null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 20:11:37 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: ./1vjn-3.0-parrot-mrncs/1vjn-3.0-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./1vjn-3.0-parrot-mrncs/1vjn-3.0-parrot-mrncs.ins Phases from ./1vjn-3.0-parrot-mrncs/1vjn-3.0-parrot-mrncs.phi Native data from ./1vjn-3.0-parrot-mrncs/1vjn-3.0-parrot-mrncs.hkl Listing output to ./1vjn-3.0-parrot-mrncs/1vjn-3.0-parrot-mrncs.lst Phases output to ./1vjn-3.0-parrot-mrncs/1vjn-3.0-parrot-mrncs.phs Poly-Ala trace output to ./1vjn-3.0-parrot-mrncs/1vjn-3.0-parrot-mrncs.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 1 Allowed origin shift code: 1 8201 Reflections read from file ./1vjn-3.0-parrot-mrncs/1vjn-3.0-parrot-mrncs.phi 8201 Reflections read from file ./1vjn-3.0-parrot-mrncs/1vjn-3.0-parrot-mrncs.hkl 8201 Unique data, highest resolution = 3.000 Angstroms Anisotropic scaling: intensities multiplied by 0.003383h^2 -0.000840k^2 -0.000893l^2 +0.002411kl +0.002452hl +0.000103hk 123 Reflections with d > 3.200 and 0 in range 3.200 > d > 3.000 added Density sharpening factor set to 0.00 Fourier grid = 64 x 64 x 64 0.000 <= z <= 1.000 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.724 = 0.300, Contrast = 0.366, Connect. = 0.637 for dens.mod. cycle 1 = 0.300, Contrast = 0.439, Connect. = 0.666 for dens.mod. cycle 2 = 0.300, Contrast = 0.529, Connect. = 0.698 for dens.mod. cycle 3 = 0.300, Contrast = 0.550, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.564, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.573, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.579, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.584, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.588, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.590, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 908 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 222 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 9.993 1.545 0.547 0.529 0.933 0.600 CB 1.124 B: 6 4.568 1.678 0.844 0.603 1.000 0.400 CB 0.599 C: 11 5.902 1.542 0.542 0.368 0.800 0.500 CB 1.131 D: 9 5.317 1.509 0.879 0.418 0.625 0.625 O 1.156 E: 6 6.021 1.546 0.529 0.592 0.800 0.600 CB 1.304 F: 8 5.319 1.510 0.065 0.620 1.000 0.714 CB 1.117 G: 7 10.000 1.557 0.749 0.783 1.000 0.667 CB 1.169 H: 30 10.030 1.496 0.387 0.439 0.862 0.517 CB 1.109 6 residues pruned to eliminate duplicates I: 14 7.124 1.494 0.621 0.399 0.846 0.538 CB 1.073 6 residues pruned to eliminate duplicates J: 6 5.084 1.364 0.826 0.669 1.000 0.600 CB 0.781 K: 7 5.403 1.643 0.517 0.314 0.833 0.333 O 1.304 L: 11 6.559 1.656 0.338 0.538 0.700 0.600 CB 1.289 M: 7 8.018 1.671 0.787 0.841 0.833 0.500 CB 0.981 N: 10 6.071 1.521 0.400 0.270 1.000 0.667 O 1.234 7 residues pruned to eliminate duplicates O: 17 5.959 1.496 0.493 0.396 0.875 0.500 CB 0.852 6 residues pruned to eliminate duplicates P: 17 10.331 1.609 0.690 0.392 0.875 0.438 CB 1.218 11 residues pruned to eliminate duplicates Q: 21 10.099 1.611 0.635 0.410 0.800 0.350 CB 1.179 13 residues pruned to eliminate duplicates R: 7 6.690 1.445 0.798 0.680 0.833 0.833 CB 1.069 S: 6 3.511 1.493 0.619 0.418 0.600 0.400 N 1.179 T: 7 4.965 1.408 0.776 0.576 0.833 0.667 CB 0.904 U: 11 7.337 1.467 0.624 0.717 0.700 0.300 N 1.143 7 residues pruned to eliminate duplicates V: 7 5.550 1.564 0.175 0.530 1.000 0.500 CB 1.197 8 residues pruned to eliminate duplicates W: 6 4.437 1.402 0.961 0.325 0.800 0.600 N 1.093 X: 6 6.122 1.694 0.173 0.698 1.000 0.800 CB 1.149 6 residues pruned to eliminate duplicates Y: 8 7.356 1.440 0.698 0.839 0.857 0.571 CB 0.991 10 residues pruned to eliminate duplicates Z: 7 4.400 1.529 0.646 0.556 0.833 0.833 CB 0.811 Z: 12 5.393 1.533 0.240 0.346 0.818 0.636 CB 1.235 12 residues pruned to eliminate duplicates Z: 7 7.892 1.552 0.774 0.800 0.833 0.667 N 1.080 Z: 13 5.524 1.608 0.296 0.260 0.750 0.417 CB 1.343 7 residues pruned to eliminate duplicates Z: 10 6.111 1.676 0.391 0.356 0.778 0.556 N 1.313 10 residues pruned to eliminate duplicates Z: 7 4.173 1.523 0.063 0.711 1.000 0.667 O 0.869 Z: 14 7.425 1.473 0.692 0.408 0.846 0.538 N 1.075 Z: 8 5.450 1.575 0.521 0.634 0.714 0.714 CB 1.061 8 residues pruned to eliminate duplicates Z: 6 3.823 1.598 0.124 0.425 0.800 0.400 N 1.285 6 residues pruned to eliminate duplicates Z: 8 5.658 1.645 0.254 0.611 0.857 0.714 CB 1.089 8 residues pruned to eliminate duplicates Z: 18 4.518 1.399 0.467 0.204 0.647 0.294 N 1.172 15 residues pruned to eliminate duplicates 6 1.822 1.461 0.299 0.300 0.600 0.600 CB 0.895 ? Z: 13 9.478 1.559 0.877 0.354 0.833 0.583 CB 1.314 13 residues pruned to eliminate duplicates Z: 7 6.170 1.485 0.537 0.465 0.833 0.667 O 1.372 7 residues pruned to eliminate duplicates Z: 8 4.003 1.567 0.622 0.329 0.714 0.571 CB 1.006 Z: 6 3.287 1.250 0.718 0.630 0.800 0.800 CB 0.757 Z: 10 5.512 1.325 0.397 0.819 0.889 0.889 O 0.846 Z: 9 5.933 1.360 0.679 0.506 0.875 0.500 CB 1.043 Z: 12 5.592 1.412 0.368 0.313 0.909 0.455 CB 1.181 Z: 6 2.609 1.595 0.169 0.865 1.000 1.000 CB 0.458 6 residues pruned to eliminate duplicates Z: 6 2.814 1.256 0.369 0.471 0.800 0.600 N 0.941 Z: 6 8.022 1.401 0.574 0.795 1.000 1.000 O 1.256 Z: 7 6.475 1.531 0.688 0.803 0.833 0.500 N 0.942 6 residues pruned to eliminate duplicates Z: 7 8.221 1.572 0.719 0.821 0.833 0.667 CB 1.128 7 residues pruned to eliminate duplicates Z: 6 3.759 1.269 0.330 0.585 1.000 0.800 N 0.918 Z: 6 2.712 1.406 0.019 0.609 0.800 0.600 CB 0.954 Z: 11 3.395 1.619 0.236 0.293 0.600 0.400 CB 1.127 Z: 8 4.745 1.324 0.445 0.613 0.714 0.714 CB 1.179 8 residues pruned to eliminate duplicates Z: 6 2.936 1.440 0.830 0.299 0.600 0.400 CB 1.039 Z: 6 4.548 1.563 -0.037 0.681 1.000 0.600 CB 1.144 6 residues pruned to eliminate duplicates 6 1.496 1.280 0.194 0.483 0.800 0.600 N 0.557 ? Z: 7 2.640 1.548 0.063 0.836 0.833 0.667 CB 0.589 7 residues pruned to eliminate duplicates Z: 12 2.920 1.478 0.015 0.251 0.818 0.273 CB 0.955 Z: 6 2.618 1.476 -0.005 0.542 0.800 0.800 CB 0.956 Z: 8 3.294 1.452 0.184 0.335 0.714 0.429 N 1.215 6 1.843 1.347 0.362 0.330 0.800 0.400 CB 0.676 ? Z: 11 10.582 1.385 0.737 0.783 1.000 0.500 N 1.084 Z: 7 4.199 1.536 0.330 0.383 0.833 0.833 O 1.141 Z: 7 2.671 1.469 0.651 0.165 0.833 0.500 N 0.811 Z: 19 6.291 1.532 0.392 0.355 0.667 0.444 N 1.220 19 residues pruned to eliminate duplicates Z: 6 8.845 1.630 0.865 0.690 0.800 0.800 O 1.367 Z: 14 5.074 1.560 0.533 0.406 0.846 0.462 CB 0.767 Z: 9 2.402 1.333 0.230 0.406 0.875 0.375 CB 0.653 9 residues pruned to eliminate duplicates Z: 7 2.559 1.547 0.233 0.099 0.833 0.333 N 1.098 Z: 11 7.471 1.535 0.488 0.526 0.800 0.700 N 1.261 11 residues pruned to eliminate duplicates Z: 11 4.641 1.423 0.247 0.466 0.900 0.700 CB 0.952 Z: 6 4.090 1.347 0.981 0.442 1.000 0.800 N 0.728 Z: 7 2.178 1.276 -0.029 0.244 1.000 0.333 N 0.966 192 residues left after pruning, divided into chains as follows: A: 7 B: 30 C: 14 D: 6 E: 11 F: 23 G: 13 H: 14 I: 19 J: 8 K: 6 L: 11 M: 7 N: 11 O: 6 P: 6 CC for partial structure against native data = 27.54 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.394, Connect. = 0.634 for dens.mod. cycle 1 = 0.300, Contrast = 0.463, Connect. = 0.662 for dens.mod. cycle 2 = 0.300, Contrast = 0.564, Connect. = 0.701 for dens.mod. cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.592, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.596, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.601, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.604, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.605, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 944 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 206 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.553 1.711 0.242 0.659 0.833 0.667 CB 1.304 B: 6 8.789 1.788 0.305 0.714 1.000 0.800 O 1.387 7 residues pruned to eliminate duplicates C: 7 3.432 1.496 0.354 0.541 0.667 0.667 CB 0.996 D: 9 5.829 1.700 0.090 0.854 1.000 0.750 CB 0.821 E: 6 6.876 1.693 0.345 0.620 1.000 0.800 CB 1.206 F: 10 3.433 1.694 0.343 0.214 0.667 0.222 CB 1.058 G: 9 2.557 1.505 0.201 0.384 0.625 0.500 CB 0.905 H: 6 3.853 1.467 0.521 0.490 0.800 0.800 N 0.975 I: 9 7.231 1.596 0.451 0.633 1.000 0.750 N 0.975 J: 6 5.462 1.590 0.379 0.695 0.800 0.600 CB 1.165 K: 10 3.222 1.627 0.174 0.331 0.889 0.667 CB 0.761 L: 9 4.855 1.702 0.529 0.228 0.625 0.500 O 1.450 M: 9 5.764 1.781 0.286 0.214 0.875 0.125 CB 1.425 N: 12 5.231 1.585 0.469 0.349 0.727 0.364 CB 1.097 O: 8 2.681 1.460 0.203 0.223 0.714 0.429 O 1.118 P: 11 5.537 1.672 0.454 0.310 0.700 0.500 CB 1.270 8 residues pruned to eliminate duplicates Q: 6 2.780 1.492 0.450 0.491 0.800 0.600 CB 0.725 R: 6 4.261 1.602 0.508 0.432 0.800 0.600 CB 1.058 S: 6 5.072 1.844 -0.184 0.588 1.000 0.800 CB 1.385 6 residues pruned to eliminate duplicates T: 6 11.532 1.683 0.752 0.835 1.000 0.800 CB 1.310 4 residues pruned to eliminate duplicates U: 6 3.433 1.422 0.121 0.470 0.800 0.600 O 1.241 V: 11 6.085 1.584 0.263 0.398 0.900 0.400 CB 1.190 6 residues pruned to eliminate duplicates W: 6 3.672 1.651 0.251 0.420 0.800 0.400 O 1.081 6 residues pruned to eliminate duplicates X: 7 8.023 1.721 0.425 0.826 1.000 0.667 CB 1.007 Y: 8 5.301 1.654 0.485 0.335 0.714 0.429 N 1.368 Z: 9 8.398 1.644 0.494 0.821 0.875 0.625 N 1.046 Z: 7 4.597 1.556 0.816 0.555 0.833 0.333 CB 0.755 Z: 7 4.323 1.822 0.343 0.417 0.667 0.167 CB 1.179 Z: 14 5.781 1.605 0.242 0.428 0.769 0.462 CB 1.126 6 residues pruned to eliminate duplicates 6 1.381 1.444 0.119 0.352 1.000 0.400 CB 0.449 ? Z: 7 5.619 1.571 0.850 0.281 0.833 0.333 CB 1.213 7 residues pruned to eliminate duplicates Z: 8 3.453 1.465 0.535 0.291 0.571 0.571 N 1.284 Z: 12 5.531 1.556 0.503 0.370 0.727 0.545 CB 1.127 Z: 9 10.456 1.654 0.506 0.857 1.000 0.625 CB 1.093 9 residues pruned to eliminate duplicates Z: 7 4.148 1.528 0.458 0.411 0.667 0.500 CB 1.252 Z: 17 11.324 1.555 0.668 0.613 0.875 0.750 CB 1.121 Z: 8 4.453 1.387 0.851 0.549 0.714 0.571 CB 0.875 7 residues pruned to eliminate duplicates Z: 8 5.421 1.478 0.563 0.416 0.857 0.429 CB 1.130 Z: 11 3.975 1.629 0.186 0.267 0.700 0.300 N 1.212 12 residues pruned to eliminate duplicates Z: 7 4.688 1.718 0.258 0.626 0.667 0.667 CB 1.180 7 residues pruned to eliminate duplicates Z: 7 3.467 1.634 -0.310 0.659 1.000 0.833 CB 1.082 7 residues pruned to eliminate duplicates Z: 8 4.035 1.384 0.587 0.291 0.857 0.286 N 1.024 Z: 9 7.344 1.644 0.622 0.601 0.750 0.625 CB 1.179 10 residues pruned to eliminate duplicates Z: 12 7.602 1.709 0.398 0.413 0.818 0.636 CB 1.285 11 residues pruned to eliminate duplicates Z: 7 4.131 1.647 0.077 0.459 0.833 0.333 CB 1.189 7 residues pruned to eliminate duplicates Z: 7 5.437 1.510 0.522 0.457 1.000 0.667 CB 1.009 Z: 6 2.507 1.417 0.826 0.270 0.600 0.400 CB 0.938 Z: 8 6.356 1.694 0.198 0.477 1.000 0.857 CB 1.212 9 residues pruned to eliminate duplicates Z: 11 7.097 1.540 0.477 0.809 0.900 0.400 CB 0.838 9 residues pruned to eliminate duplicates Z: 8 9.148 1.607 0.674 0.651 0.857 0.429 N 1.302 Z: 12 7.015 1.541 0.619 0.393 0.818 0.636 CB 1.160 Z: 6 6.253 1.536 1.010 0.408 0.800 0.600 N 1.247 Z: 7 8.320 1.684 0.432 0.882 1.000 0.833 CB 1.018 9 residues pruned to eliminate duplicates Z: 7 3.917 1.632 0.295 0.364 1.000 0.667 CB 0.876 Z: 6 3.151 1.437 0.177 0.473 0.800 0.600 CB 1.070 Z: 7 4.235 1.562 0.160 0.666 1.000 0.833 CB 0.818 Z: 6 5.933 1.510 0.498 0.482 1.000 0.800 N 1.194 8 residues pruned to eliminate duplicates 12 1.862 1.476 -0.047 0.109 0.636 0.364 CB 1.029 ? Z: 11 3.282 1.439 0.209 0.201 0.900 0.600 CB 0.945 11 residues pruned to eliminate duplicates Z: 11 8.094 1.550 0.752 0.459 0.800 0.300 O 1.227 6 1.956 1.105 0.915 0.529 0.600 0.400 CB 0.670 ? Z: 10 10.734 1.696 0.416 0.878 1.000 0.667 CB 1.081 11 residues pruned to eliminate duplicates Z: 8 6.831 1.659 0.405 0.811 1.000 0.714 CB 0.845 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.968 1.515 0.627 0.490 0.800 0.800 CA 1.138 6 residues pruned to eliminate duplicates Z: 12 5.630 1.718 0.299 0.452 0.818 0.727 CB 0.977 12 residues pruned to eliminate duplicates Z: 13 6.130 1.730 0.209 0.376 0.833 0.583 CB 1.159 13 residues pruned to eliminate duplicates Z: 6 9.501 1.801 0.440 0.632 1.000 1.000 CB 1.447 6 residues pruned to eliminate duplicates Z: 15 6.115 1.688 0.444 0.309 0.714 0.500 CB 1.160 15 residues pruned to eliminate duplicates Z: 12 8.741 1.759 0.619 0.460 0.818 0.545 CB 1.178 12 residues pruned to eliminate duplicates Z: 12 8.870 1.779 0.617 0.449 0.818 0.636 CB 1.198 12 residues pruned to eliminate duplicates Z: 7 3.118 1.745 0.233 0.347 0.667 0.500 CB 1.048 7 residues pruned to eliminate duplicates Z: 16 6.600 1.624 0.269 0.227 0.933 0.400 CB 1.219 23 residues pruned to eliminate duplicates Z: 6 4.522 1.419 0.312 0.430 1.000 0.600 CB 1.168 Z: 8 5.722 1.685 0.438 0.662 0.857 0.571 CB 0.896 4 residues pruned to eliminate duplicates 6 1.902 1.461 0.227 0.253 1.000 0.200 CB 0.630 ? Z: 6 5.813 1.584 0.484 0.417 1.000 0.600 N 1.207 13 residues pruned to eliminate duplicates Z: 7 5.623 1.675 0.473 0.475 1.000 0.833 CB 0.954 7 residues pruned to eliminate duplicates Z: 10 6.501 1.666 0.238 0.411 0.889 0.556 N 1.297 10 residues pruned to eliminate duplicates Z: 10 3.809 1.645 0.155 0.359 0.667 0.444 N 1.168 10 residues pruned to eliminate duplicates Z: 6 3.445 1.729 0.296 0.461 0.600 0.400 CB 1.193 6 residues pruned to eliminate duplicates Z: 7 4.809 1.746 0.297 0.576 0.667 0.667 CB 1.208 7 residues pruned to eliminate duplicates Z: 6 6.274 1.641 0.535 0.663 0.800 0.800 CB 1.197 19 residues pruned to eliminate duplicates Z: 8 5.265 1.724 0.352 0.463 0.714 0.429 CB 1.240 8 residues pruned to eliminate duplicates Z: 9 3.118 1.516 0.691 0.317 0.750 0.500 CB 0.702 Z: 6 3.457 1.321 0.536 0.342 1.000 0.600 CA 0.905 6 residues pruned to eliminate duplicates Z: 7 4.835 1.444 0.637 0.563 0.833 0.833 CB 0.942 9 residues pruned to eliminate duplicates Z: 10 11.245 1.658 0.513 0.803 1.000 0.667 CB 1.147 9 residues pruned to eliminate duplicates Z: 7 3.489 1.596 -0.035 0.643 0.667 0.333 O 1.214 7 residues pruned to eliminate duplicates Z: 13 4.553 1.506 0.495 0.253 0.667 0.333 N 1.162 13 residues pruned to eliminate duplicates Z: 11 10.130 1.692 0.673 0.773 0.900 0.400 CB 0.988 11 residues pruned to eliminate duplicates Z: 11 8.794 1.668 0.756 0.765 0.700 0.700 CB 1.073 10 residues pruned to eliminate duplicates Z: 11 10.795 1.672 0.717 0.779 0.800 0.500 CB 1.162 11 residues pruned to eliminate duplicates Z: 12 9.042 1.590 0.697 0.766 0.909 0.636 CB 0.878 12 residues pruned to eliminate duplicates Z: 12 12.399 1.687 0.521 0.749 1.000 0.545 CB 1.167 12 residues pruned to eliminate duplicates Z: 6 3.296 1.587 0.390 0.137 1.000 0.200 N 1.049 13 residues pruned to eliminate duplicates Z: 6 2.516 1.299 0.396 0.430 1.000 0.800 N 0.667 Z: 6 3.238 1.331 0.824 0.202 0.800 0.400 O 1.062 4 residues pruned to eliminate duplicates Z: 6 4.845 1.420 0.742 0.339 1.000 0.600 CB 1.044 5 residues pruned to eliminate duplicates Z: 7 3.173 1.648 0.285 0.498 0.667 0.333 CB 0.919 5 residues pruned to eliminate duplicates Z: 14 7.111 1.828 0.402 0.204 0.846 0.308 CB 1.292 11 residues pruned to eliminate duplicates Z: 23 11.686 1.720 0.487 0.409 0.864 0.409 CB 1.241 14 residues pruned to eliminate duplicates Z: 7 2.952 1.346 0.338 0.520 0.833 0.167 N 0.788 7 residues pruned to eliminate duplicates Z: 22 13.468 1.773 0.604 0.400 0.857 0.429 CB 1.339 41 residues pruned to eliminate duplicates Z: 8 8.093 1.652 0.492 0.735 0.857 0.714 CB 1.172 8 residues pruned to eliminate duplicates Z: 11 8.268 1.625 0.425 0.559 0.800 0.400 O 1.333 11 residues pruned to eliminate duplicates Z: 26 11.881 1.648 0.687 0.351 0.880 0.400 CB 1.141 26 residues pruned to eliminate duplicates Z: 11 8.532 1.644 0.529 0.540 0.800 0.200 CB 1.291 11 residues pruned to eliminate duplicates Z: 8 6.212 1.606 0.580 0.601 0.714 0.571 CB 1.177 8 residues pruned to eliminate duplicates Z: 21 10.582 1.785 0.499 0.399 0.800 0.600 CB 1.229 21 residues pruned to eliminate duplicates Z: 7 5.690 1.616 0.454 0.802 0.667 0.500 CB 1.139 7 residues pruned to eliminate duplicates Z: 12 4.858 1.669 0.350 0.270 0.636 0.545 CB 1.327 11 residues pruned to eliminate duplicates Z: 6 3.287 1.481 0.411 0.230 0.800 0.400 CA 1.205 Z: 7 3.088 1.236 0.360 0.438 1.000 0.833 N 0.799 7 residues pruned to eliminate duplicates Z: 7 4.726 1.542 0.784 0.376 0.667 0.500 O 1.201 7 residues pruned to eliminate duplicates Z: 7 2.782 1.366 0.349 0.289 0.667 0.500 N 1.171 7 residues pruned to eliminate duplicates Z: 7 4.811 1.696 0.375 0.435 0.667 0.500 CB 1.351 7 residues pruned to eliminate duplicates Z: 7 5.967 1.684 0.624 0.532 0.667 0.500 CB 1.295 7 residues pruned to eliminate duplicates Z: 10 4.974 1.693 0.139 0.253 0.889 0.222 N 1.285 10 residues pruned to eliminate duplicates Z: 6 3.179 1.493 0.428 0.301 0.800 0.400 N 1.041 6 residues pruned to eliminate duplicates Z: 9 7.644 1.715 0.370 0.456 1.000 0.375 CB 1.203 9 residues pruned to eliminate duplicates Z: 7 6.766 1.645 0.769 0.359 0.833 0.500 CB 1.325 7 residues pruned to eliminate duplicates Z: 8 2.965 1.401 0.957 0.291 0.571 0.429 N 0.904 Z: 7 2.098 1.295 0.631 0.449 0.667 0.333 CB 0.641 Z: 6 2.810 1.325 0.744 0.390 1.000 0.800 CA 0.611 6 residues pruned to eliminate duplicates Z: 6 6.148 1.499 0.702 0.484 1.000 0.400 O 1.095 6 residues pruned to eliminate duplicates Z: 8 4.938 1.729 0.391 0.751 0.714 0.429 CB 0.868 8 residues pruned to eliminate duplicates Z: 6 6.725 1.674 0.544 0.829 1.000 1.000 CB 0.875 8 residues pruned to eliminate duplicates Z: 6 2.869 1.522 0.827 0.820 0.800 0.800 CB 0.437 6 residues pruned to eliminate duplicates Z: 6 5.698 1.716 0.482 0.827 1.000 0.600 CB 0.755 6 residues pruned to eliminate duplicates Z: 9 4.586 1.612 0.279 0.844 1.000 0.750 CB 0.585 9 residues pruned to eliminate duplicates Z: 6 3.241 1.641 0.335 0.798 0.800 0.600 CB 0.637 6 residues pruned to eliminate duplicates Z: 11 5.896 1.676 0.236 0.848 0.800 0.800 CB 0.835 11 residues pruned to eliminate duplicates Z: 12 9.319 1.653 0.322 0.863 1.000 0.818 CB 0.943 7 residues pruned to eliminate duplicates Z: 8 8.810 1.723 0.091 0.827 1.000 0.714 CB 1.336 15 residues pruned to eliminate duplicates Z: 7 10.280 1.809 0.513 0.820 0.833 0.667 CB 1.393 7 residues pruned to eliminate duplicates Z: 8 5.702 1.593 0.395 0.693 0.714 0.429 O 1.138 8 residues pruned to eliminate duplicates Z: 7 6.073 1.779 0.580 0.502 0.667 0.333 CB 1.321 7 residues pruned to eliminate duplicates Z: 9 2.250 1.521 0.426 0.391 0.500 0.500 N 0.823 9 residues pruned to eliminate duplicates Z: 14 9.004 1.505 0.518 0.568 0.846 0.231 N 1.210 Z: 11 7.065 1.478 0.351 0.692 0.800 0.500 N 1.173 12 residues pruned to eliminate duplicates Z: 11 8.460 1.494 0.383 0.723 0.900 0.200 O 1.177 12 residues pruned to eliminate duplicates Z: 11 10.321 1.499 0.627 0.799 0.900 0.500 N 1.145 11 residues pruned to eliminate duplicates Z: 7 5.943 1.464 0.191 0.852 1.000 0.833 N 1.030 7 residues pruned to eliminate duplicates Z: 9 4.851 1.585 0.246 0.593 0.875 0.625 CB 0.908 9 residues pruned to eliminate duplicates Z: 7 5.639 1.612 0.175 0.526 1.000 0.667 CB 1.184 7 residues pruned to eliminate duplicates Z: 15 8.235 1.613 0.732 0.407 0.714 0.286 N 1.217 12 residues pruned to eliminate duplicates Z: 9 9.128 1.515 0.236 0.832 1.000 0.750 CB 1.294 9 residues pruned to eliminate duplicates Z: 8 4.774 1.577 0.363 0.404 0.714 0.571 N 1.301 6 residues pruned to eliminate duplicates Z: 10 3.523 1.678 0.215 0.241 0.667 0.556 O 1.167 8 residues pruned to eliminate duplicates 137 residues left after pruning, divided into chains as follows: A: 7 B: 17 C: 8 D: 13 E: 16 F: 11 G: 23 H: 15 I: 8 J: 19 CC for partial structure against native data = 19.67 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.420, Connect. = 0.633 for dens.mod. cycle 1 = 0.300, Contrast = 0.491, Connect. = 0.666 for dens.mod. cycle 2 = 0.300, Contrast = 0.574, Connect. = 0.703 for dens.mod. cycle 3 = 0.300, Contrast = 0.588, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.597, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.601, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.604, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.605, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.606, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.605, Connect. = 0.725 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 473 unique residues taking solvent into account 194 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 7.179 1.705 0.489 0.341 0.900 0.500 CB 1.181 B: 7 6.368 1.730 0.535 0.408 0.833 0.333 CA 1.293 C: 8 7.361 1.601 0.612 0.440 1.000 0.571 CB 1.146 D: 8 8.914 1.837 0.247 0.497 1.000 0.429 CB 1.475 E: 15 5.394 1.744 0.269 0.412 0.643 0.643 CB 1.111 15 residues pruned to eliminate duplicates F: 7 6.999 1.913 0.307 0.355 0.833 0.500 O 1.603 G: 7 8.628 1.858 0.248 0.848 0.833 0.667 N 1.352 H: 8 5.149 1.757 0.440 0.414 0.857 0.571 CB 0.982 I: 11 7.852 1.845 0.364 0.378 0.800 0.400 CB 1.405 5 residues pruned to eliminate duplicates J: 8 6.793 1.674 0.671 0.383 0.714 0.429 CB 1.457 6 residues pruned to eliminate duplicates K: 14 8.495 1.589 0.552 0.427 0.769 0.538 N 1.339 9 residues pruned to eliminate duplicates L: 12 4.228 1.536 0.357 0.223 0.727 0.636 CB 1.164 9 residues pruned to eliminate duplicates M: 8 4.789 1.610 0.338 0.370 0.857 0.571 N 1.127 N: 6 7.094 1.822 -0.101 0.872 1.000 1.000 CB 1.411 O: 6 3.451 1.635 -0.120 0.450 1.000 0.600 N 1.129 6 residues pruned to eliminate duplicates P: 8 5.382 1.712 -0.113 0.714 1.000 1.000 N 1.104 8 residues pruned to eliminate duplicates Q: 10 9.297 1.633 0.387 0.810 0.889 0.778 CB 1.175 R: 15 8.583 1.721 0.136 0.426 0.857 0.786 CB 1.479 S: 9 4.499 1.538 -0.016 0.819 0.875 0.750 CB 0.911 7 1.786 1.656 -0.045 0.302 0.667 0.500 CB 0.862 ? T: 12 4.003 1.573 0.373 0.359 0.727 0.545 CB 0.895 U: 8 3.032 1.389 0.465 0.368 0.571 0.571 C 1.136 V: 8 13.589 1.760 0.674 0.849 1.000 0.714 CB 1.293 6 residues pruned to eliminate duplicates W: 7 2.001 1.579 0.014 0.282 0.667 0.333 CB 0.979 X: 6 4.011 1.676 0.211 0.437 0.800 0.400 N 1.179 5 residues pruned to eliminate duplicates Y: 13 4.442 1.686 0.484 0.136 0.583 0.250 CB 1.382 Z: 9 14.409 1.712 0.731 0.880 1.000 0.875 N 1.246 10 residues pruned to eliminate duplicates Z: 7 3.906 1.726 0.009 0.730 1.000 0.833 CB 0.745 Z: 7 9.933 1.853 0.305 0.828 1.000 0.833 CB 1.263 7 residues pruned to eliminate duplicates Z: 9 4.627 1.665 0.411 0.425 0.625 0.625 CB 1.205 9 residues pruned to eliminate duplicates Z: 14 6.742 1.629 0.218 0.446 0.846 0.538 CB 1.177 8 residues pruned to eliminate duplicates Z: 10 3.519 1.489 0.307 0.153 0.778 0.222 CB 1.187 Z: 7 5.203 1.775 -0.035 0.693 1.000 0.833 CB 1.040 7 residues pruned to eliminate duplicates Z: 6 3.855 1.615 0.104 0.862 0.800 0.600 CB 0.887 7 residues pruned to eliminate duplicates Z: 9 12.471 1.774 0.642 0.837 0.875 0.875 CB 1.293 8 residues pruned to eliminate duplicates Z: 12 3.438 1.519 0.137 0.339 0.636 0.455 CB 1.125 12 residues pruned to eliminate duplicates Z: 18 7.905 1.774 0.329 0.337 0.824 0.294 CB 1.180 7 residues pruned to eliminate duplicates Z: 9 4.876 1.547 0.219 0.497 1.000 0.750 N 0.917 6 1.677 1.227 0.763 0.385 0.800 0.400 N 0.490 ? Z: 6 4.150 1.585 0.473 0.460 0.800 0.600 CB 1.036 Z: 10 3.084 1.541 -0.004 0.246 0.778 0.667 CB 1.153 Z: 7 5.515 1.651 0.386 0.320 0.833 0.667 CB 1.439 7 residues pruned to eliminate duplicates Z: 9 11.431 1.727 0.827 0.821 1.000 0.750 CB 0.970 9 residues pruned to eliminate duplicates Z: 7 5.840 1.368 0.613 0.454 1.000 0.500 CB 1.133 Z: 6 4.747 1.849 -0.179 0.387 1.000 0.800 CB 1.576 6 residues pruned to eliminate duplicates 6 1.311 1.149 0.240 0.238 0.600 0.200 O 0.930 ? Z: 10 4.641 1.389 0.769 0.368 0.667 0.556 CB 1.088 8 residues pruned to eliminate duplicates Z: 7 2.857 1.455 0.587 0.302 0.667 0.500 CB 0.945 Z: 9 3.105 1.379 0.522 0.193 0.750 0.375 CB 1.006 6 1.502 1.302 0.361 0.299 0.600 0.400 N 0.791 ? Z: 7 3.888 1.483 0.260 0.465 0.833 0.667 O 1.056 Z: 10 4.718 1.526 0.369 0.353 0.889 0.444 CB 0.993 7 residues pruned to eliminate duplicates Z: 11 2.307 1.369 -0.092 0.306 0.700 0.400 CB 1.039 Z: 10 3.407 1.709 0.118 0.349 0.667 0.444 CB 1.051 2 residues pruned to eliminate duplicates Z: 7 6.190 1.509 0.808 0.742 0.667 0.667 CB 1.119 Z: 11 4.243 1.453 0.670 0.257 0.900 0.500 N 0.811 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.583 1.640 0.156 0.675 1.000 1.000 CB 0.519 6 residues pruned to eliminate duplicates Z: 6 5.694 1.807 0.610 0.824 1.000 1.000 CB 0.661 8 residues pruned to eliminate duplicates Z: 6 4.440 1.542 0.475 0.491 0.800 0.600 O 1.101 7 residues pruned to eliminate duplicates Z: 8 5.240 1.741 0.157 0.896 1.000 1.000 CB 0.704 4 residues pruned to eliminate duplicates Z: 10 4.059 1.614 0.360 0.891 1.000 0.889 CB 0.443 10 residues pruned to eliminate duplicates Z: 7 3.425 1.730 -0.059 0.781 1.000 0.667 CB 0.670 7 residues pruned to eliminate duplicates Z: 10 6.658 1.531 0.214 0.877 1.000 0.778 CB 0.867 9 residues pruned to eliminate duplicates Z: 8 4.734 1.681 -0.079 0.849 1.000 0.857 CB 0.857 8 residues pruned to eliminate duplicates Z: 8 5.918 1.694 0.076 0.731 1.000 0.429 CB 0.997 8 residues pruned to eliminate duplicates Z: 7 6.696 1.793 0.222 0.824 1.000 0.500 CB 0.943 7 residues pruned to eliminate duplicates Z: 8 9.839 1.828 0.335 0.731 1.000 0.714 N 1.238 7 residues pruned to eliminate duplicates Z: 6 6.248 1.533 0.404 0.448 1.000 0.600 O 1.370 Z: 17 8.399 1.735 0.257 0.330 0.938 0.438 CB 1.236 29 residues pruned to eliminate duplicates Z: 13 9.023 1.797 0.399 0.430 0.917 0.500 CB 1.215 13 residues pruned to eliminate duplicates Z: 16 9.230 1.735 0.210 0.450 0.867 0.467 CB 1.379 16 residues pruned to eliminate duplicates Z: 11 5.695 1.804 0.291 0.274 0.700 0.200 CB 1.427 11 residues pruned to eliminate duplicates Z: 9 4.780 1.779 0.182 0.233 0.750 0.500 CB 1.462 9 residues pruned to eliminate duplicates Z: 9 4.923 1.716 0.182 0.415 0.750 0.625 CB 1.250 9 residues pruned to eliminate duplicates Z: 11 9.381 1.754 0.582 0.447 0.800 0.500 CB 1.411 11 residues pruned to eliminate duplicates Z: 6 2.170 1.288 0.212 0.411 0.800 0.600 O 0.853 Z: 7 3.360 1.547 -0.032 0.528 1.000 0.500 CB 0.891 7 residues pruned to eliminate duplicates Z: 9 4.737 1.782 0.269 0.293 0.625 0.625 CB 1.495 9 residues pruned to eliminate duplicates Z: 6 2.680 1.638 0.258 0.318 0.800 0.400 CB 0.889 6 residues pruned to eliminate duplicates Z: 11 7.276 1.832 0.168 0.406 0.900 0.200 CB 1.319 11 residues pruned to eliminate duplicates Z: 10 10.409 1.729 0.430 0.757 0.889 0.556 CB 1.257 10 residues pruned to eliminate duplicates Z: 11 8.355 1.821 0.288 0.625 0.900 0.600 CB 1.112 9 residues pruned to eliminate duplicates Z: 11 13.180 1.754 0.548 0.820 0.900 0.700 N 1.292 11 residues pruned to eliminate duplicates Z: 11 7.201 1.830 0.268 0.586 0.800 0.300 CB 1.129 11 residues pruned to eliminate duplicates Z: 12 12.677 1.782 0.678 0.693 0.909 0.455 CB 1.179 12 residues pruned to eliminate duplicates Z: 14 9.148 1.757 0.518 0.635 0.846 0.692 CB 0.990 13 residues pruned to eliminate duplicates Z: 11 11.674 1.818 0.439 0.775 0.900 0.700 CB 1.230 11 residues pruned to eliminate duplicates Z: 15 7.839 1.703 0.625 0.513 0.786 0.286 CB 0.951 15 residues pruned to eliminate duplicates Z: 13 6.210 1.865 0.205 0.372 0.750 0.417 CB 1.220 12 residues pruned to eliminate duplicates Z: 13 5.770 1.896 0.125 0.272 0.833 0.167 CB 1.214 14 residues pruned to eliminate duplicates Z: 10 6.951 2.004 0.290 0.304 0.889 0.444 CB 1.253 11 residues pruned to eliminate duplicates Z: 12 6.581 1.931 0.407 0.318 0.727 0.273 CB 1.228 12 residues pruned to eliminate duplicates Z: 10 6.812 1.910 0.423 0.348 0.778 0.222 CB 1.266 10 residues pruned to eliminate duplicates Z: 15 9.964 1.825 0.565 0.456 0.929 0.571 CB 1.050 15 residues pruned to eliminate duplicates Z: 9 4.355 1.772 0.842 0.150 0.625 0.000 CB 1.161 9 residues pruned to eliminate duplicates Z: 11 5.637 1.961 0.428 0.284 0.800 0.400 CB 1.015 11 residues pruned to eliminate duplicates Z: 17 9.090 1.872 0.534 0.276 0.812 0.375 CB 1.256 17 residues pruned to eliminate duplicates Z: 16 8.057 1.926 0.303 0.261 0.867 0.400 CB 1.257 16 residues pruned to eliminate duplicates Z: 22 10.549 1.807 0.412 0.354 0.857 0.381 CB 1.232 24 residues pruned to eliminate duplicates Z: 9 9.205 1.711 0.661 0.669 0.750 0.750 O 1.307 10 residues pruned to eliminate duplicates Z: 7 7.325 1.487 0.842 0.796 0.833 0.500 N 1.011 7 residues pruned to eliminate duplicates Z: 6 7.619 1.640 0.715 0.839 0.800 0.800 CB 1.131 6 residues pruned to eliminate duplicates Z: 14 8.452 1.777 0.663 0.328 0.769 0.385 CB 1.246 15 residues pruned to