 0.500 CB 0.501 ? R: 6 8.423 1.592 0.753 0.770 1.000 0.800 CB 1.063 6 1.105 1.115 0.082 0.281 1.000 0.800 C 0.525 ? 6 1.570 1.584 0.173 0.401 0.600 0.400 N 0.699 ? S: 6 3.441 1.639 0.154 0.409 1.000 0.600 N 0.894 T: 6 2.226 1.287 0.081 0.494 1.000 0.600 CB 0.720 U: 9 8.107 1.597 0.630 0.829 0.875 0.625 N 0.947 9 residues pruned to eliminate duplicates V: 6 3.943 1.679 0.347 0.829 1.000 1.000 CB 0.586 6 residues pruned to eliminate duplicates W: 7 2.391 1.527 0.550 0.324 1.000 0.500 CB 0.500 7 1.144 1.500 0.125 0.250 0.667 0.667 CB 0.554 ? Using tripeptides from previous cycle as seeds X: 7 2.474 1.640 0.222 0.310 0.667 0.500 CB 0.934 7 residues pruned to eliminate duplicates Y: 8 5.593 1.755 0.342 0.428 0.857 0.571 CB 1.128 9 residues pruned to eliminate duplicates Z: 6 5.207 1.816 0.186 0.640 0.800 0.400 CB 1.185 7 residues pruned to eliminate duplicates Z: 6 9.428 1.873 0.509 0.747 1.000 0.400 CB 1.197 5 residues pruned to eliminate duplicates Z: 8 5.389 1.526 0.554 0.493 0.857 0.571 CB 1.009 4 residues pruned to eliminate duplicates Z: 10 10.662 1.689 0.256 0.848 1.000 0.889 CB 1.243 6 residues pruned to eliminate duplicates Z: 10 8.617 1.640 0.275 0.841 1.000 0.889 N 1.025 10 residues pruned to eliminate duplicates Z: 11 8.705 1.621 0.559 0.720 0.900 0.800 CB 0.991 11 residues pruned to eliminate duplicates Z: 10 7.859 1.563 0.283 0.684 1.000 0.778 N 1.103 10 residues pruned to eliminate duplicates Z: 10 8.845 1.702 0.375 0.791 0.889 0.778 N 1.098 10 residues pruned to eliminate duplicates Z: 8 5.796 1.710 0.463 0.344 0.857 0.429 N 1.211 8 residues pruned to eliminate duplicates Z: 8 6.207 1.695 0.428 0.396 0.857 0.429 N 1.262 8 residues pruned to eliminate duplicates Z: 16 12.426 1.710 0.418 0.652 0.933 0.533 CB 1.231 16 residues pruned to eliminate duplicates Z: 12 13.855 1.928 0.345 0.838 1.000 0.636 CB 1.204 12 residues pruned to eliminate duplicates Z: 16 12.194 1.798 0.361 0.628 0.933 0.533 CB 1.223 16 residues pruned to eliminate duplicates Z: 14 15.835 1.841 0.520 0.751 1.000 0.692 CB 1.255 14 residues pruned to eliminate duplicates Z: 13 14.599 1.954 0.428 0.750 0.917 0.750 CB 1.318 13 residues pruned to eliminate duplicates Z: 13 9.878 1.888 0.433 0.650 0.750 0.583 CB 1.222 13 residues pruned to eliminate duplicates Z: 16 13.114 1.818 0.523 0.631 0.933 0.667 CB 1.159 16 residues pruned to eliminate duplicates Z: 15 15.113 1.836 0.671 0.675 0.929 0.643 CB 1.206 15 residues pruned to eliminate duplicates Z: 13 11.943 1.915 0.179 0.776 1.000 0.667 CB 1.196 13 residues pruned to eliminate duplicates Z: 15 9.041 1.772 0.487 0.648 0.857 0.714 CB 0.932 15 residues pruned to eliminate duplicates Z: 14 17.292 1.849 0.533 0.731 1.000 0.769 CB 1.374 14 residues pruned to eliminate duplicates Z: 14 17.162 1.890 0.361 0.909 1.000 0.923 CB 1.313 14 residues pruned to eliminate duplicates Z: 9 8.343 1.827 0.239 0.524 1.000 0.625 CB 1.272 16 residues pruned to eliminate duplicates Z: 9 6.913 1.852 0.082 0.442 1.000 0.500 CB 1.295 9 residues pruned to eliminate duplicates Z: 9 11.438 1.858 0.611 0.677 1.000 0.875 CB 1.148 7 residues pruned to eliminate duplicates Z: 7 6.793 1.509 0.470 0.482 1.000 1.000 CA 1.273 7 residues pruned to eliminate duplicates 6 1.811 1.025 0.321 0.779 0.800 0.600 CB 0.585 ? 60 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 10 D: 12 E: 14 F: 10 CC for partial structure against native data = 21.47 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.389, Connect. = 0.547 for dens.mod. cycle 1 = 0.300, Contrast = 0.444, Connect. = 0.577 for dens.mod. cycle 2 = 0.300, Contrast = 0.499, Connect. = 0.621 for dens.mod. cycle 3 = 0.300, Contrast = 0.503, Connect. = 0.632 for dens.mod. cycle 4 = 0.300, Contrast = 0.508, Connect. = 0.642 for dens.mod. cycle 5 = 0.300, Contrast = 0.509, Connect. = 0.645 for dens.mod. cycle 6 = 0.300, Contrast = 0.510, Connect. = 0.651 for dens.mod. cycle 7 = 0.300, Contrast = 0.509, Connect. = 0.658 for dens.mod. cycle 8 = 0.300, Contrast = 0.510, Connect. = 0.658 for dens.mod. cycle 9 = 0.300, Contrast = 0.509, Connect. = 0.661 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 543 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 86 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 8.013 1.712 0.280 0.809 1.000 0.778 CB 0.931 B: 14 13.997 1.749 0.532 0.777 0.923 0.538 CB 1.229 10 residues pruned to eliminate duplicates C: 6 8.112 1.773 0.976 0.584 0.800 0.800 N 1.194 D: 8 4.919 1.803 0.091 0.347 0.714 0.571 CB 1.561 E: 14 14.081 1.756 0.531 0.789 0.923 0.538 CB 1.221 14 residues pruned to eliminate duplicates F: 12 11.115 1.886 0.357 0.870 0.909 0.818 CB 1.051 12 residues pruned to eliminate duplicates G: 6 2.971 1.606 0.074 0.294 1.000 0.600 N 0.970 H: 7 6.220 1.871 0.322 0.445 0.833 0.500 N 1.304 8 residues pruned to eliminate duplicates I: 9 6.971 1.831 0.064 0.810 0.875 0.500 CB 1.104 J: 7 11.247 1.643 0.568 0.767 1.000 0.667 CA 1.406 K: 7 3.818 1.403 0.191 0.636 0.833 0.667 CA 0.985 7 residues pruned to eliminate duplicates L: 6 2.934 1.834 -0.128 0.468 0.800 0.400 CB 1.060 6 residues pruned to eliminate duplicates M: 8 6.500 1.832 0.226 0.605 0.857 0.571 CB 1.155 8 residues pruned to eliminate duplicates N: 14 14.433 1.745 0.350 0.879 1.000 0.923 CB 1.232 14 residues pruned to eliminate duplicates O: 9 9.787 1.858 0.085 0.916 1.000 1.000 CB 1.212 9 residues pruned to eliminate duplicates 6 1.406 1.303 0.904 0.496 0.800 0.400 CB 0.318 ? P: 6 6.634 1.743 1.007 0.683 0.800 0.800 CB 0.896 6 residues pruned to eliminate duplicates Q: 13 15.795 1.832 0.392 0.903 1.000 1.000 N 1.274 13 residues pruned to eliminate duplicates R: 8 2.447 1.564 0.502 0.524 0.714 0.714 CB 0.538 8 residues pruned to eliminate duplicates S: 12 16.372 1.832 0.415 0.870 1.000 0.727 CB 1.390 12 residues pruned to eliminate duplicates T: 8 3.810 1.661 0.438 0.476 0.857 0.571 CB 0.720 7 1.694 1.400 0.643 0.350 0.667 0.500 CB 0.531 ? U: 8 10.463 1.934 0.345 0.879 1.000 1.000 CB 1.103 8 residues pruned to eliminate duplicates V: 7 4.739 1.490 0.101 0.496 1.000 0.667 CB 1.184 W: 7 3.281 1.641 0.712 0.251 1.000 0.500 CB 0.634 X: 9 7.226 1.815 0.173 0.466 1.000 0.500 CB 1.243 15 residues pruned to eliminate duplicates Y: 11 4.256 1.628 0.287 0.610 0.700 0.700 CB 0.827 11 residues pruned to eliminate duplicates Z: 6 2.620 1.451 0.593 0.456 0.800 0.800 CB 0.663 6 1.512 1.243 0.535 0.298 0.800 0.400 N 0.555 ? Using tripeptides from previous cycle as seeds Z: 6 2.344 1.588 0.168 0.378 0.800 0.200 CB 0.805 Z: 6 7.901 1.545 0.694 0.751 1.000 1.000 CB 1.080 Z: 8 4.667 1.581 0.235 0.529 0.857 0.714 N 1.024 8 residues pruned to eliminate duplicates Z: 8 6.480 1.645 0.691 0.554 0.714 0.571 N 1.170 7 residues pruned to eliminate duplicates Z: 8 6.386 1.630 0.401 0.766 0.857 0.714 CB 0.974 Z: 8 9.853 1.719 0.316 0.834 1.000 0.857 CB 1.234 11 residues pruned to eliminate duplicates Z: 9 9.301 1.695 0.282 0.796 0.875 0.750 CB 1.334 9 residues pruned to eliminate duplicates Z: 9 9.349 1.761 0.289 0.748 0.875 0.750 CB 1.334 9 residues pruned to eliminate duplicates Z: 11 11.330 1.712 0.443 0.775 1.000 0.800 CB 1.138 11 residues pruned to eliminate duplicates Z: 11 7.512 1.637 0.466 0.652 0.800 0.600 CB 1.074 11 residues pruned to eliminate duplicates Z: 10 7.403 1.751 0.399 0.563 0.778 0.444 CB 1.218 10 residues pruned to eliminate duplicates Z: 7 4.818 1.617 0.129 0.461 1.000 0.667 N 1.121 7 residues pruned to eliminate duplicates Z: 8 3.539 1.524 0.058 0.535 0.857 0.857 N 0.935 Z: 12 11.726 1.539 0.634 0.809 0.909 0.636 N 1.181 20 residues pruned to eliminate duplicates Z: 10 4.070 1.598 0.014 0.605 0.889 0.667 CB 0.852 10 residues pruned to eliminate duplicates Z: 13 14.790 1.858 0.443 0.771 1.000 0.750 CB 1.253 13 residues pruned to eliminate duplicates Z: 14 18.411 1.777 0.738 0.850 1.000 0.615 CB 1.225 14 residues pruned to eliminate duplicates Z: 9 8.964 1.780 0.173 0.833 1.000 0.750 CB 1.139 9 residues pruned to eliminate duplicates Z: 14 14.638 1.785 0.453 0.816 0.923 0.615 CB 1.288 14 residues pruned to eliminate duplicates Z: 15 12.447 1.782 0.464 0.650 0.929 0.571 CB 1.195 15 residues pruned to eliminate duplicates Z: 13 15.256 1.804 0.443 0.847 1.000 0.833 CB 1.256 13 residues pruned to eliminate duplicates Z: 14 13.887 1.812 0.511 0.741 0.923 0.538 CB 1.228 14 residues pruned to eliminate duplicates Z: 14 13.129 1.781 0.535 0.717 1.000 0.462 CB 1.095 14 residues pruned to eliminate duplicates Z: 14 15.008 1.816 0.439 0.763 1.000 0.692 CB 1.261 14 residues pruned to eliminate duplicates Z: 8 9.730 1.691 0.659 0.546 1.000 0.571 N 1.253 8 residues pruned to eliminate duplicates Z: 6 5.040 1.654 0.648 0.661 0.800 0.800 N 0.891 6 residues pruned to eliminate duplicates Z: 7 6.667 1.919 0.135 0.468 1.000 0.500 CB 1.290 7 residues pruned to eliminate duplicates Z: 7 7.286 1.944 0.396 0.583 0.833 0.667 CB 1.215 7 residues pruned to eliminate duplicates Z: 10 4.196 1.160 0.289 0.628 1.000 0.667 N 0.830 7 residues pruned to eliminate duplicates Z: 7 3.779 1.196 0.195 0.820 1.000 0.667 CB 0.818 7 residues pruned to eliminate duplicates Z: 7 6.167 1.340 0.468 0.744 1.000 0.667 CB 1.029 7 residues pruned to eliminate duplicates 44 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 14 E: 11 CC for partial structure against native data = 14.76 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.411, Connect. = 0.534 for dens.mod. cycle 1 = 0.300, Contrast = 0.475, Connect. = 0.567 for dens.mod. cycle 2 = 0.300, Contrast = 0.518, Connect. = 0.610 for dens.mod. cycle 3 = 0.300, Contrast = 0.517, Connect. = 0.619 for dens.mod. cycle 4 = 0.300, Contrast = 0.518, Connect. = 0.632 for dens.mod. cycle 5 = 0.300, Contrast = 0.520, Connect. = 0.640 for dens.mod. cycle 6 = 0.300, Contrast = 0.521, Connect. = 0.648 for dens.mod. cycle 7 = 0.300, Contrast = 0.521, Connect. = 0.651 for dens.mod. cycle 8 = 0.300, Contrast = 0.521, Connect. = 0.655 for dens.mod. cycle 9 = 0.300, Contrast = 0.521, Connect. = 0.657 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 544 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 91 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 10.307 1.677 0.395 0.852 0.917 0.917 CB 1.026 B: 8 15.179 1.722 0.783 0.755 1.000 0.571 CB 1.488 C: 7 8.120 1.631 0.390 0.624 1.000 0.833 N 1.301 7 residues pruned to eliminate duplicates D: 6 8.129 1.785 0.348 0.832 0.800 0.600 CA 1.417 6 residues pruned to eliminate duplicates E: 7 5.804 1.830 0.323 0.589 0.833 0.500 N 1.079 F: 14 16.379 1.733 0.608 0.858 1.000 0.615 CB 1.200 13 residues pruned to eliminate duplicates G: 13 4.725 1.556 0.083 0.776 1.000 0.667 CB 0.635 13 residues pruned to eliminate duplicates H: 6 3.348 1.477 0.340 0.665 0.800 0.400 CB 0.812 I: 8 3.506 1.421 0.323 0.538 0.857 0.571 CA 0.793 5 residues pruned to eliminate duplicates J: 11 9.126 1.764 0.169 0.806 1.000 0.700 CB 1.072 11 residues pruned to eliminate duplicates K: 6 7.157 1.824 0.029 0.832 1.000 1.000 CB 1.280 6 residues pruned to eliminate duplicates L: 6 7.624 1.560 0.518 0.822 1.000 0.800 CB 1.089 6 residues pruned to eliminate duplicates M: 7 3.233 1.448 0.174 0.739 0.833 0.667 CB 0.753 N: 8 8.642 1.660 0.385 0.846 1.000 0.857 N 1.055 8 residues pruned to eliminate duplicates O: 7 3.197 1.483 0.958 0.243 0.500 0.500 CA 1.209 P: 6 3.848 1.861 0.160 0.410 1.000 0.800 CB 0.876 Q: 6 2.636 1.452 0.477 0.298 0.600 0.400 N 1.147 R: 13 8.348 1.674 0.094 0.913 1.000 0.833 CB 0.931 13 residues pruned to eliminate duplicates S: 6 5.527 1.519 0.583 0.688 0.800 0.800 CB 1.081 6 residues pruned to eliminate duplicates 6 1.815 1.312 0.430 0.299 0.800 0.800 CB 0.677 ? Using tripeptides from previous cycle as seeds T: 9 9.887 1.693 0.823 0.466 0.875 0.625 N 1.340 9 residues pruned to eliminate duplicates U: 7 3.463 1.692 0.488 0.352 0.667 0.333 N 0.989 7 residues pruned to eliminate duplicates V: 8 6.476 1.672 0.519 0.548 0.714 0.429 N 1.287 W: 6 5.456 1.615 0.335 0.660 0.800 0.400 C 1.219 X: 6 5.342 1.322 0.613 0.809 1.000 0.800 CA 0.855 Y: 6 4.996 1.322 0.632 0.734 1.000 0.800 CA 0.840 6 residues pruned to eliminate duplicates Z: 15 10.767 1.724 0.350 0.689 0.929 0.643 CB 1.120 15 residues pruned to eliminate duplicates Z: 13 11.066 1.778 0.367 0.786 0.917 0.583 CB 1.114 13 residues pruned to eliminate duplicates Z: 13 11.215 1.764 0.524 0.717 0.917 0.583 CB 1.079 13 residues pruned to eliminate duplicates Z: 8 4.271 1.907 -0.346 0.793 1.000 0.714 