++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:22:40 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./2o8q-2.5-parrot-noncs/2o8q-2.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2o8q-2.5-parrot-noncs/2o8q-2.5-parrot-noncs.ins Phases from ./2o8q-2.5-parrot-noncs/2o8q-2.5-parrot-noncs.phi Native data from ./2o8q-2.5-parrot-noncs/2o8q-2.5-parrot-noncs.hkl Listing output to ./2o8q-2.5-parrot-noncs/2o8q-2.5-parrot-noncs.lst Phases output to ./2o8q-2.5-parrot-noncs/2o8q-2.5-parrot-noncs.phs Poly-Ala trace output to ./2o8q-2.5-parrot-noncs/2o8q-2.5-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 42 21 2 Allowed origin shift code: 9 14305 Reflections read from file ./2o8q-2.5-parrot-noncs/2o8q-2.5-parrot-noncs.phi 14305 Reflections read from file ./2o8q-2.5-parrot-noncs/2o8q-2.5-parrot-noncs.hkl 14305 Unique data, highest resolution = 2.501 Angstroms Anisotropic scaling: intensities multiplied by 0.000196h^2 +0.000196k^2 -0.000586l^2 +0.000000kl +0.000000hl +0.000000hk 105 Reflections with d > 2.701 and 0 in range 2.701 > d > 2.501 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 23 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.595 ** -f missing ?? ** = 0.274, Contrast = 0.073, Connect. = 0.452 for dens.mod. cycle 1 = 0.295, Contrast = 0.205, Connect. = 0.489 for dens.mod. cycle 2 = 0.300, Contrast = 0.442, Connect. = 0.626 for dens.mod. cycle 3 = 0.300, Contrast = 0.599, Connect. = 0.678 for dens.mod. cycle 4 = 0.300, Contrast = 0.703, Connect. = 0.704 for dens.mod. cycle 5 = 0.300, Contrast = 0.760, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.793, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.816, Connect. = 0.729 for dens.mod. cycle 8 = 0.300, Contrast = 0.831, Connect. = 0.732 for dens.mod. cycle 9 = 0.300, Contrast = 0.843, Connect. = 0.735 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 897 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 217 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.611 1.722 0.930 0.401 0.800 0.800 CB 1.234 B: 18 11.767 1.727 0.904 0.388 0.882 0.471 CB 1.107 C: 9 4.026 1.626 0.250 0.542 0.750 0.625 CB 0.895 D: 8 13.871 1.627 0.860 0.845 1.000 0.857 CB 1.288 E: 9 4.996 1.655 0.393 0.529 0.750 0.625 CB 0.992 F: 20 11.157 1.836 0.870 0.441 0.895 0.526 CB 0.886 G: 10 9.844 1.698 0.579 0.803 1.000 0.778 CB 0.939 H: 9 6.987 1.674 0.683 0.431 0.875 0.375 CB 1.076 I: 6 2.072 1.447 0.378 0.334 0.600 0.400 O 0.929 J: 10 10.307 1.780 0.484 0.674 1.000 0.778 CB 1.107 10 residues pruned to eliminate duplicates K: 11 3.985 1.717 0.240 0.369 0.800 0.500 CB 0.852 11 residues pruned to eliminate duplicates L: 7 11.585 1.705 0.757 0.643 1.000 0.500 CB 1.382 9 residues pruned to eliminate duplicates M: 10 10.948 1.773 0.819 0.401 1.000 0.444 CB 1.257 10 residues pruned to eliminate duplicates N: 7 8.048 1.670 0.640 0.699 0.833 0.833 CB 1.202 O: 12 16.888 1.827 0.744 0.702 0.909 0.818 N 1.462 P: 14 16.471 1.776 0.647 0.577 1.000 0.615 N 1.449 12 residues pruned to eliminate duplicates Q: 7 11.758 1.684 0.691 0.791 1.000 0.667 O 1.306 R: 12 17.112 1.861 0.624 0.650 1.000 0.727 N 1.485 12 residues pruned to eliminate duplicates S: 6 3.640 1.615 0.712 0.382 0.600 0.600 CA 1.112 T: 6 3.062 1.588 0.377 0.493 0.800 0.800 CB 0.788 U: 10 5.146 1.649 0.543 0.326 0.667 0.333 CB 1.225 8 residues pruned to eliminate duplicates V: 17 8.404 1.729 0.845 0.404 0.688 0.438 CB 1.060 5 residues pruned to eliminate duplicates W: 7 3.882 1.474 0.655 0.464 0.833 0.500 CB 0.809 X: 11 7.541 1.531 1.139 0.506 0.900 0.700 CB 0.804 Y: 19 11.416 1.707 0.920 0.336 0.889 0.500 CB 1.104 19 residues pruned to eliminate duplicates Z: 8 4.384 1.747 0.434 0.547 0.857 0.714 CB 0.737 Z: 20 12.063 1.743 0.701 0.385 0.947 0.579 CB 1.113 16 residues pruned to eliminate duplicates Z: 9 13.899 1.821 0.618 0.692 1.000 0.875 CB 1.399 Z: 12 10.962 1.734 0.776 0.515 0.818 0.545 CB 1.292 10 residues pruned to eliminate duplicates Z: 13 6.631 1.731 0.261 0.575 0.917 0.750 CB 0.890 9 residues pruned to eliminate duplicates Z: 12 16.612 1.839 0.486 0.727 1.000 0.818 N 1.494 12 residues pruned to eliminate duplicates Z: 13 11.243 1.820 0.515 0.674 0.833 0.667 CB 1.203 13 residues pruned to eliminate duplicates Z: 8 15.797 1.677 0.826 0.865 1.000 0.714 O 1.428 8 residues pruned to eliminate duplicates Z: 17 13.925 1.810 0.785 0.449 0.938 0.438 CB 1.211 19 residues pruned to eliminate duplicates Z: 6 10.109 1.764 0.636 0.688 1.000 1.000 CA 1.319 4 residues pruned to eliminate duplicates Z: 11 8.852 1.757 0.546 0.509 1.000 0.400 CB 1.021 11 residues pruned to eliminate duplicates Z: 9 11.518 1.819 0.338 0.617 1.000 0.625 CB 1.498 9 residues pruned to eliminate duplicates Z: 8 2.829 1.576 0.432 0.209 0.571 0.286 CB 1.169 Z: 15 9.889 1.747 0.756 0.270 0.857 0.500 CB 1.305 15 residues pruned to eliminate duplicates Z: 19 8.299 1.765 0.551 0.434 0.722 0.444 CB 1.059 19 residues pruned to eliminate duplicates Z: 19 12.618 1.810 0.650 0.363 0.944 0.556 CB 1.221 20 residues pruned to eliminate duplicates Z: 13 10.859 1.756 0.563 0.430 1.000 0.583 CB 1.228 13 residues pruned to eliminate duplicates Z: 25 9.507 1.599 0.615 0.430 0.833 0.375 CB 0.969 19 residues pruned to eliminate duplicates Z: 8 9.821 1.639 1.059 0.567 0.857 0.571 CB 1.203 Z: 8 11.611 1.873 0.558 0.570 0.857 0.571 CA 1.639 8 residues pruned to eliminate duplicates Z: 7 4.989 1.693 0.255 0.539 0.833 0.667 CB 1.107 Z: 13 16.716 1.803 0.564 0.708 1.000 0.917 N 1.417 13 residues pruned to eliminate duplicates Z: 6 7.829 1.526 0.574 0.766 1.000 0.800 CB 1.151 5 residues pruned to eliminate duplicates Z: 7 4.874 1.473 0.746 0.535 0.667 0.667 CB 1.121 6 residues pruned to eliminate duplicates Z: 11 6.440 1.737 0.065 0.484 0.900 0.400 CB 1.243 11 residues pruned to eliminate duplicates Z: 9 4.166 1.408 0.240 0.357 0.875 0.500 N 1.124 Z: 11 5.599 1.752 0.093 0.360 0.800 0.400 N 1.345 Z: 21 9.591 1.686 0.858 0.341 0.850 0.550 CB 0.958 23 residues pruned to eliminate duplicates Z: 11 4.583 1.471 0.628 0.350 0.700 0.600 CB 1.018 Z: 8 3.810 1.473 0.720 0.319 0.857 0.857 CB 0.810 Z: 12 8.900 1.737 0.561 0.347 0.909 0.455 N 1.285 12 residues pruned to eliminate duplicates Z: 7 13.157 1.883 0.800 0.745 0.833 0.833 CB 1.528 9 residues pruned to eliminate duplicates Z: 7 4.864 1.668 0.426 0.552 1.000 0.667 CB 0.793 Z: 13 4.990 1.563 0.179 0.307 0.917 0.500 CB 1.057 9 residues pruned to eliminate duplicates Z: 7 12.047 1.749 0.593 0.855 1.000 0.833 CB 1.303 Z: 11 5.574 1.599 0.403 0.435 0.800 0.500 CB 1.051 Z: 10 13.731 1.851 0.682 0.603 1.000 0.556 CB 1.332 16 residues pruned to eliminate duplicates Z: 7 4.856 1.727 0.717 0.441 0.667 0.500 CB 1.066 6 residues pruned to eliminate duplicates Z: 8 4.355 1.515 0.562 0.546 0.857 0.714 CB 0.776 8 residues pruned to eliminate duplicates Z: 7 8.008 1.720 0.587 0.497 1.000 0.667 CB 1.201 5 residues pruned to eliminate duplicates Z: 8 5.097 1.632 0.318 0.506 0.857 0.571 CB 1.039 7 residues pruned to eliminate duplicates Z: 6 8.960 1.649 0.902 0.388 1.000 0.800 N 1.440 8 residues pruned to eliminate duplicates Z: 9 4.056 1.438 0.303 0.593 0.875 0.625 CB 0.800 Z: 12 13.429 1.692 0.856 0.580 1.000 0.818 CB 1.193 24 residues pruned to eliminate duplicates Z: 12 7.638 1.600 0.538 0.476 0.818 0.545 CB 1.171 8 1.998 1.679 0.415 0.306 0.714 0.571 CB 0.552 ? Z: 7 4.558 1.594 0.498 0.605 1.000 0.833 CB 0.705 Z: 9 3.927 1.672 0.493 0.294 0.625 0.250 N 1.120 9 residues pruned to eliminate duplicates Z: 10 5.802 1.491 0.595 0.650 0.889 0.444 CB 0.795 10 residues pruned to eliminate duplicates Z: 6 5.497 1.669 0.698 0.293 0.800 0.400 C 1.368 Z: 17 8.079 1.811 0.658 0.300 0.750 0.438 CB 1.121 17 residues pruned to eliminate duplicates Z: 6 2.437 1.462 1.090 0.487 0.800 0.600 CB 0.452 Z: 9 7.646 1.475 0.818 0.630 0.875 0.625 CB 1.019 Z: 7 3.882 1.267 0.800 0.380 0.833 0.667 N 0.948 Z: 7 5.131 1.587 0.860 0.608 0.833 0.500 CB 0.769 Z: 22 12.926 1.731 0.904 0.393 0.810 0.571 CB 1.184 26 residues pruned to eliminate duplicates Z: 6 4.796 1.409 0.632 0.512 1.000 0.600 CB 0.922 Z: 11 3.563 1.756 0.370 0.383 0.600 0.400 CB 0.884 12 residues pruned to eliminate duplicates Z: 7 2.068 1.393 0.581 0.237 0.667 0.667 CB 0.780 Z: 9 5.772 1.587 0.766 0.413 0.875 0.500 CB 0.911 7 residues pruned to eliminate duplicates Z: 13 4.208 1.474 0.249 0.407 0.750 0.333 CB 0.970 Z: 10 3.609 1.493 0.264 0.392 0.667 0.444 CB 1.073 10 residues pruned to eliminate duplicates Z: 13 6.279 1.536 0.298 0.506 0.917 0.667 CB 0.987 13 residues pruned to eliminate duplicates Z: 7 10.492 1.596 0.774 0.840 1.000 0.500 CB 1.129 7 residues pruned to eliminate duplicates Z: 15 9.414 1.696 0.665 0.391 0.857 0.429 CB 1.167 Z: 16 8.779 1.760 0.637 0.252 0.800 0.333 CB 1.308 16 residues pruned to eliminate duplicates Z: 13 9.342 1.737 0.416 0.541 1.000 0.667 CB 1.053 11 residues pruned to eliminate duplicates Z: 6 2.331 1.281 0.854 0.300 0.600 0.400 CA 0.915 Z: 6 2.165 1.209 0.433 0.295 0.800 0.400 CB 0.879 Z: 7 5.907 1.652 0.401 0.427 1.000 0.500 CB 1.124 7 residues pruned to eliminate duplicates Z: 9 4.243 1.417 0.394 0.372 1.000 0.625 N 0.871 Z: 6 3.491 1.301 0.559 0.480 0.800 0.400 CB 0.982 Z: 9 2.458 1.758 0.246 0.364 0.750 0.500 CB 0.612 5 residues pruned to eliminate duplicates Z: 12 3.716 1.388 0.350 0.401 0.818 0.455 N 0.811 Z: 8 3.264 1.497 0.450 0.345 0.714 0.286 CB 0.941 Z: 7 4.993 1.430 1.090 0.711 0.833 0.833 CA 0.676 Z: 7 3.190 1.454 0.285 0.246 0.833 0.500 C 1.122 Z: 9 2.808 1.213 0.298 0.573 0.750 0.500 CB 0.784 8 1.133 1.213 0.333 0.264 0.571 0.429 N 0.607 ? Z: 23 15.799 1.780 0.926 0.421 0.909 0.500 CB 1.173 28 residues pruned to eliminate duplicates 149 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 14 D: 18 E: 6 F: 8 G: 6 H: 7 I: 6 J: 11 K: 7 L: 7 M: 7 N: 13 O: 23 CC for partial structure against native data = 23.21 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.612, Connect. = 0.647 for dens.mod. cycle 1 = 0.300, Contrast = 0.727, Connect. = 0.686 for dens.mod. cycle 2 = 0.300, Contrast = 0.838, Connect. = 0.721 for dens.mod. cycle 3 = 0.300, Contrast = 0.853, Connect. = 0.726 for dens.mod. cycle 4 = 0.300, Contrast = 0.861, Connect. = 0.729 for dens.mod. cycle 5 = 0.300, Contrast = 0.859, Connect. = 0.732 for dens.mod. cycle 6 = 0.300, Contrast = 0.859, Connect. = 0.734 for dens.mod. cycle 7 = 0.300, Contrast = 0.856, Connect. = 0.736 for dens.mod. cycle 8 = 0.300, Contrast = 0.854, Connect. = 0.737 for dens.mod. cycle 9 = 0.300, Contrast = 0.851, Connect. = 0.738 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 930 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 209 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 8.615 1.901 0.670 0.593 0.714 0.571 CB 1.315 B: 12 6.296 1.572 0.295 0.428 0.818 0.545 CB 1.229 C: 19 11.119 1.893 0.526 0.431 0.889 0.500 CB 1.097 D: 7 5.448 1.609 0.649 0.450 0.833 0.500 CB 1.059 E: 22 15.933 1.962 0.817 0.452 0.952 0.762 CB 1.076 8 residues pruned to eliminate duplicates F: 21 12.837 1.678 0.698 0.467 0.850 0.600 CB 1.226 19 residues pruned to eliminate duplicates G: 14 10.470 1.766 0.278 0.660 0.923 0.615 CB 1.202 7 residues pruned to eliminate duplicates H: 13 9.994 1.808 0.279 0.675 1.000 0.833 CB 1.061 14 residues pruned to eliminate duplicates I: 7 7.882 1.778 0.166 0.789 1.000 0.667 N 1.204 J: 9 10.313 1.890 0.724 0.569 0.875 0.625 CB 1.196 K: 13 6.702 1.882 0.348 0.425 0.833 0.417 CB 0.989 8 residues pruned to eliminate duplicates L: 7 15.972 2.007 0.693 0.785 1.000 0.833 CB 1.493 M: 6 5.553 1.745 0.312 0.497 0.800 0.600 CB 1.360 N: 9 6.322 1.711 0.404 0.589 0.875 0.250 CB 0.977 O: 23 11.281 1.847 0.534 0.404 0.818 0.409 CB 1.148 23 residues pruned to eliminate duplicates P: 15 7.065 1.734 0.315 0.564 0.714 0.571 CB 1.089 15 residues pruned to eliminate duplicates Q: 13 8.229 1.858 0.386 0.513 0.917 0.583 CB 0.994 R: 12 10.883 1.899 0.400 0.623 1.000 0.727 CB 1.099 12 residues pruned to eliminate duplicates S: 7 5.205 1.751 0.260 0.738 0.833 0.500 CB 0.934 T: 7 4.478 1.729 0.608 0.410 0.667 0.667 CB 1.084 U: 8 10.912 1.813 0.718 0.751 0.857 0.857 CB 1.235 6 residues pruned to eliminate duplicates V: 6 9.081 2.023 0.750 0.838 1.000 1.000 CB 0.858 6 residues pruned to eliminate duplicates W: 7 11.896 1.744 0.438 0.843 1.000 0.833 CB 1.442 7 residues pruned to eliminate duplicates X: 11 5.486 1.835 0.344 0.469 0.900 0.500 CB 0.806 11 residues pruned to eliminate duplicates Y: 9 6.487 1.516 0.314 0.586 0.875 0.625 CB 1.212 Z: 13 8.025 1.891 0.769 0.394 0.833 0.250 CB 0.930 12 residues pruned to eliminate duplicates Z: 12 9.602 1.849 0.339 0.562 1.000 0.818 CB 1.100 13 residues pruned to eliminate duplicates Z: 6 5.122 1.835 0.496 0.507 0.800 0.600 CB 1.036 Z: 20 17.016 1.989 0.830 0.497 0.947 0.632 CB 1.135 19 residues pruned to eliminate duplicates Z: 7 5.377 1.696 0.744 0.424 1.000 0.500 CB 0.804 7 residues pruned to eliminate duplicates Z: 19 9.851 1.765 0.533 0.388 0.778 0.278 CB 1.243 8 residues pruned to eliminate duplicates Z: 17 8.547 1.891 0.282 0.597 0.875 0.688 CB 0.918 24 residues pruned to eliminate duplicates Z: 14 10.480 2.027 0.335 0.458 1.000 0.462 CB 1.122 Z: 13 7.170 1.637 0.581 0.289 0.833 0.500 CB 1.216 Z: 13 10.534 1.837 0.475 0.621 1.000 0.667 CB 1.001 13 residues pruned to eliminate duplicates Z: 8 4.833 1.598 0.233 0.422 0.857 0.571 N 1.173 Z: 11 3.543 1.799 0.021 0.409 0.700 0.200 CB 0.958 11 residues pruned to eliminate duplicates Z: 12 13.912 1.896 0.362 0.761 1.000 0.818 CB 1.288 12 residues pruned to eliminate duplicates Z: 10 5.610 1.708 -0.166 0.684 1.000 0.778 CB 1.109 Z: 7 5.571 1.609 0.624 0.520 1.000 0.500 CB 0.853 Z: 13 14.560 1.992 1.318 0.383 0.833 0.667 CB 1.236 14 residues pruned to eliminate duplicates Z: 17 11.949 1.849 0.415 0.651 0.938 0.750 CB 1.058 17 residues pruned to eliminate duplicates Z: 6 3.396 1.305 0.689 0.469 0.800 0.400 N 0.889 6 residues pruned to eliminate duplicates Z: 7 3.164 1.705 0.291 0.413 0.667 0.667 CB 0.964 8 residues pruned to eliminate duplicates 9 1.381 1.592 -0.117 0.348 0.625 0.500 CB 0.655 ? Z: 10 11.443 1.890 0.785 0.523 0.889 0.444 CB 1.243 17 residues pruned to eliminate duplicates Z: 11 6.322 1.645 0.639 0.508 0.800 0.500 CB 0.920 11 residues pruned to eliminate duplicates Z: 9 4.485 1.671 0.732 0.370 0.750 0.375 CB 0.840 9 residues pruned to eliminate duplicates Z: 10 5.379 1.661 0.446 0.463 0.778 0.444 CB 0.996 Z: 12 6.669 1.605 0.277 0.504 0.818 0.455 CB 1.194 Z: 12 7.423 1.797 0.554 0.529 0.818 0.455 CB 0.952 Z: 6 7.325 1.798 0.391 0.841 1.000 1.000 CB 0.977 6 residues pruned to eliminate duplicates Z: 9 12.041 1.656 0.820 0.773 0.875 0.500 CA 1.268 Z: 8 3.830 1.773 0.471 0.101 0.714 0.286 CB 1.292 Z: 13 9.745 1.812 0.309 0.551 0.917 0.583 CB 1.230 13 residues pruned to eliminate duplicates Z: 7 2.484 1.371 0.080 0.418 1.000 0.500 N 0.746 7 residues pruned to eliminate duplicates Z: 14 9.353 1.646 0.360 0.583 0.769 0.538 CB 1.391 10 residues pruned to eliminate duplicates Z: 7 11.370 1.910 0.640 0.690 0.833 0.833 CA 1.494 7 residues pruned to eliminate duplicates Z: 6 2.809 1.381 0.358 0.448 0.600 0.400 N 1.177 Z: 11 4.923 1.830 0.216 0.355 0.700 0.500 CB 1.169 11 residues pruned to eliminate duplicates Z: 6 4.577 1.470 0.668 0.457 0.800 0.600 N 1.090 Z: 18 7.580 1.579 0.660 0.406 0.706 0.294 CB 1.097 Z: 9 6.069 1.536 0.513 0.567 1.000 0.625 CB 0.865 Z: 15 6.159 1.696 0.236 0.517 0.786 0.571 CB 0.983 15 residues pruned to eliminate duplicates Z: 12 6.049 1.766 0.220 0.541 0.818 0.727 CB 0.993 12 residues pruned to eliminate duplicates Z: 6 2.516 1.615 0.299 0.522 0.800 0.800 CB 0.656 Z: 6 4.035 1.861 0.915 0.477 0.800 0.600 CB 0.648 Z: 11 4.081 1.443 0.375 0.502 0.700 0.300 CB 0.927 Z: 10 5.792 1.668 0.799 0.411 0.667 0.444 CB 1.061 10 residues pruned to eliminate duplicates Z: 6 3.594 1.359 0.619 0.333 0.800 0.400 CB 1.097 Z: 12 8.029 1.709 0.282 0.558 1.000 0.455 CB 1.044 12 residues pruned to eliminate duplicates Z: 6 5.243 1.588 0.537 0.618 0.800 0.600 CB 1.074 Z: 11 6.074 1.565 0.378 0.410 0.900 0.700 CB 1.086 Z: 9 2.855 1.555 0.176 0.265 0.750 0.500 CB 0.962 9 residues pruned to eliminate duplicates Z: 6 7.923 1.920 0.272 0.774 1.000 0.800 CB 1.138 6 residues pruned to eliminate duplicates Z: 11 5.511 1.606 0.279 0.441 0.700 0.500 CB 1.287 11 residues pruned to eliminate duplicates Z: 17 15.981 1.999 0.850 0.526 0.938 0.688 CB 1.124 17 residues pruned to eliminate duplicates 7 1.698 1.194 0.466 0.301 0.667 0.500 N 0.741 ? Z: 8 2.138 1.325 0.170 0.141 1.000 0.429 CB 0.813 Z: 7 3.655 1.755 0.218 0.652 0.833 0.500 CB 0.727 Z: 8 6.133 1.644 0.440 0.600 0.714 0.286 CB 1.247 Z: 14 7.764 1.790 0.132 0.625 0.846 0.692 CB 1.117 14 residues pruned to eliminate duplicates Z: 11 3.885 1.645 0.186 0.444 0.700 0.400 CB 0.953 Z: 12 6.352 1.787 0.183 0.560 0.909 0.636 CB 0.940 12 residues pruned to eliminate duplicates Z: 9 5.870 1.629 0.328 0.761 1.000 0.875 CB 0.761 9 residues pruned to eliminate duplicates Z: 7 2.658 1.382 0.227 0.301 0.833 0.333 CB 0.959 Using tripeptides from previous cycle as seeds Z: 8 12.587 1.842 0.556 0.724 1.000 0.857 CB 1.356 Z: 8 8.712 1.886 0.283 0.566 1.000 0.571 CB 1.277 8 residues pruned to eliminate duplicates Z: 10 7.317 1.816 0.477 0.483 1.000 0.667 CB 0.925 11 residues pruned to eliminate duplicates Z: 7 10.418 2.044 0.550 0.618 1.000 0.667 CB 1.201 16 residues pruned to eliminate duplicates Z: 6 4.065 1.431 0.370 0.473 1.000 0.800 CB 0.953 12 residues pruned to eliminate duplicates Z: 7 5.262 1.368 1.289 0.409 0.833 0.500 CB 0.905 7 residues pruned to eliminate duplicates Z: 18 11.144 1.932 0.411 0.449 0.882 0.529 CB 1.183 18 residues pruned to eliminate duplicates Z: 17 14.719 2.015 0.621 0.499 1.000 0.500 CB 1.128 17 residues pruned to eliminate duplicates Z: 25 14.203 1.916 0.667 0.514 0.875 0.708 CB 1.023 25 residues pruned to eliminate duplicates Z: 19 12.879 1.985 0.715 0.429 0.944 0.556 CB 1.016 19 residues pruned to eliminate duplicates Z: 16 15.795 2.067 0.574 0.566 1.000 0.600 CB 1.176 31 residues pruned to eliminate duplicates Z: 6 4.932 1.713 1.020 0.342 1.000 0.400 CB 0.757 Z: 15 10.156 1.950 0.565 0.474 0.929 0.643 CB 0.984 21 residues pruned to eliminate duplicates Z: 18 13.604 1.988 0.659 0.471 0.941 0.647 CB 1.095 17 residues pruned to eliminate duplicates Z: 8 10.860 1.775 0.522 0.758 1.000 0.571 CB 1.207 8 residues pruned to eliminate duplicates Z: 8 12.509 1.695 0.640 0.790 1.000 0.429 CB 1.319 8 residues pruned to eliminate duplicates Z: 8 18.009 1.901 0.870 0.814 1.000 0.714 N 1.457 9 residues pruned to eliminate duplicates Z: 8 10.908 1.847 0.563 0.775 0.857 0.714 N 1.306 8 residues pruned to eliminate duplicates Z: 6 10.295 2.047 0.590 0.679 0.800 0.600 CA 1.500 6 residues pruned to eliminate duplicates Z: 10 10.906 1.730 0.896 0.704 0.889 0.556 CB 1.035 10 residues pruned to eliminate duplicates Z: 7 5.709 1.477 0.545 0.560 1.000 0.500 N 0.963 7 residues pruned to eliminate duplicates Z: 6 2.370 1.650 0.515 0.285 0.800 0.400 CB 0.675 6 residues pruned to eliminate duplicates Z: 9 2.951 1.394 0.636 0.305 0.875 0.625 CB 0.650 9 residues pruned to eliminate duplicates Z: 6 3.510 1.666 0.280 0.453 1.000 0.400 CB 0.772 6 residues pruned to eliminate duplicates Z: 24 10.458 1.727 0.530 0.488 0.826 0.609 CB 1.011 29 residues pruned to eliminate duplicates Z: 7 5.682 1.869 0.567 0.770 0.667 0.667 CB 0.936 7 residues pruned to eliminate duplicates Z: 25 9.069 1.709 0.266 0.502 0.833 0.542 CB 1.024 25 residues pruned to eliminate duplicates Z: 9 4.379 1.743 0.316 0.511 0.750 0.750 CB 0.890 9 residues pruned to eliminate duplicates Z: 8 8.809 1.833 0.464 0.707 1.000 0.857 CB 1.028 8 residues pruned to eliminate duplicates Z: 7 4.446 1.458 0.402 0.622 1.000 0.500 CB 0.792 6 residues pruned to eliminate duplicates Z: 6 2.939 1.676 0.170 0.421 1.000 0.800 CA 0.728 6 residues pruned to eliminate duplicates Z: 10 7.737 1.899 0.137 0.581 1.000 0.667 CB 1.105 10 residues pruned to eliminate duplicates Z: 17 6.825 1.770 0.412 0.523 0.812 0.500 CB 0.822 17 residues pruned to eliminate duplicates Z: 14 9.563 1.671 0.650 0.421 0.846 0.385 CB 1.234 Z: 7 5.760 1.406 0.577 0.570 1.000 0.833 N 0.991 Z: 7 3.375 1.466 0.943 0.384 0.833 0.500 N 0.656 7 residues pruned to eliminate duplicates Z: 21 15.411 1.980 1.024 0.445 0.800 0.600 CB 1.137 21 residues pruned to eliminate duplicates Z: 19 16.810 2.049 0.960 0.507 0.889 0.778 CB 1.102 19 residues pruned to eliminate duplicates Z: 19 16.892 2.023 1.066 0.512 0.889 0.611 CB 1.059 19 residues pruned to eliminate duplicates Z: 20 19.769 1.996 1.169 0.526 0.947 0.737 CB 1.078 21 residues pruned to eliminate duplicates Z: 6 3.383 1.463 0.382 0.417 0.800 0.200 O 1.019 6 residues pruned to eliminate duplicates Z: 11 12.029 1.893 0.995 0.607 0.800 0.600 CB 1.137 11 residues pruned to eliminate duplicates Z: 10 14.597 1.923 1.052 0.575 1.000 0.667 CB 1.147 9 residues pruned to eliminate duplicates Z: 6 8.013 1.795 1.159 0.411 0.800 0.600 N 1.269 7 residues pruned to eliminate duplicates 146 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 7 D: 14 E: 6 F: 8 G: 7 H: 7 I: 13 J: 8 K: 26 L: 8 M: 7 N: 21 CC for partial structure against native data = 21.62 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.570, Connect. = 0.644 for dens.mod. cycle 1 = 0.300, Contrast = 0.676, Connect. = 0.682 for dens.mod. cycle 2 = 0.300, Contrast = 0.785, Connect. = 0.718 for dens.mod. cycle 3 = 0.300, Contrast = 0.799, Connect. = 0.722 for dens.mod. cycle 4 = 0.300, Contrast = 0.811, Connect. = 0.726 for dens.mod. cycle 5 = 0.300, Contrast = 0.813, Connect. = 0.727 for dens.mod. cycle 6 = 0.300, Contrast = 0.817, Connect. = 0.729 for dens.mod. cycle 7 = 0.300, Contrast = 0.817, Connect. = 0.730 for dens.mod. cycle 8 = 0.300, Contrast = 0.820, Connect. = 0.732 for dens.mod. cycle 9 = 0.300, Contrast = 0.820, Connect. = 0.733 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 924 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 199 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 24 18.442 1.964 0.681 0.509 0.913 0.652 CB 1.264 B: 17 7.743 1.724 0.485 0.388 0.812 0.500 CB 1.048 C: 7 2.931 1.688 0.014 0.379 0.833 0.500 CB 0.955 D: 15 7.703 1.920 0.485 0.236 0.857 0.286 CB 1.145 15 residues pruned to eliminate duplicates E: 8 10.582 1.858 0.355 0.797 1.000 0.714 CB 1.224 F: 12 10.679 1.905 0.346 0.689 0.909 0.727 CB 1.161 7 residues pruned to eliminate duplicates G: 9 6.045 1.666 0.446 0.397 0.875 0.375 CB 1.131 H: 8 5.078 1.927 -0.118 0.540 1.000 0.714 CB 1.086 I: 10 13.381 1.799 0.513 0.729 1.000 0.778 N 1.334 8 residues pruned to eliminate duplicates J: 12 3.285 1.684 0.245 0.099 0.636 0.273 CB 1.241 K: 16 9.210 1.758 0.412 0.514 0.867 0.600 CB 1.091 12 residues pruned to eliminate duplicates L: 7 3.132 1.551 0.448 0.246 1.000 0.333 N 0.764 7 residues pruned to eliminate duplicates M: 7 8.177 1.674 0.296 0.747 1.000 0.667 CA 1.234 N: 12 6.289 1.760 0.216 0.284 0.909 0.364 CB 1.243 6 residues pruned to eliminate duplicates O: 8 5.868 1.692 0.445 0.477 0.857 0.571 CA 1.083 P: 6 3.894 1.702 0.169 0.332 0.800 0.600 N 1.314 Q: 6 6.201 1.745 0.756 0.610 0.800 0.400 CB 1.019 R: 8 4.984 1.759 0.440 0.480 0.571 0.429 CB 1.327 S: 8 9.448 1.695 0.752 0.496 1.000 0.429 CB 1.208 8 residues pruned to eliminate duplicates T: 11 6.557 1.768 0.627 0.416 0.700 0.600 CB 1.124 U: 9 6.219 1.559 0.598 0.497 0.875 0.750 N 1.011 V: 6 5.550 1.812 -0.143 0.776 1.000 0.800 CB 1.253 W: 13 9.278 1.612 0.588 0.538 0.750 0.500 N 1.343 9 residues pruned to eliminate duplicates X: 6 2.592 1.683 0.422 0.334 0.600 0.400 O 0.968 Y: 22 16.171 2.001 0.769 0.453 0.905 0.667 CB 1.155 22 residues pruned to eliminate duplicates Z: 19 9.660 1.748 0.069 0.610 0.889 0.722 CB 1.235 13 residues pruned to eliminate duplicates Z: 15 10.281 1.808 0.211 0.619 1.000 0.571 CB 1.121 7 residues pruned to eliminate duplicates Z: 11 8.296 1.713 0.155 0.570 1.000 0.800 CB 1.239 11 residues pruned to eliminate duplicates Z: 7 6.376 1.990 0.174 0.344 1.000 0.833 CB 1.319 7 residues pruned to eliminate duplicates Z: 8 9.849 1.938 0.611 0.548 0.714 0.571 CB 1.593 Z: 9 8.330 1.631 0.563 0.654 1.000 0.625 CB 1.001 Z: 19 11.081 1.922 0.813 0.323 0.778 0.500 CB 1.171 19 residues pruned to eliminate duplicates Z: 16 10.091 1.837 0.752 0.393 0.867 0.467 CB 1.046 8 residues pruned to eliminate duplicates Z: 9 5.187 1.794 0.589 0.337 0.875 0.500 CB 0.879 9 residues pruned to eliminate duplicates Z: 15 8.776 1.751 0.596 0.349 0.929 0.500 CB 1.065 14 residues pruned to eliminate duplicates Z: 9 11.334 1.679 0.509 0.869 1.000 0.625 N 1.155 9 residues pruned to eliminate duplicates Z: 6 5.437 1.607 0.452 0.777 1.000 0.600 CB 0.815 6 residues pruned to eliminate duplicates Z: 9 5.687 1.791 0.177 0.588 0.875 0.625 CB 1.001 Z: 7 11.643 1.941 0.696 0.605 1.000 0.500 CB 1.307 7 residues pruned to eliminate duplicates Z: 16 10.685 1.928 0.654 0.310 0.800 0.600 CB 1.335 16 residues pruned to eliminate duplicates Z: 11 14.354 2.090 0.632 0.429 1.000 0.600 CB 1.432 11 residues pruned to eliminate duplicates Z: 9 4.466 1.512 0.824 0.347 0.750 0.375 CB 0.901 9 residues pruned to eliminate duplicates Z: 15 7.060 1.724 0.576 0.505 0.857 0.714 CB 0.806 9 residues pruned to eliminate duplicates 9 1.645 1.780 -0.097 0.399 0.625 0.625 CB 0.644 ? Z: 9 11.036 1.833 1.159 0.576 0.875 0.500 CB 1.047 9 residues pruned to eliminate duplicates Z: 11 5.694 1.805 0.072 0.469 0.800 0.600 CB 1.200 11 residues pruned to eliminate duplicates Z: 9 11.084 1.759 0.391 0.828 1.000 0.875 CA 1.206 9 residues pruned to eliminate duplicates Z: 6 4.343 1.763 -0.135 0.757 1.000 0.600 CB 1.013 6 residues pruned to eliminate duplicates Z: 8 10.838 1.840 0.389 0.787 0.857 0.714 CA 1.453 8 residues pruned to eliminate duplicates Z: 9 4.154 1.532 0.423 0.356 0.875 0.500 N 0.900 Z: 10 8.571 1.882 0.199 0.560 0.889 0.667 CB 1.343 10 residues pruned to eliminate duplicates Z: 7 5.671 1.639 0.421 0.419 1.000 0.500 N 1.082 8 1.676 1.443 -0.066 0.371 0.857 0.714 CB 0.630 ? Z: 16 6.046 1.490 0.488 0.345 0.800 0.733 CB 1.042 Z: 7 4.729 1.746 0.168 0.557 0.833 0.500 CB 1.075 Z: 8 7.561 1.770 0.717 0.596 0.857 0.714 CB 1.000 Z: 6 4.640 1.632 0.182 0.687 0.800 0.800 CB 1.133 Z: 6 5.244 1.480 0.427 0.780 1.000 1.000 CA 0.867 6 residues pruned to eliminate duplicates Z: 10 3.574 1.547 0.477 0.235 0.778 0.444 CB 0.912 10 residues pruned to eliminate duplicates Z: 15 5.860 1.671 0.516 0.471 0.857 0.500 CB 0.743 15 residues pruned to eliminate duplicates Z: 8 5.113 1.729 0.283 0.256 0.857 0.429 CB 1.343 Z: 6 4.100 1.493 0.359 0.677 0.800 0.600 CB 0.960 Z: 8 2.044 1.390 0.353 0.306 0.714 0.429 CB 0.714 Z: 10 4.126 1.533 0.440 0.308 0.778 0.444 CB 0.991 8 residues pruned to eliminate duplicates Z: 7 2.685 1.451 0.476 0.217 0.833 0.500 CB 0.856 Z: 10 7.143 1.668 0.463 0.446 0.778 0.556 CB 1.325 8 residues pruned to eliminate duplicates Z: 12 5.020 1.587 0.831 0.233 0.909 0.455 CB 0.781 Z: 6 6.992 1.818 0.288 0.592 1.000 0.600 CB 1.223 5 residues pruned to eliminate duplicates Z: 7 2.594 1.421 0.211 0.335 0.833 0.333 CB 0.884 Z: 10 3.810 1.612 0.519 0.396 0.667 0.556 CB 0.868 Z: 11 3.240 1.537 0.105 0.497 0.800 0.600 CB 0.756 11 residues pruned to eliminate duplicates Z: 6 2.604 1.398 0.381 0.453 0.600 0.600 N 1.055 Z: 10 3.628 1.541 0.266 0.530 0.778 0.778 CB 0.774 10 residues pruned to eliminate duplicates Z: 14 6.431 1.704 0.261 0.513 0.692 0.308 N 1.184 13 residues pruned to eliminate duplicates Z: 9 3.758 1.765 0.307 0.300 0.625 0.500 CB 1.152 6 residues pruned to eliminate duplicates Z: 9 3.794 1.811 0.076 0.347 0.875 0.500 CB 0.929 9 residues pruned to eliminate duplicates Z: 6 2.355 1.033 0.691 0.725 0.800 0.600 N 0.615 Z: 26 12.056 1.756 0.878 0.328 0.880 0.440 CB 1.003 26 residues pruned to eliminate duplicates Z: 6 3.152 1.476 0.617 0.443 0.600 0.600 N 1.044 Z: 8 5.348 1.500 0.775 0.596 0.714 0.714 CA 0.970 Z: 6 6.789 1.794 0.132 0.777 1.000 0.800 CB 1.170 6 residues pruned to eliminate duplicates Z: 8 4.595 1.626 0.019 0.533 1.000 0.571 CB 1.015 7 1.714 1.220 0.349 0.246 0.667 0.500 CB 0.855 ? Using tripeptides from previous cycle as seeds Z: 8 11.467 2.085 0.208 0.685 1.000 0.714 CB 1.452 8 residues pruned to eliminate duplicates Z: 9 7.722 2.006 0.146 0.599 0.875 0.625 CB 1.235 9 residues pruned to eliminate duplicates Z: 12 7.380 1.792 0.428 0.514 0.818 0.455 CB 1.048 12 