eliminate duplicates Z: 9 8.826 1.384 0.883 0.803 0.875 0.750 O 1.050 8 residues pruned to eliminate duplicates Z: 7 10.285 1.681 1.068 0.688 0.833 0.667 CB 1.220 6 residues pruned to eliminate duplicates Z: 7 10.694 1.666 0.755 0.822 0.833 0.833 CB 1.355 7 residues pruned to eliminate duplicates 10 1.498 1.186 0.344 0.245 0.778 0.222 N 0.541 ? Z: 10 3.416 1.649 0.333 0.183 0.667 0.444 N 1.138 9 residues pruned to eliminate duplicates Z: 6 2.515 1.415 0.005 0.329 0.800 0.200 N 1.192 6 residues pruned to eliminate duplicates Z: 9 2.361 1.454 0.054 0.306 0.625 0.500 CB 1.081 9 residues pruned to eliminate duplicates Z: 11 4.667 1.806 0.084 0.343 0.700 0.100 CB 1.277 18 residues pruned to eliminate duplicates Z: 11 6.566 1.822 0.454 0.423 0.700 0.600 CB 1.214 11 residues pruned to eliminate duplicates Z: 6 3.323 1.315 0.820 0.353 1.000 0.600 N 0.728 6 residues pruned to eliminate duplicates Z: 8 5.162 1.405 1.036 0.466 0.714 0.571 N 0.988 8 residues pruned to eliminate duplicates Z: 6 4.233 1.681 0.140 0.490 0.800 0.400 O 1.246 6 residues pruned to eliminate duplicates Z: 7 5.180 1.669 0.246 0.628 0.667 0.500 N 1.353 7 residues pruned to eliminate duplicates Z: 7 6.207 1.525 0.373 0.498 1.000 0.333 CB 1.213 7 residues pruned to eliminate duplicates Z: 9 12.627 1.690 0.699 0.807 1.000 0.500 CB 1.190 12 residues pruned to eliminate duplicates Z: 8 9.390 1.736 0.429 0.728 0.857 0.571 N 1.359 9 residues pruned to eliminate duplicates Z: 10 8.149 1.506 0.396 0.801 0.889 0.556 N 1.117 9 residues pruned to eliminate duplicates Z: 10 6.870 1.504 0.434 0.699 0.889 0.556 N 0.997 10 residues pruned to eliminate duplicates Z: 6 4.592 1.603 -0.068 0.693 1.000 0.400 CB 1.152 6 residues pruned to eliminate duplicates Z: 10 8.241 1.708 0.292 0.613 0.889 0.333 N 1.258 10 residues pruned to eliminate duplicates Z: 11 5.129 1.549 0.342 0.366 0.800 0.200 N 1.126 11 residues pruned to eliminate duplicates Z: 8 7.152 1.692 0.246 0.629 1.000 0.286 N 1.136 8 residues pruned to eliminate duplicates Z: 11 6.262 1.661 0.233 0.440 0.900 0.400 N 1.142 11 residues pruned to eliminate duplicates Z: 9 6.487 1.785 -0.034 0.657 0.875 0.625 CB 1.314 9 residues pruned to eliminate duplicates Z: 6 8.177 1.818 0.182 0.857 1.000 0.800 CB 1.254 6 residues pruned to eliminate duplicates Z: 6 8.657 1.929 0.217 0.687 1.000 0.800 CB 1.389 6 residues pruned to eliminate duplicates Z: 8 6.435 1.787 0.246 0.621 0.857 0.714 CB 1.138 8 residues pruned to eliminate duplicates Z: 6 7.186 1.788 0.241 0.680 1.000 0.800 N 1.228 6 residues pruned to eliminate duplicates 143 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 8 D: 7 E: 18 F: 8 G: 16 H: 15 I: 11 J: 22 K: 14 L: 10 CC for partial structure against native data = 20.36 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.421, Connect. = 0.634 for dens.mod. cycle 1 = 0.300, Contrast = 0.491, Connect. = 0.662 for dens.mod. cycle 2 = 0.300, Contrast = 0.576, Connect. = 0.701 for dens.mod. cycle 3 = 0.300, Contrast = 0.590, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.600, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.604, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.607, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.609, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.610, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.611, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 980 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 213 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 4.422 1.836 0.034 0.310 0.727 0.364 CB 1.192 B: 10 6.009 1.622 0.125 0.405 0.889 0.222 CB 1.364 C: 8 4.747 1.883 0.013 0.419 0.857 0.571 CB 1.194 D: 6 5.880 1.617 0.559 0.831 1.000 0.800 CB 0.783 E: 9 3.534 1.516 0.283 0.309 0.750 0.625 O 1.058 F: 11 5.137 1.841 -0.115 0.492 0.800 0.300 CB 1.256 G: 8 7.474 1.734 0.352 0.499 0.857 0.571 CB 1.407 8 residues pruned to eliminate duplicates H: 9 6.269 1.654 0.153 0.835 0.875 0.625 CB 0.995 8 residues pruned to eliminate duplicates I: 9 6.996 1.798 0.257 0.460 0.750 0.500 O 1.519 5 residues pruned to eliminate duplicates J: 13 5.025 1.634 0.282 0.215 0.750 0.333 CB 1.292 K: 8 4.518 1.905 -0.192 0.518 1.000 0.714 CB 1.090 21 residues pruned to eliminate duplicates L: 6 10.818 1.838 0.460 0.655 1.000 0.600 O 1.560 9 residues pruned to eliminate duplicates M: 13 3.852 1.496 0.111 0.289 0.750 0.417 CB 1.131 N: 12 7.987 1.900 0.093 0.543 0.909 0.727 CB 1.223 13 residues pruned to eliminate duplicates O: 7 3.215 1.122 0.257 0.859 1.000 0.667 CB 0.685 P: 6 6.290 1.773 0.375 0.772 0.800 0.600 CB 1.134 Q: 10 3.467 1.625 0.024 0.816 1.000 0.778 CB 0.528 R: 6 10.307 1.772 0.436 0.850 1.000 0.800 CB 1.342 S: 11 3.602 1.501 0.184 0.321 0.600 0.300 N 1.302 T: 7 4.406 1.655 0.577 0.385 0.667 0.333 N 1.167 U: 6 2.188 1.373 0.201 0.431 0.800 0.400 CB 0.797 V: 8 7.880 1.686 0.717 0.365 0.857 0.571 CB 1.388 W: 9 4.887 1.528 0.100 0.659 0.875 0.750 N 1.013 X: 12 4.599 1.858 -0.175 0.416 0.909 0.364 CB 1.087 12 residues pruned to eliminate duplicates Y: 9 3.512 1.464 0.482 0.405 0.625 0.500 CB 1.012 Z: 7 4.318 1.444 0.532 0.631 0.833 0.667 CB 0.846 6 residues pruned to eliminate duplicates Z: 9 7.504 1.647 0.454 0.810 0.875 0.750 CB 0.966 8 residues pruned to eliminate duplicates Z: 6 10.021 1.867 0.339 0.744 1.000 0.800 CB 1.440 6 residues pruned to eliminate duplicates Z: 8 7.675 1.654 0.404 0.572 0.857 0.429 CB 1.359 5 residues pruned to eliminate duplicates Z: 9 5.348 1.646 0.665 0.405 0.625 0.375 CB 1.219 9 residues pruned to eliminate duplicates Z: 10 3.864 1.673 0.276 0.131 0.667 0.333 CB 1.434 8 residues pruned to eliminate duplicates Z: 9 4.122 1.556 0.052 0.583 1.000 0.750 CB 0.822 Z: 11 2.570 1.232 0.624 0.340 0.600 0.200 N 0.806 Z: 6 2.785 1.713 0.103 0.359 0.600 0.400 O 1.278 Z: 9 6.885 1.533 0.401 0.854 1.000 0.875 CB 0.837 7 residues pruned to eliminate duplicates Z: 6 9.457 1.710 0.641 0.786 1.000 0.600 CB 1.172 Z: 9 3.575 1.686 0.291 0.320 0.750 0.500 O 0.944 12 residues pruned to eliminate duplicates Z: 6 2.836 1.434 0.436 0.354 0.800 0.400 N 0.902 Z: 8 6.009 1.753 0.262 0.616 0.857 0.714 CB 1.074 Z: 10 4.672 1.470 0.724 0.284 0.778 0.444 CB 1.008 Z: 7 11.109 1.832 0.359 0.815 1.000 0.667 CB 1.385 6 residues pruned to eliminate duplicates Z: 6 5.926 1.806 0.149 0.660 0.800 0.800 CB 1.376 6 residues pruned to eliminate duplicates Z: 6 2.785 1.229 0.323 0.545 0.800 0.400 O 0.916 Z: 6 4.843 1.824 -0.041 0.561 0.800 0.800 CB 1.459 Z: 7 2.562 1.353 0.684 0.324 0.667 0.500 O 0.836 Z: 8 3.408 1.466 0.082 0.312 0.857 0.714 CB 1.166 Z: 8 7.834 1.682 0.348 0.848 1.000 1.000 N 0.968 9 residues pruned to eliminate duplicates Z: 8 2.146 1.352 0.779 0.103 0.571 0.429 O 0.979 7 residues pruned to eliminate duplicates Z: 7 3.901 1.820 -0.101 0.599 1.000 1.000 CB 0.886 Z: 6 3.308 1.831 -0.210 0.604 1.000 0.600 CB 0.926 6 residues pruned to eliminate duplicates Z: 7 3.006 1.303 1.160 0.245 0.833 0.333 N 0.703 Z: 11 8.802 1.545 0.866 0.792 0.900 0.600 CB 0.831 7 residues pruned to eliminate duplicates Z: 15 5.478 1.789 0.022 0.318 0.786 0.429 CB 1.245 15 residues pruned to eliminate duplicates Z: 6 3.455 1.309 0.603 0.427 0.800 0.400 C 0.992 Z: 6 3.330 1.466 0.322 0.339 1.000 0.400 N 0.916 Z: 7 7.309 1.670 0.698 0.881 1.000 0.667 CB 0.763 7 residues pruned to eliminate duplicates Z: 6 5.351 1.398 0.731 0.771 0.800 0.600 O 0.973 Z: 7 5.168 1.553 0.577 0.668 0.833 0.500 CB 0.885 7 residues pruned to eliminate duplicates Z: 6 6.156 1.697 0.114 0.856 1.000 1.000 CB 1.074 6 residues pruned to eliminate duplicates Z: 7 2.085 1.303 0.199 0.377 0.667 0.500 O 0.932 Z: 7 2.165 1.579 0.133 0.394 0.500 0.500 N 1.105 3 residues pruned to eliminate duplicates Z: 7 4.664 1.440 0.822 0.577 0.667 0.500 N 1.011 Z: 8 2.652 1.500 0.378 0.244 0.571 0.286 O 1.140 Z: 12 3.941 1.554 0.045 0.375 0.727 0.545 CB 1.150 Z: 9 4.167 1.346 0.657 0.410 0.875 0.750 CB 0.830 Z: 6 2.089 1.410 0.149 0.404 0.800 0.400 CB 0.797 Z: 6 3.748 1.563 0.445 0.446 1.000 0.400 CB 0.785 Z: 6 3.830 1.311 0.981 0.450 1.000 0.600 N 0.694 Z: 9 2.432 1.430 0.443 0.284 0.625 0.500 N 0.850 Using tripeptides from previous cycle as seeds Z: 8 4.877 1.730 0.140 0.520 0.714 0.429 CB 1.283 Z: 8 14.952 1.859 0.631 0.847 1.000 0.857 CB 1.384 15 residues pruned to eliminate duplicates Z: 9 9.687 1.734 0.439 0.808 0.875 0.500 CB 1.200 9 residues pruned to eliminate duplicates Z: 9 9.839 1.709 0.543 0.719 0.875 0.625 N 1.236 9 residues pruned to eliminate duplicates Z: 8 5.548 1.756 0.173 0.710 0.857 0.714 CB 0.981 8 residues pruned to eliminate duplicates Z: 9 7.093 1.703 0.483 0.649 0.750 0.625 CB 1.152 9 residues pruned to eliminate duplicates Z: 8 3.111 1.595 0.218 0.324 0.571 0.429 N 1.284 8 residues pruned to eliminate duplicates Z: 6 3.841 1.707 0.221 0.467 0.600 0.600 O 1.421 15 residues pruned to eliminate duplicates Z: 9 4.143 1.579 0.402 0.241 0.750 0.500 N 1.190 7 residues pruned to eliminate duplicates Z: 6 2.165 1.316 0.293 0.285 1.000 0.200 N 0.725 Z: 7 4.187 1.499 0.276 0.513 0.833 0.667 N 1.058 7 residues pruned to eliminate duplicates Z: 7 5.219 1.279 0.735 0.527 1.000 0.500 N 0.935 5 residues pruned to eliminate duplicates Z: 10 4.725 1.526 0.141 0.682 0.889 0.556 CB 0.861 Z: 7 4.534 1.642 0.098 0.846 1.000 1.000 CB 0.763 7 residues pruned to eliminate duplicates Z: 14 3.583 1.444 0.120 0.492 0.769 0.462 CB 0.805 8 residues pruned to eliminate duplicates Z: 8 5.049 1.595 0.301 0.851 1.000 0.857 CB 0.681 8 residues pruned to eliminate duplicates Z: 10 6.254 1.545 0.250 0.755 1.000 0.889 CB 0.860 10 residues pruned to eliminate duplicates Z: 8 9.036 1.793 0.273 0.776 1.000 0.857 CB 1.172 9 residues pruned to eliminate duplicates Z: 6 5.320 1.505 0.853 0.400 1.000 0.800 CB 0.948 6 residues pruned to eliminate duplicates Z: 7 9.489 1.809 0.473 0.743 1.000 0.833 CB 1.169 7 residues pruned to eliminate duplicates Z: 7 4.638 1.407 0.467 0.427 1.000 0.667 O 0.990 9 residues pruned to eliminate duplicates Z: 12 7.251 1.845 0.257 0.376 0.818 0.455 CB 1.315 6 residues pruned to eliminate duplicates Z: 13 7.714 1.853 0.180 0.451 0.833 0.500 CB 1.285 20 residues pruned to eliminate duplicates Z: 7 4.361 1.460 -0.063 0.577 1.000 0.667 O 1.208 Z: 6 5.194 1.966 -0.245 0.489 1.000 0.600 O 1.582 Z: 8 9.652 1.779 0.539 0.514 1.000 0.714 CB 1.313 Z: 7 4.145 1.591 -0.023 0.468 0.833 0.500 CB 1.350 7 residues pruned to eliminate duplicates Z: 13 9.851 1.863 0.213 0.413 0.917 0.417 N 1.503 22 residues pruned to eliminate duplicates Z: 6 4.305 1.844 -0.006 0.297 1.000 0.000 CB 1.317 5 residues pruned to eliminate duplicates Z: 11 11.521 1.720 0.389 0.726 1.000 0.600 CB 1.243 11 residues pruned to eliminate duplicates Z: 10 14.361 1.772 0.563 0.815 1.000 0.556 CB 1.314 11 residues pruned to eliminate duplicates Z: 10 13.439 1.787 0.607 0.868 0.889 0.778 CB 1.283 10 residues pruned to eliminate duplicates Z: 7 8.147 1.665 0.437 0.871 1.000 0.833 O 1.014 7 residues pruned to eliminate duplicates Z: 9 6.863 1.637 0.427 0.647 0.875 0.500 CB 1.034 9 residues pruned to eliminate duplicates Z: 8 9.585 1.828 0.473 0.644 0.857 0.714 CB 1.372 8 residues pruned to eliminate duplicates Z: 11 9.053 1.619 0.689 0.640 0.800 0.500 CB 1.148 11 residues pruned to eliminate duplicates Z: 13 7.044 1.488 0.625 0.528 0.750 0.333 N 1.091 13 residues pruned to eliminate duplicates Z: 15 10.728 1.688 0.454 0.641 0.929 0.429 CB 1.102 15 residues pruned to eliminate duplicates Z: 12 4.261 1.879 0.284 0.250 0.636 0.364 CB 1.117 9 residues pruned to eliminate duplicates Z: 6 7.113 1.669 0.829 0.312 1.000 0.200 CB 1.283 8 residues pruned to eliminate duplicates Z: 6 2.904 1.684 0.719 0.300 0.800 0.400 CB 0.702 4 residues pruned to eliminate duplicates Z: 16 8.425 1.873 0.352 0.268 0.867 0.467 CB 1.291 19 residues pruned to eliminate duplicates Z: 8 9.048 1.765 0.411 0.606 0.857 0.286 O 1.449 10 residues pruned to eliminate duplicates Z: 6 8.731 1.723 0.839 0.728 0.800 0.600 CB 1.254 6 residues pruned to eliminate duplicates Z: 12 8.753 1.350 0.543 0.674 0.909 0.545 CB 1.187 9 residues pruned to eliminate duplicates Z: 7 13.813 1.617 1.215 0.691 1.000 0.333 CB 1.322 10 residues pruned to eliminate duplicates Z: 9 9.117 1.491 0.534 0.792 0.875 0.500 N 1.247 9 residues pruned to eliminate duplicates Z: 12 9.918 1.660 0.831 0.535 0.818 0.182 N 1.162 11 residues pruned to eliminate duplicates Z: 8 8.167 1.694 0.667 0.707 0.714 0.714 CB 1.267 7 residues pruned to eliminate duplicates Z: 6 6.216 1.735 0.701 0.702 0.800 0.600 CB 0.979 6 residues pruned to eliminate duplicates Z: 12 4.433 1.517 0.334 0.247 0.727 0.364 CB 1.216 6 1.361 1.091 0.530 0.390 0.800 0.800 O 0.512 ? Z: 6 5.711 1.425 0.633 0.605 1.000 0.400 N 0.993 Z: 9 7.864 1.661 0.419 0.620 0.875 0.500 N 1.204 6 residues pruned to eliminate duplicates Z: 9 6.077 1.570 0.408 0.828 0.875 0.625 CB 0.837 9 residues pruned to eliminate duplicates Z: 8 7.841 1.540 0.553 0.710 0.857 0.429 CB 1.195 8 residues pruned to eliminate duplicates Z: 7 5.641 1.579 0.285 0.756 0.833 0.667 N 1.085 8 residues pruned to eliminate duplicates Z: 8 5.892 1.492 0.318 0.750 0.857 0.571 CB 1.057 7 residues pruned to eliminate duplicates Z: 11 10.297 1.515 0.367 0.844 1.000 0.700 CB 1.170 9 residues pruned to eliminate duplicates Z: 9 4.251 1.589 0.165 0.753 0.875 0.375 CB 0.741 9 residues pruned to eliminate duplicates Z: 7 6.524 1.656 0.334 0.750 0.833 0.333 CB 1.158 7 residues pruned to eliminate duplicates 147 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 11 D: 12 E: 8 F: 8 G: 13 H: 14 I: 10 J: 22 K: 11 L: 12 M: 10 CC for partial structure against native data = 21.81 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.420, Connect. = 0.634 for dens.mod. cycle 1 = 0.300, Contrast = 0.493, Connect. = 0.666 for dens.mod. cycle 2 = 0.300, Contrast = 0.573, Connect. = 0.701 for dens.mod. cycle 3 = 0.300, Contrast = 0.587, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.596, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.600, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.604, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.606, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.608, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.610, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 963 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 194 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 8.090 1.981 0.237 0.540 0.800 0.600 CB 1.774 B: 8 7.885 1.946 0.240 0.398 0.857 0.429 CB 1.604 C: 10 4.764 1.624 0.279 0.249 0.778 0.333 N 1.313 D: 7 8.987 1.855 0.258 0.871 1.000 1.000 CB 1.147 E: 11 6.895 1.787 0.352 0.364 0.800 0.400 CB 1.305 10 residues pruned to eliminate duplicates F: 8 7.495 1.872 0.347 0.356 0.857 0.429 CB 1.532 6 residues pruned to eliminate duplicates G: 8 7.086 1.819 0.480 0.434 0.714 0.571 N 1.491 H: 8 3.762 1.620 0.331 0.243 0.714 0.286 CB 1.242 I: 8 4.977 1.618 0.002 0.820 0.857 0.714 CB 1.026 8 residues pruned to eliminate duplicates J: 17 5.829 1.711 0.139 0.364 0.750 0.312 CB 1.154 K: 12 5.994 1.575 0.453 0.399 0.818 0.636 CB 1.074 8 residues pruned to eliminate duplicates L: 6 8.497 1.900 0.218 0.869 1.000 0.800 CB 1.199 6 residues pruned to eliminate duplicates M: 6 5.325 1.370 0.534 0.721 1.000 0.800 N 0.928 N: 16 6.143 1.697 0.205 0.367 0.733 0.267 CB 1.221 O: 6 2.655 1.598 -0.134 0.469 0.800 0.400 N 1.107 P: 7 3.542 1.454 0.341 0.395 0.667 0.500 O 1.243 Q: 6 5.140 1.538 0.296 0.806 1.000 0.800 CB 0.884 6 1.522 1.455 0.585 0.298 0.600 0.600 CB 0.616 ? 6 1.418 1.590 0.172 0.405 0.800 0.600 CB 0.470 ? R: 9 5.391 1.755 0.091 0.426 1.000 0.375 CB 1.074 11 residues pruned to eliminate duplicates S: 6 4.624 1.755 0.344 0.492 0.800 0.600 CB 1.105 T: 8 5.587 1.630 0.390 0.519 0.857 0.714 CB 1.067 8 residues pruned to eliminate duplicates U: 7 3.050 1.549 0.150 0.390 0.833 0.500 CB 0.942 6 1.295 1.021 0.327 0.288 0.800 0.800 O 0.678 ? V: 8 8.894 1.733 0.438 0.864 0.857 0.857 CB 1.154 W: 11 5.790 1.567 0.377 0.773 0.900 0.900 CB 0.741 X: 9 3.049 1.555 -0.142 0.388 0.750 0.625 O 1.214 Y: 8 2.945 1.507 0.249 0.222 0.714 0.571 CB 1.147 Z: 6 2.202 1.416 0.252 0.394 0.600 0.400 N 1.035 Z: 9 3.683 1.675 0.358 0.260 0.750 0.375 CB 1.005 Z: 6 8.266 1.908 0.144 0.877 1.000 1.000 CB 1.231 6 residues pruned to eliminate duplicates Z: 8 3.442 1.720 0.460 0.306 0.571 0.429 CB 1.125 8 residues pruned to eliminate duplicates Z: 17 6.646 1.415 0.326 0.427 0.875 0.562 CB 1.092 Z: 7 5.435 1.735 0.244 0.529 1.000 0.667 CB 0.999 6 1.501 1.441 -0.006 0.316 0.600 0.400 CB 0.957 ? Z: 6 3.617 1.669 0.000 0.631 0.800 0.600 N 1.070 5 residues pruned to eliminate duplicates 6 1.825 1.291 0.211 0.380 0.600 0.400 CB 0.989 ? Z: 11 3.580 1.612 0.296 0.221 0.600 0.300 CB 1.253 11 residues pruned to eliminate duplicates Z: 9 8.669 1.592 0.689 0.746 0.875 0.750 CB 1.045 6 residues pruned to eliminate duplicates Z: 8 4.572 1.477 0.445 0.802 0.857 0.714 CB 0.725 9 residues pruned to eliminate duplicates Z: 6 2.372 1.460 0.455 0.379 0.600 0.600 CB 0.947 Z: 6 5.724 1.742 0.579 0.399 0.800 0.400 CB 1.295 6 residues pruned to eliminate duplicates Z: 7 5.501 1.649 0.077 0.906 1.000 1.000 CB 0.899 Z: 6 5.461 1.530 0.721 0.827 0.600 0.400 O 1.165 Z: 6 3.941 1.502 0.283 0.383 0.800 0.600 N 1.295 Z: 9 3.694 1.689 0.345 0.376 0.750 0.500 CB 0.875 Z: 7 5.204 1.625 0.181 0.786 1.000 0.667 CB 0.861 Z: 9 6.670 1.587 0.423 0.671 1.000 1.000 N 0.892 6 residues pruned to eliminate duplicates Z: 6 3.952 1.522 0.360 0.576 0.800 0.600 CB 0.992 Z: 9 4.601 1.519 0.702 0.422 0.750 0.500 CB 0.910 Z: 14 7.194 1.754 0.107 0.459 0.846 0.692 CB 1.266 9 residues pruned to eliminate duplicates Z: 8 9.940 1.880 0.308 0.594 1.000 0.857 CB 1.397 Z: 7 4.714 1.177 0.737 0.700 0.833 0.833 N 0.942 Z: 7 2.280 1.276 0.051 0.707 0.833 0.667 CB 0.690 Z: 6 3.286 1.456 0.321 0.629 0.800 0.800 CB 0.846 Z: 10 6.868 1.624 0.483 0.756 0.889 0.556 CB 0.852 10 residues pruned to eliminate duplicates Z: 11 4.480 1.476 0.338 0.395 0.800 0.400 CB 1.002 Z: 6 2.185 1.418 0.418 0.392 0.600 0.400 CB 0.908 Z: 6 2.814 1.610 0.128 0.298 0.800 0.600 CB 1.086 7 1.470 1.320 0.575 0.302 0.667 0.333 N 0.539 ? Z: 6 3.620 1.670 0.673 0.288 0.600 0.600 O 1.226 Z: 8 6.651 1.631 0.536 0.543 0.857 0.429 O 1.122 Z: 6 2.111 1.512 0.164 0.276 0.600 0.600 O 1.152 Z: 8 6.801 1.852 0.387 0.263 0.857 0.714 CB 1.530 8 residues pruned to eliminate duplicates Z: 10 8.232 1.694 0.282 0.750 0.889 0.778 CB 1.137 7 residues pruned to eliminate duplicates Z: 12 5.669 1.756 0.063 0.424 0.818 0.364 CB 1.211 13 residues pruned to eliminate duplicates Z: 6 6.008 1.671 0.208 0.828 1.000 0.800 CB 1.002 5 residues pruned to eliminate duplicates Z: 8 7.237 1.753 0.425 0.595 0.857 0.571 CB 1.167 6 residues pruned to eliminate duplicates Z: 7 2.424 1.204 0.282 0.551 0.667 0.667 O 0.914 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 6.537 1.654 0.525 0.266 0.875 0.625 CB 1.366 Z: 6 5.019 1.584 0.889 0.348 0.800 0.400 N 1.106 Z: 7 10.849 1.927 0.324 0.780 1.000 0.500 CB 1.355 7 residues pruned to eliminate duplicates Z: 7 5.817 1.918 0.057 0.649 0.833 0.500 CB 1.223 7 residues pruned to eliminate duplicates Z: 8 7.751 1.785 0.406 0.604 0.714 0.714 CB 1.479 8 residues pruned to eliminate duplicates Z: 8 9.097 1.866 0.496 0.720 0.857 0.571 CB 1.178 8 residues pruned to eliminate duplicates Z: 9 5.981 1.726 0.516 0.614 0.750 0.625 CB 0.967 9 residues pruned to eliminate duplicates Z: 8 10.586 1.757 0.687 0.734 0.857 0.857 N 1.276 8 residues pruned to eliminate duplicates Z: 7 4.615 1.574 0.329 0.382 0.833 0.500 CB 1.226 7 residues pruned to eliminate duplicates 7 1.823 1.326 0.361 0.189 0.667 0.500 N 0.898 ? Z: 6 4.693 1.513 0.464 0.447 1.000 0.200 N 1.001 Z: 7 2.966 1.562 0.318 0.199 0.667 0.500 CA 1.263 6 0.810 1.186 0.528 0.119 0.600 0.000 CB 0.538 ? Z: 8 4.132 1.633 0.035 0.757 0.857 0.857 CB 0.857 6 residues pruned to eliminate duplicates Z: 6 3.258 1.673 -0.195 0.841 1.000 0.800 CB 0.807 6 residues pruned to eliminate duplicates Z: 7 5.706 1.630 0.053 0.878 1.000 1.000 CB 0.985 7 residues pruned to eliminate duplicates Z: 7 4.065 1.628 0.260 0.849 1.000 0.833 CB 0.600 7 residues pruned to eliminate duplicates Z: 8 6.810 1.625 0.261 0.855 1.000 0.714 CB 0.927 9 residues pruned to eliminate duplicates Z: 6 5.390 1.471 0.405 0.392 1.000 0.400 CA 1.308 6 residues pruned to eliminate duplicates Z: 12 6.785 1.863 0.191 0.444 0.818 0.727 CB 1.193 12 residues pruned to eliminate duplicates Z: 8 4.732 1.874 -0.190 0.401 1.000 0.571 CB 1.308 8 residues pruned to eliminate duplicates Z: 11 6.872 1.874 0.264 0.438 0.800 0.600 CB 1.222 11 residues pruned to eliminate duplicates Z: 6 7.564 1.624 1.061 0.522 1.000 0.800 CB 0.989 6 residues pruned to eliminate duplicates Z: 11 7.095 1.839 0.205 0.480 0.900 0.400 CB 1.147 11 residues pruned to eliminate duplicates Z: 18 6.126 1.718 0.089 0.332 0.824 0.353 CB 1.160 18 residues pruned to eliminate duplicates Z: 13 5.310 1.857 -0.063 0.398 0.917 0.417 CB 1.071 13 residues pruned to eliminate duplicates Z: 13 6.288 1.930 -0.042 0.376 0.833 0.250 CB 1.344 13 residues pruned to eliminate duplicates Z: 11 4.768 1.859 -0.019 0.317 0.800 0.100 CB 1.266 11 residues pruned to eliminate duplicates Z: 17 6.734 1.739 0.067 0.380 0.875 0.438 CB 1.178 14 residues pruned to eliminate duplicates Z: 7 8.142 1.727 0.086 0.832 1.000 0.833 CB 1.331 7 residues pruned to eliminate duplicates Z: 9 4.585 1.704 0.309 0.600 0.750 0.375 CB 0.881 9 residues pruned to eliminate duplicates Z: 8 8.278 1.819 0.553 0.644 0.857 0.571 CB 1.129 8 residues pruned to eliminate duplicates Z: 7 7.813 1.877 0.291 0.707 0.833 0.667 CB 1.308 7 residues pruned to eliminate duplicates Z: 8 8.193 1.653 0.289 0.799 0.857 0.857 CB 1.306 8 residues pruned to eliminate duplicates Z: 9 11.238 1.710 0.532 0.841 1.000 0.750 CB 1.130 9 residues pruned to eliminate duplicates Z: 10 11.298 1.725 0.392 0.865 1.000 0.889 CB 1.150 10 residues pruned to eliminate duplicates Z: 6 5.582 1.807 0.357 0.437 1.000 0.600 CB 1.087 Z: 13 5.778 1.884 0.396 0.197 0.833 0.417 CB 1.092 19 residues pruned to eliminate duplicates Z: 15 9.887 1.846 0.475 0.322 0.857 0.357 CB 1.378 48 residues pruned to eliminate duplicates Z: 7 5.769 1.703 0.420 0.423 1.000 0.667 CB 1.055 7 residues pruned to eliminate duplicates Z: 15 7.852 1.794 0.746 0.228 0.714 0.286 CB 1.289 15 residues pruned to eliminate duplicates Z: 18 10.127 1.884 0.536 0.317 0.765 0.412 CB 1.359 18 residues pruned to eliminate duplicates Z: 12 4.920 1.685 0.255 0.219 0.727 0.545 N 1.341 12 residues pruned to eliminate duplicates Z: 8 4.856 1.766 0.251 0.299 0.714 0.429 O 1.455 Z: 16 5.417 1.748 0.248 0.315 0.733 0.400 CB 1.072 16 residues pruned to eliminate duplicates Z: 14 5.835 1.731 0.381 0.359 0.615 0.308 CB 1.281 18 residues pruned to eliminate duplicates Z: 7 8.123 1.710 1.017 0.684 0.667 0.667 CB 1.218 Z: 20 13.450 1.872 0.638 0.376 0.842 0.474 CB 1.365 27 residues pruned to eliminate duplicates Z: 11 8.134 1.437 0.582 0.696 0.900 0.700 CB 1.051 9 residues pruned to eliminate duplicates Z: 7 7.437 1.723 0.738 0.732 0.667 0.667 CB 1.234 7 residues pruned to eliminate duplicates Z: 12 7.102 1.753 0.485 0.488 0.636 0.545 CB 1.309 12 residues pruned to eliminate duplicates Z: 21 9.818 1.772 0.470 0.372 0.700 0.500 CB 1.382 21 residues pruned to eliminate duplicates Z: 14 6.776 1.608 0.317 0.525 0.769 0.154 CB 1.125 Z: 10 4.656 1.650 0.306 0.733 0.889 0.444 CB 0.657 10 residues pruned to eliminate duplicates Z: 10 3.864 1.610 -0.099 0.529 1.000 0.556 CB 0.863 10 residues pruned to eliminate duplicates Z: 16 6.844 1.592 0.532 0.328 0.733 0.267 CB 1.194 13 residues pruned to eliminate duplicates Z: 10 3.603 1.684 0.089 0.451 0.556 0.333 N 1.240 10 residues pruned to eliminate duplicates Z: 8 7.501 1.653 0.453 0.602 1.000 0.286 N 1.072 8 residues pruned to eliminate duplicates Z: 10 3.704 1.621 0.159 0.793 0.778 0.556 CB 0.654 10 residues pruned to eliminate duplicates 8 1.527 1.345 -0.004 0.147 0.714 0.000 CB 0.932 ? Z: 6 3.304 1.477 0.084 0.463 1.000 0.600 N 0.958 6 residues pruned to eliminate duplicates Z: 8 6.737 1.814 0.355 0.542 0.857 0.571 N 1.160 8 residues pruned to eliminate duplicates Z: 8 6.289 1.815 0.175 0.523 0.857 0.429 CB 1.272 8 residues pruned to eliminate duplicates 127 residues left after pruning, divided into chains as follows: A: 9 B: 10 C: 6 D: 8 E: 9 F: 8 G: 12 H: 21 I: 10 J: 22 K: 6 L: 6 CC for partial structure against native data = 19.15 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.414, Connect. = 0.627 for dens.mod. cycle 1 = 0.300, Contrast = 0.488, Connect. = 0.659 for dens.mod. cycle 2 = 0.300, Contrast = 0.567, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.582, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.593, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.597, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.602, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.604, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.606, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.608, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 992 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 204 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 8.231 1.754 0.175 0.453 1.000 0.429 CB 1.585 B: 6 3.031 1.766 0.014 0.294 0.600 0.400 CB 1.588 C: 6 4.341 1.644 0.536 0.399 0.800 0.600 CB 1.070 D: 8 8.944 1.670 0.451 0.883 1.000 0.857 CB 1.008 E: 6 4.065 1.559 0.570 0.449 0.800 0.600 N 0.978 F: 8 7.052 1.689 0.381 0.844 0.857 0.857 CB 0.992 G: 9 3.094 1.547 0.117 0.338 0.625 0.500 N 1.208 H: 8 5.228 1.742 0.412 0.457 0.714 0.571 CB 1.176 I: 8 10.043 1.681 0.280 0.905 1.000 0.857 CB 1.256 J: 11 5.510 1.675 0.202 0.348 0.800 0.600 CB 1.275 11 residues pruned to eliminate duplicates K: 11 6.620 1.682 0.369 0.702 0.800 0.700 CB 0.945 8 residues pruned to eliminate duplicates L: 8 5.450 1.697 0.378 0.535 0.714 0.714 N 1.191 M: 9 3.299 1.757 0.037 0.282 0.625 0.125 CB 1.311 9 residues pruned to eliminate duplicates N: 8 4.369 1.765 0.214 0.353 0.714 0.714 O 1.265 O: 6 5.399 1.689 0.320 0.778 1.000 0.800 CB 0.848 P: 9 7.241 1.697 0.655 0.377 0.750 0.500 CB 1.386 Q: 7 6.739 1.597 0.208 0.872 1.000 1.000 CB 1.040 7 residues pruned to eliminate duplicates R: 7 9.062 1.748 0.343 0.873 1.000 0.833 CB 1.148 7 residues pruned to eliminate duplicates S: 6 3.469 1.644 0.365 0.297 1.000 0.600 O 0.868 T: 12 4.209 1.747 0.384 0.416 0.727 0.455 CB 0.788 U: 6 4.589 1.850 -0.018 0.799 1.000 0.800 CB 0.870 V: 11 5.810 1.787 0.348 0.280 0.700 0.400 O 1.396 W: 7 7.745 1.749 0.528 0.726 1.000 1.000 N 0.965 X: 9 3.885 1.350 0.575 0.416 0.625 0.375 O 1.129 Y: 6 2.254 1.614 0.885 0.290 0.400 0.400 CB 1.048 Z: 7 6.958 1.864 -0.074 0.824 1.000 0.833 CB 1.243 6 residues pruned to eliminate duplicates Z: 6 4.019 1.464 0.657 0.435 0.800 0.400 CB 0.990 Z: 8 4.411 1.754 0.461 0.399 0.714 0.143 CB 1.013 5 residues pruned to eliminate duplicates Z: 9 5.643 1.982 0.063 0.387 0.750 0.375 O 1.423 9 residues pruned to eliminate duplicates Z: 14 5.210 1.697 0.189 0.346 0.692 0.308 CB 1.223 16 residues pruned to eliminate duplicates Z: 9 6.466 1.632 0.070 0.758 1.000 0.875 CB 1.041 9 residues pruned to eliminate duplicates Z: 7 4.155 1.697 -0.181 0.512 1.000 0.500 N 1.205 Z: 6 3.212 1.869 -0.198 0.814 1.000 1.000 CB 0.729 6 residues pruned to eliminate duplicates Z: 7 2.483 1.301 0.495 0.633 0.500 0.500 CB 0.919 Z: 9 2.030 1.677 -0.135 0.212 0.875 0.500 CB 0.794 Z: 6 3.527 1.628 0.089 0.707 0.800 0.200 CB 0.921 Z: 6 2.370 1.522 -0.062 0.350 0.800 0.600 CB 1.092 6 1.524 1.365 0.076 0.437 0.600 0.400 N 0.825 ? 