CB 1.001 8 residues pruned to eliminate duplicates Z: 15 9.319 1.713 0.335 0.777 0.929 0.500 CB 0.918 15 residues pruned to eliminate duplicates Z: 15 9.093 1.741 0.198 0.726 0.929 0.714 CB 1.024 15 residues pruned to eliminate duplicates Z: 11 7.642 1.565 0.649 0.615 1.000 0.600 CB 0.839 11 residues pruned to eliminate duplicates Z: 15 8.810 1.656 0.475 0.611 0.929 0.500 CB 0.935 15 residues pruned to eliminate duplicates Z: 8 4.198 1.306 0.692 0.545 0.857 0.286 CB 0.802 8 residues pruned to eliminate duplicates Z: 7 6.579 1.535 0.824 0.555 0.833 0.500 CB 1.091 7 residues pruned to eliminate duplicates Z: 14 8.145 1.723 0.432 0.772 0.692 0.308 CB 1.040 14 residues pruned to eliminate duplicates Z: 6 5.260 1.452 0.765 0.774 1.000 0.600 CB 0.721 6 residues pruned to eliminate duplicates Z: 9 8.703 1.873 0.415 0.554 0.875 0.500 CB 1.259 10 residues pruned to eliminate duplicates Z: 6 4.593 1.660 0.422 0.369 1.000 0.800 N 1.001 6 residues pruned to eliminate duplicates Z: 7 7.781 1.815 0.242 0.564 1.000 0.500 CB 1.325 7 residues pruned to eliminate duplicates Z: 10 8.308 1.878 0.385 0.544 0.889 0.444 CB 1.147 9 residues pruned to eliminate duplicates Z: 6 5.214 1.616 0.088 0.832 1.000 0.600 CB 0.995 5 residues pruned to eliminate duplicates Z: 8 4.073 1.319 0.161 0.877 1.000 0.857 CB 0.730 5 residues pruned to eliminate duplicates Z: 6 4.222 1.274 0.182 0.878 1.000 1.000 N 0.910 6 residues pruned to eliminate duplicates Z: 10 7.834 1.887 0.330 0.583 0.778 0.778 CB 1.235 10 residues pruned to eliminate duplicates 45 residues left after pruning, divided into chains as follows: A: 8 B: 14 C: 6 D: 6 E: 11 CC for partial structure against native data = 16.32 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.410, Connect. = 0.541 for dens.mod. cycle 1 = 0.300, Contrast = 0.474, Connect. = 0.575 for dens.mod. cycle 2 = 0.300, Contrast = 0.522, Connect. = 0.617 for dens.mod. cycle 3 = 0.300, Contrast = 0.521, Connect. = 0.629 for dens.mod. cycle 4 = 0.300, Contrast = 0.523, Connect. = 0.641 for dens.mod. cycle 5 = 0.300, Contrast = 0.525, Connect. = 0.645 for dens.mod. cycle 6 = 0.300, Contrast = 0.526, Connect. = 0.652 for dens.mod. cycle 7 = 0.300, Contrast = 0.526, Connect. = 0.651 for dens.mod. cycle 8 = 0.300, Contrast = 0.526, Connect. = 0.657 for dens.mod. cycle 9 = 0.300, Contrast = 0.525, Connect. = 0.659 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 561 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 94 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 14.140 1.734 0.318 0.860 1.000 0.857 CB 1.215 B: 7 9.271 1.878 0.243 0.821 0.833 0.500 CB 1.473 7 residues pruned to eliminate duplicates C: 15 10.880 1.641 0.363 0.881 0.929 0.786 CB 1.014 15 residues pruned to eliminate duplicates D: 6 7.582 1.633 0.512 0.655 1.000 0.600 CB 1.189 E: 8 5.854 1.976 0.735 0.537 0.857 0.714 CB 0.726 8 residues pruned to eliminate duplicates F: 15 13.317 1.675 0.557 0.808 0.857 0.714 N 1.218 16 residues pruned to eliminate duplicates G: 9 6.730 1.847 0.170 0.486 0.875 0.500 CB 1.277 H: 16 12.930 1.657 0.278 0.874 1.000 0.667 CB 1.147 15 residues pruned to eliminate duplicates I: 7 8.137 1.631 1.036 0.676 0.833 0.667 N 1.021 6 1.563 1.308 0.029 0.413 0.800 0.800 CB 0.711 ? J: 11 11.527 1.661 0.378 0.833 1.000 0.600 CB 1.195 11 residues pruned to eliminate duplicates K: 6 2.993 2.068 -0.238 0.332 0.800 0.600 CB 1.276 L: 8 6.075 1.797 0.271 0.446 0.857 0.571 CB 1.240 12 residues pruned to eliminate duplicates M: 7 4.211 1.485 0.412 0.727 0.833 0.833 N 0.802 6 residues pruned to eliminate duplicates N: 8 4.927 1.587 -0.127 0.736 0.857 0.714 N 1.269 8 residues pruned to eliminate duplicates O: 13 16.040 1.714 0.621 0.809 1.000 0.750 CA 1.274 14 residues pruned to eliminate duplicates P: 13 7.947 1.539 0.802 0.427 1.000 0.583 CB 0.893 10 residues pruned to eliminate duplicates Q: 6 3.278 1.279 0.029 0.691 1.000 0.800 CA 0.935 R: 7 4.545 1.512 0.184 0.409 1.000 0.500 CB 1.140 S: 11 4.764 1.340 0.174 0.745 1.000 0.700 CB 0.769 5 residues pruned to eliminate duplicates T: 6 2.147 1.275 0.014 0.488 0.800 0.400 N 0.940 U: 6 3.663 1.777 0.083 0.374 1.000 0.600 CB 0.974 5 residues pruned to eliminate duplicates V: 14 12.834 1.722 0.725 0.794 0.846 0.615 N 1.095 14 residues pruned to eliminate duplicates W: 6 5.295 1.575 0.476 0.722 0.800 0.600 CB 1.042 X: 10 8.288 1.737 0.238 0.863 1.000 0.778 CB 0.942 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Y: 6 6.102 1.888 0.187 0.281 1.000 0.400 O 1.558 6 residues pruned to eliminate duplicates Z: 7 8.239 1.749 0.299 0.604 1.000 0.667 CA 1.341 7 residues pruned to eliminate duplicates Z: 8 5.810 1.513 0.566 0.437 0.857 0.714 N 1.154 8 residues pruned to eliminate duplicates Z: 7 8.711 1.765 0.551 0.515 1.000 0.667 N 1.280 9 residues pruned to eliminate duplicates Z: 8 8.987 1.492 0.692 0.837 1.000 0.857 CB 1.007 6 residues pruned to eliminate duplicates Z: 6 5.185 1.627 0.375 0.812 0.800 0.600 N 0.988 6 residues pruned to eliminate duplicates Z: 16 13.010 1.739 0.445 0.782 0.867 0.667 CB 1.204 16 residues pruned to eliminate duplicates Z: 15 14.830 1.807 0.295 0.828 0.929 0.786 CB 1.374 15 residues pruned to eliminate duplicates Z: 17 16.265 1.731 0.475 0.751 1.000 0.625 CB 1.273 14 residues pruned to eliminate duplicates Z: 16 16.480 1.680 0.583 0.875 1.000 0.800 CB 1.164 15 residues pruned to eliminate duplicates Z: 16 16.646 1.697 0.490 0.854 1.000 0.733 CB 1.255 16 residues pruned to eliminate duplicates Z: 15 13.463 1.774 0.338 0.754 1.000 0.714 CB 1.209 15 residues pruned to eliminate duplicates Z: 17 9.066 1.700 0.255 0.716 0.875 0.625 CB 0.998 17 residues pruned to eliminate duplicates Z: 9 4.671 1.482 0.268 0.578 1.000 0.625 CB 0.815 9 residues pruned to eliminate duplicates Z: 6 8.222 1.795 0.225 0.619 1.000 0.600 C 1.494 6 residues pruned to eliminate duplicates Z: 9 5.037 1.752 0.622 0.370 0.875 0.625 CB 0.823 9 residues pruned to eliminate duplicates Z: 7 10.355 1.730 0.606 0.741 1.000 0.833 N 1.226 7 residues pruned to eliminate duplicates Z: 8 7.471 1.553 0.707 0.714 0.857 0.429 N 1.024 8 residues pruned to eliminate duplicates Z: 10 4.152 1.700 0.253 0.299 0.778 0.444 CB 1.045 7 residues pruned to eliminate duplicates Z: 6 4.758 1.608 0.264 0.795 1.000 0.800 CB 0.808 Z: 7 5.219 1.636 0.298 0.860 1.000 1.000 CB 0.738 6 residues pruned to eliminate duplicates Z: 7 2.213 1.592 -0.055 0.646 1.000 0.833 CB 0.524 Z: 6 2.686 1.554 -0.168 0.806 1.000 0.800 CB 0.712 6 residues pruned to eliminate duplicates 50 residues left after pruning, divided into chains as follows: A: 11 B: 6 C: 8 D: 18 E: 7 CC for partial structure against native data = 17.36 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.396, Connect. = 0.547 for dens.mod. cycle 1 = 0.300, Contrast = 0.447, Connect. = 0.566 for dens.mod. cycle 2 = 0.300, Contrast = 0.505, Connect. = 0.610 for dens.mod. cycle 3 = 0.300, Contrast = 0.512, Connect. = 0.624 for dens.mod. cycle 4 = 0.300, Contrast = 0.518, Connect. = 0.631 for dens.mod. cycle 5 = 0.300, Contrast = 0.521, Connect. = 0.639 for dens.mod. cycle 6 = 0.300, Contrast = 0.523, Connect. = 0.644 for dens.mod. cycle 7 = 0.300, Contrast = 0.524, Connect. = 0.648 for dens.mod. cycle 8 = 0.300, Contrast = 0.525, Connect. = 0.653 for dens.mod. cycle 9 = 0.300, Contrast = 0.525, Connect. = 0.656 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 550 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 80 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 11.126 1.772 0.657 0.698 0.750 0.375 CB 1.491 B: 14 11.264 1.691 0.591 0.833 0.846 0.692 CB 1.030 C: 6 12.346 1.700 0.739 0.787 1.000 0.800 CB 1.450 6 residues pruned to eliminate duplicates D: 6 5.664 1.563 0.379 0.738 0.800 0.600 N 1.187 E: 6 5.625 1.847 0.212 0.405 1.000 0.800 CB 1.242 F: 10 3.970 1.508 0.229 0.636 0.778 0.444 CB 0.807 G: 9 8.752 1.538 0.257 0.882 1.000 0.750 CA 1.158 9 residues pruned to eliminate duplicates H: 7 5.956 1.810 0.071 0.777 0.667 0.667 N 1.473 7 residues pruned to eliminate duplicates I: 9 4.387 1.819 0.058 0.415 1.000 0.625 CB 0.881 6 residues pruned to eliminate duplicates 6 0.699 1.352 0.453 0.100 0.600 0.200 CB 0.442 ? J: 9 10.193 1.749 0.304 0.690 0.875 0.250 CB 1.517 9 residues pruned to eliminate duplicates K: 11 6.282 1.740 0.118 0.500 1.000 0.700 CB 1.021 9 residues pruned to eliminate duplicates L: 13 12.097 1.736 0.493 0.868 1.000 0.750 CB 0.984 14 residues pruned to eliminate duplicates 7 1.558 1.154 0.424 0.087 0.833 0.333 C 0.792 ? M: 6 6.360 1.758 0.819 0.618 1.000 0.600 CB 0.796 N: 8 3.315 1.550 0.700 0.603 0.857 0.571 CB 0.503 O: 7 2.541 1.373 0.504 0.360 0.667 0.333 CB 0.876 P: 14 9.991 1.732 0.291 0.853 1.000 0.769 CB 0.915 14 residues pruned to eliminate duplicates Q: 12 10.305 1.726 0.424 0.556 0.818 0.455 CB 1.463 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds R: 8 5.512 1.910 0.273 0.607 1.000 0.429 CB 0.774 7 residues pruned to eliminate duplicates S: 9 12.709 1.831 0.613 0.776 0.875 0.375 N 1.363 12 residues pruned to eliminate duplicates T: 8 16.081 1.899 0.642 0.776 1.000 0.571 N 1.528 9 residues pruned to eliminate duplicates U: 9 12.423 1.651 0.764 0.865 0.875 0.625 N 1.262 8 residues pruned to eliminate duplicates V: 8 14.032 1.706 0.775 0.863 1.000 0.857 N 1.285 8 residues pruned to eliminate duplicates W: 9 7.713 1.727 0.362 0.691 0.750 0.500 N 1.298 9 residues pruned to eliminate duplicates X: 11 7.074 1.708 0.263 0.645 0.700 0.400 CB 1.294 11 residues pruned to eliminate duplicates Y: 16 7.801 1.578 0.274 0.659 0.867 0.667 CB 0.997 12 residues pruned to eliminate duplicates Z: 16 10.615 1.674 0.372 0.831 0.933 0.867 CB 0.962 17 residues pruned to eliminate duplicates Z: 16 12.663 1.652 0.377 0.873 1.000 0.800 CB 1.047 16 residues pruned to eliminate duplicates Z: 16 5.494 1.495 0.289 0.592 0.867 0.467 CB 0.778 16 residues pruned to eliminate duplicates Z: 13 10.850 1.789 0.277 0.793 0.917 0.667 CB 1.157 13 residues pruned to eliminate duplicates Z: 9 6.053 1.782 0.519 0.644 0.875 0.750 CB 0.790 9 residues pruned to eliminate duplicates Z: 13 11.517 1.796 0.401 0.833 1.000 0.750 CB 0.991 14 residues pruned to eliminate duplicates Z: 15 12.386 1.677 0.560 0.805 0.929 0.714 CB 1.043 15 residues pruned to eliminate duplicates Z: 14 15.918 1.758 0.680 0.816 1.000 0.769 CB 1.136 15 residues pruned to eliminate duplicates Z: 14 11.883 1.756 0.390 0.849 0.923 0.769 CB 1.084 14 residues pruned to eliminate duplicates Z: 14 14.482 1.789 0.579 0.847 0.923 0.692 CB 1.144 14 residues pruned to eliminate duplicates Z: 15 11.977 1.756 0.401 0.841 1.000 0.714 CB 0.971 15 residues pruned to eliminate duplicates Z: 14 14.150 1.748 0.546 0.848 1.000 0.769 CB 1.078 14 residues pruned to eliminate duplicates Z: 14 13.219 1.787 0.554 0.864 1.000 0.923 CB 0.969 14 residues pruned to eliminate duplicates 35 residues left after pruning, divided into chains as follows: A: 12 B: 9 C: 14 CC for partial structure against native data = 10.63 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.445, Connect. = 0.519 for dens.mod. cycle 1 = 0.300, Contrast = 0.511, Connect. = 0.556 for dens.mod. cycle 2 = 0.300, Contrast = 0.539, Connect. = 0.601 for dens.mod. cycle 3 = 0.300, Contrast = 0.536, Connect. = 0.619 for dens.mod. cycle 4 = 0.300, Contrast = 0.533, Connect. = 0.629 for dens.mod. cycle 5 = 0.300, Contrast = 0.531, Connect. = 0.639 for dens.mod. cycle 6 = 0.300, Contrast = 0.529, Connect. = 0.643 for dens.mod. cycle 7 = 0.300, Contrast = 0.525, Connect. = 0.647 for dens.mod. cycle 8 = 0.300, Contrast = 0.522, Connect. = 0.649 for dens.mod. cycle 9 = 0.300, Contrast = 0.520, Connect. = 0.652 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 563 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 77 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 14.220 1.792 0.968 0.813 1.000 0.667 N 1.254 B: 12 12.955 1.878 0.160 0.831 1.000 0.818 CB 1.348 C: 10 14.294 2.042 0.327 0.738 1.000 0.333 N 1.421 12 residues pruned to eliminate duplicates D: 6 5.098 1.670 0.293 0.830 0.600 0.600 N 1.322 6 residues pruned to eliminate duplicates E: 8 10.560 2.247 -0.180 0.918 1.000 1.000 CB 1.527 8 residues pruned to eliminate duplicates F: 12 8.773 1.727 0.107 0.861 0.818 0.545 N 1.242 12 residues pruned to eliminate duplicates G: 6 2.276 1.275 0.494 0.600 0.600 0.600 CB 0.810 H: 9 2.676 1.379 0.460 0.191 0.750 0.375 N 0.907 I: 7 11.099 1.726 