residues pruned to eliminate duplicates Z: 11 8.979 1.893 0.246 0.613 1.000 0.700 CB 1.081 11 residues pruned to eliminate duplicates Z: 13 7.166 1.817 0.163 0.578 0.917 0.667 CB 0.990 14 residues pruned to eliminate duplicates Z: 8 7.465 1.793 0.717 0.744 0.714 0.429 CB 1.031 Z: 8 10.476 1.770 0.778 0.796 1.000 0.714 CB 0.971 8 residues pruned to eliminate duplicates Z: 7 15.290 2.047 0.713 0.809 1.000 0.833 CB 1.360 8 residues pruned to eliminate duplicates Z: 7 12.747 1.842 0.675 0.781 1.000 0.667 CB 1.317 6 residues pruned to eliminate duplicates Z: 6 9.417 2.030 0.416 0.832 0.800 0.800 CA 1.374 6 residues pruned to eliminate duplicates Z: 12 8.373 1.743 0.705 0.461 0.727 0.545 CB 1.215 12 residues pruned to eliminate duplicates Z: 6 10.061 1.824 0.366 0.645 1.000 0.600 CB 1.577 8 residues pruned to eliminate duplicates Z: 6 4.811 1.365 0.425 0.654 0.800 0.600 C 1.199 6 residues pruned to eliminate duplicates Z: 17 8.381 1.615 0.199 0.537 0.812 0.562 CB 1.284 17 residues pruned to eliminate duplicates Z: 9 4.129 1.558 0.357 0.336 0.625 0.125 N 1.323 Z: 6 3.847 1.381 0.429 0.420 1.000 0.600 CB 0.948 Z: 8 6.906 1.386 0.687 0.458 1.000 0.714 N 1.165 20 residues pruned to eliminate duplicates Z: 7 3.449 1.330 0.600 0.493 0.667 0.667 N 1.000 5 residues pruned to eliminate duplicates Z: 8 17.526 1.928 0.763 0.864 1.000 0.857 CB 1.429 8 residues pruned to eliminate duplicates Z: 12 9.364 1.677 0.304 0.622 1.000 0.818 CB 1.151 12 residues pruned to eliminate duplicates Z: 9 14.852 1.810 1.009 0.728 1.000 0.625 CB 1.176 9 residues pruned to eliminate duplicates Z: 10 11.139 1.733 0.661 0.602 1.000 0.444 N 1.170 10 residues pruned to eliminate duplicates Z: 12 6.524 1.732 0.294 0.445 0.818 0.364 CB 1.134 12 residues pruned to eliminate duplicates Z: 11 9.626 1.693 0.669 0.578 0.900 0.600 N 1.111 11 residues pruned to eliminate duplicates Z: 9 8.005 1.885 0.902 0.382 0.750 0.375 CB 1.193 9 residues pruned to eliminate duplicates Z: 6 6.438 1.584 0.571 0.565 1.000 0.600 N 1.086 Z: 6 5.084 1.400 0.829 0.267 1.000 0.200 N 1.158 6 residues pruned to eliminate duplicates Z: 6 4.524 1.631 0.350 0.300 1.000 1.000 CB 1.148 6 residues pruned to eliminate duplicates Z: 27 10.033 1.820 0.410 0.427 0.808 0.538 CB 1.023 26 residues pruned to eliminate duplicates Z: 7 3.724 1.411 0.623 0.346 0.833 0.667 N 0.941 Z: 6 3.923 1.657 0.734 0.380 0.800 0.400 N 0.867 6 residues pruned to eliminate duplicates Z: 6 7.081 1.773 0.283 0.481 1.000 0.600 N 1.419 6 residues pruned to eliminate duplicates Z: 6 6.466 1.753 0.586 0.497 0.800 0.600 CB 1.304 6 residues pruned to eliminate duplicates Z: 14 15.501 2.082 0.845 0.378 0.923 0.615 CB 1.382 14 residues pruned to eliminate duplicates Z: 22 18.297 2.013 0.853 0.501 0.952 0.571 CB 1.123 22 residues pruned to eliminate duplicates Z: 22 17.252 2.003 0.819 0.481 0.952 0.619 CB 1.107 22 residues pruned to eliminate duplicates Z: 17 13.744 1.973 0.880 0.370 0.812 0.500 CB 1.310 17 residues pruned to eliminate duplicates Z: 19 18.584 2.085 0.890 0.518 0.944 0.778 CB 1.156 19 residues pruned to eliminate duplicates Z: 14 12.930 2.044 0.892 0.345 0.846 0.462 CB 1.297 14 residues pruned to eliminate duplicates Z: 24 17.404 1.968 0.751 0.451 0.870 0.739 CB 1.273 24 residues pruned to eliminate duplicates Z: 13 7.635 1.923 0.522 0.238 0.917 0.417 CB 1.113 13 residues pruned to eliminate duplicates Z: 23 13.562 1.955 0.768 0.447 0.773 0.591 CB 1.144 23 residues pruned to eliminate duplicates Z: 21 19.204 2.061 1.089 0.469 0.850 0.700 CB 1.210 22 residues pruned to eliminate duplicates Z: 6 5.030 1.688 0.508 0.456 1.000 0.800 CB 0.924 6 residues pruned to eliminate duplicates Z: 12 7.608 1.935 0.377 0.612 0.909 0.727 CB 0.851 12 residues pruned to eliminate duplicates Z: 21 17.944 2.015 0.699 0.508 0.950 0.750 CB 1.224 21 residues pruned to eliminate duplicates Z: 7 11.485 2.090 0.731 0.516 1.000 0.333 CB 1.276 7 residues pruned to eliminate duplicates 142 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 8 D: 17 E: 12 F: 22 G: 17 H: 24 I: 6 J: 23 CC for partial structure against native data = 21.40 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.612, Connect. = 0.654 for dens.mod. cycle 1 = 0.300, Contrast = 0.720, Connect. = 0.690 for dens.mod. cycle 2 = 0.300, Contrast = 0.817, Connect. = 0.722 for dens.mod. cycle 3 = 0.300, Contrast = 0.826, Connect. = 0.726 for dens.mod. cycle 4 = 0.300, Contrast = 0.831, Connect. = 0.728 for dens.mod. cycle 5 = 0.300, Contrast = 0.832, Connect. = 0.730 for dens.mod. cycle 6 = 0.300, Contrast = 0.832, Connect. = 0.732 for dens.mod. cycle 7 = 0.300, Contrast = 0.831, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.830, Connect. = 0.734 for dens.mod. cycle 9 = 0.300, Contrast = 0.829, Connect. = 0.735 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 938 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 207 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 9.864 2.062 0.599 0.644 0.875 0.875 CB 1.056 B: 6 4.984 2.184 -0.379 0.742 0.800 0.800 CB 1.653 C: 7 8.558 1.821 0.271 0.697 1.000 0.667 CB 1.261 D: 6 6.085 1.817 0.367 0.750 0.800 0.800 CB 1.095 E: 16 6.226 1.927 0.206 0.458 0.800 0.600 CB 0.903 F: 8 17.497 1.876 0.713 0.792 1.000 0.714 CA 1.593 6 residues pruned to eliminate duplicates G: 6 8.159 1.651 0.794 0.631 0.800 0.600 CA 1.361 4 residues pruned to eliminate duplicates H: 17 10.083 1.875 0.674 0.436 0.875 0.625 CB 0.981 10 residues pruned to eliminate duplicates I: 6 5.727 1.774 0.283 0.805 1.000 0.800 CB 0.862 J: 6 8.290 1.582 1.022 0.637 1.000 0.600 CA 1.019 K: 8 7.178 1.730 0.391 0.693 0.857 0.714 CB 1.102 L: 19 14.052 1.916 0.407 0.422 1.000 0.500 CB 1.333 M: 11 9.650 1.768 0.124 0.707 0.900 0.700 CB 1.414 N: 15 7.882 1.914 0.431 0.490 0.857 0.571 CB 0.907 16 residues pruned to eliminate duplicates O: 18 19.421 2.005 0.771 0.454 1.000 0.647 CB 1.390 19 residues pruned to eliminate duplicates P: 7 5.111 1.993 0.604 0.365 0.833 0.500 CB 0.905 Q: 9 3.785 1.512 0.331 0.293 0.875 0.250 CB 0.958 R: 10 6.053 1.707 0.376 0.452 0.778 0.556 CB 1.161 9 residues pruned to eliminate duplicates S: 9 11.397 1.787 0.467 0.684 1.000 0.875 N 1.298 10 residues pruned to eliminate duplicates T: 6 5.682 1.676 0.618 0.444 1.000 0.600 CB 0.993 U: 15 8.604 1.758 0.362 0.623 0.857 0.429 CB 0.998 V: 13 6.637 2.006 0.197 0.544 1.000 0.500 CB 0.764 13 residues pruned to eliminate duplicates W: 6 2.606 1.802 0.182 0.289 0.600 0.600 CB 1.156 X: 12 9.471 1.979 0.418 0.517 0.818 0.455 CB 1.223 12 residues pruned to eliminate duplicates Y: 9 10.965 2.039 0.495 0.593 0.875 0.750 CB 1.329 9 residues pruned to eliminate duplicates Z: 24 12.896 1.911 0.597 0.415 0.826 0.652 CB 1.166 16 residues pruned to eliminate duplicates Z: 6 2.385 1.700 0.097 0.500 0.800 0.800 CB 0.715 Z: 8 5.043 1.593 0.218 0.437 0.857 0.714 CB 1.223 Z: 14 6.026 1.690 0.466 0.222 0.769 0.462 CB 1.215 Z: 12 7.833 1.804 0.432 0.366 0.909 0.455 CB 1.162 Z: 11 11.506 1.845 0.465 0.585 0.900 0.600 N 1.378 11 residues pruned to eliminate duplicates Z: 22 7.629 1.866 0.442 0.359 0.762 0.381 CB 0.945 29 residues pruned to eliminate duplicates Z: 6 3.949 1.653 0.298 0.526 0.800 0.600 CB 1.003 Z: 6 3.746 1.709 0.245 0.344 0.800 0.600 O 1.166 6 residues pruned to eliminate duplicates Z: 13 9.861 1.845 0.294 0.601 1.000 0.583 CB 1.083 14 residues pruned to eliminate duplicates Z: 11 10.922 1.911 0.327 0.637 1.000 0.800 CB 1.198 11 residues pruned to eliminate duplicates Z: 8 4.268 1.658 0.511 0.261 0.714 0.286 CB 1.184 8 residues pruned to eliminate duplicates Z: 10 12.283 1.993 0.592 0.557 1.000 0.556 CB 1.221 13 residues pruned to eliminate duplicates Z: 13 11.689 1.749 0.429 0.652 1.000 0.667 CB 1.172 13 residues pruned to eliminate duplicates Z: 9 9.616 1.700 0.454 0.668 0.875 0.625 CB 1.346 Z: 8 10.564 1.914 0.372 0.783 1.000 0.714 N 1.185 8 residues pruned to eliminate duplicates Z: 18 15.198 1.950 0.747 0.453 0.941 0.588 CB 1.205 18 residues pruned to eliminate duplicates Z: 7 2.532 1.654 0.223 0.353 0.833 0.500 CB 0.719 7 residues pruned to eliminate duplicates Z: 10 10.688 1.697 0.482 0.748 1.000 0.778 CB 1.135 8 residues pruned to eliminate duplicates Z: 6 5.195 1.686 0.419 0.487 0.800 0.600 CA 1.230 6 residues pruned to eliminate duplicates Z: 13 11.016 1.791 0.647 0.587 0.917 0.750 CB 1.082 Z: 12 5.943 1.849 0.338 0.386 0.909 0.455 CB 0.899 14 residues pruned to eliminate duplicates Z: 24 15.453 1.872 0.560 0.518 0.957 0.565 CB 1.133 18 residues pruned to eliminate duplicates Z: 17 10.387 1.976 0.262 0.535 0.875 0.500 CB 1.151 22 residues pruned to eliminate duplicates Z: 7 3.006 1.794 -0.164 0.166 0.833 0.333 CB 1.474 Z: 12 9.900 1.906 0.205 0.679 1.000 0.727 CB 1.102 12 residues pruned to eliminate duplicates Z: 18 13.478 1.976 0.560 0.410 0.941 0.529 CB 1.239 18 residues pruned to eliminate duplicates Z: 7 3.737 1.684 -0.071 0.619 1.000 0.667 CB 0.871 7 residues pruned to eliminate duplicates Z: 9 6.362 1.869 0.339 0.544 0.875 0.500 CB 0.984 Z: 13 10.616 1.845 0.337 0.650 1.000 0.750 CB 1.080 13 residues pruned to eliminate duplicates Z: 13 7.328 1.794 0.227 0.374 0.917 0.667 CB 1.201 6 residues pruned to eliminate duplicates Z: 16 15.196 2.082 0.673 0.496 0.933 0.800 CB 1.212 17 residues pruned to eliminate duplicates Z: 6 5.108 2.215 -0.149 0.554 1.000 0.600 CB 1.150 6 residues pruned to eliminate duplicates 6 1.976 1.396 0.630 0.298 0.800 0.400 CB 0.608 ? Z: 10 3.174 1.689 0.267 0.248 0.667 0.333 CB 0.991 Z: 9 8.240 2.090 0.538 0.478 0.750 0.375 CB 1.236 9 residues pruned to eliminate duplicates Z: 9 3.719 1.367 0.946 0.346 0.875 0.500 CB 0.668 Z: 7 2.284 1.696 0.443 0.515 0.667 0.667 CB 0.563 5 residues pruned to eliminate duplicates Z: 6 4.344 1.348 0.837 0.430 0.800 0.400 CA 1.055 4 residues pruned to eliminate duplicates Z: 14 5.125 1.673 0.294 0.432 0.923 0.615 CB 0.763 14 residues pruned to eliminate duplicates Z: 8 5.966 1.446 1.224 0.405 0.714 0.571 N 1.084 Z: 6 2.058 1.446 0.440 0.298 1.000 0.600 CB 0.554 Z: 8 7.074 1.962 0.319 0.471 0.714 0.286 N 1.490 8 residues pruned to eliminate duplicates Z: 7 8.015 1.573 0.528 0.790 1.000 1.000 CB 1.055 4 residues pruned to eliminate duplicates Z: 8 3.260 1.474 0.127 0.218 0.857 0.286 CB 1.205 Z: 8 6.552 1.921 0.427 0.528 0.857 0.571 CB 1.025 7 residues pruned to eliminate duplicates Z: 10 6.557 1.827 0.309 0.417 0.778 0.556 CB 1.281 11 residues pruned to eliminate duplicates Z: 8 6.193 1.515 0.196 0.818 1.000 0.714 CB 0.980 8 residues pruned to eliminate duplicates Z: 6 5.338 1.508 0.743 0.626 0.800 0.800 CB 1.008 Z: 18 12.278 1.879 0.718 0.454 0.882 0.588 CB 1.096 18 residues pruned to eliminate duplicates Z: 6 3.592 1.656 0.125 0.525 0.800 0.800 CB 1.051 Z: 9 3.395 1.522 0.799 0.351 0.750 0.625 CB 0.686 9 residues pruned to eliminate duplicates Z: 8 5.229 1.511 0.238 0.494 1.000 0.571 CB 1.064 Z: 10 3.655 1.276 0.484 0.367 0.778 0.222 CB 0.954 Z: 10 8.261 1.929 0.282 0.538 1.000 0.667 CB 1.073 10 residues pruned to eliminate duplicates Z: 7 7.008 1.628 0.422 0.485 0.833 0.667 N 1.506 7 residues pruned to eliminate duplicates Z: 10 5.982 1.700 0.123 0.467 0.889 0.556 CB 1.214 9 residues pruned to eliminate duplicates Z: 9 7.993 1.650 0.233 0.886 1.000 1.000 CB 1.002 17 residues pruned to eliminate duplicates Z: 9 6.411 1.776 0.353 0.577 0.875 0.750 CA 1.002 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.133 1.572 0.472 0.484 0.833 0.500 CA 0.889 8 residues pruned to eliminate duplicates 6 1.766 1.276 0.582 0.158 0.800 0.200 N 0.744 ? Z: 6 5.630 1.865 -0.057 0.451 1.000 0.800 CA 1.506 6 residues pruned to eliminate duplicates Z: 14 7.797 2.012 0.358 0.482 0.692 0.462 CB 1.164 16 residues pruned to eliminate duplicates 6 1.983 1.280 1.125 0.290 0.800 0.600 N 0.516 ? Z: 6 6.716 1.623 0.413 0.538 1.000 0.800 N 1.262 6 residues pruned to eliminate duplicates Z: 11 8.470 1.823 0.450 0.508 0.800 0.700 N 1.257 11 residues pruned to eliminate duplicates Z: 12 10.971 1.807 0.619 0.488 0.818 0.818 N 1.399 12 residues pruned to eliminate duplicates Z: 7 4.652 1.518 0.761 0.397 0.833 0.667 N 0.951 7 residues pruned to eliminate duplicates Z: 12 9.534 1.781 0.454 0.556 0.818 0.545 N 1.285 10 residues pruned to eliminate duplicates Z: 7 7.904 1.832 0.880 0.643 0.667 0.333 N 1.229 7 residues pruned to eliminate duplicates Z: 11 5.649 1.511 0.671 0.614 0.700 0.700 CB 0.907 9 residues pruned to eliminate duplicates Z: 9 9.757 1.703 0.361 0.780 0.875 0.625 N 1.329 9 residues pruned to eliminate duplicates Z: 10 7.444 1.639 0.675 0.695 0.778 0.667 N 0.973 10 residues pruned to eliminate duplicates Z: 29 7.808 1.649 0.371 0.374 0.750 0.643 CB 0.996 31 residues pruned to eliminate duplicates Z: 8 5.406 1.544 0.064 0.731 0.857 0.714 N 1.179 8 residues pruned to eliminate duplicates Z: 25 10.283 1.751 0.270 0.515 0.875 0.500 CB 1.064 23 residues pruned to eliminate duplicates Z: 7 6.658 1.550 0.442 0.556 1.000 1.000 N 1.151 6 residues pruned to eliminate duplicates Z: 6 5.293 1.561 0.427 0.433 1.000 0.600 O 1.140 6 residues pruned to eliminate duplicates Z: 6 3.434 1.532 0.334 0.486 0.600 0.400 CA 1.270 6 residues pruned to eliminate duplicates Z: 11 10.916 1.948 0.313 0.605 1.000 0.700 CB 1.222 11 residues pruned to eliminate duplicates Z: 18 14.325 1.998 0.710 0.406 0.882 0.412 CB 1.272 18 residues pruned to eliminate duplicates Z: 8 6.309 1.744 0.280 0.366 0.857 0.429 N 1.440 8 residues pruned to eliminate duplicates Z: 8 7.128 2.051 0.023 0.495 0.857 0.143 CB 1.506 8 residues pruned to eliminate duplicates Z: 18 10.590 1.938 0.336 0.383 0.882 0.412 CB 1.273 18 residues pruned to eliminate duplicates Z: 17 12.951 2.043 0.408 0.376 0.875 0.312 CB 1.468 17 residues pruned to eliminate duplicates Z: 18 18.793 1.963 0.746 0.498 0.941 0.588 CB 1.416 22 residues pruned to eliminate duplicates Z: 6 3.927 1.904 0.200 0.486 0.800 0.600 CA 0.975 6 residues pruned to eliminate duplicates Z: 17 17.961 2.086 0.588 0.483 1.000 0.562 CB 1.380 17 residues pruned to eliminate duplicates Z: 18 11.777 1.994 0.424 0.373 0.941 0.471 CB 1.224 18 residues pruned to eliminate duplicates Z: 18 15.532 2.023 0.704 0.500 0.882 0.588 CB 1.239 18 residues pruned to eliminate duplicates Z: 18 9.476 1.965 0.363 0.363 0.882 0.471 CB 1.126 18 residues pruned to eliminate duplicates Z: 19 14.230 1.961 0.522 0.463 1.000 0.444 CB 1.166 19 residues pruned to eliminate duplicates Z: 17 13.668 2.066 0.521 0.458 0.875 0.625 CB 1.297 17 residues pruned to eliminate duplicates Z: 8 13.233 2.150 0.457 0.649 0.857 0.571 CB 1.622 8 residues pruned to eliminate duplicates Z: 19 10.817 1.988 0.355 0.536 0.889 0.722 CB 1.028 19 residues pruned to eliminate duplicates Z: 10 10.240 2.013 0.527 0.385 0.778 0.333 CB 1.614 10 residues pruned to eliminate duplicates Z: 19 11.344 2.020 0.219 0.526 0.889 0.667 CB 1.190 19 residues pruned to eliminate duplicates Z: 21 9.008 1.873 0.320 0.449 0.900 0.500 CB 0.954 21 residues pruned to eliminate duplicates Z: 11 8.451 1.981 0.365 0.411 0.800 0.500 CB 1.357 11 residues pruned to eliminate duplicates Z: 9 13.193 2.163 0.476 0.521 1.000 0.250 CB 1.431 9 residues pruned to eliminate duplicates Z: 17 9.211 2.047 0.160 0.550 0.938 0.438 CB 0.985 17 residues pruned to eliminate duplicates Z: 20 13.470 1.931 0.391 0.514 1.000 0.579 CB 1.135 25 residues pruned to eliminate duplicates Z: 9 6.389 1.573 0.772 0.455 0.750 0.500 CB 1.132 9 residues pruned to eliminate duplicates Z: 17 6.197 1.739 0.262 0.352 0.812 0.562 CB 1.020 10 residues pruned to eliminate duplicates Z: 7 2.929 1.291 0.596 0.495 0.667 0.500 CB 0.875 7 residues pruned to eliminate duplicates Z: 21 6.591 1.768 0.341 0.341 0.850 0.450 CB 0.870 22 residues pruned to eliminate duplicates Z: 7 4.511 1.579 0.293 0.382 0.833 0.667 CB 1.227 Z: 6 3.288 1.335 0.451 0.428 1.000 0.400 N 0.818 6 residues pruned to eliminate duplicates Z: 6 3.071 1.340 0.750 0.393 0.800 0.600 N 0.820 6 residues pruned to eliminate duplicates Z: 22 14.521 2.017 0.608 0.454 0.810 0.667 CB 1.266 21 residues pruned to eliminate duplicates Z: 6 4.855 1.321 0.709 0.447 1.000 0.600 N 1.015 6 residues pruned to eliminate duplicates Z: 21 17.665 2.076 0.805 0.493 0.850 0.700 CB 1.249 21 residues pruned to eliminate duplicates Z: 6 5.657 1.636 0.653 0.364 1.000 0.800 CB 1.083 6 residues pruned to eliminate duplicates Z: 21 9.182 1.881 0.522 0.388 0.800 0.350 CB 1.010 21 residues pruned to eliminate duplicates Z: 9 9.258 2.112 0.424 0.442 0.875 0.375 CB 1.321 9 residues pruned to eliminate duplicates 142 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 6 E: 10 F: 13 G: 26 H: 25 I: 22 J: 21 CC for partial structure against native data = 23.05 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.624, Connect. = 0.648 for dens.mod. cycle 1 = 0.300, Contrast = 0.729, Connect. = 0.688 for dens.mod. cycle 2 = 0.300, Contrast = 0.826, Connect. = 0.721 for dens.mod. cycle 3 = 0.300, Contrast = 0.832, Connect. = 0.724 for dens.mod. cycle 4 = 0.300, Contrast = 0.835, Connect. = 0.728 for dens.mod. cycle 5 = 0.300, Contrast = 0.832, Connect. = 0.730 for dens.mod. cycle 6 = 0.300, Contrast = 0.832, Connect. = 0.732 for dens.mod. cycle 7 = 0.300, Contrast = 0.830, Connect. = 0.735 for dens.mod. cycle 8 = 0.300, Contrast = 0.829, Connect. = 0.735 for dens.mod. cycle 9 = 0.300, Contrast = 0.827, Connect. = 0.736 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 936 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 211 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.576 1.827 0.649 0.229 0.600 0.400 N 1.214 B: 13 11.222 2.181 0.331 0.462 0.833 0.417 CB 1.391 C: 22 12.482 1.849 0.481 0.421 1.000 0.524 CB 1.080 D: 19 13.279 2.030 0.430 0.491 0.944 0.667 CB 1.153 E: 10 10.435 1.824 0.550 0.651 0.889 0.778 CB 1.203 F: 8 7.340 1.843 0.676 0.348 0.857 0.571 CB 1.236 G: 12 10.126 2.157 0.279 0.505 1.000 0.545 CB 1.101 13 residues pruned to eliminate duplicates H: 7 5.924 1.676 0.422 0.475 0.833 0.667 CA 1.249 I: 9 4.920 1.817 0.392 0.448 0.750 0.625 CB 0.966 9 residues pruned to eliminate duplicates J: 7 6.096 1.555 0.738 0.409 0.833 0.500 CB 1.216 K: 17 19.156 2.139 0.632 0.480 0.938 0.562 CB 1.493 L: 14 7.863 1.927 0.315 0.522 0.846 0.692 CB 0.995 14 residues pruned to eliminate duplicates M: 10 8.083 1.962 0.355 0.370 0.889 0.556 CB 1.310 10 residues pruned to eliminate duplicates N: 24 13.141 1.869 0.579 0.367 0.913 0.478 CB 1.172 18 residues pruned to eliminate duplicates O: 7 4.077 1.763 0.014 0.548 0.833 0.667 CB 1.067 7 residues pruned to eliminate duplicates P: 11 3.508 1.669 0.286 0.307 0.700 0.400 N 0.915 11 residues pruned to eliminate duplicates Q: 16 7.630 1.803 0.147 0.467 0.867 0.400 CB 1.136 16 residues pruned to eliminate duplicates R: 7 10.449 1.787 0.419 0.840 0.833 0.833 CB 1.508 S: 7 15.356 1.783 0.784 0.797 1.000 0.667 N 1.520 7 residues pruned to eliminate duplicates T: 10 7.317 1.994 0.491 0.394 0.778 0.556 CB 1.180 U: 12 8.442 1.858 0.282 0.534 0.909 0.455 CB 1.137 V: 6 2.869 1.838 0.030 0.556 0.800 0.600 N 0.802 W: 12 11.484 1.824 0.701 0.541 0.909 0.636 CB 1.179 6 residues pruned to eliminate duplicates X: 13 11.638 1.906 0.768 0.381 0.833 0.583 CB 1.358 17 residues pruned to eliminate duplicates Y: 7 7.640 1.629 0.427 0.687 1.000 0.500 CB 1.131 Z: 7 5.452 1.937 0.510 0.420 0.833 0.333 CB 0.993 7 residues pruned to eliminate duplicates Z: 24 16.159 1.974 0.673 0.492 0.957 0.565 CB 1.076 23 residues pruned to eliminate duplicates Z: 9 3.855 1.734 0.161 0.383 0.625 0.500 CB 1.227 16 residues pruned to eliminate duplicates Z: 14 12.867 1.816 0.346 0.675 0.923 0.769 N 1.346 12 residues pruned to eliminate duplicates Z: 6 4.465 1.494 0.860 0.574 0.800 0.600 N 0.837 Z: 7 6.304 1.701 0.597 0.581 0.833 0.667 N 1.052 Z: 7 6.665 1.515 0.252 0.860 0.833 0.833 O 1.265 Z: 14 12.059 1.907 0.474 0.357 0.923 0.385 CB 1.504 14 residues pruned to eliminate duplicates Z: 12 9.154 1.956 -0.007 0.478 0.909 0.545 CB 1.598 Z: 9 8.490 1.783 0.514 0.637 1.000 0.750 CB 0.978 21 residues pruned to eliminate duplicates Z: 10 11.541 1.764 0.634 0.535 0.889 0.444 N 1.451 12 residues pruned to eliminate duplicates Z: 13 10.565 2.012 0.502 0.475 0.917 0.667 CB 1.129 12 residues pruned to eliminate duplicates Z: 12 10.019 1.803 0.276 0.474 0.909 0.545 CA 1.483 11 residues pruned to eliminate duplicates Z: 6 5.710 1.792 0.292 0.484 1.000 0.600 CB 1.121 6 residues pruned to eliminate duplicates Z: 14 8.757 1.731 0.228 0.544 0.846 0.615 CB 1.292 14 residues pruned to eliminate duplicates Z: 6 6.083 1.655 0.520 0.595 0.800 0.600 CA 1.235 6 residues pruned to eliminate duplicates Z: 13 12.551 1.900 0.426 0.521 0.917 0.333 CB 1.429 13 residues pruned to eliminate duplicates Z: 12 7.754 1.985 0.368 0.410 0.818 0.545 CB 1.157 12 residues pruned to eliminate duplicates Z: 17 12.000 2.025 0.496 0.425 0.938 0.500 CB 1.142 17 residues pruned to eliminate duplicates Z: 6 5.624 1.868 0.309 0.322 0.800 0.600 CB 1.564 6 residues pruned to eliminate duplicates Z: 6 5.113 1.638 0.926 0.499 1.000 0.800 CB 0.725 Z: 8 7.207 1.685 0.644 0.604 0.857 0.857 CB 1.039 Z: 7 5.410 1.583 0.405 0.566 0.833 0.667 O 1.117 Z: 16 13.822 2.032 0.728 0.425 0.933 0.600 CB 1.177 16 residues pruned to eliminate duplicates Z: 7 2.009 1.643 0.598 0.177 0.667 0.500 CB 0.692 Z: 13 10.041 1.929 0.299 0.533 0.917 0.583 CB 1.221 13 residues pruned to eliminate duplicates Z: 12 8.345 1.673 0.478 0.526 0.818 0.545 CB 1.212 7 residues pruned to eliminate duplicates Z: 9 3.252 1.579 0.424 0.431 0.625 0.625 CB 0.880 Z: 6 8.698 1.796 0.482 0.668 1.000 0.800 CA 1.251 7 residues pruned to eliminate duplicates Z: 16 13.276 2.010 0.618 0.308 0.933 0.533 CB 1.397 16 residues pruned to eliminate duplicates Z: 7 14.236 1.943 0.580 0.747 1.000 0.667 CA 1.518 7 residues pruned to eliminate duplicates Z: 11 8.658 1.987 0.695 0.344 0.700 0.500 CB 1.376 11 residues pruned to eliminate duplicates Z: 10 4.935 1.908 -0.012 0.429 0.889 0.667 CB 1.057 10 residues pruned to eliminate duplicates Z: 14 9.600 1.648 0.411 0.500 1.000 0.692 CB 1.145 Z: 6 9.529 1.726 0.496 0.782 1.000 0.800 CB 1.287 Z: 21 13.593 1.881 0.375 0.567 0.900 0.650 CB 1.223 21 residues pruned to eliminate duplicates Z: 9 4.712 1.567 0.391 0.585 0.875 0.625 CB 0.806 Z: 8 11.288 1.917 0.605 0.702 0.857 0.429 N 1.347 8 residues pruned to eliminate duplicates Z: 10 6.957 1.841 0.460 0.442 0.889 0.556 CB 1.031 10 residues pruned to eliminate duplicates Z: 6 2.005 1.475 0.202 0.294 0.600 0.400 O 1.061 Z: 11 15.592 1.971 0.422 0.627 1.000 0.900 CB 1.560 14 residues pruned to eliminate duplicates Z: 16 12.773 1.808 0.753 0.398 0.867 0.533 CB 1.337 15 residues pruned to eliminate duplicates Z: 18 13.550 1.873 0.472 0.614 1.000 0.824 CB 1.070 18 residues pruned to eliminate duplicates Z: 14 10.185 1.815 0.297 0.542 0.846 0.615 CB 1.361 14 residues pruned to eliminate duplicates Z: 11 16.685 2.044 0.730 0.583 1.000 0.500 CB 1.378 13 residues pruned to eliminate duplicates Z: 7 6.667 1.731 0.212 0.747 1.000 0.667 CB 1.040 Z: 11 3.793 1.473 0.218 0.459 0.800 0.400 CB 0.871 Z: 10 8.237 1.904 0.573 0.400 0.889 0.667 CB 1.146 9 residues pruned to eliminate duplicates Z: 20 15.285 2.021 0.771 0.471 0.842 0.684 CB 1.198 19 residues pruned to eliminate duplicates Z: 6 5.271 1.908 0.323 0.645 0.800 0.800 CB 1.020 Z: 7 8.849 1.672 0.510 0.690 1.000 0.833 N 1.202 6 residues pruned to eliminate duplicates 9 1.775 1.442 0.475 0.303 0.875 0.500 CB 0.420 ? Z: 14 13.097 1.877 0.391 0.666 0.923 0.692 CB 1.292 13 residues pruned to eliminate duplicates Z: 9 6.398 1.589 0.501 0.416 0.875 0.625 CB 1.183 Z: 10 9.558 1.896 0.311 0.508 0.889 0.444 CB 1.431 8 residues pruned to eliminate duplicates Z: 7 4.261 1.619 0.794 0.323 0.667 0.500 N 1.091 Z: 14 10.051 1.930 0.525 0.420 0.923 0.538 CB 1.115 14 residues pruned to eliminate duplicates Z: 8 5.770 2.022 0.524 0.440 0.857 0.714 CB 0.878 8 residues pruned to eliminate duplicates Z: 11 5.260 1.694 0.452 0.364 0.800 0.600 CB 0.978 8 residues pruned to eliminate duplicates Z: 20 10.188 1.784 0.327 0.485 0.895 0.579 CB 1.120 20 residues pruned to eliminate duplicates Z: 6 4.948 1.774 0.211 0.390 1.000 0.800 N 1.157 6 residues pruned to eliminate duplicates Z: 11 10.905 1.826 0.487 0.677 0.900 0.600 CB 1.199 10 residues pruned to eliminate duplicates Z: 8 6.647 1.982 0.511 0.426 0.857 0.714 CB 1.057 8 residues pruned to eliminate duplicates Z: 9 3.696 1.491 0.356 0.349 0.625 0.250 CB 1.218 8 residues pruned to eliminate duplicates Z: 8 8.803 1.835 0.193 0.548 1.000 0.571 CB 1.449 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.919 1.419 0.889 0.298 0.800 0.800 CA 1.024 6 residues pruned to eliminate duplicates Z: 6 7.268 1.726 0.649 0.599 0.800 0.600 CA 1.299 6 residues pruned to eliminate duplicates Z: 6 8.011 1.743 0.717 0.548 1.000 0.800 CA 1.142 7 residues pruned to eliminate duplicates 6 1.285 1.401 0.565 0.367 0.800 0.600 CB 0.378 ? Z: 7 4.442 1.453 0.399 0.366 1.000 0.333 CB 1.030 7 residues pruned to eliminate duplicates Z: 13 12.034 2.114 0.324 0.446 0.917 0.500 CB 1.431 13 residues pruned to eliminate duplicates Z: 13 11.118 2.111 0.620 0.449 0.750 0.417 CB 1.319 12 residues pruned to eliminate duplicates Z: 6 5.807 1.833 0.232 0.281 1.000 0.600 N 1.473 6 residues pruned to eliminate duplicates Z: 12 9.555 2.113 0.461 0.431 1.000 0.545 CB 1.003 12 residues pruned to eliminate duplicates Z: 14 10.294 1.800 0.492 0.448 0.769 0.615 CA 1.459 14 residues pruned to eliminate duplicates Z: 14 12.882 1.836 0.607 0.494 0.846 0.692 N 1.440 15 residues pruned to eliminate duplicates Z: 7 3.358 1.654 0.357 0.241 0.667 0.500 CA 1.236 7 residues pruned to eliminate duplicates Z: 12 10.909 1.807 0.494 0.552 0.818 0.545 CB 1.415 12 residues pruned to eliminate duplicates Z: 11 15.150 1.903 0.457 0.666 1.000 0.800 CA 1.483 11 residues pruned to eliminate duplicates Z: 14 9.393 1.699 0.285 0.500 0.923 0.385 CB 1.293 14 residues pruned to eliminate duplicates Z: 11 11.792 1.838 0.473 0.566 0.900 0.700 CB 1.436 11 residues pruned to eliminate duplicates Z: 14 9.640 1.721 0.432 0.507 0.846 0.385 CB 1.273 14 residues pruned to eliminate duplicates Z: 6 4.832 1.631 0.329 0.457 0.800 0.400 CB 1.301 6 residues pruned to eliminate duplicates Z: 7 5.988 1.609 0.694 0.471 0.833 0.333 N 1.109 7 residues pruned to eliminate duplicates Z: 9 3.932 1.547 0.225 0.356 0.750 0.500 CB 1.142 8 residues pruned to eliminate duplicates Z: 7 3.294 1.687 0.113 0.489 1.000 0.500 CB 0.724 7 residues pruned to eliminate duplicates Z: 6 5.153 1.860 0.030 0.555 1.000 0.600 CB 1.141 6 residues pruned to eliminate duplicates Z: 6 3.392 1.794 -0.005 0.542 1.000 0.800 CB 0.816 6 residues pruned to eliminate duplicates Z: 6 4.260 1.651 0.218 0.446 0.800 0.400 N 1.252 7 residues pruned to eliminate duplicates Z: 6 5.151 1.911 0.470 0.354 0.800 0.400 CB 1.200 6 residues pruned to eliminate duplicates Z: 14 9.404 1.873 0.340 0.580 0.769 0.462 CB 1.251 15 residues pruned to eliminate duplicates Z: 6 8.780 1.774 0.393 0.659 1.000 0.800 N 1.371 6 residues pruned to eliminate duplicates Z: 6 7.045 1.630 0.538 0.400 1.000 0.800 CA 1.396 6 residues pruned to eliminate duplicates Z: 14 13.248 1.902 0.294 0.542 1.000 0.692 CB 1.432 14 residues pruned to eliminate duplicates Z: 6 3.491 1.351 0.690 0.314 1.000 0.400 N 0.840 6 residues pruned to eliminate duplicates Z: 14 19.113 2.130 0.771 0.387 1.000 0.385 CB 1.584 14 residues pruned to eliminate duplicates Z: 7 6.769 1.789 0.444 0.555 0.833 0.667 CA 1.217 7 residues pruned to eliminate duplicates Z: 15 17.961 2.177 0.722 0.434 0.929 0.643 CB 1.477 15 residues pruned to eliminate duplicates Z: 15 17.509 2.065 0.848 0.437 1.000 0.643 CB 1.308 16 residues pruned to eliminate duplicates Z: 7 7.591 1.844 0.465 0.439 1.000 0.500 CA 1.222 7 residues pruned to eliminate duplicates Z: 22 15.774 1.984 0.623 0.415 0.857 0.571 CB 1.364 22 residues pruned to eliminate duplicates Z: 17 14.551 2.121 0.518 0.411 0.875 0.500 CB 1.418 17 residues pruned to eliminate duplicates Z: 26 15.899 1.910 0.587 0.421 0.960 0.520 CB 1.186 27 residues pruned to eliminate duplicates Z: 8 15.154 1.803 1.181 0.821 0.857 0.571 N 1.286 8 residues pruned to eliminate duplicates Z: 8 19.442 1.841 0.985 0.878 1.000 1.000 N 1.459 8 residues pruned to eliminate duplicates Z: 11 7.096 1.842 0.312 0.403 0.700 0.500 CB 1.470 11 residues pruned to eliminate duplicates Z: 25 10.990 1.862 0.343 