6 1.346 1.125 0.512 0.300 0.600 0.400 CB 0.737 ? Z: 8 13.126 1.630 0.833 0.882 1.000 0.857 CB 1.202 12 residues pruned to eliminate duplicates Z: 7 3.085 1.584 0.055 0.415 0.833 0.333 CB 0.989 Z: 10 5.563 1.580 0.361 0.548 0.667 0.222 CB 1.234 7 residues pruned to eliminate duplicates 7 1.526 1.471 0.264 0.097 0.667 0.500 CB 0.842 ? Z: 12 6.613 1.611 0.735 0.459 0.727 0.636 N 1.023 12 residues pruned to eliminate duplicates Z: 6 3.686 1.617 0.377 0.462 0.600 0.400 O 1.282 Z: 6 4.272 1.192 0.740 0.630 1.000 0.400 CB 0.815 Z: 6 3.406 1.706 0.132 0.417 1.000 0.600 CB 0.860 Z: 8 6.771 1.588 0.563 0.440 0.857 0.714 O 1.278 6 residues pruned to eliminate duplicates Z: 10 8.312 1.623 0.469 0.675 1.000 0.667 CB 0.989 9 residues pruned to eliminate duplicates Z: 6 3.007 1.352 0.302 0.296 0.800 0.600 N 1.200 Z: 8 2.425 1.305 0.385 0.287 0.857 0.429 N 0.752 Z: 8 6.036 1.515 0.979 0.372 0.857 0.429 N 1.018 Z: 6 3.701 1.237 0.876 0.480 0.800 0.400 O 0.910 Z: 11 4.710 1.552 0.724 0.270 0.700 0.500 N 1.032 17 residues pruned to eliminate duplicates Z: 9 8.051 1.671 0.136 0.852 1.000 0.875 CB 1.109 9 residues pruned to eliminate duplicates Z: 6 3.142 1.477 0.121 0.350 0.800 0.200 CB 1.248 Z: 6 3.551 1.425 0.528 0.481 0.800 0.600 N 0.929 Using tripeptides from previous cycle as seeds Z: 8 6.096 1.801 0.131 0.567 0.857 0.714 CB 1.236 8 residues pruned to eliminate duplicates Z: 6 7.155 1.873 0.008 0.871 1.000 1.000 CB 1.236 6 residues pruned to eliminate duplicates Z: 11 7.715 1.681 0.357 0.597 0.900 0.600 CB 1.083 11 residues pruned to eliminate duplicates Z: 7 8.488 1.769 0.235 0.708 1.000 0.667 CB 1.313 7 residues pruned to eliminate duplicates Z: 8 9.554 1.645 0.767 0.769 1.000 0.571 CB 0.979 8 residues pruned to eliminate duplicates Z: 8 9.245 1.658 0.559 0.748 0.857 0.714 CB 1.264 7 residues pruned to eliminate duplicates Z: 7 9.922 1.598 0.642 0.785 1.000 0.667 CB 1.201 7 residues pruned to eliminate duplicates Z: 9 4.320 1.833 -0.058 0.388 0.750 0.125 CB 1.328 Z: 8 8.773 1.786 0.361 0.628 1.000 0.571 N 1.209 Z: 8 8.273 1.799 0.137 0.730 1.000 0.429 N 1.242 7 residues pruned to eliminate duplicates Z: 9 6.884 1.729 0.396 0.553 0.875 0.750 N 1.095 23 residues pruned to eliminate duplicates Z: 6 4.730 1.625 0.100 0.530 1.000 0.400 N 1.149 Z: 8 6.074 1.223 0.830 0.546 1.000 0.714 N 0.981 9 residues pruned to eliminate duplicates Z: 8 7.005 1.765 0.203 0.864 1.000 0.857 CB 0.914 6 residues pruned to eliminate duplicates Z: 8 5.447 1.585 0.024 0.794 1.000 0.571 CB 0.980 7 residues pruned to eliminate duplicates Z: 9 7.241 1.619 0.142 0.722 1.000 0.500 CB 1.133 9 residues pruned to eliminate duplicates Z: 7 6.318 1.746 0.263 0.802 1.000 0.667 CB 0.898 7 residues pruned to eliminate duplicates Z: 9 7.507 1.680 0.360 0.768 1.000 1.000 CB 0.916 8 residues pruned to eliminate duplicates Z: 9 6.150 1.623 0.104 0.855 1.000 0.875 CB 0.896 9 residues pruned to eliminate duplicates Z: 8 6.865 1.972 0.245 0.378 0.857 0.571 CB 1.403 8 residues pruned to eliminate duplicates Z: 6 5.505 1.501 0.387 0.443 1.000 0.400 N 1.255 6 residues pruned to eliminate duplicates Z: 8 6.895 1.964 0.134 0.435 0.857 0.571 CB 1.459 8 residues pruned to eliminate duplicates Z: 8 2.872 1.274 0.139 0.396 0.857 0.429 N 0.973 6 1.937 1.379 -0.044 0.283 0.800 0.400 CB 1.049 ? Z: 6 4.231 1.757 0.259 0.262 0.800 0.400 CB 1.404 6 residues pruned to eliminate duplicates Z: 17 5.965 1.784 0.107 0.259 0.812 0.250 CB 1.224 20 residues pruned to eliminate duplicates Z: 7 9.269 1.849 0.128 0.881 1.000 1.000 CB 1.314 7 residues pruned to eliminate duplicates Z: 6 6.036 1.859 0.201 0.766 0.800 0.600 CB 1.194 6 residues pruned to eliminate duplicates Z: 8 6.338 1.834 0.256 0.750 0.857 0.429 CB 0.971 8 residues pruned to eliminate duplicates Z: 8 8.260 1.884 0.414 0.686 0.857 0.857 CB 1.153 8 residues pruned to eliminate duplicates Z: 10 10.504 1.785 0.503 0.825 1.000 0.778 CB 0.985 9 residues pruned to eliminate duplicates Z: 9 11.631 1.746 0.456 0.879 1.000 0.750 CB 1.173 9 residues pruned to eliminate duplicates Z: 10 10.504 1.741 0.311 0.861 1.000 0.889 CB 1.127 10 residues pruned to eliminate duplicates Z: 10 6.575 1.914 0.270 0.308 0.889 0.333 CB 1.256 12 residues pruned to eliminate duplicates Z: 6 3.816 1.415 0.486 0.297 1.000 0.400 N 1.018 6 residues pruned to eliminate duplicates Z: 11 6.805 1.883 0.332 0.250 0.800 0.100 CB 1.430 9 residues pruned to eliminate duplicates Z: 10 7.761 1.891 0.500 0.309 0.889 0.333 CB 1.268 10 residues pruned to eliminate duplicates Z: 9 6.034 1.984 0.197 0.351 0.875 0.500 CB 1.206 9 residues pruned to eliminate duplicates Z: 11 5.412 1.872 0.440 0.192 0.800 0.300 CB 1.146 11 residues pruned to eliminate duplicates Z: 24 6.390 1.643 0.404 0.171 0.783 0.261 CB 1.100 26 residues pruned to eliminate duplicates Z: 6 3.493 1.435 0.409 0.386 0.800 0.600 N 1.090 6 residues pruned to eliminate duplicates Z: 12 6.083 1.804 0.347 0.527 0.636 0.545 CB 1.155 12 residues pruned to eliminate duplicates Z: 7 3.100 1.772 0.202 0.438 0.500 0.333 N 1.267 7 residues pruned to eliminate duplicates Z: 12 11.729 1.795 0.745 0.435 0.818 0.273 CB 1.475 12 residues pruned to eliminate duplicates Z: 11 6.748 1.571 0.534 0.673 0.800 0.700 O 0.943 11 residues pruned to eliminate duplicates Z: 24 8.041 1.764 0.447 0.318 0.696 0.391 CB 1.155 24 residues pruned to eliminate duplicates Z: 12 9.667 1.760 0.567 0.423 0.818 0.455 CB 1.399 12 residues pruned to eliminate duplicates Z: 8 11.609 1.612 0.782 0.742 1.000 0.571 CB 1.230 7 residues pruned to eliminate duplicates Z: 9 6.418 1.556 0.355 0.679 0.875 0.500 CB 1.044 9 residues pruned to eliminate duplicates Z: 13 3.314 1.556 0.565 0.117 0.583 0.250 CB 1.092 Z: 6 5.093 1.306 0.666 0.673 1.000 0.400 CB 0.893 9 residues pruned to eliminate duplicates Z: 9 4.861 1.484 0.399 0.618 0.875 0.250 N 0.846 10 residues pruned to eliminate duplicates 116 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 9 D: 6 E: 10 F: 8 G: 23 H: 10 I: 28 J: 7 CC for partial structure against native data = 15.62 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.417, Connect. = 0.624 for dens.mod. cycle 1 = 0.300, Contrast = 0.498, Connect. = 0.656 for dens.mod. cycle 2 = 0.300, Contrast = 0.571, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.587, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.597, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.602, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.606, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.608, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.610, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.611, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 971 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 195 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.105 1.618 0.129 0.686 0.800 0.800 O 1.059 B: 6 6.428 1.807 -0.008 0.809 1.000 0.600 N 1.226 C: 10 4.726 1.751 0.137 0.325 0.889 0.556 CB 1.080 D: 17 6.091 1.703 0.319 0.387 0.688 0.562 CB 1.112 E: 6 2.005 1.347 0.206 0.491 0.800 0.200 CB 0.697 F: 8 4.103 1.730 -0.028 0.866 1.000 1.000 CB 0.675 G: 6 5.639 1.663 -0.179 0.824 1.000 1.000 CB 1.395 H: 17 5.236 1.781 0.053 0.377 0.750 0.375 CB 1.062 16 residues pruned to eliminate duplicates I: 9 9.759 1.831 0.378 0.874 1.000 1.000 CB 0.995 J: 9 3.818 1.859 -0.196 0.461 0.875 0.500 CB 1.074 9 residues pruned to eliminate duplicates K: 12 8.957 1.528 0.530 0.758 0.909 0.636 CB 1.011 9 residues pruned to eliminate duplicates L: 8 7.459 1.832 0.001 0.745 0.857 0.429 N 1.441 M: 6 9.355 1.901 0.042 0.880 1.000 1.000 CB 1.531 10 residues pruned to eliminate duplicates N: 9 5.657 1.600 0.788 0.259 0.875 0.625 CB 1.053 O: 12 4.981 1.561 0.304 0.244 0.818 0.364 CB 1.212 13 residues pruned to eliminate duplicates P: 9 2.171 1.783 0.178 0.270 0.375 0.250 N 1.266 Q: 7 6.864 1.573 0.969 0.528 0.833 0.500 CB 1.056 R: 7 5.217 1.682 0.051 0.802 1.000 1.000 CB 0.925 S: 9 2.869 1.614 0.098 0.465 0.625 0.250 CB 0.950 9 residues pruned to eliminate duplicates T: 7 2.735 1.459 0.336 0.246 0.833 0.333 CB 0.922 U: 6 5.026 1.754 0.342 0.651 0.800 0.800 N 1.036 6 residues pruned to eliminate duplicates V: 9 8.488 1.794 0.205 0.868 0.875 0.875 O 1.160 9 residues pruned to eliminate duplicates W: 7 4.226 1.897 0.036 0.473 0.833 0.333 CB 1.082 7 residues pruned to eliminate duplicates X: 7 4.967 1.743 -0.108 0.880 1.000 0.833 CB 0.946 7 residues pruned to eliminate duplicates Y: 6 3.314 1.683 0.229 0.696 0.800 0.800 CB 0.748 6 residues pruned to eliminate duplicates Z: 8 2.030 1.485 -0.151 0.225 0.714 0.714 CB 1.175 Z: 7 8.990 1.765 0.108 0.860 1.000 1.000 O 1.380 7 residues pruned to eliminate duplicates Z: 6 4.727 1.426 0.891 0.562 0.800 0.400 N 0.922 6 1.537 1.297 0.545 0.100 0.800 0.200 CB 0.714 ? Z: 8 7.393 1.829 0.175 0.588 1.000 0.714 N 1.195 8 residues pruned to eliminate duplicates Z: 6 4.559 1.467 0.550 0.574 0.800 0.600 CB 1.044 Z: 10 2.595 1.458 0.080 0.258 0.667 0.444 CB 1.088 4 residues pruned to eliminate duplicates Z: 8 10.266 1.653 0.491 0.858 1.000 0.714 CB 1.159 Z: 11 4.390 1.679 -0.021 0.446 0.900 0.500 CB 0.992 11 residues pruned to eliminate duplicates 6 1.997 1.340 0.362 0.338 0.800 0.200 N 0.730 ? Z: 8 6.422 1.508 0.264 0.840 0.857 0.571 O 1.108 7 residues pruned to eliminate duplicates Z: 6 3.430 1.461 0.724 0.390 0.600 0.400 CB 1.140 Z: 7 2.353 1.666 0.007 0.287 0.667 0.500 CB 1.092 6 1.916 1.258 0.311 0.470 0.600 0.600 N 0.894 ? Z: 10 4.345 1.556 0.136 0.471 0.778 0.667 CB 1.084 Z: 9 3.081 1.488 0.459 0.408 0.750 0.375 CB 0.737 6 1.864 1.145 0.414 0.348 0.800 0.400 N 0.759 ? Z: 10 4.399 1.607 0.438 0.890 0.778 0.778 CB 0.587 7 residues pruned to eliminate duplicates Z: 10 3.564 1.546 0.138 0.286 0.778 0.667 CB 1.104 6 1.039 1.236 -0.210 0.298 0.800 0.400 N 0.745 ? Z: 6 3.373 1.373 1.103 0.359 0.600 0.600 O 1.014 6 1.113 1.508 0.334 0.159 0.400 0.400 O 0.939 ? Z: 8 4.297 1.569 0.216 0.844 1.000 1.000 CB 0.633 Z: 8 2.604 1.164 0.509 0.279 0.857 0.714 N 0.840 Z: 6 3.842 1.439 0.473 0.297 0.800 0.400 N 1.271 Z: 6 2.110 1.234 0.675 0.192 0.800 0.400 N 0.824 Using tripeptides from previous cycle as seeds Z: 11 4.235 1.651 0.199 0.286 0.700 0.500 CB 1.229 6 residues pruned to eliminate duplicates Z: 6 2.747 1.397 0.850 0.274 0.800 0.400 CB 0.767 Z: 8 9.726 1.668 0.277 0.819 1.000 0.714 CB 1.308 6 residues pruned to eliminate duplicates Z: 8 9.516 1.655 0.264 0.875 1.000 1.000 N 1.250 8 residues pruned to eliminate duplicates Z: 7 4.884 1.554 0.294 0.700 0.833 0.667 N 0.992 7 residues pruned to eliminate duplicates Z: 8 7.336 1.752 0.421 0.578 0.714 0.571 CB 1.447 8 residues pruned to eliminate duplicates Z: 10 9.648 1.684 0.270 0.785 0.889 0.667 CB 1.317 8 residues pruned to eliminate duplicates Z: 7 10.794 1.580 0.887 0.821 1.000 1.000 N 1.119 7 residues pruned to eliminate duplicates Z: 8 9.490 1.652 0.662 0.742 0.857 0.714 CB 1.227 8 residues pruned to eliminate duplicates Z: 6 2.457 1.664 0.079 0.677 1.000 1.000 CB 0.520 3 residues pruned to eliminate duplicates Z: 8 5.182 1.669 0.082 0.898 1.000 0.857 CB 0.776 8 residues pruned to eliminate duplicates Z: 9 5.454 1.684 0.084 0.842 1.000 0.750 CB 0.787 9 residues pruned to eliminate duplicates Z: 8 5.310 1.727 0.199 0.802 1.000 0.714 CB 0.744 8 residues pruned to eliminate duplicates Z: 7 4.536 1.738 0.071 0.851 1.000 1.000 CB 0.737 7 residues pruned to eliminate duplicates Z: 8 7.131 1.726 0.406 0.842 1.000 0.857 CB 0.827 9 residues pruned to eliminate duplicates Z: 8 5.711 1.686 0.241 0.814 1.000 0.857 CB 0.785 8 residues pruned to eliminate duplicates Z: 8 7.486 1.875 0.301 0.374 0.857 0.714 CB 1.548 11 residues pruned to eliminate duplicates Z: 8 6.676 1.942 0.147 0.444 0.857 0.571 CB 1.400 8 residues pruned to eliminate duplicates Z: 9 6.783 1.849 0.222 0.389 0.875 0.625 CB 1.364 14 residues pruned to eliminate duplicates Z: 6 3.678 1.594 0.021 0.447 1.000 0.600 O 1.067 6 residues pruned to eliminate duplicates Z: 7 10.097 2.000 0.240 0.516 1.000 0.667 CB 1.636 9 residues pruned to eliminate duplicates Z: 6 4.056 1.611 0.132 0.404 1.000 0.800 N 1.100 6 residues pruned to eliminate duplicates Z: 11 3.417 1.774 0.372 0.215 0.500 0.200 CB 1.242 Z: 8 4.956 1.691 0.134 0.227 1.000 0.143 CB 1.344 Z: 9 12.964 1.792 0.479 0.903 1.000 1.000 CB 1.232 12 residues pruned to eliminate duplicates Z: 9 11.177 1.824 0.409 0.876 1.000 1.000 CB 1.117 9 residues pruned to eliminate duplicates Z: 8 9.830 1.802 0.294 0.705 1.000 0.429 N 1.323 8 residues pruned to eliminate duplicates Z: 10 8.443 1.801 0.477 0.775 1.000 0.667 CB 0.830 10 residues pruned to eliminate duplicates Z: 10 7.691 1.782 0.420 0.785 0.889 0.444 CB 0.887 10 residues pruned to eliminate duplicates Z: 12 9.514 1.690 0.589 0.738 1.000 0.909 CB 0.863 11 residues pruned to eliminate duplicates Z: 10 12.066 1.764 0.437 0.872 1.000 0.667 CB 1.157 10 residues pruned to eliminate duplicates Z: 9 9.470 1.683 0.343 0.829 1.000 0.500 CB 1.115 9 residues pruned to eliminate duplicates Z: 9 3.019 1.844 0.147 0.298 0.625 0.250 CB 1.012 5 residues pruned to eliminate duplicates Z: 18 7.173 1.773 0.331 0.323 0.824 0.294 CB 1.088 13 residues pruned to eliminate duplicates Z: 6 3.448 1.520 0.419 0.207 0.800 0.600 CB 1.264 6 residues pruned to eliminate duplicates Z: 12 4.856 1.892 0.358 0.305 0.727 0.364 CB 0.973 12 residues pruned to eliminate duplicates Z: 15 6.082 1.905 0.250 0.243 0.714 0.286 CB 1.286 15 residues pruned to eliminate duplicates Z: 13 3.103 1.840 0.104 0.250 0.583 0.333 CB 1.008 13 residues pruned to eliminate duplicates Z: 16 7.050 1.900 0.493 0.313 0.867 0.400 CB 0.911 16 residues pruned to eliminate duplicates Z: 15 6.065 1.874 0.351 0.212 0.714 0.286 CB 1.260 13 residues pruned to eliminate duplicates Z: 12 6.985 1.927 0.646 0.243 0.818 0.364 CB 1.093 14 residues pruned to eliminate duplicates Z: 9 8.069 1.808 0.369 0.567 0.875 0.625 N 1.235 7 residues pruned to eliminate duplicates Z: 10 7.518 1.699 0.412 0.664 0.778 0.556 CB 1.154 10 residues pruned to eliminate duplicates Z: 8 3.728 1.674 0.133 0.464 0.714 0.429 O 1.079 7 residues pruned to eliminate duplicates Z: 7 7.261 1.657 0.134 0.762 1.000 0.667 O 1.250 7 residues pruned to eliminate duplicates Z: 23 6.898 1.630 0.300 0.364 0.727 0.409 CB 1.105 25 residues pruned to eliminate duplicates Z: 7 10.742 1.800 0.508 0.833 0.833 0.667 CB 1.454 7 residues pruned to eliminate duplicates Z: 8 9.601 1.747 0.460 0.682 0.857 0.714 CB 1.404 8 residues pruned to eliminate duplicates Z: 9 4.683 1.700 0.344 0.658 0.500 0.250 O 1.252 9 residues pruned to eliminate duplicates Z: 16 8.625 1.763 0.245 0.484 0.800 0.533 CB 1.289 16 residues pruned to eliminate duplicates Z: 13 5.817 1.565 0.693 0.361 0.750 0.583 CB 0.982 Z: 7 6.107 1.521 0.729 0.778 0.833 0.833 CB 0.891 8 residues pruned to eliminate duplicates Z: 7 3.092 1.460 0.699 0.575 0.833 0.667 CB 0.568 7 residues pruned to eliminate duplicates Z: 6 5.239 1.595 0.517 0.669 0.800 0.200 CB 1.036 6 residues pruned to eliminate duplicates 114 residues left after pruning, divided into chains as follows: A: 17 B: 8 C: 10 D: 8 E: 10 F: 9 G: 7 H: 10 I: 28 J: 7 CC for partial structure against native data = 17.05 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.434, Connect. = 0.628 for dens.mod. cycle 1 = 0.300, Contrast = 0.504, Connect. = 0.657 for dens.mod. cycle 2 = 0.300, Contrast = 0.577, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.591, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.599, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.603, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.606, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.607, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, Connect. = 0.722 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 473 unique residues taking solvent into account 186 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 5.900 1.570 0.130 0.813 1.000 0.857 N 0.957 B: 10 3.943 1.647 -0.014 0.351 0.778 0.667 CB 1.223 C: 10 5.944 1.643 0.217 0.353 0.889 0.444 CB 1.306 D: 6 3.791 1.734 0.155 0.298 0.800 0.400 O 1.327 E: 8 5.917 1.839 0.131 0.486 0.714 0.286 CB 1.528 F: 9 8.590 1.616 0.507 0.834 0.875 0.750 CB 1.068 G: 6 3.965 1.709 -0.170 0.479 1.000 0.800 O 1.277 6 residues pruned to eliminate duplicates H: 8 2.163 1.523 0.233 0.345 0.714 0.429 CB 0.722 I: 7 4.847 1.678 0.270 0.774 0.833 0.500 CB 0.875 J: 6 2.859 1.583 0.097 0.517 0.800 0.400 O 0.904 K: 8 2.545 1.484 0.219 0.349 0.571 0.429 N 1.096 L: 8 6.774 1.796 -0.144 0.835 1.000 0.857 CB 1.248 M: 14 6.229 1.713 0.343 0.284 0.769 0.231 N 1.245 N: 6 2.081 1.732 -0.133 0.486 0.800 0.800 CB 0.786 6 residues pruned to eliminate duplicates O: 7 3.281 1.613 0.359 0.331 0.667 0.333 CB 1.103 P: 8 7.717 1.685 0.342 0.520 1.000 0.571 N 1.266 Q: 6 4.359 1.610 0.285 0.536 0.800 0.600 CB 1.137 R: 6 2.429 1.508 0.797 0.471 0.800 0.400 CB 0.516 S: 13 4.118 1.716 0.087 0.270 0.667 0.417 O 1.240 T: 10 3.625 1.735 -0.091 0.381 0.667 0.556 CB 1.305 10 residues pruned to eliminate duplicates U: 8 9.513 1.850 0.258 0.882 1.000 1.000 CB 1.118 6 residues pruned to eliminate duplicates V: 8 2.883 1.476 0.341 0.213 0.714 0.571 CB 1.082 W: 7 2.577 1.706 0.322 0.543 0.833 0.500 CB 0.537 X: 23 5.457 1.845 0.105 0.327 0.682 0.500 CB 1.012 14 residues pruned to eliminate duplicates Y: 7 5.739 1.845 0.012 0.831 1.000 0.833 CB 0.943 14 residues pruned to eliminate duplicates Z: 10 4.498 1.621 0.570 0.308 0.667 0.333 O 1.094 Z: 6 5.935 1.732 -0.037 0.750 1.000 0.600 O 1.273 Z: 7 11.851 1.760 0.475 0.853 1.000 0.833 CB 1.378 7 residues pruned to eliminate duplicates Z: 6 5.178 1.766 0.271 0.608 0.800 0.400 CB 1.164 Z: 10 3.985 1.573 0.259 0.375 0.889 0.556 CB 0.863 Z: 9 8.359 1.788 0.755 0.569 0.750 0.750 CB 1.175 31 residues pruned to eliminate duplicates Z: 7 3.383 1.646 0.141 0.375 0.667 0.500 N 1.262 7 residues pruned to eliminate duplicates Z: 8 5.016 1.425 0.480 0.446 0.857 0.714 N 1.108 Z: 8 4.813 1.498 0.861 0.505 0.857 0.571 CB 0.758 Z: 8 6.140 1.551 0.228 0.493 1.000 0.286 C 1.228 Z: 10 5.955 1.606 0.503 0.690 0.889 0.778 CB 0.777 Z: 9 5.995 1.665 0.048 0.764 0.875 0.750 N 1.098 9 residues pruned to eliminate duplicates Z: 15 6.040 1.698 0.361 0.252 0.714 0.357 CB 1.302 13 residues pruned to eliminate duplicates Z: 7 2.373 1.438 0.428 0.240 0.667 0.500 CB 0.956 Z: 6 6.165 1.525 0.322 0.693 1.000 0.400 N 1.146 Z: 6 6.157 1.375 0.541 0.673 1.000 0.600 N 1.108 3 residues pruned to eliminate duplicates Z: 6 3.914 1.708 0.066 0.875 1.000 1.000 CB 0.699 Z: 10 4.223 1.626 -0.122 0.408 0.778 0.556 CB 1.396 5 residues pruned to eliminate duplicates Z: 6 3.333 1.098 1.016 0.669 0.800 0.800 N 0.720 Z: 7 8.287 1.554 0.442 0.644 1.000 0.833 O 1.320 Z: 15 8.084 1.655 0.465 0.596 0.857 0.786 CB 0.948 9 residues pruned to eliminate duplicates Z: 9 5.898 1.657 0.276 0.693 0.875 0.750 CB 0.945 Z: 22 4.784 1.700 0.232 0.243 0.667 0.381 CB 1.007 20 residues pruned to eliminate duplicates Z: 6 5.812 1.645 0.305 0.499 1.000 0.400 CB 1.211 Using tripeptides from previous cycle as seeds Z: 12 5.730 1.739 0.405 0.286 0.727 0.273 CB 1.237 14 residues pruned to eliminate duplicates Z: 6 4.279 1.528 0.384 0.352 1.000 0.400 N 1.063 6 residues pruned to eliminate duplicates Z: 13 4.359 1.796 0.463 0.214 0.500 0.333 CB 1.342 13 residues pruned to eliminate duplicates Z: 19 6.563 1.810 0.144 0.334 0.722 0.278 CB 1.240 23 residues pruned to eliminate duplicates 6 1.827 1.766 0.481 0.264 0.400 0.200 CB 1.022 ? Z: 6 4.429 1.480 0.506 0.471 0.800 0.200 N 1.144 6 residues pruned to eliminate duplicates Z: 6 3.580 1.886 0.286 0.662 0.800 0.200 CB 0.710 6 residues pruned to eliminate duplicates Z: 16 5.751 1.851 0.141 0.392 0.733 0.400 CB 1.075 16 residues pruned to eliminate duplicates Z: 7 4.473 1.937 0.481 0.613 0.833 0.167 CB 0.686 Z: 8 5.299 1.751 -0.015 0.500 0.857 0.143 N 1.354 16 residues pruned to eliminate duplicates Z: 8 6.480 1.783 0.189 0.670 0.714 0.571 N 1.383 8 residues pruned to eliminate duplicates Z: 8 9.575 1.880 0.160 0.655 1.000 0.714 CB 1.437 8 residues pruned to eliminate duplicates Z: 6 5.411 1.595 0.551 0.361 0.800 0.400 CA 1.421 10 residues pruned to eliminate duplicates Z: 9 6.577 1.744 0.072 0.718 1.000 0.375 CB 1.022 15 residues pruned to eliminate duplicates Z: 7 4.940 1.778 -0.185 0.538 1.000 0.833 CB 1.341 7 residues pruned to eliminate duplicates Z: 6 7.857 2.050 -0.122 0.845 1.000 0.800 CB 1.451 6 residues pruned to eliminate duplicates Z: 6 5.857 1.749 -0.092 0.668 1.000 0.600 O 1.413 6 residues pruned to eliminate duplicates Z: 6 9.747 1.964 0.058 0.862 1.000 1.000 CB 1.540 6 residues pruned to eliminate duplicates Z: 9 10.608 1.691 0.298 0.775 1.000 0.750 CB 1.341 9 residues pruned to eliminate duplicates Z: 8 10.856 1.606 0.819 0.814 1.000 0.571 CB 1.069 8 residues pruned to eliminate duplicates Z: 8 8.413 1.646 0.346 0.830 1.000 0.857 CB 1.079 8 residues pruned to eliminate duplicates Z: 12 6.691 1.643 0.257 0.728 0.818 0.636 CB 0.973 6 residues pruned to eliminate duplicates Z: 7 4.812 1.795 0.148 0.842 0.833 0.500 CB 0.852 9 residues pruned to eliminate duplicates Z: 9 7.457 1.734 0.237 0.845 1.000 0.750 CB 0.914 9 residues pruned to eliminate duplicates Z: 9 4.114 1.808 0.027 0.730 0.875 0.750 CB 0.728 9 residues pruned to eliminate duplicates Z: 9 7.150 1.813 0.247 0.901 1.000 0.750 CB 0.798 9 residues pruned to eliminate duplicates Z: 9 6.551 1.704 0.247 0.815 0.875 0.750 CB 0.948 9 residues pruned to eliminate duplicates Z: 9 7.298 1.807 0.224 0.869 0.875 0.750 CB 0.974 9 residues pruned to eliminate duplicates Z: 8 6.678 1.712 0.197 0.413 1.000 0.571 O 1.349 8 residues pruned to eliminate duplicates Z: 6 7.146 1.442 0.688 0.494 1.000 0.800 O 1.320 6 residues pruned to eliminate duplicates Z: 8 11.008 1.769 0.505 0.852 1.000 0.714 CB 1.156 8 residues pruned to eliminate duplicates Z: 9 9.429 1.786 0.546 0.633 0.875 0.625 CB 1.218 9 residues pruned to eliminate duplicates Z: 8 8.072 1.808 0.610 0.582 0.857 0.286 CB 1.130 8 residues pruned to eliminate duplicates Z: 6 7.715 1.958 0.356 0.850 0.800 0.800 CB 1.203 6 residues pruned to eliminate duplicates Z: 7 9.220 1.993 0.481 0.722 0.833 0.667 CB 1.253 7 residues pruned to eliminate duplicates Z: 14 8.227 1.690 0.699 0.569 0.846 0.538 CB 0.879 14 residues pruned to eliminate duplicates Z: 10 11.188 1.816 0.669 0.778 1.000 0.778 CB 0.962 10 residues pruned to eliminate duplicates Z: 7 7.322 1.625 0.438 0.794 1.000 0.500 CB 0.989 7 residues pruned to eliminate duplicates Z: 12 3.366 1.768 0.048 0.237 0.727 0.182 CB 1.021 12 residues pruned to eliminate duplicates Z: 13 3.425 1.554 0.203 0.305 0.750 0.250 CB 0.875 10 residues pruned to eliminate duplicates 6 1.136 1.787 0.046 0.236 0.400 0.000 CB 0.923 ? Z: 6 3.338 1.745 -0.023 0.372 0.800 0.800 CB 1.255 Z: 16 4.573 1.877 0.067 0.202 0.667 0.333 CB 1.260 26 residues pruned to eliminate duplicates Z: 6 5.589 1.822 0.381 0.499 1.000 0.400 N 0.994 6 residues pruned to eliminate duplicates Z: 20 6.193 1.913 0.132 0.295 0.737 0.368 CB 1.120 20 residues pruned to eliminate duplicates Z: 22 6.785 1.832 0.238 0.270 0.714 0.429 CB 1.187 22 residues pruned to eliminate duplicates Z: 11 8.154 1.757 0.483 0.424 0.800 0.400 CB 1.338 11 residues pruned to eliminate duplicates Z: 11 8.432 1.750 0.572 0.560 0.700 0.500 CB 1.306 12 residues pruned to eliminate duplicates Z: 10 5.004 1.628 0.147 0.508 0.778 0.444 CB 1.139 10 residues pruned to eliminate duplicates Z: 9 5.905 1.690 0.529 0.359 0.750 0.125 N 1.254 9 residues pruned to eliminate duplicates Z: 13 5.099 1.594 0.463 0.404 0.667 0.417 CB 1.048 13 residues pruned to eliminate duplicates Z: 24 8.792 1.825 0.385 0.309 0.696 0.348 CB 1.289 23 residues pruned to eliminate duplicates Z: 7 13.898 1.819 0.682 0.810 1.000 0.833 CB 1.416 7 residues pruned to eliminate duplicates Z: 7 12.293 1.808 0.462 0.842 1.000 0.833 CB 1.416 7 residues pruned to eliminate duplicates Z: 18 7.141 1.741 0.431 0.328 0.647 0.412 CB 1.298 18 residues pruned to eliminate duplicates Z: 8 7.258 1.486 0.904 0.639 0.857 0.429 CB 0.994 Z: 8 5.239 1.351 0.556 0.686 0.857 0.571 O 0.927 8 residues pruned to eliminate duplicates Z: 8 2.676 1.439 0.427 0.240 0.571 0.429 O 1.165 8 residues pruned to eliminate duplicates Z: 8 3.757 1.654 0.512 0.428 0.571 0.429 CB 1.072 7 residues pruned to eliminate duplicates 114 residues left after pruning, divided into chains as follows: A: 6 B: 19 C: 8 D: 10 E: 10 F: 14 G: 29 H: 18 CC for partial structure against native data = 17.70 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.443, Connect. = 0.628 for dens.mod. cycle 1 = 0.300, Contrast = 0.511, Connect. = 0.658 for dens.mod. cycle 2 = 0.300, Contrast = 0.585, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.598, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.605, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.608, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.610, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.611, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.610, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 958 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 191 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.445 1.841 -0.275 0.859 1.000 0.800 CB 1.342 B: 8 7.330 1.721 0.245 0.698 0.857 0.714 N 1.259 C: 6 5.405 1.573 0.095 0.771 1.000 1.000 CB 1.104 D: 11 5.564 1.663 0.206 0.337 0.900 0.400 CB 1.164 E: 8 8.525 1.852 0.176 0.675 0.857 0.714 N 1.469 8 residues pruned to eliminate duplicates F: 9 5.724 1.598 0.123 0.839 1.000 0.750 CB 0.842 6 residues pruned to eliminate duplicates G: 25 7.609 1.869 0.259 0.256 0.708 0.417 CB 1.232 H: 8 11.559 1.844 0.291 0.744 1.000 0.714 N 1.475 I: 7 4.637 1.700 0.335 0.453 0.833 0.667 CB 1.051 J: 11 7.786 1.717 0.601 0.459 0.900 0.400 CB 1.037 9 residues pruned to eliminate duplicates K: 8 9.701 1.646 0.361 0.815 1.000 0.429 CB 1.245 L: 7 9.261 1.765 0.787 0.756 0.833 0.833 CB 1.146 7 residues pruned to eliminate duplicates M: 13 5.226 1.798 0.197 0.382 0.667 0.417 CB 1.193 N: 17 4.623 1.646 0.261 0.221 0.688 0.188 N 1.123 17 residues pruned to eliminate duplicates O: 12 5.747 1.704 0.290 0.367 0.818 0.545 CB 1.111 13 residues pruned to eliminate duplicates P: 7 7.456 1.841 0.190 0.818 0.833 0.667 CB 1.265 8 residues pruned to eliminate duplicates Q: 7 4.820 1.551 0.442 0.615 0.833 0.500 CB 0.946 6 1.782 1.702 0.040 0.404 0.600 0.400 CB 0.830 ? R: 7 7.429 1.757 -0.051 0.841 1.000 0.833 N 1.356 8 residues pruned to eliminate duplicates S: 7 6.105 1.778 0.242 0.427 1.000 0.667 N 1.217 7 residues pruned to eliminate duplicates T: 6 2.554 1.355 0.580 0.305 0.600 0.600 O 1.105 U: 6 3.288 1.553 0.742 0.100 0.800 0.800 CB 1.133 V: 6 5.603 1.504 0.625 0.577 1.000 0.600 CB 0.952 W: 8 5.737 1.705 0.211 0.860 1.000 1.000 CB 0.772 X: 8 3.666 1.479 0.552 0.834 0.714 0.714 CB 0.633 Y: 12 5.273 1.642 0.574 0.156 0.818 0.545 CB 1.146 Z: 12 5.301 1.734 0.155 0.278 0.909 0.364 O 1.128 12 residues pruned to eliminate duplicates Z: 8 6.397 1.618 0.159 0.880 1.000 1.000 O 0.934 8 residues pruned to eliminate duplicates Z: 9 5.080 1.755 0.174 0.844 1.000 1.000 CB 0.649 Z: 7 4.059 1.451 0.394 0.540 0.833 0.500 CB 0.945 Z: 7 2.091 1.280 0.350 0.374 0.667 0.500 N 0.848 Z: 6 9.444 1.593 0.932 0.824 1.000 0.600 CB 1.036 Z: 6 3.137 1.389 0.841 0.239 0.800 0.400 CB 0.928 Z: 20 5.616 1.839 0.523 0.267 0.632 0.263 CB 0.950 20 residues pruned to eliminate duplicates Z: 6 7.505 1.695 0.324 0.673 1.000 0.600 N 1.274 7 residues pruned to eliminate duplicates Z: 9 5.053 1.638 0.569 0.650 0.875 0.500 CB 0.691 8 residues pruned to eliminate duplicates Z: 9 7.020 1.702 0.097 0.676 0.875 0.750 N 1.293 9 residues pruned to eliminate duplicates Z: 8 7.412 1.878 -0.014 0.532 1.000 0.429 CB 1.466 8 residues pruned to eliminate duplicates Z: 7 6.995 1.661 0.700 0.535 1.000 1.000 CB 0.978 Z: 9 4.164 1.575 0.227 0.325 0.875 0.625 CB 1.056 Z: 6 3.917 1.658 0.546 0.221 0.800 0.400 CB 1.186 Using tripeptides from previous cycle as seeds Z: 7 3.333 1.801 -0.122 0.386 0.833 0.333 CB 1.166 Z: 11 6.105 1.359 0.978 0.518 0.700 0.400 CB 1.008 Z: 15 7.026 1.830 0.250 0.321 0.786 0.571 CB 1.273 Z: 6 3.308 1.771 0.142 0.268 0.800 0.200 CB 1.190 6 residues pruned to eliminate duplicates Z: 15 7.700 1.911 0.119 0.300 0.786 0.357 CB 1.530 32 residues pruned to eliminate duplicates Z: 6 5.122 1.682 0.276 0.521 1.000 0.800 CB 1.045 6 residues pruned to eliminate duplicates Z: 20 6.717 1.800 0.157 0.284 0.684 0.368 CB 1.380 20 residues pruned to eliminate duplicates Z: 21 7.514 1.855 0.251 0.268 0.700 0.350 CB 1.346 21 residues pruned to eliminate duplicates Z: 8 8.896 1.905 0.063 0.746 0.857 0.714 N 1.554 8 residues pruned to eliminate duplicates Z: 8 10.027 1.774 0.167 0.885 1.000 0.857 CB 1.322 Z: 7 5.063 1.862 0.133 0.875 0.833 0.833 CB 0.855 12 residues pruned to eliminate duplicates Z: 9 5.573 1.716 -0.065 0.882 1.000 0.875 CB 0.889 9 residues pruned to eliminate duplicates Z: 10 4.711 1.783 0.057 0.674 0.667 0.556 CB 1.065 10 residues pruned to eliminate duplicates Z: 9 8.898 1.864 0.227 0.874 1.000 0.875 CB 1.001 9 residues pruned to eliminate duplicates Z: 8 6.595 1.834 0.001 0.881 1.000 0.857 CB 0.983 8 residues pruned to eliminate duplicates Z: 7 6.978 1.760 0.224 0.406 1.000 0.500 O 1.458 6 residues pruned to eliminate duplicates Z: 8 14.900 1.827 0.748 0.773 1.000 1.000 CB 1.386 10 residues pruned to eliminate duplicates Z: 7 13.022 1.872 0.616 0.772 1.000 0.833 CB 1.382 7 residues pruned to eliminate duplicates Z: 10 8.875 1.723 0.554 0.550 0.889 0.667 CB 1.184 10 residues pruned to eliminate duplicates Z: 8 10.022 1.832 0.551 0.884 1.000 1.000 CB 0.964 8 residues pruned to eliminate duplicates Z: 9 11.837 1.866 0.693 0.767 1.000 0.875 CB 1.046 9 residues pruned to eliminate duplicates Z: 10 10.235 1.704 0.706 0.699 0.778 0.778 CB 1.258 10 residues pruned to eliminate duplicates