0.333 0.876 1.000 1.000 N 1.432 7 residues pruned to eliminate duplicates J: 8 6.045 1.467 0.305 0.705 0.857 0.286 CA 1.155 K: 7 7.260 2.000 -0.160 0.809 1.000 0.833 CB 1.348 7 residues pruned to eliminate duplicates L: 8 4.391 1.642 0.279 0.406 1.000 0.571 CB 0.872 9 residues pruned to eliminate duplicates M: 7 4.473 1.617 0.799 0.390 0.667 0.500 CB 1.057 N: 7 2.837 1.354 0.438 0.280 0.833 0.333 CB 0.916 O: 7 2.046 1.261 0.797 0.251 0.833 0.500 CB 0.589 P: 6 3.454 1.495 0.243 0.255 1.000 0.200 C 1.102 Q: 6 2.206 1.447 0.413 0.270 0.600 0.600 CB 1.044 R: 7 3.191 1.069 0.586 0.491 1.000 0.667 CB 0.776 Using tripeptides from previous cycle as seeds 6 1.149 1.001 0.559 0.317 0.600 0.400 N 0.671 ? S: 8 13.603 1.758 0.604 0.809 1.000 0.571 N 1.392 7 residues pruned to eliminate duplicates T: 6 10.998 2.012 0.333 0.710 1.000 0.600 CA 1.515 6 residues pruned to eliminate duplicates U: 11 8.950 1.577 0.289 0.754 0.900 0.600 CB 1.234 8 residues pruned to eliminate duplicates V: 7 13.990 1.842 0.604 0.853 1.000 0.833 CA 1.428 8 residues pruned to eliminate duplicates W: 7 14.881 1.789 0.776 0.879 1.000 0.833 CB 1.386 6 residues pruned to eliminate duplicates X: 7 11.013 1.783 0.731 0.793 0.833 0.500 CB 1.351 7 residues pruned to eliminate duplicates Y: 9 10.176 1.612 0.533 0.814 1.000 0.500 CB 1.107 11 residues pruned to eliminate duplicates Z: 10 12.930 1.952 0.295 0.849 1.000 0.667 CA 1.264 12 residues pruned to eliminate duplicates Z: 7 10.180 2.346 -0.182 0.897 1.000 1.000 CB 1.551 7 residues pruned to eliminate duplicates Z: 10 9.146 2.112 -0.040 0.857 0.889 0.889 CB 1.247 10 residues pruned to eliminate duplicates Z: 12 7.487 1.840 0.160 0.549 0.818 0.545 CB 1.233 12 residues pruned to eliminate duplicates Z: 11 8.392 1.976 -0.148 0.815 1.000 0.700 CB 1.199 10 residues pruned to eliminate duplicates Z: 12 11.314 1.921 0.030 0.882 0.909 0.818 CB 1.373 11 residues pruned to eliminate duplicates Z: 11 13.009 2.009 0.161 0.862 0.900 0.800 CA 1.438 10 residues pruned to eliminate duplicates Z: 12 10.656 1.862 0.151 0.812 0.909 0.909 N 1.257 12 residues pruned to eliminate duplicates Z: 11 6.185 1.569 0.445 0.466 0.900 0.600 N 0.992 11 residues pruned to eliminate duplicates 41 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 7 D: 9 E: 11 CC for partial structure against native data = 14.41 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.417, Connect. = 0.532 for dens.mod. cycle 1 = 0.300, Contrast = 0.491, Connect. = 0.567 for dens.mod. cycle 2 = 0.300, Contrast = 0.536, Connect. = 0.614 for dens.mod. cycle 3 = 0.300, Contrast = 0.534, Connect. = 0.626 for dens.mod. cycle 4 = 0.300, Contrast = 0.535, Connect. = 0.637 for dens.mod. cycle 5 = 0.300, Contrast = 0.535, Connect. = 0.642 for dens.mod. cycle 6 = 0.300, Contrast = 0.534, Connect. = 0.650 for dens.mod. cycle 7 = 0.300, Contrast = 0.531, Connect. = 0.653 for dens.mod. cycle 8 = 0.300, Contrast = 0.529, Connect. = 0.657 for dens.mod. cycle 9 = 0.300, Contrast = 0.526, Connect. = 0.658 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 589 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 68 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 11.395 1.642 0.671 0.829 0.900 0.700 CB 1.098 B: 9 13.697 1.869 0.437 0.791 1.000 0.875 CB 1.397 C: 6 9.804 1.914 0.409 0.855 1.000 0.800 N 1.200 6 residues pruned to eliminate duplicates D: 11 13.095 1.885 0.808 0.819 0.800 0.400 N 1.152 9 residues pruned to eliminate duplicates E: 7 2.951 1.363 0.642 0.348 0.833 0.333 N 0.762 F: 8 5.804 1.774 0.323 0.417 1.000 0.286 CB 1.019 G: 10 9.825 1.906 0.029 0.913 1.000 0.889 CB 1.182 10 residues pruned to eliminate duplicates H: 6 10.858 2.058 0.328 0.795 1.000 0.600 CB 1.371 6 residues pruned to eliminate duplicates I: 10 13.712 1.865 0.384 0.847 1.000 0.889 CA 1.314 10 residues pruned to eliminate duplicates J: 6 4.111 1.333 0.323 0.569 1.000 0.800 N 0.976 K: 6 2.199 1.467 0.356 0.281 0.800 0.600 CB 0.791 L: 6 3.379 1.388 0.595 0.474 0.800 0.400 CA 0.876 M: 10 4.417 1.462 0.646 0.177 0.778 0.556 CB 1.162 N: 7 11.865 1.920 0.409 0.826 1.000 0.667 N 1.351 7 residues pruned to eliminate duplicates O: 8 3.424 1.382 0.585 0.506 0.714 0.286 N 0.822 P: 7 5.696 1.697 0.150 0.619 0.833 0.833 CB 1.278 7 residues pruned to eliminate duplicates Q: 8 2.083 1.540 0.018 0.411 0.714 0.429 CB 0.772 Using tripeptides from previous cycle as seeds R: 7 3.637 1.606 0.235 0.400 0.833 0.333 CB 0.998 7 residues pruned to eliminate duplicates S: 6 2.515 1.672 0.805 0.610 0.800 0.800 CB 0.420 6 residues pruned to eliminate duplicates T: 6 4.440 1.737 0.803 0.588 1.000 0.600 CB 0.583 6 residues pruned to eliminate duplicates U: 8 4.988 1.782 0.719 0.415 1.000 0.571 CB 0.673 8 residues pruned to eliminate duplicates V: 7 2.214 1.569 0.009 0.299 0.833 0.333 N 0.857 6 residues pruned to eliminate duplicates W: 6 10.066 2.046 0.080 0.858 1.000 0.800 CA 1.500 6 residues pruned to eliminate duplicates X: 11 14.168 1.715 0.418 0.885 1.000 0.700 CA 1.330 11 residues pruned to eliminate duplicates Y: 9 11.030 1.760 0.321 0.836 0.875 0.625 CA 1.435 9 residues pruned to eliminate duplicates Z: 6 8.489 2.094 0.268 0.675 0.800 0.800 CA 1.521 6 residues pruned to eliminate duplicates Z: 9 11.094 1.788 0.733 0.581 0.875 0.250 CB 1.338 9 residues pruned to eliminate duplicates Z: 8 9.955 1.757 0.719 0.613 0.857 0.714 N 1.307 8 residues pruned to eliminate duplicates Z: 9 14.907 1.621 0.915 0.895 1.000 0.875 N 1.217 10 residues pruned to eliminate duplicates Z: 11 14.756 1.922 0.340 0.886 1.000 1.000 N 1.307 11 residues pruned to eliminate duplicates Z: 10 14.497 1.965 0.379 0.864 1.000 0.889 CB 1.308 10 residues pruned to eliminate duplicates Z: 11 14.796 1.929 0.369 0.850 1.000 0.600 N 1.312 11 residues pruned to eliminate duplicates Z: 10 10.547 1.848 0.305 0.882 0.889 0.778 CB 1.186 10 residues pruned to eliminate duplicates Z: 15 7.725 1.744 0.340 0.571 0.714 0.643 N 1.154 15 residues pruned to eliminate duplicates Z: 12 9.061 1.822 0.247 0.645 0.909 0.636 CB 1.155 12 residues pruned to eliminate duplicates Z: 7 7.035 1.774 0.337 0.792 0.833 0.667 N 1.124 7 residues pruned to eliminate duplicates Z: 12 12.947 1.807 0.402 0.896 1.000 0.818 CB 1.104 12 residues pruned to eliminate duplicates 29 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 11 CC for partial structure against native data = 11.26 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.464, Connect. = 0.530 for dens.mod. cycle 1 = 0.300, Contrast = 0.534, Connect. = 0.564 for dens.mod. cycle 2 = 0.300, Contrast = 0.559, Connect. = 0.606 for dens.mod. cycle 3 = 0.300, Contrast = 0.552, Connect. = 0.619 for dens.mod. cycle 4 = 0.300, Contrast = 0.550, Connect. = 0.629 for dens.mod. cycle 5 = 0.300, Contrast = 0.544, Connect. = 0.634 for dens.mod. cycle 6 = 0.300, Contrast = 0.540, Connect. = 0.642 for dens.mod. cycle 7 = 0.300, Contrast = 0.536, Connect. = 0.645 for dens.mod. cycle 8 = 0.300, Contrast = 0.533, Connect. = 0.650 for dens.mod. cycle 9 = 0.300, Contrast = 0.529, Connect. = 0.651 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 565 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 65 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 18.531 1.999 0.533 0.844 1.000 0.700 N 1.423 B: 11 11.237 1.697 0.806 0.711 0.800 0.700 N 1.197 C: 9 10.476 1.763 0.545 0.810 0.875 0.750 N 1.186 9 residues pruned to eliminate duplicates D: 8 9.408 1.877 0.566 0.810 0.714 0.714 CB 1.293 9 residues pruned to eliminate duplicates E: 8 17.565 2.056 0.556 0.761 1.000 0.714 N 1.645 8 residues pruned to eliminate duplicates F: 11 16.710 1.954 0.472 0.848 1.000 0.800 N 1.363 11 residues pruned to eliminate duplicates G: 6 10.419 2.191 0.506 0.864 0.800 0.800 CB 1.294 H: 7 5.048 1.662 0.473 0.616 0.667 0.500 O 1.132 I: 11 16.023 1.896 0.489 0.902 1.000 0.800 N 1.280 11 residues pruned to eliminate duplicates J: 8 10.923 1.971 0.155 0.837 1.000 0.286 CB 1.357 7 residues pruned to eliminate duplicates K: 9 7.925 1.780 0.244 0.661 0.750 0.375 CB 1.452 9 residues pruned to eliminate duplicates L: 9 14.621 1.837 1.158 0.791 0.875 0.625 N 1.155 9 residues pruned to eliminate duplicates M: 9 16.113 2.044 0.472 0.866 1.000 0.750 CB 1.386 10 residues pruned to eliminate duplicates N: 8 2.670 1.485 0.406 0.211 0.714 0.286 O 0.951 O: 8 12.663 1.795 0.730 0.597 1.000 0.429 CA 1.404 8 residues pruned to eliminate duplicates P: 6 3.084 1.691 0.554 0.469 0.600 0.400 N 0.902 6 residues pruned to eliminate duplicates Q: 9 9.421 1.863 0.242 0.791 1.000 0.875 N 1.115 9 residues pruned to eliminate duplicates R: 8 9.372 1.767 0.834 0.796 0.714 0.714 N 1.181 8 residues pruned to eliminate duplicates S: 6 6.018 1.329 0.847 0.607 1.000 0.800 CB 0.990 T: 6 4.617 1.748 0.282 0.654 0.800 0.800 CB 0.998 Using tripeptides from previous cycle as seeds U: 6 3.759 1.287 0.737 0.288 1.000 0.600 N 0.954 6 residues pruned to eliminate duplicates V: 9 8.650 1.810 0.236 0.781 0.750 0.500 CA 1.424 8 residues pruned to eliminate duplicates W: 9 15.346 1.794 0.609 0.817 1.000 0.625 N 1.427 10 residues pruned to eliminate duplicates X: 10 12.228 1.853 0.409 0.792 0.889 0.556 CB 1.360 9 residues pruned to eliminate duplicates Y: 9 19.088 1.886 0.965 0.796 0.875 0.500 N 1.606 11 residues pruned to eliminate duplicates Z: 10 13.379 1.755 0.951 0.748 0.778 0.556 N 1.342 10 residues pruned to eliminate duplicates Z: 9 13.175 1.840 0.639 0.739 0.875 0.500 N 1.425 8 residues pruned to eliminate duplicates Z: 9 18.284 1.819 0.783 0.869 1.000 0.750 CB 1.456 9 residues pruned to eliminate duplicates Z: 8 9.991 1.893 0.276 0.705 0.857 0.429 N 1.514 8 residues pruned to eliminate duplicates Z: 9 12.348 2.030 0.687 0.642 0.875 0.500 N 1.275 9 residues pruned to eliminate duplicates Z: 9 8.794 1.916 0.744 0.713 0.625 0.500 N 1.228 8 residues pruned to eliminate duplicates Z: 9 10.389 1.866 0.603 0.772 0.875 0.625 CB 1.103 9 residues pruned to eliminate duplicates Z: 9 16.805 1.988 0.802 0.725 0.875 0.750 CB 1.547 12 residues pruned to eliminate duplicates Z: 9 13.519 1.934 0.397 0.810 1.000 0.625 CB 1.351 9 residues pruned to eliminate duplicates Z: 11 17.287 2.026 0.230 0.855 1.000 0.700 N 1.619 12 residues pruned to eliminate duplicates Z: 11 16.507 1.899 0.435 0.870 1.000 0.700 CB 1.398 11 residues pruned to eliminate duplicates Z: 12 13.452 1.887 0.324 0.829 0.818 0.636 N 1.493 12 residues pruned to eliminate duplicates Z: 8 10.663 2.013 0.597 0.455 1.000 0.857 CA 1.313 8 residues pruned to eliminate duplicates 24 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 8 CC for partial structure against native data = 11.51 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.486, Connect. = 0.526 for dens.mod. cycle 1 = 0.300, Contrast = 0.563, Connect. = 0.569 for dens.mod. cycle 2 = 0.300, Contrast = 0.586, Connect. = 0.605 for dens.mod. cycle 3 = 0.300, Contrast = 0.571, Connect. = 0.617 for dens.mod. cycle 4 = 0.300, Contrast = 0.564, Connect. = 0.626 for dens.mod. cycle 5 = 0.300, Contrast = 0.555, Connect. = 0.632 for dens.mod. cycle 6 = 0.300, Contrast = 0.550, Connect. = 0.638 for dens.mod. cycle 7 = 0.300, Contrast = 0.546, Connect. = 0.643 for dens.mod. cycle 8 = 0.300, Contrast = 0.543, Connect. = 0.647 for dens.mod. cycle 9 = 0.300, Contrast = 0.541, Connect. = 0.650 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 573 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 69 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 12.022 1.705 0.725 0.802 0.727 0.636 CB 1.301 B: 11 13.285 1.880 0.618 0.852 0.900 0.700 CB 1.135 C: 9 13.963 1.809 0.402 0.903 1.000 0.875 N 1.388 9 residues pruned to eliminate duplicates D: 7 18.336 1.840 1.219 0.767 1.000 0.500 N 1.447 12 residues pruned to eliminate duplicates E: 6 9.736 2.125 0.336 0.853 1.000 1.000 CB 1.133 F: 6 12.141 2.317 0.232 0.879 1.000 0.800 CB 1.379 6 residues pruned to eliminate duplicates G: 10 6.871 1.535 0.209 0.639 1.000 0.667 CB 1.084 H: 7 15.824 2.173 0.602 0.873 1.000 0.500 N 1.352 7 residues pruned to eliminate duplicates I: 8 7.374 1.844 0.310 0.806 0.857 0.571 CB 1.030 8 residues pruned to eliminate duplicates J: 6 2.622 1.492 0.326 0.324 0.800 0.600 CB 0.899 K: 7 4.528 1.392 0.815 0.387 0.833 0.333 O 0.990 L: 8 8.847 1.804 0.424 0.533 0.857 0.286 CB 1.470 9 residues pruned to eliminate duplicates M: 12 12.397 1.730 0.294 0.888 1.000 0.818 CB 1.203 11 residues pruned to eliminate duplicates N: 9 