0.415 0.875 0.458 CB 1.121 22 residues pruned to eliminate duplicates Z: 9 8.795 2.110 0.132 0.526 0.750 0.375 CB 1.691 9 residues pruned to eliminate duplicates Z: 12 9.134 2.085 0.134 0.569 0.818 0.545 CB 1.332 12 residues pruned to eliminate duplicates Z: 19 12.149 1.909 0.265 0.475 0.944 0.444 CB 1.288 19 residues pruned to eliminate duplicates Z: 21 10.074 1.908 0.223 0.458 0.900 0.500 CB 1.119 21 residues pruned to eliminate duplicates Z: 20 13.456 1.940 0.299 0.511 1.000 0.474 CB 1.212 20 residues pruned to eliminate duplicates Z: 22 12.975 1.902 0.205 0.505 0.952 0.524 CB 1.290 22 residues pruned to eliminate duplicates Z: 31 13.032 1.863 0.190 0.454 0.933 0.400 CB 1.205 46 residues pruned to eliminate duplicates Z: 6 3.451 1.373 1.261 0.468 1.000 0.200 N 0.514 6 residues pruned to eliminate duplicates Z: 12 6.919 1.682 0.572 0.509 0.818 0.545 CB 0.956 12 residues pruned to eliminate duplicates Z: 22 10.923 1.895 0.297 0.442 0.905 0.524 CB 1.138 22 residues pruned to eliminate duplicates Z: 21 10.635 1.901 0.206 0.505 0.850 0.400 CB 1.214 21 residues pruned to eliminate duplicates Z: 12 13.879 2.012 1.067 0.352 0.909 0.545 CB 1.299 Z: 6 4.634 1.815 0.247 0.376 0.800 0.600 CA 1.306 Z: 7 11.374 1.755 0.853 0.522 1.000 0.500 N 1.398 6 residues pruned to eliminate duplicates 146 residues left after pruning, divided into chains as follows: A: 9 B: 9 C: 6 D: 6 E: 11 F: 11 G: 14 H: 23 I: 32 J: 11 K: 14 CC for partial structure against native data = 23.03 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.615, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.717, Connect. = 0.689 for dens.mod. cycle 2 = 0.300, Contrast = 0.812, Connect. = 0.721 for dens.mod. cycle 3 = 0.300, Contrast = 0.816, Connect. = 0.724 for dens.mod. cycle 4 = 0.300, Contrast = 0.818, Connect. = 0.727 for dens.mod. cycle 5 = 0.300, Contrast = 0.814, Connect. = 0.728 for dens.mod. cycle 6 = 0.300, Contrast = 0.813, Connect. = 0.729 for dens.mod. cycle 7 = 0.300, Contrast = 0.810, Connect. = 0.730 for dens.mod. cycle 8 = 0.300, Contrast = 0.809, Connect. = 0.732 for dens.mod. cycle 9 = 0.300, Contrast = 0.806, Connect. = 0.733 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 914 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 211 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.331 1.906 0.355 0.670 0.857 0.714 CA 1.507 B: 7 6.150 1.926 0.234 0.436 0.833 0.333 O 1.355 C: 8 6.594 1.959 0.523 0.347 0.857 0.429 CB 1.151 D: 15 9.294 1.886 0.426 0.287 0.786 0.357 CB 1.494 E: 20 15.248 1.773 0.666 0.526 0.895 0.421 CB 1.291 8 residues pruned to eliminate duplicates F: 6 3.769 1.758 0.805 0.431 0.600 0.400 N 0.951 G: 20 15.318 2.019 0.874 0.522 0.737 0.526 CB 1.233 8 residues pruned to eliminate duplicates H: 7 4.661 1.740 0.429 0.558 0.833 0.667 CB 0.868 I: 20 17.016 2.000 0.778 0.526 0.895 0.526 CB 1.196 20 residues pruned to eliminate duplicates J: 22 17.962 2.132 0.690 0.488 0.905 0.571 CB 1.217 K: 20 7.099 1.653 0.125 0.406 0.842 0.474 CB 1.147 20 residues pruned to eliminate duplicates L: 13 7.711 1.932 0.248 0.469 0.750 0.417 CB 1.271 12 residues pruned to eliminate duplicates M: 11 6.996 1.684 0.411 0.579 0.900 0.800 CB 0.959 N: 9 8.716 2.056 0.565 0.503 0.750 0.625 CB 1.274 O: 6 3.128 1.377 0.617 0.458 0.800 0.800 CB 0.820 P: 25 11.727 1.869 0.576 0.345 0.833 0.333 CB 1.155 25 residues pruned to eliminate duplicates Q: 14 5.984 1.708 0.369 0.453 0.692 0.462 CB 1.076 R: 12 7.558 1.865 0.648 0.350 0.818 0.545 CB 1.066 11 residues pruned to eliminate duplicates S: 12 8.790 1.853 0.270 0.407 0.818 0.364 CB 1.517 14 residues pruned to eliminate duplicates T: 12 7.775 1.795 0.862 0.373 0.818 0.455 CB 0.982 U: 14 7.743 1.683 0.274 0.486 0.846 0.538 CB 1.201 14 residues pruned to eliminate duplicates V: 19 9.579 1.966 0.293 0.492 0.833 0.667 CB 1.074 19 residues pruned to eliminate duplicates W: 8 5.266 1.697 0.256 0.397 0.857 0.571 CB 1.215 X: 11 3.129 1.817 0.239 0.190 0.600 0.400 CB 1.061 Y: 14 6.631 1.515 0.930 0.313 0.769 0.385 N 1.006 Z: 10 4.588 1.620 0.290 0.412 0.667 0.556 CB 1.203 Z: 7 9.842 1.797 1.050 0.575 0.833 0.667 CA 1.217 6 residues pruned to eliminate duplicates Z: 10 8.188 1.808 0.355 0.344 0.889 0.111 N 1.485 10 residues pruned to eliminate duplicates Z: 10 5.817 1.658 0.243 0.510 0.889 0.222 CB 1.048 8 residues pruned to eliminate duplicates Z: 8 13.831 1.760 0.546 0.881 1.000 1.000 N 1.391 8 residues pruned to eliminate duplicates Z: 13 12.487 1.992 0.734 0.476 0.750 0.417 N 1.426 26 residues pruned to eliminate duplicates Z: 20 10.219 1.851 0.371 0.502 0.842 0.474 CB 1.095 20 residues pruned to eliminate duplicates Z: 6 3.871 1.697 0.488 0.298 1.000 0.800 CB 0.859 Z: 21 10.084 1.797 0.383 0.346 0.900 0.550 CB 1.192 21 residues pruned to eliminate duplicates Z: 10 10.330 1.899 0.267 0.551 1.000 0.556 CB 1.361 10 residues pruned to eliminate duplicates Z: 6 6.277 1.518 0.470 0.844 1.000 0.800 CB 0.936 Z: 13 3.041 1.596 0.236 0.401 0.917 0.417 CB 0.539 8 residues pruned to eliminate duplicates Z: 21 8.781 1.630 0.401 0.453 0.850 0.550 CB 1.061 10 residues pruned to eliminate duplicates Z: 10 5.603 1.747 0.298 0.524 0.889 0.667 CB 0.904 Z: 11 13.920 1.937 0.414 0.643 0.900 0.700 CB 1.562 11 residues pruned to eliminate duplicates Z: 19 15.088 2.014 0.637 0.546 0.889 0.611 CB 1.160 19 residues pruned to eliminate duplicates Z: 13 5.026 1.686 0.240 0.325 0.833 0.583 CB 1.010 Z: 17 8.694 1.938 0.159 0.372 0.875 0.312 CB 1.268 15 residues pruned to eliminate duplicates Z: 17 13.863 1.943 0.338 0.639 1.000 0.625 CB 1.171 17 residues pruned to eliminate duplicates Z: 24 18.314 2.002 0.591 0.529 0.913 0.609 CB 1.275 23 residues pruned to eliminate duplicates Z: 9 21.679 2.131 0.705 0.745 1.000 0.750 CA 1.695 9 residues pruned to eliminate duplicates Z: 8 3.131 1.693 -0.045 0.541 0.714 0.286 CB 0.985 Z: 11 10.400 1.822 0.478 0.629 0.900 0.700 CB 1.201 13 residues pruned to eliminate duplicates Z: 6 4.195 1.476 0.566 0.330 1.000 0.400 N 0.978 Z: 12 11.298 1.742 0.445 0.615 1.000 0.636 CB 1.213 7 1.704 1.421 0.095 0.249 0.667 0.500 O 0.895 ? Z: 9 2.412 1.403 0.562 0.298 0.625 0.250 CB 0.780 Z: 10 7.013 1.948 0.011 0.523 0.889 0.667 CB 1.305 10 residues pruned to eliminate duplicates Z: 11 5.993 1.710 0.454 0.454 0.800 0.500 CB 0.998 Z: 6 7.134 1.846 0.139 0.579 1.000 0.800 CB 1.407 6 residues pruned to eliminate duplicates Z: 21 14.548 2.016 0.493 0.363 0.900 0.550 CB 1.392 21 residues pruned to eliminate duplicates Z: 6 3.446 1.590 0.040 0.431 0.800 0.600 CB 1.251 Z: 8 8.463 1.870 0.395 0.553 0.857 0.429 CB 1.358 7 residues pruned to eliminate duplicates Z: 15 7.342 1.711 0.558 0.393 0.786 0.429 CB 1.049 Z: 6 11.219 1.993 0.581 0.715 1.000 0.400 CB 1.310 7 residues pruned to eliminate duplicates Z: 7 7.195 1.779 0.202 0.566 1.000 0.667 CB 1.289 6 residues pruned to eliminate duplicates Z: 16 10.267 1.667 0.373 0.550 0.867 0.667 CB 1.273 16 residues pruned to eliminate duplicates Z: 15 6.611 1.675 0.484 0.341 0.714 0.571 CB 1.183 Z: 6 6.893 1.797 0.339 0.756 1.000 1.000 CB 1.020 Z: 10 7.266 1.785 0.415 0.414 0.889 0.556 CB 1.181 10 residues pruned to eliminate duplicates Z: 7 2.288 1.297 1.085 0.352 0.833 0.500 N 0.486 Z: 8 3.875 1.481 0.709 0.455 0.714 0.429 CB 0.849 Z: 10 5.771 1.683 0.241 0.462 0.889 0.556 CB 1.077 Z: 6 5.629 1.876 0.427 0.566 0.800 0.600 CB 1.103 6 residues pruned to eliminate duplicates Z: 6 5.281 1.413 0.341 0.792 1.000 1.000 O 0.965 6 residues pruned to eliminate duplicates Z: 7 3.892 1.684 -0.184 0.741 1.000 0.667 CB 0.931 7 residues pruned to eliminate duplicates Z: 11 4.613 1.762 -0.025 0.415 0.800 0.600 CB 1.159 7 residues pruned to eliminate duplicates Z: 12 9.283 1.770 0.317 0.573 1.000 0.545 CB 1.120 14 residues pruned to eliminate duplicates Z: 13 6.352 1.549 0.316 0.511 1.000 0.583 CB 0.889 16 residues pruned to eliminate duplicates Z: 9 11.104 1.838 0.535 0.568 0.875 0.625 N 1.489 Z: 27 11.801 1.773 0.442 0.459 0.846 0.577 CB 1.115 27 residues pruned to eliminate duplicates Z: 13 7.304 1.567 0.317 0.517 0.917 0.833 N 1.095 13 residues pruned to eliminate duplicates Z: 9 18.404 2.086 0.838 0.551 1.000 0.750 CA 1.615 11 residues pruned to eliminate duplicates Z: 15 6.963 1.762 0.629 0.316 0.786 0.500 CB 1.011 11 residues pruned to eliminate duplicates Z: 7 6.994 1.800 0.071 0.669 1.000 0.500 CB 1.266 7 residues pruned to eliminate duplicates Z: 9 6.574 1.848 0.312 0.477 0.875 0.625 CB 1.122 9 residues pruned to eliminate duplicates Z: 7 2.762 1.635 0.265 0.177 0.833 0.333 CB 0.967 Z: 6 4.642 1.957 0.363 0.814 1.000 0.400 CB 0.592 Z: 10 5.279 1.793 0.555 0.396 0.667 0.444 N 1.057 Z: 10 7.852 1.835 0.399 0.429 0.778 0.556 N 1.410 Using tripeptides from previous cycle as seeds Z: 6 4.927 1.555 0.460 0.378 1.000 0.600 CB 1.106 6 residues pruned to eliminate duplicates Z: 8 6.892 1.763 0.297 0.590 0.857 0.714 CB 1.220 10 residues pruned to eliminate duplicates Z: 6 3.932 1.616 0.574 0.394 0.800 0.600 CB 0.967 5 residues pruned to eliminate duplicates Z: 6 3.916 1.789 0.528 0.345 0.800 0.600 CB 0.947 6 residues pruned to eliminate duplicates Z: 14 13.388 2.029 0.537 0.419 0.923 0.308 CB 1.403 11 residues pruned to eliminate duplicates Z: 6 3.200 1.341 0.732 0.293 0.800 0.400 CA 0.971 6 residues pruned to eliminate duplicates Z: 16 10.480 1.771 0.519 0.524 0.933 0.600 CB 1.053 16 residues pruned to eliminate duplicates Z: 10 18.560 1.950 0.719 0.727 1.000 0.667 CB 1.505 11 residues pruned to eliminate duplicates Z: 7 7.699 1.556 0.662 0.420 1.000 1.000 N 1.322 7 residues pruned to eliminate duplicates Z: 14 13.119 1.866 0.482 0.574 0.923 0.615 CB 1.327 14 residues pruned to eliminate duplicates Z: 17 10.009 1.796 0.230 0.535 0.875 0.562 CB 1.250 17 residues pruned to eliminate duplicates Z: 17 11.945 1.826 0.400 0.554 0.938 0.625 CB 1.181 17 residues pruned to eliminate duplicates Z: 15 7.658 1.660 0.296 0.474 0.857 0.643 CB 1.140 15 residues pruned to eliminate duplicates Z: 10 6.088 1.748 0.299 0.521 0.778 0.444 CB 1.126 10 residues pruned to eliminate duplicates Z: 14 13.064 1.829 0.568 0.572 0.846 0.462 CB 1.393 14 residues pruned to eliminate duplicates Z: 7 5.385 1.333 0.621 0.453 1.000 0.333 N 1.067 7 residues pruned to eliminate duplicates Z: 12 11.608 1.781 0.360 0.551 0.909 0.818 N 1.512 12 residues pruned to eliminate duplicates Z: 13 10.372 1.819 0.437 0.500 0.917 0.500 CB 1.249 13 residues pruned to eliminate duplicates Z: 11 12.359 1.856 0.393 0.641 1.000 0.700 CB 1.325 11 residues pruned to eliminate duplicates Z: 14 9.496 1.743 0.287 0.501 0.846 0.615 CB 1.387 14 residues pruned to eliminate duplicates Z: 7 6.853 1.788 0.687 0.579 0.667 0.333 CB 1.290 7 residues pruned to eliminate duplicates Z: 24 16.275 1.948 0.718 0.424 0.957 0.391 CB 1.147 24 residues pruned to eliminate duplicates Z: 6 8.292 1.601 0.913 0.619 1.000 0.000 CB 1.082 6 residues pruned to eliminate duplicates Z: 25 12.411 1.873 0.445 0.339 0.875 0.208 CB 1.275 25 residues pruned to eliminate duplicates Z: 18 16.789 2.079 0.786 0.425 1.000 0.588 CB 1.186 18 residues pruned to eliminate duplicates Z: 7 3.411 1.364 0.948 0.345 0.833 0.667 N 0.744 7 residues pruned to eliminate duplicates Z: 17 14.968 2.131 0.780 0.468 0.938 0.562 CB 1.087 17 residues pruned to eliminate duplicates Z: 6 6.618 1.592 0.580 0.477 1.000 0.400 CA 1.204 6 residues pruned to eliminate duplicates Z: 22 17.404 2.090 0.556 0.438 0.905 0.667 CB 1.375 22 residues pruned to eliminate duplicates Z: 8 5.891 1.763 0.613 0.738 0.571 0.429 N 1.107 8 residues pruned to eliminate duplicates Z: 31 11.922 1.917 0.202 0.512 0.900 0.500 CB 1.037 55 residues pruned to eliminate duplicates Z: 6 7.937 2.092 -0.014 0.835 1.000 1.000 CB 1.289 6 residues pruned to eliminate duplicates Z: 20 13.695 1.946 0.352 0.510 0.947 0.632 CB 1.249 20 residues pruned to eliminate duplicates Z: 20 12.284 1.929 0.256 0.505 0.947 0.737 CB 1.222 20 residues pruned to eliminate duplicates Z: 20 12.023 1.907 0.303 0.490 0.947 0.579 CB 1.184 20 residues pruned to eliminate duplicates Z: 22 12.993 1.893 0.359 0.514 0.905 0.619 CB 1.201 22 residues pruned to eliminate duplicates Z: 21 15.637 1.918 0.361 0.575 1.000 0.500 CB 1.247 22 residues pruned to eliminate duplicates Z: 6 3.927 1.395 0.934 0.370 1.000 0.400 N 0.748 6 residues pruned to eliminate duplicates Z: 11 8.981 1.758 0.613 0.450 1.000 0.500 CB 1.054 11 residues pruned to eliminate duplicates Z: 11 8.197 1.791 0.410 0.469 0.900 0.500 CB 1.177 11 residues pruned to eliminate duplicates Z: 10 8.985 1.764 0.298 0.432 1.000 0.556 CA 1.404 10 residues pruned to eliminate duplicates Z: 20 12.417 1.950 0.279 0.465 1.000 0.684 CB 1.184 21 residues pruned to eliminate duplicates Z: 6 4.431 1.705 0.611 0.327 0.600 0.600 CA 1.454 Z: 6 4.320 1.346 0.672 0.496 0.800 0.400 O 1.077 Z: 6 3.948 1.714 -0.184 0.608 1.000 1.000 CB 1.140 5 residues pruned to eliminate duplicates Z: 6 3.447 1.703 -0.245 0.554 1.000 0.600 CB 1.138 5 residues pruned to eliminate duplicates Z: 6 3.017 1.477 0.057 0.721 0.800 0.600 O 0.885 6 residues pruned to eliminate duplicates 113 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 10 D: 11 E: 12 F: 23 G: 31 H: 8 I: 6 CC for partial structure against native data = 20.14 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.584, Connect. = 0.642 for dens.mod. cycle 1 = 0.300, Contrast = 0.695, Connect. = 0.686 for dens.mod. cycle 2 = 0.300, Contrast = 0.798, Connect. = 0.721 for dens.mod. cycle 3 = 0.300, Contrast = 0.807, Connect. = 0.724 for dens.mod. cycle 4 = 0.300, Contrast = 0.815, Connect. = 0.727 for dens.mod. cycle 5 = 0.300, Contrast = 0.815, Connect. = 0.730 for dens.mod. cycle 6 = 0.300, Contrast = 0.815, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.812, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.810, Connect. = 0.734 for dens.mod. cycle 9 = 0.300, Contrast = 0.808, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 961 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 197 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 14.617 2.162 0.490 0.845 1.000 1.000 CB 1.509 B: 9 13.296 1.678 0.484 0.828 1.000 0.750 CB 1.421 7 residues pruned to eliminate duplicates C: 8 3.052 1.607 0.073 0.336 0.714 0.571 CB 1.120 D: 12 5.900 1.956 0.503 0.267 0.636 0.545 CB 1.239 E: 6 6.217 1.828 0.561 0.448 0.800 0.600 CB 1.284 F: 9 15.371 1.717 0.699 0.819 1.000 0.750 O 1.413 8 residues pruned to eliminate duplicates G: 27 18.754 2.024 0.645 0.432 0.923 0.538 CB 1.284 12 residues pruned to eliminate duplicates H: 13 9.866 1.900 0.360 0.491 0.833 0.500 CB 1.335 I: 8 5.278 1.741 0.730 0.328 0.714 0.571 O 1.120 J: 18 18.685 2.089 0.703 0.475 0.941 0.588 CB 1.387 18 residues pruned to eliminate duplicates K: 10 8.897 1.775 0.417 0.549 1.000 0.556 CB 1.124 L: 9 7.677 1.813 0.411 0.683 1.000 0.500 CB 0.897 M: 12 13.764 1.999 0.425 0.515 1.000 0.636 CB 1.436 N: 8 5.706 1.737 0.727 0.483 0.714 0.429 CB 1.023 8 residues pruned to eliminate duplicates O: 7 12.826 2.049 0.780 0.608 0.833 0.500 N 1.554 7 residues pruned to eliminate duplicates P: 9 10.251 1.945 0.772 0.551 0.875 0.625 CB 1.143 Q: 24 13.709 2.007 0.604 0.410 0.826 0.522 CB 1.181 21 residues pruned to eliminate duplicates R: 15 9.043 1.708 0.459 0.492 0.786 0.571 CB 1.244 22 residues pruned to eliminate duplicates S: 7 9.142 2.111 0.153 0.671 0.833 0.667 CB 1.572 8 residues pruned to eliminate duplicates T: 21 11.221 2.044 0.569 0.313 0.900 0.550 CB 1.070 21 residues pruned to eliminate duplicates U: 7 8.556 1.628 0.690 0.771 1.000 0.500 CB 0.999 V: 6 9.343 1.768 0.825 0.622 0.800 0.800 CB 1.442 6 residues pruned to eliminate duplicates W: 12 16.235 2.027 0.458 0.711 1.000 0.545 CB 1.368 12 residues pruned to eliminate duplicates X: 13 9.706 1.910 0.433 0.486 0.917 0.500 CB 1.133 13 residues pruned to eliminate duplicates Y: 19 9.980 1.980 0.284 0.508 0.889 0.611 CB 1.034 8 residues pruned to eliminate duplicates Z: 9 4.240 1.694 0.157 0.467 0.750 0.625 CB 1.054 Z: 19 18.311 2.104 0.786 0.511 0.944 0.722 CB 1.203 20 residues pruned to eliminate duplicates Z: 14 9.048 1.756 0.791 0.468 0.615 0.385 N 1.340 14 residues pruned to eliminate duplicates Z: 8 5.369 1.889 0.347 0.533 0.714 0.714 CB 1.080 6 1.908 1.626 1.141 0.719 0.800 0.600 CB 0.251 ? Z: 10 10.815 2.034 0.447 0.515 0.889 0.333 CB 1.357 8 residues pruned to eliminate duplicates Z: 6 2.616 1.759 -0.044 0.467 0.800 0.600 CB 0.899 Z: 7 5.371 1.902 0.063 0.419 1.000 0.667 CB 1.180 Z: 12 9.048 1.953 0.158 0.516 0.818 0.727 CB 1.452 12 residues pruned to eliminate duplicates Z: 7 4.233 1.497 0.564 0.314 0.833 0.333 N 1.088 Z: 8 9.583 2.130 0.535 0.615 0.857 0.571 CB 1.159 6 residues pruned to eliminate duplicates Z: 14 8.728 1.893 0.439 0.402 0.846 0.231 CB 1.164 9 residues pruned to eliminate duplicates Z: 8 12.861 1.818 0.537 0.694 1.000 0.571 O 1.456 8 residues pruned to eliminate duplicates Z: 8 3.301 1.534 -0.012 0.486 0.714 0.571 N 1.169 Z: 24 19.004 2.085 0.626 0.507 0.957 0.652 CB 1.213 24 residues pruned to eliminate duplicates Z: 10 7.580 1.945 0.425 0.482 0.778 0.667 CB 1.194 10 residues pruned to eliminate duplicates Z: 10 2.282 1.587 0.604 0.158 0.667 0.444 CB 0.681 Z: 9 6.187 1.762 0.377 0.472 0.750 0.500 CB 1.237 9 residues pruned to eliminate duplicates Z: 33 11.290 1.968 0.132 0.458 0.812 0.531 CB 1.151 44 residues pruned to eliminate duplicates Z: 6 2.396 1.420 0.015 0.294 1.000 0.400 CB 0.937 Z: 6 3.105 1.438 0.546 0.299 0.800 0.400 CB 0.978 Z: 6 5.281 2.084 0.354 0.332 0.800 0.400 CB 1.258 6 residues pruned to eliminate duplicates Z: 25 18.210 2.128 0.583 0.467 0.958 0.542 CB 1.191 25 residues pruned to eliminate duplicates Z: 6 3.170 1.417 0.696 0.548 0.800 0.800 CB 0.703 Z: 17 18.532 2.174 0.733 0.464 0.938 0.562 CB 1.360 17 residues pruned to eliminate duplicates Z: 10 7.260 1.785 0.546 0.425 0.778 0.444 CB 1.219 Z: 6 5.594 1.842 0.445 0.619 0.800 0.600 CB 1.050 6 residues pruned to eliminate duplicates Z: 23 21.196 2.140 0.550 0.465 0.955 0.591 CB 1.479 24 residues pruned to eliminate duplicates Z: 6 7.107 1.846 0.475 0.669 1.000 0.800 CB 0.998 Z: 7 3.972 1.903 -0.027 0.518 1.000 0.500 CB 0.861 7 residues pruned to eliminate duplicates Z: 13 5.806 1.637 0.258 0.320 0.833 0.333 N 1.190 13 residues pruned to eliminate duplicates Z: 19 14.040 1.963 0.550 0.528 0.944 0.667 CB 1.120 21 residues pruned to eliminate duplicates Z: 6 7.519 1.920 0.775 0.706 1.000 0.600 CB 0.818 6 residues pruned to eliminate duplicates Z: 31 15.832 1.925 0.444 0.508 0.900 0.533 CB 1.147 31 residues pruned to eliminate duplicates Z: 11 6.838 1.455 0.487 0.533 0.900 0.400 CB 1.075 8 residues pruned to eliminate duplicates Z: 21 10.635 1.940 0.394 0.456 0.850 0.600 CB 1.082 21 residues pruned to eliminate duplicates Z: 7 2.840 1.761 1.045 0.383 0.500 0.333 CB 0.729 5 residues pruned to eliminate duplicates Z: 9 6.257 1.760 0.288 0.410 0.875 0.625 CB 1.226 9 residues pruned to eliminate duplicates Z: 6 7.823 1.497 0.458 0.885 1.000 0.800 CB 1.157 6 residues pruned to eliminate duplicates Z: 12 11.883 1.888 0.632 0.620 0.909 0.636 CB 1.142 14 residues pruned to eliminate duplicates Z: 24 12.383 1.920 0.445 0.404 0.913 0.478 CB 1.128 24 residues pruned to eliminate duplicates Z: 7 7.328 1.831 0.380 0.541 0.833 0.667 CB 1.366 7 residues pruned to eliminate duplicates Z: 20 15.422 2.042 0.576 0.460 0.947 0.474 CB 1.209 20 residues pruned to eliminate duplicates Z: 8 4.550 2.033 0.299 0.450 0.714 0.714 CB 0.960 6 residues pruned to eliminate duplicates Z: 25 16.569 2.042 0.496 0.414 0.958 0.458 CB 1.265 25 residues pruned to eliminate duplicates Z: 9 6.314 1.445 0.499 0.506 1.000 0.500 CB 1.024 Z: 24 20.866 2.085 0.732 0.512 0.957 0.739 CB 1.245 24 residues pruned to eliminate duplicates Z: 9 2.497 1.412 0.187 0.344 0.750 0.250 CB 0.832 Z: 8 4.354 1.392 1.127 0.213 0.714 0.571 O 1.092 Z: 10 9.346 2.185 0.587 0.350 0.778 0.333 CB 1.358 10 residues pruned to eliminate duplicates Z: 24 10.912 1.907 0.329 0.411 0.783 0.478 CB 1.258 24 residues pruned to eliminate duplicates Z: 12 6.021 1.859 0.158 0.524 0.818 0.636 CB 1.007 12 residues pruned to eliminate duplicates Z: 15 8.543 1.865 0.504 0.471 0.786 0.500 CB 1.066 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 5.288 1.695 0.476 0.415 0.750 0.750 CB 1.090 Z: 6 5.498 1.595 0.455 0.476 1.000 0.600 CA 1.086 6 residues pruned to eliminate duplicates Z: 7 7.719 1.903 0.656 0.483 0.667 0.500 CA 1.526 8 residues pruned to eliminate duplicates Z: 6 3.704 1.567 0.851 0.389 0.800 0.600 CB 0.803 Z: 6 5.298 1.522 0.624 0.251 1.000 0.200 CB 1.276 Z: 6 3.411 1.620 0.419 0.421 0.800 0.400 CB 0.900 6 residues pruned to eliminate duplicates Z: 9 10.679 2.168 0.303 0.394 0.875 0.500 CB 1.707 14 residues pruned to eliminate duplicates Z: 6 11.357 2.022 0.715 0.324 1.000 0.400 CB 1.778 6 residues pruned to eliminate duplicates Z: 7 7.057 1.508 0.757 0.492 1.000 0.500 CB 1.096 7 residues pruned to eliminate duplicates Z: 12 18.172 2.079 0.496 0.665 1.000 0.636 CB 1.513 12 residues pruned to eliminate duplicates Z: 13 19.048 1.955 0.621 0.660 1.000 0.583 CA 1.496 13 residues pruned to eliminate duplicates Z: 14 12.372 1.795 0.668 0.542 0.846 0.538 CB 1.299 14 residues pruned to eliminate duplicates Z: 26 17.457 2.028 0.615 0.471 0.920 0.560 CB 1.193 26 residues pruned to eliminate duplicates Z: 23 17.492 2.133 0.494 0.422 0.909 0.500 CB 1.397 23 residues pruned to eliminate duplicates Z: 24 18.547 2.117 0.611 0.445 0.870 0.435 CB 1.380 24 residues pruned to eliminate duplicates Z: 17 19.581 2.211 0.603 0.443 1.000 0.500 CB 1.465 17 residues pruned to eliminate duplicates Z: 16 9.460 2.033 0.139 0.516 0.867 0.667 CB 1.199 16 residues pruned to eliminate duplicates Z: 25 18.551 2.103 0.620 0.498 0.917 0.625 CB 1.215 25 residues pruned to eliminate duplicates Z: 25 17.889 2.107 0.473 0.463 0.958 0.667 CB 1.275 25 residues pruned to eliminate duplicates Z: 24 21.189 2.139 0.727 0.517 0.913 0.652 CB 1.288 26 residues pruned to eliminate duplicates Z: 6 3.357 1.500 1.049 0.284 0.800 0.600 CB 0.778 6 residues pruned to eliminate duplicates Z: 18 14.438 2.089 0.499 0.422 0.882 0.529 CB 1.374 18 residues pruned to eliminate duplicates Z: 17 20.312 2.144 0.770 0.515 0.938 0.625 CB 1.407 17 residues pruned to eliminate duplicates Z: 25 19.631 2.098 0.731 0.492 0.958 0.667 CB 1.160 25 residues pruned to eliminate duplicates Z: 25 20.103 2.085 0.668 0.459 0.958 0.667 CB 1.284 23 residues pruned to eliminate duplicates Z: 6 3.291 1.583 0.383 0.298 0.800 0.400 CB 1.053 6 residues pruned to eliminate duplicates Z: 25 20.131 2.117 0.625 0.486 0.958 0.667 CB 1.264 25 residues pruned to eliminate duplicates Z: 9 7.494 1.921 0.622 0.646 0.750 0.625 CB 0.989 10 residues pruned to eliminate duplicates Z: 8 16.671 1.885 0.735 0.843 1.000 1.000 N 1.435 8 residues pruned to eliminate duplicates Z: 7 7.466 2.035 0.338 0.553 0.833 0.667 CB 1.276 7 residues pruned to eliminate duplicates Z: 20 16.651 2.065 0.418 0.542 1.000 0.632 CB 1.252 20 residues pruned to eliminate duplicates Z: 22 15.740 1.955 0.440 0.520 1.000 0.524 CB 1.196 22 residues pruned to eliminate duplicates Z: 19 15.278 2.058 0.334 0.512 1.000 0.556 CB 1.296 19 residues pruned to eliminate duplicates Z: 20 12.645 1.967 0.311 0.493 1.000 0.421 CB 1.132 20 residues pruned to eliminate duplicates Z: 19 10.653 1.953 0.312 0.488 0.889 0.500 CB 1.116 19 residues pruned to eliminate duplicates Z: 20 12.880 1.958 0.359 0.520 0.947 0.526 CB 1.149 20 residues pruned to eliminate duplicates Z: 24 12.466 1.949 0.416 0.437 0.957 0.391 CB 1.052 24 residues pruned to eliminate duplicates Z: 27 11.432 1.971 0.202 0.385 0.962 0.538 CB 1.112 27 residues pruned to eliminate duplicates Z: 14 10.796 1.990 0.230 0.567 1.000 0.538 CB 1.147 14 residues pruned to eliminate duplicates Z: 33 15.253 1.990 0.391 0.491 0.906 0.594 CB 1.084 33 residues pruned to eliminate duplicates Z: 29 11.811 1.932 0.388 0.429 0.893 0.464 CB 1.003 29 residues pruned to eliminate duplicates Z: 25 11.342 1.928 0.424 0.431 0.875 0.292 CB 1.035 25 residues pruned to eliminate duplicates Z: 32 15.982 1.995 0.431 0.474 0.903 0.516 CB 1.144 32 residues pruned to eliminate duplicates Z: 6 2.334 1.432 0.500 0.311 0.800 0.400 N 0.749 6 residues pruned to eliminate duplicates Z: 26 11.464 1.962 0.259 0.472 0.920 0.560 CB 1.037 26 residues pruned to eliminate duplicates Z: 33 15.379 1.994 0.285 0.477 0.969 0.562 CB 1.120 33 residues pruned to eliminate duplicates Z: 11 9.088 2.011 0.256 0.575 0.900 0.800 CB 1.176 11 residues pruned to eliminate duplicates Z: 15 8.720 1.929 0.309 0.400 0.929 0.571 CB 1.104 15 residues pruned to eliminate duplicates Z: 20 8.135 1.918 0.146 0.363 0.947 0.579 CB 1.039 20 residues pruned to eliminate duplicates Z: 10 7.738 2.029 0.334 0.551 0.889 0.667 CB 1.020 10 residues pruned to eliminate duplicates Z: 16 5.899 1.887 0.257 0.403 0.667 0.467 CB 1.066 16 residues pruned to eliminate duplicates Z: 11 8.081 2.009 0.462 0.579 0.800 0.700 CB 1.009 11 residues pruned to eliminate duplicates Z: 34 14.358 1.897 0.540 0.445 0.879 0.455 CB 1.030 34 residues pruned to eliminate duplicates Z: 12 5.433 1.945 0.068 0.535 0.909 0.636 CB 0.838 12 residues pruned to eliminate duplicates Z: 12 10.149 1.964 0.386 0.526 0.909 0.636 CB 1.204 12 residues pruned to eliminate duplicates Z: 6 3.456 1.922 0.174 0.282 0.600 0.400 CB 1.459 3 residues pruned to eliminate duplicates Z: 6 4.949 1.976 -0.115 0.500 1.000 0.600 CB 1.266 6 residues pruned to eliminate duplicates Z: 6 6.479 1.962 0.027 0.657 1.000 0.800 CB 1.242 6 residues pruned to eliminate duplicates Z: 6 9.626 1.966 0.799 0.579 1.000 0.800 CB 1.128 7 residues pruned to eliminate duplicates Z: 6 4.215 1.592 0.552 0.452 1.000 0.200 CA 0.801 9 residues pruned to eliminate duplicates 114 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 10 D: 13 E: 13 F: 24 G: 32 H: 6 CC for partial structure against native data = 18.41 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.602, Connect. = 0.642 for dens.mod. cycle 1 = 0.300, Contrast = 0.709, Connect. = 0.679 for dens.mod. cycle 2 = 0.300, Contrast = 0.794, Connect. = 0.713 for dens.mod. cycle 3 = 0.300, Contrast = 0.802, Connect. = 0.719 for dens.mod. cycle 4 = 0.300, Contrast = 0.804, Connect. = 0.723 for dens.mod. cycle 5 = 0.300, Contrast = 0.801, Connect. = 0.724 for dens.mod. cycle 6 = 0.300, Contrast = 0.799, Connect. = 0.727 for dens.mod. cycle 7 = 0.300, Contrast = 0.795, Connect. = 0.729 for dens.mod. cycle 8 = 0.300, Contrast = 0.792, Connect. = 0.731 for dens.mod. cycle 9 = 0.300, Contrast = 0.789, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 941 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 205 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 12.475 1.660 0.566 0.745 0.889 0.667 N 1.445 B: 6 6.319 2.118 0.533 0.449 0.600 0.600 CB 1.528 C: 7 8.473 1.835 0.752 0.406 0.833 0.500 CB 1.425 D: 10 7.327 1.681 0.621 0.597 0.778 0.778 CB 1.051 E: 7 2.294 1.474 0.577 0.351 0.500 0.333 O 0.947 F: 9 5.144 1.660 0.879 0.300 0.625 0.375 CB 1.167 G: 9 9.939 1.779 0.323 0.703 0.875 0.750 N 1.419 9 residues pruned to eliminate duplicates H: 7 5.728 1.846 0.327 0.436 0.833 0.667 CB 1.223 I: 12 14.376 1.999 0.289 0.744 1.000 0.545 CB 1.352 7 residues pruned to eliminate duplicates J: 18 13.830 2.064 0.366 0.454 0.941 0.412 CB 1.325 K: 11 10.874 2.077 0.928 0.414 1.000 0.600 CB 0.940 6 1.544 1.144 0.817 0.516 0.400 0.200 CA 0.817 ? L: 10 8.349 1.840 0.681 0.488 0.778 0.444 CB 1.170 M: 29 16.030 1.984 0.548 0.420 0.821 0.500 CB 1.305 26 residues pruned to eliminate duplicates N: 10 10.355 1.624 0.461 0.734 0.889 0.778 O 1.327 10 residues pruned to eliminate duplicates O: 6 3.790 1.462 0.736 0.727 1.000 0.600 CB 0.544 6 1.088 1.473 -0.110 0.291 0.600 0.400 CB 0.782 ? P: 18 12.935 1.966 0.334 0.486 0.882 0.647 CB 1.376 18 residues pruned to eliminate duplicates Q: 10 10.654 1.984 0.538 0.516 0.889 0.556 CB 1.289 R: 25 16.053 2.058 0.484 0.444 0.917 0.625 CB 1.240 25 residues pruned to eliminate duplicates S: 8 12.496 1.785 0.437 0.816 1.000 1.000 N 1.399 9 residues pruned to eliminate duplicates T: 12 6.597 1.918 0.405 0.458 0.818 0.364 CB 0.941 12 residues pruned to eliminate duplicates U: 8 5.635 1.473 0.807 0.553 0.857 0.571 CB 0.887 6 residues pruned to eliminate duplicates V: 8 3.651 1.882 0.322 0.304 0.571 0.429 CB 1.208 W: 6 4.856 1.536 0.691 0.312 0.800 0.400 CA 1.286 7 residues pruned to eliminate duplicates X: 6 7.202 1.736 0.288 0.762 1.000 0.800 CB 1.142 6 residues pruned to eliminate duplicates Y: 6 5.398 1.680 0.897 0.483 0.600 0.400 N 1.284 Z: 14 13.107 1.845 0.211 0.569 1.000 0.462 CB 1.522 13 residues pruned to eliminate duplicates Z: 8 6.113 1.736 0.411 0.572 0.714 0.571 CB 1.231 6 residues pruned to eliminate duplicates Z: 12 15.077 1.979 0.378 0.752 1.000 0.818 CB 1.332 13 residues pruned to eliminate duplicates Z: 12 4.385 1.683 -0.008 0.393 0.727 0.364 CB 1.219 Z: 11 7.311 1.900 0.186 0.318 0.800 0.600 N 1.567 Z: 12 3.079 1.916 0.509 0.335 0.909 0.455 CB 0.423 12 residues pruned to eliminate duplicates Z: 7 4.372 2.084 0.139 0.393 0.833 0.500 CB 1.011 7 residues pruned to eliminate duplicates Z: 7 6.234 1.929 0.478 0.583 0.667 0.667 CB 1.236 15 residues pruned to eliminate duplicates Z: 19 9.129 1.881 0.239 0.546 0.833 0.611 CB 1.059 19 residues pruned to eliminate duplicates Z: 13 14.342 1.961 0.265 0.605 1.000 0.500 CB 1.511 13 residues pruned to eliminate duplicates Z: 8 5.731 2.085 0.056 0.396 1.000 0.571 CB 1.098 Z: 11 6.018 1.655 0.243 0.417 1.000 0.700 CB 1.009 Z: 8 8.078 1.764 0.399 0.664 0.857 0.571 CB 1.240 Z: 24 14.768 1.954 0.592 0.474 0.870 0.522 CB 1.168 33 residues pruned to eliminate duplicates Z: 7 5.303 1.678 0.505 0.348 0.833 0.500 CB 1.213 Z: 18 10.972 1.983 0.556 0.350 0.765 0.529 CB 1.328 17 residues pruned to eliminate duplicates Z: 6 4.525 1.874 0.252 0.748 1.000 0.800 CB 0.691 Z: 6 4.386 1.846 0.001 0.613 1.000 0.600 CB 0.953 5 residues pruned to eliminate duplicates Z: 12 10.717 1.927 0.321 0.636 0.909 0.636 CB 1.229 12 residues pruned to eliminate duplicates Z: 13 7.577 1.826 0.555 0.292 0.833 0.500 CB 1.167 10 residues pruned to eliminate duplicates Z: 6 4.877 1.520 0.328 0.505 0.800 0.600 CB 1.344 5 residues pruned to eliminate duplicates Z: 6 4.096 1.873 0.963 0.339 0.400 0.400 CB 1.485 6 residues pruned to eliminate duplicates Z: 10 9.202 1.937 0.148 0.446 1.000 0.444 CB 1.458 5 residues pruned to eliminate duplicates Z: 7 12.227 1.918 0.424 0.860 0.833 0.667 CA 1.613 7 residues pruned to eliminate duplicates Z: 6 3.781 1.707 0.501 0.434 0.800 0.400 CB 0.883 Z: 9 3.360 1.307 1.184 0.187 0.750 0.375 CB 0.808 Z: 9 9.960 1.904 0.253 0.573 0.875 0.500 CB 1.572 10 residues pruned to eliminate duplicates Z: 7 3.471 1.316 0.797 0.404 0.667 0.333 C 0.995 Z: 9 14.507 1.764 0.543 0.871 1.000 0.875 N 1.375 9 residues pruned to eliminate duplicates Z: 9 2.712 1.465 0.365 0.190 0.625 0.375 N 1.113 Z: 8 4.040 1.366 0.605 0.537 0.857 0.571 CB 0.783 8 residues pruned to eliminate duplicates Z: 9 8.643 1.707 0.877 0.456 0.750 0.625 CB 1.330 27 residues pruned to eliminate duplicates Z: 6 2.703 1.823 -0.162 0.652 1.000 0.800 CB 0.687 Z: 10 6.433 1.711 0.364 0.395 0.889 0.556 CB 1.154 9 residues pruned to eliminate duplicates Z: 9 6.460 1.583 0.684 0.653 0.750 0.500 CB 0.991 10 residues pruned to eliminate duplicates Z: 10 4.434 1.682 0.473 0.212 0.667 0.333 CB 1.257 10 residues pruned to eliminate duplicates Z: 6 3.199 1.600 0.477 0.467 0.600 0.600 CB 1.043 Z: 11 4.725 1.855 -0.099 0.378 0.800 0.500 CB 1.272 7 residues pruned to eliminate duplicates 6 1.262 1.534 0.272 0.188 0.600 0.400 CB 0.701 ? 