Z: 9 12.814 1.831 0.588 0.819 1.000 0.750 CB 1.180 8 residues pruned to eliminate duplicates Z: 8 9.633 1.779 0.448 0.855 1.000 0.857 CB 1.042 8 residues pruned to eliminate duplicates Z: 12 7.934 1.781 0.603 0.588 0.909 0.545 CB 0.847 12 residues pruned to eliminate duplicates Z: 10 8.570 1.723 0.783 0.428 0.889 0.556 CB 1.127 10 residues pruned to eliminate duplicates Z: 11 9.555 1.736 0.595 0.476 0.900 0.700 CB 1.242 11 residues pruned to eliminate duplicates Z: 8 3.329 1.853 0.378 0.192 0.714 0.286 CB 0.996 8 residues pruned to eliminate duplicates Z: 10 2.563 1.777 0.196 0.217 0.556 0.333 CB 1.009 10 residues pruned to eliminate duplicates Z: 7 3.019 1.981 0.187 0.198 0.667 0.500 CB 1.127 7 residues pruned to eliminate duplicates Z: 8 9.380 1.560 0.872 0.462 1.000 0.571 CB 1.262 14 residues pruned to eliminate duplicates Z: 12 3.619 1.716 0.510 0.105 0.636 0.273 CB 1.094 12 residues pruned to eliminate duplicates Z: 8 3.863 1.919 0.456 0.187 0.571 0.286 CB 1.332 8 residues pruned to eliminate duplicates Z: 11 5.427 1.890 0.489 0.154 0.800 0.200 CB 1.166 11 residues pruned to eliminate duplicates Z: 23 9.180 1.892 0.398 0.185 0.818 0.182 CB 1.320 23 residues pruned to eliminate duplicates Z: 9 9.041 1.803 0.297 0.684 0.875 0.750 CB 1.319 9 residues pruned to eliminate duplicates Z: 7 6.844 1.741 0.548 0.711 0.667 0.667 CB 1.284 7 residues pruned to eliminate duplicates Z: 9 10.579 1.734 0.473 0.769 0.875 0.625 CB 1.318 13 residues pruned to eliminate duplicates Z: 8 6.057 1.481 0.485 0.689 0.857 0.571 CB 1.021 8 residues pruned to eliminate duplicates Z: 14 4.855 1.788 0.402 0.220 0.615 0.385 CB 1.213 14 residues pruned to eliminate duplicates Z: 10 7.222 1.768 0.234 0.591 0.778 0.444 CB 1.301 10 residues pruned to eliminate duplicates Z: 7 8.292 1.802 0.358 0.623 1.000 0.667 CB 1.231 7 residues pruned to eliminate duplicates Z: 6 8.729 1.715 0.307 0.821 1.000 0.400 CB 1.319 6 residues pruned to eliminate duplicates Z: 9 7.793 1.582 0.904 0.620 0.875 0.500 CB 0.933 7 residues pruned to eliminate duplicates Z: 8 10.240 1.599 0.731 0.734 1.000 0.571 CB 1.133 8 residues pruned to eliminate duplicates Z: 8 8.191 1.603 0.678 0.778 1.000 0.571 CB 0.901 8 residues pruned to eliminate duplicates Z: 6 4.838 1.672 0.318 0.407 0.800 0.400 N 1.354 6 residues pruned to eliminate duplicates Z: 14 5.897 1.695 0.458 0.359 0.615 0.154 CB 1.252 14 residues pruned to eliminate duplicates Z: 8 5.700 1.743 0.325 0.454 0.714 0.429 N 1.370 8 residues pruned to eliminate duplicates Z: 11 6.922 1.709 0.196 0.572 0.800 0.500 CB 1.249 11 residues pruned to eliminate duplicates Z: 6 3.508 1.596 0.177 0.405 0.800 0.600 N 1.154 Z: 7 5.146 1.865 -0.060 0.623 0.833 0.333 N 1.281 9 residues pruned to eliminate duplicates Z: 6 3.693 1.877 -0.362 0.757 1.000 0.600 CB 1.098 6 residues pruned to eliminate duplicates Z: 9 4.791 1.687 0.090 0.590 0.750 0.750 CB 1.126 9 residues pruned to eliminate duplicates Z: 7 7.388 1.839 0.064 0.831 1.000 0.667 CB 1.158 7 residues pruned to eliminate duplicates Z: 9 4.837 1.733 0.237 0.699 0.750 0.625 CB 0.887 9 residues pruned to eliminate duplicates 105 residues left after pruning, divided into chains as follows: A: 6 B: 20 C: 8 D: 10 E: 12 F: 9 G: 29 H: 11 CC for partial structure against native data = 15.98 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.442, Connect. = 0.624 for dens.mod. cycle 1 = 0.300, Contrast = 0.514, Connect. = 0.657 for dens.mod. cycle 2 = 0.300, Contrast = 0.588, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.601, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.607, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.610, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.612, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.612, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.613, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.612, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 964 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 191 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.673 1.969 0.415 0.472 0.600 0.600 CB 1.011 B: 7 10.096 1.913 0.088 0.831 1.000 0.833 N 1.488 C: 11 4.810 1.443 0.584 0.520 0.800 0.400 CB 0.815 D: 10 11.172 1.854 0.555 0.825 0.889 0.778 CB 1.097 E: 6 2.436 1.682 -0.040 0.291 0.600 0.400 CB 1.423 F: 9 8.357 1.755 0.132 0.825 1.000 0.750 CB 1.123 G: 6 3.994 1.686 0.033 0.797 0.800 0.800 CB 0.989 H: 15 6.908 1.851 0.256 0.346 0.714 0.429 CB 1.314 I: 7 7.930 1.794 0.014 0.889 1.000 0.833 N 1.281 8 residues pruned to eliminate duplicates J: 9 4.013 1.808 0.392 0.178 0.750 0.625 CB 1.109 9 residues pruned to eliminate duplicates K: 6 5.471 1.561 0.155 0.848 1.000 0.800 O 1.006 6 residues pruned to eliminate duplicates L: 16 6.104 1.777 0.182 0.364 0.667 0.333 CB 1.303 15 residues pruned to eliminate duplicates M: 6 4.343 1.880 0.079 0.537 0.800 0.600 CB 1.154 N: 7 5.243 1.486 0.787 0.407 0.833 0.500 CB 1.067 O: 8 4.182 1.717 -0.273 0.477 1.000 0.571 CB 1.296 6 residues pruned to eliminate duplicates P: 8 5.347 1.712 0.411 0.754 0.857 0.571 CB 0.779 Q: 9 4.438 1.432 0.652 0.254 0.875 0.375 CB 1.005 R: 7 4.424 1.995 0.412 0.266 0.667 0.333 CB 1.256 S: 6 3.283 1.519 0.567 0.340 0.800 0.800 CB 0.918 T: 8 10.008 1.745 0.486 0.791 1.000 0.571 CB 1.130 U: 6 2.627 1.725 0.095 0.310 0.600 0.400 CB 1.279 V: 8 5.697 1.657 0.163 0.896 1.000 0.857 CB 0.800 W: 6 2.577 1.351 0.440 0.296 0.800 0.600 CB 0.930 X: 9 5.213 1.771 0.423 0.343 0.750 0.250 CB 1.156 Y: 6 3.603 1.637 0.154 0.630 0.800 0.600 CB 0.943 6 residues pruned to eliminate duplicates 6 1.886 1.598 -0.058 0.382 0.800 0.400 CB 0.794 ? Z: 11 2.764 1.622 0.010 0.298 0.600 0.400 CB 1.115 Z: 7 8.779 1.966 0.530 0.709 0.833 0.833 CB 1.182 7 residues pruned to eliminate duplicates Z: 15 8.846 1.828 0.607 0.290 0.786 0.571 CB 1.295 11 residues pruned to eliminate duplicates Z: 11 8.015 1.736 0.402 0.735 0.800 0.700 CB 1.054 11 residues pruned to eliminate duplicates Z: 6 2.884 1.264 0.020 0.577 1.000 0.400 CB 0.929 Z: 7 5.791 1.828 -0.132 0.746 0.833 0.667 CB 1.435 7 residues pruned to eliminate duplicates Z: 7 4.936 1.474 1.193 0.332 0.667 0.333 N 1.124 Z: 6 2.188 1.293 0.321 0.287 0.800 0.400 CA 0.910 Z: 7 2.811 1.602 0.548 0.237 0.667 0.500 CB 0.942 Z: 6 2.446 1.453 0.130 0.459 0.800 0.600 N 0.869 7 1.019 1.453 -0.224 0.449 0.833 0.667 CB 0.467 ? Z: 20 6.576 1.919 0.222 0.171 0.737 0.211 CB 1.301 19 residues pruned to eliminate duplicates Z: 21 6.685 1.794 0.441 0.256 0.550 0.250 CB 1.391 Z: 7 5.076 1.711 0.195 0.497 0.667 0.333 CB 1.525 Z: 6 3.133 1.343 0.293 0.546 0.800 0.800 CB 0.965 Z: 14 6.034 1.466 0.294 0.809 0.923 0.769 CB 0.730 9 residues pruned to eliminate duplicates Z: 6 2.403 1.642 0.612 0.216 1.000 0.800 CB 0.567 Z: 8 2.842 1.518 0.553 0.334 0.571 0.571 CB 0.956 Z: 10 6.616 1.687 0.306 0.476 0.889 0.556 CB 1.154 Z: 7 4.445 1.592 0.119 0.401 0.833 0.500 N 1.356 Z: 7 7.679 1.732 0.638 0.763 0.833 0.500 CB 1.050 7 residues pruned to eliminate duplicates Z: 8 2.710 1.515 0.254 0.411 0.571 0.571 CB 1.036 4 residues pruned to eliminate duplicates Z: 11 5.964 1.652 0.104 0.674 0.900 0.700 CB 0.979 11 residues pruned to eliminate duplicates Z: 9 2.449 1.554 0.388 0.274 0.500 0.375 CB 1.037 Using tripeptides from previous cycle as seeds Z: 9 5.025 1.277 0.621 0.699 0.875 0.375 CB 0.819 Z: 6 2.567 1.682 0.363 0.595 0.800 0.200 CB 0.572 6 residues pruned to eliminate duplicates Z: 14 6.172 1.821 0.603 0.274 0.538 0.385 N 1.407 25 residues pruned to eliminate duplicates Z: 8 5.471 1.516 0.738 0.693 0.857 0.429 CB 0.768 8 residues pruned to eliminate duplicates Z: 11 6.824 1.754 0.923 0.301 0.600 0.400 CB 1.331 11 residues pruned to eliminate duplicates Z: 15 5.483 1.726 0.534 0.172 0.571 0.357 CB 1.441 15 residues pruned to eliminate duplicates Z: 16 4.638 1.887 0.587 0.136 0.400 0.267 CB 1.571 16 residues pruned to eliminate duplicates Z: 12 6.728 1.864 0.603 0.202 0.636 0.364 CB 1.519 12 residues pruned to eliminate duplicates Z: 19 8.533 1.858 0.444 0.226 0.667 0.278 N 1.547 18 residues pruned to eliminate duplicates Z: 19 7.663 1.808 0.293 0.258 0.722 0.389 CB 1.411 19 residues pruned to eliminate duplicates Z: 21 7.719 1.806 0.377 0.248 0.700 0.350 CB 1.326 21 residues pruned to eliminate duplicates Z: 18 9.212 1.891 0.300 0.338 0.765 0.471 CB 1.418 18 residues pruned to eliminate duplicates Z: 20 7.151 1.842 0.304 0.232 0.684 0.316 CB 1.363 20 residues pruned to eliminate duplicates Z: 12 5.248 1.881 0.012 0.399 0.727 0.364 CB 1.271 12 residues pruned to eliminate duplicates Z: 16 7.718 1.902 0.240 0.319 0.667 0.400 CB 1.548 16 residues pruned to eliminate duplicates Z: 8 5.829 1.987 0.203 0.412 0.714 0.429 CB 1.415 7 residues pruned to eliminate duplicates Z: 9 8.056 1.766 0.202 0.900 1.000 1.000 CB 0.958 Z: 9 9.953 1.781 0.371 0.886 1.000 0.750 CB 1.040 9 residues pruned to eliminate duplicates Z: 8 8.689 1.763 0.026 0.884 1.000 0.857 CB 1.312 9 residues pruned to eliminate duplicates Z: 11 7.146 1.648 0.188 0.774 0.900 0.800 CB 1.006 9 residues pruned to eliminate duplicates Z: 10 5.357 1.698 -0.070 0.797 0.889 0.667 CB 0.981 10 residues pruned to eliminate duplicates Z: 12 7.542 1.696 -0.027 0.686 1.000 0.636 CB 1.162 10 residues pruned to eliminate duplicates Z: 9 7.110 1.743 0.016 0.863 1.000 0.500 CB 1.042 9 residues pruned to eliminate duplicates Z: 13 7.608 1.567 0.383 0.743 0.917 0.583 CB 0.889 13 residues pruned to eliminate duplicates Z: 6 3.807 1.484 0.639 0.276 0.800 0.400 O 1.127 Z: 11 4.699 1.733 0.132 0.215 0.900 0.500 CB 1.176 17 residues pruned to eliminate duplicates Z: 9 10.665 1.906 0.513 0.771 0.875 0.500 CB 1.176 8 residues pruned to eliminate duplicates Z: 8 11.105 1.986 0.471 0.754 0.857 0.571 CB 1.336 8 residues pruned to eliminate duplicates Z: 10 5.949 1.748 0.517 0.465 0.667 0.444 CB 1.162 10 residues pruned to eliminate duplicates Z: 8 14.799 1.910 0.666 0.833 1.000 0.857 CB 1.319 11 residues pruned to eliminate duplicates Z: 10 12.317 1.780 0.736 0.778 1.000 0.778 CB 1.040 8 residues pruned to eliminate duplicates Z: 10 12.156 1.848 0.653 0.728 1.000 0.667 CB 1.080 11 residues pruned to eliminate duplicates Z: 10 12.164 1.859 0.500 0.790 1.000 0.889 CB 1.128 10 residues pruned to eliminate duplicates Z: 6 4.812 1.511 0.921 0.301 0.800 0.200 N 1.157 6 residues pruned to eliminate duplicates Z: 21 8.915 1.865 0.385 0.241 0.750 0.350 CB 1.389 35 residues pruned to eliminate duplicates Z: 8 4.460 1.734 0.408 0.413 0.714 0.286 N 1.059 8 residues pruned to eliminate duplicates Z: 18 5.648 1.942 0.291 0.093 0.647 0.176 CB 1.424 18 residues pruned to eliminate duplicates Z: 13 3.618 1.806 0.486 0.153 0.583 0.417 CB 1.021 13 residues pruned to eliminate duplicates Z: 14 5.822 1.905 0.388 0.167 0.692 0.231 CB 1.323 14 residues pruned to eliminate duplicates Z: 18 5.050 1.888 0.241 0.172 0.647 0.235 CB 1.201 18 residues pruned to eliminate duplicates Z: 15 5.510 1.930 0.615 0.163 0.571 0.214 CB 1.248 15 residues pruned to eliminate duplicates Z: 8 3.587 1.548 0.432 0.380 0.571 0.429 CB 1.216 Z: 7 6.214 1.742 0.427 0.719 0.833 0.833 CB 1.004 Z: 29 9.610 1.887 0.432 0.246 0.750 0.393 CB 1.201 57 residues pruned to eliminate duplicates Z: 6 3.488 1.566 0.562 0.647 0.800 0.800 CB 0.695 6 residues pruned to eliminate duplicates Z: 28 7.952 1.887 0.427 0.246 0.704 0.259 CB 1.083 28 residues pruned to eliminate duplicates Z: 6 8.306 1.813 0.261 0.773 1.000 1.000 CB 1.277 Z: 10 4.124 1.780 -0.103 0.474 0.778 0.222 CB 1.137 Z: 9 5.366 1.791 -0.226 0.602 0.875 0.375 CB 1.419 16 residues pruned to eliminate duplicates Z: 8 7.880 1.781 0.126 0.834 1.000 0.714 CB 1.114 8 residues pruned to eliminate duplicates Z: 6 6.257 1.911 -0.136 0.819 1.000 0.600 CB 1.285 6 residues pruned to eliminate duplicates Z: 8 5.271 1.835 -0.155 0.666 0.857 0.571 CB 1.286 8 residues pruned to eliminate duplicates Z: 6 6.223 1.853 -0.159 0.824 1.000 1.000 N 1.349 6 residues pruned to eliminate duplicates Z: 7 6.045 1.922 -0.001 0.673 0.833 0.667 CB 1.315 Z: 8 11.537 1.727 0.433 0.831 1.000 0.714 CB 1.324 15 residues pruned to eliminate duplicates Z: 8 8.571 1.703 0.465 0.713 0.857 0.714 O 1.248 8 residues pruned to eliminate duplicates 105 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 23 D: 12 E: 12 F: 9 G: 25 H: 11 CC for partial structure against native data = 14.73 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.420, Connect. = 0.619 for dens.mod. cycle 1 = 0.300, Contrast = 0.506, Connect. = 0.654 for dens.mod. cycle 2 = 0.300, Contrast = 0.576, Connect. = 0.692 for dens.mod. cycle 3 = 0.300, Contrast = 0.591, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.600, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.604, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.606, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.607, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.608, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.608, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1010 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 186 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 10.165 1.820 0.203 0.769 1.000 0.800 O 1.636 B: 8 9.884 1.835 0.134 0.882 1.000 0.857 CB 1.299 C: 10 6.766 1.810 0.029 0.723 0.889 0.667 CB 1.113 10 residues pruned to eliminate duplicates D: 8 5.590 1.437 0.828 0.673 0.714 0.714 N 0.959 E: 7 4.552 1.701 0.106 0.247 1.000 0.500 CB 1.322 6 1.748 1.288 0.397 0.460 0.600 0.400 N 0.754 ? F: 13 7.485 1.796 0.432 0.204 1.000 0.333 O 1.194 G: 6 11.210 1.853 0.384 0.768 1.000 0.600 N 1.541 5 residues pruned to eliminate duplicates H: 9 3.317 1.697 0.286 0.377 0.875 0.375 CB 0.700 I: 15 4.378 1.829 0.296 0.165 0.714 0.214 CB 1.038 15 residues pruned to eliminate duplicates J: 6 5.965 1.837 0.243 0.823 1.000 1.000 CB 0.883 K: 7 3.921 1.659 0.450 0.295 0.667 0.500 CB 1.256 L: 16 6.945 1.670 0.284 0.455 0.800 0.533 CB 1.095 M: 15 9.955 1.988 0.340 0.322 0.786 0.357 CB 1.545 13 residues pruned to eliminate duplicates N: 13 4.994 1.673 0.084 0.364 0.833 0.417 CB 1.105 O: 6 3.952 1.558 0.318 0.624 0.800 0.600 CB 0.958 P: 6 4.089 1.713 -0.172 0.584 1.000 0.800 CB 1.190 Q: 14 6.160 1.795 0.378 0.146 0.769 0.385 N 1.390 14 residues pruned to eliminate duplicates R: 7 4.458 1.605 0.217 0.770 1.000 0.667 CB 0.733 S: 6 10.915 1.852 0.363 0.873 1.000 0.800 O 1.409 7 residues pruned to eliminate duplicates T: 18 7.601 1.762 0.158 0.366 0.824 0.412 CB 1.266 28 residues pruned to eliminate duplicates U: 10 6.784 1.694 0.249 0.522 0.889 0.556 CB 1.176 V: 9 12.122 1.910 0.441 0.823 1.000 0.750 CB 1.177 8 residues pruned to eliminate duplicates W: 8 3.958 1.505 0.310 0.387 0.714 0.571 O 1.198 X: 7 5.652 1.661 0.287 0.603 1.000 0.500 CB 0.979 Y: 16 5.810 1.772 0.111 0.385 0.667 0.533 CB 1.292 15 residues pruned to eliminate duplicates Z: 7 2.844 1.429 0.651 0.218 0.667 0.333 N 1.029 Z: 15 7.573 1.854 0.225 0.241 0.786 0.286 CB 1.531 15 residues pruned to eliminate duplicates Z: 8 2.112 1.425 0.049 0.216 0.714 0.429 N 1.044 Z: 7 5.218 1.645 0.621 0.821 0.833 0.833 CB 0.726 Z: 7 9.918 1.884 0.511 0.894 1.000 0.667 CB 1.020 Z: 6 2.195 1.492 0.377 0.625 1.000 0.600 CB 0.425 Z: 6 4.260 1.549 0.950 0.422 0.600 0.400 CB 1.140 Z: 16 4.320 1.559 0.195 0.252 0.733 0.533 CB 1.086 7 residues pruned to eliminate duplicates Z: 6 2.977 1.492 0.244 0.296 0.800 0.400 O 1.126 Z: 17 7.542 1.760 0.497 0.276 0.750 0.312 O 1.231 16 residues pruned to eliminate duplicates Z: 6 2.457 1.598 0.743 0.255 0.600 0.400 N 0.871 6 residues pruned to eliminate duplicates Z: 6 2.938 1.283 0.421 0.403 0.800 0.600 CB 0.999 Z: 6 2.773 1.288 0.789 0.640 0.600 0.600 CB 0.787 8 1.900 1.595 0.201 0.231 0.571 0.429 CB 0.897 ? Z: 7 3.708 1.485 0.178 0.389 0.833 0.333 O 1.169 Z: 8 3.897 1.454 0.643 0.367 0.714 0.429 CB 0.996 6 1.800 1.251 0.086 0.280 1.000 0.400 CB 0.759 ? Z: 7 7.263 1.618 0.633 0.784 0.833 0.500 CB 1.049 7 residues pruned to eliminate duplicates Z: 7 2.040 1.171 0.468 0.247 0.833 0.667 N 0.779 Z: 6 2.629 1.463 0.401 0.287 0.800 0.600 CB 0.911 Z: 6 2.466 1.252 0.387 0.480 0.800 0.600 CB 0.810 Z: 9 2.344 1.505 0.068 0.310 0.875 0.500 CB 0.728 7 residues pruned to eliminate duplicates Z: 6 3.062 1.547 0.548 0.522 0.600 0.400 CB 0.933 Z: 9 8.492 1.657 0.539 0.862 1.000 0.875 CB 0.865 7 residues pruned to eliminate duplicates 6 1.702 1.135 0.275 0.510 1.000 0.800 N 0.521 ? Z: 6 5.888 1.586 0.291 0.511 1.000 0.600 CB 1.273 6 1.969 1.262 0.306 0.179 0.800 0.400 CB 0.983 ? Using tripeptides from previous cycle as seeds Z: 7 8.837 1.912 0.089 0.811 0.833 0.833 CB 1.585 7 residues pruned to eliminate duplicates Z: 8 7.150 1.732 0.062 0.695 0.857 0.571 O 1.435 8 residues pruned to eliminate duplicates Z: 8 9.738 1.741 0.118 0.781 1.000 0.714 N 1.477 8 residues pruned to eliminate duplicates Z: 6 2.761 1.209 0.503 0.271 1.000 0.600 N 0.882 Z: 7 8.921 1.661 0.720 0.752 1.000 0.333 CB 1.018 7 residues pruned to eliminate duplicates Z: 9 7.307 1.359 0.752 0.751 0.875 0.000 CB 0.991 8 residues pruned to eliminate duplicates Z: 7 8.399 1.639 0.942 0.675 0.833 0.500 CB 1.100 7 residues pruned to eliminate duplicates Z: 18 5.709 1.765 0.392 0.242 0.588 0.294 CB 1.292 18 residues pruned to eliminate duplicates Z: 10 9.089 1.863 0.977 0.403 0.667 0.556 CB 1.366 10 residues pruned to eliminate duplicates Z: 17 9.087 1.873 0.797 0.240 0.625 0.312 CB 1.459 17 residues pruned to eliminate duplicates Z: 6 3.867 1.944 0.563 0.178 0.600 0.000 N 1.398 6 residues pruned to eliminate duplicates Z: 14 4.660 1.801 0.636 0.272 0.385 0.154 CB 1.477 14 residues pruned to eliminate duplicates Z: 19 9.779 1.875 0.405 0.317 0.722 0.389 CB 1.482 17 residues pruned to eliminate duplicates Z: 9 3.142 1.589 0.074 0.230 0.750 0.375 O 1.189 9 residues pruned to eliminate duplicates Z: 10 4.016 1.779 0.252 0.308 0.667 0.444 CB 1.116 8 residues pruned to eliminate duplicates Z: 13 6.388 1.652 0.165 0.734 0.917 0.500 CB 0.847 6 residues pruned to eliminate duplicates Z: 12 6.379 1.675 0.241 0.720 0.909 0.636 CB 0.834 12 residues pruned to eliminate duplicates Z: 13 9.639 1.618 0.441 0.756 1.000 0.500 CB 0.950 12 residues pruned to eliminate duplicates Z: 11 9.128 1.729 0.356 0.848 0.900 0.700 CB 1.015 11 residues pruned to eliminate duplicates Z: 11 10.170 1.672 0.290 0.797 1.000 0.800 CB 1.149 11 residues pruned to eliminate duplicates Z: 11 9.693 1.809 0.319 0.784 1.000 0.800 CB 1.001 12 residues pruned to eliminate duplicates Z: 9 7.704 1.766 0.231 0.852 1.000 1.000 CB 0.927 9 residues pruned to eliminate duplicates Z: 13 9.028 1.727 0.185 0.672 0.917 0.500 CB 1.185 13 residues pruned to eliminate duplicates Z: 9 8.600 1.815 0.207 0.783 1.000 0.500 CB 1.083 10 residues pruned to eliminate duplicates Z: 6 4.842 1.784 0.034 0.434 1.000 0.600 CB 1.257 12 residues pruned to eliminate duplicates Z: 11 5.176 1.764 0.384 0.189 0.800 0.600 CB 1.217 12 residues pruned to eliminate duplicates Z: 13 5.145 1.553 0.318 0.237 0.750 0.417 O 1.313 13 residues pruned to eliminate duplicates Z: 24 6.587 1.542 0.349 0.229 0.826 0.435 CB 1.097 23 residues pruned to eliminate duplicates Z: 9 11.004 1.857 0.350 0.804 1.000 0.750 CB 1.190 11 residues pruned to eliminate duplicates Z: 10 10.176 1.814 0.269 0.803 1.000 0.778 CB 1.131 10 residues pruned to eliminate duplicates Z: 13 6.807 1.660 0.248 0.562 0.750 0.583 CB 1.190 13 residues pruned to eliminate duplicates Z: 16 8.017 1.792 0.425 0.430 0.733 0.400 CB 1.188 16 residues pruned to eliminate duplicates Z: 8 12.287 1.879 0.552 0.687 1.000 0.714 CB 1.341 8 residues pruned to eliminate duplicates Z: 10 8.829 1.865 0.292 0.661 0.778 0.778 CB 1.353 10 residues pruned to eliminate duplicates Z: 11 9.910 1.748 0.564 0.638 0.800 0.500 CB 1.259 9 residues pruned to eliminate duplicates Z: 7 6.237 1.748 0.187 0.487 1.000 0.500 CB 1.243 7 residues pruned to eliminate duplicates Z: 12 6.583 1.865 0.319 0.250 0.909 0.545 CB 1.183 12 residues pruned to eliminate duplicates Z: 14 6.767 1.843 0.195 0.262 0.846 0.538 CB 1.321 14 residues pruned to eliminate duplicates Z: 14 8.407 1.858 0.257 0.309 0.846 0.692 CB 1.458 12 residues pruned to eliminate duplicates Z: 6 9.108 1.973 0.750 0.458 0.800 0.400 N 1.539 6 residues pruned to eliminate duplicates Z: 18 7.801 1.843 0.488 0.260 0.706 0.353 CB 1.286 18 residues pruned to eliminate duplicates Z: 13 6.530 1.983 0.188 0.258 0.833 0.500 CB 1.267 13 residues pruned to eliminate duplicates Z: 19 7.808 1.864 0.341 0.165 0.778 0.389 CB 1.424 15 residues pruned to eliminate duplicates Z: 13 6.113 2.004 0.099 0.214 0.750 0.583 CB 1.496 13 residues pruned to eliminate duplicates Z: 17 7.884 1.959 0.249 0.216 0.750 0.375 CB 1.501 17 residues pruned to eliminate duplicates Z: 15 6.605 1.902 0.446 0.252 0.714 0.357 CB 1.195 12 residues pruned to eliminate duplicates Z: 24 8.154 1.831 0.428 0.185 0.739 0.391 CB 1.284 22 residues pruned to eliminate duplicates Z: 8 7.363 1.752 0.272 0.786 0.857 0.857 CB 1.133 32 residues pruned to eliminate duplicates Z: 7 11.390 1.844 0.694 0.880 1.000 0.833 CB 1.079 7 residues pruned to eliminate duplicates Z: 7 10.348 1.585 0.738 0.863 1.000 0.833 CB 1.125 7 residues pruned to eliminate duplicates Z: 6 7.611 1.738 0.581 0.581 1.000 0.800 CB 1.146 6 residues pruned to eliminate duplicates Z: 6 7.320 1.771 0.610 0.662 1.000 0.800 CB 0.988 6 residues pruned to eliminate duplicates Z: 9 5.801 1.703 0.558 0.723 0.750 0.750 CB 0.843 9 residues pruned to eliminate duplicates Z: 23 10.900 1.896 0.405 0.387 0.773 0.545 CB 1.273 23 residues pruned to eliminate duplicates Z: 6 2.828 1.803 -0.188 0.394 0.800 0.200 CB 1.207 Z: 8 5.396 1.937 -0.180 0.698 0.857 0.714 CB 1.249 14 residues pruned to eliminate duplicates Z: 8 12.624 1.900 0.314 0.862 1.000 0.714 CB 1.403 7 residues pruned to eliminate duplicates Z: 8 8.998 1.913 0.104 0.837 1.000 0.714 CB 1.205 7 residues pruned to eliminate duplicates Z: 7 10.018 1.861 0.071 0.884 1.000 0.667 N 1.482 7 residues pruned to eliminate duplicates Z: 10 7.237 1.799 0.513 0.568 0.778 0.222 CB 1.067 10 residues pruned to eliminate duplicates Z: 8 7.065 1.769 0.289 0.671 0.857 0.714 CB 1.167 8 residues pruned to eliminate duplicates Z: 13 8.522 1.785 0.172 0.588 0.833 0.583 CB 1.298 9 residues pruned to eliminate duplicates 115 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 7 E: 25 F: 12 G: 11 H: 27 I: 13 CC for partial structure against native data = 15.06 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.438, Connect. = 0.631 for dens.mod. cycle 1 = 0.300, Contrast = 0.514, Connect. = 0.656 for dens.mod. cycle 2 = 0.300, Contrast = 0.590, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.604, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.612, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.615, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.616, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.616, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.616, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.615, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 967 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 191 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 9.862 1.908 0.354 0.433 0.833 0.667 CB 1.417 B: 11 5.569 1.790 0.154 0.366 0.800 0.400 CB 1.230 C: 6 3.232 1.719 0.356 0.400 0.600 0.400 C 1.148 D: 7 8.906 1.736 0.111 0.756 1.000 0.833 N 1.499 E: 9 2.836 1.439 0.470 0.293 0.625 0.375 N 0.956 F: 7 3.103 1.582 0.242 0.249 0.833 0.333 O 1.033 G: 12 6.011 1.812 0.089 0.360 0.818 0.636 N 1.305 12 residues pruned to eliminate duplicates H: 9 6.060 1.791 0.063 0.692 0.875 0.500 CB 1.079 I: 7 3.929 1.861 0.357 0.235 0.667 0.500 N 1.296 J: 13 10.807 1.451 0.424 0.869 1.000 0.750 CB 1.104 K: 7 2.238 1.576 0.208 0.249 0.667 0.500 N 0.960 L: 6 5.592 1.773 0.374 0.624 0.800 0.600 CB 1.141 M: 9 5.021 1.478 0.905 0.252 0.750 0.375 CB 1.118 5 residues pruned to eliminate duplicates N: 7 2.931 1.582 0.090 0.276 0.833 0.667 CB 1.073 O: 9 10.023 1.923 0.238 0.819 1.000 0.750 CB 1.128 9 residues pruned to eliminate duplicates P: 6 10.845 1.763 0.604 0.731 1.000 0.600 N 1.393 7 residues pruned to eliminate duplicates Q: 6 2.410 1.349 0.175 0.299 0.800 0.600 CB 1.063 R: 20 9.397 1.827 0.291 0.368 0.737 0.526 N 1.428 18 residues pruned to eliminate duplicates S: 11 10.897 1.935 0.178 0.470 1.000 0.600 CB 1.558 11 residues pruned to eliminate duplicates T: 6 2.253 1.290 0.825 0.292 0.600 0.400 CB 0.901 U: 13 3.220 1.710 0.307 0.235 0.500 0.333 O 1.131 13 residues pruned to eliminate duplicates V: 9 12.270 1.717 0.526 0.907 1.000 0.875 CB 1.176 W: 6 6.135 1.698 0.424 0.584 1.000 0.800 CB 1.046 X: 7 3.493 1.382 0.464 0.363 0.833 0.333 N 0.980 Y: 12 5.116 1.837 0.153 0.234 0.727 0.273 CB 1.364 12 residues pruned to eliminate duplicates Z: 7 8.266 1.789 0.389 0.697 0.833 0.833 CB 1.361 Z: 10 8.696 1.796 0.409 0.786 1.000 0.667 CB 0.890 Z: 9 3.170 1.362 0.725 0.303 0.500 0.250 O 1.188 Z: 20 4.451 1.731 0.149 0.225 0.632 0.316 CB 1.121 Z: 11 7.545 1.643 0.216 0.458 0.900 0.700 N 1.385 Z: 7 8.315 1.720 0.154 0.670 1.000 0.667 N 1.461 6 residues pruned to eliminate duplicates Z: 10 5.236 1.586 0.290 0.710 0.778 0.667 CB 0.906 9 residues pruned to eliminate duplicates Z: 6 4.747 1.705 0.416 0.427 0.800 0.400 CB 1.186 6 residues pruned to eliminate duplicates Z: 7 3.517 1.344 0.167 0.285 1.000 0.500 C 1.166 Z: 6 3.213 1.557 0.549 0.579 0.600 0.600 CB 0.920 6 residues pruned to eliminate duplicates Z: 13 5.399 1.570 0.218 0.780 0.833 0.500 CB 0.764 Z: 6 2.960 1.579 0.289 0.296 0.600 0.600 N 1.362 Z: 11 6.130 1.718 0.392 0.332 0.700 0.300 CB 1.392 Z: 10 5.042 1.925 0.478 0.271 0.556 0.444 N 1.379 10 residues pruned to eliminate duplicates Z: 7 5.743 1.705 0.237 0.780 0.833 0.667 CB 1.042 7 residues pruned to eliminate duplicates 8 1.984 1.127 0.344 0.308 0.857 0.714 CB 0.714 ? Z: 8 5.650 1.635 0.089 0.796 1.000 0.714 O 0.925 8 residues pruned to eliminate duplicates Z: 6 6.958 1.714 0.745 0.650 0.800 0.800 CB 1.131 Z: 6 3.123 1.796 0.331 0.304 0.600 0.400 CB 1.211 Z: 13 5.486 1.639 0.311 0.308 0.750 0.500 CB 1.215 Z: 12 4.456 1.800 0.224 0.238 0.636 0.273 N 1.298 Z: 7 4.075 1.660 -0.211 0.497 1.000 0.833 CB 1.273 6 1.321 1.337 1.046 0.427 0.600 0.400 CB 0.389 ? Z: 7 3.153 1.734 0.569 0.117 0.667 0.500 CB 1.149 7 residues pruned to eliminate duplicates Z: 9 5.980 1.286 0.676 0.605 0.875 0.250 O 1.014 Using tripeptides from previous cycle as seeds Z: 6 2.246 1.395 0.108 0.260 0.800 0.400 CB 1.068 Z: 7 3.659 1.560 0.129 0.290 1.000 0.667 CB 1.073 6 residues pruned to eliminate duplicates Z: 7 9.491 1.874 0.329 0.803 0.833 0.833 N 1.433 7 residues pruned to eliminate duplicates Z: 6 7.035 1.609 0.690 0.758 0.800 0.200 CB 1.149 Z: 16 9.135 1.686 0.378 0.557 0.733 0.200 CB 1.310 20 residues pruned to eliminate duplicates Z: 6 7.971 1.596 0.628 0.739 1.000 0.200 CB 1.107 6 residues pruned to eliminate duplicates Z: 9 8.025 1.833 0.343 0.455 0.875 0.625 CB 1.380 9 residues pruned to eliminate duplicates Z: 11 5.714 1.847 0.169 0.237 0.800 0.400 CB 1.419 11 residues pruned to eliminate duplicates Z: 15 5.091 1.854 0.199 0.242 0.643 0.429 CB 1.283 15 residues pruned to eliminate duplicates Z: 15 6.329 1.845 0.134 0.276 0.786 0.286 N 1.327 15 residues pruned to eliminate duplicates Z: 7 3.615 1.934 0.678 0.137 0.500 0.167 N 1.428 7 residues pruned to eliminate duplicates Z: 8 6.071 2.051 0.548 0.369 0.571 0.429 N 1.454 8 residues pruned to eliminate duplicates Z: 18 7.095 1.956 0.205 0.288 0.588 0.412 N 1.576 18 residues pruned to eliminate duplicates Z: 14 6.732 1.967 0.335 0.249 0.615 0.385 CB 1.543 14 residues pruned to eliminate duplicates Z: 12 5.065 1.966 -0.058 0.273 0.727 0.091 CB 1.468 12 residues pruned to eliminate duplicates Z: 13 8.332 1.959 0.318 0.336 0.750 0.333 CB 1.484 13 residues pruned to eliminate duplicates Z: 14 7.115 1.870 0.163 0.287 0.769 0.385 O 1.499 14 residues pruned to eliminate duplicates Z: 15 7.049 1.868 0.404 0.225 0.643 0.357 CB 1.540 15 residues pruned to eliminate duplicates Z: 7 2.800 1.859 0.414 0.083 0.500 0.333 O 1.491 7 residues pruned to eliminate duplicates Z: 10 3.969 1.863 0.187 0.139 0.667 0.333 CB 1.405 Z: 9 6.568 1.828 0.451 0.341 0.750 0.375 CB 1.389 18 residues pruned to eliminate duplicates Z: 13 10.828 1.681 0.398 0.746 1.000 0.583 CB 1.068 13 residues pruned to eliminate duplicates Z: 12 11.004 1.581 0.375 0.741 1.000 0.909 CB 1.230 12 residues pruned to eliminate duplicates Z: 14 10.680 1.624 0.520 0.689 0.923 0.692 CB 1.093 14 residues pruned to eliminate duplicates Z: 12 9.470 1.669 0.267 0.855 1.000 0.818 CB 0.996 12 residues pruned to eliminate duplicates Z: 12 6.811 1.743 0.173 0.657 0.727 0.636 CB 1.193 12 residues pruned to eliminate duplicates Z: 10 8.482 1.798 