5.398 1.400 0.624 0.535 0.875 0.500 N 0.927 O: 6 2.845 1.392 0.732 0.423 0.800 0.400 C 0.715 P: 6 2.493 1.381 0.362 0.446 0.800 0.400 CA 0.784 Q: 8 2.547 1.591 0.297 0.408 0.714 0.571 CB 0.719 R: 7 3.551 1.492 0.164 0.481 0.833 0.667 CB 1.021 6 residues pruned to eliminate duplicates S: 7 5.739 1.703 -0.046 0.783 1.000 0.833 CB 1.124 7 residues pruned to eliminate duplicates T: 7 2.494 1.727 -0.088 0.263 0.833 0.333 CB 1.017 6 1.309 1.162 0.268 0.316 0.800 0.400 N 0.609 ? U: 9 12.834 2.057 0.066 0.851 1.000 0.750 CB 1.531 9 residues pruned to eliminate duplicates V: 6 3.137 1.215 0.117 0.618 1.000 0.800 N 0.924 Using tripeptides from previous cycle as seeds W: 10 14.632 1.915 0.628 0.766 0.889 0.333 CB 1.391 7 residues pruned to eliminate duplicates X: 10 12.743 1.926 0.571 0.735 0.778 0.556 CB 1.462 10 residues pruned to eliminate duplicates Y: 13 14.260 1.713 0.679 0.706 0.917 0.583 CB 1.295 10 residues pruned to eliminate duplicates Z: 9 18.905 2.041 0.823 0.730 0.875 0.500 CB 1.670 10 residues pruned to eliminate duplicates Z: 9 11.512 2.003 0.698 0.731 0.875 0.250 CB 1.111 9 residues pruned to eliminate duplicates Z: 12 8.855 1.800 0.615 0.478 0.909 0.545 N 1.033 12 residues pruned to eliminate duplicates Z: 13 18.041 1.740 0.779 0.685 1.000 0.500 CB 1.420 13 residues pruned to eliminate duplicates Z: 9 14.784 1.920 0.633 0.619 0.875 0.500 CA 1.702 9 residues pruned to eliminate duplicates Z: 8 14.576 2.116 0.703 0.760 1.000 0.857 CB 1.214 8 residues pruned to eliminate duplicates Z: 8 13.916 2.096 0.440 0.829 1.000 0.571 CB 1.310 8 residues pruned to eliminate duplicates Z: 7 7.203 2.126 0.211 0.670 0.833 0.833 CB 1.172 7 residues pruned to eliminate duplicates Z: 9 9.297 1.953 0.332 0.642 1.000 0.500 CB 1.106 9 residues pruned to eliminate duplicates Z: 9 9.250 1.889 0.527 0.656 0.875 0.625 CB 1.121 9 residues pruned to eliminate duplicates Z: 9 12.654 1.910 0.591 0.713 0.875 0.500 N 1.387 12 residues pruned to eliminate duplicates 35 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 12 D: 9 CC for partial structure against native data = 13.26 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.425, Connect. = 0.535 for dens.mod. cycle 1 = 0.300, Contrast = 0.493, Connect. = 0.564 for dens.mod. cycle 2 = 0.300, Contrast = 0.538, Connect. = 0.608 for dens.mod. cycle 3 = 0.300, Contrast = 0.537, Connect. = 0.622 for dens.mod. cycle 4 = 0.300, Contrast = 0.536, Connect. = 0.630 for dens.mod. cycle 5 = 0.300, Contrast = 0.532, Connect. = 0.636 for dens.mod. cycle 6 = 0.300, Contrast = 0.532, Connect. = 0.643 for dens.mod. cycle 7 = 0.300, Contrast = 0.528, Connect. = 0.645 for dens.mod. cycle 8 = 0.300, Contrast = 0.526, Connect. = 0.651 for dens.mod. cycle 9 = 0.300, Contrast = 0.522, Connect. = 0.651 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 551 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 74 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 10.250 1.851 0.159 0.812 1.000 0.750 N 1.288 B: 11 14.748 1.872 0.855 0.788 0.800 0.400 N 1.303 8 residues pruned to eliminate duplicates C: 10 19.960 2.086 0.699 0.786 0.889 0.667 CB 1.643 10 residues pruned to eliminate duplicates D: 9 11.835 2.026 0.273 0.779 0.875 0.625 CB 1.450 E: 9 9.589 1.780 0.652 0.810 1.000 0.875 CB 0.880 9 residues pruned to eliminate duplicates F: 6 5.367 1.581 0.919 0.688 0.600 0.600 N 1.110 G: 8 13.568 2.011 0.463 0.778 1.000 0.429 CB 1.364 9 residues pruned to eliminate duplicates H: 9 20.204 2.104 0.741 0.718 1.000 0.500 N 1.600 12 residues pruned to eliminate duplicates I: 12 10.883 1.872 0.180 0.740 0.818 0.545 N 1.465 12 residues pruned to eliminate duplicates J: 10 9.274 1.834 0.211 0.857 0.889 0.778 CB 1.155 10 residues pruned to eliminate duplicates K: 6 4.127 2.032 0.357 0.836 1.000 1.000 CB 0.501 L: 6 3.200 1.579 0.460 0.411 0.600 0.600 CB 1.137 M: 11 11.786 1.963 0.416 0.779 0.800 0.600 N 1.311 8 residues pruned to eliminate duplicates N: 6 4.520 1.585 0.618 0.583 0.800 0.600 C 0.910 6 residues pruned to eliminate duplicates O: 6 5.897 1.268 1.133 0.582 1.000 0.800 CB 0.901 6 residues pruned to eliminate duplicates P: 12 8.518 1.850 0.499 0.479 0.727 0.455 N 1.301 12 residues pruned to eliminate duplicates Q: 6 4.095 1.360 0.085 0.699 1.000 0.600 O 1.035 R: 10 14.397 1.972 0.372 0.829 1.000 0.556 CB 1.335 9 residues pruned to eliminate duplicates S: 6 2.123 1.133 0.635 0.378 0.800 0.600 CB 0.730 T: 6 3.821 1.264 0.525 0.456 1.000 0.600 N 0.928 U: 7 10.141 1.972 0.499 0.606 1.000 0.667 N 1.266 7 residues pruned to eliminate duplicates V: 7 4.026 1.561 0.187 0.550 1.000 0.833 N 0.845 Using tripeptides from previous cycle as seeds W: 7 4.843 1.379 0.419 0.476 1.000 0.333 N 1.035 X: 7 3.988 1.437 0.173 0.650 0.833 0.500 N 1.008 12 residues pruned to eliminate duplicates Y: 7 5.588 1.468 0.515 0.538 1.000 0.833 O 0.988 8 residues pruned to eliminate duplicates Z: 8 3.518 1.344 0.142 0.583 1.000 0.857 N 0.800 8 residues pruned to eliminate duplicates Z: 10 7.145 1.609 0.639 0.406 0.889 0.444 N 1.121 5 residues pruned to eliminate duplicates Z: 12 22.011 2.057 0.576 0.765 1.000 0.455 CB 1.618 12 residues pruned to eliminate duplicates Z: 7 13.219 2.137 0.313 0.746 0.833 0.500 CA 1.853 7 residues pruned to eliminate duplicates Z: 9 9.771 2.088 0.181 0.553 0.875 0.500 CA 1.520 9 residues pruned to eliminate duplicates Z: 11 13.477 2.026 0.518 0.571 0.800 0.600 CB 1.617 11 residues pruned to eliminate duplicates Z: 10 17.342 2.165 0.573 0.610 0.889 0.444 CB 1.720 10 residues pruned to eliminate duplicates Z: 13 15.482 1.881 0.764 0.529 0.917 0.417 CA 1.429 13 residues pruned to eliminate duplicates Z: 14 18.135 1.959 0.525 0.614 1.000 0.462 CB 1.513 13 residues pruned to eliminate duplicates Z: 12 23.139 2.079 0.577 0.760 1.000 0.455 N 1.689 13 residues pruned to eliminate duplicates Z: 12 11.588 1.951 0.294 0.650 0.727 0.545 CA 1.654 12 residues pruned to eliminate duplicates Z: 15 14.365 1.884 0.531 0.581 0.929 0.643 CB 1.327 15 residues pruned to eliminate duplicates Z: 10 10.369 1.947 0.364 0.622 0.889 0.667 CB 1.305 9 residues pruned to eliminate duplicates Z: 11 9.785 1.832 0.366 0.764 0.900 0.500 N 1.087 11 residues pruned to eliminate duplicates Z: 11 12.404 1.870 0.358 0.822 1.000 0.500 N 1.169 10 residues pruned to eliminate duplicates Z: 9 8.368 2.084 0.122 0.779 0.750 0.375 CB 1.319 9 residues pruned to eliminate duplicates Z: 11 9.542 1.887 0.391 0.783 0.700 0.500 CB 1.279 11 residues pruned to eliminate duplicates Z: 9 15.256 2.103 0.570 0.826 1.000 0.500 CB 1.232 11 residues pruned to eliminate duplicates Z: 9 16.618 2.104 0.457 0.823 1.000 0.625 CB 1.449 9 residues pruned to eliminate duplicates 31 residues left after pruning, divided into chains as follows: A: 10 B: 12 C: 9 CC for partial structure against native data = 12.35 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.454, Connect. = 0.527 for dens.mod. cycle 1 = 0.300, Contrast = 0.530, Connect. = 0.570 for dens.mod. cycle 2 = 0.300, Contrast = 0.555, Connect. = 0.610 for dens.mod. cycle 3 = 0.300, Contrast = 0.548, Connect. = 0.623 for dens.mod. cycle 4 = 0.300, Contrast = 0.542, Connect. = 0.634 for dens.mod. cycle 5 = 0.300, Contrast = 0.536, Connect. = 0.640 for dens.mod. cycle 6 = 0.300, Contrast = 0.530, Connect. = 0.645 for dens.mod. cycle 7 = 0.300, Contrast = 0.528, Connect. = 0.648 for dens.mod. cycle 8 = 0.300, Contrast = 0.524, Connect. = 0.650 for dens.mod. cycle 9 = 0.300, Contrast = 0.522, Connect. = 0.650 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 561 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 70 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 8.754 1.831 0.766 0.814 0.625 0.500 N 1.166 B: 10 10.621 1.807 0.343 0.798 0.889 0.667 N 1.264 C: 13 14.849 1.971 0.514 0.828 0.833 0.750 CB 1.299 9 residues pruned to eliminate duplicates D: 8 7.649 2.000 0.089 0.728 1.000 0.714 CB 1.081 8 residues pruned to eliminate duplicates E: 10 8.138 1.769 0.227 0.780 0.889 0.556 CB 1.099 9 residues pruned to eliminate duplicates F: 13 12.456 1.764 0.437 0.844 0.917 0.750 CB 1.151 13 residues pruned to eliminate duplicates G: 12 7.287 1.740 0.457 0.639 0.818 0.636 CB 0.930 12 residues pruned to eliminate duplicates H: 13 21.887 1.844 0.884 0.855 0.917 0.583 N 1.464 13 residues pruned to eliminate duplicates I: 6 4.619 2.179 -0.150 0.804 0.800 0.600 CB 1.070 6 residues pruned to eliminate duplicates J: 12 17.922 1.896 0.728 0.805 0.909 0.636 N 1.390 12 residues pruned to eliminate duplicates K: 7 8.597 1.953 0.321 0.870 1.000 1.000 CB 0.993 7 residues pruned to eliminate duplicates L: 14 12.751 1.663 0.545 0.741 0.846 0.538 N 1.310 13 residues pruned to eliminate duplicates 6 1.994 2.000 0.033 0.836 0.800 0.600 CB 0.404 ? M: 15 12.234 1.726 0.731 0.683 0.714 0.429 N 1.295 15 residues pruned to eliminate duplicates N: 7 3.211 1.666 0.263 0.403 0.667 0.500 CB 1.035 O: 13 19.481 1.962 0.413 0.805 1.000 0.583 N 1.554 13 residues pruned to eliminate duplicates P: 8 10.958 1.576 0.661 0.800 1.000 0.714 N 1.217 8 residues pruned to eliminate duplicates Q: 17 8.372 1.514 0.660 0.431 0.812 0.438 CB 1.101 16 residues pruned to eliminate duplicates R: 6 2.107 1.321 0.746 0.299 0.800 0.400 CB 0.639 S: 6 2.625 1.433 0.430 0.490 0.800 0.600 CB 0.723 Using tripeptides from previous cycle as seeds T: 11 4.062 1.344 0.187 0.518 0.800 0.400 CB 0.988 6 1.918 1.260 0.171 0.776 1.000 0.600 CB 0.456 ? U: 9 14.999 2.151 0.564 0.739 0.875 0.625 N 1.455 10 residues pruned to eliminate duplicates V: 10 16.626 1.997 0.597 0.806 0.889 0.556 N 1.497 9 residues pruned to eliminate duplicates W: 10 20.912 2.074 0.666 0.765 1.000 0.333 CB 1.595 10 residues pruned to eliminate duplicates X: 12 17.319 2.007 0.740 0.514 1.000 0.455 CB 1.475 12 residues pruned to eliminate duplicates Y: 11 16.687 2.103 0.748 0.535 0.900 0.700 CB 1.540 11 residues pruned to eliminate duplicates Z: 13 14.347 1.988 0.774 0.524 0.917 0.500 CB 1.251 13 residues pruned to eliminate duplicates Z: 13 23.206 2.026 0.742 0.678 1.000 0.583 CB 1.612 13 residues pruned to eliminate duplicates Z: 13 21.019 2.032 0.664 0.722 0.917 0.583 N 1.602 14 residues pruned to eliminate duplicates Z: 13 22.742 1.845 0.899 0.772 1.000 0.583 N 1.472 12 residues pruned to eliminate duplicates Z: 14 19.111 1.918 0.607 0.717 1.000 0.308 N 1.414 14 residues pruned to eliminate duplicates Z: 9 10.681 2.099 0.337 0.736 0.875 0.625 CB 1.244 8 residues pruned to eliminate duplicates Z: 9 13.675 2.051 0.172 0.846 1.000 0.750 CB 1.494 11 residues pruned to eliminate duplicates Z: 6 11.128 2.253 0.193 0.869 1.000 1.000 CB 1.352 6 residues pruned to eliminate duplicates Z: 10 9.762 2.007 0.231 0.642 0.889 0.667 CB 1.297 10 residues pruned to eliminate duplicates Z: 8 8.877 2.059 0.203 0.752 1.000 0.857 CB 1.082 9 residues pruned to eliminate duplicates Z: 8 12.883 2.030 0.196 0.804 1.000 0.714 CB 1.538 8 residues pruned to eliminate duplicates Z: 10 12.110 1.898 0.425 0.746 1.000 0.667 CB 1.198 10 residues pruned to eliminate duplicates 35 residues left after pruning, divided into chains as follows: A: 11 B: 15 C: 9 CC for partial structure against native data = 11.15 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.460, Connect. = 0.534 for dens.mod. cycle 1 = 0.300, Contrast = 0.533, Connect. = 0.575 for dens.mod. cycle 2 = 0.300, Contrast = 0.559, Connect. = 0.619 for dens.mod. cycle 3 = 0.300, Contrast = 0.550, Connect. = 0.630 for dens.mod. cycle 4 = 0.300, Contrast = 0.544, Connect. = 0.638 for dens.mod. cycle 5 = 0.300, Contrast = 0.539, Connect. = 0.643 for dens.mod. cycle 6 = 0.300, Contrast = 0.534, Connect. = 0.647 for dens.mod. cycle 7 = 0.300, Contrast = 0.530, Connect. = 0.650 for dens.mod. cycle 8 = 0.300, Contrast = 0.528, Connect. = 0.652 for dens.mod. cycle 9 = 0.300, Contrast = 0.525, Connect. = 0.655 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 546 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 71 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 14.127 2.037 0.545 0.884 1.000 0.833 N 1.324 B: 11 13.616 1.828 0.313 0.878 1.000 0.900 CB 1.302 C: 10 11.021 1.953 0.103 0.837 1.000 0.778 CB 1.275 10 residues pruned to eliminate duplicates D: 12 16.777 1.882 0.629 0.810 1.000 0.727 N 1.260 E: 6 3.983 1.355 0.422 0.672 1.000 0.600 N 0.788 F: 9 13.674 1.994 0.207 0.911 1.000 0.750 CB 1.423 9 residues pruned to eliminate duplicates G: 14 14.071 1.859 