10 1.310 1.307 0.622 0.252 0.667 0.444 N 0.411 ? Z: 6 10.044 1.744 0.873 0.781 1.000 0.800 CB 1.073 6 1.916 1.318 0.551 0.300 1.000 1.000 N 0.524 ? Z: 6 8.623 2.144 0.318 0.637 1.000 0.600 CB 1.200 6 residues pruned to eliminate duplicates Z: 18 13.043 1.965 0.291 0.530 0.941 0.647 CB 1.287 18 residues pruned to eliminate duplicates Z: 9 8.842 1.899 0.253 0.577 1.000 0.625 CB 1.219 10 residues pruned to eliminate duplicates Z: 10 2.735 1.484 0.280 0.512 0.889 0.556 CB 0.533 10 residues pruned to eliminate duplicates Z: 6 3.742 1.552 0.670 0.259 0.800 0.400 CB 1.063 Z: 7 2.383 1.480 -0.010 0.480 1.000 0.500 CB 0.677 Z: 14 6.186 1.750 0.265 0.410 0.846 0.538 CB 1.007 16 residues pruned to eliminate duplicates Z: 6 2.989 1.226 0.628 0.568 1.000 0.600 N 0.627 6 0.810 1.326 0.753 0.299 0.800 0.600 CB 0.244 ? Z: 10 4.558 1.529 0.155 0.454 0.889 0.778 CB 1.014 5 residues pruned to eliminate duplicates Z: 6 4.602 1.327 0.765 0.479 0.800 0.800 C 1.121 Z: 9 4.228 1.971 0.472 0.589 0.875 0.625 CB 0.540 Z: 11 6.906 1.739 0.408 0.390 0.700 0.700 CB 1.432 Z: 8 3.889 1.602 0.531 0.356 0.714 0.429 CB 0.980 Using tripeptides from previous cycle as seeds Z: 6 6.591 1.696 0.699 0.381 1.000 0.800 CA 1.161 6 residues pruned to eliminate duplicates Z: 8 7.806 1.909 0.488 0.713 0.857 0.857 CB 0.999 8 residues pruned to eliminate duplicates Z: 9 8.300 1.932 0.359 0.615 0.875 0.750 CB 1.145 9 residues pruned to eliminate duplicates Z: 9 9.228 1.912 0.369 0.585 1.000 0.750 CB 1.149 9 residues pruned to eliminate duplicates Z: 12 4.703 1.561 0.235 0.402 0.818 0.273 CB 0.997 Z: 6 3.448 1.859 0.212 0.285 0.600 0.400 CB 1.454 6 residues pruned to eliminate duplicates Z: 8 7.214 1.914 0.513 0.334 0.714 0.571 CB 1.580 6 residues pruned to eliminate duplicates Z: 7 4.405 1.391 0.250 0.565 1.000 0.833 N 0.971 7 residues pruned to eliminate duplicates Z: 7 6.920 1.748 0.506 0.558 0.833 0.500 N 1.217 6 residues pruned to eliminate duplicates Z: 6 3.902 1.835 0.139 0.250 0.800 0.400 CB 1.392 6 residues pruned to eliminate duplicates Z: 14 7.908 1.971 0.340 0.380 0.846 0.385 CB 1.115 14 residues pruned to eliminate duplicates Z: 12 12.887 1.967 0.586 0.433 0.818 0.545 N 1.632 13 residues pruned to eliminate duplicates Z: 7 4.840 1.345 0.849 0.540 1.000 0.333 N 0.764 7 residues pruned to eliminate duplicates Z: 6 5.016 1.623 0.537 0.455 1.000 0.400 CA 0.942 6 residues pruned to eliminate duplicates Z: 12 8.021 1.679 0.491 0.371 0.818 0.545 CB 1.356 18 residues pruned to eliminate duplicates Z: 6 2.273 1.546 0.400 0.286 0.600 0.200 CB 0.996 6 residues pruned to eliminate duplicates Z: 23 18.910 2.171 0.458 0.425 0.955 0.409 CB 1.443 23 residues pruned to eliminate duplicates Z: 25 20.744 2.060 0.669 0.509 0.958 0.625 CB 1.274 38 residues pruned to eliminate duplicates Z: 7 2.207 1.623 0.315 0.273 0.667 0.500 CB 0.820 7 residues pruned to eliminate duplicates Z: 18 18.716 2.158 0.774 0.540 0.941 0.765 CB 1.211 18 residues pruned to eliminate duplicates Z: 6 5.724 1.434 0.891 0.469 1.000 0.600 N 0.974 6 residues pruned to eliminate duplicates Z: 8 7.865 2.076 0.414 0.720 0.857 0.429 CB 0.969 8 residues pruned to eliminate duplicates Z: 13 12.775 1.922 0.639 0.499 0.917 0.583 CB 1.278 11 residues pruned to eliminate duplicates Z: 20 8.905 1.857 0.258 0.495 0.842 0.632 CB 1.044 26 residues pruned to eliminate duplicates Z: 12 7.665 1.968 0.410 0.412 0.818 0.364 CB 1.117 12 residues pruned to eliminate duplicates Z: 19 10.235 1.914 0.236 0.525 0.889 0.556 CB 1.120 9 residues pruned to eliminate duplicates Z: 10 11.425 1.953 0.598 0.614 0.889 0.444 CB 1.233 10 residues pruned to eliminate duplicates Z: 12 8.594 1.936 0.632 0.504 0.909 0.545 CB 0.899 12 residues pruned to eliminate duplicates Z: 22 9.619 1.871 0.185 0.486 0.857 0.571 CB 1.121 19 residues pruned to eliminate duplicates Z: 6 3.471 1.585 0.520 0.343 1.000 0.400 CA 0.764 6 residues pruned to eliminate duplicates Z: 17 7.643 1.849 0.262 0.461 0.875 0.312 CB 0.974 15 residues pruned to eliminate duplicates Z: 7 5.747 1.723 0.284 0.332 1.000 0.333 CA 1.274 8 residues pruned to eliminate duplicates Z: 6 11.564 1.658 1.061 0.559 1.000 0.800 CA 1.430 Z: 6 9.188 1.593 0.625 0.836 1.000 0.200 CB 1.188 Z: 6 6.674 1.431 0.476 0.780 1.000 0.800 CB 1.104 9 residues pruned to eliminate duplicates 109 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 9 D: 13 E: 14 F: 24 G: 22 H: 6 I: 6 CC for partial structure against native data = 19.54 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.640, Connect. = 0.642 for dens.mod. cycle 1 = 0.300, Contrast = 0.744, Connect. = 0.678 for dens.mod. cycle 2 = 0.300, Contrast = 0.812, Connect. = 0.710 for dens.mod. cycle 3 = 0.300, Contrast = 0.808, Connect. = 0.715 for dens.mod. cycle 4 = 0.300, Contrast = 0.806, Connect. = 0.719 for dens.mod. cycle 5 = 0.300, Contrast = 0.801, Connect. = 0.722 for dens.mod. cycle 6 = 0.300, Contrast = 0.799, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.795, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.793, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.790, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 940 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 194 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 7.942 1.900 0.138 0.755 0.714 0.714 CA 1.548 B: 7 17.068 2.243 0.317 0.838 1.000 0.833 N 1.764 8 residues pruned to eliminate duplicates C: 10 12.714 1.799 0.372 0.720 0.889 0.778 O 1.584 10 residues pruned to eliminate duplicates D: 7 5.057 2.005 -0.052 0.526 1.000 0.833 CB 1.059 E: 6 3.705 1.581 1.090 0.487 0.800 0.600 CB 0.635 F: 7 3.013 1.789 0.651 0.512 0.667 0.500 CB 0.617 G: 9 5.849 2.120 0.206 0.428 0.875 0.625 CB 0.996 H: 10 7.891 2.061 0.473 0.441 0.889 0.556 CB 1.035 I: 25 16.431 1.975 0.611 0.466 0.917 0.625 CB 1.191 J: 14 10.760 1.901 0.508 0.424 0.846 0.538 CB 1.332 K: 7 13.633 2.188 0.369 0.787 0.833 0.500 CB 1.733 7 residues pruned to eliminate duplicates L: 11 6.414 1.724 0.334 0.506 0.900 0.600 CB 0.974 8 residues pruned to eliminate duplicates M: 8 12.622 2.016 0.565 0.740 0.857 0.857 N 1.424 8 residues pruned to eliminate duplicates N: 12 6.916 1.482 0.490 0.529 1.000 0.818 CB 0.917 O: 18 11.284 1.850 0.432 0.420 0.941 0.647 CB 1.193 18 residues pruned to eliminate duplicates P: 15 5.356 1.828 0.259 0.328 0.714 0.357 CB 1.052 13 residues pruned to eliminate duplicates Q: 18 14.434 1.964 0.608 0.466 0.882 0.647 CB 1.300 18 residues pruned to eliminate duplicates R: 14 10.771 1.976 0.484 0.506 0.846 0.615 CB 1.197 15 residues pruned to eliminate duplicates S: 9 6.798 2.004 0.288 0.382 0.750 0.500 N 1.407 9 residues pruned to eliminate duplicates T: 27 10.464 1.861 0.513 0.435 0.808 0.462 CB 0.965 27 residues pruned to eliminate duplicates U: 26 14.436 1.926 0.677 0.414 0.880 0.640 CB 1.111 26 residues pruned to eliminate duplicates V: 6 2.697 1.167 0.149 0.673 0.800 0.600 CB 0.959 W: 15 7.694 1.857 0.170 0.368 0.929 0.286 CB 1.175 14 residues pruned to eliminate duplicates X: 6 4.090 1.949 0.344 0.538 0.800 0.600 CB 0.841 Y: 6 4.984 1.390 0.468 0.697 1.000 0.600 O 0.912 Z: 10 10.165 1.942 0.308 0.669 0.889 0.778 CB 1.283 7 residues pruned to eliminate duplicates Z: 13 9.281 1.942 0.396 0.346 0.750 0.583 CB 1.557 13 residues pruned to eliminate duplicates Z: 6 8.731 1.716 0.700 0.582 1.000 0.800 CB 1.237 Z: 6 4.125 2.054 0.437 0.678 0.800 0.800 CB 0.663 Z: 12 4.406 1.676 0.570 0.316 0.545 0.455 CB 1.135 12 residues pruned to eliminate duplicates Z: 8 2.935 1.548 0.417 0.270 0.714 0.429 CB 0.919 Z: 17 18.929 2.041 0.533 0.529 1.000 0.500 CB 1.470 17 residues pruned to eliminate duplicates Z: 13 12.036 1.922 0.721 0.524 0.833 0.583 N 1.231 12 residues pruned to eliminate duplicates Z: 6 5.007 1.586 0.076 0.783 1.000 0.800 N 1.022 6 residues pruned to eliminate duplicates Z: 6 5.250 1.669 0.453 0.409 0.800 0.600 N 1.331 6 residues pruned to eliminate duplicates Z: 16 5.345 2.003 0.496 0.256 0.800 0.333 CB 0.762 16 residues pruned to eliminate duplicates Z: 23 13.248 2.015 0.394 0.498 0.909 0.591 CB 1.109 24 residues pruned to eliminate duplicates Z: 26 13.347 1.918 0.547 0.411 0.880 0.600 CB 1.122 26 residues pruned to eliminate duplicates Z: 7 5.012 1.805 0.234 0.313 0.833 0.667 CB 1.356 7 residues pruned to eliminate duplicates Z: 12 11.568 1.844 0.432 0.595 0.909 0.455 CB 1.327 10 residues pruned to eliminate duplicates Z: 11 6.788 1.654 0.673 0.421 0.900 0.600 CB 0.936 Z: 15 8.202 1.844 0.372 0.401 0.714 0.500 N 1.347 15 residues pruned to eliminate duplicates Z: 10 6.088 1.722 0.441 0.585 0.778 0.667 CB 0.969 10 residues pruned to eliminate duplicates Z: 6 6.006 1.917 0.480 0.480 0.800 0.600 N 1.208 6 residues pruned to eliminate duplicates Z: 12 13.158 1.886 0.422 0.675 0.909 0.545 CB 1.385 12 residues pruned to eliminate duplicates Z: 6 7.745 1.428 0.767 0.810 1.000 0.800 O 1.048 5 residues pruned to eliminate duplicates Z: 21 12.478 1.965 0.310 0.508 0.900 0.650 CB 1.195 8 residues pruned to eliminate duplicates Z: 6 5.132 1.863 0.378 0.617 0.800 0.800 CB 1.000 Z: 9 4.833 1.755 0.190 0.518 0.875 0.375 CB 0.919 Z: 15 6.108 1.798 0.179 0.480 0.929 0.357 CB 0.846 14 residues pruned to eliminate duplicates Z: 18 13.359 2.006 0.359 0.528 0.882 0.412 CB 1.310 18 residues pruned to eliminate duplicates Z: 8 2.523 1.242 0.350 0.223 1.000 0.286 N 0.787 Z: 6 8.422 2.049 0.226 0.699 1.000 0.800 CB 1.250 6 residues pruned to eliminate duplicates Z: 15 6.707 1.604 0.664 0.396 0.786 0.571 CA 0.954 15 residues pruned to eliminate duplicates Z: 6 7.246 1.858 0.324 0.733 1.000 0.600 CB 1.069 Z: 13 9.336 1.639 0.411 0.606 0.917 0.583 CB 1.149 11 residues pruned to eliminate duplicates Z: 11 6.526 1.734 0.534 0.454 0.800 0.600 CB 1.017 11 residues pruned to eliminate duplicates Z: 17 7.471 1.598 0.154 0.468 0.812 0.375 CA 1.287 17 residues pruned to eliminate duplicates Z: 11 6.326 1.724 0.458 0.425 0.900 0.800 CB 0.956 11 residues pruned to eliminate duplicates Z: 26 15.474 1.965 0.571 0.453 0.920 0.600 CB 1.144 26 residues pruned to eliminate duplicates Z: 13 9.534 1.848 0.487 0.429 0.750 0.417 N 1.438 14 residues pruned to eliminate duplicates Z: 10 3.905 1.239 0.369 0.543 0.778 0.556 C 0.945 Z: 9 3.235 1.620 0.510 0.365 0.750 0.250 CB 0.721 5 residues pruned to eliminate duplicates 7 1.564 1.057 0.526 0.228 0.667 0.500 N 0.816 ? Z: 6 2.314 1.290 0.178 0.520 0.800 0.600 O 0.835 Z: 7 3.052 1.409 0.292 0.391 0.667 0.500 N 1.152 Using tripeptides from previous cycle as seeds Z: 12 8.268 2.058 0.516 0.378 0.909 0.545 CB 1.001 12 residues pruned to eliminate duplicates Z: 13 6.851 2.099 0.432 0.358 0.833 0.500 CB 0.921 13 residues pruned to eliminate duplicates Z: 12 7.991 2.078 0.484 0.359 1.000 0.364 CB 0.909 16 residues pruned to eliminate duplicates Z: 6 4.600 1.494 0.956 0.420 0.800 0.200 CB 0.956 6 residues pruned to eliminate duplicates Z: 24 10.435 1.918 0.582 0.278 0.826 0.261 CB 1.116 35 residues pruned to eliminate duplicates Z: 8 6.090 1.902 0.728 0.429 0.857 0.429 CB 0.880 Z: 6 3.743 1.587 0.453 0.293 0.800 0.600 CB 1.144 Z: 7 5.277 1.790 0.578 0.319 0.833 0.500 CB 1.118 7 residues pruned to eliminate duplicates Z: 8 8.729 1.585 0.655 0.566 1.000 0.714 N 1.180 8 residues pruned to eliminate duplicates Z: 11 7.181 1.942 0.219 0.374 0.700 0.200 CB 1.569 11 residues pruned to eliminate duplicates Z: 10 8.472 2.010 0.146 0.430 1.000 0.333 CB 1.319 10 residues pruned to eliminate duplicates Z: 16 9.080 1.921 0.396 0.387 0.867 0.600 CB 1.137 16 residues pruned to eliminate duplicates Z: 6 6.302 1.877 0.395 0.269 1.000 0.600 CB 1.399 6 residues pruned to eliminate duplicates Z: 12 10.507 2.042 0.568 0.442 0.818 0.364 CB 1.283 12 residues pruned to eliminate duplicates Z: 12 11.398 1.951 0.405 0.447 0.909 0.455 CB 1.456 12 residues pruned to eliminate duplicates Z: 11 12.931 1.936 0.240 0.678 1.000 0.600 CB 1.446 16 residues pruned to eliminate duplicates Z: 7 3.246 1.374 0.707 0.136 0.833 0.167 CA 1.067 7 residues pruned to eliminate duplicates Z: 26 16.986 1.981 0.617 0.442 0.920 0.600 CB 1.224 26 residues pruned to eliminate duplicates Z: 18 17.492 1.991 0.716 0.509 0.941 0.529 CB 1.307 17 residues pruned to eliminate duplicates Z: 6 7.528 1.819 0.755 0.333 1.000 0.600 CB 1.266 6 residues pruned to eliminate duplicates Z: 17 18.748 2.026 0.665 0.495 1.000 0.625 CB 1.396 17 residues pruned to eliminate duplicates Z: 19 15.232 2.044 0.726 0.491 0.889 0.611 CB 1.155 19 residues pruned to eliminate duplicates Z: 17 17.242 2.043 0.634 0.476 0.938 0.750 CB 1.411 17 residues pruned to eliminate duplicates Z: 7 3.216 1.374 1.142 0.466 0.833 0.500 CB 0.554 7 residues pruned to eliminate duplicates Z: 8 7.546 2.001 0.703 0.624 0.857 0.286 CB 0.868 8 residues pruned to eliminate duplicates Z: 25 13.880 2.011 0.598 0.485 0.792 0.458 CB 1.131 25 residues pruned to eliminate duplicates Z: 9 5.065 1.865 0.285 0.568 0.875 0.250 CB 0.800 9 residues pruned to eliminate duplicates Z: 19 11.868 2.061 0.221 0.490 0.833 0.611 CB 1.348 19 residues pruned to eliminate duplicates Z: 11 14.726 2.155 0.321 0.514 1.000 0.600 CB 1.612 11 residues pruned to eliminate duplicates Z: 15 7.745 2.079 0.118 0.374 0.857 0.357 CB 1.190 15 residues pruned to eliminate duplicates Z: 14 9.007 2.030 0.150 0.417 0.923 0.385 CB 1.264 14 residues pruned to eliminate duplicates Z: 12 8.666 2.132 0.235 0.441 0.727 0.364 CB 1.450 12 residues pruned to eliminate duplicates Z: 32 13.871 1.944 0.227 0.448 0.903 0.484 CB 1.219 32 residues pruned to eliminate duplicates Z: 7 5.505 1.448 0.682 0.438 0.833 0.167 N 1.181 7 residues pruned to eliminate duplicates Z: 11 13.494 2.228 0.297 0.495 1.000 0.600 CB 1.484 11 residues pruned to eliminate duplicates Z: 22 15.159 1.939 0.261 0.577 0.952 0.571 CB 1.319 22 residues pruned to eliminate duplicates Z: 23 14.090 2.006 0.338 0.493 0.909 0.591 CB 1.240 23 residues pruned to eliminate duplicates Z: 21 11.666 1.939 0.183 0.501 0.950 0.550 CB 1.195 21 residues pruned to eliminate duplicates Z: 13 8.112 1.889 0.279 0.505 0.917 0.417 CB 1.052 13 residues pruned to eliminate duplicates Z: 27 10.748 1.813 0.369 0.419 0.923 0.423 CB 1.002 27 residues pruned to eliminate duplicates Z: 23 12.753 1.933 0.331 0.505 0.909 0.636 CB 1.157 23 residues pruned to eliminate duplicates Z: 20 13.376 2.049 0.297 0.497 0.947 0.632 CB 1.223 20 residues pruned to eliminate duplicates Z: 22 13.541 1.921 0.500 0.451 0.952 0.571 CB 1.132 22 residues pruned to eliminate duplicates Z: 23 12.456 1.987 0.349 0.473 0.818 0.364 CB 1.244 23 residues pruned to eliminate duplicates Z: 6 7.125 1.821 0.280 0.481 1.000 0.800 N 1.393 6 residues pruned to eliminate duplicates Z: 6 5.913 1.788 0.237 0.445 1.000 1.000 N 1.266 5 residues pruned to eliminate duplicates Z: 6 5.586 1.449 0.325 0.637 1.000 0.600 N 1.145 6 residues pruned to eliminate duplicates Z: 6 6.360 1.518 0.349 0.759 1.000 0.400 N 1.103 6 residues pruned to eliminate duplicates Z: 9 6.416 1.650 0.600 0.492 0.875 0.375 N 0.989 9 residues pruned to eliminate duplicates Z: 10 4.912 1.636 0.413 0.429 0.889 0.667 CB 0.858 7 residues pruned to eliminate duplicates 101 residues left after pruning, divided into chains as follows: A: 10 B: 14 C: 11 D: 25 E: 32 F: 9 CC for partial structure against native data = 17.66 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.636, Connect. = 0.641 for dens.mod. cycle 1 = 0.300, Contrast = 0.740, Connect. = 0.679 for dens.mod. cycle 2 = 0.300, Contrast = 0.807, Connect. = 0.709 for dens.mod. cycle 3 = 0.300, Contrast = 0.804, Connect. = 0.715 for dens.mod. cycle 4 = 0.300, Contrast = 0.801, Connect. = 0.719 for dens.mod. cycle 5 = 0.300, Contrast = 0.795, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.789, Connect. = 0.723 for dens.mod. cycle 7 = 0.300, Contrast = 0.784, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.780, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.775, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 946 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 185 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.278 2.059 0.299 0.324 0.800 0.400 CB 1.085 B: 22 12.522 2.042 0.422 0.513 0.810 0.571 CB 1.147 C: 15 9.622 1.966 0.358 0.428 0.857 0.643 CB 1.211 16 residues pruned to eliminate duplicates D: 9 11.275 1.810 0.491 0.669 0.875 0.500 N 1.444 E: 10 15.013 1.724 0.749 0.808 0.889 0.778 CB 1.428 10 residues pruned to eliminate duplicates F: 7 10.767 2.126 0.343 0.810 0.833 0.667 CB 1.410 8 residues pruned to eliminate duplicates G: 10 10.133 1.839 0.381 0.604 0.889 0.556 CB 1.356 H: 10 4.211 1.999 0.155 0.388 0.778 0.556 CB 0.880 10 residues pruned to eliminate duplicates I: 15 10.849 1.974 0.413 0.429 0.929 0.500 CB 1.205 6 residues pruned to eliminate duplicates J: 15 8.632 1.728 0.281 0.497 0.786 0.429 CB 1.330 11 residues pruned to eliminate duplicates K: 8 6.183 2.150 0.193 0.542 0.714 0.571 CB 1.224 L: 19 11.352 1.893 0.447 0.405 0.833 0.556 CB 1.295 M: 20 10.920 1.853 0.488 0.345 0.895 0.526 CB 1.201 20 residues pruned to eliminate duplicates N: 14 15.065 1.835 0.654 0.505 1.000 0.538 N 1.370 15 residues pruned to eliminate duplicates O: 12 7.743 1.991 0.416 0.376 0.909 0.455 CB 1.040 12 residues pruned to eliminate duplicates P: 9 4.985 1.712 0.659 0.380 0.875 0.500 CB 0.806 Q: 16 12.721 1.863 0.763 0.501 0.867 0.667 CB 1.153 10 residues pruned to eliminate duplicates R: 7 3.540 2.090 0.331 0.386 0.833 0.500 CB 0.704 7 residues pruned to eliminate duplicates S: 17 15.496 1.878 0.380 0.487 1.000 0.500 N 1.515 17 residues pruned to eliminate duplicates T: 7 4.977 1.734 0.281 0.639 0.833 0.500 CB 0.964 U: 17 15.571 1.986 0.485 0.466 1.000 0.750 CB 1.366 18 residues pruned to eliminate duplicates V: 7 3.083 1.507 0.050 0.483 0.833 0.500 C 0.971 W: 9 7.214 1.738 0.594 0.465 0.750 0.750 CB 1.271 11 residues pruned to eliminate duplicates X: 16 16.556 2.021 0.479 0.455 1.000 0.600 CB 1.498 16 residues pruned to eliminate duplicates Y: 8 9.374 1.894 0.377 0.657 0.857 0.571 CA 1.370 6 residues pruned to eliminate duplicates Z: 6 7.056 1.699 0.711 0.475 1.000 0.400 CB 1.114 6 residues pruned to eliminate duplicates Z: 19 12.592 1.991 0.458 0.520 0.778 0.500 CB 1.288 15 residues pruned to eliminate duplicates Z: 6 6.334 1.866 0.380 0.473 0.800 0.600 CB 1.413 6 residues pruned to eliminate duplicates Z: 12 10.117 1.936 0.484 0.360 1.000 0.364 CB 1.235 11 residues pruned to eliminate duplicates Z: 7 5.298 1.745 0.387 0.407 0.833 0.667 N 1.183 7 residues pruned to eliminate duplicates Z: 9 13.319 1.806 0.747 0.719 0.875 0.625 N 1.399 9 residues pruned to eliminate duplicates Z: 9 9.613 1.930 0.318 0.652 0.875 0.625 CB 1.326 9 residues pruned to eliminate duplicates Z: 7 6.588 1.955 0.217 0.333 1.000 0.333 CB 1.357 7 residues pruned to eliminate duplicates 7 1.141 1.449 0.102 0.252 0.667 0.500 CB 0.582 ? Z: 20 11.593 1.849 0.487 0.488 0.789 0.421 CB 1.241 19 residues pruned to eliminate duplicates Z: 9 10.868 1.667 0.814 0.638 0.875 0.625 O 1.276 9 residues pruned to eliminate duplicates Z: 8 4.262 1.865 0.418 0.659 0.857 0.714 CB 0.613 Z: 10 6.512 1.816 0.179 0.490 0.667 0.444 CA 1.537 9 residues pruned to eliminate duplicates 6 1.393 1.413 0.172 0.299 0.600 0.400 CB 0.785 ? Z: 6 3.720 1.286 0.668 0.333 1.000 0.600 O 0.931 Using tripeptides from previous cycle as seeds Z: 10 13.833 2.175 0.583 0.513 1.000 0.444 CB 1.323 9 residues pruned to eliminate duplicates Z: 6 3.593 1.526 0.240 0.486 1.000 0.800 CA 0.861 6 residues pruned to eliminate duplicates Z: 15 8.195 1.882 0.418 0.344 0.857 0.214 CB 1.135 15 residues pruned to eliminate duplicates Z: 16 6.556 1.876 0.373 0.364 0.800 0.400 CB 0.951 16 residues pruned to eliminate duplicates Z: 14 10.489 2.009 0.251 0.399 0.846 0.385 CB 1.522 14 residues pruned to eliminate duplicates Z: 6 7.668 1.820 0.578 0.458 1.000 0.200 CB 1.247 6 residues pruned to eliminate duplicates Z: 12 7.060 2.016 -0.029 0.457 0.909 0.364 CB 1.250 12 residues pruned to eliminate duplicates Z: 12 10.719 2.143 0.390 0.414 0.818 0.545 CB 1.451 12 residues pruned to eliminate duplicates Z: 15 11.337 1.982 0.449 0.393 0.929 0.500 CB 1.272 15 residues pruned to eliminate duplicates Z: 6 2.793 1.565 0.537 0.323 0.600 0.200 N 1.052 6 residues pruned to eliminate duplicates Z: 10 10.986 1.856 0.552 0.648 0.889 0.778 N 1.246 10 residues pruned to eliminate duplicates Z: 6 5.089 1.735 0.597 0.455 0.800 0.800 CA 1.076 6 residues pruned to eliminate duplicates Z: 19 12.905 1.872 0.556 0.396 0.944 0.667 CB 1.234 19 residues pruned to eliminate duplicates Z: 25 9.652 1.833 0.394 0.365 0.833 0.625 CB 1.070 25 residues pruned to eliminate duplicates Z: 20 6.313 1.867 0.356 0.232 0.684 0.474 CB 1.142 20 residues pruned to eliminate duplicates Z: 23 14.832 2.006 0.488 0.469 0.955 0.682 CB 1.145 23 residues pruned to eliminate duplicates Z: 26 18.455 1.900 0.625 0.509 0.960 0.720 CB 1.234 26 residues pruned to eliminate duplicates Z: 7 3.052 1.654 0.403 0.243 0.667 0.333 CB 1.085 7 residues pruned to eliminate duplicates Z: 18 13.971 1.874 0.521 0.413 0.882 0.529 CB 1.476 18 residues pruned to eliminate duplicates Z: 15 14.055 1.991 0.588 0.545 0.929 0.714 CB 1.225 15 residues pruned to eliminate duplicates Z: 24 15.386 1.895 0.493 0.475 0.870 0.609 CB 1.337 24 residues pruned to eliminate duplicates Z: 17 12.319 1.985 0.413 0.489 0.938 0.625 CB 1.184 17 residues pruned to eliminate duplicates Z: 24 14.869 1.946 0.494 0.425 0.870 0.565 CB 1.326 24 residues pruned to eliminate duplicates Z: 27 13.656 1.910 0.471 0.427 0.846 0.654 CB 1.216 27 residues pruned to eliminate duplicates Z: 7 7.168 1.878 0.588 0.755 0.833 0.833 CB 0.938 7 residues pruned to eliminate duplicates Z: 9 5.855 1.891 0.437 0.620 0.750 0.625 CB 0.908 8 residues pruned to eliminate duplicates Z: 9 19.413 1.999 0.637 0.851 1.000 1.000 N 1.553 9 residues pruned to eliminate duplicates Z: 9 11.888 2.166 0.379 0.605 0.750 0.500 N 1.697 9 residues pruned to eliminate duplicates Z: 14 11.169 1.959 0.374 0.420 0.923 0.538 CB 1.356 14 residues pruned to eliminate duplicates Z: 11 13.146 2.037 0.502 0.565 0.800 0.600 N 1.596 11 residues pruned to eliminate duplicates Z: 13 11.840 2.005 0.365 0.456 0.833 0.417 N 1.567 12 residues pruned to eliminate duplicates Z: 11 11.502 1.965 0.535 0.577 0.800 0.400 N 1.399 11 residues pruned to eliminate duplicates Z: 19 14.535 1.951 0.425 0.556 0.833 0.611 CB 1.401 21 residues pruned to eliminate duplicates Z: 6 5.128 1.461 0.466 0.428 1.000 0.200 CB 1.154 6 residues pruned to eliminate duplicates Z: 18 13.370 1.944 0.407 0.528 0.941 0.588 CB 1.226 18 residues pruned to eliminate duplicates Z: 6 2.141 1.465 0.291 0.281 1.000 0.600 CA 0.648 5 residues pruned to eliminate duplicates Z: 8 7.087 1.806 0.266 0.422 0.857 0.571 CA 1.483 8 residues pruned to eliminate duplicates Z: 11 9.179 2.018 0.263 0.557 0.900 0.700 CB 1.197 11 residues pruned to eliminate duplicates Z: 11 8.754 2.061 0.166 0.448 0.900 0.600 CB 1.349 11 residues pruned to eliminate duplicates Z: 13 7.791 1.878 0.155 0.398 0.833 0.500 CB 1.386 20 residues pruned to eliminate duplicates Z: 6 2.492 1.670 0.711 0.363 0.400 0.200 CB 1.131 107 residues left after pruning, divided into chains as follows: A: 6 B: 23 C: 14 D: 14 E: 25 F: 19 G: 6 CC for partial structure against native data = 16.50 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.634, Connect. = 0.642 for dens.mod. cycle 1 = 0.300, Contrast = 0.737, Connect. = 0.675 for dens.mod. cycle 2 = 0.300, Contrast = 0.792, Connect. = 0.705 for dens.mod. cycle 3 = 0.300, Contrast = 0.787, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.782, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.775, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.771, Connect. = 0.721 for dens.mod. cycle 7 = 0.300, Contrast = 0.766, Connect. = 0.723 for dens.mod. cycle 8 = 0.300, Contrast = 0.763, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.759, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 961 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 203 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 18.488 1.948 0.476 0.900 1.000 0.875 N 1.623 B: 9 11.528 1.797 0.290 0.875 1.000 0.750 N 1.278 9 residues pruned to eliminate duplicates C: 9 17.600 1.897 0.456 0.919 1.000 1.000 N 1.588 9 residues pruned to eliminate duplicates D: 13 6.794 1.798 0.281 0.559 0.750 0.583 CB 1.072 E: 15 12.011 1.867 0.639 0.415 0.929 0.643 CB 1.235 F: 13 7.848 1.944 0.103 0.458 0.917 0.500 CB 1.203 13 residues pruned to eliminate duplicates G: 8 9.283 1.920 0.279 0.539 1.000 0.429 CB 1.376 9 residues pruned to eliminate duplicates H: 6 4.867 1.969 0.482 0.614 0.800 0.800 CB 0.837 6 residues pruned to eliminate duplicates I: 6 6.401 1.793 0.955 0.462 0.600 0.400 CA 1.415 J: 7 2.434 1.103 0.397 0.840 0.833 0.667 N 0.577 K: 8 3.836 1.772 0.114 0.247 0.857 0.571 CB 1.147 L: 7 7.493 1.725 0.122 0.636 1.000 0.833 CB 1.391 M: 8 9.069 2.026 0.659 0.543 1.000 0.714 CB 0.978 N: 7 4.943 1.774 0.457 0.376 0.833 0.667 CB 1.069 O: 9 3.967 1.940 0.083 0.472 0.750 0.625 CB 0.916 P: 6 4.470 1.750 0.539 0.347 0.800 0.800 CB 1.096 6 residues pruned to eliminate duplicates Q: 9 21.931 2.059 0.814 0.841 1.000 0.625 N 1.548 9 residues pruned to eliminate duplicates R: 9 16.687 1.848 0.715 0.878 1.000 0.750 N 1.352 9 residues pruned to eliminate duplicates S: 8 7.023 1.992 0.143 0.480 0.857 0.286 CB 1.388 8 residues pruned to eliminate duplicates T: 11 8.814 1.925 0.302 0.572 0.900 0.600 CB 1.152 U: 17 14.033 1.991 0.519 0.463 1.000 0.625 CB 1.205 15 residues pruned to eliminate duplicates V: 6 3.871 1.735 0.207 0.659 0.800 0.600 CB 0.892 W: 7 8.519 1.915 0.437 0.684 0.833 0.500 CB 1.280 7 residues pruned to eliminate duplicates X: 6 5.825 1.583 0.550 0.508 1.000 1.000 CB 1.053 6 residues pruned to eliminate duplicates Y: 13 6.880 1.549 0.422 0.311 0.833 0.500 N 1.333 13 residues pruned to eliminate duplicates Z: 10 5.571 1.836 0.198 0.346 0.778 0.444 CB 1.283 9 residues pruned to eliminate duplicates 6 1.855 1.378 0.556 0.399 0.600 0.400 CB 0.717 ? Z: 8 3.179 1.510 0.876 0.327 0.714 0.429 CB 0.718 Z: 19 10.039 1.924 0.450 0.429 0.944 0.611 CB 0.966 19 residues pruned to eliminate duplicates Z: 7 6.032 1.917 -0.095 0.887 1.000 1.000 CB 1.023 Z: 7 2.383 1.379 0.280 0.369 0.667 0.333 CB 0.951 Z: 6 4.529 1.917 0.204 0.463 0.800 0.400 CB 1.139 Z: 6 7.980 2.202 -0.020 0.584 1.000 0.800 CA 1.526 6 residues pruned to eliminate duplicates Z: 8 6.877 1.848 0.263 0.597 0.857 0.571 CB 1.185 8 residues pruned to eliminate duplicates Z: 16 8.947 1.826 0.784 0.360 0.800 0.533 CB 1.031 6 residues pruned to eliminate duplicates Z: 10 2.247 1.684 -0.062 0.254 0.667 0.333 CB 0.943 Z: 9 5.806 1.891 0.451 0.390 0.750 0.625 CB 1.120 9 residues pruned to eliminate duplicates 8 1.371 1.295 0.469 0.425 0.571 0.286 CB 0.515 ? Z: 18 9.844 1.896 0.352 0.437 0.824 0.471 CB 1.206 15 residues pruned to eliminate duplicates Z: 12 7.046 1.803 0.385 0.392 0.818 0.636 CB 1.166 12 residues pruned to eliminate duplicates 6 1.908 1.338 0.440 0.289 0.600 0.400 CB 0.936 ? Z: 10 5.248 1.579 0.352 0.368 0.889 0.556 N 1.063 Z: 9 8.870 1.989 0.555 0.452 0.875 0.500 CB 1.217 10 residues pruned to eliminate duplicates Z: 23 14.787 2.037 0.591 0.461 0.955 0.545 CB 1.061 17 residues pruned to eliminate duplicates Z: 6 12.702 2.033 0.665 0.627 1.000 0.800 N 1.489 6 residues pruned to eliminate duplicates Z: 11 3.885 1.664 0.270 0.272 0.800 0.300 N 0.941 11 residues pruned to eliminate duplicates Z: 7 2.156 1.401 0.662 0.248 0.667 0.500 N 0.758 8 1.518 1.168 0.945 0.210 0.571 0.429 C 0.623 ? 