0.231 0.792 0.889 0.778 CB 1.112 10 residues pruned to eliminate duplicates Z: 10 8.775 1.858 0.247 0.762 0.889 0.556 CB 1.125 10 residues pruned to eliminate duplicates Z: 12 8.290 1.727 0.332 0.627 0.818 0.455 CB 1.178 12 residues pruned to eliminate duplicates Z: 12 7.714 1.689 0.292 0.692 0.818 0.636 CB 1.092 12 residues pruned to eliminate duplicates Z: 12 10.338 1.663 0.433 0.756 0.909 0.455 CB 1.146 12 residues pruned to eliminate duplicates Z: 7 4.580 1.856 0.570 0.264 0.833 0.500 CB 1.009 7 residues pruned to eliminate duplicates Z: 7 6.041 1.842 0.489 0.448 0.833 0.667 N 1.138 7 residues pruned to eliminate duplicates Z: 9 9.172 1.918 0.302 0.684 0.875 0.500 CB 1.253 9 residues pruned to eliminate duplicates Z: 10 11.471 1.839 0.495 0.705 0.889 0.667 CB 1.298 11 residues pruned to eliminate duplicates Z: 9 9.456 1.903 0.331 0.652 0.875 0.500 CB 1.309 9 residues pruned to eliminate duplicates Z: 8 10.384 1.950 0.378 0.760 0.857 0.571 CB 1.353 8 residues pruned to eliminate duplicates Z: 12 7.097 1.744 0.157 0.497 0.818 0.455 CB 1.300 12 residues pruned to eliminate duplicates Z: 10 10.172 1.826 0.432 0.720 0.889 0.667 CB 1.196 10 residues pruned to eliminate duplicates Z: 8 10.619 1.885 0.242 0.778 1.000 0.429 CB 1.342 8 residues pruned to eliminate duplicates Z: 14 8.725 1.924 0.188 0.375 0.846 0.615 CB 1.430 14 residues pruned to eliminate duplicates Z: 9 4.588 1.918 -0.189 0.507 0.875 0.625 CB 1.184 9 residues pruned to eliminate duplicates Z: 15 7.038 1.911 0.139 0.324 0.786 0.571 CB 1.334 15 residues pruned to eliminate duplicates Z: 11 6.998 1.966 -0.070 0.390 1.000 0.400 CB 1.360 11 residues pruned to eliminate duplicates Z: 17 7.888 1.843 0.180 0.316 0.938 0.438 CB 1.185 12 residues pruned to eliminate duplicates Z: 8 7.929 1.468 0.825 0.431 1.000 0.429 O 1.202 6 residues pruned to eliminate duplicates Z: 17 9.517 1.971 0.270 0.329 0.875 0.312 CB 1.310 28 residues pruned to eliminate duplicates Z: 8 5.167 1.688 0.357 0.428 0.857 0.429 N 1.072 8 residues pruned to eliminate duplicates Z: 24 7.351 1.827 0.351 0.259 0.696 0.348 CB 1.176 24 residues pruned to eliminate duplicates Z: 25 9.671 1.876 0.422 0.261 0.750 0.333 N 1.296 25 residues pruned to eliminate duplicates Z: 6 5.722 1.784 0.457 0.739 0.800 0.800 CB 0.994 6 residues pruned to eliminate duplicates Z: 14 4.716 1.841 0.287 0.262 0.615 0.385 CB 1.178 13 residues pruned to eliminate duplicates Z: 6 7.765 1.662 0.961 0.740 1.000 0.800 CB 0.859 Z: 6 7.917 1.718 0.683 0.876 1.000 1.000 CB 0.890 12 residues pruned to eliminate duplicates Z: 6 5.722 1.738 0.411 0.714 0.800 0.600 CB 1.075 5 residues pruned to eliminate duplicates Z: 7 10.183 1.806 0.770 0.894 1.000 0.833 CB 0.933 7 residues pruned to eliminate duplicates Z: 8 4.559 1.815 0.021 0.354 0.714 0.143 CB 1.523 4 residues pruned to eliminate duplicates Z: 10 7.137 1.941 0.063 0.682 0.778 0.667 CB 1.254 10 residues pruned to eliminate duplicates Z: 12 5.071 1.789 -0.094 0.601 0.727 0.364 CB 1.178 12 residues pruned to eliminate duplicates Z: 10 8.282 1.920 0.122 0.757 0.889 0.556 CB 1.147 10 residues pruned to eliminate duplicates Z: 10 8.103 1.858 0.014 0.772 0.889 0.667 CB 1.268 10 residues pruned to eliminate duplicates Z: 10 7.373 1.834 0.254 0.663 0.778 0.667 N 1.181 10 residues pruned to eliminate duplicates Z: 6 6.702 2.034 0.378 0.588 0.800 0.600 CB 1.228 6 residues pruned to eliminate duplicates Z: 16 5.850 1.673 0.149 0.442 0.800 0.400 CB 1.043 16 residues pruned to eliminate duplicates Z: 11 6.451 1.754 0.104 0.499 0.900 0.600 CB 1.171 11 residues pruned to eliminate duplicates 123 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 7 D: 10 E: 7 F: 7 G: 23 H: 13 I: 29 J: 13 CC for partial structure against native data = 15.78 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.441, Connect. = 0.635 for dens.mod. cycle 1 = 0.300, Contrast = 0.518, Connect. = 0.660 for dens.mod. cycle 2 = 0.300, Contrast = 0.592, Connect. = 0.698 for dens.mod. cycle 3 = 0.300, Contrast = 0.605, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.612, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.614, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.615, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.614, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.613, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.612, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 982 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 184 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 2.473 1.469 0.573 0.369 0.600 0.400 CB 0.918 B: 12 6.274 1.966 0.248 0.254 0.727 0.364 CB 1.406 C: 7 5.610 1.714 0.287 0.454 0.833 0.500 CB 1.305 D: 13 4.582 1.818 0.214 0.281 0.667 0.417 CB 1.150 6 residues pruned to eliminate duplicates E: 12 5.189 1.880 0.169 0.188 0.818 0.455 O 1.265 12 residues pruned to eliminate duplicates F: 9 8.806 1.705 0.564 0.815 0.875 0.875 CB 1.015 G: 10 7.015 1.736 0.263 0.636 0.778 0.778 N 1.207 10 residues pruned to eliminate duplicates H: 6 4.650 1.498 1.120 0.381 0.800 0.600 N 0.929 I: 10 3.805 1.923 0.214 0.349 0.556 0.556 CB 1.151 10 residues pruned to eliminate duplicates J: 9 6.709 1.714 -0.021 0.829 1.000 0.500 CB 1.064 9 residues pruned to eliminate duplicates K: 9 9.786 1.784 0.416 0.885 1.000 0.875 CB 0.989 9 residues pruned to eliminate duplicates L: 6 4.882 1.632 0.523 0.429 0.800 0.600 O 1.182 M: 12 4.192 1.457 0.343 0.272 0.909 0.636 CB 0.920 N: 6 4.169 1.749 0.370 0.563 0.800 0.600 CB 0.915 O: 6 3.213 1.647 0.334 0.469 0.600 0.400 CB 1.125 P: 9 8.389 1.660 0.805 0.769 0.875 0.625 CB 0.891 Q: 10 6.189 1.933 0.415 0.426 0.667 0.556 CB 1.223 10 residues pruned to eliminate duplicates R: 9 4.320 1.572 0.310 0.871 0.875 0.750 CB 0.618 S: 16 7.697 1.792 0.144 0.404 0.867 0.600 N 1.237 9 residues pruned to eliminate duplicates T: 10 5.518 1.667 0.202 0.785 0.889 0.778 CB 0.804 9 residues pruned to eliminate duplicates U: 6 2.880 1.449 0.113 0.675 0.800 0.400 CB 0.850 V: 15 5.899 1.861 0.191 0.298 0.714 0.500 CB 1.248 15 residues pruned to eliminate duplicates W: 8 6.679 1.685 0.369 0.462 0.857 0.714 N 1.327 6 residues pruned to eliminate duplicates X: 10 4.947 1.779 0.234 0.290 0.667 0.444 N 1.427 Y: 7 7.927 1.769 0.472 0.843 1.000 1.000 CB 0.926 Z: 9 5.843 1.476 0.670 0.356 1.000 0.500 CB 0.979 Z: 11 3.382 1.561 0.167 0.283 0.900 0.400 CB 0.833 Z: 7 5.730 1.530 0.233 0.730 1.000 0.667 CB 1.008 Z: 9 9.855 1.541 0.545 0.746 1.000 0.750 CB 1.174 9 residues pruned to eliminate duplicates Z: 6 4.064 1.397 0.267 0.820 0.800 0.400 CB 0.972 Z: 8 5.622 1.470 0.162 0.490 1.000 0.714 O 1.256 Z: 6 3.503 1.537 0.083 0.698 1.000 0.600 CB 0.785 Z: 6 2.212 1.562 0.657 0.307 0.600 0.600 N 0.789 Z: 24 6.919 1.887 0.091 0.278 0.783 0.391 CB 1.151 16 residues pruned to eliminate duplicates 6 1.336 1.400 0.048 0.291 0.600 0.400 CB 0.858 ? Z: 9 4.609 1.716 0.221 0.531 0.875 0.625 CB 0.862 5 residues pruned to eliminate duplicates Z: 7 3.818 1.648 -0.073 0.500 1.000 0.333 CB 1.021 Z: 13 4.383 1.553 0.024 0.346 0.833 0.083 N 1.128 6 1.846 1.473 0.350 0.100 0.600 0.400 CB 1.154 ? Z: 6 4.684 1.592 0.170 0.838 0.800 0.800 O 1.051 6 residues pruned to eliminate duplicates Z: 8 2.396 1.217 0.260 0.237 1.000 0.571 O 0.800 Z: 8 3.845 1.431 0.205 0.306 0.857 0.571 CB 1.221 Z: 7 11.480 1.771 0.538 0.606 1.000 0.667 O 1.556 Z: 6 2.750 1.634 0.099 0.294 0.800 0.600 CB 1.078 Z: 6 2.819 1.332 0.375 0.563 0.600 0.400 N 1.079 Z: 12 5.253 1.684 0.262 0.383 0.818 0.273 N 1.032 Z: 8 3.561 1.527 0.480 0.379 0.714 0.571 N 0.949 Using tripeptides from previous cycle as seeds Z: 6 5.168 1.482 0.588 0.314 1.000 0.400 O 1.206 6 residues pruned to eliminate duplicates Z: 7 4.708 1.625 0.237 0.423 0.833 0.667 N 1.243 7 residues pruned to eliminate duplicates Z: 10 5.629 1.633 0.386 0.365 0.778 0.444 N 1.232 12 residues pruned to eliminate duplicates Z: 8 6.900 1.687 0.396 0.760 0.857 0.857 CB 1.026 7 residues pruned to eliminate duplicates Z: 10 9.699 1.709 0.500 0.784 0.889 0.667 CB 1.105 10 residues pruned to eliminate duplicates Z: 12 12.441 1.657 0.383 0.869 0.909 0.818 CB 1.315 10 residues pruned to eliminate duplicates Z: 9 9.520 1.837 0.242 0.807 0.875 0.875 CB 1.291 9 residues pruned to eliminate duplicates Z: 9 9.467 1.795 0.447 0.658 0.875 0.875 CB 1.272 9 residues pruned to eliminate duplicates Z: 10 8.433 1.834 0.159 0.673 0.889 0.778 CB 1.268 10 residues pruned to eliminate duplicates Z: 13 8.979 1.772 0.211 0.619 0.917 0.583 CB 1.178 13 residues pruned to eliminate duplicates Z: 8 2.653 1.290 0.181 0.360 1.000 0.143 N 0.766 8 residues pruned to eliminate duplicates Z: 9 3.417 1.607 0.251 0.254 0.750 0.375 CB 1.062 Z: 6 3.854 1.562 0.663 0.368 0.800 0.600 N 0.956 Z: 7 12.016 1.630 0.885 0.860 1.000 0.333 CB 1.174 Z: 9 7.549 1.483 0.326 0.775 1.000 0.375 CB 1.064 15 residues pruned to eliminate duplicates Z: 11 5.182 1.748 0.375 0.351 0.600 0.000 CB 1.335 Z: 7 5.701 1.708 0.214 0.625 0.833 0.333 CB 1.197 8 residues pruned to eliminate duplicates Z: 6 3.394 1.824 0.375 0.572 0.600 0.000 CB 0.941 Z: 10 6.878 1.920 0.231 0.251 0.778 0.222 CB 1.660 10 residues pruned to eliminate duplicates Z: 6 5.160 2.005 0.449 0.368 0.600 0.000 CB 1.524 6 residues pruned to eliminate duplicates Z: 8 4.939 2.110 0.246 0.312 0.571 0.286 CB 1.531 8 residues pruned to eliminate duplicates Z: 22 5.509 1.724 0.096 0.255 0.714 0.333 CB 1.180 24 residues pruned to eliminate duplicates Z: 6 5.787 1.852 0.401 0.415 0.800 0.600 CB 1.363 7 residues pruned to eliminate duplicates Z: 14 6.415 1.845 0.333 0.282 0.692 0.385 CB 1.336 12 residues pruned to eliminate duplicates Z: 15 9.156 1.954 0.553 0.236 0.714 0.286 CB 1.533 33 residues pruned to eliminate duplicates Z: 16 6.037 1.959 0.317 0.245 0.533 0.400 CB 1.520 16 residues pruned to eliminate duplicates Z: 20 8.671 1.849 0.357 0.316 0.737 0.368 CB 1.319 18 residues pruned to eliminate duplicates Z: 13 5.608 1.830 0.236 0.332 0.667 0.250 CB 1.290 13 residues pruned to eliminate duplicates Z: 7 4.632 1.845 0.282 0.375 0.833 0.333 CB 1.096 7 residues pruned to eliminate duplicates Z: 14 6.564 1.612 0.202 0.651 0.923 0.692 CB 0.885 9 residues pruned to eliminate duplicates Z: 13 12.255 1.726 0.399 0.804 1.000 0.833 CB 1.124 15 residues pruned to eliminate duplicates Z: 13 13.118 1.693 0.354 0.807 1.000 0.667 CB 1.265 13 residues pruned to eliminate duplicates Z: 10 8.169 1.738 0.263 0.867 1.000 0.667 CB 0.907 10 residues pruned to eliminate duplicates Z: 12 7.675 1.669 0.545 0.779 0.909 0.727 CB 0.772 12 residues pruned to eliminate duplicates Z: 9 7.576 1.785 0.346 0.909 1.000 1.000 CB 0.791 10 residues pruned to eliminate duplicates Z: 9 9.017 1.733 0.545 0.843 0.875 0.875 CB 1.013 9 residues pruned to eliminate duplicates Z: 9 4.977 1.677 0.314 0.689 0.750 0.625 CB 0.895 9 residues pruned to eliminate duplicates Z: 10 9.300 1.699 0.441 0.779 1.000 0.889 CB 0.990 10 residues pruned to eliminate duplicates Z: 8 9.218 1.727 0.270 0.849 1.000 0.714 CB 1.178 8 residues pruned to eliminate duplicates Z: 18 6.775 1.888 0.120 0.306 0.765 0.412 CB 1.260 18 residues pruned to eliminate duplicates Z: 20 7.934 1.850 0.182 0.381 0.789 0.368 CB 1.197 20 residues pruned to eliminate duplicates Z: 16 9.134 1.968 0.319 0.377 0.800 0.333 CB 1.294 16 residues pruned to eliminate duplicates Z: 14 4.078 1.912 -0.007 0.262 0.615 0.385 CB 1.270 14 residues pruned to eliminate duplicates Z: 19 7.731 1.862 0.124 0.347 0.833 0.333 CB 1.234 18 residues pruned to eliminate duplicates Z: 18 5.726 1.953 0.044 0.222 0.647 0.294 N 1.459 18 residues pruned to eliminate duplicates Z: 22 5.380 1.779 0.089 0.190 0.714 0.429 CB 1.230 22 residues pruned to eliminate duplicates Z: 14 9.619 1.996 0.341 0.274 0.846 0.385 CB 1.521 22 residues pruned to eliminate duplicates Z: 16 7.954 1.958 0.367 0.245 0.733 0.267 CB 1.404 14 residues pruned to eliminate duplicates Z: 6 7.952 1.897 0.763 0.446 0.800 0.400 N 1.405 9 residues pruned to eliminate duplicates Z: 21 7.525 1.892 0.334 0.307 0.700 0.350 CB 1.180 21 residues pruned to eliminate duplicates Z: 13 7.795 2.047 0.071 0.294 0.917 0.250 CB 1.410 13 residues pruned to eliminate duplicates Z: 26 9.783 1.899 0.138 0.286 0.800 0.280 N 1.439 26 residues pruned to eliminate duplicates Z: 26 6.785 1.783 0.283 0.179 0.680 0.360 CB 1.285 26 residues pruned to eliminate duplicates Z: 21 10.045 1.948 0.285 0.261 0.850 0.400 CB 1.386 21 residues pruned to eliminate duplicates Z: 22 9.121 1.898 0.375 0.266 0.762 0.476 CB 1.307 18 residues pruned to eliminate duplicates Z: 7 2.239 1.618 0.430 0.342 0.833 0.500 CB 0.563 7 residues pruned to eliminate duplicates Z: 11 3.292 1.816 0.387 0.206 0.500 0.300 N 1.171 11 residues pruned to eliminate duplicates Z: 10 5.229 1.723 0.670 0.382 0.667 0.333 CB 1.030 15 residues pruned to eliminate duplicates Z: 7 6.239 1.655 0.575 0.728 0.833 0.833 CB 0.955 7 residues pruned to eliminate duplicates Z: 9 7.945 1.774 0.470 0.700 0.875 0.750 CB 1.026 9 residues pruned to eliminate duplicates Z: 10 5.780 1.768 0.361 0.645 0.889 0.667 CB 0.786 10 residues pruned to eliminate duplicates Z: 14 5.775 1.751 0.228 0.533 0.769 0.462 CB 0.938 14 residues pruned to eliminate duplicates 6 1.771 1.568 0.223 0.170 0.800 0.200 O 0.770 ? Z: 10 8.071 1.967 -0.042 0.604 0.889 0.444 CB 1.455 Z: 7 4.706 1.956 -0.254 0.822 1.000 0.833 CB 0.996 7 residues pruned to eliminate duplicates Z: 7 5.349 1.990 -0.343 0.848 1.000 0.667 CB 1.238 7 residues pruned to eliminate duplicates Z: 10 6.458 1.893 0.110 0.662 0.889 0.556 CB 0.992 7 residues pruned to eliminate duplicates Z: 10 9.198 1.815 0.260 0.470 1.000 0.444 N 1.382 11 residues pruned to eliminate duplicates Z: 9 9.195 1.936 0.450 0.795 1.000 0.750 CB 0.894 9 residues pruned to eliminate duplicates Z: 12 6.171 1.715 0.249 0.594 0.818 0.545 CB 0.970 12 residues pruned to eliminate duplicates Z: 9 10.072 1.927 0.327 0.815 1.000 0.750 CB 1.059 9 residues pruned to eliminate duplicates 124 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 10 D: 12 E: 9 F: 23 G: 12 H: 33 I: 12 CC for partial structure against native data = 16.75 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.455, Connect. = 0.642 for dens.mod. cycle 1 = 0.300, Contrast = 0.519, Connect. = 0.661 for dens.mod. cycle 2 = 0.300, Contrast = 0.596, Connect. = 0.698 for dens.mod. cycle 3 = 0.300, Contrast = 0.608, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.614, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.615, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.616, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.615, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.613, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.612, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 981 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 181 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.331 1.827 -0.018 0.311 1.000 0.500 O 1.497 B: 11 6.445 1.702 0.302 0.300 0.900 0.600 O 1.278 7 residues pruned to eliminate duplicates C: 8 5.495 1.695 0.188 0.241 1.000 0.571 CB 1.393 D: 8 5.405 1.569 0.116 0.799 1.000 0.714 CB 0.898 E: 6 3.369 1.509 -0.047 0.755 0.800 0.600 CB 1.044 F: 6 10.050 1.880 0.620 0.878 1.000 1.000 N 1.071 G: 8 10.171 1.844 0.415 0.893 1.000 1.000 CB 1.058 7 residues pruned to eliminate duplicates H: 11 9.347 1.591 0.428 0.849 1.000 0.800 CB 0.965 6 residues pruned to eliminate duplicates I: 17 5.301 1.739 0.051 0.327 0.750 0.562 CB 1.170 8 residues pruned to eliminate duplicates J: 9 7.676 1.808 0.195 0.766 0.875 0.750 CB 1.134 K: 6 2.336 1.656 0.447 0.694 0.600 0.600 CB 0.609 L: 7 9.847 1.778 0.192 0.807 1.000 0.833 N 1.450 M: 17 5.654 1.818 0.231 0.210 0.812 0.438 CB 1.095 N: 10 7.198 1.753 0.069 0.818 1.000 0.667 CB 0.972 10 residues pruned to eliminate duplicates O: 6 6.457 1.511 0.544 0.764 0.800 0.800 CB 1.223 6 residues pruned to eliminate duplicates P: 6 2.755 1.536 -0.105 0.598 0.800 0.600 N 1.021 Q: 12 10.627 1.628 0.398 0.854 0.909 0.818 CB 1.144 11 residues pruned to eliminate duplicates R: 6 3.543 1.534 0.466 0.430 0.800 0.600 O 0.947 6 1.479 1.320 0.266 0.798 0.400 0.400 N 0.762 ? S: 10 6.498 1.925 0.152 0.362 0.889 0.556 O 1.274 11 residues pruned to eliminate duplicates T: 11 3.805 1.709 0.308 0.268 0.700 0.600 CB 1.001 U: 19 7.468 1.774 0.222 0.294 0.778 0.444 CB 1.315 10 residues pruned to eliminate duplicates V: 6 4.057 1.629 0.226 0.506 0.800 0.400 CB 1.129 W: 11 3.734 1.461 0.849 0.905 1.000 0.700 CB 0.311 6 residues pruned to eliminate duplicates X: 7 3.618 1.401 0.372 0.461 1.000 0.667 N 0.800 Y: 16 7.715 1.738 0.300 0.303 0.867 0.333 CB 1.268 19 residues pruned to eliminate duplicates Z: 8 4.036 1.821 0.206 0.099 0.857 0.571 CB 1.354 8 residues pruned to eliminate duplicates 6 1.968 1.469 0.001 0.442 0.800 0.800 CB 0.794 ? Z: 9 6.811 1.802 0.038 0.846 0.875 0.625 CB 1.092 9 residues pruned to eliminate duplicates Z: 10 6.072 1.533 0.166 0.806 0.778 0.556 CB 1.115 10 residues pruned to eliminate duplicates Z: 10 4.752 1.514 0.478 0.457 0.667 0.556 CB 1.109 Z: 10 4.017 1.914 0.186 0.185 0.667 0.333 CB 1.291 Z: 7 2.376 1.397 -0.079 0.376 0.833 0.500 CB 1.034 Z: 8 4.942 1.648 0.040 0.489 1.000 0.714 N 1.102 8 residues pruned to eliminate duplicates Z: 7 4.250 1.341 0.525 0.425 1.000 0.667 CB 0.917 7 residues pruned to eliminate duplicates 6 1.864 1.045 0.476 0.297 1.000 0.800 C 0.678 ? Z: 6 5.335 1.608 0.517 0.676 1.000 0.600 CB 0.832 5 residues pruned to eliminate duplicates Z: 6 2.176 1.445 0.527 0.281 0.600 0.400 CB 0.941 Z: 19 5.451 1.728 0.419 0.251 0.667 0.333 CB 1.047 10 residues pruned to eliminate duplicates Z: 10 3.926 1.451 0.242 0.383 0.889 0.556 CB 0.925 Z: 6 4.386 1.666 -0.006 0.647 0.800 0.600 CB 1.290 Z: 6 5.036 1.599 0.250 0.370 1.000 0.400 CB 1.295 6 residues pruned to eliminate duplicates Z: 11 9.703 1.654 0.147 0.901 1.000 1.000 O 1.154 6 1.908 1.363 -0.059 0.294 0.800 0.400 CB 1.048 ? Z: 7 2.524 1.803 0.313 0.175 0.500 0.167 CB 1.289 8 residues pruned to eliminate duplicates Z: 19 7.800 1.663 0.592 0.376 0.722 0.278 N 1.097 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.925 1.704 -0.099 0.880 1.000 1.000 CB 0.756 7 residues pruned to eliminate duplicates Z: 12 5.190 1.623 0.131 0.446 0.909 0.364 CB 0.991 8 residues pruned to eliminate duplicates Z: 6 8.399 1.775 0.179 0.835 1.000 0.800 CB 1.344 11 residues pruned to eliminate duplicates Z: 8 7.243 1.735 0.100 0.785 1.000 0.714 CB 1.117 8 residues pruned to eliminate duplicates Z: 7 4.705 1.596 0.492 0.728 0.833 0.833 CB 0.788 7 residues pruned to eliminate duplicates Z: 16 8.007 1.723 0.274 0.549 0.867 0.467 CB 1.036 13 residues pruned to eliminate duplicates Z: 11 11.188 1.767 0.314 0.838 1.000 0.800 CB 1.139 12 residues pruned to eliminate duplicates Z: 11 11.653 1.805 0.252 0.867 1.000 0.900 CB 1.193 13 residues pruned to eliminate duplicates Z: 11 8.900 1.778 0.169 0.802 1.000 0.800 CB 1.039 11 residues pruned to eliminate duplicates Z: 7 6.429 1.785 0.391 0.474 1.000 0.500 CB 1.086 7 residues pruned to eliminate duplicates Z: 8 2.784 1.608 0.633 0.196 0.714 0.143 CB 0.805 8 residues pruned to eliminate duplicates Z: 7 3.925 1.691 0.333 0.422 0.833 0.667 CB 0.926 7 residues pruned to eliminate duplicates Z: 9 2.710 1.756 0.083 0.163 0.625 0.500 CB 1.217 9 residues pruned to eliminate duplicates Z: 6 3.112 1.699 0.208 0.120 0.800 0.400 CB 1.366 6 residues pruned to eliminate duplicates Z: 9 4.060 1.614 0.247 0.062 1.000 0.500 CB 1.268 7 residues pruned to eliminate duplicates Z: 8 4.994 1.678 0.192 0.782 0.714 0.286 CB 1.031 6 residues pruned to eliminate duplicates Z: 7 8.532 1.706 0.346 0.788 1.000 0.500 CB 1.178 7 residues pruned to eliminate duplicates Z: 8 6.957 1.641 0.313 0.706 0.857 0.857 CB 1.180 8 residues pruned to eliminate duplicates Z: 8 5.273 1.794 0.436 0.349 0.714 0.429 CB 1.276 8 residues pruned to eliminate duplicates Z: 8 6.508 2.104 0.138 0.351 0.714 0.286 N 1.690 8 residues pruned to eliminate duplicates Z: 8 6.183 2.032 0.312 0.340 0.714 0.571 CB 1.462 8 residues pruned to eliminate duplicates Z: 13 8.675 1.901 0.445 0.423 0.750 0.167 CB 1.317 13 residues pruned to eliminate duplicates Z: 17 5.745 1.901 0.217 0.155 0.688 0.375 CB 1.378 17 residues pruned to eliminate duplicates Z: 9 5.593 2.043 0.187 0.253 0.750 0.500 CB 1.444 9 residues pruned to eliminate duplicates Z: 21 9.869 1.819 0.402 0.338 0.750 0.350 CB 1.377 22 residues pruned to eliminate duplicates Z: 6 3.718 1.558 0.143 0.361 1.000 0.400 O 1.084 6 residues pruned to eliminate duplicates Z: 18 7.179 1.821 0.300 0.223 0.824 0.353 CB 1.236 15 residues pruned to eliminate duplicates Z: 13 10.969 1.663 0.273 0.719 1.000 0.750 CB 1.227 Z: 12 11.149 1.712 0.340 0.763 1.000 0.909 CB 1.161 12 residues pruned to eliminate duplicates Z: 13 9.779 1.723 0.143 0.761 0.917 0.667 CB 1.240 13 residues pruned to eliminate duplicates Z: 10 9.072 1.793 0.320 0.757 0.889 0.556 CB 1.143 10 residues pruned to eliminate duplicates Z: 12 6.153 1.577 0.273 0.545 0.818 0.636 CB 1.081 12 residues pruned to eliminate duplicates Z: 11 10.916 1.743 0.594 0.818 1.000 0.800 CB 0.943 11 residues pruned to eliminate duplicates Z: 10 8.175 1.685 0.369 0.802 0.889 0.889 CB 1.020 10 residues pruned to eliminate duplicates Z: 9 11.799 1.808 0.559 0.909 1.000 0.750 CB 1.051 28 residues pruned to eliminate duplicates Z: 13 10.341 1.592 0.238 0.858 1.000 0.750 CB 1.116 14 residues pruned to eliminate duplicates Z: 6 3.829 1.929 -0.183 0.551 0.800 0.200 CB 1.292 6 residues pruned to eliminate duplicates Z: 16 6.982 1.940 0.333 0.277 0.733 0.400 CB 1.224 16 residues pruned to eliminate duplicates Z: 16 5.926 1.920 -0.011 0.290 0.800 0.533 CB 1.274 16 residues pruned to eliminate duplicates Z: 19 9.908 1.883 0.335 0.300 0.833 0.278 CB 1.393 18 residues pruned to eliminate duplicates Z: 7 5.959 1.713 0.220 0.433 1.000 0.333 N 1.247 7 residues pruned to eliminate duplicates Z: 26 8.098 1.918 0.133 0.261 0.720 0.280 CB 1.360 26 residues pruned to eliminate duplicates Z: 12 6.582 1.937 0.038 0.368 0.818 0.545 CB 1.390 12 residues pruned to eliminate duplicates Z: 13 7.355 2.038 0.021 0.300 0.833 0.500 CB 1.532 13 residues pruned to eliminate duplicates Z: 7 4.622 2.062 -0.202 0.449 0.833 0.500 N 1.450 7 residues pruned to eliminate duplicates Z: 28 8.661 1.865 0.157 0.258 0.741 0.296 CB 1.376 37 residues pruned to eliminate duplicates Z: 6 3.760 1.536 1.243 0.250 0.600 0.200 N 1.085 6 residues pruned to eliminate duplicates Z: 15 7.977 1.971 0.226 0.250 0.786 0.286 N 1.498 15 residues pruned to eliminate duplicates Z: 14 7.806 1.988 0.333 0.178 0.846 0.308 CB 1.426 14 residues pruned to eliminate duplicates Z: 12 7.636 2.025 0.029 0.280 0.909 0.364 N 1.558 12 residues pruned to eliminate duplicates Z: 24 9.151 1.910 0.382 0.282 0.696 0.348 CB 1.328 24 residues pruned to eliminate duplicates Z: 6 3.448 1.859 0.074 0.391 0.600 0.400 N 1.445 6 residues pruned to eliminate duplicates Z: 21 7.827 1.925 0.344 0.198 0.700 0.400 CB 1.385 21 residues pruned to eliminate duplicates Z: 8 3.220 1.771 0.164 0.253 0.714 0.429 CB 1.098 8 residues pruned to eliminate duplicates Z: 18 7.606 1.957 0.181 0.184 0.882 0.353 CB 1.321 18 residues pruned to eliminate duplicates Z: 22 6.081 1.678 0.422 0.163 0.714 0.143 CB 1.174 13 residues pruned to eliminate duplicates Z: 7 5.884 1.751 0.346 0.797 0.833 0.667 CB 0.943 7 residues pruned to eliminate duplicates Z: 9 3.975 1.785 0.449 0.322 0.500 0.375 CB 1.323 9 residues pruned to eliminate duplicates Z: 9 5.438 1.784 0.138 0.611 0.875 0.625 CB 0.975 9 residues pruned to eliminate duplicates Z: 15 6.149 1.827 0.217 0.480 0.643 0.500 CB 1.172 15 residues pruned to eliminate duplicates Z: 7 8.476 1.820 0.418 0.806 1.000 0.667 CB 1.027 Z: 9 6.939 1.936 -0.083 0.748 0.875 0.625 CB 1.266 7 residues pruned to eliminate duplicates Z: 8 7.596 1.926 -0.023 0.842 1.000 0.571 CB 1.137 8 residues pruned to eliminate duplicates Z: 8 8.501 1.927 -0.092 0.852 1.000 0.571 CB 1.358 9 residues pruned to eliminate duplicates Z: 8 9.727 1.948 0.328 0.819 1.000 0.857 CB 1.078 8 residues pruned to eliminate duplicates Z: 16 6.387 1.633 0.323 0.490 0.800 0.400 CB 0.964 7 residues pruned to eliminate duplicates Z: 7 10.135 1.912 0.550 0.813 1.000 0.667 CB 1.063 7 residues pruned to eliminate duplicates Z: 8 5.175 1.804 0.137 0.619 0.857 0.714 CB 0.995 8 residues pruned to eliminate duplicates Z: 13 9.958 1.865 0.355 0.609 0.833 0.583 CB 1.231 10 residues pruned to eliminate duplicates 121 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 6 D: 11 E: 10 F: 20 G: 14 H: 29 I: 13 CC for partial structure against native data = 17.11 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.446, Connect. = 0.637 for dens.mod. cycle 1 = 0.300, Contrast = 0.517, Connect. = 0.662 for dens.mod. cycle 2 = 0.300, Contrast = 0.593, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.606, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.613, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.615, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.615, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.614, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.613, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.612, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 980 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 186 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 11.550 1.837 0.508 0.594 0.889 0.778 N 1.429 B: 11 8.504 1.870 0.094 0.474 0.900 0.600 CB 1.499 C: 10 3.064 1.711 -0.273 0.254 0.889 0.556 CB 1.225 D: 7 7.589 1.779 0.097 0.674 1.000 0.667 N 1.352 E: 9 5.424 1.656 0.237 0.731 0.875 0.750 CB 0.869 F: 10 5.902 1.803 -0.158 0.844 1.000 1.000 CB 0.965 9 residues pruned to eliminate duplicates G: 12 5.908 1.759 0.240 0.261 0.818 0.455 CB 1.312 11 residues pruned to eliminate duplicates H: 8 5.341 1.791 -0.043 0.608 0.857 0.571 CB 1.241 I: 7 3.770 1.250 0.001 0.738 1.000 0.667 N 0.993 7 residues pruned to eliminate duplicates J: 9 7.292 1.839 0.219 0.909 1.000 1.000 CB 0.816 K: 6 3.417 1.419 0.496 0.311 0.800 0.400 CB 1.109 L: 6 4.354 1.545 0.140 0.600 0.800 0.800 CB 1.256 M: 12 3.286 1.580 0.231 0.255 0.727 0.545 O 0.927 3 residues pruned to eliminate duplicates N: 7 7.225 1.645 0.035 0.830 1.000 0.500 N 1.303 O: 8 7.734 1.875 0.206 0.357 1.000 0.286 CB 1.507 8 residues pruned to eliminate duplicates P: 11 10.709 1.761 0.249 0.841 1.000 0.700 CB 1.148 9 residues pruned to eliminate duplicates Q: 7 3.407 1.904 -0.337 0.256 1.000 0.667 CB 1.458 7 residues pruned to eliminate duplicates R: 10 6.294 1.679 0.390 0.767 0.778 0.667 CB 0.912 9 residues pruned to eliminate duplicates S: 9 5.004 1.747 -0.112 0.673 0.750 0.500 CB 1.296 9 residues pruned to eliminate duplicates T: 7 6.617 1.433 0.349 0.773 1.000 0.833 CB 1.098 7 residues pruned to eliminate duplicates U: 9 8.177 1.643 0.092 0.855 1.000 0.625 CB 1.189 V: 10 6.310 1.561 0.227 0.826 0.889 0.778 CB 0.931 10 residues pruned to eliminate duplicates W: 14 5.180 1.783 0.276 0.312 0.692 0.462 CB 1.124 X: 18 8.846 1.727 0.376 0.348 0.824 0.588 CB 1.292 14 residues pruned to eliminate duplicates Y: 10 7.096 1.673 0.083 0.881 1.000 0.667 CB 0.945 11 residues pruned to eliminate duplicates Z: 10 5.821 1.791 0.270 0.265 0.889 0.556 O 1.255 13 residues pruned to eliminate duplicates Z: 8 6.571 1.793 -0.084 0.859 1.000 0.857 CB 1.114 5 residues pruned to eliminate duplicates Z: 12 5.871 1.861 0.111 0.271 0.818 0.545 O 1.358 9 residues pruned to eliminate duplicates Z: 6 4.206 1.530 0.159 0.559 1.000 0.600 CB 1.002 Z: 7 3.642 1.598 0.199 0.430 1.000 0.667 CB 0.835 Z: 6 2.285 1.586 0.682 0.293 0.400 0.200 O 1.208 Z: 6 5.583 1.858 0.414 0.298 0.800 0.600 O 1.489 6 1.853 1.240 0.283 0.464 0.600 0.600 N 0.901 ? 