0.778 0.752 0.846 0.692 N 1.114 21 residues pruned to eliminate duplicates H: 8 12.617 1.654 0.566 0.798 1.000 0.714 C 1.418 7 residues pruned to eliminate duplicates I: 6 4.489 1.466 0.208 0.777 1.000 0.800 CB 0.888 6 residues pruned to eliminate duplicates J: 8 3.548 1.666 0.163 0.316 0.714 0.714 CB 1.187 K: 12 13.935 1.945 0.556 0.797 0.909 0.545 N 1.178 11 residues pruned to eliminate duplicates L: 12 10.037 1.796 0.744 0.760 0.727 0.182 CB 1.055 6 residues pruned to eliminate duplicates M: 11 18.745 1.954 0.547 0.818 1.000 0.700 CB 1.488 11 residues pruned to eliminate duplicates N: 7 9.285 1.651 0.754 0.774 0.833 0.500 N 1.233 7 residues pruned to eliminate duplicates 7 0.884 1.567 0.034 0.227 0.667 0.333 CB 0.460 ? O: 13 11.130 1.785 0.492 0.711 0.833 0.583 CB 1.195 13 residues pruned to eliminate duplicates P: 9 7.853 2.024 0.263 0.630 0.750 0.750 CB 1.282 9 residues pruned to eliminate duplicates Q: 14 14.260 1.731 0.609 0.742 0.923 0.462 N 1.239 14 residues pruned to eliminate duplicates R: 11 14.235 1.862 0.392 0.868 1.000 1.000 CB 1.270 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds S: 8 2.867 1.374 0.061 0.558 0.714 0.286 O 0.983 T: 13 21.103 1.983 0.873 0.766 0.917 0.583 N 1.412 13 residues pruned to eliminate duplicates U: 9 9.035 1.960 0.416 0.566 0.750 0.625 N 1.440 9 residues pruned to eliminate duplicates V: 9 16.520 2.043 0.573 0.811 1.000 0.625 N 1.386 9 residues pruned to eliminate duplicates W: 11 18.678 2.011 0.813 0.692 0.900 0.800 CB 1.509 11 residues pruned to eliminate duplicates X: 9 21.794 2.234 0.784 0.677 1.000 0.500 CB 1.643 9 residues pruned to eliminate duplicates Y: 12 28.943 2.131 0.739 0.805 1.000 0.636 N 1.804 14 residues pruned to eliminate duplicates Z: 11 22.922 2.198 0.594 0.775 0.900 0.400 N 1.803 11 residues pruned to eliminate duplicates Z: 14 15.170 1.964 0.561 0.549 0.846 0.615 CB 1.546 14 residues pruned to eliminate duplicates Z: 13 17.357 2.044 0.620 0.724 0.833 0.250 N 1.484 13 residues pruned to eliminate duplicates Z: 14 20.509 1.915 0.915 0.697 1.000 0.462 CB 1.296 14 residues pruned to eliminate duplicates Z: 12 22.334 2.056 0.889 0.704 0.909 0.545 N 1.583 12 residues pruned to eliminate duplicates Z: 9 4.660 1.688 0.368 0.542 0.625 0.250 N 1.095 9 residues pruned to eliminate duplicates Z: 7 2.063 1.418 -0.050 0.314 0.833 0.333 N 0.922 4 residues pruned to eliminate duplicates Z: 9 12.076 2.157 0.177 0.867 0.750 0.750 N 1.640 9 residues pruned to eliminate duplicates Z: 12 11.955 1.889 0.443 0.798 0.909 0.636 CB 1.121 12 residues pruned to eliminate duplicates Z: 9 15.236 2.053 0.303 0.863 1.000 0.750 N 1.478 9 residues pruned to eliminate duplicates Z: 8 12.953 2.209 0.160 0.806 1.000 0.714 N 1.463 8 residues pruned to eliminate duplicates Z: 11 12.963 1.948 0.334 0.778 0.900 0.800 CB 1.372 11 residues pruned to eliminate duplicates Z: 9 14.427 2.057 0.242 0.825 1.000 0.500 N 1.508 9 residues pruned to eliminate duplicates Z: 11 12.312 1.954 0.201 0.786 1.000 0.800 CB 1.290 11 residues pruned to eliminate duplicates 34 residues left after pruning, divided into chains as follows: A: 11 B: 8 C: 15 CC for partial structure against native data = 12.67 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.448, Connect. = 0.532 for dens.mod. cycle 1 = 0.300, Contrast = 0.514, Connect. = 0.576 for dens.mod. cycle 2 = 0.300, Contrast = 0.544, Connect. = 0.619 for dens.mod. cycle 3 = 0.300, Contrast = 0.539, Connect. = 0.632 for dens.mod. cycle 4 = 0.300, Contrast = 0.537, Connect. = 0.642 for dens.mod. cycle 5 = 0.300, Contrast = 0.534, Connect. = 0.648 for dens.mod. cycle 6 = 0.300, Contrast = 0.532, Connect. = 0.652 for dens.mod. cycle 7 = 0.300, Contrast = 0.530, Connect. = 0.654 for dens.mod. cycle 8 = 0.300, Contrast = 0.525, Connect. = 0.654 for dens.mod. cycle 9 = 0.300, Contrast = 0.525, Connect. = 0.658 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 559 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 79 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 10.638 1.933 0.208 0.826 0.900 0.800 CB 1.207 B: 10 12.704 1.974 0.119 0.846 1.000 0.667 CB 1.424 11 residues pruned to eliminate duplicates C: 9 9.280 2.013 0.081 0.832 0.875 0.750 CB 1.294 9 residues pruned to eliminate duplicates D: 6 10.451 2.058 0.596 0.809 1.000 0.800 CB 1.087 E: 6 14.902 2.092 0.701 0.683 1.000 0.600 N 1.584 F: 6 2.962 1.425 0.250 0.749 1.000 0.400 CB 0.595 G: 14 13.164 1.878 0.374 0.729 0.923 0.462 CB 1.247 11 residues pruned to eliminate duplicates H: 8 12.479 1.783 0.546 0.864 1.000 0.571 CB 1.254 8 residues pruned to eliminate duplicates I: 6 2.986 2.007 -0.111 0.806 0.800 0.600 CB 0.716 J: 7 3.944 1.756 -0.090 0.787 1.000 0.833 CB 0.783 K: 14 9.435 1.696 0.438 0.720 0.923 0.538 CB 0.953 14 residues pruned to eliminate duplicates L: 9 8.223 1.768 0.491 0.733 0.875 0.375 N 1.023 9 residues pruned to eliminate duplicates M: 6 12.467 1.964 0.552 0.818 1.000 0.800 CB 1.387 6 residues pruned to eliminate duplicates N: 10 14.454 2.009 0.467 0.824 0.889 0.778 CB 1.389 10 residues pruned to eliminate duplicates O: 10 4.057 1.696 0.104 0.711 0.889 0.111 CB 0.671 10 residues pruned to eliminate duplicates P: 7 4.447 1.823 0.484 0.394 1.000 0.500 CB 0.751 7 residues pruned to eliminate duplicates Q: 12 5.536 1.453 0.578 0.421 0.818 0.364 CB 0.966 R: 11 8.451 1.758 0.633 0.619 0.800 0.600 CB 1.040 11 residues pruned to eliminate duplicates S: 7 3.821 1.256 0.562 0.380 1.000 0.667 N 0.903 T: 6 4.481 1.333 0.434 0.690 1.000 0.800 CB 0.881 Using tripeptides from previous cycle as seeds U: 10 16.517 2.011 0.523 0.895 1.000 1.000 CB 1.288 10 residues pruned to eliminate duplicates V: 11 12.906 1.952 0.196 0.846 1.000 0.800 CB 1.299 11 residues pruned to eliminate duplicates W: 11 10.073 1.984 0.235 0.789 0.900 0.700 CB 1.120 10 residues pruned to eliminate duplicates X: 11 9.792 1.950 0.023 0.856 1.000 0.900 CB 1.145 11 residues pruned to eliminate duplicates Y: 10 13.368 2.073 0.213 0.870 1.000 0.889 CB 1.294 10 residues pruned to eliminate duplicates Z: 11 13.352 2.011 0.401 0.839 0.900 0.800 CB 1.244 10 residues pruned to eliminate duplicates Z: 10 9.780 1.997 0.386 0.806 0.889 0.778 CB 1.015 10 residues pruned to eliminate duplicates Z: 11 13.893 1.969 0.310 0.886 1.000 0.800 CB 1.229 11 residues pruned to eliminate duplicates Z: 11 17.862 1.956 0.601 0.870 1.000 0.700 CB 1.316 11 residues pruned to eliminate duplicates Z: 8 16.801 2.123 0.343 0.873 1.000 1.000 N 1.622 20 residues pruned to eliminate duplicates Z: 11 11.655 2.021 0.494 0.574 0.900 0.300 CB 1.262 11 residues pruned to eliminate duplicates Z: 9 10.372 1.920 0.451 0.619 0.875 0.500 N 1.344 9 residues pruned to eliminate duplicates Z: 16 16.489 1.854 0.337 0.709 1.000 0.533 CB 1.421 16 residues pruned to eliminate duplicates Z: 15 19.548 1.905 0.635 0.730 0.929 0.571 CB 1.467 16 residues pruned to eliminate duplicates Z: 13 23.731 2.006 0.691 0.780 1.000 0.667 N 1.578 13 residues pruned to eliminate duplicates Z: 14 23.711 2.012 0.805 0.761 0.923 0.615 N 1.555 14 residues pruned to eliminate duplicates Z: 14 21.595 1.987 0.612 0.795 0.923 0.615 N 1.564 14 residues pruned to eliminate duplicates Z: 15 20.282 1.888 0.468 0.830 1.000 0.714 CA 1.471 15 residues pruned to eliminate duplicates Z: 7 6.543 1.829 0.292 0.513 0.833 0.500 CB 1.338 7 residues pruned to eliminate duplicates 6 1.466 1.534 -0.221 0.248 0.600 0.200 N 1.221 ? Z: 15 8.552 1.838 0.152 0.531 0.857 0.357 N 1.222 15 residues pruned to eliminate duplicates 31 residues left after pruning, divided into chains as follows: A: 5 B: 12 C: 14 CC for partial structure against native data = 12.41 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.424, Connect. = 0.530 for dens.mod. cycle 1 = 0.300, Contrast = 0.503, Connect. = 0.583 for dens.mod. cycle 2 = 0.300, Contrast = 0.536, Connect. = 0.622 for dens.mod. cycle 3 = 0.300, Contrast = 0.531, Connect. = 0.634 for dens.mod. cycle 4 = 0.300, Contrast = 0.528, Connect. = 0.641 for dens.mod. cycle 5 = 0.300, Contrast = 0.525, Connect. = 0.646 for dens.mod. cycle 6 = 0.300, Contrast = 0.522, Connect. = 0.651 for dens.mod. cycle 7 = 0.300, Contrast = 0.520, Connect. = 0.653 for dens.mod. cycle 8 = 0.300, Contrast = 0.518, Connect. = 0.657 for dens.mod. cycle 9 = 0.300, Contrast = 0.516, Connect. = 0.657 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 564 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 81 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.434 1.990 0.219 0.608 1.000 0.600 N 1.071 B: 9 10.717 2.037 0.077 0.829 1.000 0.750 CB 1.300 C: 11 11.192 1.939 0.272 0.814 1.000 0.700 CB 1.092 10 residues pruned to eliminate duplicates D: 6 4.643 2.028 0.374 0.755 1.000 0.600 CB 0.594 E: 9 14.151 1.834 0.372 0.750 1.000 0.500 O 1.591 6 residues pruned to eliminate duplicates F: 14 10.434 1.725 0.423 0.649 0.692 0.615 O 1.481 8 residues pruned to eliminate duplicates G: 14 20.685 1.961 0.642 0.817 0.923 0.538 CB 1.466 15 residues pruned to eliminate duplicates H: 6 6.300 1.382 1.033 0.753 0.800 0.600 N 1.000 I: 10 11.011 1.979 0.186 0.875 0.889 0.778 CB 1.280 10 residues pruned to eliminate duplicates J: 7 5.855 1.735 0.617 0.574 0.833 0.833 N 0.952 7 residues pruned to eliminate duplicates K: 14 18.623 1.975 0.372 0.814 0.923 0.615 CB 1.571 14 residues pruned to eliminate duplicates L: 8 16.901 2.125 0.458 0.852 1.000 0.857 CB 1.525 8 residues pruned to eliminate duplicates 6 0.222 1.521 0.425 0.578 0.800 0.600 CB 0.053 ? M: 11 8.193 1.587 0.459 0.549 0.900 0.500 O 1.185 11 residues pruned to eliminate duplicates N: 9 4.398 1.516 0.318 0.701 0.500 0.375 CB 1.296 9 residues pruned to eliminate duplicates O: 11 9.430 1.947 0.429 0.632 0.700 0.600 CB 1.353 11 residues pruned to eliminate duplicates P: 11 14.278 1.963 0.265 0.890 1.000 0.900 CB 1.308 10 residues pruned to eliminate duplicates Q: 9 7.679 1.785 0.214 0.695 1.000 0.625 CB 1.048 6 residues pruned to eliminate duplicates R: 6 2.295 1.354 0.980 0.408 0.600 0.400 CB 0.703 6 1.836 1.098 0.231 0.396 0.800 0.600 CB 0.847 ? S: 11 13.908 1.945 0.562 0.875 1.000 0.900 CB 1.053 11 residues pruned to eliminate duplicates T: 11 8.805 1.920 0.239 0.863 0.900 0.900 CB 0.954 11 residues pruned to eliminate duplicates U: 7 5.102 1.785 0.199 0.460 0.833 0.500 N 1.216 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds V: 13 15.553 1.949 0.390 0.794 1.000 0.667 CB 1.281 13 residues pruned to eliminate duplicates W: 11 14.423 2.001 0.387 0.849 0.900 0.800 CB 1.354 11 residues pruned to eliminate duplicates X: 12 15.052 2.040 0.284 0.837 0.909 0.818 CB 1.425 13 residues pruned to eliminate duplicates Y: 11 14.466 2.008 0.254 0.845 1.000 0.800 CB 1.350 11 residues pruned to eliminate duplicates Z: 12 15.275 2.060 0.242 0.825 1.000 0.636 CB 1.358 12 residues pruned to eliminate duplicates Z: 12 12.797 2.011 0.045 0.841 1.000 0.818 CB 1.369 12 residues pruned to eliminate duplicates Z: 12 13.863 2.030 0.137 0.861 1.000 0.727 CB 1.330 12 residues pruned to eliminate duplicates Z: 13 13.512 1.911 0.245 0.724 1.000 0.583 N 1.340 13 residues pruned to eliminate duplicates Z: 12 15.638 2.001 0.300 0.888 1.000 0.818 CB 1.305 12 residues pruned to eliminate duplicates Z: 12 16.721 2.041 0.338 0.860 1.000 0.636 CB 1.356 12 residues pruned to eliminate duplicates Z: 16 21.956 1.871 0.859 0.767 0.933 0.667 CB 1.378 15 residues pruned to eliminate duplicates Z: 7 12.287 2.055 0.311 0.773 1.000 0.833 CB 1.462 7 residues pruned to eliminate duplicates Z: 9 13.255 2.092 0.661 0.737 0.750 0.375 CB 1.453 9 residues pruned to eliminate duplicates Z: 14 21.029 2.086 0.549 0.706 0.846 0.538 N 1.769 14 residues pruned to eliminate duplicates Z: 15 20.870 2.027 0.638 0.727 0.857 0.643 CB 1.598 16 residues pruned to eliminate duplicates Z: 14 21.595 2.058 0.726 0.714 0.923 0.462 CB 1.505 15 residues pruned to eliminate duplicates Z: 15 20.156 1.931 0.762 0.726 0.857 0.571 CB 1.506 14 residues pruned to eliminate duplicates Z: 14 16.879 2.058 0.396 0.734 0.846 0.692 CB 1.560 14 residues pruned to eliminate duplicates Z: 8 14.813 1.916 0.685 0.767 0.857 0.429 CA 1.597 8 residues pruned to eliminate duplicates Z: 13 21.112 2.083 0.554 0.730 0.917 0.417 N 1.669 13 residues pruned to eliminate duplicates Z: 12 15.388 2.100 0.480 0.556 0.909 0.455 CB 1.555 12 residues pruned to eliminate duplicates 7 1.607 1.806 -0.090 0.299 0.833 0.333 CB 0.599 ? 