6 1.996 1.674 -0.266 0.566 0.800 0.400 CB 0.851 ? 6 1.607 1.381 0.093 0.413 0.600 0.600 N 0.869 ? Z: 6 2.111 1.329 0.689 0.285 0.800 0.600 N 0.670 Z: 9 10.336 1.824 0.584 0.494 1.000 0.250 CB 1.272 16 residues pruned to eliminate duplicates Z: 6 2.972 1.285 0.269 0.297 1.000 0.800 O 1.023 Z: 7 4.048 1.447 0.870 0.382 0.667 0.500 CA 1.038 Z: 15 5.367 1.996 0.470 0.437 0.714 0.357 CB 0.731 15 residues pruned to eliminate duplicates Z: 10 5.807 1.600 0.345 0.665 0.889 0.556 CB 0.869 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.018 1.461 0.168 0.267 1.000 0.200 CB 1.031 Z: 6 2.683 1.333 0.396 0.344 1.000 0.400 N 0.763 6 residues pruned to eliminate duplicates Z: 13 8.569 1.933 0.428 0.373 0.833 0.250 CB 1.232 13 residues pruned to eliminate duplicates Z: 13 10.020 1.946 0.529 0.406 0.917 0.500 CB 1.171 13 residues pruned to eliminate duplicates Z: 13 7.650 1.929 0.412 0.343 0.917 0.417 CB 1.050 13 residues pruned to eliminate duplicates Z: 23 14.621 1.911 0.544 0.541 0.864 0.500 CB 1.176 24 residues pruned to eliminate duplicates Z: 7 2.549 1.322 0.560 0.260 0.667 0.167 N 0.995 7 residues pruned to eliminate duplicates Z: 10 12.024 2.161 0.536 0.481 1.000 0.444 CB 1.232 10 residues pruned to eliminate duplicates Z: 14 8.025 1.946 0.572 0.456 0.846 0.462 CB 0.899 14 residues pruned to eliminate duplicates Z: 10 4.632 1.869 0.383 0.399 0.667 0.444 CB 0.997 10 residues pruned to eliminate duplicates Z: 11 10.334 1.759 0.604 0.609 0.900 0.600 CB 1.160 11 residues pruned to eliminate duplicates Z: 10 8.807 1.843 0.504 0.593 0.889 0.667 CB 1.091 10 residues pruned to eliminate duplicates Z: 9 10.350 1.861 0.674 0.610 0.875 0.625 CB 1.209 9 residues pruned to eliminate duplicates Z: 6 9.054 1.882 0.515 0.580 1.000 0.800 N 1.316 6 residues pruned to eliminate duplicates Z: 10 9.431 1.789 0.625 0.617 1.000 0.667 CB 0.968 10 residues pruned to eliminate duplicates Z: 7 5.647 1.821 0.337 0.387 0.833 0.333 N 1.280 7 residues pruned to eliminate duplicates Z: 10 10.549 1.853 0.794 0.602 1.000 0.556 CB 0.959 10 residues pruned to eliminate duplicates Z: 9 6.199 1.618 0.393 0.407 0.875 0.750 O 1.225 9 residues pruned to eliminate duplicates Z: 10 7.958 1.862 0.391 0.463 0.889 0.444 N 1.196 17 residues pruned to eliminate duplicates Z: 6 3.773 1.473 0.258 0.603 0.800 0.200 N 1.032 6 residues pruned to eliminate duplicates Z: 19 11.141 1.855 0.392 0.428 0.833 0.444 CB 1.316 15 residues pruned to eliminate duplicates Z: 8 5.652 1.459 0.581 0.345 1.000 0.429 CB 1.096 8 residues pruned to eliminate duplicates Z: 7 5.982 2.027 0.502 0.386 0.833 0.500 CB 1.086 7 residues pruned to eliminate duplicates Z: 6 4.039 1.914 0.594 0.365 0.600 0.400 CB 1.141 6 residues pruned to eliminate duplicates Z: 6 3.043 1.701 1.115 0.430 0.400 0.400 CB 1.018 6 residues pruned to eliminate duplicates Z: 10 9.546 1.826 0.350 0.575 0.889 0.556 CB 1.350 13 residues pruned to eliminate duplicates Z: 6 2.931 1.268 0.701 0.296 1.000 0.200 N 0.764 6 residues pruned to eliminate duplicates Z: 13 5.908 1.793 0.406 0.219 0.750 0.333 CB 1.254 13 residues pruned to eliminate duplicates Z: 13 10.279 1.974 0.488 0.382 0.917 0.417 CB 1.250 13 residues pruned to eliminate duplicates Z: 6 4.910 1.825 0.440 0.328 0.800 0.400 CB 1.262 6 residues pruned to eliminate duplicates Z: 15 13.848 2.109 0.608 0.545 0.929 0.786 CB 1.124 14 residues pruned to eliminate duplicates Z: 6 6.792 1.825 0.841 0.348 1.000 0.400 CA 1.066 6 residues pruned to eliminate duplicates Z: 14 11.286 2.088 0.582 0.488 0.923 0.692 CB 1.039 14 residues pruned to eliminate duplicates Z: 23 14.275 2.015 0.648 0.425 0.955 0.727 CB 1.038 23 residues pruned to eliminate duplicates Z: 23 14.446 2.018 0.524 0.453 0.955 0.773 CB 1.100 23 residues pruned to eliminate duplicates Z: 27 13.930 1.961 0.462 0.439 0.923 0.577 CB 1.100 27 residues pruned to eliminate duplicates Z: 15 12.302 2.037 0.715 0.494 0.929 0.429 CB 1.020 15 residues pruned to eliminate duplicates Z: 24 12.019 1.982 0.326 0.421 0.913 0.565 CB 1.135 24 residues pruned to eliminate duplicates Z: 8 5.888 1.865 0.759 0.574 0.857 0.571 CB 0.737 8 residues pruned to eliminate duplicates Z: 8 15.060 2.146 0.425 0.734 0.857 0.429 N 1.759 8 residues pruned to eliminate duplicates Z: 9 14.101 1.993 0.900 0.627 0.875 0.500 CB 1.336 9 residues pruned to eliminate duplicates Z: 12 5.890 2.099 0.359 0.369 0.727 0.455 CB 0.985 12 residues pruned to eliminate duplicates Z: 9 10.741 2.099 0.547 0.604 0.750 0.500 N 1.413 9 residues pruned to eliminate duplicates Z: 7 4.625 1.905 0.779 0.221 0.667 0.333 CB 1.159 3 residues pruned to eliminate duplicates Z: 10 11.032 2.027 0.601 0.557 0.778 0.556 CB 1.379 10 residues pruned to eliminate duplicates Z: 13 15.145 1.959 0.656 0.513 0.833 0.417 O 1.596 18 residues pruned to eliminate duplicates Z: 6 3.132 1.403 0.492 0.322 0.800 0.200 N 1.018 6 residues pruned to eliminate duplicates Z: 7 5.691 1.952 0.454 0.373 0.833 0.167 CB 1.125 7 residues pruned to eliminate duplicates Z: 13 8.488 1.776 0.375 0.444 0.917 0.500 CB 1.159 11 residues pruned to eliminate duplicates 94 residues left after pruning, divided into chains as follows: A: 6 B: 23 C: 12 D: 10 E: 24 F: 19 CC for partial structure against native data = 16.05 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.646, Connect. = 0.634 for dens.mod. cycle 1 = 0.300, Contrast = 0.755, Connect. = 0.674 for dens.mod. cycle 2 = 0.300, Contrast = 0.802, Connect. = 0.704 for dens.mod. cycle 3 = 0.300, Contrast = 0.790, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.781, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.773, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.767, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.761, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.757, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.753, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 954 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 176 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 9.276 1.767 0.669 0.624 0.778 0.556 N 1.199 B: 14 5.320 1.736 0.267 0.444 0.615 0.308 CB 1.155 C: 13 6.786 1.705 0.412 0.464 0.833 0.583 CB 1.013 14 residues pruned to eliminate duplicates D: 10 11.583 2.081 0.428 0.587 0.889 0.556 CB 1.345 E: 9 8.398 1.972 0.284 0.509 0.750 0.625 CB 1.549 F: 7 6.131 1.786 0.783 0.390 0.833 0.500 CB 1.060 G: 16 6.586 1.774 0.378 0.390 0.800 0.600 CB 0.977 H: 11 3.494 1.666 -0.062 0.336 0.800 0.600 CB 1.058 I: 7 8.435 2.138 -0.238 0.830 1.000 0.833 CB 1.590 7 residues pruned to eliminate duplicates J: 26 13.197 1.917 0.554 0.455 0.840 0.560 CB 1.104 16 residues pruned to eliminate duplicates K: 12 6.355 1.718 0.378 0.284 0.727 0.455 N 1.419 6 1.023 1.969 0.302 0.653 0.800 0.800 CB 0.194 ? L: 6 2.299 1.435 0.453 0.415 0.800 0.800 N 0.674 M: 10 5.178 1.846 0.657 0.316 0.667 0.556 CB 1.037 7 residues pruned to eliminate duplicates N: 7 5.862 1.781 0.452 0.707 0.833 0.333 CB 0.920 6 residues pruned to eliminate duplicates O: 15 13.437 2.033 0.496 0.441 1.000 0.571 CB 1.255 15 residues pruned to eliminate duplicates 6 1.834 1.761 0.651 0.335 0.800 0.400 CB 0.422 ? P: 8 11.765 2.093 0.585 0.560 0.857 0.714 CB 1.475 9 residues pruned to eliminate duplicates Q: 20 11.138 1.824 0.532 0.483 0.947 0.474 CB 0.982 20 residues pruned to eliminate duplicates 6 1.273 1.221 0.163 0.522 0.800 0.400 CA 0.490 ? R: 10 2.770 1.889 -0.048 0.437 0.667 0.333 CB 0.821 10 residues pruned to eliminate duplicates S: 8 5.344 1.813 0.138 0.437 0.857 0.286 N 1.219 8 residues pruned to eliminate duplicates T: 11 4.660 1.771 0.541 0.524 0.700 0.400 CB 0.753 11 residues pruned to eliminate duplicates U: 6 2.062 1.352 -0.216 0.426 1.000 0.600 O 0.939 V: 7 2.165 1.347 0.455 0.428 0.667 0.500 N 0.729 W: 11 3.248 1.720 0.081 0.447 1.000 0.400 CB 0.584 10 residues pruned to eliminate duplicates X: 9 5.352 1.676 0.585 0.272 0.750 0.250 CB 1.230 9 residues pruned to eliminate duplicates Y: 6 3.345 1.419 0.837 0.209 1.000 0.400 N 0.810 Z: 7 6.596 1.879 0.356 0.309 1.000 0.333 CB 1.307 Using tripeptides from previous cycle as seeds 6 1.987 1.419 0.212 0.346 0.600 0.200 CB 1.018 ? Z: 6 2.032 1.398 0.373 0.239 0.600 0.200 CB 1.068 Z: 6 7.464 1.649 0.975 0.458 1.000 0.800 CB 1.070 Z: 9 6.287 1.578 0.748 0.360 0.750 0.375 N 1.249 4 residues pruned to eliminate duplicates Z: 6 8.149 1.817 0.916 0.493 0.800 0.400 CB 1.318 7 residues pruned to eliminate duplicates Z: 6 5.647 1.526 1.017 0.701 1.000 0.400 CB 0.683 7 residues pruned to eliminate duplicates Z: 6 3.155 1.501 0.739 0.282 0.800 0.400 CA 0.864 6 residues pruned to eliminate duplicates Z: 12 5.596 1.750 0.319 0.369 0.818 0.364 CB 1.029 7 residues pruned to eliminate duplicates 6 1.798 1.618 0.073 0.297 0.800 0.400 CB 0.726 ? Z: 6 3.277 1.420 0.726 0.306 0.800 0.400 N 0.927 6 residues pruned to eliminate duplicates Z: 8 11.989 1.749 0.666 0.558 1.000 0.571 N 1.470 8 residues pruned to eliminate duplicates Z: 17 13.688 1.958 0.522 0.523 0.938 0.438 CB 1.198 17 residues pruned to eliminate duplicates Z: 15 16.264 2.063 0.381 0.563 1.000 0.571 CB 1.435 15 residues pruned to eliminate duplicates Z: 18 9.338 1.869 0.499 0.356 0.882 0.529 CB 1.071 18 residues pruned to eliminate duplicates Z: 8 7.129 1.971 0.530 0.240 0.857 0.286 CB 1.408 8 residues pruned to eliminate duplicates Z: 17 10.921 1.996 0.501 0.395 0.875 0.562 CB 1.164 17 residues pruned to eliminate duplicates Z: 13 8.056 2.002 0.340 0.420 0.917 0.583 CB 1.028 13 residues pruned to eliminate duplicates Z: 17 11.231 1.943 0.559 0.376 0.875 0.438 CB 1.210 17 residues pruned to eliminate duplicates Z: 11 8.195 1.985 0.577 0.476 1.000 0.600 CB 0.848 11 residues pruned to eliminate duplicates Z: 8 7.033 2.041 0.298 0.499 1.000 0.571 CB 1.005 8 residues pruned to eliminate duplicates Z: 15 11.487 2.029 0.667 0.501 0.929 0.786 CB 0.976 17 residues pruned to eliminate duplicates Z: 8 14.808 2.086 0.365 0.852 1.000 0.857 N 1.453 9 residues pruned to eliminate duplicates Z: 6 17.832 2.390 0.719 0.820 1.000 0.800 CB 1.471 6 residues pruned to eliminate duplicates Z: 16 8.146 1.970 0.623 0.405 0.667 0.333 CB 1.090 16 residues pruned to eliminate duplicates Z: 18 9.068 1.969 0.551 0.542 0.765 0.529 CB 0.904 18 residues pruned to eliminate duplicates Z: 7 6.182 2.092 0.943 0.533 1.000 0.333 CB 0.601 7 residues pruned to eliminate duplicates Z: 18 15.573 2.085 0.343 0.586 0.941 0.529 CB 1.320 19 residues pruned to eliminate duplicates Z: 6 5.290 1.796 0.918 0.359 0.600 0.400 N 1.333 6 residues pruned to eliminate duplicates Z: 16 6.764 1.794 0.507 0.368 0.733 0.400 CB 1.015 15 residues pruned to eliminate duplicates 96 residues left after pruning, divided into chains as follows: A: 14 B: 7 C: 11 D: 6 E: 9 F: 6 G: 24 H: 19 CC for partial structure against native data = 14.50 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.614, Connect. = 0.636 for dens.mod. cycle 1 = 0.300, Contrast = 0.729, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.789, Connect. = 0.704 for dens.mod. cycle 3 = 0.300, Contrast = 0.786, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.781, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.775, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.771, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.767, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.763, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.760, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 954 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 202 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 13.340 2.178 0.299 0.820 1.000 0.800 CB 1.597 B: 7 8.807 1.965 0.221 0.875 1.000 1.000 CB 1.090 7 residues pruned to eliminate duplicates C: 7 5.816 1.890 0.807 0.273 0.667 0.333 CB 1.349 D: 8 9.781 2.006 0.528 0.614 0.857 0.429 CB 1.263 E: 9 6.319 1.854 0.620 0.477 0.750 0.625 CB 1.015 9 residues pruned to eliminate duplicates F: 6 9.550 2.202 0.081 0.859 1.000 0.800 CB 1.320 5 residues pruned to eliminate duplicates G: 11 6.867 2.015 0.294 0.337 0.900 0.500 CB 1.106 H: 13 9.153 2.021 0.209 0.479 0.917 0.333 CB 1.205 11 residues pruned to eliminate duplicates I: 13 9.682 1.979 0.375 0.534 0.917 0.500 CB 1.083 8 residues pruned to eliminate duplicates J: 6 3.237 1.705 0.507 0.425 0.600 0.400 N 1.015 K: 6 6.946 1.956 0.726 0.486 0.600 0.600 CB 1.555 L: 6 7.934 1.992 0.117 0.827 1.000 0.800 CB 1.202 6 residues pruned to eliminate duplicates M: 6 4.535 1.850 -0.137 0.749 1.000 0.800 CB 1.017 N: 6 3.433 1.969 -0.011 0.476 0.800 0.400 CB 1.010 O: 16 5.143 1.755 0.243 0.347 0.800 0.267 CB 0.898 6 residues pruned to eliminate duplicates P: 6 3.901 1.816 0.499 0.471 0.600 0.600 N 1.100 Q: 19 11.029 1.937 0.277 0.508 0.944 0.722 CB 1.104 13 residues pruned to eliminate duplicates R: 8 6.621 1.858 0.261 0.381 0.857 0.571 CB 1.415 5 residues pruned to eliminate duplicates S: 7 5.176 1.987 0.322 0.551 0.833 0.500 CB 0.919 7 residues pruned to eliminate duplicates T: 13 8.503 1.849 0.558 0.356 0.833 0.500 CB 1.194 U: 11 8.227 1.874 0.300 0.549 1.000 0.600 CB 1.018 13 residues pruned to eliminate duplicates V: 15 11.938 1.943 0.430 0.532 0.929 0.643 CB 1.198 W: 22 8.128 1.962 0.258 0.417 0.810 0.571 CB 0.968 45 residues pruned to eliminate duplicates X: 16 6.111 1.931 0.086 0.333 0.933 0.533 CB 0.968 16 residues pruned to eliminate duplicates Y: 8 4.743 1.788 0.757 0.522 0.857 0.429 CB 0.651 Z: 9 2.298 1.654 0.349 0.568 0.625 0.625 CB 0.546 Z: 6 6.149 1.939 0.428 0.481 1.000 0.600 CB 1.012 6 residues pruned to eliminate duplicates Z: 15 8.108 2.037 0.390 0.437 0.786 0.500 CB 1.039 15 residues pruned to eliminate duplicates Z: 6 3.045 1.710 0.109 0.405 0.800 0.600 CB 0.992 Z: 8 4.288 1.868 0.111 0.479 0.714 0.429 CB 1.116 Z: 8 2.305 1.333 0.964 0.249 0.571 0.143 N 0.778 Z: 15 4.143 1.713 0.148 0.258 0.714 0.500 CB 1.040 15 residues pruned to eliminate duplicates Z: 8 4.674 1.864 0.279 0.400 0.857 0.714 CB 0.960 8 residues pruned to eliminate duplicates Z: 6 3.967 1.511 0.443 0.331 1.000 0.400 CA 0.979 Z: 7 2.080 1.188 0.260 0.300 1.000 0.500 CB 0.709 Z: 14 7.331 1.803 0.358 0.412 0.692 0.462 CB 1.315 20 residues pruned to eliminate duplicates Z: 7 3.061 1.218 0.806 0.604 0.833 0.500 CB 0.617 Z: 7 3.356 1.738 0.279 0.266 0.667 0.333 CB 1.206 7 residues pruned to eliminate duplicates Z: 10 6.977 1.900 0.290 0.494 0.889 0.444 CB 1.074 10 residues pruned to eliminate duplicates Z: 9 4.031 1.641 0.481 0.377 0.750 0.500 CB 0.892 Z: 6 3.869 1.317 0.097 0.583 1.000 0.600 N 1.106 Z: 8 8.949 1.805 0.720 0.481 1.000 0.571 CB 1.111 Z: 8 3.088 1.328 0.036 0.516 0.857 0.571 O 0.974 Z: 9 6.292 1.612 0.520 0.511 0.875 0.625 CB 1.027 Z: 8 7.593 1.817 0.306 0.448 0.857 0.571 O 1.488 8 residues pruned to eliminate duplicates Z: 10 7.841 1.737 0.423 0.498 0.889 0.556 CB 1.192 12 residues pruned to eliminate duplicates Z: 9 3.715 1.451 0.551 0.242 0.750 0.500 CB 1.049 Z: 6 3.457 1.232 0.500 0.739 0.800 0.600 O 0.844 Z: 15 9.509 1.883 0.311 0.439 0.929 0.500 CB 1.181 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 7.856 1.972 0.608 0.550 1.000 0.333 CA 0.963 7 residues pruned to eliminate duplicates Z: 8 5.243 1.924 0.486 0.682 0.714 0.286 CB 0.821 8 residues pruned to eliminate duplicates Z: 8 5.446 2.003 0.366 0.498 0.857 0.429 CB 0.880 Z: 13 9.324 1.748 0.707 0.429 0.750 0.417 CB 1.295 16 residues pruned to eliminate duplicates Z: 6 2.838 1.638 0.600 0.420 0.400 0.200 CB 1.316 6 residues pruned to eliminate duplicates Z: 10 8.485 1.906 0.496 0.553 0.889 0.667 CB 1.060 10 residues pruned to eliminate duplicates Z: 8 7.405 1.904 0.141 0.696 1.000 0.857 CB 1.077 8 residues pruned to eliminate duplicates Z: 10 8.508 1.799 0.524 0.638 0.889 0.333 CB 1.022 10 residues pruned to eliminate duplicates Z: 6 2.351 1.280 0.374 0.411 0.800 0.400 CB 0.821 Z: 6 6.710 1.760 1.036 0.472 1.000 0.800 CB 0.861 7 residues pruned to eliminate duplicates Z: 6 8.854 1.761 0.874 0.411 1.000 0.400 N 1.317 4 residues pruned to eliminate duplicates Z: 6 4.179 1.358 0.454 0.328 1.000 0.800 CA 1.142 6 residues pruned to eliminate duplicates Z: 8 5.619 1.691 0.390 0.359 0.857 0.286 N 1.227 8 residues pruned to eliminate duplicates Z: 24 12.292 2.043 0.359 0.431 0.913 0.696 CB 1.086 24 residues pruned to eliminate duplicates Z: 6 5.953 1.858 0.718 0.497 0.800 0.200 CB 1.045 6 residues pruned to eliminate duplicates Z: 20 10.295 2.027 0.364 0.419 0.895 0.579 CB 1.039 20 residues pruned to eliminate duplicates Z: 18 7.522 2.026 0.092 0.430 0.941 0.588 CB 0.942 18 residues pruned to eliminate duplicates Z: 25 10.111 1.956 0.272 0.397 0.833 0.333 CB 1.110 25 residues pruned to eliminate duplicates Z: 23 10.139 2.035 0.306 0.393 0.909 0.455 CB 1.001 23 residues pruned to eliminate duplicates Z: 6 16.871 2.224 0.783 0.867 1.000 0.600 N 1.392 6 residues pruned to eliminate duplicates Z: 8 12.600 1.941 0.769 0.718 1.000 0.143 CB 1.139 7 residues pruned to eliminate duplicates Z: 6 8.129 2.195 0.216 0.736 1.000 0.800 N 1.102 6 residues pruned to eliminate duplicates Z: 7 8.365 2.192 0.259 0.728 0.833 0.500 CB 1.209 7 residues pruned to eliminate duplicates Z: 7 9.995 2.021 0.422 0.791 1.000 0.333 CB 1.100 7 residues pruned to eliminate duplicates Z: 9 9.867 1.978 0.480 0.656 0.875 0.500 CB 1.178 9 residues pruned to eliminate duplicates Z: 14 10.572 1.909 0.256 0.506 1.000 0.462 CB 1.215 11 residues pruned to eliminate duplicates Z: 7 4.780 1.415 0.297 0.566 0.833 0.667 N 1.196 7 residues pruned to eliminate duplicates Z: 13 8.818 1.925 0.478 0.444 0.833 0.417 CB 1.137 13 residues pruned to eliminate duplicates Z: 21 9.500 1.970 0.308 0.466 0.750 0.500 CB 1.138 21 residues pruned to eliminate duplicates Z: 19 12.528 2.051 0.297 0.523 0.889 0.611 CB 1.221 19 residues pruned to eliminate duplicates Z: 8 10.104 1.908 0.296 0.546 1.000 0.571 CB 1.476 8 residues pruned to eliminate duplicates Z: 17 7.549 1.796 0.494 0.363 0.750 0.438 CB 1.087 17 residues pruned to eliminate duplicates Z: 14 10.105 1.884 0.399 0.491 0.923 0.615 CB 1.162 14 residues pruned to eliminate duplicates 85 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 14 D: 8 E: 27 F: 21 CC for partial structure against native data = 13.16 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.614, Connect. = 0.630 for dens.mod. cycle 1 = 0.300, Contrast = 0.721, Connect. = 0.663 for dens.mod. cycle 2 = 0.300, Contrast = 0.776, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.772, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.769, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.764, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.760, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.756, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.753, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.750, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 945 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 200 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 12.443 2.211 0.554 0.883 1.000 1.000 CB 1.171 B: 7 14.503 2.084 0.731 0.865 1.000 1.000 CB 1.203 6 residues pruned to eliminate duplicates C: 24 12.456 2.070 0.523 0.476 0.870 0.522 CB 0.971 D: 6 6.519 1.980 0.482 0.603 0.800 0.600 CB 1.126 E: 6 3.546 1.847 0.315 0.778 1.000 1.000 CB 0.511 F: 7 5.020 1.839 0.069 0.650 1.000 0.667 CB 0.907 G: 26 11.628 1.984 0.366 0.424 0.880 0.600 CB 1.055 26 residues pruned to eliminate duplicates H: 9 8.469 2.102 0.209 0.323 0.875 0.500 CB 1.636 9 residues pruned to eliminate duplicates I: 9 5.778 1.856 0.206 0.463 0.750 0.250 CB 1.264 6 residues pruned to eliminate duplicates J: 12 5.404 1.866 0.254 0.317 0.909 0.364 CB 0.937 K: 27 10.424 1.945 0.423 0.349 0.885 0.423 CB 0.984 25 residues pruned to eliminate duplicates L: 10 6.285 2.032 0.364 0.596 0.778 0.444 CB 0.887 10 residues pruned to eliminate duplicates M: 7 13.063 2.040 0.789 0.673 1.000 0.833 CB 1.246 7 residues pruned to eliminate duplicates N: 8 4.679 1.520 0.909 0.350 0.857 0.571 CB 0.836 O: 12 6.828 1.872 0.240 0.364 0.909 0.364 CB 1.128 12 residues pruned to eliminate duplicates P: 24 9.512 2.074 0.324 0.324 0.826 0.435 CB 1.061 24 residues pruned to eliminate duplicates Q: 8 5.623 1.806 0.155 0.715 0.857 0.571 CB 0.979 R: 8 11.352 2.028 0.355 0.578 1.000 0.571 CB 1.449 8 residues pruned to eliminate duplicates S: 12 6.277 1.840 0.312 0.406 1.000 0.455 CB 0.866 12 residues pruned to eliminate duplicates T: 7 2.166 1.762 0.280 0.679 0.833 0.500 CB 0.399 7 residues pruned to eliminate duplicates 6 1.765 1.438 0.018 0.491 0.600 0.600 N 0.907 ? U: 6 8.431 1.958 0.565 0.450 1.000 0.800 CB 1.295 V: 7 6.196 1.888 -0.086 0.746 1.000 0.833 CB 1.176 W: 6 4.105 1.606 -0.092 0.677 1.000 1.000 CB 1.070 X: 9 5.289 1.877 0.307 0.533 0.750 0.750 CB 0.983 9 residues pruned to eliminate duplicates Y: 8 3.642 1.876 0.248 0.427 0.714 0.571 CB 0.889 6 residues pruned to eliminate duplicates Z: 10 6.911 1.719 0.347 0.560 0.889 0.556 CB 1.055 Z: 6 3.569 1.703 1.016 0.295 0.600 0.400 CB 0.975 Z: 9 8.026 1.738 0.560 0.573 1.000 0.625 CB 0.975 9 residues pruned to eliminate duplicates Z: 20 9.719 1.798 0.458 0.429 0.842 0.526 CB 1.086 9 residues pruned to eliminate duplicates Z: 6 9.718 2.066 0.278 0.828 1.000 1.000 CB 1.240 6 residues pruned to eliminate duplicates Z: 6 2.179 1.424 0.325 0.629 0.600 0.600 CB 0.763 Z: 24 12.976 2.012 0.503 0.372 0.870 0.435 CB 1.180 25 residues pruned to eliminate duplicates 7 1.426 1.482 0.459 0.356 0.667 0.333 CB 0.472 ? Z: 14 5.679 1.720 0.232 0.319 0.769 0.385 O 1.180 10 residues pruned to eliminate duplicates Z: 7 3.664 1.823 0.064 0.491 0.667 0.500 CB 1.167 Z: 6 3.375 1.245 0.705 0.698 0.800 0.800 CB 0.741 Z: 10 7.286 1.662 0.376 0.597 0.778 0.556 CB 1.245 Z: 13 5.945 1.774 0.358 0.522 0.750 0.417 CB 0.930 Z: 13 13.604 1.848 0.509 0.556 0.917 0.500 N 1.456 12 residues pruned to eliminate duplicates Z: 8 6.887 1.794 0.552 0.450 0.714 0.429 CB 1.378 3 residues pruned to eliminate duplicates Z: 9 2.587 1.336 0.469 0.295 0.625 0.500 O 0.938 6 1.225 1.283 0.107 0.295 0.800 0.400 CB 0.607 ? Z: 14 7.296 1.665 0.251 0.456 0.846 0.308 CB 1.201 17 residues pruned to eliminate duplicates Z: 6 3.516 1.667 0.081 0.556 1.000 0.800 CB 0.826 6 residues pruned to eliminate duplicates Z: 9 4.450 1.778 0.236 0.395 0.875 0.500 CB 0.914 Using tripeptides from previous cycle as seeds Z: 6 5.015 1.397 0.820 0.440 1.000 0.600 N 0.939 6 residues pruned to eliminate duplicates Z: 6 4.214 1.737 0.116 0.446 1.000 0.600 CB 1.028 7 1.456 1.471 0.494 0.540 1.000 0.667 CB 0.260 ? Z: 7 5.721 1.733 0.606 0.394 0.833 0.667 N 1.126 Z: 6 4.171 1.712 0.398 0.384 1.000 0.600 N 0.881 6 residues pruned to eliminate duplicates Z: 6 5.910 1.771 0.208 0.469 0.800 0.600 N 1.593 6 residues pruned to eliminate duplicates Z: 26 9.230 2.029 0.286 0.418 0.840 0.520 CB 0.917 26 residues pruned to eliminate duplicates Z: 18 9.950 2.126 0.375 0.403 0.941 0.529 CB 0.971 20 residues pruned to eliminate duplicates Z: 6 7.898 1.744 0.986 0.365 1.000 1.000 CA 1.179 Z: 7 7.274 1.962 0.165 0.797 0.833 0.500 CB 1.202 7 residues pruned to eliminate duplicates Z: 8 13.126 1.897 0.588 0.806 0.857 0.286 CB 1.470 8 residues pruned to eliminate duplicates Z: 6 9.259 2.217 0.874 0.794 0.800 0.600 CB 0.963 6 residues pruned to eliminate duplicates Z: 8 9.951 2.019 0.638 0.593 0.857 0.571 CB 1.213 8 residues pruned to eliminate duplicates Z: 15 11.674 2.017 0.538 0.514 0.857 0.500 CB 1.158 15 residues pruned to eliminate duplicates Z: 12 11.813 2.117 0.519 0.522 0.818 0.636 CB 1.324 12 residues pruned to eliminate duplicates Z: 11 9.798 2.089 0.405 0.466 0.900 0.600 CB 1.214 11 residues pruned to eliminate duplicates Z: 21 12.299 1.858 0.386 0.495 0.900 0.450 CB 1.192 29 residues pruned to eliminate duplicates Z: 6 6.327 1.957 0.446 0.338 1.000 0.600 CB 1.194 6 residues pruned to eliminate duplicates Z: 17 13.937 2.036 0.355 0.562 0.938 0.562 CB 1.268 17 residues pruned to eliminate duplicates Z: 19 13.576 1.926 0.396 0.530 0.944 0.500 CB 1.224 19 residues pruned to eliminate duplicates Z: 6 3.926 1.471 0.284 0.460 1.000 0.400 CA 0.969 6 residues pruned to eliminate duplicates Z: 8 9.641 1.909 0.189 0.665 1.000 0.571 CB 1.379 8 residues pruned to eliminate duplicates Z: 8 2.822 1.645 0.026 0.285 0.714 0.000 CB 1.127 81 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 16 D: 7 E: 25 F: 17 CC for partial structure against native data = 11.72 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.608, Connect. = 0.625 for dens.mod. cycle 1 = 0.300, Contrast = 0.722, Connect. = 0.658 for dens.mod. cycle 2 = 0.300, Contrast = 0.775, Connect. = 0.693 for dens.mod. cycle 3 = 0.300, Contrast = 0.771, Connect. = 0.699 for dens.mod. cycle 4 = 0.300, Contrast = 0.768, Connect. = 0.706 for dens.mod. cycle 5 = 0.300, Contrast = 0.762, Connect. = 0.708 for dens.mod. cycle 6 = 0.300, Contrast = 0.758, Connect. = 0.711 for dens.mod. cycle 7 = 0.300, Contrast = 0.753, Connect. = 0.713 for dens.mod. cycle 8 = 0.300, Contrast = 0.750, Connect. = 0.715 for dens.mod. cycle 9 = 0.300, Contrast = 0.747, Connect. = 0.717 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 979 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 197 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.731 2.020 0.235 0.420 0.833 0.500 CB 1.651 B: 6 12.692 2.204 0.107 0.835 1.000 1.000 CB 1.742 C: 6 3.573 2.041 -0.394 0.875 1.000 1.000 CB 0.940 D: 8 5.929 1.958 0.138 0.368 1.000 0.571 CB 1.158 E: 15 10.806 2.101 0.561 0.430 0.786 0.357 CB 1.205 F: 8 5.164 1.857 0.231 0.494 0.857 0.571 CB 1.002 G: 8 2.102 1.689 0.605 0.350 0.571 0.286 CB 0.604 8 residues pruned to eliminate duplicates H: 6 9.579 1.979 0.801 0.700 1.000 0.600 CB 1.002 7 residues pruned to eliminate duplicates 6 0.924 1.398 -0.158 0.404 1.000 0.400 CB 0.388 ? I: 6 5.174 2.110 0.571 0.623 1.000 0.800 CB 0.621 6 residues pruned to eliminate duplicates J: 9 7.270 1.819 0.176 0.597 0.875 0.750 CB 1.251 K: 15 8.275 2.054 