7 1.867 1.464 0.433 0.251 0.500 0.167 CB 0.968 ? Z: 12 6.401 1.749 0.372 0.339 0.818 0.636 CB 1.171 12 residues pruned to eliminate duplicates Z: 7 4.115 1.586 0.172 0.801 1.000 0.833 N 0.695 7 residues pruned to eliminate duplicates Z: 6 3.430 1.523 0.161 0.420 0.800 0.400 N 1.180 7 0.843 1.298 -0.053 0.287 0.667 0.333 CB 0.534 ? Z: 9 4.634 1.499 0.359 0.395 0.875 0.375 O 1.027 Z: 12 2.800 1.359 0.288 0.207 0.636 0.364 O 1.071 Z: 7 7.847 1.746 0.356 0.862 0.833 0.833 CB 1.191 7 residues pruned to eliminate duplicates Z: 14 4.938 1.334 0.397 0.192 1.000 0.538 O 1.062 Z: 7 3.916 1.648 0.574 0.374 0.667 0.500 N 1.058 6 residues pruned to eliminate duplicates Z: 7 4.660 1.857 0.229 0.544 0.833 0.667 CB 0.959 Z: 14 8.472 1.936 0.304 0.378 0.769 0.462 CB 1.378 14 residues pruned to eliminate duplicates Z: 6 2.023 1.593 -0.133 0.181 0.800 0.400 N 1.203 Z: 6 2.565 1.200 1.153 0.292 0.600 0.400 N 0.934 Z: 7 9.439 1.878 0.500 0.715 0.833 0.500 CB 1.351 Z: 6 2.536 1.400 0.120 0.451 0.800 0.600 O 0.950 Z: 12 3.759 1.513 0.310 0.225 0.727 0.273 N 1.084 Z: 10 3.604 1.377 0.779 0.222 0.778 0.444 CB 0.873 Z: 6 2.155 1.453 0.439 0.308 0.800 0.400 CB 0.713 Z: 8 3.915 1.607 0.453 0.294 0.714 0.429 CB 1.118 Using tripeptides from previous cycle as seeds Z: 12 5.213 1.764 0.102 0.198 0.909 0.545 CB 1.275 11 residues pruned to eliminate duplicates Z: 6 3.369 1.888 0.082 0.178 0.800 0.200 O 1.360 7 residues pruned to eliminate duplicates Z: 6 5.294 1.288 0.678 0.477 1.000 0.600 C 1.121 Z: 13 8.237 1.631 0.127 0.898 1.000 1.000 CB 0.925 12 residues pruned to eliminate duplicates Z: 14 7.679 1.708 0.064 0.587 0.923 0.692 CB 1.168 14 residues pruned to eliminate duplicates Z: 9 6.489 1.844 -0.050 0.741 1.000 0.750 CB 1.056 9 residues pruned to eliminate duplicates Z: 12 8.478 1.721 0.304 0.620 0.909 0.455 CB 1.119 14 residues pruned to eliminate duplicates Z: 10 5.843 1.799 0.068 0.696 1.000 0.778 CB 0.847 10 residues pruned to eliminate duplicates Z: 10 7.187 1.811 0.059 0.749 1.000 0.778 CB 1.000 9 residues pruned to eliminate duplicates Z: 9 4.976 1.667 0.223 0.374 0.750 0.375 O 1.316 9 residues pruned to eliminate duplicates Z: 6 4.080 1.722 0.253 0.388 0.800 0.600 CB 1.190 6 residues pruned to eliminate duplicates Z: 7 4.211 1.818 0.203 0.247 0.833 0.500 CB 1.262 6 residues pruned to eliminate duplicates Z: 8 4.737 1.834 0.179 0.265 0.857 0.429 CB 1.263 7 residues pruned to eliminate duplicates Z: 11 5.190 1.566 0.212 0.606 0.900 0.100 CB 0.869 17 residues pruned to eliminate duplicates Z: 8 7.422 1.812 0.172 0.650 0.857 0.571 CB 1.340 8 residues pruned to eliminate duplicates Z: 9 5.417 1.919 -0.006 0.475 0.750 0.625 CB 1.373 Z: 20 7.222 1.869 0.318 0.321 0.632 0.316 CB 1.297 20 residues pruned to eliminate duplicates Z: 8 3.745 2.030 0.125 0.276 0.571 0.286 CB 1.397 8 residues pruned to eliminate duplicates Z: 20 6.273 1.845 0.115 0.224 0.737 0.316 CB 1.311 20 residues pruned to eliminate duplicates Z: 8 5.047 2.033 0.144 0.407 0.714 0.571 CB 1.265 8 residues pruned to eliminate duplicates Z: 14 6.558 1.949 -0.008 0.478 0.692 0.462 CB 1.389 14 residues pruned to eliminate duplicates Z: 20 8.265 1.842 0.230 0.333 0.737 0.368 CB 1.364 20 residues pruned to eliminate duplicates Z: 17 11.143 1.881 0.369 0.402 0.938 0.375 CB 1.280 29 residues pruned to eliminate duplicates Z: 7 5.363 1.644 0.088 0.678 1.000 0.667 N 1.039 Z: 8 2.639 1.547 0.303 0.432 0.857 0.571 N 0.619 8 residues pruned to eliminate duplicates Z: 15 10.802 1.650 0.213 0.674 1.000 0.786 CB 1.228 17 residues pruned to eliminate duplicates Z: 11 11.069 1.690 0.462 0.843 1.000 1.000 CB 1.055 11 residues pruned to eliminate duplicates Z: 12 7.519 1.633 0.374 0.621 0.818 0.636 CB 1.102 11 residues pruned to eliminate duplicates Z: 11 11.906 1.684 0.666 0.794 1.000 0.700 CB 1.037 11 residues pruned to eliminate duplicates Z: 13 11.607 1.638 0.505 0.821 1.000 0.833 CB 1.029 13 residues pruned to eliminate duplicates Z: 14 10.572 1.520 0.567 0.728 1.000 0.692 CB 1.002 12 residues pruned to eliminate duplicates Z: 15 9.789 1.581 0.245 0.821 1.000 0.857 CB 1.005 15 residues pruned to eliminate duplicates Z: 10 8.241 1.646 0.288 0.791 0.889 0.778 CB 1.129 10 residues pruned to eliminate duplicates Z: 9 7.582 1.692 0.416 0.772 1.000 0.875 CB 0.879 9 residues pruned to eliminate duplicates Z: 12 6.393 1.566 0.102 0.554 0.909 0.364 CB 1.166 12 residues pruned to eliminate duplicates Z: 10 6.810 1.872 0.067 0.349 0.889 0.222 N 1.506 19 residues pruned to eliminate duplicates Z: 20 9.530 1.953 0.108 0.324 0.842 0.526 CB 1.456 33 residues pruned to eliminate duplicates Z: 9 4.257 1.504 0.177 0.609 0.750 0.500 CB 1.022 9 residues pruned to eliminate duplicates Z: 21 6.229 1.823 0.004 0.215 0.850 0.500 CB 1.252 21 residues pruned to eliminate duplicates Z: 11 7.619 2.037 0.300 0.273 0.800 0.300 CB 1.473 11 residues pruned to eliminate duplicates Z: 16 6.225 1.873 0.193 0.217 0.733 0.200 CB 1.367 16 residues pruned to eliminate duplicates Z: 14 8.496 2.001 0.150 0.314 0.846 0.462 CB 1.486 14 residues pruned to eliminate duplicates Z: 13 8.320 1.914 0.393 0.371 0.750 0.250 CB 1.379 13 residues pruned to eliminate duplicates Z: 10 6.939 2.062 0.260 0.313 0.778 0.444 CB 1.409 10 residues pruned to eliminate duplicates Z: 13 6.973 1.940 0.205 0.321 0.750 0.417 N 1.399 13 residues pruned to eliminate duplicates Z: 16 8.603 1.945 0.273 0.293 0.800 0.267 CB 1.415 16 residues pruned to eliminate duplicates Z: 10 7.680 1.995 0.393 0.298 0.889 0.222 N 1.299 10 residues pruned to eliminate duplicates Z: 15 8.535 1.848 0.444 0.313 0.786 0.357 CB 1.339 13 residues pruned to eliminate duplicates Z: 11 8.348 1.757 0.435 0.575 0.900 0.400 CB 1.083 Z: 7 4.084 1.844 0.129 0.385 0.667 0.000 N 1.357 7 residues pruned to eliminate duplicates Z: 13 6.922 1.807 0.084 0.517 0.833 0.417 CB 1.204 21 residues pruned to eliminate duplicates Z: 7 9.074 1.937 0.190 0.850 1.000 0.833 CB 1.190 7 residues pruned to eliminate duplicates Z: 10 6.660 1.889 0.129 0.655 0.889 0.667 CB 1.014 10 residues pruned to eliminate duplicates Z: 10 6.622 1.863 0.220 0.662 0.778 0.444 CB 1.075 10 residues pruned to eliminate duplicates Z: 7 8.285 1.925 0.291 0.835 1.000 0.833 CB 1.020 9 residues pruned to eliminate duplicates Z: 6 7.794 1.884 0.312 0.848 1.000 0.600 CB 1.046 6 residues pruned to eliminate duplicates Z: 14 5.540 1.753 0.197 0.524 0.923 0.385 CB 0.775 9 residues pruned to eliminate duplicates Z: 7 6.658 1.814 0.402 0.734 0.833 0.500 CB 1.040 7 residues pruned to eliminate duplicates 117 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 7 D: 11 E: 11 F: 8 G: 16 H: 17 I: 32 CC for partial structure against native data = 16.73 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.459, Connect. = 0.640 for dens.mod. cycle 1 = 0.300, Contrast = 0.521, Connect. = 0.661 for dens.mod. cycle 2 = 0.300, Contrast = 0.597, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.610, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.616, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.618, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.619, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.619, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.618, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.617, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 980 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 188 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 8.113 1.742 0.557 0.752 0.857 0.429 CB 1.054 B: 11 6.721 1.690 0.527 0.360 0.800 0.500 N 1.196 C: 12 10.217 1.651 0.359 0.824 1.000 0.727 CB 1.037 D: 10 6.385 1.917 0.236 0.289 0.778 0.333 N 1.465 E: 7 4.169 1.833 -0.077 0.726 0.833 0.500 CB 0.985 7 residues pruned to eliminate duplicates F: 12 8.382 1.583 0.218 0.881 0.909 0.636 CB 1.044 12 residues pruned to eliminate duplicates G: 10 6.796 1.720 0.200 0.774 0.889 0.667 CB 0.969 10 residues pruned to eliminate duplicates H: 11 4.818 1.726 0.001 0.433 0.800 0.400 N 1.182 11 residues pruned to eliminate duplicates I: 10 2.686 1.653 -0.149 0.330 0.778 0.333 CB 0.986 J: 8 4.199 1.688 0.025 0.535 0.857 0.571 CB 1.034 K: 9 7.171 1.748 0.448 0.821 1.000 0.875 CB 0.758 L: 10 9.080 1.780 0.136 0.883 1.000 0.889 CB 1.082 9 residues pruned to eliminate duplicates M: 8 6.620 1.920 0.151 0.505 0.857 0.714 CB 1.314 8 residues pruned to eliminate duplicates N: 7 2.514 1.844 -0.124 0.479 0.833 0.500 CB 0.779 O: 12 8.115 1.637 0.494 0.558 0.909 0.636 N 1.040 P: 15 7.292 1.826 0.212 0.353 0.786 0.429 CB 1.315 Q: 11 4.462 1.588 0.658 0.215 0.700 0.400 N 1.070 11 residues pruned to eliminate duplicates R: 7 2.767 1.459 0.247 0.273 1.000 0.167 N 0.803 S: 20 7.722 1.732 0.537 0.293 0.789 0.263 CB 1.064 T: 11 6.384 1.594 0.283 0.867 1.000 1.000 CB 0.722 U: 8 2.209 1.608 -0.094 0.403 0.857 0.714 CB 0.740 8 residues pruned to eliminate duplicates V: 12 5.946 1.822 0.160 0.313 0.818 0.455 CB 1.275 W: 11 10.785 1.584 0.338 0.893 1.000 0.900 N 1.155 12 residues pruned to eliminate duplicates X: 6 5.039 1.773 -0.073 0.674 0.800 0.800 CB 1.460 7 residues pruned to eliminate duplicates Y: 6 2.118 1.479 0.761 0.295 0.600 0.400 CB 0.762 Z: 6 3.681 1.390 0.186 0.546 1.000 0.400 N 0.955 Z: 10 4.920 1.852 -0.022 0.293 0.889 0.556 CB 1.285 10 residues pruned to eliminate duplicates Z: 6 3.857 1.625 0.506 0.299 0.800 0.600 N 1.103 Z: 10 7.373 1.857 0.375 0.332 0.889 0.667 N 1.302 11 residues pruned to eliminate duplicates Z: 7 5.752 1.674 0.051 0.688 0.833 0.667 CB 1.348 Z: 6 5.536 1.777 0.358 0.870 1.000 1.000 CB 0.748 Z: 6 4.975 1.819 0.024 0.413 1.000 0.400 N 1.308 Z: 8 8.172 1.659 0.307 0.827 0.857 0.714 N 1.252 7 1.405 1.515 0.069 0.083 0.667 0.500 CB 0.910 ? Z: 8 9.112 1.816 0.439 0.733 1.000 0.857 CB 1.069 8 residues pruned to eliminate duplicates Z: 9 7.343 1.631 0.197 0.818 1.000 0.750 CB 1.009 8 residues pruned to eliminate duplicates Z: 7 3.023 1.446 0.064 0.371 0.833 0.500 O 1.106 Z: 25 9.963 1.845 0.334 0.324 0.750 0.542 CB 1.338 9 residues pruned to eliminate duplicates Z: 10 5.441 1.524 0.277 0.763 0.667 0.667 CB 1.107 9 residues pruned to eliminate duplicates Z: 12 3.767 1.681 0.398 0.212 0.545 0.273 CB 1.244 12 residues pruned to eliminate duplicates Z: 10 6.027 1.624 0.208 0.671 0.889 0.667 CB 0.984 9 residues pruned to eliminate duplicates Z: 11 4.534 1.705 0.110 0.308 0.800 0.800 CB 1.172 11 residues pruned to eliminate duplicates Z: 7 4.153 1.498 0.275 0.440 0.833 0.333 N 1.133 6 residues pruned to eliminate duplicates Z: 6 2.102 1.313 0.327 0.348 0.800 0.600 N 0.795 Z: 7 5.043 1.783 -0.088 0.836 0.833 0.833 CB 1.137 6 1.793 1.460 0.157 0.291 0.600 0.600 N 1.000 ? Z: 7 7.628 1.876 0.181 0.861 0.833 0.833 CB 1.239 6 residues pruned to eliminate duplicates Z: 8 4.091 1.715 -0.135 0.494 0.857 0.857 CB 1.223 8 residues pruned to eliminate duplicates Z: 8 2.065 1.502 0.312 0.186 0.714 0.429 O 0.808 Z: 17 8.385 1.682 0.165 0.476 0.812 0.625 O 1.348 12 residues pruned to eliminate duplicates Z: 14 4.274 1.520 0.282 0.427 0.692 0.538 CB 0.947 Z: 14 6.611 1.843 0.188 0.423 0.769 0.462 CB 1.180 22 residues pruned to eliminate duplicates Z: 7 2.996 1.695 0.595 0.250 0.500 0.333 N 1.207 Z: 8 4.418 1.589 0.218 0.447 0.857 0.714 N 1.063 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 12.777 1.984 0.517 0.703 1.000 0.333 CB 1.440 12 residues pruned to eliminate duplicates Z: 6 12.461 2.045 0.383 0.874 1.000 0.800 CB 1.434 6 residues pruned to eliminate duplicates Z: 10 8.944 1.773 0.181 0.619 1.000 0.556 CB 1.272 10 residues pruned to eliminate duplicates Z: 9 9.159 1.904 0.145 0.668 0.875 0.750 CB 1.453 9 residues pruned to eliminate duplicates Z: 16 9.513 1.740 0.274 0.433 0.933 0.400 N 1.273 8 residues pruned to eliminate duplicates Z: 11 7.741 1.729 0.308 0.495 0.900 0.500 CB 1.209 11 residues pruned to eliminate duplicates Z: 7 8.667 1.855 0.139 0.790 0.833 0.667 N 1.557 6 residues pruned to eliminate duplicates Z: 6 4.368 1.768 -0.016 0.376 1.000 0.800 O 1.281 Z: 6 3.124 1.615 -0.219 0.406 1.000 0.400 N 1.224 6 residues pruned to eliminate duplicates Z: 10 7.242 1.911 0.330 0.378 0.778 0.667 N 1.390 10 residues pruned to eliminate duplicates Z: 12 8.968 1.612 0.538 0.826 0.818 0.727 CB 1.005 12 residues pruned to eliminate duplicates Z: 10 4.172 1.663 0.434 0.470 0.667 0.556 N 0.902 10 residues pruned to eliminate duplicates Z: 10 7.416 1.830 -0.047 0.833 1.000 0.778 CB 1.064 10 residues pruned to eliminate duplicates Z: 14 6.146 1.759 0.080 0.520 0.846 0.538 CB 1.040 14 residues pruned to eliminate duplicates Z: 14 6.204 1.715 0.163 0.480 0.846 0.769 CB 1.041 14 residues pruned to eliminate duplicates Z: 11 8.011 1.713 0.287 0.521 0.900 0.600 CB 1.251 11 residues pruned to eliminate duplicates Z: 13 7.192 1.675 0.099 0.595 0.917 0.500 CB 1.124 13 residues pruned to eliminate duplicates Z: 11 6.467 1.752 0.160 0.578 0.800 0.600 CB 1.167 11 residues pruned to eliminate duplicates Z: 9 4.887 1.558 0.371 0.491 0.750 0.375 N 1.089 9 residues pruned to eliminate duplicates Z: 8 4.259 1.728 0.177 0.228 1.000 0.286 CB 1.088 Z: 7 9.552 1.891 0.416 0.730 0.833 0.500 CB 1.420 7 residues pruned to eliminate duplicates Z: 7 6.138 1.857 -0.022 0.730 0.833 0.667 CB 1.347 7 residues pruned to eliminate duplicates Z: 10 7.282 1.679 0.325 0.699 0.778 0.444 CB 1.170 10 residues pruned to eliminate duplicates Z: 8 5.212 1.619 0.036 0.758 0.857 0.429 CB 1.089 8 residues pruned to eliminate duplicates Z: 13 7.684 1.927 0.120 0.479 0.750 0.333 CB 1.400 13 residues pruned to eliminate duplicates Z: 10 10.446 1.970 0.582 0.391 0.778 0.222 CB 1.612 10 residues pruned to eliminate duplicates Z: 19 7.144 1.711 0.443 0.338 0.722 0.278 CB 1.127 16 residues pruned to eliminate duplicates Z: 6 6.737 1.565 0.587 0.511 1.000 0.400 O 1.201 6 residues pruned to eliminate duplicates Z: 13 6.027 2.011 0.134 0.294 0.750 0.167 CB 1.280 13 residues pruned to eliminate duplicates Z: 7 3.858 1.845 0.037 0.364 0.833 0.333 CB 1.144 7 residues pruned to eliminate duplicates Z: 17 6.783 1.855 0.304 0.277 0.812 0.375 CB 1.110 17 residues pruned to eliminate duplicates Z: 6 4.177 1.779 0.129 0.283 1.000 0.200 CB 1.188 6 residues pruned to eliminate duplicates Z: 8 3.785 1.646 0.045 0.296 1.000 0.571 N 1.044 7 residues pruned to eliminate duplicates Z: 10 4.638 1.592 -0.199 0.613 0.889 0.667 CB 1.224 9 residues pruned to eliminate duplicates Z: 6 6.687 1.665 0.519 0.735 1.000 0.600 N 0.957 8 residues pruned to eliminate duplicates Z: 13 11.953 1.606 0.400 0.846 1.000 1.000 CB 1.140 13 residues pruned to eliminate duplicates Z: 14 9.462 1.573 0.169 0.811 0.923 0.615 CB 1.179 14 residues pruned to eliminate duplicates Z: 12 9.915 1.695 0.132 0.829 1.000 0.727 CB 1.173 12 residues pruned to eliminate duplicates Z: 13 10.118 1.671 0.133 0.817 1.000 0.917 CB 1.171 13 residues pruned to eliminate duplicates Z: 10 10.051 1.703 0.321 0.866 1.000 1.000 CB 1.090 10 residues pruned to eliminate duplicates Z: 12 6.836 1.682 0.385 0.559 0.818 0.636 CB 1.021 12 residues pruned to eliminate duplicates Z: 13 9.662 1.676 0.312 0.818 0.917 0.917 CB 1.050 13 residues pruned to eliminate duplicates Z: 12 11.506 1.633 0.375 0.830 1.000 0.727 CB 1.161 12 residues pruned to eliminate duplicates Z: 12 9.484 1.690 0.256 0.700 1.000 0.727 CB 1.123 10 residues pruned to eliminate duplicates Z: 11 6.536 1.521 0.146 0.828 0.800 0.700 O 1.116 11 residues pruned to eliminate duplicates Z: 8 2.554 1.296 0.495 0.209 1.000 0.571 N 0.702 5 residues pruned to eliminate duplicates Z: 13 8.830 1.537 0.615 0.733 1.000 0.500 CB 0.833 13 residues pruned to eliminate duplicates Z: 6 2.192 1.542 0.079 0.340 0.600 0.200 CB 1.168 5 residues pruned to eliminate duplicates Z: 6 4.233 1.540 0.464 0.283 1.000 0.200 N 1.072 6 residues pruned to eliminate duplicates Z: 20 8.390 1.870 0.167 0.241 0.789 0.105 CB 1.507 20 residues pruned to eliminate duplicates Z: 11 7.321 1.828 0.238 0.360 0.800 0.300 N 1.486 13 residues pruned to eliminate duplicates Z: 8 4.514 1.630 0.087 0.492 0.857 0.429 N 1.132 8 residues pruned to eliminate duplicates Z: 6 4.476 1.573 0.410 0.451 0.800 0.200 O 1.186 Z: 6 3.211 1.774 0.106 0.300 0.800 0.600 CB 1.143 6 residues pruned to eliminate duplicates Z: 13 6.007 1.962 0.136 0.310 0.750 0.333 CB 1.281 13 residues pruned to eliminate duplicates Z: 23 6.355 1.765 0.015 0.297 0.727 0.364 CB 1.304 23 residues pruned to eliminate duplicates Z: 22 6.920 1.868 0.101 0.253 0.714 0.429 N 1.365 22 residues pruned to eliminate duplicates Z: 22 9.196 1.852 0.095 0.380 0.857 0.381 N 1.312 22 residues pruned to eliminate duplicates Z: 17 6.251 1.828 0.550 0.146 0.625 0.188 CB 1.366 17 residues pruned to eliminate duplicates Z: 24 7.403 1.819 0.288 0.285 0.739 0.348 CB 1.136 24 residues pruned to eliminate duplicates Z: 14 4.394 1.822 0.159 0.254 0.692 0.231 O 1.106 14 residues pruned to eliminate duplicates Z: 12 8.177 2.025 0.212 0.325 0.818 0.364 CB 1.488 12 residues pruned to eliminate duplicates Z: 12 6.604 1.982 0.073 0.251 0.818 0.364 O 1.523 12 residues pruned to eliminate duplicates Z: 18 9.272 2.004 0.360 0.274 0.706 0.412 CB 1.511 18 residues pruned to eliminate duplicates Z: 26 9.145 1.804 0.309 0.300 0.760 0.360 CB 1.274 26 residues pruned to eliminate duplicates Z: 12 3.027 1.658 0.151 0.164 0.727 0.364 CB 0.990 Z: 23 7.668 1.843 0.272 0.278 0.818 0.409 CB 1.095 35 residues pruned to eliminate duplicates Z: 22 8.324 1.908 0.206 0.305 0.714 0.476 CB 1.374 22 residues pruned to eliminate duplicates Z: 26 12.089 1.848 0.354 0.363 0.880 0.440 CB 1.273 54 residues pruned to eliminate duplicates Z: 6 6.263 1.607 0.728 0.482 0.800 0.600 N 1.284 6 residues pruned to eliminate duplicates Z: 10 6.960 1.828 0.210 0.555 0.778 0.333 CB 1.278 10 residues pruned to eliminate duplicates 117 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 7 D: 10 E: 12 F: 8 G: 18 H: 15 I: 31 CC for partial structure against native data = 16.57 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.462, Connect. = 0.641 for dens.mod. cycle 1 = 0.300, Contrast = 0.523, Connect. = 0.658 for dens.mod. cycle 2 = 0.300, Contrast = 0.599, Connect. = 0.698 for dens.mod. cycle 3 = 0.300, Contrast = 0.612, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.618, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.619, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.620, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.620, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.619, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.618, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 972 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 191 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.304 1.413 0.588 0.618 0.857 0.571 CB 1.108 B: 11 6.395 1.769 0.483 0.301 0.700 0.400 CB 1.376 C: 7 5.074 1.907 -0.236 0.879 0.833 0.667 CB 1.237 D: 8 4.310 1.759 0.373 0.623 0.714 0.571 CB 0.841 E: 12 6.022 1.787 0.278 0.410 0.727 0.364 N 1.202 12 residues pruned to eliminate duplicates F: 7 7.239 1.670 0.452 0.489 1.000 0.500 CB 1.232 G: 10 8.461 1.539 0.634 0.346 1.000 0.333 N 1.326 H: 6 6.768 1.820 -0.043 0.811 1.000 0.800 CB 1.325 6 residues pruned to eliminate duplicates I: 9 6.869 1.829 0.436 0.437 0.875 0.750 CB 1.127 J: 7 3.546 1.584 0.247 0.486 0.667 0.333 O 1.115 K: 7 6.850 1.765 0.269 0.488 1.000 0.500 N 1.264 L: 11 10.946 1.606 0.408 0.824 1.000 0.600 CB 1.156 M: 9 6.193 1.777 0.250 0.859 0.875 0.875 CB 0.829 N: 11 10.638 1.668 0.474 0.862 1.000 0.700 CB 1.005 11 residues pruned to eliminate duplicates O: 6 5.002 1.552 0.293 0.559 0.800 0.800 O 1.316 6 residues pruned to eliminate duplicates P: 9 3.942 1.866 0.230 0.243 0.625 0.375 CB 1.309 Q: 7 5.348 1.719 0.256 0.456 0.833 0.500 CB 1.269 7 residues pruned to eliminate duplicates R: 6 5.065 1.547 0.313 0.690 0.800 0.800 CB 1.172 S: 6 2.334 1.487 0.165 0.458 0.800 0.400 O 0.786 T: 7 8.677 1.969 0.005 0.882 1.000 0.833 CB 1.296 7 residues pruned to eliminate duplicates U: 7 2.898 1.653 0.139 0.321 0.667 0.500 N 1.149 7 residues pruned to eliminate duplicates V: 7 4.259 1.503 0.790 0.359 0.667 0.333 N 1.129 W: 7 5.302 1.584 0.752 0.404 0.833 0.500 CB 1.036 X: 7 7.986 1.778 -0.028 0.832 1.000 0.833 O 1.416 6 residues pruned to eliminate duplicates Y: 6 4.058 1.676 0.586 0.297 0.600 0.400 N 1.427 Z: 12 8.883 1.791 0.390 0.599 0.818 0.727 N 1.197 Z: 13 6.366 1.579 0.021 0.860 1.000 0.833 CB 0.838 Z: 6 2.374 1.712 0.544 0.315 0.600 0.400 CB 0.821 Z: 6 8.004 1.442 0.688 0.774 1.000 0.800 N 1.154 Z: 6 3.017 1.271 0.731 0.296 0.800 0.600 CB 0.963 5 residues pruned to eliminate duplicates Z: 11 6.476 1.841 0.213 0.411 0.800 0.300 CB 1.258 11 residues pruned to eliminate duplicates Z: 9 4.043 1.585 0.518 0.294 0.750 0.500 CB 0.998 9 residues pruned to eliminate duplicates Z: 7 5.055 1.696 0.173 0.485 0.833 0.500 CB 1.264 Z: 9 4.286 1.744 0.164 0.454 0.750 0.625 CB 1.044 9 residues pruned to eliminate duplicates Z: 8 3.809 1.417 0.065 0.522 0.857 0.571 CB 1.089 6 residues pruned to eliminate duplicates Z: 10 9.855 1.742 0.289 0.804 1.000 0.556 CB 1.122 8 residues pruned to eliminate duplicates Z: 15 4.031 1.732 0.193 0.220 0.714 0.429 CB 1.014 11 residues pruned to eliminate duplicates Z: 9 2.631 1.346 0.466 0.214 0.750 0.500 CB 0.880 Z: 7 3.116 1.448 0.297 0.461 0.833 0.500 N 0.846 Z: 6 5.373 1.863 0.276 0.655 0.800 0.800 CB 1.094 Z: 11 6.846 1.639 0.192 0.575 1.000 0.800 CB 1.031 7 residues pruned to eliminate duplicates 7 1.498 1.272 0.531 0.237 0.500 0.333 N 0.852 ? 7 1.341 1.035 0.784 0.394 0.667 0.333 CB 0.497 ? Z: 7 2.390 1.467 0.135 0.399 0.667 0.500 CB 0.977 Z: 6 12.692 1.696 1.078 0.813 1.000 0.800 CB 1.227 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 4.585 1.674 0.240 0.263 0.583 0.167 N 1.432 7 residues pruned to eliminate duplicates Z: 8 2.968 1.729 0.335 0.236 0.571 0.000 CB 1.157 8 residues pruned to eliminate duplicates Z: 9 3.604 1.600 0.237 0.288 0.625 0.250 CB 1.308 7 residues pruned to eliminate duplicates Z: 7 10.572 1.780 0.702 0.793 1.000 0.667 CB 1.102 11 residues pruned to eliminate duplicates Z: 7 12.244 1.964 0.318 0.758 1.000 0.667 CB 1.535 7 residues pruned to eliminate duplicates Z: 6 8.639 1.999 0.027 0.856 1.000 0.800 CB 1.388 6 residues pruned to eliminate duplicates Z: 8 9.970 1.918 0.198 0.808 1.000 0.571 CB 1.253 8 residues pruned to eliminate duplicates Z: 7 12.012 1.973 0.355 0.731 1.000 0.667 CB 1.490 7 residues pruned to eliminate duplicates Z: 11 9.364 1.797 0.225 0.503 0.900 0.400 CB 1.490 7 residues pruned to eliminate duplicates Z: 9 10.585 1.961 0.087 0.673 1.000 0.625 CB 1.496 9 residues pruned to eliminate duplicates Z: 7 2.388 1.721 0.270 0.220 0.667 0.500 N 0.930 Z: 12 9.112 1.683 0.353 0.857 0.909 0.636 CB 0.979 12 residues pruned to eliminate duplicates Z: 12 11.716 1.599 0.227 0.868 1.000 0.909 O 1.315 11 residues pruned to eliminate duplicates Z: 11 9.241 1.637 0.238 0.892 1.000 0.900 CB 1.035 11 residues pruned to eliminate duplicates Z: 11 13.608 1.671 0.541 0.857 1.000 0.600 CB 1.232 12 residues pruned to eliminate duplicates Z: 10 13.218 1.661 0.794 0.823 0.889 0.778 CB 1.258 11 residues pruned to eliminate duplicates Z: 8 9.359 1.433 0.700 0.778 1.000 0.714 O 1.136 8 residues pruned to eliminate duplicates Z: 6 3.837 1.624 0.072 0.671 0.800 0.600 CB 1.053 6 residues pruned to eliminate duplicates Z: 12 6.529 1.603 0.155 0.441 0.909 0.545 N 1.242 12 residues pruned to eliminate duplicates Z: 12 5.042 1.581 0.152 0.439 0.818 0.364 CB 1.086 12 residues pruned to eliminate duplicates Z: 9 4.365 1.832 -0.051 0.295 0.875 0.375 CB 1.276 6 residues pruned to eliminate duplicates Z: 6 3.483 1.379 0.515 0.434 1.000 0.600 N 0.798 6 residues pruned to eliminate duplicates Z: 8 4.204 1.776 0.092 0.367 0.857 0.429 CB 1.103 8 residues pruned to eliminate duplicates Z: 8 4.409 1.749 0.193 0.127 1.000 0.286 CB 1.273 8 residues pruned to eliminate duplicates Z: 7 8.211 1.871 0.496 0.691 0.667 0.500 CB 1.508 7 residues pruned to eliminate duplicates Z: 10 6.780 1.879 0.139 0.466 0.778 0.556 N 1.405 10 residues pruned to eliminate duplicates Z: 12 6.200 1.773 0.432 0.307 0.636 0.182 CB 1.434 12 residues pruned to eliminate duplicates Z: 10 4.343 1.994 0.039 0.387 0.556 0.333 CB 1.417 Z: 10 5.983 1.643 0.302 0.597 0.778 0.333 CB 1.093 20 residues pruned to eliminate duplicates Z: 16 8.026 1.860 0.104 0.458 0.733 0.333 N 1.436 16 residues pruned to eliminate duplicates Z: 6 2.346 1.457 0.451 0.400 0.800 0.800 CB 0.689 6 residues pruned to eliminate duplicates Z: 12 5.747 1.913 0.323 0.323 0.545 0.455 CB 1.525 12 residues pruned to eliminate duplicates Z: 15 3.533 1.821 0.318 0.225 0.571 0.429 CB 0.950 15 residues pruned to eliminate duplicates Z: 17 9.698 1.890 0.337 0.434 0.750 0.375 CB 1.369 15 residues pruned to eliminate duplicates Z: 8 4.834 1.594 0.481 0.422 0.714 0.571 CB 1.176 8 residues pruned to eliminate duplicates Z: 15 5.163 1.810 0.468 0.234 0.643 0.500 CB 1.101 15 residues pruned to eliminate duplicates Z: 9 3.902 1.830 0.443 0.203 0.500 0.250 CB 1.486 9 residues pruned to eliminate duplicates Z: 18 7.798 1.896 0.245 0.323 0.706 0.353 CB 1.379 18 residues pruned to eliminate duplicates Z: 11 7.185 1.786 0.531 0.298 0.700 0.200 CB 1.488 11 residues pruned to eliminate duplicates Z: 7 3.266 1.604 0.236 0.616 0.833 0.500 N 0.724 6 residues pruned to eliminate duplicates Z: 12 10.985 1.692 0.305 0.856 1.000 0.909 CB 1.106 17 residues pruned to eliminate duplicates Z: 11 11.889 1.598 0.612 0.854 1.000 0.900 CB 1.078 11 residues pruned to eliminate duplicates Z: 13 12.099 1.618 0.324 0.822 1.000 0.750 N 1.233 13 residues pruned to eliminate duplicates Z: 13 10.988 1.520 0.520 0.871 1.000 0.833 CB 1.002 11 residues pruned to eliminate duplicates Z: 12 11.538 1.678 0.424 0.858 1.000 0.818 CB 1.072 12 residues pruned to eliminate duplicates Z: 11 9.499 1.640 0.322 0.737 1.000 0.700 CB 1.121 11 residues pruned to eliminate duplicates Z: 11 8.712 1.651 0.338 0.756 0.900 0.600 CB 1.103 11 residues pruned to eliminate duplicates Z: 9 4.320 1.650 0.230 0.483 0.750 0.500 CB 1.021 9 residues pruned to eliminate duplicates Z: 7 6.752 1.735 0.099 0.692 1.000 0.667 CB 1.213 7 residues pruned to eliminate duplicates Z: 7 5.982 1.716 -0.003 0.720 1.000 0.500 CB 1.171 7 residues pruned to eliminate duplicates Z: 7 2.660 1.410 0.146 0.237 1.000 0.333 CB 0.912 4 residues pruned to eliminate duplicates Z: 11 9.131 1.628 0.312 0.805 1.000 0.800 CB 1.036 11 residues pruned to eliminate duplicates Z: 9 3.029 1.449 0.403 0.275 0.750 0.250 CB 0.906 Z: 7 2.446 1.675 -0.067 0.439 0.667 0.333 N 1.021 6 1.695 1.495 0.694 0.260 0.400 0.400 O 0.984 ? Z: 6 6.011 1.757 0.240 0.452 1.000 0.800 N 1.296 6 residues pruned to eliminate duplicates Z: 12 6.203 1.897 0.261 0.273 0.909 0.455 CB 1.112 14 residues pruned to eliminate duplicates Z: 7 3.951 1.577 0.367 0.313 0.833 0.167 N 1.105 11 residues pruned to eliminate duplicates Z: 6 8.799 1.687 0.697 0.790 0.800 0.600 N 1.332 Z: 7 7.015 1.618 0.280 0.716 0.833 0.667 CB 1.365 6 residues pruned to eliminate duplicates Z: 6 9.738 1.863 0.691 0.779 0.800 0.800 CB 1.351 6 residues pruned to eliminate duplicates Z: 6 9.114 1.897 0.626 0.568 0.800 0.400 CB 1.547 6 residues pruned to eliminate duplicates Z: 6 8.531 1.929 0.679 0.485 0.800 0.400 CB 1.496 6 residues pruned to eliminate duplicates 106 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 7 D: 9 E: 10 F: 18 G: 16 H: 8 I: 14 J: 7 CC for partial structure against native data = 16.48 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.451, Connect. = 0.630 for dens.mod. cycle 1 = 0.300, Contrast = 0.515, Connect. = 0.655 for dens.mod. cycle 2 = 0.300, Contrast = 0.591, Connect. = 0.693 for dens.mod. cycle 3 = 0.300, Contrast = 0.604, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.612, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.614, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.616, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.616, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.616, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.615, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 968 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 181 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.789 2.016 0.009 0.268 1.000 0.500 O 1.513 B: 11 5.055 1.689 0.109 0.316 0.800 0.500 CB 1.308 C: 19 7.552 1.845 0.178 0.414 0.833 0.500 CB 1.076 D: 6 7.028 1.862 -0.090 0.758 1.000 0.600 O 1.475 E: 7 9.359 1.853 0.296 0.737 1.000 0.833 N 1.285 F: 8 5.518 1.746 0.321 0.471 0.857 0.571 CB 1.086 G: 12 7.461 1.683 0.185 0.807 0.909 0.727 CB 0.949 H: 8 8.719 1.606 0.549 0.512 1.000 0.429 N 1.309 9 residues pruned to eliminate duplicates I: 6 8.687 1.914 0.304 0.686 1.000 0.600 CB 1.313 6 residues pruned to eliminate duplicates J: 8 5.979 1.634 0.285 0.511 1.000 0.571 CB 1.064 8 residues pruned to eliminate duplicates K: 7 4.262 1.287 0.873 0.366 0.833 0.500 C 1.000 L: 21 8.003 1.782 0.312 0.394 0.800 0.550 CB 1.070 27 residues pruned to eliminate duplicates M: 11 5.572 1.557 0.248 0.622 0.900 0.400 CB 0.898 N: 6 3.566 1.479 0.252 0.691 0.800 0.600 CB 0.904 6 residues pruned to eliminate duplicates O: 8 4.880 1.804 0.286 0.370 0.857 0.429 CB 1.065 9 residues pruned to eliminate duplicates P: 11 8.812 1.693 0.409 0.857 0.900 0.800 CB 0.956 11 residues pruned to eliminate duplicates Q: 11 8.749 1.609 0.273 0.785 0.900 0.600 CB 1.168 12 residues pruned to eliminate duplicates R: 9 8.499 1.728 0.372 0.848 1.000 0.750 CB 0.940 S: 9 4.283 1.452 0.568 0.337 0.750 0.375 O 1.060 T: 6 3.129 1.399 0.296 0.772 0.800 0.800 CB 0.759 U: 6 4.913 1.935 -0.198 0.784 0.800 0.400 O 1.378 V: 7 2.903 1.806 0.024 0.606 0.500 0.500 CB 1.159 7 residues pruned to eliminate duplicates W: 9 3.452 1.618 0.288 0.291 0.625 0.250 O 1.183 X: 18 10.096 1.884 0.152 0.503 0.824 0.588 CB 1.366 28 residues pruned to eliminate duplicates Y: 9 4.278 1.450 0.541 0.635 0.750 0.625 CB 0.796 7 1.742 1.298 0.296 0.249 0.833 0.500 CB 0.678 ? Z: 6 10.624 1.726 0.505 0.754 1.000 0.600 N 1.458 Z: 10 4.876 1.671 0.287 0.418 0.889 0.667 CB 0.927 10 residues pruned to eliminate duplicates Z: 6 3.001 1.590 0.115 0.769 0.800 0.800 CB 0.746 Z: 10 4.712 1.562 0.114 0.402 0.889 0.556 N 1.125 Z: 7 2.030 1.290 0.312 0.250 0.667 0.667 N 0.980 Z: 8 6.657 1.798 0.228 0.822 0.857 0.571 CB 1.006 6 residues pruned to eliminate duplicates 6 1.891 1.225 0.108 0.591 1.000 0.400 CB 0.571 ? 