26 residues left after pruning, divided into chains as follows: A: 12 B: 14 CC for partial structure against native data = 10.81 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.501, Connect. = 0.532 for dens.mod. cycle 1 = 0.300, Contrast = 0.565, Connect. = 0.580 for dens.mod. cycle 2 = 0.300, Contrast = 0.577, Connect. = 0.617 for dens.mod. cycle 3 = 0.300, Contrast = 0.565, Connect. = 0.632 for dens.mod. cycle 4 = 0.300, Contrast = 0.555, Connect. = 0.639 for dens.mod. cycle 5 = 0.300, Contrast = 0.548, Connect. = 0.643 for dens.mod. cycle 6 = 0.300, Contrast = 0.543, Connect. = 0.650 for dens.mod. cycle 7 = 0.300, Contrast = 0.540, Connect. = 0.654 for dens.mod. cycle 8 = 0.300, Contrast = 0.535, Connect. = 0.659 for dens.mod. cycle 9 = 0.300, Contrast = 0.531, Connect. = 0.658 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 559 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 68 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 7.550 1.915 0.735 0.532 0.667 0.333 CB 1.101 B: 9 9.745 1.833 0.328 0.732 1.000 0.750 CB 1.149 C: 7 5.453 1.497 0.105 0.871 1.000 0.833 CB 0.981 D: 12 6.714 1.655 0.113 0.754 0.818 0.727 CB 1.072 10 residues pruned to eliminate duplicates E: 12 7.543 1.725 0.759 0.612 0.727 0.364 CB 0.927 F: 7 8.889 1.846 0.679 0.838 1.000 0.833 N 0.875 11 residues pruned to eliminate duplicates G: 14 12.410 1.906 0.714 0.632 0.769 0.538 CB 1.210 13 residues pruned to eliminate duplicates H: 8 8.513 1.830 0.545 0.725 0.714 0.571 CB 1.300 8 residues pruned to eliminate duplicates 6 1.465 1.395 -0.093 0.477 0.600 0.400 O 0.884 ? I: 7 5.193 1.880 -0.056 0.711 0.833 0.667 N 1.185 J: 8 9.343 1.629 0.692 0.739 1.000 0.571 CB 1.034 8 residues pruned to eliminate duplicates K: 7 6.940 1.669 0.538 0.782 0.833 0.833 N 1.034 6 1.462 1.205 0.039 0.406 0.600 0.400 O 0.961 ? L: 8 4.267 1.465 0.407 0.405 0.714 0.286 O 1.211 M: 7 2.768 1.347 0.906 0.247 0.667 0.500 CB 0.884 Using tripeptides from previous cycle as seeds N: 10 15.029 1.899 0.649 0.850 1.000 0.778 CB 1.185 11 residues pruned to eliminate duplicates O: 9 10.745 1.866 0.271 0.872 1.000 0.875 CB 1.167 9 residues pruned to eliminate duplicates P: 8 12.051 2.129 0.307 0.832 1.000 1.000 CB 1.229 8 residues pruned to eliminate duplicates Q: 9 11.445 1.869 0.300 0.853 1.000 0.875 CB 1.231 9 residues pruned to eliminate duplicates R: 10 7.291 1.835 0.412 0.520 0.889 0.667 N 1.034 10 residues pruned to eliminate duplicates S: 12 11.328 1.811 0.266 0.775 1.000 0.545 CB 1.168 12 residues pruned to eliminate duplicates T: 11 8.407 1.762 0.274 0.671 1.000 0.900 CB 1.012 11 residues pruned to eliminate duplicates U: 12 7.931 1.735 0.336 0.699 0.818 0.455 CB 1.051 12 residues pruned to eliminate duplicates V: 11 10.699 1.796 0.339 0.825 1.000 0.700 CB 1.062 11 residues pruned to eliminate duplicates W: 16 16.131 1.906 0.672 0.674 0.800 0.467 CB 1.391 14 residues pruned to eliminate duplicates X: 6 15.879 2.224 0.507 0.857 1.000 0.800 CB 1.561 8 residues pruned to eliminate duplicates Y: 16 14.614 1.738 0.360 0.862 1.000 0.733 CB 1.173 16 residues pruned to eliminate duplicates Z: 14 19.524 2.000 0.472 0.773 1.000 0.615 CB 1.445 15 residues pruned to eliminate duplicates Z: 13 15.605 2.025 0.358 0.803 0.917 0.583 CB 1.371 13 residues pruned to eliminate duplicates Z: 12 15.155 2.050 0.557 0.611 0.909 0.364 CB 1.418 12 residues pruned to eliminate duplicates Z: 16 16.961 1.897 0.732 0.618 0.867 0.467 N 1.376 16 residues pruned to eliminate duplicates Z: 14 19.978 2.037 0.647 0.707 0.923 0.769 CB 1.482 14 residues pruned to eliminate duplicates Z: 9 8.376 1.718 0.558 0.654 0.750 0.500 N 1.278 9 residues pruned to eliminate duplicates Z: 9 10.406 2.042 0.931 0.572 0.625 0.250 CB 1.393 9 residues pruned to eliminate duplicates Z: 8 11.021 1.923 0.541 0.806 0.714 0.429 CA 1.507 7 residues pruned to eliminate duplicates Z: 8 11.192 1.867 0.373 0.791 0.857 0.571 CA 1.491 8 residues pruned to eliminate duplicates 24 residues left after pruning, divided into chains as follows: A: 10 B: 14 CC for partial structure against native data = 8.06 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.482, Connect. = 0.530 for dens.mod. cycle 1 = 0.300, Contrast = 0.555, Connect. = 0.578 for dens.mod. cycle 2 = 0.300, Contrast = 0.568, Connect. = 0.614 for dens.mod. cycle 3 = 0.300, Contrast = 0.556, Connect. = 0.627 for dens.mod. cycle 4 = 0.300, Contrast = 0.548, Connect. = 0.639 for dens.mod. cycle 5 = 0.300, Contrast = 0.543, Connect. = 0.646 for dens.mod. cycle 6 = 0.300, Contrast = 0.538, Connect. = 0.652 for dens.mod. cycle 7 = 0.300, Contrast = 0.534, Connect. = 0.655 for dens.mod. cycle 8 = 0.300, Contrast = 0.531, Connect. = 0.658 for dens.mod. cycle 9 = 0.300, Contrast = 0.528, Connect. = 0.661 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 530 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 75 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.986 1.544 0.704 0.368 1.000 0.600 CB 0.780 B: 12 15.056 1.996 0.535 0.688 0.909 0.545 CB 1.372 C: 6 5.704 2.048 0.510 0.700 1.000 0.600 CB 0.688 6 1.404 1.367 0.257 0.596 0.400 0.400 CB 0.833 ? D: 9 9.231 1.699 0.378 0.843 0.875 0.750 N 1.187 8 residues pruned to eliminate duplicates E: 8 8.996 1.733 0.546 0.710 1.000 0.429 CB 1.049 8 residues pruned to eliminate duplicates F: 6 9.030 1.674 0.825 0.847 0.800 0.400 O 1.226 G: 8 8.598 1.761 0.287 0.768 0.857 0.571 CB 1.319 8 residues pruned to eliminate duplicates H: 6 2.464 1.791 -0.286 0.838 1.000 1.000 CB 0.644 I: 8 10.019 1.657 0.727 0.554 0.857 0.429 N 1.465 J: 13 8.014 1.624 0.610 0.693 0.750 0.250 CB 0.989 20 residues pruned to eliminate duplicates K: 9 11.913 1.812 0.783 0.599 0.750 0.500 CB 1.582 10 residues pruned to eliminate duplicates L: 8 4.796 1.666 0.138 0.546 1.000 0.286 CB 0.913 M: 6 6.239 1.756 0.411 0.697 0.800 0.600 CB 1.175 6 residues pruned to eliminate duplicates N: 6 2.118 1.173 0.188 0.471 1.000 0.600 CB 0.700 O: 9 7.779 1.691 0.531 0.543 0.750 0.625 N 1.358 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds P: 6 11.102 1.866 0.651 0.810 1.000 0.600 CA 1.231 Q: 8 9.087 1.908 0.360 0.753 1.000 0.714 CB 1.057 13 residues pruned to eliminate duplicates R: 7 10.825 1.892 0.605 0.900 1.000 1.000 CB 1.039 7 residues pruned to eliminate duplicates S: 9 10.381 1.850 0.372 0.666 1.000 0.750 CB 1.239 7 residues pruned to eliminate duplicates T: 6 7.658 1.883 0.383 0.837 1.000 0.800 CB 0.983 6 residues pruned to eliminate duplicates U: 7 8.404 1.953 0.584 0.866 1.000 1.000 CB 0.812 8 residues pruned to eliminate duplicates V: 7 7.866 1.831 0.246 0.828 1.000 0.667 N 1.060 7 residues pruned to eliminate duplicates W: 8 8.241 1.690 0.252 0.876 1.000 0.857 N 1.069 8 residues pruned to eliminate duplicates X: 16 14.556 1.833 0.627 0.633 0.933 0.467 CB 1.192 14 residues pruned to eliminate duplicates Y: 7 9.623 1.907 0.659 0.708 0.833 0.667 N 1.234 8 residues pruned to eliminate duplicates Z: 7 12.324 1.859 0.466 0.779 1.000 1.000 N 1.444 7 residues pruned to eliminate duplicates Z: 13 16.193 2.038 0.733 0.641 0.833 0.500 CB 1.391 13 residues pruned to eliminate duplicates Z: 13 14.705 1.979 0.643 0.714 0.750 0.250 CB 1.434 13 residues pruned to eliminate duplicates Z: 13 19.884 2.030 0.645 0.748 0.917 0.583 N 1.503 13 residues pruned to eliminate duplicates Z: 13 19.111 2.049 0.448 0.800 0.917 0.750 CB 1.560 13 residues pruned to eliminate duplicates Z: 10 12.773 1.997 0.490 0.651 0.778 0.444 N 1.599 10 residues pruned to eliminate duplicates Z: 11 7.745 1.886 0.387 0.648 0.700 0.400 CB 1.165 11 residues pruned to eliminate duplicates Z: 8 9.371 1.989 0.489 0.636 0.857 0.429 CB 1.228 8 residues pruned to eliminate duplicates Z: 9 8.681 1.839 0.645 0.561 0.750 0.500 CB 1.275 9 residues pruned to eliminate duplicates 28 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 14 CC for partial structure against native data = 11.19 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.430, Connect. = 0.530 for dens.mod. cycle 1 = 0.300, Contrast = 0.506, Connect. = 0.576 for dens.mod. cycle 2 = 0.300, Contrast = 0.535, Connect. = 0.619 for dens.mod. cycle 3 = 0.300, Contrast = 0.532, Connect. = 0.629 for dens.mod. cycle 4 = 0.300, Contrast = 0.531, Connect. = 0.640 for dens.mod. cycle 5 = 0.300, Contrast = 0.530, Connect. = 0.646 for dens.mod. cycle 6 = 0.300, Contrast = 0.528, Connect. = 0.652 for dens.mod. cycle 7 = 0.300, Contrast = 0.526, Connect. = 0.655 for dens.mod. cycle 8 = 0.300, Contrast = 0.523, Connect. = 0.658 for dens.mod. cycle 9 = 0.300, Contrast = 0.522, Connect. = 0.660 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 530 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 71 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.896 1.855 0.435 0.668 0.667 0.500 N 1.358 B: 7 6.129 1.703 0.157 0.752 0.833 0.500 CB 1.217 7 residues pruned to eliminate duplicates C: 7 6.535 1.860 -0.009 0.715 1.000 0.500 CB 1.191 D: 6 2.600 1.709 0.520 0.421 0.600 0.400 CB 0.810 E: 6 7.052 1.933 0.326 0.865 1.000 0.800 CB 0.901 F: 6 3.128 1.745 0.547 0.775 0.800 0.600 CB 0.508 G: 13 8.947 1.721 0.223 0.828 0.917 0.750 CB 1.008 7 residues pruned to eliminate duplicates H: 7 5.842 1.489 0.271 0.764 0.833 0.500 CB 1.196 I: 7 4.853 1.737 0.467 0.545 0.833 0.833 N 0.893 J: 8 18.134 1.971 0.806 0.775 1.000 0.857 CA 1.510 K: 9 3.136 1.418 0.259 0.295 0.625 0.375 N 1.251 L: 11 8.079 1.617 0.137 0.698 1.000 0.600 CB 1.160 11 residues pruned to eliminate duplicates M: 7 6.365 1.915 -0.153 0.680 1.000 0.667 CB 1.358 12 residues pruned to eliminate duplicates N: 7 4.826 1.564 0.250 0.626 1.000 0.667 CB 0.895 O: 6 2.531 1.252 0.075 0.434 1.000 0.400 CB 0.901 Using tripeptides from previous cycle as seeds P: 7 10.292 2.101 0.364 0.853 1.000 0.667 CB 1.084 7 residues pruned to eliminate duplicates Q: 7 9.151 1.995 0.429 0.750 1.000 0.667 CB 1.048 7 residues pruned to eliminate duplicates R: 10 9.069 1.786 0.482 0.656 0.889 0.556 N 1.111 16 residues pruned to eliminate duplicates S: 8 8.792 1.977 0.192 0.760 0.857 0.714 CB 1.305 8 residues pruned to eliminate duplicates T: 8 8.574 1.814 0.305 0.681 1.000 0.571 CB 1.160 8 residues pruned to eliminate duplicates U: 8 10.855 2.055 0.291 0.882 1.000 0.857 N 1.119 8 residues pruned to eliminate duplicates V: 14 18.475 2.014 0.563 0.767 0.846 0.615 CB 1.518 21 residues pruned to eliminate duplicates W: 8 15.396 2.057 0.445 0.831 0.857 0.714 N 1.715 8 residues pruned to eliminate duplicates X: 14 17.851 2.008 0.309 0.814 0.923 0.538 CB 1.553 14 residues pruned to eliminate duplicates Y: 8 12.764 2.138 0.464 0.579 0.857 0.857 CB 1.667 8 residues pruned to eliminate duplicates Z: 15 22.821 1.992 0.671 0.701 1.000 0.500 CB 1.525 29 residues pruned to eliminate duplicates Z: 14 17.510 1.814 0.685 0.681 1.000 0.538 CB 1.345 14 residues pruned to eliminate duplicates Z: 13 19.673 2.051 0.641 0.725 0.917 0.500 N 1.502 13 residues pruned to eliminate duplicates Z: 17 16.392 1.884 0.710 0.662 0.812 0.562 CB 1.348 17 residues pruned to eliminate duplicates Z: 8 9.870 1.973 0.499 0.678 0.714 0.429 N 1.500 8 residues pruned to eliminate duplicates Z: 14 20.697 2.086 0.558 0.769 0.846 0.538 CB 1.645 14 residues pruned to eliminate duplicates Z: 17 11.568 1.843 0.187 0.623 0.875 0.500 CB 1.346 17 residues pruned to eliminate duplicates Z: 14 23.349 2.101 0.700 0.779 0.923 0.538 CB 1.536 14 residues pruned to eliminate duplicates 31 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 16 CC for partial structure against native data = 12.77 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.445, Connect. = 0.533 for dens.mod. cycle 1 = 0.300, Contrast = 0.520, Connect. = 0.584 for dens.mod. cycle 2 = 0.300, Contrast = 0.550, Connect. = 0.623 for dens.mod. cycle 3 = 0.300, Contrast = 0.545, Connect. = 0.632 for dens.mod. cycle 4 = 0.300, Contrast = 0.542, Connect. = 0.643 for dens.mod. cycle 5 = 0.300, Contrast = 0.539, Connect. = 0.652 for dens.mod. cycle 6 = 0.300, Contrast = 0.536, Connect. = 0.655 for dens.mod. cycle 7 = 0.300, Contrast = 0.532, Connect. = 0.656 for dens.mod. cycle 8 = 0.300, Contrast = 0.530, Connect. = 0.660 for dens.mod. cycle 9 = 0.300, Contrast = 0.527, Connect. = 0.661 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 528 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 70 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 22.167 2.032 0.689 0.801 0.923 0.538 CB 1.491 B: 7 6.064 1.992 0.123 0.784 1.000 0.833 CB 0.862 C: 6 11.909 1.750 0.686 0.683 1.000 0.400 N 1.526 6 residues pruned to eliminate duplicates D: 14 10.626 1.633 0.290 0.693 0.846 0.615 CB 1.385 14 residues pruned to eliminate duplicates E: 8 10.165 1.886 0.752 0.604 0.857 0.571 CB 1.229 8 residues pruned to eliminate duplicates F: 6 3.159 1.547 0.338 0.504 0.800 0.400 CB 0.849 G: 10 9.192 1.579 0.488 0.709 0.889 0.556 CB 1.214 10 residues pruned to eliminate duplicates H: 6 2.361 1.719 0.497 0.299 0.600 0.400 CB 0.856 I: 7 4.399 1.489 0.238 0.348 1.000 0.333 CB 1.148 J: 6 2.623 1.923 0.370 0.819 1.000 0.800 CB 0.337 K: 8 4.724 1.310 1.002 0.665 0.857 0.286 CB 0.682 6 1.320 1.273 0.303 0.297 0.600 0.400 N 0.744 ? 