0.339 0.533 0.714 0.429 CB 1.090 13 residues pruned to eliminate duplicates L: 6 4.418 2.008 0.196 0.596 0.800 0.800 CB 0.939 M: 9 9.533 1.873 0.261 0.504 1.000 0.750 CB 1.422 5 residues pruned to eliminate duplicates N: 6 6.586 2.099 0.093 0.622 0.800 0.600 N 1.430 6 residues pruned to eliminate duplicates O: 14 14.397 2.099 0.341 0.606 1.000 0.769 CB 1.283 7 residues pruned to eliminate duplicates P: 7 3.130 1.771 0.293 0.633 1.000 0.833 CB 0.493 Q: 9 8.916 1.820 0.581 0.554 1.000 0.750 CB 1.039 9 residues pruned to eliminate duplicates R: 14 6.395 1.759 0.326 0.300 0.769 0.385 CB 1.236 11 residues pruned to eliminate duplicates S: 9 6.402 1.732 0.480 0.477 0.750 0.250 CB 1.205 9 residues pruned to eliminate duplicates T: 10 6.523 1.692 0.362 0.452 0.889 0.556 CB 1.115 10 residues pruned to eliminate duplicates U: 8 3.166 1.734 0.106 0.414 0.857 0.571 CB 0.797 V: 6 5.708 1.894 0.500 0.422 0.800 0.600 CB 1.218 7 residues pruned to eliminate duplicates 6 1.311 1.282 -0.017 0.249 0.800 0.200 CB 0.776 ? W: 12 9.391 1.853 0.763 0.449 0.727 0.545 CB 1.255 12 residues pruned to eliminate duplicates X: 8 4.926 1.606 0.194 0.549 0.857 0.429 CB 1.080 Y: 9 5.954 1.687 0.549 0.587 0.875 0.625 CB 0.847 Z: 8 4.719 1.711 0.338 0.534 0.714 0.429 CB 1.055 7 1.625 1.487 -0.058 0.341 0.667 0.167 CB 0.846 ? Z: 6 10.275 1.964 1.094 0.504 0.800 0.600 CB 1.392 Z: 6 4.174 1.544 0.307 0.401 0.800 0.400 N 1.284 Z: 9 5.778 1.934 0.253 0.464 0.750 0.750 CB 1.167 6 residues pruned to eliminate duplicates 6 1.193 1.214 0.399 0.376 0.600 0.400 CB 0.597 ? Z: 13 5.524 1.949 0.259 0.538 0.750 0.583 CB 0.835 15 residues pruned to eliminate duplicates Z: 6 7.038 2.127 0.215 0.476 1.000 0.600 CB 1.249 8 residues pruned to eliminate duplicates Z: 17 11.337 2.017 0.387 0.558 0.812 0.688 CB 1.178 20 residues pruned to eliminate duplicates Z: 18 10.655 1.973 0.154 0.510 0.941 0.588 CB 1.195 17 residues pruned to eliminate duplicates Z: 6 2.236 1.459 0.236 0.347 0.600 0.400 CB 1.092 Z: 8 4.147 1.719 0.435 0.450 0.714 0.429 CB 0.936 Z: 7 2.259 1.630 0.305 0.339 0.667 0.500 CB 0.775 Z: 9 2.102 1.388 0.266 0.307 0.875 0.625 CB 0.598 Z: 7 3.013 1.560 0.163 0.460 0.667 0.333 CB 1.059 7 residues pruned to eliminate duplicates Z: 11 2.556 1.284 0.265 0.270 0.700 0.400 CB 0.924 11 residues pruned to eliminate duplicates Z: 8 2.464 1.347 0.208 0.355 0.714 0.429 CB 0.937 Z: 6 2.467 1.209 0.789 0.474 1.000 0.800 CB 0.524 Using tripeptides from previous cycle as seeds Z: 6 2.753 1.516 0.332 0.586 0.600 0.600 CB 0.936 Z: 6 4.794 1.625 0.765 0.396 1.000 0.600 CA 0.834 6 residues pruned to eliminate duplicates Z: 6 5.626 1.892 0.697 0.459 0.800 0.600 CB 1.021 Z: 7 7.711 1.798 0.921 0.222 1.000 0.333 N 1.263 11 residues pruned to eliminate duplicates 6 1.389 1.421 0.745 0.245 0.600 0.000 N 0.561 ? Z: 6 6.514 1.839 0.045 0.396 1.000 0.600 N 1.692 6 residues pruned to eliminate duplicates Z: 6 8.005 2.119 0.251 0.379 1.000 0.600 N 1.535 6 residues pruned to eliminate duplicates Z: 6 7.927 2.112 0.407 0.475 0.800 0.400 N 1.529 6 residues pruned to eliminate duplicates Z: 9 7.468 1.923 0.168 0.371 1.000 0.375 N 1.349 8 residues pruned to eliminate duplicates Z: 6 4.309 1.642 0.481 0.352 0.800 0.600 CB 1.163 6 residues pruned to eliminate duplicates Z: 8 15.642 1.878 0.670 0.775 1.000 0.714 N 1.478 7 residues pruned to eliminate duplicates Z: 7 14.984 2.009 0.721 0.784 0.833 0.667 CB 1.654 7 residues pruned to eliminate duplicates Z: 15 14.444 2.073 0.441 0.505 0.857 0.714 CB 1.500 15 residues pruned to eliminate duplicates Z: 20 10.726 1.835 0.447 0.493 0.737 0.474 CB 1.267 20 residues pruned to eliminate duplicates Z: 16 16.761 2.088 0.445 0.624 0.933 0.600 CB 1.367 18 residues pruned to eliminate duplicates Z: 10 11.527 1.991 0.635 0.538 0.889 0.444 CB 1.280 10 residues pruned to eliminate duplicates Z: 13 11.000 2.079 0.512 0.479 0.833 0.583 CB 1.239 13 residues pruned to eliminate duplicates Z: 17 13.597 1.891 0.526 0.521 0.875 0.625 CB 1.319 17 residues pruned to eliminate duplicates Z: 16 14.628 2.078 0.355 0.601 0.933 0.600 CB 1.305 16 residues pruned to eliminate duplicates Z: 10 9.023 1.782 0.668 0.419 0.889 0.333 CB 1.238 10 residues pruned to eliminate duplicates 69 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 8 D: 15 E: 16 F: 15 CC for partial structure against native data = 11.68 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.638, Connect. = 0.628 for dens.mod. cycle 1 = 0.300, Contrast = 0.755, Connect. = 0.660 for dens.mod. cycle 2 = 0.300, Contrast = 0.796, Connect. = 0.691 for dens.mod. cycle 3 = 0.300, Contrast = 0.787, Connect. = 0.699 for dens.mod. cycle 4 = 0.300, Contrast = 0.778, Connect. = 0.704 for dens.mod. cycle 5 = 0.300, Contrast = 0.769, Connect. = 0.707 for dens.mod. cycle 6 = 0.300, Contrast = 0.761, Connect. = 0.709 for dens.mod. cycle 7 = 0.300, Contrast = 0.755, Connect. = 0.712 for dens.mod. cycle 8 = 0.300, Contrast = 0.749, Connect. = 0.713 for dens.mod. cycle 9 = 0.300, Contrast = 0.745, Connect. = 0.715 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 965 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 176 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 7 1.936 1.922 0.856 0.552 0.667 0.500 CB 0.316 ? A: 13 8.941 2.094 0.332 0.474 0.667 0.500 CB 1.425 B: 10 7.249 1.995 0.458 0.538 0.778 0.333 CB 1.029 8 residues pruned to eliminate duplicates C: 12 7.073 2.096 0.289 0.368 0.818 0.545 CB 1.112 D: 6 5.104 1.828 0.749 0.649 0.800 0.800 CB 0.777 E: 6 2.227 1.684 0.198 0.300 0.800 0.600 CB 0.772 F: 6 14.142 1.843 0.720 0.809 1.000 1.000 N 1.524 G: 8 3.022 1.781 0.495 0.303 0.857 0.286 CB 0.624 H: 17 7.460 1.957 0.093 0.370 0.875 0.625 CB 1.145 13 residues pruned to eliminate duplicates I: 6 2.583 1.655 -0.336 0.634 1.000 0.600 CB 0.927 J: 6 5.891 1.785 0.844 0.789 1.000 1.000 CB 0.621 6 residues pruned to eliminate duplicates K: 11 6.049 1.680 0.151 0.479 0.900 0.600 CB 1.123 L: 13 8.239 2.064 0.575 0.560 0.667 0.417 CB 1.036 6 1.302 1.260 0.560 0.127 0.600 0.400 N 0.788 ? M: 6 2.021 1.425 0.240 0.300 0.600 0.400 CB 1.066 N: 12 5.986 1.680 0.636 0.414 0.818 0.545 CB 0.878 12 residues pruned to eliminate duplicates O: 8 5.871 1.586 0.320 0.708 0.857 0.571 CB 1.024 7 residues pruned to eliminate duplicates P: 13 13.239 2.223 0.909 0.413 0.750 0.667 N 1.315 12 residues pruned to eliminate duplicates Q: 9 2.222 1.403 0.191 0.198 0.750 0.375 CB 0.897 R: 8 5.080 1.846 0.136 0.390 1.000 0.571 CB 1.029 6 1.822 1.440 0.619 0.272 0.600 0.400 N 0.755 ? S: 11 8.681 1.787 0.556 0.386 0.900 0.400 CB 1.239 8 residues pruned to eliminate duplicates T: 6 9.415 1.947 0.520 0.721 0.800 0.800 CB 1.457 U: 7 2.994 1.669 0.217 0.364 0.667 0.500 O 1.044 V: 6 2.314 1.448 0.663 0.296 0.800 0.400 O 0.675 6 1.699 1.686 0.085 0.255 0.600 0.400 CB 0.917 ? W: 7 2.816 1.390 0.383 0.366 0.667 0.333 O 1.035 X: 6 2.877 1.360 0.575 0.380 0.800 0.800 N 0.854 Y: 6 3.008 1.149 0.472 0.604 1.000 0.600 CB 0.720 8 1.712 1.275 0.446 0.364 0.714 0.571 CB 0.569 ? Z: 8 2.087 1.022 0.352 0.467 0.857 0.429 CB 0.689 Z: 17 12.814 2.093 0.200 0.478 0.875 0.438 N 1.490 17 residues pruned to eliminate duplicates Z: 10 5.143 1.671 0.147 0.351 1.000 0.444 CB 1.051 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 8.952 1.865 0.398 0.504 1.000 0.556 CB 1.140 11 residues pruned to eliminate duplicates Z: 6 4.699 1.746 0.596 0.392 1.000 0.800 CA 0.845 5 residues pruned to eliminate duplicates Z: 6 2.183 1.626 0.539 0.397 0.400 0.200 CB 1.087 Z: 10 7.021 1.723 0.651 0.507 0.778 0.444 CB 1.050 16 residues pruned to eliminate duplicates Z: 7 3.368 1.759 0.153 0.496 0.667 0.667 CB 1.021 Z: 7 8.465 1.596 0.854 0.483 1.000 0.667 CB 1.188 9 residues pruned to eliminate duplicates Z: 7 5.407 1.570 0.275 0.516 1.000 0.500 CB 1.085 7 residues pruned to eliminate duplicates Z: 11 3.221 2.116 0.101 0.197 0.800 0.500 CB 0.784 11 residues pruned to eliminate duplicates Z: 9 7.098 2.108 0.262 0.351 0.875 0.375 CB 1.267 9 residues pruned to eliminate duplicates Z: 13 11.706 2.239 0.654 0.533 0.667 0.417 CB 1.325 30 residues pruned to eliminate duplicates Z: 7 3.104 1.514 0.546 0.272 0.667 0.000 CB 1.051 7 residues pruned to eliminate duplicates Z: 7 8.457 2.094 0.514 0.620 0.833 0.667 CB 1.167 7 residues pruned to eliminate duplicates Z: 7 13.796 2.182 0.161 0.859 1.000 0.833 CB 1.636 5 residues pruned to eliminate duplicates Z: 8 14.944 1.976 0.566 0.872 1.000 0.857 CB 1.330 7 residues pruned to eliminate duplicates Z: 7 11.720 2.160 0.046 0.831 1.000 1.000 N 1.590 7 residues pruned to eliminate duplicates Z: 7 7.697 2.210 1.079 0.083 0.833 0.500 CB 1.407 7 residues pruned to eliminate duplicates Z: 11 17.740 2.440 0.547 0.555 0.900 0.700 CB 1.566 14 residues pruned to eliminate duplicates Z: 8 5.079 1.736 0.590 0.378 0.714 0.571 N 1.109 8 residues pruned to eliminate duplicates Z: 12 12.470 2.223 0.344 0.415 0.818 0.545 CB 1.681 12 residues pruned to eliminate duplicates Z: 18 16.883 2.122 0.479 0.482 0.882 0.529 CB 1.506 11 residues pruned to eliminate duplicates Z: 7 5.682 1.717 0.365 0.509 0.833 0.667 CB 1.177 6 residues pruned to eliminate duplicates 81 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 11 D: 6 E: 7 F: 15 G: 18 H: 12 CC for partial structure against native data = 14.10 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.636, Connect. = 0.630 for dens.mod. cycle 1 = 0.300, Contrast = 0.740, Connect. = 0.663 for dens.mod. cycle 2 = 0.300, Contrast = 0.781, Connect. = 0.693 for dens.mod. cycle 3 = 0.300, Contrast = 0.770, Connect. = 0.697 for dens.mod. cycle 4 = 0.300, Contrast = 0.764, Connect. = 0.703 for dens.mod. cycle 5 = 0.300, Contrast = 0.757, Connect. = 0.707 for dens.mod. cycle 6 = 0.300, Contrast = 0.753, Connect. = 0.711 for dens.mod. cycle 7 = 0.300, Contrast = 0.749, Connect. = 0.712 for dens.mod. cycle 8 = 0.300, Contrast = 0.744, Connect. = 0.715 for dens.mod. cycle 9 = 0.300, Contrast = 0.740, Connect. = 0.716 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1013 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 175 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 8.910 1.951 0.609 0.879 1.000 1.000 CB 0.921 B: 11 5.585 2.142 0.424 0.353 0.800 0.500 CB 0.848 C: 8 9.727 2.003 0.518 0.661 0.857 0.857 CB 1.215 D: 7 12.195 2.162 0.445 0.812 1.000 0.667 CB 1.215 E: 7 8.248 1.997 0.110 0.743 0.833 0.833 CB 1.467 12 residues pruned to eliminate duplicates F: 6 2.933 2.013 0.673 0.300 0.400 0.400 N 1.217 G: 12 6.190 1.885 0.189 0.384 0.818 0.455 CB 1.151 H: 8 6.197 1.802 0.364 0.592 0.857 0.714 CB 1.017 I: 6 5.990 1.923 0.363 0.461 0.800 0.600 N 1.330 6 residues pruned to eliminate duplicates J: 7 6.343 1.859 0.053 0.577 1.000 0.667 CB 1.229 K: 9 5.973 1.953 0.345 0.406 0.750 0.375 CB 1.183 L: 9 4.939 1.573 0.337 0.511 1.000 0.625 CB 0.821 6 1.795 1.604 -0.193 0.352 0.600 0.400 N 1.212 ? M: 13 9.836 1.960 0.501 0.524 0.750 0.417 CB 1.257 N: 12 5.697 1.923 0.002 0.432 1.000 0.636 CB 0.957 12 residues pruned to eliminate duplicates O: 6 2.242 1.881 -0.428 0.667 1.000 0.600 CB 0.799 P: 6 5.809 2.107 0.253 0.752 0.800 0.400 N 0.983 6 residues pruned to eliminate duplicates Q: 6 2.465 1.958 0.042 0.414 0.800 0.600 CB 0.739 R: 7 6.960 1.812 0.766 0.469 0.833 0.500 N 1.099 S: 7 7.656 1.924 0.736 0.557 0.833 0.500 CB 1.062 13 residues pruned to eliminate duplicates 6 1.749 1.768 0.485 0.254 0.800 0.600 CB 0.494 ? T: 7 3.662 1.788 0.102 0.380 0.833 0.333 CB 1.034 7 residues pruned to eliminate duplicates U: 7 3.898 1.767 0.220 0.389 0.667 0.667 CB 1.245 V: 6 2.575 1.712 -0.155 0.525 0.800 0.600 CB 0.971 W: 7 6.146 2.052 -0.039 0.603 0.833 0.667 CB 1.384 9 residues pruned to eliminate duplicates X: 6 3.762 1.840 0.223 0.131 0.800 0.200 C 1.482 Y: 8 8.793 1.977 0.146 0.593 0.857 0.571 CB 1.566 8 residues pruned to eliminate duplicates Z: 7 4.729 1.894 0.453 0.366 0.667 0.500 N 1.215 Z: 15 6.056 1.806 0.272 0.416 0.643 0.357 CB 1.196 15 residues pruned to eliminate duplicates Z: 6 7.664 1.631 0.801 0.755 1.000 1.000 CB 0.929 Z: 8 2.535 1.274 0.067 0.410 0.714 0.571 N 1.085 Z: 7 5.733 1.808 0.484 0.282 0.833 0.333 CB 1.338 7 residues pruned to eliminate duplicates Z: 8 8.792 1.916 0.108 0.642 1.000 0.571 CB 1.370 8 residues pruned to eliminate duplicates Z: 9 3.172 1.563 0.530 0.207 0.625 0.250 CB 1.061 9 residues pruned to eliminate duplicates 6 1.642 1.333 0.468 0.621 0.800 0.600 CB 0.419 ? Z: 8 5.637 1.639 0.415 0.604 0.857 0.571 CB 0.971 Z: 14 5.767 1.849 0.528 0.452 0.692 0.615 CB 0.859 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.804 1.394 0.494 0.445 1.000 0.800 CB 0.865 Z: 6 6.782 1.738 0.339 0.366 1.000 0.200 N 1.505 7 residues pruned to eliminate duplicates Z: 12 7.265 1.651 0.581 0.578 0.818 0.455 CB 0.951 7 residues pruned to eliminate duplicates Z: 7 7.124 1.738 0.548 0.570 0.833 0.500 CB 1.212 7 residues pruned to eliminate duplicates Z: 8 6.798 1.630 0.585 0.573 0.857 0.714 N 1.081 8 residues pruned to eliminate duplicates Z: 7 9.483 1.987 0.806 0.435 0.833 0.333 N 1.384 6 residues pruned to eliminate duplicates Z: 6 5.364 1.810 0.681 0.404 0.800 0.600 N 1.089 6 residues pruned to eliminate duplicates Z: 8 9.989 1.848 0.528 0.551 0.857 0.714 N 1.484 8 residues pruned to eliminate duplicates Z: 8 11.793 1.824 0.862 0.478 1.000 0.571 CB 1.342 7 residues pruned to eliminate duplicates Z: 7 6.982 1.803 0.549 0.402 1.000 0.500 CB 1.131 6 residues pruned to eliminate duplicates Z: 7 11.367 2.088 0.500 0.786 0.833 0.667 CB 1.384 8 residues pruned to eliminate duplicates Z: 8 17.700 2.213 0.737 0.787 0.857 0.714 CA 1.577 7 residues pruned to eliminate duplicates Z: 7 13.355 2.178 0.265 0.860 1.000 1.000 N 1.456 7 residues pruned to eliminate duplicates Z: 9 9.907 2.069 0.169 0.628 0.875 0.500 CA 1.467 9 residues pruned to eliminate duplicates Z: 17 15.784 2.120 0.501 0.562 0.875 0.438 CB 1.334 28 residues pruned to eliminate duplicates Z: 6 6.240 1.927 0.183 0.337 1.000 0.800 CB 1.462 6 residues pruned to eliminate duplicates Z: 10 8.322 1.995 0.196 0.381 1.000 0.444 CB 1.319 10 residues pruned to eliminate duplicates Z: 15 18.076 2.189 0.549 0.518 0.929 0.714 CB 1.507 15 residues pruned to eliminate duplicates Z: 8 6.738 1.992 -0.031 0.537 0.857 0.429 CB 1.484 8 residues pruned to eliminate duplicates Z: 15 13.895 2.195 0.298 0.555 0.857 0.714 CB 1.440 15 residues pruned to eliminate duplicates Z: 17 11.445 2.111 0.262 0.528 0.812 0.625 CB 1.285 17 residues pruned to eliminate duplicates Z: 11 6.069 1.785 0.265 0.436 0.700 0.400 CB 1.298 11 residues pruned to eliminate duplicates Z: 18 16.806 2.074 0.540 0.501 0.824 0.529 CB 1.548 18 residues pruned to eliminate duplicates Z: 12 7.612 1.789 0.603 0.396 0.727 0.455 CB 1.228 12 residues pruned to eliminate duplicates Z: 8 4.905 1.880 0.553 0.388 0.714 0.429 CB 1.001 8 residues pruned to eliminate duplicates Z: 6 3.534 1.582 0.576 0.295 0.800 0.200 N 0.996 6 residues pruned to eliminate duplicates Z: 6 3.511 1.719 0.458 0.416 0.600 0.200 CB 1.140 6 residues pruned to eliminate duplicates Z: 8 8.638 1.923 0.535 0.488 0.857 0.286 CB 1.307 8 residues pruned to eliminate duplicates Z: 12 7.856 1.587 0.120 0.568 0.909 0.636 CB 1.372 12 residues pruned to eliminate duplicates Z: 13 8.105 1.747 0.169 0.512 0.833 0.500 CB 1.359 11 residues pruned to eliminate duplicates Z: 6 2.422 1.312 0.486 0.206 0.800 0.000 N 0.983 5 residues pruned to eliminate duplicates 73 residues left after pruning, divided into chains as follows: A: 13 B: 8 C: 6 D: 8 E: 6 F: 19 G: 13 CC for partial structure against native data = 13.09 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.660, Connect. = 0.626 for dens.mod. cycle 1 = 0.300, Contrast = 0.762, Connect. = 0.659 for dens.mod. cycle 2 = 0.300, Contrast = 0.800, Connect. = 0.689 for dens.mod. cycle 3 = 0.300, Contrast = 0.784, Connect. = 0.699 for dens.mod. cycle 4 = 0.300, Contrast = 0.774, Connect. = 0.705 for dens.mod. cycle 5 = 0.300, Contrast = 0.765, Connect. = 0.708 for dens.mod. cycle 6 = 0.300, Contrast = 0.758, Connect. = 0.711 for dens.mod. cycle 7 = 0.300, Contrast = 0.751, Connect. = 0.713 for dens.mod. cycle 8 = 0.300, Contrast = 0.745, Connect. = 0.715 for dens.mod. cycle 9 = 0.300, Contrast = 0.739, Connect. = 0.717 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 985 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 155 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 15.125 2.594 0.288 0.762 1.000 0.800 CB 1.604 B: 6 7.229 2.190 -0.169 0.824 1.000 0.800 CB 1.343 C: 8 8.469 2.001 0.338 0.501 1.000 0.714 CB 1.194 D: 9 6.199 1.966 0.469 0.363 0.750 0.500 CB 1.173 E: 6 3.906 1.928 0.220 0.359 0.600 0.400 CA 1.441 F: 7 7.518 1.643 0.532 0.500 1.000 0.667 N 1.220 G: 7 4.306 2.064 -0.080 0.414 0.833 0.500 CB 1.216 7 residues pruned to eliminate duplicates H: 6 5.448 2.036 0.239 0.664 1.000 0.800 CB 0.830 5 residues pruned to eliminate duplicates I: 8 17.743 2.023 0.778 0.806 1.000 0.857 CB 1.427 7 residues pruned to eliminate duplicates J: 7 9.483 2.077 0.432 0.650 1.000 0.833 CB 1.132 K: 9 7.751 2.086 0.429 0.490 0.875 0.500 CB 1.061 9 residues pruned to eliminate duplicates L: 10 7.442 1.775 0.388 0.716 0.889 0.556 CB 0.931 M: 6 4.593 1.776 0.545 0.450 0.800 0.800 N 0.985 N: 12 4.735 1.753 0.449 0.323 0.545 0.273 CB 1.253 11 residues pruned to eliminate duplicates O: 7 4.168 2.004 0.231 0.351 0.667 0.333 CB 1.216 P: 6 3.273 1.406 0.280 0.682 0.800 0.600 CA 0.860 Q: 8 2.253 1.339 0.380 0.398 0.857 0.286 N 0.599 R: 11 3.974 1.651 0.211 0.380 0.700 0.500 CB 1.021 S: 6 7.161 1.526 1.021 0.513 0.800 0.600 CB 1.281 T: 8 7.063 1.456 0.600 0.841 0.857 0.714 CB 0.997 6 0.158 1.555 0.626 0.544 0.800 0.600 CB 0.033 ? U: 8 3.304 1.830 0.073 0.371 1.000 0.429 CB 0.731 8 residues pruned to eliminate duplicates V: 6 5.246 1.715 0.742 0.538 0.800 0.800 CB 0.945 W: 6 5.361 1.857 0.162 0.490 1.000 0.800 CB 1.122 X: 8 6.378 1.803 0.658 0.479 0.714 0.571 CB 1.153 8 residues pruned to eliminate duplicates Y: 6 5.349 1.987 1.222 0.175 0.800 0.400 CB 1.004 Z: 6 3.125 1.235 0.247 0.583 0.800 0.600 CB 1.048 6 1.421 1.485 0.452 0.151 1.000 0.600 CB 0.453 ? Z: 9 5.321 1.887 0.567 0.448 0.875 0.375 CB 0.767 9 residues pruned to eliminate duplicates Z: 7 5.698 1.839 0.230 0.404 0.833 0.667 CB 1.364 Using tripeptides from previous cycle as seeds Z: 6 4.749 1.752 0.262 0.377 0.800 0.400 CB 1.369 Z: 6 4.199 1.626 0.374 0.376 0.800 0.600 N 1.199 6 residues pruned to eliminate duplicates Z: 11 8.278 1.663 0.333 0.542 0.900 0.600 CB 1.259 11 residues pruned to eliminate duplicates Z: 7 8.137 1.701 0.601 0.495 1.000 1.000 N 1.225 6 residues pruned to eliminate duplicates Z: 6 3.959 1.653 0.265 0.843 0.800 0.800 CB 0.788 6 residues pruned to eliminate duplicates Z: 7 4.740 1.761 0.654 0.427 0.833 0.333 CB 0.860 5 residues pruned to eliminate duplicates Z: 7 6.730 1.894 0.521 0.687 0.833 0.500 CB 0.964 8 residues pruned to eliminate duplicates Z: 7 12.637 2.243 0.457 0.757 1.000 1.000 CB 1.255 7 residues pruned to eliminate duplicates Z: 7 19.070 2.566 0.845 0.619 1.000 0.833 CB 1.470 7 residues pruned to eliminate duplicates Z: 8 18.597 2.568 0.478 0.553 1.000 0.857 CB 1.759 8 residues pruned to eliminate duplicates Z: 8 8.510 2.139 0.792 0.692 0.857 0.286 CB 0.821 8 residues pruned to eliminate duplicates Z: 8 12.391 2.265 0.797 0.463 1.000 0.571 CB 1.195 7 residues pruned to eliminate duplicates Z: 11 12.178 1.997 0.444 0.683 1.000 0.700 CB 1.129 8 residues pruned to eliminate duplicates Z: 7 4.935 1.706 0.234 0.309 1.000 0.500 N 1.183 Z: 7 8.659 1.953 0.349 0.523 0.833 0.667 N 1.573 7 residues pruned to eliminate duplicates Z: 6 4.776 1.645 0.171 0.386 1.000 0.600 O 1.251 6 residues pruned to eliminate duplicates Z: 6 5.857 1.631 0.484 0.411 1.000 0.600 CA 1.188 10 residues pruned to eliminate duplicates 61 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 7 D: 11 E: 11 F: 7 G: 10 CC for partial structure against native data = 8.93 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.651, Connect. = 0.613 for dens.mod. cycle 1 = 0.300, Contrast = 0.763, Connect. = 0.646 for dens.mod. cycle 2 = 0.300, Contrast = 0.790, Connect. = 0.681 for dens.mod. cycle 3 = 0.300, Contrast = 0.779, Connect. = 0.691 for dens.mod. cycle 4 = 0.300, Contrast = 0.768, Connect. = 0.698 for dens.mod. cycle 5 = 0.300, Contrast = 0.760, Connect. = 0.702 for dens.mod. cycle 6 = 0.300, Contrast = 0.753, Connect. = 0.706 for dens.mod. cycle 7 = 0.300, Contrast = 0.745, Connect. = 0.708 for dens.mod. cycle 8 = 0.300, Contrast = 0.740, Connect. = 0.711 for dens.mod. cycle 9 = 0.300, Contrast = 0.736, Connect. = 0.713 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 998 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 149 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 9.497 2.083 0.720 0.593 0.800 0.600 CB 1.356 B: 9 4.366 1.767 0.307 0.333 0.750 0.625 CB 1.070 C: 8 8.798 1.965 0.376 0.651 0.857 0.714 CB 1.246 D: 8 5.621 1.747 0.165 0.533 1.000 0.571 CB 1.011 E: 6 3.699 1.896 0.443 0.430 0.600 0.600 CB 1.083 F: 15 6.901 1.913 0.182 0.501 0.786 0.500 CB 1.037 G: 6 4.268 1.803 0.552 0.335 1.000 0.400 CA 0.817 6 residues pruned to eliminate duplicates H: 6 10.494 2.327 -0.011 0.809 1.000 0.800 CB 1.558 I: 9 10.096 1.954 0.475 0.566 1.000 0.500 CB 1.162 J: 6 3.566 1.590 0.617 0.391 0.800 0.600 CB 0.871 K: 6 2.758 1.453 -0.255 0.590 1.000 0.600 N 1.045 L: 8 4.969 1.646 0.474 0.370 0.714 0.429 O 1.245 M: 9 7.714 1.854 0.385 0.742 0.875 0.750 CB 0.978 8 residues pruned to eliminate duplicates N: 8 5.331 1.432 0.244 0.734 0.857 0.571 CA 1.069 O: 7 6.576 1.984 0.237 0.515 0.833 0.833 CB 1.294 9 residues pruned to eliminate duplicates P: 8 5.368 1.757 0.453 0.374 0.714 0.429 CB 1.273 Q: 8 3.233 1.679 0.415 0.293 0.714 0.286 N 0.907 R: 6 9.280 2.298 0.141 0.569 1.000 0.600 CB 1.480 7 residues pruned to eliminate duplicates S: 7 6.569 1.905 -0.032 0.654 1.000 0.833 CB 1.260 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds T: 6 2.237 1.386 0.621 0.601 1.000 1.000 CA 0.404 U: 11 10.643 2.048 0.350 0.715 0.900 0.600 CB 1.114 14 residues pruned to eliminate duplicates V: 7 3.995 1.901 0.270 0.595 0.833 0.333 CB 0.741 7 residues pruned to eliminate duplicates W: 6 2.193 2.009 0.337 0.422 0.400 0.200 CB 0.990 6 residues pruned to eliminate duplicates X: 8 7.262 2.043 0.540 0.537 0.714 0.429 CB 1.177 8 residues pruned to eliminate duplicates Y: 11 7.670 1.933 0.187 0.677 0.800 0.600 CB 1.123 11 residues pruned to eliminate duplicates Z: 6 3.049 1.728 -0.192 0.828 1.000 0.600 CB 0.735 6 residues pruned to eliminate duplicates Z: 8 7.074 2.069 0.705 0.496 0.714 0.143 CB 1.066 8 residues pruned to eliminate duplicates Z: 6 6.120 2.120 0.781 0.605 0.600 0.400 CB 1.094 6 residues pruned to eliminate duplicates Z: 6 5.988 1.972 0.317 0.429 0.800 0.200 N 1.386 Z: 6 16.129 1.987 0.877 0.621 1.000 0.800 C 1.726 5 residues pruned to eliminate duplicates Z: 6 9.499 2.023 0.325 0.760 0.800 0.600 CB 1.573 6 residues pruned to eliminate duplicates Z: 7 3.454 1.836 -0.050 0.461 0.833 0.333 CB 1.010 Z: 11 8.392 1.928 0.710 0.574 0.800 0.700 CB 0.937 18 residues pruned to eliminate duplicates Z: 12 14.051 2.184 0.315 0.487 1.000 0.455 N 1.494 22 residues pruned to eliminate duplicates Z: 6 5.119 1.619 0.351 0.455 1.000 0.800 N 1.095 6 residues pruned to eliminate duplicates Z: 13 3.468 1.441 0.270 0.205 0.833 0.500 CB 0.931 Z: 6 3.341 1.493 0.459 0.348 0.800 0.800 CB 1.012 5 residues pruned to eliminate duplicates 52 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 12 D: 13 E: 10 CC for partial structure against native data = 10.34 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.663, Connect. = 0.620 for dens.mod. cycle 1 = 0.300, Contrast = 0.772, Connect. = 0.655 for dens.mod. cycle 2 = 0.300, Contrast = 0.801, Connect. = 0.687 for dens.mod. cycle 3 = 0.300, Contrast = 0.783, Connect. = 0.695 for dens.mod. cycle 4 = 0.300, Contrast = 0.770, Connect. = 0.701 for dens.mod. cycle 5 = 0.300, Contrast = 0.761, Connect. = 0.705 for dens.mod. cycle 6 = 0.300, Contrast = 0.753, Connect. = 0.707 for dens.mod. cycle 7 = 0.300, Contrast = 0.746, Connect. = 0.711 for dens.mod. cycle 8 = 0.300, Contrast = 0.739, Connect. = 0.713 for dens.mod. cycle 9 = 0.300, Contrast = 0.733, Connect. = 0.714 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1002 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 149 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.979 2.140 0.261 0.796 1.000 0.667 CB 0.814 B: 7 6.810 1.678 0.840 0.439 0.833 0.500 CB 1.151 C: 6 7.996 2.123 0.644 0.742 0.800 0.800 CB 1.031 7 residues pruned to eliminate duplicates D: 6 4.053 1.751 0.281 0.588 0.800 0.600 CB 0.928 E: 6 3.675 2.110 -0.236 0.496 0.800 0.600 CB 1.280 F: 9 6.456 1.961 0.211 0.536 0.875 0.500 CB 1.060 G: 8 7.502 1.753 0.189 0.610 1.000 0.857 CB 1.226 H: 7 5.869 2.118 0.069 0.497 0.833 0.667 CB 1.274 I: 7 6.290 2.209 0.190 0.529 0.833 0.667 CB 1.139 13 residues pruned to eliminate duplicates J: 6 4.273 1.550 0.230 0.477 0.800 0.400 O 1.284 K: 7 5.219 1.754 0.505 0.400 0.667 0.667 N 1.345 L: 7 3.977 1.990 -0.115 0.367 0.833 0.500 CB 1.276 6 residues pruned to eliminate duplicates M: 12 8.342 1.912 0.705 0.622 0.727 0.545 CB 0.946 N: 7 5.242 1.930 0.640 0.242 0.833 0.333 N 1.094 7 residues pruned to eliminate duplicates O: 8 9.004 1.900 0.269 0.565 1.000 0.714 N 1.326 6 residues pruned to eliminate duplicates P: 9 8.961 1.907 0.051 0.719 0.875 0.875 CB 1.482 8 residues pruned to eliminate duplicates Q: 7 4.307 2.028 0.078 0.683 0.833 0.500 CB 0.816 6 1.490 1.219 0.131 0.520 0.800 0.600 CB 0.592 ? R: 8 5.774 1.749 0.495 0.459 1.000 0.571 CB 0.871 S: 11 6.705 1.920 0.046 0.723 0.900 0.400 CB 0.958 11 residues pruned to eliminate duplicates T: 12 7.134 1.879 0.607 0.349 0.636 0.273 CB 1.318 U: 7 3.356 1.403 0.701 0.312 0.667 0.333 CB 1.061 V: 6 3.102 1.353 0.590 0.419 0.800 0.400 CB 0.876 W: 9 2.758 1.693 0.887 0.312 0.625 0.625 CB 0.602 X: 6 4.473 1.817 0.905 0.108 0.800 0.600 CB 1.189 6 residues pruned to eliminate duplicates 7 1.822 1.519 0.091 0.145 0.667 0.333 CB 1.044 ? Y: 10 2.270 1.565 0.890 0.238 0.667 0.444 CB 0.520 Z: 7 3.809 1.505 1.195 0.364 0.500 0.333 N 1.090 Using tripeptides from previous cycle as seeds Z: 7 3.523 1.735 0.314 0.247 0.833 0.667 CB 1.014 Z: 7 2.936 1.648 -0.144 0.420 0.833 0.833 CA 1.108 7 residues pruned to eliminate duplicates Z: 9 6.991 1.941 0.134 0.509 1.000 0.625 CB 1.113 23 residues pruned to eliminate duplicates 7 1.743 1.593 0.241 0.244 0.667 0.333 CA 0.726 ? Z: 10 9.294 1.994 0.223 0.696 0.778 0.667 CB 1.366 12 residues pruned to eliminate duplicates Z: 9 7.986 1.802 0.474 0.517 0.875 0.250 CB 1.195 9 residues pruned to eliminate duplicates Z: 10 8.537 2.056 0.392 0.691 0.667 0.444 CB 1.252 10 residues pruned to eliminate duplicates Z: 11 8.738 2.024 0.775 0.497 0.600 0.500 CB 1.286 11 residues pruned to eliminate duplicates Z: 8 8.888 2.079 0.738 0.422 0.714 0.000 N 1.412 8 residues pruned to eliminate duplicates Z: 8 12.845 2.197 0.697 0.596 0.857 0.571 CB 1.386 7 residues pruned to eliminate duplicates Z: 11 15.791 2.139 0.823 0.645 0.900 0.400 CB 1.243 10 residues pruned to eliminate duplicates Z: 13 9.812 1.963 0.505 0.714 0.750 0.500 CB 1.053 13 residues pruned to eliminate duplicates Z: 8 6.030 2.012 0.835 0.452 0.571 0.429 N 1.135 8 residues pruned to eliminate duplicates Z: 7 11.881 2.412 0.313 0.574 0.833 0.667 CB 1.712 6 residues pruned to eliminate duplicates Z: 6 18.018 2.245 0.428 0.880 1.000 1.000 CB 1.821 7 residues pruned to eliminate duplicates Z: 7 8.629 2.209 0.581 0.639 0.833 0.667 CB 1.062 7 residues pruned to eliminate duplicates Z: 6 4.786 1.928 0.859 0.258 0.800 0.400 N 0.984 5 residues pruned to eliminate duplicates Z: 9 5.357 2.034 0.213 0.597 1.000 0.625 CB 0.700 8 residues pruned to eliminate duplicates Z: 6 3.211 1.944 -0.066 0.261 0.800 0.200 N 1.300 3 residues pruned to eliminate duplicates 55 residues left after pruning, divided into chains as follows: A: 11 B: 10 C: 12 D: 11 E: 11 CC for partial structure against native data = 10.61 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.669, Connect. = 0.617 for dens.mod. cycle 1 = 0.300, Contrast = 0.782, Connect. = 0.655 for dens.mod. cycle 2 = 0.300, Contrast = 0.805, Connect. = 0.686 for dens.mod. cycle 3 = 0.300, Contrast = 0.787, Connect. = 0.693 for dens.mod. cycle 4 = 0.300, Contrast = 0.772, Connect. = 0.698 for dens.mod. cycle 5 = 0.300, Contrast = 0.760, Connect. = 0.703 for dens.mod. cycle 6 = 0.300, Contrast = 0.750, Connect. = 0.706 for dens.mod. cycle 7 = 0.300, Contrast = 0.742, Connect. = 0.709 for dens.mod. cycle 8 = 0.300, Contrast = 0.735, Connect. = 0.711 for dens.mod. cycle 9 = 0.300, Contrast = 0.728, Connect. = 0.714 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 975 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 151 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.809 2.228 0.437 0.605 1.000 0.833 CB 0.901 B: 6 16.318 2.169 0.459 0.854 1.000 0.400 CA 1.703 7 residues pruned to eliminate duplicates C: 6 7.104 2.358 0.086 0.470 0.800 0.400 CB 1.599 D: 6 14.286 2.324 0.409 0.799 1.000 0.800 CB 1.502 6 residues pruned to eliminate duplicates E: 11 14.527 2.358 0.548 0.634 0.800 0.300 CB 1.387 6 residues pruned to eliminate duplicates F: 9 10.517 2.155 0.361 0.363 0.875 0.500 N 1.679 G: 8 3.871 1.801 0.051 0.599 0.857 0.571 CB 0.820 H: 6 6.917 2.374 0.409 0.593 0.800 0.600 CB 1.058 6 residues pruned to eliminate duplicates I: 7 3.455 1.651 0.146 0.814 1.000 0.667 CB 0.567 J: 12 13.974 2.116 0.339 0.697 0.909 0.545 CB 1.366 12 residues pruned to eliminate duplicates K: 10 6.746 1.876 0.409 0.506 0.778 0.333 CB 1.087 L: 6 3.079 1.567 0.198 0.289 0.800 0.600 O 1.162 M: 10 4.477 1.856 0.156 0.356 0.556 0.333 CA 1.463 N: 6 16.508 2.223 0.495 0.845 1.000 1.000 CB 1.652 6 residues pruned to eliminate duplicates O: 10 2.684 1.821 0.217 0.179 0.556 0.333 CB 1.070 9 residues pruned to eliminate duplicates P: 7 5.539 1.686 0.662 0.580 1.000 0.667 CB 0.747 Q: 9 6.619 1.971 0.191 0.530 0.875 0.500 CB 1.106 9 residues pruned to eliminate duplicates R: 11 5.968 1.603 0.450 0.560 0.900 0.700 CB 0.851 S: 7 6.723 1.489 0.811 0.666 0.833 0.667 N 1.047 15 residues pruned to eliminate duplicates T: 6 3.123 1.666 0.677 0.367 0.600 0.400 CB 0.961 U: 6 10.758 2.065 1.024 0.292 1.000 1.000 CA 1.454 5 residues pruned to eliminate duplicates V: 8 8.115 1.859 0.379 0.641 0.857 0.429 O 1.223 W: 8 12.111 2.249 0.561 0.530 0.857 0.714 CB 1.477 8 residues pruned to eliminate duplicates X: 8 5.457 1.976 0.590 0.404 0.714 0.571 N 1.016 Y: 8 3.275 1.811 0.661 0.281 0.571 0.286 CB 0.921 Z: 9 4.893 2.016 -0.064 0.444 0.750 0.250 CB 1.295 Z: 6 6.361 2.202 0.519 0.297 0.800 0.400 N 1.334 Z: 6 4.181 1.681 0.805 0.400 0.800 0.400 N 0.856 7 1.927 1.339 0.258 0.295 0.667 0.333 N 0.881 ? 