6 1.002 1.257 0.264 0.563 0.800 0.600 N 0.332 ? 7 1.760 1.446 0.093 0.239 1.000 0.833 CB 0.616 ? Z: 7 3.340 1.391 0.411 0.321 0.667 0.333 CB 1.269 Z: 7 2.877 1.784 0.001 0.380 0.667 0.667 CB 1.121 Z: 7 7.328 1.965 0.014 0.697 0.833 0.500 O 1.505 6 residues pruned to eliminate duplicates Z: 7 2.715 1.283 0.004 0.458 0.833 0.500 N 1.078 Z: 12 7.535 1.536 0.094 0.836 1.000 0.727 O 1.013 Z: 17 6.923 1.580 0.656 0.325 0.688 0.312 CB 1.167 Z: 8 4.422 1.663 0.282 0.449 0.857 0.571 CB 0.963 Z: 8 6.931 1.487 0.218 0.856 1.000 1.000 N 1.067 8 residues pruned to eliminate duplicates Z: 7 10.404 1.675 0.542 0.782 1.000 1.000 CB 1.282 Z: 14 5.447 1.470 0.563 0.330 0.846 0.615 CB 0.937 15 residues pruned to eliminate duplicates Z: 10 4.766 1.438 0.492 0.329 0.778 0.222 N 1.148 Z: 12 7.174 1.709 0.564 0.406 0.727 0.455 CB 1.228 12 residues pruned to eliminate duplicates Z: 10 4.771 1.369 0.377 0.700 0.889 0.778 N 0.791 8 residues pruned to eliminate duplicates Z: 10 2.329 1.362 0.295 0.099 0.778 0.444 CB 0.944 Z: 6 4.138 1.545 1.189 0.572 0.600 0.400 CB 0.851 Z: 7 2.240 1.716 0.151 0.363 0.833 0.833 CB 0.644 7 residues pruned to eliminate duplicates 6 1.901 1.287 1.091 0.292 0.400 0.400 O 0.998 ? Z: 6 4.135 1.568 0.458 0.546 0.600 0.600 N 1.289 Using tripeptides from previous cycle as seeds Z: 11 4.393 1.528 0.368 0.178 0.900 0.200 CB 1.088 Z: 6 6.094 1.498 0.501 0.457 1.000 0.400 CA 1.267 5 residues pruned to eliminate duplicates Z: 6 2.064 1.242 -0.059 0.330 1.000 0.600 N 0.951 4 residues pruned to eliminate duplicates Z: 7 4.951 1.678 0.249 0.397 0.833 0.167 N 1.291 11 residues pruned to eliminate duplicates Z: 8 5.641 1.901 0.158 0.404 0.857 0.429 N 1.250 8 residues pruned to eliminate duplicates Z: 8 5.672 1.308 0.535 0.626 1.000 0.857 N 0.948 3 residues pruned to eliminate duplicates Z: 6 7.776 2.024 0.161 0.880 0.800 0.800 CB 1.340 6 residues pruned to eliminate duplicates Z: 9 6.943 1.905 0.289 0.500 0.625 0.500 O 1.600 9 residues pruned to eliminate duplicates Z: 8 5.090 2.005 0.004 0.580 0.714 0.571 CB 1.239 8 residues pruned to eliminate duplicates Z: 13 8.700 1.808 0.145 0.566 0.833 0.500 CB 1.366 7 residues pruned to eliminate duplicates Z: 7 8.493 1.923 0.273 0.789 0.833 0.667 CB 1.319 7 residues pruned to eliminate duplicates Z: 8 6.921 1.992 0.088 0.635 0.857 0.571 CB 1.241 8 residues pruned to eliminate duplicates Z: 14 9.704 1.761 0.250 0.586 0.923 0.692 CB 1.219 13 residues pruned to eliminate duplicates Z: 11 8.167 1.657 0.258 0.828 1.000 0.700 CB 0.933 6 residues pruned to eliminate duplicates Z: 10 9.675 1.760 0.228 0.875 1.000 1.000 CB 1.085 Z: 12 11.738 1.730 0.292 0.870 0.909 0.727 CB 1.272 44 residues pruned to eliminate duplicates Z: 8 6.286 1.627 0.194 0.706 1.000 0.429 O 1.015 8 residues pruned to eliminate duplicates Z: 7 3.991 1.618 0.301 0.661 0.667 0.500 O 1.000 7 residues pruned to eliminate duplicates Z: 7 5.108 1.689 0.268 0.563 0.833 0.667 CB 1.099 7 residues pruned to eliminate duplicates Z: 8 4.124 1.483 0.487 0.714 0.714 0.286 N 0.815 8 residues pruned to eliminate duplicates Z: 12 9.684 1.933 0.254 0.406 0.909 0.273 CB 1.462 12 residues pruned to eliminate duplicates Z: 14 9.006 2.016 0.307 0.427 0.769 0.308 CB 1.330 14 residues pruned to eliminate duplicates Z: 16 6.592 1.876 0.173 0.400 0.667 0.533 CB 1.288 Z: 6 8.260 1.888 0.403 0.749 0.800 0.600 CB 1.395 24 residues pruned to eliminate duplicates Z: 9 12.475 1.979 0.567 0.562 0.875 0.750 N 1.531 Z: 13 10.392 1.990 0.233 0.518 0.833 0.417 CB 1.441 28 residues pruned to eliminate duplicates Z: 7 8.283 1.670 0.699 0.529 1.000 0.500 CB 1.158 Z: 6 6.385 1.958 0.568 0.421 0.800 0.400 CB 1.262 Z: 6 5.958 1.512 0.372 0.766 0.800 0.600 N 1.268 5 residues pruned to eliminate duplicates Z: 10 3.813 1.541 0.613 0.625 0.667 0.333 N 0.682 10 residues pruned to eliminate duplicates Z: 6 2.426 1.454 0.327 0.546 1.000 0.600 N 0.537 Z: 11 7.549 1.652 0.060 0.792 0.900 0.400 CB 1.173 9 residues pruned to eliminate duplicates Z: 9 9.179 1.706 0.521 0.623 0.875 0.250 N 1.273 12 residues pruned to eliminate duplicates Z: 10 8.421 1.573 0.563 0.745 0.889 0.778 N 1.032 10 residues pruned to eliminate duplicates Z: 11 10.825 1.626 0.343 0.840 1.000 0.800 N 1.169 11 residues pruned to eliminate duplicates Z: 10 7.918 1.649 0.337 0.794 0.889 0.778 CB 1.041 10 residues pruned to eliminate duplicates Z: 8 8.452 1.711 0.261 0.758 1.000 0.857 CB 1.178 8 residues pruned to eliminate duplicates Z: 10 6.660 1.745 -0.136 0.659 1.000 0.667 CB 1.271 10 residues pruned to eliminate duplicates Z: 11 7.664 1.654 0.065 0.717 1.000 0.500 CB 1.131 11 residues pruned to eliminate duplicates Z: 12 5.737 1.597 0.286 0.386 0.818 0.455 CB 1.162 10 residues pruned to eliminate duplicates Z: 13 6.402 1.493 0.490 0.720 0.917 0.833 CB 0.743 13 residues pruned to eliminate duplicates Z: 7 5.146 1.607 0.308 0.316 1.000 0.333 N 1.225 Z: 7 6.272 1.528 0.229 0.540 1.000 0.667 O 1.310 7 residues pruned to eliminate duplicates Z: 7 4.858 1.533 0.302 0.486 1.000 0.667 CB 1.007 7 residues pruned to eliminate duplicates Z: 7 5.700 1.895 0.395 0.424 0.833 0.500 N 1.144 Z: 6 5.449 1.471 0.611 0.419 1.000 0.800 N 1.119 6 residues pruned to eliminate duplicates Z: 6 3.154 1.600 0.398 0.262 0.800 0.400 CB 1.034 Z: 12 5.347 1.800 0.302 0.204 0.818 0.273 CB 1.195 12 residues pruned to eliminate duplicates Z: 7 8.152 1.735 0.882 0.538 0.667 0.667 CB 1.472 5 residues pruned to eliminate duplicates Z: 6 9.081 1.891 0.491 0.818 0.800 0.800 CB 1.365 7 residues pruned to eliminate duplicates Z: 8 3.700 1.452 0.803 0.343 0.714 0.714 CB 0.887 Z: 6 9.834 1.901 0.665 0.803 0.800 0.800 CB 1.333 97 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 10 E: 15 F: 13 G: 14 H: 7 I: 6 J: 7 K: 6 CC for partial structure against native data = 12.05 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.457, Connect. = 0.637 for dens.mod. cycle 1 = 0.300, Contrast = 0.519, Connect. = 0.653 for dens.mod. cycle 2 = 0.300, Contrast = 0.588, Connect. = 0.691 for dens.mod. cycle 3 = 0.300, Contrast = 0.602, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.609, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.612, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.613, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.613, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.613, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.612, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 964 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 181 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.509 1.656 0.262 0.600 0.800 0.600 CA 1.339 B: 11 7.670 1.787 0.349 0.821 1.000 0.700 CB 0.762 C: 7 7.268 1.850 0.088 0.773 0.833 0.500 CB 1.390 D: 10 6.853 1.720 0.379 0.718 0.889 0.667 CB 0.890 10 residues pruned to eliminate duplicates E: 7 6.165 1.909 -0.047 0.821 0.833 0.833 CB 1.257 F: 8 5.740 1.891 -0.117 0.779 1.000 0.571 CB 1.016 7 residues pruned to eliminate duplicates G: 8 3.769 1.742 -0.123 0.376 0.857 0.571 N 1.242 H: 10 4.402 1.616 0.582 0.225 0.667 0.222 N 1.187 I: 12 3.499 1.579 0.594 0.227 0.545 0.182 CB 1.057 J: 6 3.094 1.697 -0.027 0.623 0.800 0.400 CB 0.933 K: 6 6.227 1.674 0.348 0.568 1.000 0.600 CB 1.156 L: 9 5.569 1.765 0.810 0.808 0.875 0.750 CB 0.539 11 residues pruned to eliminate duplicates M: 8 5.163 1.762 0.092 0.599 0.857 0.571 CB 1.077 N: 11 9.512 1.775 0.381 0.889 1.000 0.900 CB 0.884 9 residues pruned to eliminate duplicates O: 9 2.301 1.639 0.151 0.226 0.625 0.500 CB 0.950 P: 8 6.308 1.731 0.105 0.781 1.000 0.714 CB 0.973 Q: 7 3.971 1.644 0.031 0.613 1.000 0.667 CB 0.859 R: 7 7.762 1.885 0.108 0.873 1.000 1.000 CB 1.105 7 residues pruned to eliminate duplicates S: 11 7.485 1.694 0.161 0.723 1.000 0.600 CB 0.984 6 residues pruned to eliminate duplicates T: 7 3.909 1.743 -0.036 0.644 0.833 0.667 CB 0.996 7 residues pruned to eliminate duplicates U: 6 6.716 1.832 -0.025 0.731 1.000 0.600 CB 1.367 7 residues pruned to eliminate duplicates V: 6 5.981 1.660 0.276 0.549 0.800 0.600 O 1.505 W: 8 4.645 1.556 0.463 0.342 0.714 0.286 CB 1.283 X: 8 2.450 1.362 0.413 0.325 0.571 0.571 N 1.021 Y: 7 6.088 1.984 -0.081 0.728 0.833 0.333 CB 1.332 Z: 8 5.536 1.742 0.081 0.752 0.857 0.857 CB 1.035 7 residues pruned to eliminate duplicates Z: 10 5.116 1.948 0.149 0.330 0.778 0.111 CB 1.180 Z: 10 6.638 1.840 0.134 0.511 0.889 0.667 CB 1.179 7 residues pruned to eliminate duplicates 6 1.267 1.636 0.077 0.374 0.600 0.400 CB 0.613 ? Z: 6 2.317 1.881 -0.013 0.667 0.400 0.400 CB 1.195 6 residues pruned to eliminate duplicates Z: 7 4.169 1.771 0.318 0.571 1.000 0.667 CB 0.681 5 residues pruned to eliminate duplicates Z: 9 6.226 1.612 0.499 0.293 0.875 0.250 O 1.313 Z: 7 2.809 1.363 0.381 0.228 0.833 0.333 CB 1.004 Z: 10 4.764 1.758 0.360 0.655 0.778 0.667 CB 0.739 10 residues pruned to eliminate duplicates Z: 6 2.369 1.453 0.444 0.295 0.800 0.600 CB 0.794 Z: 6 3.339 1.468 0.421 0.697 1.000 0.600 CB 0.598 Z: 12 4.154 1.591 0.520 0.293 0.636 0.455 CB 1.026 Z: 6 4.204 1.595 0.276 0.491 1.000 0.400 CB 0.933 Z: 15 9.321 1.855 0.194 0.500 0.857 0.571 CB 1.313 27 residues pruned to eliminate duplicates 6 0.772 1.295 0.195 0.102 0.400 0.200 O 0.925 ? Z: 9 2.086 1.355 -0.116 0.363 0.750 0.375 CB 0.952 Z: 11 9.962 1.639 0.562 0.816 1.000 0.800 CB 0.936 11 residues pruned to eliminate duplicates Z: 6 2.163 1.538 0.422 0.352 0.600 0.200 CB 0.866 Z: 6 5.746 1.504 0.469 0.786 1.000 0.800 CB 0.904 6 1.655 1.573 -0.116 0.445 0.600 0.400 N 0.939 ? Z: 6 3.662 1.569 0.584 0.286 0.800 0.400 CB 1.047 Z: 8 3.790 1.530 0.639 0.345 0.714 0.143 CB 0.947 Using tripeptides from previous cycle as seeds Z: 9 4.562 1.645 0.233 0.612 0.750 0.625 CB 0.953 Z: 8 8.193 1.827 0.406 0.612 0.857 0.857 CB 1.264 9 residues pruned to eliminate duplicates 6 0.803 1.640 0.630 0.100 0.400 0.000 CB 0.560 ? Z: 9 4.921 1.852 0.092 0.632 0.750 0.500 CB 1.013 9 residues pruned to eliminate duplicates Z: 10 6.844 1.877 0.319 0.521 0.778 0.667 CB 1.161 6 residues pruned to eliminate duplicates Z: 6 8.023 2.064 0.373 0.833 0.800 0.800 CB 1.187 6 residues pruned to eliminate duplicates Z: 6 7.146 2.134 0.006 0.836 0.800 0.600 CB 1.392 6 residues pruned to eliminate duplicates Z: 6 9.073 1.950 0.217 0.664 1.000 0.400 CB 1.470 6 residues pruned to eliminate duplicates Z: 8 5.797 2.085 0.119 0.592 0.714 0.429 CB 1.203 8 residues pruned to eliminate duplicates Z: 9 5.620 1.631 0.458 0.513 0.750 0.375 CB 1.100 9 residues pruned to eliminate duplicates Z: 9 7.727 1.750 0.339 0.544 1.000 0.500 CB 1.116 11 residues pruned to eliminate duplicates Z: 11 9.114 1.778 0.403 0.828 0.900 0.700 CB 0.967 8 residues pruned to eliminate duplicates Z: 12 9.023 1.760 0.494 0.809 0.818 0.636 CB 0.966 12 residues pruned to eliminate duplicates Z: 12 3.784 1.653 0.057 0.489 0.727 0.364 CB 0.908 12 residues pruned to eliminate duplicates Z: 11 13.543 1.774 0.364 0.829 1.000 0.600 O 1.332 14 residues pruned to eliminate duplicates Z: 11 11.320 1.798 0.240 0.910 1.000 0.900 CB 1.139 11 residues pruned to eliminate duplicates Z: 13 9.164 1.799 0.092 0.754 0.917 0.750 CB 1.171 10 residues pruned to eliminate duplicates Z: 12 9.993 1.719 0.188 0.821 1.000 0.636 CB 1.117 12 residues pruned to eliminate duplicates Z: 12 8.121 1.598 0.821 0.457 0.818 0.545 N 1.075 12 residues pruned to eliminate duplicates Z: 7 5.489 1.677 0.494 0.718 1.000 0.833 CB 0.734 7 residues pruned to eliminate duplicates Z: 9 8.676 1.818 0.254 0.598 0.875 0.625 CB 1.400 9 residues pruned to eliminate duplicates Z: 7 11.376 1.824 0.586 0.723 1.000 0.833 CB 1.313 6 residues pruned to eliminate duplicates Z: 6 13.540 1.941 0.589 0.747 1.000 0.800 N 1.573 6 residues pruned to eliminate duplicates Z: 9 7.085 1.730 0.401 0.424 0.875 0.500 N 1.278 9 residues pruned to eliminate duplicates Z: 12 10.096 1.876 0.495 0.514 0.727 0.545 N 1.472 16 residues pruned to eliminate duplicates Z: 10 9.760 1.808 0.394 0.592 0.889 0.556 N 1.330 10 residues pruned to eliminate duplicates Z: 11 5.085 1.913 0.437 0.371 0.500 0.100 CB 1.342 11 residues pruned to eliminate duplicates Z: 14 6.096 1.832 0.536 0.301 0.692 0.308 CB 1.084 14 residues pruned to eliminate duplicates Z: 11 7.044 2.064 0.168 0.449 0.900 0.100 CB 1.082 8 residues pruned to eliminate duplicates Z: 6 3.021 1.497 0.410 0.177 1.000 0.400 O 0.946 6 residues pruned to eliminate duplicates Z: 18 7.323 1.761 0.228 0.355 0.765 0.353 CB 1.255 18 residues pruned to eliminate duplicates 6 1.853 1.677 0.400 0.304 0.400 0.000 N 1.098 ? Z: 9 8.503 1.806 0.425 0.726 0.750 0.500 CB 1.271 Z: 10 8.928 1.653 0.284 0.801 0.889 0.889 CB 1.213 8 residues pruned to eliminate duplicates Z: 11 8.218 1.611 0.297 0.797 0.900 0.700 CB 1.066 11 residues pruned to eliminate duplicates Z: 10 10.009 1.674 0.237 0.879 1.000 0.889 CB 1.169 11 residues pruned to eliminate duplicates Z: 10 9.310 1.705 0.217 0.761 1.000 0.667 CB 1.186 10 residues pruned to eliminate duplicates Z: 14 8.623 1.714 0.306 0.617 0.846 0.692 CB 1.131 12 residues pruned to eliminate duplicates Z: 10 10.224 1.680 0.315 0.784 1.000 0.778 CB 1.202 10 residues pruned to eliminate duplicates Z: 9 3.949 1.676 0.506 0.293 0.875 0.375 CB 0.797 Z: 6 7.709 1.633 0.430 0.795 1.000 0.400 O 1.140 Z: 6 7.970 1.580 0.767 0.598 1.000 0.800 O 1.162 6 residues pruned to eliminate duplicates Z: 7 5.855 1.851 0.456 0.278 1.000 0.500 CB 1.141 6 residues pruned to eliminate duplicates Z: 7 3.901 1.736 0.234 0.425 0.833 0.333 N 0.964 Z: 6 4.689 1.731 0.326 0.320 0.800 0.600 N 1.392 6 residues pruned to eliminate duplicates Z: 6 3.954 1.702 0.374 0.221 0.800 0.200 O 1.311 Z: 11 4.093 1.874 0.268 0.123 0.800 0.100 N 1.092 6 residues pruned to eliminate duplicates Z: 13 5.844 1.891 0.311 0.185 0.833 0.250 N 1.192 18 residues pruned to eliminate duplicates Z: 6 8.324 1.867 0.562 0.689 0.800 0.400 N 1.342 105 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 9 D: 7 E: 8 F: 14 G: 15 H: 12 I: 7 J: 13 K: 6 CC for partial structure against native data = 14.45 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.455, Connect. = 0.632 for dens.mod. cycle 1 = 0.300, Contrast = 0.520, Connect. = 0.656 for dens.mod. cycle 2 = 0.300, Contrast = 0.592, Connect. = 0.693 for dens.mod. cycle 3 = 0.300, Contrast = 0.604, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.610, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.611, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.611, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.608, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 981 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 169 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.223 1.779 0.726 0.383 0.800 0.400 CB 1.282 B: 8 10.530 1.724 0.472 0.769 1.000 0.571 CB 1.236 C: 7 7.684 1.842 0.148 0.851 1.000 0.500 CB 1.098 D: 6 3.978 1.753 -0.095 0.801 0.800 0.600 CB 1.078 6 residues pruned to eliminate duplicates E: 12 9.612 1.736 0.480 0.706 1.000 0.545 CB 0.935 F: 8 2.981 1.705 0.158 0.310 0.714 0.571 CB 0.986 G: 7 5.515 1.918 -0.032 0.708 0.833 0.833 CB 1.204 7 residues pruned to eliminate duplicates H: 10 6.544 1.759 -0.056 0.865 0.889 0.778 CB 1.082 10 residues pruned to eliminate duplicates I: 10 8.989 1.802 0.344 0.743 1.000 0.556 CB 0.995 J: 11 7.032 1.764 0.006 0.850 1.000 0.900 CB 0.928 10 residues pruned to eliminate duplicates K: 7 3.582 1.772 -0.052 0.254 0.833 0.333 CB 1.385 L: 10 10.131 1.747 0.602 0.757 0.889 0.444 CB 1.080 10 residues pruned to eliminate duplicates M: 11 5.994 1.717 0.284 0.324 0.800 0.500 O 1.305 7 residues pruned to eliminate duplicates N: 9 3.805 1.670 0.453 0.265 0.625 0.375 CB 1.160 9 residues pruned to eliminate duplicates O: 6 2.859 1.794 0.114 0.503 0.600 0.600 CB 1.063 P: 7 2.261 1.762 -0.028 0.287 0.667 0.500 CB 1.027 Q: 15 5.502 1.754 0.216 0.216 0.857 0.357 CB 1.124 R: 6 5.129 1.550 0.486 0.414 0.800 0.400 N 1.363 S: 12 6.508 1.823 0.372 0.271 0.818 0.364 CB 1.243 12 residues pruned to eliminate duplicates T: 6 4.605 1.629 -0.030 0.843 1.000 0.800 CB 0.970 U: 9 2.469 1.689 -0.028 0.271 0.625 0.375 CB 1.103 9 residues pruned to eliminate duplicates V: 9 4.247 1.748 -0.011 0.782 1.000 0.875 CB 0.677 9 residues pruned to eliminate duplicates W: 7 2.137 1.492 0.246 0.265 0.833 0.500 CB 0.736 X: 6 4.526 1.611 0.472 0.674 0.800 0.600 CB 0.909 6 residues pruned to eliminate duplicates Y: 7 5.971 1.824 0.031 0.677 1.000 0.667 CB 1.101 Z: 18 8.147 1.742 0.446 0.424 0.824 0.588 CB 1.031 Z: 8 4.146 1.721 0.102 0.545 1.000 0.286 CB 0.791 6 residues pruned to eliminate duplicates Z: 6 2.653 1.551 -0.058 0.363 0.800 0.400 N 1.176 Z: 7 3.073 1.761 0.253 0.367 0.667 0.500 CB 0.984 Z: 12 13.661 1.716 0.581 0.809 1.000 0.818 CB 1.159 11 residues pruned to eliminate duplicates Z: 7 3.036 1.344 0.048 0.371 0.833 0.333 N 1.212 Z: 10 7.538 1.772 0.061 0.764 1.000 0.778 CB 1.058 10 residues pruned to eliminate duplicates Z: 6 6.482 1.765 0.161 0.590 1.000 0.600 CB 1.297 Z: 7 2.355 1.470 0.161 0.354 1.000 0.333 CB 0.660 Z: 8 3.466 1.581 0.195 0.445 0.714 0.429 CB 1.027 6 1.741 1.570 0.090 0.473 0.600 0.400 CB 0.779 ? Z: 12 5.001 1.846 0.201 0.219 0.727 0.545 N 1.301 13 residues pruned to eliminate duplicates Z: 7 2.854 1.429 0.245 0.435 0.667 0.500 N 1.051 Z: 10 6.169 1.495 0.138 0.819 0.889 0.889 CB 1.031 Z: 8 2.928 1.625 0.140 0.304 0.714 0.429 CB 1.040 8 residues pruned to eliminate duplicates Z: 13 7.082 1.648 0.400 0.488 0.917 0.583 CB 0.979 Z: 8 4.388 1.975 0.251 0.384 0.571 0.286 CB 1.329 8 residues pruned to eliminate duplicates Z: 6 2.786 1.592 0.893 0.100 0.600 0.400 N 1.148 Z: 6 5.168 1.768 0.233 0.466 1.000 0.400 CB 1.097 Z: 6 2.497 1.431 0.433 0.253 0.600 0.200 CB 1.205 Z: 9 8.515 1.819 0.099 0.560 1.000 0.500 O 1.421 11 residues pruned to eliminate duplicates Z: 11 4.584 1.579 0.793 0.319 0.800 0.500 N 0.782 Z: 6 3.349 1.368 0.593 0.400 0.800 0.800 O 0.955 Z: 6 3.576 1.639 0.283 0.442 0.800 0.000 N 1.009 Z: 6 2.129 1.659 0.433 0.210 0.800 0.200 CB 0.705 Z: 7 4.228 1.445 0.530 0.484 0.667 0.500 CB 1.190 Z: 17 10.502 1.828 0.403 0.426 0.875 0.500 CB 1.263 18 residues pruned to eliminate duplicates Z: 13 5.979 1.565 0.562 0.293 0.833 0.417 CB 1.068 11 residues pruned to eliminate duplicates 6 0.947 1.467 0.003 0.411 0.800 0.800 CB 0.395 ? Z: 8 7.041 1.578 0.241 0.852 1.000 1.000 CB 1.005 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.992 1.769 0.234 0.362 0.600 0.600 CB 1.185 Z: 7 9.605 1.861 0.341 0.896 1.000 1.000 CB 1.125 6 residues pruned to eliminate duplicates Z: 7 10.175 1.809 0.468 0.876 1.000 1.000 N 1.137 13 residues pruned to eliminate duplicates Z: 8 11.169 1.829 0.459 0.782 1.000 0.571 CB 1.234 8 residues pruned to eliminate duplicates Z: 12 6.716 1.735 0.419 0.426 0.818 0.091 CB 1.085 12 residues pruned to eliminate duplicates Z: 12 8.372 1.687 0.472 0.498 1.000 0.727 CB 1.019 12 residues pruned to eliminate duplicates Z: 7 5.876 1.890 0.486 0.664 1.000 0.667 CB 0.734 7 residues pruned to eliminate duplicates Z: 10 6.516 1.849 0.362 0.330 0.778 0.444 CB 1.336 8 residues pruned to eliminate duplicates Z: 6 3.055 1.788 -0.005 0.249 0.800 0.200 CB 1.283 6 residues pruned to eliminate duplicates Z: 21 7.146 1.796 0.237 0.296 0.750 0.150 CB 1.205 18 residues pruned to eliminate duplicates 6 1.793 1.413 -0.045 0.313 1.000 0.400 CB 0.731 ? Z: 14 11.037 1.821 0.228 0.754 0.923 0.692 CB 1.183 13 residues pruned to eliminate duplicates Z: 12 10.101 1.867 0.035 0.894 1.000 0.818 CB 1.131 12 residues pruned to eliminate duplicates Z: 13 5.951 1.695 0.028 0.433 0.917 0.417 N 1.153 19 residues pruned to eliminate duplicates Z: 10 9.780 1.826 0.253 0.880 1.000 0.889 CB 1.032 10 residues pruned to eliminate duplicates Z: 11 6.705 1.799 0.105 0.679 0.800 0.700 CB 1.131 11 residues pruned to eliminate duplicates Z: 11 7.996 1.792 0.230 0.761 0.800 0.700 CB 1.137 11 residues pruned to eliminate duplicates Z: 12 9.842 1.886 0.164 0.670 0.909 0.636 CB 1.271 12 residues pruned to eliminate duplicates Z: 15 5.974 1.804 0.112 0.527 0.714 0.571 N 1.085 15 residues pruned to eliminate duplicates Z: 13 8.265 1.774 0.316 0.694 0.833 0.667 CB 1.027 13 residues pruned to eliminate duplicates Z: 7 4.993 1.643 0.299 0.679 1.000 0.500 CB 0.810 7 residues pruned to eliminate duplicates Z: 6 9.118 1.900 0.745 0.723 0.800 0.600 CB 1.257 6 residues pruned to eliminate duplicates Z: 10 7.581 1.886 0.153 0.544 0.778 0.667 CB 1.432 10 residues pruned to eliminate duplicates Z: 8 8.514 1.892 0.186 0.722 1.000 0.714 CB 1.174 8 residues pruned to eliminate duplicates Z: 9 8.632 1.754 0.161 0.619 1.000 0.625 O 1.341 9 residues pruned to eliminate duplicates Z: 9 9.461 1.892 0.518 0.592 0.750 0.625 CB 1.423 Z: 8 8.484 1.878 0.175 0.713 1.000 0.571 CB 1.198 8 residues pruned to eliminate duplicates Z: 9 8.171 1.935 0.306 0.538 0.875 0.750 CB 1.259 18 residues pruned to eliminate duplicates Z: 16 7.828 1.877 0.252 0.427 0.667 0.333 CB 1.392 16 residues pruned to eliminate duplicates Z: 12 4.261 2.009 0.194 0.367 0.545 0.273 CB 1.133 12 residues pruned to eliminate duplicates Z: 15 9.175 1.907 0.248 0.427 0.857 0.429 CB 1.297 15 residues pruned to eliminate duplicates Z: 6 3.978 2.049 0.142 0.173 0.800 0.200 N 1.412 6 residues pruned to eliminate duplicates Z: 11 5.020 1.920 0.367 0.371 0.700 0.100 CB 0.992 11 residues pruned to eliminate duplicates Z: 12 7.828 1.642 0.185 0.670 0.909 0.636 CB 1.140 10 residues pruned to eliminate duplicates Z: 11 6.142 1.643 0.075 0.803 1.000 0.600 CB 0.844 11 residues pruned to eliminate duplicates Z: 9 9.766 1.644 0.339 0.894 1.000 1.000 CB 1.126 10 residues pruned to eliminate duplicates Z: 8 8.852 1.728 0.285 0.859 1.000 0.571 CB 1.108 8 residues pruned to eliminate duplicates Z: 11 6.334 1.701 0.053 0.618 0.900 0.400 CB 1.112 11 residues pruned to eliminate duplicates Z: 8 3.920 1.681 -0.083 0.554 0.714 0.571 CB 1.276 8 residues pruned to eliminate duplicates Z: 6 5.417 1.688 0.328 0.616 0.800 0.800 CB 1.211 5 residues pruned to eliminate duplicates Z: 10 7.985 1.605 0.256 0.828 0.889 0.778 CB 1.118 10 residues pruned to eliminate duplicates Z: 8 7.519 1.740 0.403 0.517 0.857 0.714 CB 1.335 Z: 9 7.177 1.466 0.373 0.807 1.000 0.375 CB 0.964 7 residues pruned to eliminate duplicates Z: 6 7.494 1.572 0.540 0.699 1.000 0.800 N 1.155 6 residues pruned to eliminate duplicates Z: 6 5.868 1.670 0.048 0.791 1.000 0.600 O 1.162 6 residues pruned to eliminate duplicates Z: 6 5.758 1.725 0.268 0.739 0.800 0.600 CB 1.187 6 residues pruned to eliminate duplicates Z: 8 4.378 1.864 0.079 0.414 0.857 0.429 CB 1.050 8 residues pruned to eliminate duplicates Z: 7 4.210 1.544 0.276 0.340 1.000 0.333 N 1.039 8 residues pruned to eliminate duplicates Z: 6 7.055 1.737 0.669 0.428 0.800 0.400 N 1.465 7 residues pruned to eliminate duplicates Z: 6 3.024 1.716 0.452 0.254 0.600 0.400 N 1.200 6 residues pruned to eliminate duplicates Z: 9 5.635 1.779 0.388 0.525 0.750 0.375 CB 1.049 Z: 6 7.936 1.897 0.731 0.709 0.600 0.400 CB 1.490 6 residues pruned to eliminate duplicates 112 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 8 D: 14 E: 14 F: 17 G: 12 H: 10 I: 12 J: 9 CC for partial structure against native data = 16.39 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.467, Connect. = 0.643 for dens.mod. cycle 1 = 0.300, Contrast = 0.523, Connect. = 0.659 for dens.mod. cycle 2 = 0.300, Contrast = 0.595, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.606, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.611, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.612, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.613, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.612, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.611, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.610, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 980 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 181 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 4.680 1.961 -0.098 0.258 0.750 0.375 O 1.646 B: 16 9.847 1.875 0.504 0.462 0.800 0.533 CB 1.172 C: 6 4.592 1.694 0.255 0.677 0.600 0.600 CB 1.367 5 residues pruned to eliminate duplicates D: 9 5.955 1.655 0.344 0.576 1.000 0.500 CB 0.880 E: 9 9.070 1.813 0.288 0.880 1.000 0.875 CB 0.995 F: 17 10.656 1.924 0.347 0.462 0.812 0.500 CB 1.315 17 residues pruned to eliminate duplicates G: 7 3.110 1.701 0.206 0.233 0.667 0.333 CB 1.267 H: 6 5.650 1.796 0.232 0.479 0.800 0.400 CB 1.457 I: 10 5.300 1.682 0.148 0.693 0.778 0.222 CB 0.986 J: 10 7.190 1.691 0.594 0.739 1.000 0.889 CB 0.718 10 residues pruned to eliminate duplicates K: 11 7.214 1.804 0.257 0.789 0.900 0.800 CB 0.866 10 residues pruned to eliminate duplicates L: 15 7.612 1.854 0.339 0.337 0.786 0.429 CB 1.246 5 residues pruned to eliminate duplicates M: 6 6.096 1.273 0.667 0.772 1.000 0.600 N 1.010 N: 7 5.635 2.000 0.112 0.269 0.833 0.500 N 1.615 9 residues pruned to eliminate duplicates O: 13 9.783 1.602 0.489 0.698 0.833 0.500 CB 1.186 11 residues pruned to eliminate duplicates P: 7 4.697 2.005 -0.064 0.651 0.833 0.667 CB 1.064 Q: 7 3.173 1.817 -0.169 0.288 0.833 0.500 CB 1.305 R: 7 4.416 1.657 0.849 0.255 0.667 0.500 N 1.169 7 residues pruned to eliminate duplicates 10 1.895 1.633 0.045 0.213 0.667 0.222 CB 0.779 ? S: 6 3.601 1.644 0.121 0.275 0.800 0.400 N 1.408 T: 11 4.716 1.799 0.534 0.254 0.700 0.200 CB 1.024 U: 7 3.340 1.540 0.522 0.287 0.667 0.333 CB 1.109 V: 6 3.106 1.762 0.300 0.536 0.600 0.600 CB 0.976 W: 6 2.685 1.492 0.223 0.282 0.800 0.600 N 1.052 X: 6 3.107 1.417 0.342 0.442 0.800 0.400 N 0.969 Y: 9 2.810 1.463 0.123 0.380 0.750 0.375 CB 0.916 Z: 7 2.907 1.034 0.549 0.861 1.000 0.833 O 0.545 Z: 6 4.953 1.254 0.918 0.786 0.800 0.600 O 0.895 Z: 6 5.119 1.991 -0.108 0.709 1.000 0.400 CB 1.065 6 residues pruned to eliminate duplicates Z: 11 4.013 1.426 0.570 0.274 0.800 0.400 CB 0.914 Z: 7 3.642 1.370 0.181 0.477 1.000 0.500 N 0.941 Z: 6 5.760 1.763 0.294 0.622 0.800 0.600 CB 1.258 Z: 9 2.073 1.517 -0.002 0.194 0.750 0.250 CB 0.930 9 residues pruned to eliminate duplicates 7 1.961 1.717 -0.033 0.551 0.667 0.500 CB 0.688 ? 