6 1.334 1.253 0.380 0.331 0.600 0.600 C 0.692 ? L: 16 12.919 1.894 0.239 0.606 0.867 0.533 CA 1.483 13 residues pruned to eliminate duplicates M: 7 10.829 1.736 0.429 0.788 1.000 0.833 N 1.383 7 residues pruned to eliminate duplicates N: 10 7.835 1.716 0.474 0.570 1.000 0.556 N 0.965 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds O: 7 2.829 1.436 0.161 0.177 1.000 0.167 CB 1.024 6 residues pruned to eliminate duplicates P: 10 8.316 1.796 0.347 0.781 1.000 0.778 CB 0.895 7 residues pruned to eliminate duplicates Q: 8 8.444 2.031 0.200 0.775 1.000 0.857 CB 1.027 9 residues pruned to eliminate duplicates R: 7 9.025 2.108 0.143 0.801 1.000 0.833 CB 1.175 7 residues pruned to eliminate duplicates S: 9 10.406 1.911 0.521 0.691 1.000 0.750 CB 1.063 8 residues pruned to eliminate duplicates T: 9 12.852 2.035 0.252 0.723 1.000 0.500 CB 1.458 9 residues pruned to eliminate duplicates U: 10 9.451 1.806 0.523 0.574 1.000 0.444 CB 1.067 10 residues pruned to eliminate duplicates V: 8 12.545 2.060 0.430 0.821 1.000 0.714 N 1.218 8 residues pruned to eliminate duplicates W: 15 19.686 2.048 0.489 0.739 0.857 0.571 CB 1.624 15 residues pruned to eliminate duplicates X: 17 17.371 1.872 0.599 0.650 0.875 0.562 CB 1.442 17 residues pruned to eliminate duplicates Y: 12 10.352 1.728 0.288 0.663 0.818 0.273 O 1.475 12 residues pruned to eliminate duplicates Z: 16 19.264 2.014 0.379 0.662 0.933 0.467 CB 1.651 16 residues pruned to eliminate duplicates Z: 17 19.142 1.974 0.357 0.704 0.938 0.500 CB 1.584 17 residues pruned to eliminate duplicates Z: 15 21.661 2.013 0.493 0.719 1.000 0.571 CB 1.579 17 residues pruned to eliminate duplicates Z: 15 16.856 2.011 0.648 0.719 0.786 0.643 CB 1.419 15 residues pruned to eliminate duplicates Z: 17 17.479 1.950 0.442 0.661 0.875 0.438 N 1.530 17 residues pruned to eliminate duplicates Z: 13 13.044 1.964 0.538 0.647 0.750 0.500 CB 1.449 13 residues pruned to eliminate duplicates Z: 16 13.656 1.962 0.455 0.615 0.733 0.533 CB 1.511 16 residues pruned to eliminate duplicates Z: 14 19.500 2.089 0.496 0.734 0.846 0.615 CB 1.657 14 residues pruned to eliminate duplicates Z: 16 17.043 2.035 0.304 0.726 0.867 0.467 N 1.560 16 residues pruned to eliminate duplicates Z: 9 8.061 1.794 0.447 0.494 0.875 0.500 CB 1.263 9 residues pruned to eliminate duplicates Z: 9 8.354 1.790 0.194 0.631 0.875 0.500 C 1.396 8 residues pruned to eliminate duplicates 33 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 15 CC for partial structure against native data = 10.81 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.481, Connect. = 0.529 for dens.mod. cycle 1 = 0.300, Contrast = 0.553, Connect. = 0.576 for dens.mod. cycle 2 = 0.300, Contrast = 0.570, Connect. = 0.614 for dens.mod. cycle 3 = 0.300, Contrast = 0.557, Connect. = 0.627 for dens.mod. cycle 4 = 0.300, Contrast = 0.547, Connect. = 0.638 for dens.mod. cycle 5 = 0.300, Contrast = 0.541, Connect. = 0.645 for dens.mod. cycle 6 = 0.300, Contrast = 0.536, Connect. = 0.648 for dens.mod. cycle 7 = 0.300, Contrast = 0.533, Connect. = 0.653 for dens.mod. cycle 8 = 0.300, Contrast = 0.529, Connect. = 0.655 for dens.mod. cycle 9 = 0.300, Contrast = 0.528, Connect. = 0.658 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 542 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 73 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 7.612 1.669 0.213 0.696 0.818 0.727 CB 1.159 B: 10 5.042 1.662 0.092 0.749 0.889 0.778 CB 0.834 C: 7 4.115 1.580 0.396 0.266 1.000 0.333 N 0.994 D: 8 13.923 1.885 0.752 0.823 0.857 0.571 CB 1.405 12 residues pruned to eliminate duplicates E: 8 5.365 1.331 0.489 0.679 0.857 0.429 N 1.012 7 residues pruned to eliminate duplicates F: 9 2.440 1.404 0.006 0.384 0.625 0.250 CB 1.105 G: 7 6.360 1.930 -0.178 0.795 1.000 0.667 CB 1.264 H: 8 2.606 1.643 -0.069 0.727 0.857 0.857 CB 0.612 8 residues pruned to eliminate duplicates I: 7 8.272 1.532 0.569 0.699 1.000 0.833 CB 1.172 7 residues pruned to eliminate duplicates J: 6 5.333 1.656 0.168 0.426 1.000 0.600 CB 1.331 6 residues pruned to eliminate duplicates K: 8 4.832 1.689 0.389 0.817 0.857 0.714 CB 0.690 L: 8 3.452 1.573 0.801 0.349 0.714 0.286 N 0.760 M: 7 3.177 1.568 0.918 0.384 0.667 0.500 N 0.732 N: 8 3.783 1.599 0.506 0.282 0.857 0.429 CB 0.885 O: 16 11.688 1.737 0.546 0.698 0.867 0.533 CB 1.082 9 residues pruned to eliminate duplicates P: 7 4.869 1.473 0.260 0.685 1.000 0.500 CA 0.904 7 residues pruned to eliminate duplicates Q: 8 4.291 1.724 0.164 0.643 0.857 0.571 CB 0.825 9 residues pruned to eliminate duplicates R: 7 3.337 1.293 0.503 0.307 1.000 0.500 CB 0.869 Using tripeptides from previous cycle as seeds S: 9 5.825 1.803 0.190 0.645 0.750 0.500 CB 1.118 7 residues pruned to eliminate duplicates T: 8 14.799 1.935 0.416 0.769 1.000 0.857 N 1.608 8 residues pruned to eliminate duplicates U: 9 13.475 1.946 0.342 0.753 1.000 0.750 CB 1.456 8 residues pruned to eliminate duplicates V: 9 14.798 1.960 0.447 0.787 1.000 1.000 CB 1.434 10 residues pruned to eliminate duplicates W: 9 12.831 1.787 0.488 0.795 1.000 0.875 N 1.318 9 residues pruned to eliminate duplicates X: 9 5.673 1.869 0.265 0.645 0.875 0.625 CB 0.847 9 residues pruned to eliminate duplicates Y: 9 9.466 1.861 0.204 0.734 1.000 0.875 CB 1.210 9 residues pruned to eliminate duplicates Z: 8 10.346 2.009 0.219 0.884 1.000 1.000 CB 1.154 8 residues pruned to eliminate duplicates Z: 16 15.459 1.819 0.389 0.722 0.933 0.733 CB 1.385 15 residues pruned to eliminate duplicates Z: 14 15.704 1.822 0.809 0.731 0.769 0.462 N 1.396 16 residues pruned to eliminate duplicates Z: 15 21.294 1.868 0.609 0.754 1.000 0.571 CB 1.509 15 residues pruned to eliminate duplicates Z: 6 8.626 2.017 0.937 0.702 0.800 0.400 CB 1.027 6 residues pruned to eliminate duplicates Z: 14 14.296 1.878 0.694 0.666 0.769 0.308 CB 1.390 14 residues pruned to eliminate duplicates Z: 14 11.577 1.911 0.523 0.631 0.769 0.538 CB 1.269 14 residues pruned to eliminate duplicates Z: 16 15.796 1.887 0.456 0.633 0.867 0.533 CB 1.511 16 residues pruned to eliminate duplicates Z: 10 9.156 1.828 0.906 0.701 0.778 0.667 N 0.938 8 residues pruned to eliminate duplicates Z: 8 7.692 1.805 0.580 0.720 0.714 0.571 CB 1.170 8 residues pruned to eliminate duplicates Z: 7 9.107 1.824 0.372 0.656 1.000 0.500 CB 1.285 7 residues pruned to eliminate duplicates Z: 10 8.497 1.732 0.849 0.574 0.667 0.444 N 1.235 10 residues pruned to eliminate duplicates Z: 14 8.737 1.722 0.501 0.440 0.846 0.462 N 1.180 14 residues pruned to eliminate duplicates Z: 12 6.474 1.742 0.628 0.481 0.727 0.455 CB 0.964 12 residues pruned to eliminate duplicates 33 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 17 CC for partial structure against native data = 12.24 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.457, Connect. = 0.527 for dens.mod. cycle 1 = 0.300, Contrast = 0.527, Connect. = 0.575 for dens.mod. cycle 2 = 0.300, Contrast = 0.552, Connect. = 0.615 for dens.mod. cycle 3 = 0.300, Contrast = 0.543, Connect. = 0.629 for dens.mod. cycle 4 = 0.300, Contrast = 0.537, Connect. = 0.638 for dens.mod. cycle 5 = 0.300, Contrast = 0.534, Connect. = 0.643 for dens.mod. cycle 6 = 0.300, Contrast = 0.532, Connect. = 0.648 for dens.mod. cycle 7 = 0.300, Contrast = 0.530, Connect. = 0.651 for dens.mod. cycle 8 = 0.300, Contrast = 0.526, Connect. = 0.655 for dens.mod. cycle 9 = 0.300, Contrast = 0.522, Connect. = 0.656 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 541 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 70 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.461 1.625 1.305 0.859 0.833 0.500 CB 0.718 B: 9 9.176 1.702 0.503 0.789 0.875 0.750 CB 1.125 C: 8 8.125 1.761 0.346 0.781 1.000 0.714 CB 1.011 D: 12 9.145 1.985 0.318 0.814 0.636 0.364 CB 1.260 9 residues pruned to eliminate duplicates E: 7 4.998 1.924 0.106 0.701 1.000 0.500 CB 0.798 7 residues pruned to eliminate duplicates F: 7 5.434 2.015 -0.053 0.810 0.833 0.667 CB 1.065 7 residues pruned to eliminate duplicates G: 7 7.667 1.802 0.506 0.811 1.000 0.833 CB 0.880 7 residues pruned to eliminate duplicates H: 14 7.612 1.568 0.200 0.496 0.923 0.308 N 1.220 I: 6 8.455 1.550 0.984 0.681 1.000 0.400 CB 1.040 J: 6 5.426 1.437 0.192 0.815 1.000 1.000 CA 1.078 6 residues pruned to eliminate duplicates K: 7 6.564 1.764 0.224 0.694 1.000 0.667 N 1.039 6 0.720 1.239 0.178 0.298 0.800 0.400 CB 0.345 ? Using tripeptides from previous cycle as seeds L: 6 2.258 1.315 0.349 0.197 0.800 0.600 CB 1.021 M: 7 7.431 2.041 -0.160 0.802 1.000 0.667 CB 1.360 7 residues pruned to eliminate duplicates N: 7 5.286 1.944 -0.060 0.474 1.000 0.833 CB 1.213 8 residues pruned to eliminate duplicates O: 7 9.972 2.067 0.274 0.753 1.000 0.667 CB 1.234 7 residues pruned to eliminate duplicates P: 7 10.464 2.070 0.206 0.801 1.000 0.833 CB 1.315 7 residues pruned to eliminate duplicates Q: 7 11.326 2.001 0.312 0.808 1.000 0.833 CB 1.347 7 residues pruned to eliminate duplicates R: 7 10.013 2.041 0.162 0.832 1.000 0.667 CB 1.294 7 residues pruned to eliminate duplicates S: 7 11.452 2.029 0.321 0.814 1.000 0.833 CB 1.327 7 residues pruned to eliminate duplicates T: 8 4.478 1.539 0.544 0.357 0.857 0.143 CB 0.970 U: 8 16.278 1.921 0.529 0.908 1.000 1.000 CB 1.488 12 residues pruned to eliminate duplicates V: 8 17.472 1.919 0.601 0.885 1.000 0.857 CB 1.552 8 residues pruned to eliminate duplicates W: 13 15.335 1.894 0.573 0.709 0.917 0.500 CB 1.340 14 residues pruned to eliminate duplicates X: 8 12.095 1.888 0.699 0.704 0.857 0.429 CB 1.381 8 residues pruned to eliminate duplicates Y: 14 13.354 1.871 0.649 0.791 0.769 0.462 CB 1.208 12 residues pruned to eliminate duplicates Z: 12 15.672 1.985 0.701 0.797 0.727 0.545 CB 1.484 12 residues pruned to eliminate duplicates Z: 15 15.756 1.871 0.957 0.593 0.857 0.357 CB 1.228 15 residues pruned to eliminate duplicates Z: 13 13.478 1.930 0.495 0.757 0.667 0.500 CB 1.609 13 residues pruned to eliminate duplicates Z: 11 7.049 1.919 0.460 0.503 0.700 0.400 CB 1.133 11 residues pruned to eliminate duplicates Z: 10 8.193 1.719 0.792 0.570 0.778 0.444 CB 1.065 10 residues pruned to eliminate duplicates Z: 8 8.736 1.804 0.812 0.639 0.714 0.429 CB 1.242 8 residues pruned to eliminate duplicates Z: 6 3.768 1.550 0.469 0.530 0.600 0.600 CB 1.198 6 residues pruned to eliminate duplicates Z: 12 6.636 1.692 0.681 0.379 0.636 0.545 CB 1.258 12 residues pruned to eliminate duplicates Z: 13 7.319 1.771 0.398 0.614 0.667 0.417 CB 1.149 13 residues pruned to eliminate duplicates 30 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 17 CC for partial structure against native data = 11.41 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.469, Connect. = 0.530 for dens.mod. cycle 1 = 0.300, Contrast = 0.536, Connect. = 0.568 for dens.mod. cycle 2 = 0.300, Contrast = 0.555, Connect. = 0.606 for dens.mod. cycle 3 = 0.300, Contrast = 0.545, Connect. = 0.620 for dens.mod. cycle 4 = 0.300, Contrast = 0.541, Connect. = 0.631 for dens.mod. cycle 5 = 0.300, Contrast = 0.536, Connect. = 0.640 for dens.mod. cycle 6 = 0.300, Contrast = 0.532, Connect. = 0.643 for dens.mod. cycle 7 = 0.300, Contrast = 0.528, Connect. = 0.649 for dens.mod. cycle 8 = 0.300, Contrast = 0.524, Connect. = 0.652 for dens.mod. cycle 9 = 0.300, Contrast = 0.521, Connect. = 0.653 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 571 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 73 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 9.063 1.978 0.575 0.784 1.000 0.600 CB 1.013 B: 7 5.998 1.540 0.674 0.835 0.833 0.500 CB 0.853 7 1.680 1.432 0.150 0.345 0.500 0.333 N 0.985 ? C: 11 8.795 1.656 0.408 0.847 0.900 0.800 CB 0.984 6 residues pruned