6 1.733 1.229 0.323 0.287 0.600 0.600 N 1.009 ? 6 1.684 1.653 0.210 0.616 0.800 0.800 CB 0.422 ? Z: 6 4.401 1.726 0.751 0.772 0.800 0.600 CB 0.640 Using tripeptides from previous cycle as seeds Z: 7 7.231 1.821 0.381 0.560 1.000 0.667 CB 1.108 Z: 7 8.149 2.293 0.438 0.595 0.667 0.167 N 1.382 7 residues pruned to eliminate duplicates Z: 6 7.620 2.581 0.226 0.521 0.600 0.200 CB 1.758 6 residues pruned to eliminate duplicates Z: 7 7.442 2.378 0.165 0.456 0.833 0.000 CB 1.377 7 residues pruned to eliminate duplicates Z: 18 12.486 1.890 0.564 0.425 0.824 0.176 CB 1.345 26 residues pruned to eliminate duplicates Z: 13 13.493 2.110 0.524 0.629 0.917 0.750 CB 1.170 13 residues pruned to eliminate duplicates Z: 13 11.264 2.302 0.459 0.511 0.750 0.333 CB 1.277 13 residues pruned to eliminate duplicates Z: 11 16.931 2.487 0.689 0.617 0.800 0.400 CB 1.426 11 residues pruned to eliminate duplicates Z: 7 10.060 2.044 1.012 0.606 0.667 0.500 CB 1.355 Z: 12 22.723 2.139 1.124 0.691 0.909 0.455 CB 1.393 19 residues pruned to eliminate duplicates Z: 13 21.629 2.227 0.751 0.687 0.917 0.583 CB 1.472 13 residues pruned to eliminate duplicates Z: 6 14.838 2.384 0.489 0.779 0.800 0.600 CA 1.827 10 residues pruned to eliminate duplicates Z: 7 19.368 1.932 1.028 0.801 1.000 0.833 CA 1.551 7 residues pruned to eliminate duplicates Z: 7 9.759 2.402 0.223 0.571 0.833 0.667 CB 1.520 7 residues pruned to eliminate duplicates Z: 9 8.994 2.340 0.116 0.559 0.875 0.625 CB 1.315 9 residues pruned to eliminate duplicates Z: 11 11.650 2.282 0.248 0.431 1.000 0.600 CB 1.389 11 residues pruned to eliminate duplicates Z: 11 11.393 2.301 0.110 0.502 0.900 0.500 CB 1.564 11 residues pruned to eliminate duplicates Z: 11 12.902 2.323 0.281 0.420 0.900 0.500 CB 1.657 13 residues pruned to eliminate duplicates Z: 6 2.857 1.165 0.471 0.470 1.000 0.200 O 0.769 Z: 6 5.535 1.478 0.791 0.367 1.000 0.600 CB 1.078 Z: 6 5.775 1.784 0.769 0.307 1.000 0.600 CB 1.014 6 residues pruned to eliminate duplicates 47 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 13 D: 11 E: 6 CC for partial structure against native data = 10.97 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.685, Connect. = 0.621 for dens.mod. cycle 1 = 0.300, Contrast = 0.799, Connect. = 0.659 for dens.mod. cycle 2 = 0.300, Contrast = 0.820, Connect. = 0.689 for dens.mod. cycle 3 = 0.300, Contrast = 0.795, Connect. = 0.697 for dens.mod. cycle 4 = 0.300, Contrast = 0.777, Connect. = 0.702 for dens.mod. cycle 5 = 0.300, Contrast = 0.761, Connect. = 0.704 for dens.mod. cycle 6 = 0.300, Contrast = 0.750, Connect. = 0.706 for dens.mod. cycle 7 = 0.300, Contrast = 0.740, Connect. = 0.708 for dens.mod. cycle 8 = 0.300, Contrast = 0.733, Connect. = 0.709 for dens.mod. cycle 9 = 0.300, Contrast = 0.727, Connect. = 0.711 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1019 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 152 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 13.876 2.159 0.872 0.841 0.833 0.667 CB 1.255 B: 6 17.165 2.483 0.684 0.790 1.000 0.400 CB 1.423 6 residues pruned to eliminate duplicates C: 7 12.152 2.433 0.724 0.559 0.667 0.667 CA 1.676 7 residues pruned to eliminate duplicates D: 6 28.330 2.412 1.047 0.862 1.000 1.000 CA 1.885 E: 11 19.948 2.491 0.380 0.553 1.000 0.600 CB 1.742 17 residues pruned to eliminate duplicates F: 6 6.576 1.824 0.580 0.542 1.000 0.600 CB 0.980 G: 13 6.362 1.813 0.951 0.325 0.833 0.417 CB 0.755 H: 8 2.957 1.563 0.983 0.471 0.571 0.286 CB 0.650 I: 12 14.346 2.013 0.660 0.660 0.818 0.455 N 1.363 J: 8 7.295 1.824 0.301 0.870 1.000 0.857 CB 0.848 K: 8 18.327 1.746 1.063 0.780 1.000 0.857 CB 1.503 14 residues pruned to eliminate duplicates L: 7 9.535 2.304 0.318 0.563 0.833 0.500 CB 1.447 8 residues pruned to eliminate duplicates M: 8 4.503 1.645 0.265 0.450 0.714 0.571 CB 1.205 8 residues pruned to eliminate duplicates 6 1.647 1.645 0.114 0.314 0.600 0.600 CB 0.823 ? N: 6 4.513 1.734 0.188 0.461 1.000 0.200 CB 1.019 O: 13 23.351 2.126 0.683 0.739 0.917 0.583 N 1.658 12 residues pruned to eliminate duplicates P: 6 22.155 2.411 0.905 0.874 1.000 1.000 CB 1.570 6 residues pruned to eliminate duplicates 7 1.539 1.591 0.021 0.250 0.667 0.500 CB 0.774 ? Q: 6 3.525 1.867 0.550 0.148 0.800 0.200 CB 1.051 R: 9 13.548 2.251 0.471 0.604 0.875 0.750 CB 1.497 8 residues pruned to eliminate duplicates S: 8 5.572 1.768 0.987 0.305 0.714 0.429 N 1.043 8 residues pruned to eliminate duplicates T: 9 6.034 1.910 0.484 0.415 0.625 0.375 N 1.315 U: 6 3.269 1.326 1.019 0.817 0.800 0.600 O 0.519 V: 7 2.322 1.477 0.131 0.439 0.500 0.500 CB 1.209 W: 6 4.228 1.272 0.295 0.733 1.000 0.800 C 0.931 X: 7 2.838 1.564 0.275 0.358 0.667 0.333 CB 1.015 Y: 6 6.071 1.556 0.582 0.467 1.000 0.600 CB 1.141 6 residues pruned to eliminate duplicates Z: 6 5.914 1.645 0.574 0.525 0.800 0.600 N 1.246 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 2.770 2.088 0.555 0.134 0.833 0.167 CB 0.659 Z: 6 5.958 1.820 0.376 0.572 1.000 0.600 CB 0.992 Z: 14 18.521 2.057 0.638 0.629 0.923 0.385 N 1.463 14 residues pruned to eliminate duplicates Z: 14 11.674 2.123 0.511 0.380 0.846 0.462 CB 1.355 14 residues pruned to eliminate duplicates Z: 8 6.255 2.107 0.201 0.286 1.000 0.286 N 1.188 8 residues pruned to eliminate duplicates Z: 14 14.524 2.060 0.532 0.486 0.923 0.538 CB 1.402 14 residues pruned to eliminate duplicates Z: 14 11.878 2.114 0.469 0.410 0.846 0.462 CB 1.379 14 residues pruned to eliminate duplicates Z: 10 6.254 1.971 0.770 0.450 0.778 0.333 CB 0.809 10 residues pruned to eliminate duplicates Z: 13 14.300 2.154 0.494 0.555 0.917 0.667 CB 1.326 13 residues pruned to eliminate duplicates Z: 7 7.924 2.201 0.135 0.683 0.833 0.667 CB 1.313 7 residues pruned to eliminate duplicates Z: 14 15.761 2.239 0.527 0.554 0.846 0.462 CB 1.433 14 residues pruned to eliminate duplicates Z: 6 15.413 2.417 0.730 0.547 1.000 0.400 N 1.574 6 residues pruned to eliminate duplicates Z: 11 8.719 2.215 0.431 0.492 0.600 0.200 N 1.462 11 residues pruned to eliminate duplicates Z: 6 13.012 2.803 0.114 0.647 1.000 0.800 CB 1.624 6 residues pruned to eliminate duplicates Z: 8 15.651 2.451 0.533 0.465 1.000 1.000 CB 1.631 8 residues pruned to eliminate duplicates Z: 10 15.040 2.610 0.286 0.363 0.889 0.556 N 1.945 11 residues pruned to eliminate duplicates Z: 8 9.194 2.319 -0.018 0.544 1.000 0.429 CB 1.462 8 residues pruned to eliminate duplicates Z: 12 10.012 2.446 0.105 0.296 0.818 0.636 CB 1.715 11 residues pruned to eliminate duplicates Z: 7 3.145 1.907 -0.268 0.324 0.833 0.667 O 1.338 Z: 7 7.988 1.728 0.650 0.449 0.833 0.667 CB 1.446 Z: 6 9.839 1.722 0.973 0.406 1.000 1.000 CB 1.430 6 residues pruned to eliminate duplicates Z: 6 8.524 1.414 1.285 0.625 1.000 0.400 O 1.048 7 residues pruned to eliminate duplicates 41 residues left after pruning, divided into chains as follows: A: 15 B: 7 C: 6 D: 7 E: 6 CC for partial structure against native data = 6.31 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.571, Connect. = 0.599 for dens.mod. cycle 1 = 0.300, Contrast = 0.698, Connect. = 0.650 for dens.mod. cycle 2 = 0.300, Contrast = 0.733, Connect. = 0.685 for dens.mod. cycle 3 = 0.300, Contrast = 0.727, Connect. = 0.694 for dens.mod. cycle 4 = 0.300, Contrast = 0.722, Connect. = 0.701 for dens.mod. cycle 5 = 0.300, Contrast = 0.715, Connect. = 0.705 for dens.mod. cycle 6 = 0.300, Contrast = 0.712, Connect. = 0.710 for dens.mod. cycle 7 = 0.300, Contrast = 0.708, Connect. = 0.713 for dens.mod. cycle 8 = 0.300, Contrast = 0.705, Connect. = 0.715 for dens.mod. cycle 9 = 0.300, Contrast = 0.703, Connect. = 0.716 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 989 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 149 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 8.021 2.437 0.445 0.719 0.800 0.600 CB 1.044 B: 6 22.256 2.700 0.407 0.776 1.000 0.800 CB 2.052 6 residues pruned to eliminate duplicates C: 7 21.009 2.154 0.679 0.851 1.000 0.833 CA 1.755 7 residues pruned to eliminate duplicates D: 6 8.258 2.403 0.068 0.778 1.000 0.800 CB 1.126 E: 16 12.848 2.032 0.562 0.618 0.733 0.400 N 1.275 F: 6 6.542 1.841 0.380 0.698 0.800 0.600 CA 1.202 6 residues pruned to eliminate duplicates G: 6 4.737 1.910 0.174 0.627 0.600 0.400 CA 1.396 H: 15 26.778 2.275 0.443 0.789 1.000 0.714 CB 1.691 15 residues pruned to eliminate duplicates I: 7 7.446 1.754 0.670 0.419 0.833 0.667 O 1.356 J: 15 19.499 2.205 0.349 0.720 0.929 0.286 N 1.547 15 residues pruned to eliminate duplicates K: 6 3.203 1.729 0.805 0.200 0.800 0.400 CB 0.820 L: 8 4.729 1.699 1.385 0.309 0.571 0.286 CB 0.954 M: 16 15.936 2.059 0.290 0.741 0.800 0.533 CB 1.560 16 residues pruned to eliminate duplicates N: 7 3.174 1.643 0.705 0.366 0.667 0.333 N 0.801 O: 11 8.341 2.152 0.271 0.433 0.800 0.700 CB 1.293 11 residues pruned to eliminate duplicates P: 9 12.030 2.377 0.362 0.521 0.750 0.500 CB 1.715 9 residues pruned to eliminate duplicates 7 1.821 1.367 0.722 0.083 0.500 0.167 CB 1.082 ? Q: 7 3.485 1.819 0.214 0.341 0.667 0.500 N 1.149 7 residues pruned to eliminate duplicates R: 12 9.161 1.977 0.837 0.289 0.818 0.364 N 1.178 12 residues pruned to eliminate duplicates S: 7 3.374 1.445 0.455 0.396 0.833 0.167 CB 0.877 6 1.692 1.583 -0.178 0.428 0.600 0.600 N 1.044 ? T: 7 4.676 1.894 0.539 0.450 0.500 0.333 N 1.379 U: 11 15.699 2.455 0.468 0.509 0.900 0.500 CB 1.517 11 residues pruned to eliminate duplicates V: 10 5.795 1.489 0.749 0.352 0.778 0.556 N 1.119 6 1.611 1.963 -0.161 0.291 0.600 0.400 CB 0.923 ? W: 10 4.236 1.605 0.427 0.338 0.778 0.444 CB 0.945 X: 7 4.179 1.661 0.673 0.234 0.667 0.667 O 1.254 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Y: 10 7.118 1.928 0.671 0.319 0.667 0.111 CB 1.349 5 residues pruned to eliminate duplicates Z: 14 29.555 2.244 0.820 0.715 1.000 0.538 N 1.652 27 residues pruned to eliminate duplicates Z: 15 20.758 2.255 0.615 0.568 0.857 0.429 CB 1.665 14 residues pruned to eliminate duplicates Z: 14 22.713 2.177 0.483 0.722 0.923 0.462 N 1.730 15 residues pruned to eliminate duplicates Z: 14 20.347 2.301 0.401 0.663 0.923 0.538 CB 1.631 14 residues pruned to eliminate duplicates Z: 15 22.451 2.220 0.461 0.665 1.000 0.714 CB 1.588 15 residues pruned to eliminate duplicates Z: 14 16.009 2.317 0.514 0.649 0.923 0.615 CB 1.193 14 residues pruned to eliminate duplicates Z: 15 18.057 2.226 0.428 0.599 1.000 0.571 CB 1.381 15 residues pruned to eliminate duplicates Z: 14 16.685 2.349 0.394 0.540 0.923 0.308 CB 1.472 14 residues pruned to eliminate duplicates Z: 14 21.262 2.282 0.712 0.617 0.846 0.538 CB 1.597 14 residues pruned to eliminate duplicates Z: 15 15.854 2.128 0.693 0.611 0.929 0.571 CB 1.139 15 residues pruned to eliminate duplicates Z: 17 17.906 2.192 0.587 0.548 0.812 0.250 N 1.511 17 residues pruned to eliminate duplicates Z: 17 18.749 2.151 0.442 0.614 0.938 0.375 CB 1.447 17 residues pruned to eliminate duplicates Z: 6 4.658 2.309 0.226 0.170 0.800 0.200 CB 1.372 Z: 7 5.427 1.984 0.394 0.445 1.000 0.333 CB 0.848 6 residues pruned to eliminate duplicates Z: 8 11.242 2.081 0.470 0.548 1.000 0.714 CB 1.326 7 residues pruned to eliminate duplicates Z: 7 15.386 2.301 0.808 0.711 0.833 0.833 CA 1.496 6 residues pruned to eliminate duplicates Z: 8 15.690 2.100 1.060 0.569 0.857 0.857 N 1.496 8 residues pruned to eliminate duplicates Z: 10 7.607 2.121 0.286 0.272 0.889 0.444 CB 1.354 10 residues pruned to eliminate duplicates Z: 7 15.198 2.499 0.720 0.544 0.833 0.667 CB 1.659 7 residues pruned to eliminate duplicates Z: 8 13.081 2.348 1.091 0.467 0.714 0.571 CB 1.458 8 residues pruned to eliminate duplicates Z: 8 18.464 1.795 1.318 0.670 1.000 0.571 CB 1.433 7 residues pruned to eliminate duplicates Z: 7 14.560 1.827 1.043 0.711 1.000 0.500 CB 1.315 7 residues pruned to eliminate duplicates Z: 8 7.859 1.704 0.767 0.553 0.857 0.714 CB 1.093 8 residues pruned to eliminate duplicates Z: 7 11.648 1.938 0.900 0.441 1.000 0.667 CB 1.372 7 residues pruned to eliminate duplicates 43 residues left after pruning, divided into chains as follows: A: 14 B: 6 C: 8 D: 7 E: 8 CC for partial structure against native data = 6.79 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.663, Connect. = 0.612 for dens.mod. cycle 1 = 0.300, Contrast = 0.793, Connect. = 0.654 for dens.mod. cycle 2 = 0.300, Contrast = 0.812, Connect. = 0.683 for dens.mod. cycle 3 = 0.300, Contrast = 0.793, Connect. = 0.692 for dens.mod. cycle 4 = 0.300, Contrast = 0.776, Connect. = 0.697 for dens.mod. cycle 5 = 0.300, Contrast = 0.762, Connect. = 0.701 for dens.mod. cycle 6 = 0.300, Contrast = 0.751, Connect. = 0.705 for dens.mod. cycle 7 = 0.300, Contrast = 0.742, Connect. = 0.708 for dens.mod. cycle 8 = 0.300, Contrast = 0.735, Connect. = 0.710 for dens.mod. cycle 9 = 0.300, Contrast = 0.730, Connect. = 0.712 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 978 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 154 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 15.454 2.606 0.518 0.773 0.800 0.800 CB 1.716 B: 6 19.869 2.672 0.445 0.858 1.000 0.800 CB 1.695 6 residues pruned to eliminate duplicates C: 6 5.123 2.308 0.147 0.801 1.000 1.000 CB 0.665 D: 10 6.321 1.913 0.093 0.549 0.778 0.333 CB 1.236 6 1.727 1.687 0.698 0.293 0.400 0.400 CB 0.850 ? E: 6 21.052 2.734 0.230 0.853 1.000 1.000 CB 2.069 6 residues pruned to eliminate duplicates F: 13 12.208 2.164 0.303 0.656 0.833 0.417 CB 1.297 10 residues pruned to eliminate duplicates G: 6 6.029 1.908 0.286 0.578 1.000 0.800 CB 1.020 H: 8 12.141 2.122 0.596 0.470 0.857 0.286 N 1.630 8 residues pruned to eliminate duplicates I: 6 4.757 1.825 0.442 0.505 0.800 0.400 CB 1.005 J: 15 9.089 1.939 0.406 0.393 0.714 0.500 CB 1.398 15 residues pruned to eliminate duplicates K: 10 9.585 1.836 0.473 0.558 0.889 0.667 N 1.256 L: 7 7.279 1.586 0.704 0.558 1.000 0.833 CB 1.040 M: 13 13.432 2.090 0.529 0.629 0.750 0.583 CB 1.433 12 residues pruned to eliminate duplicates N: 11 9.237 2.114 0.264 0.513 0.800 0.600 CB 1.349 11 residues pruned to eliminate duplicates O: 8 7.975 2.191 0.207 0.538 0.714 0.429 CB 1.537 8 residues pruned to eliminate duplicates P: 7 5.137 1.748 0.711 0.398 0.667 0.333 CB 1.172 Q: 6 3.189 1.710 -0.065 0.676 0.800 0.600 CB 0.949 R: 9 4.924 1.952 0.141 0.259 0.750 0.500 N 1.373 S: 7 3.939 1.436 0.310 0.221 1.000 0.333 CB 1.185 T: 8 2.943 1.905 0.412 0.214 0.571 0.286 CB 1.014 8 residues pruned to eliminate duplicates U: 6 2.642 1.424 0.141 0.427 0.800 0.600 N 0.981 V: 9 7.574 1.890 0.192 0.657 1.000 0.750 CB 1.027 W: 7 2.330 1.739 0.061 0.289 0.667 0.500 CB 0.981 7 residues pruned to eliminate duplicates X: 7 2.311 1.158 0.635 0.233 0.833 0.333 N 0.816 Y: 10 3.111 1.298 0.395 0.239 0.778 0.444 N 0.996 Using tripeptides from previous cycle as seeds Z: 17 11.283 2.125 0.579 0.357 0.688 0.312 N 1.427 16 residues pruned to eliminate duplicates Z: 13 14.766 2.104 0.370 0.670 0.917 0.417 CB 1.379 15 residues pruned to eliminate duplicates Z: 15 18.580 2.178 0.478 0.591 1.000 0.429 CB 1.414 14 residues pruned to eliminate duplicates Z: 12 17.114 2.151 0.783 0.529 0.818 0.455 CB 1.598 12 residues pruned to eliminate duplicates Z: 14 13.658 2.169 0.251 0.501 0.846 0.538 CB 1.649 14 residues pruned to eliminate duplicates Z: 11 13.177 2.434 0.197 0.601 1.000 0.600 CB 1.299 11 residues pruned to eliminate duplicates Z: 12 10.524 2.289 0.236 0.626 0.727 0.364 CB 1.369 12 residues pruned to eliminate duplicates Z: 17 9.215 2.063 0.175 0.391 0.875 0.438 CB 1.219 17 residues pruned to eliminate duplicates Z: 9 15.730 2.199 0.765 0.606 0.750 0.500 CB 1.727 9 residues pruned to eliminate duplicates Z: 15 13.960 2.137 0.494 0.579 0.929 0.214 CB 1.166 24 residues pruned to eliminate duplicates Z: 13 17.762 2.142 0.698 0.651 0.833 0.583 CB 1.469 12 residues pruned to eliminate duplicates Z: 15 19.131 2.034 0.536 0.686 0.929 0.571 CB 1.487 15 residues pruned to eliminate duplicates Z: 8 4.860 1.693 0.124 0.601 0.857 0.571 CB 1.023 6 residues pruned to eliminate duplicates Z: 6 3.732 1.826 0.159 0.421 0.800 0.600 N 1.070 6 residues pruned to eliminate duplicates Z: 7 10.518 2.137 0.300 0.588 1.000 0.833 CB 1.420 9 residues pruned to eliminate duplicates Z: 6 15.731 2.629 0.041 0.844 1.000 0.800 CB 1.914 6 residues pruned to eliminate duplicates Z: 7 8.643 2.313 0.577 0.499 0.667 0.500 N 1.453 6 residues pruned to eliminate duplicates Z: 8 17.585 2.033 0.626 0.761 1.000 0.714 CB 1.594 8 residues pruned to eliminate duplicates Z: 6 27.281 2.740 0.815 0.810 1.000 1.000 CB 1.873 6 residues pruned to eliminate duplicates Z: 8 13.128 2.186 0.509 0.738 0.714 0.714 CB 1.701 8 residues pruned to eliminate duplicates Z: 6 5.188 1.438 1.053 0.432 1.000 0.600 CB 0.843 6 residues pruned to eliminate duplicates Z: 7 3.743 1.605 1.000 0.187 0.667 0.167 CB 1.040 7 residues pruned to eliminate duplicates Z: 7 3.697 1.707 0.788 0.154 0.833 0.500 CB 0.908 7 residues pruned to eliminate duplicates Z: 7 6.226 1.622 0.895 0.373 0.833 0.500 CB 1.138 7 residues pruned to eliminate duplicates Z: 6 5.799 1.357 1.449 0.545 1.000 0.600 CB 0.747 5 residues pruned to eliminate duplicates 53 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 9 D: 22 E: 8 CC for partial structure against native data = 9.41 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.631, Connect. = 0.616 for dens.mod. cycle 1 = 0.300, Contrast = 0.747, Connect. = 0.657 for dens.mod. cycle 2 = 0.300, Contrast = 0.776, Connect. = 0.687 for dens.mod. cycle 3 = 0.300, Contrast = 0.760, Connect. = 0.693 for dens.mod. cycle 4 = 0.300, Contrast = 0.750, Connect. = 0.698 for dens.mod. cycle 5 = 0.300, Contrast = 0.739, Connect. = 0.702 for dens.mod. cycle 6 = 0.300, Contrast = 0.732, Connect. = 0.705 for dens.mod. cycle 7 = 0.300, Contrast = 0.723, Connect. = 0.708 for dens.mod. cycle 8 = 0.300, Contrast = 0.718, Connect. = 0.710 for dens.mod. cycle 9 = 0.300, Contrast = 0.712, Connect. = 0.713 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 976 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 139 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 11.109 2.535 0.413 0.837 0.800 0.800 CB 1.296 B: 6 12.474 1.972 1.255 0.490 1.000 0.600 CB 1.266 C: 16 18.384 2.010 0.305 0.742 1.000 0.667 CB 1.457 D: 6 2.101 1.573 0.355 0.523 0.800 0.400 CB 0.539 E: 14 8.851 2.123 0.366 0.533 0.769 0.308 CB 1.065 14 residues pruned to eliminate duplicates F: 8 7.323 1.976 0.292 0.837 1.000 0.714 CB 0.811 G: 13 19.798 2.046 0.792 0.673 0.833 0.500 CB 1.594 13 residues pruned to eliminate duplicates H: 14 14.064 2.054 0.545 0.634 0.692 0.538 CB 1.566 14 residues pruned to eliminate duplicates I: 6 7.192 1.753 0.455 0.600 1.000 0.600 CA 1.147 J: 12 12.214 2.244 0.505 0.463 0.818 0.636 CB 1.383 12 residues pruned to eliminate duplicates K: 6 3.217 1.423 0.773 0.548 0.600 0.400 CB 0.906 L: 6 3.504 1.579 0.082 0.453 0.800 0.800 O 1.203 M: 9 12.355 2.262 0.667 0.450 0.750 0.375 CB 1.626 9 residues pruned to eliminate duplicates N: 7 2.394 1.428 0.830 0.206 0.667 0.333 N 0.795 O: 10 20.541 2.521 0.856 0.561 0.889 0.333 CB 1.552 11 residues pruned to eliminate duplicates 8 1.859 1.910 -0.011 0.222 0.571 0.286 N 0.902 ? P: 6 2.556 1.076 0.983 0.517 1.000 0.600 CB 0.527 Q: 7 4.930 1.854 -0.111 0.762 0.833 0.833 CB 1.162 R: 12 8.464 1.781 0.686 0.620 0.818 0.545 CB 0.927 7 1.949 1.746 0.298 0.717 1.000 0.333 CB 0.288 ? S: 6 5.531 1.474 0.489 0.532 1.000 0.400 CA 1.092 T: 9 5.357 1.378 0.522 0.468 0.875 0.375 CB 1.065 U: 6 4.190 1.529 0.467 0.736 0.800 0.800 N 0.845 V: 9 3.822 1.382 0.985 0.186 0.875 0.625 CB 0.820 W: 12 10.834 2.352 0.065 0.450 0.909 0.636 CB 1.510 12 residues pruned to eliminate duplicates X: 7 6.582 1.729 0.810 0.366 0.833 0.500 C 1.190 Using tripeptides from previous cycle as seeds Y: 7 3.604 1.445 0.690 0.399 0.833 0.500 N 0.804 6 residues pruned to eliminate duplicates Z: 7 4.183 1.593 0.495 0.216 0.833 0.500 CA 1.202 Z: 8 5.937 1.457 0.602 0.427 0.857 0.429 CB 1.210 6 residues pruned to eliminate duplicates Z: 7 10.707 1.961 0.140 0.669 1.000 0.667 N 1.673 Z: 6 4.567 1.866 0.201 0.595 0.600 0.400 N 1.388 6 residues pruned to eliminate duplicates Z: 11 7.191 1.917 0.171 0.485 0.900 0.600 CB 1.142 7 residues pruned to eliminate duplicates Z: 8 6.027 1.763 0.328 0.509 0.857 0.857 N 1.125 8 residues pruned to eliminate duplicates Z: 7 3.730 1.911 0.024 0.360 0.667 0.667 CB 1.357 7 residues pruned to eliminate duplicates Z: 8 7.189 1.947 0.242 0.600 0.857 0.714 CB 1.192 8 residues pruned to eliminate duplicates Z: 8 8.740 2.294 0.359 0.502 0.714 0.714 CB 1.480 6 residues pruned to eliminate duplicates Z: 6 10.647 2.376 0.095 0.808 1.000 1.000 CB 1.400 7 residues pruned to eliminate duplicates Z: 6 15.474 2.495 0.651 0.698 1.000 0.600 CB 1.402 7 residues pruned to eliminate duplicates Z: 6 9.456 2.464 0.638 0.541 0.600 0.600 CB 1.679 6 residues pruned to eliminate duplicates Z: 17 14.025 2.152 0.600 0.423 0.750 0.438 CB 1.472 14 residues pruned to eliminate duplicates Z: 8 14.729 2.421 0.546 0.674 0.857 0.571 CB 1.479 8 residues pruned to eliminate duplicates Z: 14 12.657 2.355 0.483 0.404 0.692 0.385 CB 1.606 14 residues pruned to eliminate duplicates Z: 14 10.733 2.136 0.621 0.362 0.769 0.462 CB 1.297 14 residues pruned to eliminate duplicates Z: 14 12.956 2.222 0.372 0.338 0.846 0.385 CB 1.661 14 residues pruned to eliminate duplicates Z: 12 12.639 2.379 0.556 0.347 0.909 0.182 CB 1.337 12 residues pruned to eliminate duplicates Z: 12 17.245 2.451 0.356 0.548 0.909 0.455 CB 1.641 12 residues pruned to eliminate duplicates Z: 12 12.888 2.272 0.271 0.422 0.909 0.364 CB 1.605 12 residues pruned to eliminate duplicates Z: 13 9.805 2.239 0.515 0.361 0.750 0.333 CB 1.292 13 residues pruned to eliminate duplicates Z: 15 15.100 2.285 0.712 0.502 0.857 0.286 CB 1.201 15 residues pruned to eliminate duplicates Z: 15 12.599 2.203 0.380 0.488 0.786 0.571 CB 1.427 15 residues pruned to eliminate duplicates Z: 13 17.503 2.349 0.514 0.594 0.833 0.583 CB 1.559 13 residues pruned to eliminate duplicates Z: 14 23.988 2.313 0.776 0.654 0.923 0.462 CB 1.520 15 residues pruned to eliminate duplicates Z: 15 20.681 2.183 0.611 0.589 0.929 0.500 CB 1.554 15 residues pruned to eliminate duplicates Z: 6 9.646 1.891 0.835 0.363 1.000 0.400 CB 1.441 11 residues pruned to eliminate duplicates Z: 6 7.740 1.905 0.572 0.369 1.000 0.800 CB 1.330 6 residues pruned to eliminate duplicates Z: 8 12.350 1.496 1.199 0.642 1.000 0.429 CB 1.242 7 residues pruned to eliminate duplicates Z: 8 10.988 1.468 1.092 0.665 1.000 0.429 CB 1.162 8 residues pruned to eliminate duplicates 57 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 11 D: 23 E: 8 CC for partial structure against native data = 8.89 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.657, Connect. = 0.616 for dens.mod. cycle 1 = 0.300, Contrast = 0.773, Connect. = 0.656 for dens.mod. cycle 2 = 0.300, Contrast = 0.794, Connect. = 0.682 for dens.mod. cycle 3 = 0.300, Contrast = 0.775, Connect. = 0.691 for dens.mod. cycle 4 = 0.300, Contrast = 0.760, Connect. = 0.695 for dens.mod. cycle 5 = 0.300, Contrast = 0.746, Connect. = 0.701 for dens.mod. cycle 6 = 0.300, Contrast = 0.738, Connect. = 0.704 for dens.mod. cycle 7 = 0.300, Contrast = 0.728, Connect. = 0.707 for dens.mod. cycle 8 = 0.300, Contrast = 0.723, Connect. = 0.710 for dens.mod. cycle 9 = 0.300, Contrast = 0.716, Connect. = 0.712 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1018 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 156 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 11.056 2.141 0.574 0.838 0.800 0.800 CB 1.371 B: 6 9.636 2.195 0.356 0.832 1.000 1.000 CB 1.087 6 residues pruned to eliminate duplicates C: 6 14.428 2.318 0.684 0.814 1.000 0.600 CB 1.257 D: 8 10.729 2.228 0.437 0.546 0.857 0.286 CB 1.412 E: 7 7.787 1.870 0.531 0.707 1.000 0.667 CB 0.920 F: 11 9.128 2.147 0.069 0.602 0.900 0.500 CB 1.267 6 residues pruned to eliminate duplicates G: 7 4.093 1.860 -0.148 0.758 1.000 0.833 CB 0.838 7 residues pruned to eliminate duplicates H: 12 15.578 2.320 0.373 0.545 0.909 0.455 CB 1.553 13 residues pruned to eliminate duplicates I: 9 6.755 2.087 0.092 0.610 0.875 0.625 CB 1.078 9 residues pruned to eliminate duplicates J: 8 8.883 2.137 0.176 0.683 0.857 0.714 CB 1.318 8 residues pruned to eliminate duplicates K: 7 5.054 1.965 0.094 0.564 0.667 0.500 CB 1.353 7 residues pruned to eliminate duplicates L: 6 7.518 2.028 0.511 0.563 0.800 0.800 CB 1.291 M: 6 5.677 2.053 -0.005 0.824 1.000 0.600 CB 0.938 N: 6 3.535 1.405 0.189 0.865 0.800 0.800 CB 0.866 O: 6 3.448 1.936 0.819 0.263 0.600 0.600 CB 0.957 P: 6 7.518 1.704 0.089 0.791 1.000 0.800 O 1.404 Q: 11 9.402 1.912 0.360 0.614 0.900 0.500 CB 1.140 R: 6 2.257 1.767 -0.016 0.613 1.000 0.400 CB 0.522 5 residues pruned to eliminate duplicates 8 1.812 1.776 0.414 0.336 0.571 0.429 CB 0.571 ? S: 6 4.288 1.518 0.128 0.607 1.000 0.600 CB 1.011 T: 8 7.620 2.382 0.042 0.563 0.714 0.429 N 1.527 8 residues pruned to eliminate duplicates U: 13 6.440 1.840 0.363 0.406 0.667 0.417 N 1.227 13 residues pruned to eliminate duplicates V: 6 2.165 1.028 0.441 0.545 0.800 0.600 O 0.782 6 1.548 1.279 1.177 0.342 0.600 0.400 N 0.492 ? W: 6 3.804 1.810 0.034 0.440 0.800 0.400 CB 1.208 X: 14 6.622 2.069 0.109 0.437 0.615 0.385 CB 1.388 14 residues pruned to eliminate duplicates Y: 11 8.635 2.279 0.402 0.325 0.700 0.100 CB 1.479 11 residues pruned to eliminate duplicates Z: 6 2.210 1.375 0.412 0.311 0.600 0.600 O 1.046 Z: 7 3.879 1.602 0.179 0.546 0.667 0.333 CB 1.203 Z: 12 8.309 2.065 0.606 0.259 0.727 0.455 N 1.370 12 residues pruned to eliminate duplicates Z: 6 2.891 1.272 0.071 0.442 1.000 0.600 O 1.007 Z: 8 2.513 1.491 0.743 0.477 0.714 0.429 N 0.523 Z: 13 2.803 1.695 0.502 0.174 0.583 0.333 CB 0.808 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.711 1.708 0.608 0.545 0.800 0.400 N 1.113 Z: 7 7.533 1.528 0.537 0.540 1.000 0.167 N 1.259 6 residues pruned to eliminate duplicates Z: 7 3.570 1.348 0.178 0.524 1.000 0.333 N 0.897 6 residues pruned to eliminate duplicates Z: 7 3.871 1.538 0.219 0.607 0.667 0.333 CB 1.143 7 residues pruned to eliminate duplicates Z: 6 4.851 1.507 0.475 0.503 0.800 0.600 CB 1.216 6 residues pruned to eliminate duplicates Z: 6 5.014 1.465 0.455 0.574 1.000 0.600 CB 0.980 6 residues pruned to eliminate duplicates Z: 6 11.210 1.893 0.649 0.559 1.000 0.600 N 1.517 13 residues pruned to eliminate duplicates Z: 6 12.230 1.911 0.524 0.669 1.000 0.600 N 1.607 6 residues pruned to eliminate duplicates Z: 6 10.768 2.223 0.212 0.730 1.000 0.400 CB 1.453 5 residues pruned to eliminate duplicates Z: 8 7.056 1.721 0.248 0.657 0.857 0.571 CB 1.252 8 residues pruned to eliminate duplicates Z: 7 9.437 2.113 0.305 0.495 1.000 0.667 CB 1.405 3 residues pruned to eliminate duplicates Z: 10 6.504 1.754 0.007 0.574 0.889 0.667 CB 1.286 10 residues pruned to eliminate duplicates Z: 7 4.711 2.010 0.329 0.476 0.667 0.667 CB 1.106 7 residues pruned to eliminate duplicates Z: 10 8.188 1.953 0.712 0.370 0.778 0.556 CB 1.206 10 residues pruned to eliminate duplicates Z: 9 5.349 1.880 0.334 0.433 0.750 0.625 CB 1.077 9 residues pruned to eliminate duplicates Z: 7 9.845 2.167 0.065 0.629 1.000 0.667 CB 1.541 18 residues pruned to eliminate duplicates Z: 7 15.422 2.149 0.744 0.776 1.000 0.833 CB 1.316 7 residues pruned to eliminate duplicates Z: 6 12.818 2.239 0.395 0.858 1.000 1.000 CB 1.352 7 residues pruned to eliminate duplicates Z: 6 14.204 2.290 0.887 0.778 1.000 0.800 CB 1.150 6 residues pruned to eliminate duplicates Z: 6 9.900 2.419 0.417 0.589 1.000 0.800 CB 1.186 6 residues pruned to eliminate duplicates Z: 15 10.348 2.256 0.616 0.281 0.571 0.357 CB 1.699 21 residues pruned to eliminate duplicates Z: 6 8.157 2.172 0.720 0.564 0.600 0.600 N 1.530 6 residues pruned to eliminate duplicates Z: 16 17.845 2.147 0.659 0.431 0.800 0.467 N 1.736 16 residues pruned to eliminate duplicates Z: 14 14.822 2.195 0.500 0.418 0.846 0.385 N 1.608 14 residues pruned to eliminate duplicates Z: 9 7.884 2.222 0.255 0.402 0.875 0.250 N 1.266 9 residues pruned to eliminate duplicates Z: 14 14.985 2.280 0.424 0.465 0.846 0.385 CB 1.568 13 residues pruned to eliminate duplicates Z: 10 14.492 2.110 0.951 0.445 0.778 0.222 CB 1.596 10 residues pruned to eliminate duplicates Z: 19 14.878 2.263 0.472 0.480 0.778 0.389 CB 1.381 19 residues pruned to eliminate duplicates Z: 12 19.312 2.208 0.755 0.570 0.818 0.364 CB 1.717 11 residues pruned to eliminate duplicates Z: 11 12.538 2.376 0.429 0.560 0.700 0.500 CB 1.574 11 residues pruned to eliminate duplicates Z: 13 17.364 2.369 0.330 0.583 0.917 0.333 CB 1.604 13 residues pruned to eliminate duplicates Z: 13 14.196 2.311 0.518 0.473 0.750 0.250 CB 1.601 13 residues pruned to eliminate duplicates Z: 12 13.761 2.375 0.632 0.555 0.636 0.455 CB 1.594 13 residues pruned to eliminate duplicates Z: 13 11.689 2.176 0.430 0.567 0.667 0.417 N 1.525 13 residues pruned to eliminate duplicates Z: 16 15.167 1.997 0.351 0.619 0.933 0.667 CB 1.390 14 residues pruned to eliminate duplicates Z: 13 14.529 2.009 0.540 0.693 0.833 0.333 CB 1.364 13 residues pruned to eliminate duplicates Z: 7 7.519 1.496 0.540 0.703 1.000 0.333 CB 1.107 Z: 6 7.383 1.687 0.758 0.609 1.000 0.600 CB 1.005 5 residues pruned to eliminate duplicates Z: 7 8.587 1.529 1.092 0.575 1.000 0.333 CB 1.019 7 residues pruned to eliminate duplicates 60 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 11 E: 21 F: 8 CC for partial structure against native data = 8.86 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.559, Connect. = 0.613 for dens.mod. cycle 1 = 0.300, Contrast = 0.674, Connect. = 0.658 for dens.mod. cycle 2 = 0.300, Contrast = 0.714, Connect. = 0.686 for dens.mod. cycle 3 = 0.300, Contrast = 0.712, Connect. = 0.693 for dens.mod. cycle 4 = 0.300, Contrast = 0.708, Connect. = 0.699 for dens.mod. cycle 5 = 0.300, Contrast = 0.705, Connect. = 0.703 for dens.mod. cycle 6 = 0.300, Contrast = 0.701, Connect. = 0.706 for dens.mod. cycle 7 = 0.300, Contrast = 0.697, Connect. = 0.707 for dens.mod. cycle 8 = 0.300, Contrast = 0.694, Connect. = 0.710 for dens.mod. cycle 9 = 0.300, Contrast = 0.690, Connect. = 0.711 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 985 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 163 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.831 2.390 0.092 0.816 1.000 0.800 CB 1.019 B: 15 19.465 2.127 0.357 0.684 0.929 0.429 CB 1.639 C: 6 6.646 2.217 -0.140 0.671 1.000 0.600 CB 1.331 D: 15 19.587 2.299 0.610 0.617 0.786 0.357 CB 1.611 16 residues pruned to eliminate duplicates E: 6 7.251 2.436 0.113 0.717 1.000 0.600 N 0.982 6 residues pruned to eliminate duplicates F: 16 23.388 2.054 0.614 0.746 0.933 0.467 CB 1.566 14 residues pruned to eliminate duplicates G: 6 5.602 2.157 0.019 0.764 1.000 0.800 CB 0.902 H: 8 8.644 2.103 0.572 0.350 0.714 0.286 N 1.627 I: 8 3.942 1.873 -0.062 0.694 1.000 0.571 CB 0.710 J: 6 5.358 1.832 0.345 0.321 1.000 0.800 CB 1.184 K: 14 20.344 2.211 0.397 0.725 0.846 0.308 N 1.762 14 residues pruned to eliminate duplicates L: 7 5.082 1.780 0.404 0.789 1.000 0.667 CB 0.644 M: 17 7.723 1.994 0.248 0.365 0.688 0.375 CB 1.305 6 residues pruned to eliminate duplicates N: 12 12.637 2.245 0.253 0.758 0.818 0.636 CB 1.315 12 residues pruned to eliminate duplicates O: 6 6.837 1.894 0.058 0.705 1.000 0.600 CB 1.266 P: 6 6.466 2.180 0.190 0.568 0.800 0.400 CB 1.305 6 residues pruned to eliminate duplicates Q: 8 4.570 1.358 0.879 0.372 0.857 0.571 N 0.905 R: 6 6.387 1.990 -0.149 0.847 1.000 0.800 N 1.253 5 residues pruned to eliminate duplicates S: 9 11.918 2.067 0.267 0.548 1.000 0.625 CB 1.536 5 residues pruned to eliminate duplicates T: 7 2.649 1.388 0.259 0.244 1.000 0.667 N 0.832 6 1.127 1.045 0.700 0.809 0.800 0.800 O 0.271 ? U: 10 7.399 2.241 0.398 0.366 0.667 0.333 CB 1.364 10 residues pruned to eliminate duplicates V: 9 3.723 1.517 0.400 0.312 0.750 0.500 CB 1.018 6 1.509 1.641 0.725 0.548 0.400 0.400 CB 0.568 ? W: 10 13.276 2.292 0.290 0.640 0.889 0.556 CB 1.477 10 residues pruned to eliminate duplicates X: 7 4.004 1.464 0.607 0.368 1.000 0.500 CB 0.800 7 1.388 1.403 0.034 0.247 0.667 0.500 N 0.785 ? Y: 6 4.673 1.521 0.538 0.554 0.800 0.800 N 1.059 Z: 17 14.596 2.184 0.610 0.361 0.812 0.375 CB 1.484 29 residues pruned to eliminate duplicates Z: 7 2.253 1.563 -0.137 0.420 0.833 0.500 CB 0.890 Z: 11 6.147 2.056 0.078 0.326 0.900 0.500 CB 1.179 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.398 1.694 0.364 0.583 1.000 0.800 CB 1.143 9 residues pruned to eliminate duplicates Z: 6 2.549 1.412 0.002 0.450 0.800 0.400 CB 1.060 4 residues pruned to eliminate duplicates Z: 6 5.235 1.778 0.296 0.241 1.000 0.600 CB 1.371 6 residues pruned to eliminate duplicates Z: 9 8.153 1.841 0.322 0.443 1.000 0.625 CB 1.256 Z: 9 6.642 1.626 0.407 0.551 0.875 0.375 N 1.116 9 residues pruned to eliminate duplicates Z: 8 7.064 1.843 0.309 0.520 0.857 0.571 CB 1.266 8 residues pruned to eliminate duplicates Z: 9 7.558 1.830 0.394 0.454 0.875 0.625 CB 1.255 9 residues pruned to eliminate duplicates Z: 9 8.626 1.887 0.248 0.490 1.000 0.625 CB 1.309 9 residues pruned to eliminate duplicates Z: 7 4.074 1.609 0.148 0.508 0.667 0.167 CB 1.340 7 residues pruned to eliminate duplicates Z: 19 8.877 1.826 0.157 0.386 0.944 0.389 CB 1.183 19 residues pruned to eliminate duplicates Z: 11 8.336 2.118 0.078 0.445 1.000 0.500 CB 1.222 11 residues pruned to eliminate duplicates Z: 11 7.520 2.190 0.125 0.471 0.900 0.700 CB 1.105 11 residues pruned to eliminate duplicates Z: 10 4.085 1.964 0.064 0.320 0.778 0.444 CB 1.021 10 residues pruned to eliminate duplicates Z: 10 10.955 2.313 0.302 0.511 0.889 0.556 CB 1.349 10 residues pruned to eliminate duplicates Z: 10 7.891 2.244 0.019 0.575 0.889 0.778 CB 1.204 10 residues pruned to eliminate duplicates Z: 11 9.353 2.179 0.332 0.450 0.900 0.600 CB 1.192 11 residues pruned to eliminate duplicates Z: 11 8.079 2.171 0.239 0.464 0.900 0.600 CB 1.095 11 residues pruned to eliminate duplicates Z: 13 7.116 1.955 0.239 0.516 0.833 0.667 CB 1.002 13 residues pruned to eliminate duplicates Z: 7 8.679 2.315 0.393 0.600 0.833 0.500 CB 1.198 7 residues pruned to eliminate duplicates Z: 7 9.729 2.365 0.369 0.522 0.833 0.667 CB 1.440 7 residues pruned to eliminate duplicates Z: 14 13.022 2.397 0.355 0.419 0.692 0.385 CB 1.747 14 residues pruned to eliminate duplicates Z: 17 14.985 2.447 0.362 0.419 0.688 0.312 N 1.780 17 residues pruned to eliminate duplicates Z: 15 12.487 2.275 0.581 0.395 0.643 0.286 N 1.614 15 residues pruned to eliminate duplicates Z: 20 19.508 2.428 0.651 0.471 0.684 0.421 CB 1.680 20 residues pruned to eliminate duplicates Z: 13 11.042 2.166 0.657 0.364 0.667 0.250 CB 1.542 13 residues pruned to eliminate duplicates Z: 20 16.044 2.390 0.511 0.441 0.684 0.368 CB 1.583 20 residues pruned to eliminate duplicates Z: 17 15.114 2.254 0.515 0.495 0.750 0.312 CB 1.483 15 residues pruned to eliminate duplicates Z: 16 19.104 2.258 0.419 0.639 0.867 0.467 CB 1.559 17 residues pruned to eliminate duplicates Z: 15 25.050 2.308 0.713 0.656 0.929 0.500 CB 1.578 29 residues pruned to eliminate duplicates Z: 16 23.224 2.168 0.920 0.668 0.867 0.333 N 1.422 16 residues pruned to eliminate duplicates Z: 22 19.289 2.301 0.504 0.504 0.857 0.286 CB 1.414 16 residues pruned to eliminate duplicates Z: 16 20.527 2.226 0.541 0.673 0.933 0.333 CB 1.411 22 residues pruned to eliminate duplicates Z: 15 28.733 2.266 0.748 0.720 0.929 0.571 CB 1.712 16 residues pruned to eliminate duplicates Z: 14 17.038 2.192 0.656 0.653 0.923 0.385 CB 1.223 14 residues pruned to eliminate duplicates Z: 13 22.531 2.442 0.649 0.680 0.833 0.500 CB 1.642 13 residues pruned to eliminate duplicates Z: 15 21.143 2.321 0.703 0.568 0.786 0.429 CB 1.703 15 residues pruned to eliminate duplicates Z: 17 17.925 2.182 0.553 0.587 0.875 0.438 CB 1.390 17 residues pruned to eliminate duplicates Z: 9 7.342 1.779 0.818 0.334 0.875 0.250 CB 1.099 Z: 7 12.419 1.892 0.709 0.662 1.000 0.333 CB 1.350 8 residues pruned to eliminate duplicates Z: 7 10.079 1.898 0.706 0.586 1.000 0.167 CB 1.171 7 residues pruned to eliminate duplicates Z: 7 10.015 1.858 0.901 0.576 1.000 0.333 CB 1.076 6 residues pruned to eliminate duplicates Z: 7 12.641 1.848 0.835 0.683 1.000 0.500 CB 1.287 9 residues pruned to eliminate duplicates 59 residues left after pruning, divided into chains as follows: A: 11 B: 9 C: 8 D: 9 E: 15 F: 7 CC for partial structure against native data = 8.42 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.609, Connect. = 0.614 for dens.mod. cycle 1 = 0.300, Contrast = 0.732, Connect. = 0.653 for dens.mod. cycle 2 = 0.300, Contrast = 0.759, Connect. = 0.681 for dens.mod. cycle 3 = 0.300, Contrast = 0.747, Connect. = 0.689 for dens.mod. cycle 4 = 0.300, Contrast = 0.737, Connect. = 0.695 for dens.mod. cycle 5 = 0.300, Contrast = 0.728, Connect. = 0.699 for dens.mod. cycle 6 = 0.300, Contrast = 0.720, Connect. = 0.702 for dens.mod. cycle 7 = 0.300, Contrast = 0.714, Connect. = 0.705 for dens.mod. cycle 8 = 0.300, Contrast = 0.710, Connect. = 0.708 for dens.mod. cycle 9 = 0.300, Contrast = 0.705, Connect. = 0.709 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 995 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 166 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.702 2.048 0.738 0.663 0.857 0.429 N 1.140 B: 12 22.652 2.417 0.765 0.647 0.818 0.455 CB 1.706 8 residues pruned to eliminate duplicates C: 6 3.502 2.073 -0.053 0.689 1.000 0.800 CB 0.671 D: 9 5.246 1.861 0.073 0.364 0.875 0.375 CB 1.228 E: 8 9.788 1.947 0.395 0.841 1.000 0.857 CB 1.015 F: 6 2.153 1.353 0.362 0.622 0.800 0.600 CB 0.582 G: 9 8.277 1.742 0.193 0.620 1.000 0.625 CA 1.258 H: 16 19.445 2.167 0.664 0.623 0.800 0.533 N 1.550 12 residues pruned to eliminate duplicates I: 16 23.682 2.214 0.604 0.703 0.867 0.533 CB 1.652 17 residues pruned to eliminate duplicates J: 16 17.285 2.161 0.177 0.767 0.933 0.667 CB 1.484 16 residues pruned to eliminate duplicates K: 7 3.545 1.748 0.732 0.373 0.500 0.500 CB 1.095 L: 10 7.416 1.664 0.432 0.797 0.889 0.667 CB 0.900 M: 6 15.644 2.145 0.367 0.804 1.000 0.800 N 1.829 8 residues pruned to eliminate duplicates N: 9 6.211 1.945 0.596 0.313 0.625 0.250 CB 1.392 9 residues pruned to eliminate duplicates O: 7 2.441 1.367 0.385 0.338 0.667 0.500 CB 0.942 P: 10 12.799 2.107 0.374 0.707 0.778 0.556 CB 1.570 10 residues pruned to eliminate duplicates Q: 6 3.311 1.580 0.252 0.323 0.800 0.600 N 1.138 R: 14 17.533 2.102 0.510 0.757 0.923 0.615 CB 1.320 14 residues pruned to eliminate duplicates S: 7 4.093 1.435 0.743 0.490 0.833 0.667 CB 0.810 T: 15 19.902 2.129 0.612 0.651 0.857 0.571 N 1.571 15 residues pruned to eliminate duplicates U: 6 5.984 1.538 0.750 0.500 1.000 0.400 C 0.995 V: 8 7.973 1.602 0.455 0.631 1.000 0.714 N 1.143 W: 7 5.746 1.587 1.325 0.360 0.833 0.333 N 0.886 X: 6 2.839 1.477 0.043 0.488 1.000 0.400 CB 0.834 Y: 16 15.234 2.218 0.501 0.637 0.733 0.267 CB 1.417 16 residues pruned to eliminate duplicates Z: 10 7.623 2.006 0.679 0.273 0.667 0.333 N 1.465 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 10.426 2.126 0.399 0.442 1.000 0.429 CB 1.407 8 residues pruned to eliminate duplicates Z: 8 10.467 2.339 0.203 0.462 1.000 0.286 CB 1.461 5 residues pruned to eliminate duplicates Z: 7 12.495 1.952 0.702 0.674 0.833 0.333 CA 1.570 9 residues pruned to eliminate duplicates Z: 7 8.752 1.892 0.193 0.793 0.833 0.500 CA 1.469 7 residues pruned to eliminate duplicates Z: 7 4.581 2.212 0.348 0.149 0.833 0.167 CB 1.160 5 residues pruned to eliminate duplicates Z: 6 3.214 1.417 0.041 0.469 1.000 0.400 O 1.005 6 residues pruned to eliminate duplicates Z: 11 3.957 1.588 0.044 0.336 0.800 0.400 CB 1.128 11 residues pruned to eliminate duplicates Z: 11 5.131 1.601 0.333 0.379 1.000 0.400 CB 0.865 10 residues pruned to eliminate duplicates Z: 7 7.509 1.703 0.423 0.526 1.000 0.333 N 1.233 Z: 7 6.505 1.660 0.363 0.491 1.000 0.167 N 1.184 7 residues pruned to eliminate duplicates Z: 6 5.896 1.505 0.527 0.752 1.000 0.800 N 0.917 5 residues pruned to eliminate duplicates Z: 6 4.688 1.642 -0.202 0.602 1.000 0.400 O 1.452 6 residues pruned to eliminate duplicates Z: 10 6.113 1.575 0.446 0.372 0.889 0.444 CB 1.155 10 residues pruned to eliminate duplicates Z: 9 10.917 2.429 0.300 0.498 0.750 0.375 CB 1.634 8 residues pruned to eliminate duplicates Z: 8 12.541 2.464 0.585 0.656 0.714 0.286 N 1.469 8 residues pruned to eliminate duplicates Z: 12 12.023 2.180 0.818 0.448 0.636 0.091 N 1.516 12 residues pruned to eliminate duplicates Z: 13 17.085 2.341 0.695 0.650 0.750 0.500 CB 1.442 13 residues pruned to eliminate duplicates Z: 17 20.747 2.235 0.610 0.572 0.875 0.500 N 1.537 17 residues pruned to eliminate duplicates Z: 14 29.998 2.361 0.935 0.654 0.923 0.385 N 1.708 16 residues pruned to eliminate duplicates Z: 16 23.503 2.259 0.740 0.616 0.867 0.467 N 1.596 15 residues pruned to eliminate duplicates Z: 15 22.802 2.285 0.638 0.624 0.929 0.357 N 1.560 15 residues pruned to eliminate duplicates Z: 15 24.117 2.267 0.700 0.651 0.857 0.500 N 1.696 15 residues pruned to eliminate duplicates Z: 15 21.638 2.295 0.471 0.651 0.857 0.429 CB 1.736 15 residues pruned to eliminate duplicates Z: 15 25.823 2.368 0.559 0.663 0.929 0.500 CB 1.732 15 residues pruned to eliminate duplicates Z: 16 28.237 2.288 0.690 0.727 0.867 0.533 CB 1.773 16 residues pruned to eliminate duplicates Z: 15 27.948 2.393 0.593 0.733 0.857 0.357 N 1.854 15 residues pruned to eliminate duplicates Z: 7 3.702 1.715 0.781 0.239 0.667 0.500 CB 1.004 55 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 9 D: 8 E: 15 F: 7 CC for partial structure against native data = 8.18 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.560, Connect. = 0.604 for dens.mod. cycle 1 = 0.300, Contrast = 0.669, Connect. = 0.651 for dens.mod. cycle 2 = 0.300, Contrast = 0.708, Connect. = 0.683 for dens.mod. cycle 3 = 0.300, Contrast = 0.704, Connect. = 0.691 for dens.mod. cycle 4 = 0.300, Contrast = 0.701, Connect. = 0.697 for dens.mod. cycle 5 = 0.300, Contrast = 0.697, Connect. = 0.700 for dens.mod. cycle 6 = 0.300, Contrast = 0.694, Connect. = 0.704 for dens.mod. cycle 7 = 0.300, Contrast = 0.691, Connect. = 0.706 for dens.mod. cycle 8 = 0.300, Contrast = 0.688, Connect. = 0.710 for dens.mod. cycle 9 = 0.300, Contrast = 0.686, Connect. = 0.711 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 985 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 170 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 10.526 2.441 -0.116 0.740 1.000 0.400 CB 1.758 B: 15 17.505 2.288 0.211 0.630 0.857 0.500 CB 1.742 C: 15 27.916 2.331 0.470 0.695 1.000 0.500 CB 1.822 15 residues pruned to eliminate duplicates D: 8 8.550 1.904 0.494 0.405 0.857 0.571 N 1.464 E: 11 9.074 2.111 0.665 0.410 0.700 0.500 CB 1.281 F: 7 12.880 2.047 0.325 0.860 1.000 0.667 N 1.426 6 residues pruned to eliminate duplicates G: 8 5.662 1.740 0.141 0.572 1.000 0.571 CB 1.006 H: 6 8.636 2.021 0.569 0.751 0.800 0.400 CB 1.217 I: 7 7.186 1.714 0.590 0.550 0.833 0.667 CB 1.230 J: 7 14.322 2.063 0.469 0.811 1.000 1.000 CA 1.472 6 residues pruned to eliminate duplicates K: 10 2.067 2.148 0.221 0.659 0.889 0.444 CB 0.255 10 residues pruned to eliminate duplicates L: 6 4.957 1.407 1.355 0.287 0.800 0.400 CA 1.062 M: 7 4.413 1.796 0.256 0.245 0.833 0.333 N 1.286 N: 7 7.711 1.741 0.547 0.659 0.833 0.833 N 1.210 O: 6 2.332 1.539 0.281 0.317 0.600 0.600 N 1.079 P: 10 7.514 2.098 0.574 0.743 0.889 0.889 CB 0.687 10 residues pruned to eliminate duplicates Q: 15 30.950 2.471 0.665 0.737 0.857 0.500 N 1.897 15 residues pruned to eliminate duplicates R: 6 7.532 1.770 0.474 0.797 1.000 0.800 CB 0.995 S: 8 8.844 1.979 0.323 0.449 0.857 0.571 CB 1.568 8 residues pruned to eliminate duplicates T: 7 2.170 1.698 0.040 0.439 0.500 0.333 N 1.069 U: 6 2.602 1.571 0.358 0.531 0.600 0.600 N 0.882 V: 7 2.759 1.638 0.289 0.333 0.667 0.500 O 0.961 6 1.975 1.536 0.172 0.295 0.600 0.400 CB 1.029 ? W: 14 17.038 2.295 0.420 0.423 0.923 0.615 N 1.701 14 residues pruned to eliminate duplicates X: 16 27.315 2.340 0.622 0.699 0.933 0.667 CB 1.660 16 residues pruned to eliminate duplicates Y: 6 4.434 1.567 1.204 0.294 0.600 0.600 O 1.206 Z: 6 2.441 1.442 0.516 0.323 0.800 0.600 CB 0.759 Z: 6 4.866 2.019 0.078 0.451 1.000 0.400 CB 1.052 Z: 7 4.763 1.397 0.508 0.500 0.833 0.167 CB 1.107 Z: 10 6.554 1.925 0.188 0.441 0.889 0.667 CB 1.142 9 residues pruned to eliminate duplicates Z: 8 5.537 1.861 0.228 0.409 0.714 0.571 CB 1.411 6 residues pruned to eliminate duplicates Z: 10 5.589 1.833 0.203 0.402 0.778 0.333 N 1.204 Z: 9 6.235 1.922 0.282 0.460 0.875 0.500 CB 1.066 9 residues pruned to eliminate duplicates Z: 7 2.961 1.217 0.071 0.842 1.000 1.000 CB 0.691 Z: 16 15.090 2.159 0.400 0.590 0.867 0.333 CB 1.364 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 8.232 2.115 0.432 0.412 0.800 0.600 N 1.667 6 residues pruned to eliminate duplicates Z: 8 5.610 1.992 0.300 0.242 0.714 0.571 CB 1.545 8 residues pruned to eliminate duplicates Z: 9 5.604 1.804 0.377 0.222 0.750 0.500 N 1.473 8 residues pruned to eliminate duplicates Z: 8 12.531 2.025 0.365 0.694 0.857 0.714 CA 1.674 Z: 9 10.281 1.889 0.250 0.777 0.875 0.625 CB 1.377 9 residues pruned to eliminate duplicates Z: 6 11.645 2.243 -0.006 0.850 1.000 0.800 N 1.731 7 residues pruned to eliminate duplicates Z: 7 8.233 2.082 -0.037 0.764 0.833 0.667 CA 1.591 6 residues pruned to eliminate duplicates Z: 7 11.523 2.055 0.123 0.850 1.000 0.667 CA 1.510 7 residues pruned to eliminate duplicates Z: 10 7.499 2.281 -0.012 0.339 0.889 0.333 CB 1.487 24 residues pruned to eliminate duplicates Z: 11 12.967 2.017 0.297 0.542 0.900 0.400 CB 1.672 11 residues pruned to eliminate duplicates Z: 6 2.644 1.569 -0.129 0.618 0.800 0.600 O 0.967 6 residues pruned to eliminate duplicates Z: 9 7.347 2.017 0.345 0.427 0.750 0.375 N 1.378 8 residues pruned to eliminate duplicates Z: 8 3.291 1.431 0.058 0.466 0.857 0.429 N 0.993 9 residues pruned to eliminate duplicates Z: 8 11.484 2.022 0.514 0.557 1.000 0.429 N 1.341 6 residues pruned to eliminate duplicates Z: 7 4.745 1.643 0.391 0.645 0.833 0.667 N 0.888 7 residues pruned to eliminate duplicates Z: 10 6.787 1.838 0.174 0.407 0.889 0.222 N 1.300 10 residues pruned to eliminate duplicates Z: 9 3.805 1.829 0.326 0.421 0.500 0.250 N 1.205 9 residues pruned to eliminate duplicates Z: 8 4.950 1.858 0.286 0.425 0.714 0.143 N 1.185 8 residues pruned to eliminate duplicates Z: 9 6.860 1.819 0.330 0.549 0.875 0.375 N 1.092 7 residues pruned to eliminate duplicates Z: 16 19.595 2.343 0.283 0.690 0.800 0.600 CB 1.766 16 residues pruned to eliminate duplicates Z: 17 24.914 2.295 0.413 0.639 1.000 0.438 N 1.687 33 residues pruned to eliminate duplicates Z: 14 20.802 2.376 0.552 0.728 0.923 0.385 N 1.380 14 residues pruned to eliminate duplicates Z: 16 27.117 2.337 0.604 0.590 0.933 0.400 N 1.836 16 residues pruned to eliminate duplicates Z: 14 18.245 2.299 0.566 0.417 0.846 0.154 N 1.812 14 residues pruned to eliminate duplicates Z: 17 15.554 2.185 0.569 0.457 0.812 0.250 N 1.459 17 residues pruned to eliminate duplicates Z: 16 10.443 2.152 0.410 0.405 0.667 0.200 CB 1.473 16 residues pruned to eliminate duplicates Z: 16 24.016 2.384 0.317 0.666 0.933 0.400 CB 1.815 16 residues pruned to eliminate duplicates Z: 16 14.281 2.145 0.634 0.569 0.800 0.267 N 1.229 16 residues pruned to eliminate duplicates Z: 16 25.815 2.337 0.504 0.641 0.933 0.467 CB 1.781 16 residues pruned to eliminate duplicates Z: 15 26.443 2.455 0.422 0.643 1.000 0.429 CB 1.772 15 residues pruned to eliminate duplicates Z: 14 28.307 2.530 0.496 0.660 0.923 0.538 CB 1.937 14 residues pruned to eliminate duplicates Z: 16 28.728 2.348 0.615 0.673 0.933 0.533 N 1.787 16 residues pruned to eliminate duplicates Z: 7 3.832 2.007 0.431 0.264 0.667 0.500 CB 1.069 Z: 6 5.965 1.938 0.696 0.665 1.000 0.800 CB 0.696 7 residues pruned to eliminate duplicates 59 residues left after pruning, divided into chains as follows: A: 9 B: 10 C: 8 D: 10 E: 15 F: 7 CC for partial structure against native data = 8.77 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.625, Connect. = 0.622 for dens.mod. cycle 1 = 0.300, Contrast = 0.731, Connect. = 0.657 for dens.mod. cycle 2 = 0.300, Contrast = 0.749, Connect. = 0.685 for dens.mod. cycle 3 = 0.300, Contrast = 0.732, Connect. = 0.692 for dens.mod. cycle 4 = 0.300, Contrast = 0.720, Connect. = 0.697 for dens.mod. cycle 5 = 0.300, Contrast = 0.710, Connect. = 0.701 for dens.mod. cycle 6 = 0.300, Contrast = 0.704, Connect. = 0.706 for dens.mod. cycle 7 = 0.300, Contrast = 0.698, Connect. = 0.708 for dens.mod. cycle 8 = 0.300, Contrast = 0.695, Connect. = 0.710 for dens.mod. cycle 9 = 0.300, Contrast = 0.692, Connect. = 0.712 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 977 peaks > 0.5 sigma used to seed fragment search Space for about 436 unique residues taking solvent into account 157 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 14.098 2.085 0.194 0.771 1.000 0.444 N 1.486 B: 9 4.137 1.453 0.715 0.368 0.625 0.500 N 1.082 C: 8 15.354 2.315 0.351 0.596 0.857 0.571 N 1.976 9 residues pruned to eliminate duplicates D: 8 5.447 1.989 0.123 0.255 0.857 0.286 N 1.423 E: 7 2.941 1.772 0.670 0.371 0.667 0.333 CB 0.699 F: 6 6.844 1.993 -0.198 0.818 1.000 1.000 CA 1.453 G: 8 7.528 1.766 0.062 0.688 1.000 0.857 CB 1.278 6 residues pruned to eliminate duplicates H: 10 2.645 1.732 0.625 0.370 0.889 0.556 CB 0.405 I: 9 2.468 1.449 -0.105 0.417 0.750 0.375 N 0.979 J: 14 22.004 2.097 0.498 0.753 0.923 0.462 N 1.680 9 residues pruned to eliminate duplicates K: 7 9.224 2.262 -0.004 0.799 1.000 0.500 N 1.287 7 residues pruned to eliminate duplicates L: 7 4.978 1.760 0.198 0.533 1.000 0.667 N 0.933 M: 11 17.783 2.504 0.254 0.546 0.900 0.400 N 1.902 11 residues pruned to eliminate duplicates N: 7 11.420 2.176 0.273 0.795 0.833 0.500 CA 1.559 7 residues pruned to eliminate duplicates O: 7 3.525 1.666 0.538 0.392 0.667 0.500 CB 0.945 P: 7 7.665 2.076 0.094 0.595 1.000 0.167 N 1.258 Q: 14 10.960 2.213 0.183 0.381 0.846 0.308 CB 1.557 14 residues pruned to eliminate duplicates R: 6 5.157 1.624 0.113 0.806 1.000 1.000 CB 0.976 S: 10 3.772 1.674 0.702 0.234 0.667 0.556 CB 0.902 9 residues pruned to eliminate duplicates T: 6 3.244 1.998 -0.048 0.473 0.600 0.600 CB 1.306 U: 8 3.584 1.771 0.391 0.291 1.000 0.286 CB 0.695 V: 8 3.685 1.223 0.441 0.731 1.000 0.429 O 0.642 W: 14 13.783 1.858 0.766 0.682 0.923 0.538 CB 1.068 12 residues pruned to eliminate duplicates 7 0.996 1.509 -0.112 0.332 0.833 0.667 CB 0.437 ? X: 15 20.593 2.211 0.531 0.688 0.857 0.500 CB 1.596 14 residues pruned to eliminate duplicates Y: 9 5.490 1.674 0.400 0.385 0.875 0.625 CB 1.071 Using tripeptides from previous cycle as seeds Z: 9 4.927 1.906 0.115 0.222 0.750 0.500 N 1.514 7 residues pruned to eliminate duplicates Z: 6 8.497 2.066 -0.008 0.731 1.000 0.600 CA 1.506 6 residues pruned to eliminate duplicates Z: 6 15.581 2.055 0.627 0.806 1.000 0.400 CB 1.596 8 residues pruned to eliminate duplicates Z: 8 8.694 1.798 0.316 0.772 1.000 0.714 CA 1.092 8 residues pruned to eliminate duplicates Z: 10 5.586 1.992 0.347 0.358 0.778 0.333 CB 1.040 10 residues pruned to eliminate duplicates Z: 9 10.202 2.191 0.282 0.381 0.875 0.500 CB 1.666 5 residues pruned to eliminate duplicates Z: 7 7.819 2.143 0.128 0.615 1.000 0.500 CA 1.184 7 residues pruned to eliminate duplicates Z: 10 2.277 1.750 -0.068 0.194 0.778 0.111 N 0.861 10 residues pruned to eliminate duplicates Z: 7 5.250 2.116 0.444 0.121 1.000 0.333 N 1.129 13 residues pruned to eliminate duplicates Z: 8 4.986 1.485 0.239 0.592 1.000 0.571 N 0.938 Z: 8 4.376 1.575 0.337 0.519 0.857 0.286 N 0.899 8 residues pruned to eliminate duplicates Z: 8 5.260 1.595 0.475 0.553 0.857 0.286 N 0.936 8 residues pruned to eliminate duplicates Z: 7 5.060 1.528 0.111 0.602 0.833 0.667 N 1.325 7 residues pruned to eliminate duplicates Z: 7 4.796 1.685 0.091 0.697 0.833 0.500 N 1.067 7 residues pruned to eliminate duplicates Z: 6 5.388 1.661 0.282 0.685 1.000 0.200 N 0.955 8 residues pruned to eliminate duplicates Z: 7 6.334 1.520 0.678 0.569 0.833 0.333 O 1.138 7 residues pruned to eliminate duplicates Z: 17 18.891 2.034 0.385 0.743 0.938 0.562 CB 1.438 17 residues pruned to eliminate duplicates Z: 8 11.506 2.358 0.283 0.393 0.857 0.571 CB 1.878 Z: 14 21.344 2.287 0.198 0.731 1.000 0.615 CB 1.756 14 residues pruned to eliminate duplicates Z: 12 19.269 2.390 0.342 0.598 0.909 0.273 N 1.814 29 residues pruned to eliminate duplicates Z: 14 22.317 2.219 0.439 0.663 1.000 0.538 N 1.666 14 residues pruned to eliminate duplicates Z: 10 20.256 2.354 0.503 0.595 1.000 0.333 CB 1.743 10 residues pruned to eliminate duplicates Z: 10 13.910 2.255 0.252 0.629 0.889 0.556 CB 1.636 10 residues pruned to eliminate duplicates Z: 12 15.055 2.224 0.359 0.661 0.909 0.455 CB 1.423 12 residues pruned to eliminate duplicates Z: 13 12.135 2.279 0.088 0.526 0.833 0.250 N 1.652 13 residues pruned to eliminate duplicates Z: 15 22.247 2.314 0.350 0.683 0.929 0.643 CB 1.734 15 residues pruned to eliminate duplicates Z: 15 25.747 2.282 0.648 0.688 0.929 0.500 CB 1.658 15 residues pruned to eliminate duplicates Z: 14 19.754 2.270 0.347 0.647 0.923 0.615 CB 1.692 14 residues pruned to eliminate duplicates Z: 6 3.962 1.943 0.329 0.377 0.800 0.600 CB 0.979 Z: 6 9.148 1.662 0.722 0.668 1.000 1.000 CB 1.224 6 residues pruned to eliminate duplicates 53 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 10 D: 6 E: 16 F: 6 CC for partial structure against native data = 8.20 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.644, Connect. = 0.621 for dens.mod. cycle 1 = 0.301, Contrast = 0.746, Connect. = 0.650 for dens.mod. cycle 2 = 0.302, Contrast = 0.765, Connect. = 0.684 for dens.mod. cycle 3 = 0.301, Contrast = 0.749, Connect. = 0.692 for dens.mod. cycle 4 = 0.302, Contrast = 0.739, Connect. = 0.698 for dens.mod. cycle 5 = 0.301, Contrast = 0.730, Connect. = 0.703 for dens.mod. cycle 6 = 0.302, Contrast = 0.722, Connect. = 0.706 for dens.mod. cycle 7 = 0.301, Contrast = 0.716, Connect. = 0.710 for dens.mod. cycle 8 = 0.302, Contrast = 0.711, Connect. = 0.711 for dens.mod. cycle 9 TimeTaking 115.62