to eliminate duplicates D: 9 8.732 1.755 0.502 0.770 0.875 0.875 CB 1.054 10 residues pruned to eliminate duplicates E: 10 7.385 1.699 0.503 0.406 1.000 0.667 CB 1.064 F: 8 5.673 1.532 0.261 0.646 0.857 0.571 CB 1.130 G: 8 10.336 1.743 0.269 0.835 0.857 0.714 N 1.543 6 residues pruned to eliminate duplicates H: 6 7.223 2.070 0.003 0.760 0.800 0.600 CB 1.543 I: 8 4.463 1.628 0.410 0.803 1.000 0.857 CB 0.564 8 residues pruned to eliminate duplicates J: 7 3.203 1.639 0.058 0.768 1.000 0.333 CB 0.595 7 residues pruned to eliminate duplicates K: 7 3.127 1.290 0.349 0.382 0.833 0.667 CB 0.999 L: 7 4.531 1.622 0.260 0.809 1.000 0.500 CB 0.692 7 residues pruned to eliminate duplicates M: 6 7.994 2.162 0.036 0.716 1.000 0.800 CB 1.312 N: 13 13.875 1.847 0.660 0.736 0.750 0.583 CB 1.409 17 residues pruned to eliminate duplicates O: 10 3.273 1.473 0.215 0.282 0.778 0.444 CB 1.002 P: 6 7.622 1.736 0.260 0.815 1.000 0.600 CB 1.185 5 residues pruned to eliminate duplicates Q: 7 2.283 1.520 0.103 0.745 0.667 0.500 CB 0.669 R: 7 3.638 1.565 0.400 0.658 1.000 0.667 CB 0.586 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds S: 10 9.244 1.829 0.323 0.494 1.000 0.667 CB 1.281 6 residues pruned to eliminate duplicates T: 7 10.618 2.070 0.410 0.751 1.000 0.667 CB 1.187 7 residues pruned to eliminate duplicates U: 8 7.303 1.935 0.376 0.608 1.000 0.857 CB 0.935 8 residues pruned to eliminate duplicates V: 9 10.053 1.863 0.791 0.696 1.000 0.750 CB 0.891 10 residues pruned to eliminate duplicates W: 7 13.469 2.094 0.667 0.799 1.000 0.667 CB 1.212 9 residues pruned to eliminate duplicates X: 17 12.003 1.794 0.322 0.682 1.000 0.562 CB 1.071 16 residues pruned to eliminate duplicates Y: 13 15.409 1.931 0.552 0.759 0.833 0.417 CB 1.414 14 residues pruned to eliminate duplicates Z: 7 10.160 1.883 0.577 0.782 1.000 0.833 CB 1.089 7 residues pruned to eliminate duplicates Z: 10 12.748 1.987 0.203 0.732 0.889 0.556 CB 1.623 10 residues pruned to eliminate duplicates Z: 16 12.589 1.931 0.340 0.616 0.800 0.333 CB 1.408 15 residues pruned to eliminate duplicates Z: 8 11.743 1.868 0.743 0.714 0.857 0.429 CB 1.311 8 residues pruned to eliminate duplicates Z: 13 12.011 1.920 0.506 0.681 0.833 0.417 CB 1.218 13 residues pruned to eliminate duplicates Z: 12 12.420 1.975 0.622 0.672 0.818 0.455 CB 1.220 12 residues pruned to eliminate duplicates Z: 14 17.001 1.884 0.724 0.813 0.846 0.615 N 1.307 14 residues pruned to eliminate duplicates Z: 14 11.909 1.748 0.558 0.729 0.846 0.538 CB 1.166 14 residues pruned to eliminate duplicates Z: 11 7.125 1.741 0.561 0.411 0.800 0.300 CB 1.137 11 residues pruned to eliminate duplicates Z: 8 7.266 1.706 0.673 0.552 0.714 0.429 N 1.282 8 residues pruned to eliminate duplicates Z: 9 9.776 1.834 1.059 0.499 0.625 0.375 N 1.466 9 residues pruned to eliminate duplicates Z: 9 7.546 1.872 0.657 0.534 0.750 0.375 CB 1.109 9 residues pruned to eliminate duplicates Z: 9 6.768 1.651 0.476 0.479 0.750 0.500 N 1.337 9 residues pruned to eliminate duplicates 28 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 14 CC for partial structure against native data = 10.72 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.460, Connect. = 0.534 for dens.mod. cycle 1 = 0.300, Contrast = 0.533, Connect. = 0.576 for dens.mod. cycle 2 = 0.300, Contrast = 0.557, Connect. = 0.613 for dens.mod. cycle 3 = 0.300, Contrast = 0.549, Connect. = 0.624 for dens.mod. cycle 4 = 0.300, Contrast = 0.543, Connect. = 0.635 for dens.mod. cycle 5 = 0.300, Contrast = 0.539, Connect. = 0.640 for dens.mod. cycle 6 = 0.300, Contrast = 0.534, Connect. = 0.646 for dens.mod. cycle 7 = 0.300, Contrast = 0.532, Connect. = 0.650 for dens.mod. cycle 8 = 0.300, Contrast = 0.529, Connect. = 0.652 for dens.mod. cycle 9 = 0.300, Contrast = 0.528, Connect. = 0.655 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 560 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 75 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.285 2.030 0.077 0.878 1.000 1.000 CB 0.933 B: 12 18.307 2.100 0.741 0.769 0.818 0.545 CB 1.454 C: 8 9.699 1.779 0.549 0.712 0.857 0.571 CA 1.280 6 residues pruned to eliminate duplicates D: 9 12.021 1.757 0.809 0.740 0.875 0.500 CB 1.232 9 residues pruned to eliminate duplicates E: 8 12.788 1.834 0.418 0.810 1.000 0.714 N 1.418 8 residues pruned to eliminate duplicates F: 6 3.567 1.627 0.283 0.497 0.800 0.400 N 0.958 G: 7 9.278 1.730 0.409 0.774 0.833 0.667 CA 1.464 7 residues pruned to eliminate duplicates H: 6 2.290 1.336 0.549 0.447 0.800 0.400 N 0.653 I: 6 3.325 1.358 0.316 0.487 0.800 0.600 CA 1.054 6 1.599 1.581 0.330 0.364 0.600 0.400 N 0.656 ? J: 11 4.425 1.588 0.610 0.404 0.700 0.400 N 0.865 11 residues pruned to eliminate duplicates 7 1.958 1.194 0.137 0.481 0.833 0.333 CB 0.720 ? 6 1.405 1.500 0.480 0.579 0.400 0.400 CB 0.656 ? K: 6 4.594 1.589 -0.005 0.778 1.000 0.600 N 1.017 Using tripeptides from previous cycle as seeds L: 7 11.828 2.156 0.330 0.744 1.000 0.667 CB 1.354 6 residues pruned to eliminate duplicates M: 7 6.823 2.085 0.102 0.684 0.833 0.667 CB 1.229 7 residues pruned to eliminate duplicates N: 10 7.906 1.865 0.257 0.448 0.889 0.556 CB 1.333 9 residues pruned to eliminate duplicates O: 7 11.531 2.122 0.347 0.782 1.000 0.667 CB 1.284 7 residues pruned to eliminate duplicates P: 6 5.719 2.064 0.269 0.862 1.000 1.000 CB 0.717 6 residues pruned to eliminate duplicates Q: 14 13.966 1.925 0.521 0.604 0.923 0.462 CB 1.298 14 residues pruned to eliminate duplicates R: 16 15.086 1.916 0.578 0.636 0.933 0.533 CB 1.216 16 residues pruned to eliminate duplicates S: 15 14.615 1.940 0.516 0.598 0.786 0.357 CB 1.539 13 residues pruned to eliminate duplicates T: 7 13.134 2.081 0.389 0.757 1.000 0.667 CB 1.476 9 residues pruned to eliminate duplicates U: 13 24.296 2.032 0.886 0.784 0.917 0.417 CB 1.555 14 residues pruned to eliminate duplicates V: 12 12.235 1.871 0.715 0.687 0.727 0.455 CB 1.332 12 residues pruned to eliminate duplicates W: 12 21.386 2.022 1.101 0.696 0.818 0.273 CB 1.550 12 residues pruned to eliminate duplicates X: 15 15.654 1.924 0.849 0.657 0.857 0.429 CB 1.185 15 residues pruned to eliminate duplicates Y: 10 8.046 1.798 0.826 0.509 0.667 0.222 N 1.215 10 residues pruned to eliminate duplicates Z: 11 8.050 1.761 0.907 0.473 0.700 0.400 CB 1.114 11 residues pruned to eliminate duplicates Z: 9 11.712 1.841 0.941 0.771 0.875 0.500 CB 1.042 8 residues pruned to eliminate duplicates 22 residues left after pruning, divided into chains as follows: A: 8 B: 14 CC for partial structure against native data = 8.96 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.451, Connect. = 0.535 for dens.mod. cycle 1 = 0.300, Contrast = 0.532, Connect. = 0.578 for dens.mod. cycle 2 = 0.300, Contrast = 0.556, Connect. = 0.615 for dens.mod. cycle 3 = 0.300, Contrast = 0.548, Connect. = 0.630 for dens.mod. cycle 4 = 0.300, Contrast = 0.542, Connect. = 0.638 for dens.mod. cycle 5 = 0.300, Contrast = 0.536, Connect. = 0.644 for dens.mod. cycle 6 = 0.300, Contrast = 0.532, Connect. = 0.649 for dens.mod. cycle 7 = 0.300, Contrast = 0.528, Connect. = 0.651 for dens.mod. cycle 8 = 0.300, Contrast = 0.526, Connect. = 0.654 for dens.mod. cycle 9 = 0.300, Contrast = 0.522, Connect. = 0.655 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 554 peaks > 0.5 sigma used to seed fragment search Space for about 173 unique residues taking solvent into account 67 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 9.054 2.302 -0.021 0.742 1.000 0.800 CB 1.446 B: 7 8.784 2.233 0.054 0.805 1.000 0.667 CB 1.167 6 residues pruned to eliminate duplicates C: 8 6.197 1.807 0.314 0.777 0.714 0.429 CB 1.081 D: 13 18.583 1.973 0.714 0.845 0.833 0.583 CB 1.415 8 residues pruned to eliminate duplicates E: 9 6.007 1.723 0.465 0.609 0.750 0.500 CB 1.012 F: 7 5.561 2.119 -0.263 0.746 0.833 0.833 CB 1.399 7 residues pruned to eliminate duplicates G: 6 6.713 1.540 0.623 0.613 1.000 0.600 CB 1.079 H: 6 8.468 1.672 0.396 0.834 1.000 1.000 CB 1.216 5 residues pruned to eliminate duplicates I: 8 4.159 1.605 0.083 0.591 0.714 0.429 CB 1.160 8 residues pruned to eliminate duplicates J: 8 8.644 1.996 0.147 0.845 0.857 0.857 CB 1.239 7 residues pruned to eliminate duplicates K: 13 14.124 2.086 0.624 0.809 0.833 0.667 CB 1.103 13 residues pruned to eliminate duplicates L: 7 3.698 1.649 0.558 0.383 0.833 0.333 N 0.799 6 1.526 1.022 0.777 0.328 0.600 0.400 N 0.757 ? M: 9 3.851 1.346 0.682 0.310 0.750 0.375 O 0.990 N: 14 6.467 1.685 0.200 0.360 0.769 0.462 CB 1.341 14 residues pruned to eliminate duplicates O: 7 5.244 1.520 0.586 0.483 0.833 0.667 N 1.084 P: 12 12.908 1.989 0.947 0.712 0.636 0.364 CB 1.303 12 residues pruned to eliminate duplicates Q: 9 7.267 1.655 0.419 0.610 1.000 0.875 CB 0.986 7 residues pruned to eliminate duplicates 6 1.024 1.238 -0.180 0.294 0.800 0.600 CB 0.710 ? R: 12 11.661 1.623 0.659 0.772 0.909 0.364 CB 1.129 7 residues pruned to eliminate duplicates S: 6 10.649 2.009 0.384 0.642 1.000 0.800 CB 1.500 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds T: 8 10.052 2.211 0.119 0.685 1.000 0.714 CB 1.296 U: 7 10.196 2.227 0.215 0.775 1.000 1.000 CB 1.206 7 residues pruned to eliminate duplicates V: 8 10.662 2.165 0.314 0.622 1.000 0.571 CB 1.262 16 residues pruned to eliminate duplicates W: 8 11.813 2.203 0.328 0.691 1.000 0.857 CB 1.282 X: 7 13.708 2.256 0.421 0.789 1.000 0.833 CB 1.355 17 residues pruned to eliminate duplicates Y: 8 14.314 2.174 0.557 0.773 1.000 0.714 CB 1.256 7 residues pruned to eliminate duplicates Z: 8 13.717 1.954 0.326 0.748 1.000 0.571 CB 1.604 6 residues pruned to eliminate duplicates Z: 16 15.080 1.934 0.517 0.732 0.933 0.533 CB 1.154 16 residues pruned to eliminate duplicates Z: 13 15.775 2.181 0.495 0.705 0.833 0.583 CB 1.391 13 residues pruned to eliminate duplicates Z: 15 17.848 2.059 0.668 0.688 0.857 0.500 CB 1.364 15 residues pruned to eliminate duplicates Z: 16 10.030 1.968 0.380 0.608 0.667 0.333 CB 1.291 16 residues pruned to eliminate duplicates Z: 15 14.715 1.992 0.658 0.627 0.786 0.429 CB 1.346 15 residues pruned to eliminate duplicates Z: 17 18.616 2.016 0.728 0.638 0.875 0.375 CB 1.342 17 residues pruned to eliminate duplicates Z: 12 8.200 1.881 0.951 0.476 0.636 0.364 CB 1.084 12 residues pruned to eliminate duplicates Z: 16 19.722 2.034 0.534 0.689 0.933 0.333 CB 1.472 16 residues pruned to eliminate duplicates Z: 9 9.791 1.996 0.527 0.601 0.750 0.500 CB 1.376 9 residues pruned to eliminate duplicates Z: 13 11.644 1.877 0.887 0.535 0.833 0.333 CB 1.100 13 residues pruned to eliminate duplicates Z: 10 11.289 1.885 0.868 0.759 0.667 0.333 CB 1.273 10 residues pruned to eliminate duplicates 25 residues left after pruning, divided into chains as follows: A: 9 B: 16 CC for partial structure against native data = 8.76 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 2 used as input for final density modification = 0.300, Contrast = 0.440, Connect. = 0.534 for dens.mod. cycle 1 = 0.300, Contrast = 0.514, Connect. = 0.578 for dens.mod. cycle 2 = 0.300, Contrast = 0.544, Connect. = 0.619 for dens.mod. cycle 3 = 0.300, Contrast = 0.541, Connect. = 0.632 for dens.mod. cycle 4 = 0.300, Contrast = 0.539, Connect. = 0.641 for dens.mod. cycle 5 = 0.300, Contrast = 0.537, Connect. = 0.645 for dens.mod. cycle 6 = 0.300, Contrast = 0.533, Connect. = 0.650 for dens.mod. cycle 7 = 0.300, Contrast = 0.530, Connect. = 0.652 for dens.mod. cycle 8 = 0.300, Contrast = 0.527, Connect. = 0.655 for dens.mod. cycle 9 = 0.300, Contrast = 0.525, Connect. = 0.656 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 5.87 - 4.56 - 3.96 - 3.58 - 3.32 - 3.11 - 2.95 - 2.81 - 2.70 - 2.60 0.609 0.717 0.731 0.696 0.650 0.686 0.690 0.662 0.622 0.583 0.763 0.885 0.865 0.858 0.804 0.839 0.874 0.847 0.804 0.796 N 535 543 533 546 520 549 535 561 518 510 Estimated mean FOM = 0.665 Pseudo-free CC = 68.24 % Best trace (cycle 2 with CC 27.96%) was saved as ./1vjf-2.6-parrot-hancs/1vjf-2.6-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.1 - Setup, data input and phasing 2.6 - FFTs and peak-searches 6.0 - Sphere of influence 0.4 - Rest of density modification 0.0 - Alpha-helix search 883.8 - Tripeptide search 1364.4 - Chain tracing 0.0 - NCS analysis 4.1 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 15:13:08 Total time: 2261.63 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 37.87 Used memory is bytes: 3542288