6 1.866 1.171 0.330 0.285 0.800 0.600 O 0.853 ? Z: 8 3.927 1.596 0.455 0.385 0.714 0.286 CB 1.011 Z: 10 4.167 1.780 0.244 0.183 0.889 0.444 CB 1.033 9 residues pruned to eliminate duplicates Z: 6 2.627 1.230 0.593 0.283 0.800 0.400 CB 0.957 7 1.692 1.350 0.462 0.231 0.833 0.333 CB 0.574 ? Using tripeptides from previous cycle as seeds Z: 6 5.491 2.066 0.277 0.374 0.800 0.400 CB 1.330 7 residues pruned to eliminate duplicates Z: 6 4.424 1.615 0.508 0.351 1.000 0.000 CB 0.954 6 residues pruned to eliminate duplicates Z: 10 4.826 1.688 0.146 0.455 0.778 0.556 CB 1.119 6 residues pruned to eliminate duplicates Z: 7 4.890 1.462 0.642 0.388 0.833 0.167 CB 1.124 4 residues pruned to eliminate duplicates Z: 7 9.092 1.835 0.225 0.893 1.000 0.833 CB 1.185 Z: 7 8.313 1.790 0.382 0.789 1.000 0.833 CB 1.065 6 residues pruned to eliminate duplicates Z: 8 10.983 1.727 0.592 0.867 0.857 0.714 CB 1.289 8 residues pruned to eliminate duplicates Z: 8 9.262 1.786 0.383 0.893 1.000 1.000 CB 1.018 8 residues pruned to eliminate duplicates Z: 10 6.195 1.641 0.484 0.602 0.778 0.444 CB 0.989 9 residues pruned to eliminate duplicates Z: 6 3.092 1.899 0.310 0.197 0.600 0.200 CB 1.329 6 1.939 1.454 0.101 0.412 0.800 0.000 O 0.743 ? Z: 12 9.012 1.865 -0.001 0.634 1.000 0.727 CB 1.286 10 residues pruned to eliminate duplicates Z: 12 4.646 1.669 -0.007 0.625 0.909 0.727 CB 0.826 12 residues pruned to eliminate duplicates Z: 12 9.520 1.848 0.195 0.607 0.909 0.364 CB 1.292 12 residues pruned to eliminate duplicates Z: 12 11.474 1.844 0.075 0.896 1.000 0.909 CB 1.250 13 residues pruned to eliminate duplicates Z: 11 12.154 1.838 0.243 0.826 1.000 0.600 CB 1.268 11 residues pruned to eliminate duplicates Z: 11 10.278 1.771 0.141 0.876 1.000 0.900 CB 1.169 11 residues pruned to eliminate duplicates Z: 12 7.228 1.846 0.114 0.721 0.818 0.818 CB 1.061 12 residues pruned to eliminate duplicates Z: 9 6.526 1.821 0.091 0.721 1.000 0.875 CB 0.951 9 residues pruned to eliminate duplicates Z: 6 9.228 1.859 0.280 0.826 1.000 0.400 O 1.308 6 residues pruned to eliminate duplicates Z: 11 11.515 1.816 0.183 0.840 1.000 0.800 CB 1.264 11 residues pruned to eliminate duplicates Z: 11 10.246 1.832 0.148 0.859 0.900 0.800 CB 1.259 11 residues pruned to eliminate duplicates Z: 8 13.303 1.952 0.481 0.764 1.000 1.000 CB 1.376 Z: 8 13.365 1.884 0.606 0.643 1.000 0.571 CB 1.460 8 residues pruned to eliminate duplicates Z: 13 6.252 1.856 0.568 0.384 0.583 0.417 CB 1.202 13 residues pruned to eliminate duplicates Z: 15 10.035 1.902 0.275 0.506 0.786 0.500 CB 1.399 15 residues pruned to eliminate duplicates Z: 15 9.457 1.858 0.225 0.462 0.786 0.500 CB 1.469 23 residues pruned to eliminate duplicates Z: 10 8.221 1.853 0.457 0.630 0.778 0.556 CB 1.155 10 residues pruned to eliminate duplicates Z: 11 4.589 1.974 -0.161 0.440 0.700 0.600 CB 1.331 11 residues pruned to eliminate duplicates Z: 18 8.757 1.826 0.269 0.457 0.824 0.471 CB 1.163 18 residues pruned to eliminate duplicates Z: 16 6.296 1.867 -0.020 0.471 0.733 0.467 CB 1.248 16 residues pruned to eliminate duplicates Z: 22 7.952 1.745 0.221 0.349 0.857 0.286 N 1.120 22 residues pruned to eliminate duplicates Z: 14 7.702 1.932 0.419 0.387 0.769 0.385 CB 1.142 14 residues pruned to eliminate duplicates Z: 15 6.497 1.936 0.375 0.356 0.714 0.357 CB 1.066 15 residues pruned to eliminate duplicates Z: 19 9.721 1.850 0.349 0.399 0.833 0.444 CB 1.227 19 residues pruned to eliminate duplicates Z: 10 6.364 1.904 0.168 0.441 0.778 0.444 CB 1.303 10 residues pruned to eliminate duplicates Z: 6 2.667 1.548 0.362 0.417 0.800 0.200 CB 0.771 Z: 9 7.309 1.574 0.065 0.873 1.000 0.625 CB 1.123 5 residues pruned to eliminate duplicates Z: 13 5.360 1.618 0.168 0.516 0.750 0.417 CB 1.074 13 residues pruned to eliminate duplicates Z: 13 9.023 1.623 0.359 0.557 0.917 0.750 CB 1.220 22 residues pruned to eliminate duplicates Z: 8 8.312 1.637 0.219 0.854 1.000 0.857 CB 1.163 12 residues pruned to eliminate duplicates Z: 8 7.668 1.660 0.170 0.854 1.000 1.000 CB 1.103 8 residues pruned to eliminate duplicates Z: 8 4.164 1.683 0.185 0.366 0.714 0.571 CB 1.277 5 residues pruned to eliminate duplicates Z: 10 9.513 1.576 0.235 0.891 1.000 1.000 CB 1.170 11 residues pruned to eliminate duplicates Z: 12 10.445 1.508 0.490 0.761 1.000 0.818 CB 1.111 12 residues pruned to eliminate duplicates Z: 10 6.904 1.403 0.900 0.624 0.778 0.444 CB 0.987 Z: 8 6.289 1.459 0.245 0.664 1.000 0.286 CB 1.124 8 residues pruned to eliminate duplicates Z: 9 6.657 1.619 0.166 0.661 1.000 0.375 CB 1.074 8 residues pruned to eliminate duplicates Z: 8 7.392 1.465 0.498 0.714 1.000 0.571 CB 1.049 8 residues pruned to eliminate duplicates Z: 9 5.279 1.659 0.034 0.473 0.875 0.500 N 1.278 7 residues pruned to eliminate duplicates Z: 11 11.122 1.556 0.669 0.812 1.000 0.800 CB 1.032 13 residues pruned to eliminate duplicates Z: 7 8.725 1.589 0.430 0.805 1.000 0.500 O 1.202 7 residues pruned to eliminate duplicates Z: 9 7.112 1.611 0.323 0.738 0.875 0.500 CB 1.089 9 residues pruned to eliminate duplicates Z: 6 3.980 1.526 0.730 0.355 0.800 0.600 CB 0.985 8 residues pruned to eliminate duplicates Z: 6 3.551 1.899 0.185 0.611 0.800 0.600 CB 0.794 Z: 6 5.912 1.919 0.572 0.790 0.800 0.800 CB 0.849 5 residues pruned to eliminate duplicates Z: 6 7.034 1.947 1.050 0.793 0.800 0.800 CB 0.762 6 residues pruned to eliminate duplicates Z: 6 6.407 1.878 0.493 0.669 0.800 0.400 CB 1.093 6 residues pruned to eliminate duplicates Z: 10 5.894 1.865 0.449 0.414 0.778 0.556 CB 1.023 7 residues pruned to eliminate duplicates 109 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 9 D: 9 E: 14 F: 17 G: 14 H: 10 I: 10 J: 10 CC for partial structure against native data = 15.10 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.454, Connect. = 0.637 for dens.mod. cycle 1 = 0.300, Contrast = 0.509, Connect. = 0.654 for dens.mod. cycle 2 = 0.300, Contrast = 0.579, Connect. = 0.691 for dens.mod. cycle 3 = 0.300, Contrast = 0.591, Connect. = 0.700 for dens.mod. cycle 4 = 0.300, Contrast = 0.598, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.601, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.603, Connect. = 0.716 for dens.mod. cycle 7 = 0.300, Contrast = 0.604, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.604, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.604, Connect. = 0.721 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 473 unique residues taking solvent into account 178 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 12.369 1.820 0.667 0.861 1.000 0.667 CB 0.999 B: 8 7.309 1.869 0.639 0.372 0.714 0.714 CB 1.448 C: 11 12.193 1.793 0.452 0.823 1.000 0.700 CB 1.119 D: 8 5.068 1.784 0.320 0.303 0.857 0.429 CB 1.182 E: 9 5.068 1.473 0.312 0.480 0.750 0.750 O 1.262 F: 6 8.539 2.079 0.082 0.570 1.000 0.600 CB 1.586 G: 6 2.463 1.824 -0.059 0.292 0.800 0.600 CB 1.012 H: 10 9.016 1.787 0.174 0.753 1.000 0.778 CB 1.144 10 residues pruned to eliminate duplicates I: 9 4.329 1.685 0.392 0.841 0.875 0.875 CB 0.556 9 residues pruned to eliminate duplicates J: 10 12.165 1.780 0.448 0.831 1.000 0.778 CB 1.182 10 residues pruned to eliminate duplicates K: 6 5.703 1.785 -0.161 0.767 1.000 0.600 CB 1.344 L: 11 3.679 1.557 0.445 0.299 0.600 0.400 N 1.079 M: 6 2.703 1.434 0.890 0.300 0.600 0.400 N 0.929 N: 18 5.500 1.460 0.163 0.348 0.824 0.529 CB 1.125 6 residues pruned to eliminate duplicates O: 10 10.472 1.808 0.261 0.825 1.000 0.556 CB 1.156 10 residues pruned to eliminate duplicates P: 15 3.669 1.798 -0.100 0.273 0.714 0.357 CB 1.097 Q: 8 3.172 1.608 -0.034 0.394 0.714 0.571 CB 1.209 8 residues pruned to eliminate duplicates R: 12 3.986 1.785 0.317 0.214 0.636 0.364 CB 1.126 S: 11 4.141 1.643 0.500 0.336 0.700 0.400 CB 0.908 T: 10 5.631 1.719 -0.045 0.740 0.889 0.889 CB 1.038 10 residues pruned to eliminate duplicates U: 6 2.314 1.370 0.402 0.292 0.600 0.600 N 1.134 V: 6 3.108 1.480 0.022 0.403 1.000 0.200 CB 1.016 W: 8 8.997 1.667 0.206 0.865 1.000 0.857 CB 1.239 X: 14 6.511 1.782 0.476 0.565 0.769 0.615 CB 0.838 14 residues pruned to eliminate duplicates Y: 6 2.387 1.344 0.370 0.309 0.800 0.400 N 0.896 Z: 8 3.603 1.822 0.061 0.270 0.857 0.286 CB 1.068 Z: 9 6.269 1.753 0.433 0.438 0.750 0.375 CB 1.254 Z: 9 4.622 1.719 0.223 0.502 0.750 0.250 CB 1.034 6 1.724 1.363 0.010 0.290 0.800 0.600 CB 0.886 ? 6 1.392 1.322 0.197 0.299 0.600 0.400 CB 0.820 ? Z: 7 4.316 1.766 0.410 0.389 0.667 0.500 N 1.194 6 1.706 1.211 0.171 0.300 1.000 0.600 C 0.672 ? Z: 7 4.035 1.479 0.715 0.326 0.833 0.333 N 0.944 Z: 10 5.303 1.482 0.402 0.344 0.889 0.333 N 1.135 Z: 7 2.326 1.464 0.255 0.173 0.667 0.167 O 1.152 Z: 10 3.801 1.884 0.164 0.189 0.667 0.222 CB 1.258 11 residues pruned to eliminate duplicates Z: 8 3.719 1.469 0.528 0.613 0.714 0.429 CB 0.788 Z: 6 2.816 1.496 0.155 0.420 0.800 0.200 CB 0.991 Z: 14 6.011 1.543 0.352 0.370 0.769 0.538 N 1.194 10 residues pruned to eliminate duplicates Z: 7 4.876 1.694 -0.006 0.371 1.000 0.667 N 1.356 6 residues pruned to eliminate duplicates Z: 7 2.416 1.485 0.394 0.456 0.833 0.500 CB 0.598 Z: 8 2.683 1.469 0.315 0.213 0.714 0.429 N 1.032 Z: 7 2.215 1.275 0.608 0.240 0.667 0.500 O 0.894 Using tripeptides from previous cycle as seeds Z: 7 6.742 1.584 0.232 0.530 1.000 0.667 O 1.369 Z: 6 2.583 1.643 0.047 0.377 0.800 0.200 CB 0.958 6 residues pruned to eliminate duplicates Z: 8 2.557 1.536 0.350 0.263 0.857 0.286 CB 0.712 Z: 7 3.492 1.439 0.349 0.557 0.667 0.333 CB 1.043 Z: 6 5.837 1.516 0.418 0.479 1.000 0.400 CB 1.241 7 residues pruned to eliminate duplicates Z: 8 9.303 1.864 0.459 0.773 0.857 0.571 CB 1.185 8 residues pruned to eliminate duplicates Z: 8 9.657 1.747 0.426 0.867 1.000 0.857 CB 1.072 8 residues pruned to eliminate duplicates Z: 8 6.692 1.800 0.208 0.744 0.857 0.714 CB 1.091 8 residues pruned to eliminate duplicates Z: 11 5.657 1.594 0.464 0.547 0.800 0.600 N 0.916 11 residues pruned to eliminate duplicates 8 1.852 1.551 0.495 0.459 0.714 0.000 CB 0.441 ? Z: 7 5.092 1.754 0.362 0.376 0.833 0.167 CB 1.192 Z: 9 4.362 1.533 0.252 0.261 1.000 0.375 N 1.056 7 residues pruned to eliminate duplicates Z: 11 7.352 1.751 0.319 0.392 0.900 0.600 N 1.253 7 residues pruned to eliminate duplicates Z: 8 5.183 1.837 0.164 0.778 0.857 0.714 CB 0.836 8 residues pruned to eliminate duplicates Z: 7 4.434 1.751 0.611 0.585 0.667 0.667 N 0.887 6 residues pruned to eliminate duplicates Z: 12 10.968 1.671 0.222 0.838 1.000 0.727 CB 1.210 12 residues pruned to eliminate duplicates Z: 11 7.273 1.844 0.120 0.667 0.900 0.600 CB 1.060 11 residues pruned to eliminate duplicates Z: 10 8.022 1.852 0.299 0.740 0.889 0.556 CB 1.008 10 residues pruned to eliminate duplicates Z: 7 8.654 1.771 0.643 0.690 0.833 0.667 CB 1.224 7 residues pruned to eliminate duplicates Z: 11 8.526 1.767 0.370 0.748 0.800 0.500 CB 1.116 11 residues pruned to eliminate duplicates Z: 12 10.735 1.834 0.201 0.862 1.000 0.818 CB 1.079 12 residues pruned to eliminate duplicates Z: 12 6.663 1.653 0.482 0.639 0.727 0.364 CB 0.990 12 residues pruned to eliminate duplicates Z: 12 7.615 1.718 0.485 0.393 0.727 0.455 CB 1.386 Z: 8 10.930 1.761 0.663 0.695 0.857 0.714 CB 1.377 12 residues pruned to eliminate duplicates Z: 10 7.696 1.632 0.239 0.729 0.889 0.778 CB 1.162 10 residues pruned to eliminate duplicates Z: 11 4.864 1.805 0.170 0.301 0.700 0.400 CB 1.298 11 residues pruned to eliminate duplicates Z: 8 6.559 1.897 0.343 0.441 0.857 0.571 CB 1.206 8 residues pruned to eliminate duplicates Z: 19 10.015 1.886 0.164 0.424 0.833 0.444 CB 1.397 24 residues pruned to eliminate duplicates Z: 14 8.277 1.935 0.385 0.445 0.769 0.615 CB 1.178 13 residues pruned to eliminate duplicates Z: 12 7.014 1.828 0.457 0.436 0.636 0.455 CB 1.333 12 residues pruned to eliminate duplicates Z: 11 6.646 1.998 0.208 0.373 0.800 0.800 CB 1.247 11 residues pruned to eliminate duplicates Z: 13 6.750 1.947 -0.027 0.532 0.750 0.583 CB 1.329 13 residues pruned to eliminate duplicates Z: 6 4.849 1.973 0.054 0.510 0.800 0.600 CB 1.291 6 residues pruned to eliminate duplicates Z: 15 8.897 1.966 0.296 0.409 0.714 0.357 CB 1.438 15 residues pruned to eliminate duplicates Z: 11 4.832 1.786 0.161 0.334 0.700 0.300 CB 1.262 11 residues pruned to eliminate duplicates Z: 11 6.027 1.643 0.456 0.343 0.800 0.500 CB 1.182 11 residues pruned to eliminate duplicates Z: 7 5.069 2.025 -0.078 0.479 0.833 0.333 CB 1.359 7 residues pruned to eliminate duplicates Z: 11 4.710 1.650 -0.001 0.447 0.800 0.400 CB 1.192 8 residues pruned to eliminate duplicates Z: 12 7.671 1.642 0.107 0.667 0.818 0.545 N 1.333 11 residues pruned to eliminate duplicates Z: 11 8.714 1.476 0.398 0.690 1.000 0.700 N 1.122 11 residues pruned to eliminate duplicates Z: 11 10.325 1.513 0.458 0.878 1.000 0.700 CB 1.074 10 residues pruned to eliminate duplicates Z: 10 7.695 1.562 0.181 0.887 1.000 1.000 CB 1.002 10 residues pruned to eliminate duplicates Z: 12 7.939 1.650 0.197 0.682 0.909 0.636 CB 1.128 12 residues pruned to eliminate duplicates Z: 6 6.549 1.649 0.023 0.847 1.000 0.800 CB 1.290 6 residues pruned to eliminate duplicates Z: 9 7.778 1.700 0.314 0.643 0.875 0.375 CB 1.231 9 residues pruned to eliminate duplicates Z: 8 5.401 1.719 0.220 0.595 0.714 0.571 CB 1.244 8 residues pruned to eliminate duplicates Z: 6 5.692 1.707 -0.040 0.715 1.000 0.600 CB 1.279 6 residues pruned to eliminate duplicates Z: 8 6.385 1.663 0.310 0.630 0.857 0.429 CB 1.144 8 residues pruned to eliminate duplicates Z: 10 8.770 1.595 0.495 0.763 0.889 0.667 CB 1.092 Z: 10 6.722 1.568 0.467 0.757 1.000 0.667 CB 0.774 10 residues pruned to eliminate duplicates Z: 18 7.635 1.629 0.395 0.529 0.882 0.353 CB 0.898 18 residues pruned to eliminate duplicates Z: 10 9.684 1.573 0.541 0.808 0.889 0.778 N 1.146 9 residues pruned to eliminate duplicates Z: 9 8.101 1.595 0.319 0.790 0.875 0.875 CB 1.207 9 residues pruned to eliminate duplicates Z: 9 3.933 1.384 0.162 0.526 0.875 0.375 N 0.964 9 residues pruned to eliminate duplicates Z: 8 6.422 1.591 0.436 0.468 1.000 0.429 CB 1.098 6 residues pruned to eliminate duplicates Z: 8 3.969 1.531 0.472 0.397 0.714 0.429 CB 1.040 7 residues pruned to eliminate duplicates Z: 6 5.895 1.726 0.422 0.424 0.800 0.600 O 1.453 6 residues pruned to eliminate duplicates Z: 6 2.503 1.763 0.055 0.383 0.600 0.400 CB 1.136 6 residues pruned to eliminate duplicates Z: 6 2.014 1.953 -0.136 0.207 0.800 0.600 CB 0.943 Z: 7 3.920 1.913 0.245 0.314 0.833 0.333 CB 0.991 27 residues pruned to eliminate duplicates Z: 8 5.408 1.977 0.690 0.502 0.571 0.571 CB 1.068 Z: 6 6.084 1.985 0.813 0.626 0.600 0.600 CB 1.119 6 residues pruned to eliminate duplicates Z: 7 6.190 1.894 0.701 0.496 0.667 0.500 CB 1.182 14 residues pruned to eliminate duplicates 114 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 12 E: 18 F: 13 G: 9 H: 10 I: 12 J: 10 K: 10 CC for partial structure against native data = 16.31 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.448, Connect. = 0.632 for dens.mod. cycle 1 = 0.300, Contrast = 0.509, Connect. = 0.653 for dens.mod. cycle 2 = 0.300, Contrast = 0.585, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.599, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.605, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.608, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.609, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.609, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.609, Connect. = 0.722 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 473 unique residues taking solvent into account 182 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 8.421 1.848 0.146 0.499 0.786 0.643 CB 1.354 6 1.890 1.852 0.041 0.100 0.800 0.400 CB 0.914 ? B: 16 6.388 1.892 0.188 0.473 0.667 0.333 CB 1.132 16 residues pruned to eliminate duplicates C: 10 9.497 1.832 0.297 0.736 0.889 0.889 CB 1.212 D: 10 3.818 1.703 0.348 0.335 0.667 0.222 CB 0.995 E: 6 7.779 1.451 0.642 0.825 1.000 1.000 O 1.103 F: 9 3.855 1.765 0.142 0.319 0.750 0.250 CB 1.101 G: 11 6.427 1.730 0.335 0.417 0.700 0.400 CB 1.371 H: 18 5.664 1.689 0.293 0.311 0.647 0.353 CB 1.199 10 residues pruned to eliminate duplicates I: 8 5.729 1.710 0.212 0.429 0.857 0.714 CB 1.311 J: 9 5.420 1.801 0.122 0.649 0.750 0.375 CB 1.101 K: 10 8.162 1.739 0.191 0.794 0.889 0.556 O 1.141 9 residues pruned to eliminate duplicates 8 1.949 1.721 0.142 0.227 0.714 0.429 CB 0.722 ? L: 7 4.893 1.480 0.873 0.280 0.833 0.667 CB 1.108 6 1.848 1.437 -0.197 0.716 1.000 0.800 CB 0.589 ? M: 7 4.724 1.627 0.178 0.730 1.000 0.833 O 0.819 N: 7 6.627 1.787 -0.150 0.856 1.000 0.500 O 1.314 7 residues pruned to eliminate duplicates O: 6 2.479 1.351 0.314 0.516 0.800 0.600 CB 0.768 P: 6 6.216 1.368 0.535 0.761 1.000 0.600 N 1.050 Q: 6 4.291 1.554 0.519 0.678 0.800 0.800 N 0.863 6 1.477 1.488 -0.036 0.318 0.600 0.400 N 0.939 ? R: 6 3.370 1.713 0.351 0.274 0.800 0.200 N 1.051 S: 8 4.710 1.778 0.166 0.432 0.857 0.286 CB 1.076 T: 8 2.922 1.540 0.456 0.211 0.571 0.429 N 1.211 U: 15 4.487 1.611 0.463 0.163 0.571 0.286 CB 1.344 6 residues pruned to eliminate duplicates V: 6 2.607 1.718 -0.246 0.475 1.000 0.600 CB 0.923 W: 7 3.572 1.568 0.500 0.704 0.833 0.833 CB 0.618 X: 6 4.096 1.698 0.147 0.825 0.800 0.600 CB 0.887 Y: 7 2.616 1.645 -0.011 0.293 0.833 0.667 CB 0.994 6 1.753 1.419 0.263 0.293 0.600 0.400 CB 0.920 ? Z: 6 4.754 1.715 0.122 0.809 1.000 0.800 O 0.844 6 residues pruned to eliminate duplicates Z: 7 2.574 1.429 0.186 0.363 0.667 0.500 CB 1.077 Z: 7 4.558 1.541 0.403 0.661 0.833 0.833 CB 0.890 6 1.852 1.421 0.246 0.336 1.000 0.400 CB 0.560 ? Using tripeptides from previous cycle as seeds Z: 6 2.950 1.770 0.577 0.113 0.600 0.200 CB 1.285 Z: 6 6.705 1.667 0.353 0.537 1.000 0.600 CB 1.282 Z: 7 10.326 1.822 0.292 0.860 1.000 0.833 CB 1.317 14 residues pruned to eliminate duplicates Z: 8 10.507 1.691 0.269 0.861 1.000 0.857 N 1.360 7 residues pruned to eliminate duplicates Z: 7 10.540 1.833 0.133 0.892 1.000 0.833 CB 1.488 6 residues pruned to eliminate duplicates Z: 7 8.994 1.808 0.129 0.900 1.000 0.833 CB 1.285 7 residues pruned to eliminate duplicates Z: 19 9.067 1.625 0.394 0.505 0.722 0.444 CB 1.300 8 residues pruned to eliminate duplicates Z: 7 9.924 1.886 0.486 0.766 0.833 0.833 CB 1.370 7 residues pruned to eliminate duplicates Z: 7 5.642 1.830 0.739 0.518 0.667 0.500 N 1.066 7 residues pruned to eliminate duplicates Z: 8 5.002 1.799 0.380 0.516 0.714 0.429 N 1.049 Z: 9 8.664 1.743 0.481 0.804 0.875 0.625 CB 1.039 9 residues pruned to eliminate duplicates Z: 10 8.474 1.759 0.247 0.693 0.889 0.667 N 1.215 10 residues pruned to eliminate duplicates Z: 12 6.004 1.597 0.323 0.618 0.909 0.545 N 0.843 Z: 12 9.037 1.836 0.299 0.694 0.727 0.364 CB 1.316 12 residues pruned to eliminate duplicates Z: 8 3.001 1.709 0.135 0.453 0.571 0.143 N 1.074 7 residues pruned to eliminate duplicates Z: 11 8.977 1.785 0.437 0.793 0.800 0.600 CB 1.070 22 residues pruned to eliminate duplicates Z: 8 7.294 1.837 0.365 0.670 0.714 0.286 CB 1.316 8 residues pruned to eliminate duplicates Z: 8 7.150 1.730 0.436 0.515 0.857 0.143 N 1.250 8 residues pruned to eliminate duplicates Z: 20 13.028 1.753 0.522 0.480 0.789 0.474 CB 1.448 32 residues pruned to eliminate duplicates Z: 7 11.743 1.886 0.402 0.699 1.000 0.833 CB 1.512 7 residues pruned to eliminate duplicates Z: 9 8.579 1.837 0.390 0.475 1.000 0.625 CB 1.218 Z: 10 7.639 1.608 0.601 0.633 1.000 0.667 CB 0.874 19 residues pruned to eliminate duplicates Z: 16 7.062 1.700 0.204 0.412 0.933 0.467 CB 1.046 Z: 7 3.508 1.596 0.090 0.552 0.667 0.333 CB 1.174 7 residues pruned to eliminate duplicates Z: 13 9.416 2.070 0.393 0.491 0.750 0.667 CB 1.269 13 residues pruned to eliminate duplicates Z: 14 9.611 1.988 0.383 0.456 0.692 0.615 CB 1.464 14 residues pruned to eliminate duplicates Z: 18 7.116 1.789 0.365 0.284 0.765 0.471 CB 1.179 18 residues pruned to eliminate duplicates Z: 15 9.999 1.903 0.469 0.486 0.714 0.571 N 1.358 15 residues pruned to eliminate duplicates Z: 15 8.321 1.928 0.292 0.416 0.714 0.500 CB 1.365 15 residues pruned to eliminate duplicates Z: 12 6.359 1.917 0.273 0.399 0.727 0.727 CB 1.201 12 residues pruned to eliminate duplicates Z: 17 5.955 1.835 0.089 0.338 0.688 0.188 CB 1.294 Z: 6 2.742 1.513 -0.042 0.281 0.800 0.600 O 1.354 6 residues pruned to eliminate duplicates Z: 14 9.163 1.985 0.226 0.536 0.769 0.462 CB 1.311 16 residues pruned to eliminate duplicates Z: 13 9.509 2.108 0.353 0.467 0.750 0.417 CB 1.328 28 residues pruned to eliminate duplicates Z: 6 3.106 1.508 0.009 0.479 1.000 0.600 CB 0.932 Z: 9 6.960 1.579 0.253 0.895 1.000 1.000 CB 0.892 9 residues pruned to eliminate duplicates Z: 8 6.342 1.590 0.090 0.885 1.000 0.857 CB 0.998 8 residues pruned to eliminate duplicates Z: 7 6.265 1.608 0.150 0.852 1.000 0.833 CB 1.024 7 residues pruned to eliminate duplicates Z: 9 9.340 1.775 0.398 0.775 1.000 0.375 CB 1.043 9 residues pruned to eliminate duplicates Z: 6 5.446 1.716 0.201 0.733 1.000 0.400 N 0.958 6 residues pruned to eliminate duplicates Z: 6 4.672 1.805 0.194 0.829 0.800 0.600 CB 0.912 6 residues pruned to eliminate duplicates Z: 10 5.920 1.789 0.036 0.624 1.000 0.333 CB 0.947 10 residues pruned to eliminate duplicates Z: 12 3.291 1.779 0.083 0.158 0.727 0.273 CB 1.076 11 residues pruned to eliminate duplicates Z: 7 4.010 1.477 0.326 0.262 1.000 0.167 N 1.097 Z: 7 5.699 1.803 0.615 0.492 0.667 0.667 CB 1.208 Z: 7 4.821 1.483 0.823 0.611 0.667 0.667 CB 0.983 7 residues pruned to eliminate duplicates Z: 11 5.038 1.785 0.423 0.346 0.700 0.300 CB 1.060 7 residues pruned to eliminate duplicates Z: 9 8.037 1.473 0.731 0.849 0.875 0.750 CB 0.944 11 residues pruned to eliminate duplicates Z: 11 7.996 1.482 0.693 0.808 0.800 0.500 CB 0.963 7 residues pruned to eliminate duplicates Z: 9 4.640 1.650 0.480 0.471 0.625 0.500 CB 1.107 9 residues pruned to eliminate duplicates Z: 10 4.359 1.974 0.044 0.263 0.667 0.333 CB 1.386 9 residues pruned to eliminate duplicates 6 1.138 1.660 -0.131 0.279 0.600 0.200 CB 0.754 ? Z: 7 2.632 1.609 -0.301 0.460 0.833 0.667 CB 1.194 Z: 6 4.021 1.282 0.363 0.366 1.000 0.600 N 1.188 Z: 7 2.155 1.667 0.245 0.166 0.500 0.167 N 1.273 15 residues pruned to eliminate duplicates Z: 7 3.079 1.417 0.463 0.518 0.667 0.167 O 0.893 7 residues pruned to eliminate duplicates Z: 7 2.255 1.751 0.146 0.106 0.667 0.333 CB 1.135 7 residues pruned to eliminate duplicates Z: 11 7.832 1.595 0.165 0.629 1.000 0.800 CB 1.180 Z: 6 6.898 1.659 0.117 0.818 1.000 0.800 O 1.264 6 residues pruned to eliminate duplicates Z: 8 6.082 1.669 0.275 0.549 0.857 0.714 CB 1.202 8 residues pruned to eliminate duplicates Z: 14 6.830 1.491 0.274 0.634 0.923 0.538 CB 0.953 11 residues pruned to eliminate duplicates Z: 10 7.499 1.687 0.334 0.477 1.000 0.333 N 1.136 10 residues pruned to eliminate duplicates Z: 7 5.866 1.737 0.219 0.454 1.000 0.500 CB 1.185 8 residues pruned to eliminate duplicates Z: 9 6.802 1.652 0.185 0.493 1.000 0.625 O 1.238 9 residues pruned to eliminate duplicates 109 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 21 D: 20 E: 12 F: 13 G: 12 H: 11 I: 7 CC for partial structure against native data = 14.38 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.433, Connect. = 0.627 for dens.mod. cycle 1 = 0.300, Contrast = 0.508, Connect. = 0.653 for dens.mod. cycle 2 = 0.300, Contrast = 0.577, Connect. = 0.691 for dens.mod. cycle 3 = 0.300, Contrast = 0.589, Connect. = 0.700 for dens.mod. cycle 4 = 0.300, Contrast = 0.596, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.599, Connect. = 0.711 for dens.mod. cycle 6 = 0.300, Contrast = 0.601, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.602, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.603, Connect. = 0.720 for dens.mod. cycle 9 = 0.300, Contrast = 0.604, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 968 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 167 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 5.140 1.949 0.134 0.475 0.727 0.636 CB 0.989 B: 7 3.342 1.716 -0.045 0.355 0.833 0.333 N 1.168 C: 22 7.285 1.641 0.403 0.261 0.714 0.476 CB 1.270 12 residues pruned to eliminate duplicates D: 24 11.408 1.831 0.214 0.516 0.870 0.565 CB 1.211 14 residues pruned to eliminate duplicates E: 8 3.590 1.471 0.476 0.346 0.714 0.429 N 1.035 F: 7 3.452 1.875 0.584 0.178 0.667 0.167 N 1.051 G: 8 10.960 1.855 0.715 0.815 1.000 0.714 CB 0.990 8 residues pruned to eliminate duplicates H: 7 5.647 1.591 0.359 0.561 1.000 0.500 CB 1.005 I: 6 2.624 1.414 0.217 0.424 0.800 0.400 O 0.922 J: 7 5.166 1.615 0.652 0.413 0.667 0.500 N 1.298 K: 6 6.942 1.637 0.484 0.813 1.000 0.600 CB 0.973 L: 9 5.774 1.532 0.131 0.848 1.000 0.625 CB 0.875 M: 6 5.949 1.549 0.529 0.576 1.000 0.400 N 1.044 N: 10 4.791 1.584 0.141 0.868 1.000 0.889 CB 0.646 7 1.788 1.439 0.424 0.414 0.500 0.333 CB 0.780 ? O: 18 8.112 1.693 0.501 0.480 0.706 0.588 CB 1.119 P: 7 6.713 1.821 0.137 0.804 0.833 0.833 CB 1.217 7 residues pruned to eliminate duplicates Q: 10 4.575 1.615 0.177 0.515 0.778 0.444 CB 1.016 R: 9 8.119 1.626 0.172 0.765 1.000 0.625 CB 1.191 S: 6 2.952 1.546 0.195 0.400 0.600 0.400 CB 1.323 T: 10 3.853 1.642 0.089 0.250 0.778 0.444 CB 1.231 7 1.678 1.100 0.343 0.375 0.833 0.667 CB 0.636 ? U: 6 8.352 1.576 0.381 0.839 1.000 1.000 N 1.283 6 residues pruned to eliminate duplicates V: 9 7.005 1.765 0.202 0.686 1.000 0.625 CB 0.984 9 residues pruned to eliminate duplicates W: 6 2.751 1.376 0.137 0.252 1.000 0.400 N 1.045 X: 6 6.542 1.777 0.193 0.866 1.000 1.000 CB 1.010 Y: 12 3.343 1.462 0.391 0.222 0.636 0.273 CB 1.080 Z: 6 4.005 1.567 0.194 0.767 0.800 0.400 CB 0.944 6 residues pruned to eliminate duplicates Z: 8 2.202 1.515 0.083 0.274 0.571 0.429 O 1.148 8 residues pruned to eliminate duplicates Z: 7 4.864 1.834 0.344 0.443 0.667 0.333 N 1.280 Z: 6 3.865 1.423 0.837 0.554 1.000 0.600 CB 0.627 Z: 12 5.750 1.423 0.420 0.528 0.818 0.364 CB 1.019 Z: 6 4.977 1.785 0.258 0.769 0.800 0.800 CB 0.977 4 residues pruned to eliminate duplicates Z: 8 7.325 1.717 -0.102 0.725 1.000 0.714 N 1.466 7 1.453 1.058 0.566 0.310 0.667 0.500 CB 0.663 ? Z: 9 2.959 1.397 0.346 0.246 0.750 0.500 CB 0.994 Z: 6 3.068 1.845 -0.028 0.318 0.800 0.400 N 1.170 6 residues pruned to eliminate duplicates Z: 10 2.548 1.461 0.045 0.355 0.667 0.444 CB 0.976 6 1.503 1.262 0.630 0.246 0.600 0.400 C 0.730 ? 6 1.592 1.240 0.050 0.291 0.800 0.600 CB 0.864 ? 8 1.779 1.469 0.213 0.253 0.571 0.286 CB 0.877 ? Z: 8 2.135 1.516 0.097 0.221 0.571 0.571 O 1.176 Z: 8 5.631 1.693 -0.096 0.660 1.000 0.286 CB 1.199 6 residues pruned to eliminate duplicates Z: 7 7.169 1.580 0.406 0.724 1.000 0.833 CB 1.076 9 residues pruned to eliminate duplicates Z: 15 4.819 1.410 0.227 0.363 0.857 0.500 CB 1.006 10 residues pruned to eliminate duplicates Z: 11 6.245 1.447 0.283 0.473 1.000 0.500 CB 1.094 6 residues pruned to eliminate duplicates Z: 6 2.048 1.462 0.293 0.436 0.800 0.600 CB 0.647 Z: 10 3.221 1.533 0.680 0.233 0.667 0.333 N 0.853 9 residues pruned to eliminate duplicates Z: 9 3.162 1.426 0.244 0.341 0.875 0.500 N 0.856 Using tripeptides from previous cycle as seeds Z: 7 5.441 1.753 0.160 0.651 0.833 0.667 CB 1.139 7 residues pruned to eliminate duplicates Z: 6 7.020 1.781 0.202 0.857 1.000 1.000 CB 1.081 5 residues pruned to eliminate duplicates Z: 7 5.797 1.592 0.229 0.610 0.833 0.667 CB 1.308 6 residues pruned to eliminate duplicates Z: 13 6.414 1.689 0.348 0.277 0.833 0.417 CB 1.257 10 residues pruned to eliminate duplicates Z: 7 4.600 1.754 0.209 0.331 0.833 0.500 CB 1.279 7 residues pruned to eliminate duplicates Z: 8 4.297 1.687 0.364 0.317 0.714 0.429 CB 1.210 8 residues pruned to eliminate duplicates Z: 10 11.298 1.676 0.443 0.741 1.000 0.889 CB 1.255 17 residues pruned to eliminate duplicates Z: 8 13.280 1.860 0.408 0.856 1.000 0.857 CB 1.414 11 residues pruned to eliminate duplicates Z: 10 7.234 1.860 0.218 0.615 0.778 0.667 CB 1.227 10 residues pruned to eliminate duplicates Z: 13 6.985 1.682 0.212 0.592 0.833 0.750 CB 1.087 13 residues pruned to eliminate duplicates Z: 9 4.523 1.862 0.142 0.640 0.625 0.625 CB 1.056 9 residues pruned to eliminate duplicates Z: 14 6.606 1.722 0.142 0.501 0.769 0.538 CB 1.210 14 residues pruned to eliminate duplicates Z: 8 5.319 1.855 0.182 0.756 0.714 0.714 CB 1.022 7 residues pruned to eliminate duplicates Z: 10 7.442 1.785 0.367 0.620 0.778 0.778 CB 1.168 8 residues pruned to eliminate duplicates Z: 9 5.983 1.692 0.548 0.684 0.750 0.500 CB 0.909 6 residues pruned to eliminate duplicates Z: 7 4.548 1.736 0.296 0.533 0.667 0.500 N 1.198 6 residues pruned to eliminate duplicates Z: 6 3.111 1.665 0.316 0.518 0.800 0.600 N 0.780 Z: 9 7.029 1.638 0.374 0.706 0.875 0.375 CB 1.046 Z: 8 3.898 1.624 0.458 0.324 0.714 0.286 CB 1.057 5 residues pruned to eliminate duplicates Z: 7 11.718 1.836 0.471 0.762 1.000 0.833 CB 1.404 7 residues pruned to eliminate duplicates Z: 7 9.751 1.850 0.592 0.545 0.833 0.667 N 1.552 7 residues pruned to eliminate duplicates Z: 9 8.253 1.755 1.007 0.463 0.875 0.625 CB 0.983 9 residues pruned to eliminate duplicates Z: 7 9.949 1.836 0.988 0.504 0.833 0.333 CB 1.330 7 residues pruned to eliminate duplicates Z: 8 8.883 1.856 0.749 0.311 0.857 0.286 CB 1.488 8 residues pruned to eliminate duplicates Z: 18 11.358 1.869 0.262 0.444 0.824 0.294 CB 1.501 18 residues pruned to eliminate duplicates Z: 8 13.083 1.748 0.972 0.664 0.857 0.429 N 1.437 8 residues pruned to eliminate duplicates Z: 6 3.986 1.756 0.644 0.506 0.600 0.200 N 1.023 Z: 6 2.089 1.592 0.752 0.291 0.600 0.200 N 0.706 Z: 11 9.315 1.894 0.411 0.481 0.800 0.300 CB 1.405 23 residues pruned to eliminate duplicates Z: 8 3.037 1.573 -0.077 0.359 1.000 0.571 N 0.920 7 residues pruned to eliminate duplicates Z: 11 6.463 1.686 0.015 0.813 0.900 0.600 CB 1.011 20 residues pruned to eliminate duplicates Z: 9 7.248 1.680 0.171 0.859 0.875 0.875 CB 1.096 Z: 11 6.955 1.528 0.208 0.766 0.900 0.500 CB 1.045 22 residues pruned to eliminate duplicates Z: 9 7.973 1.637 0.177 0.889 1.000 0.875 CB 1.053 9 residues pruned to eliminate duplicates Z: 9 7.356 1.649 0.149 0.908 1.000 1.000 CB 0.975 10 residues pruned to eliminate duplicates Z: 7 6.681 1.674 0.065 0.890 1.000 0.833 CB 1.101 7 residues pruned to eliminate duplicates Z: 11 7.923 1.682 0.291 0.465 1.000 0.500 CB 1.195 9 residues pruned to eliminate duplicates Z: 9 7.117 1.612 0.429 0.819 0.875 0.750 CB 0.947 11 residues pruned to eliminate duplicates Z: 7 4.600 1.497 0.199 0.747 0.833 0.667 CB 1.006 Z: 8 3.491 1.480 0.307 0.511 0.714 0.429 CB 0.945 8 residues pruned to eliminate duplicates Z: 10 8.522 1.579 0.799 0.777 0.778 0.444 CB 1.007 7 residues pruned to eliminate duplicates Z: 7 3.972 1.355 0.808 0.666 0.667 0.333 N 0.852 7 residues pruned to eliminate duplicates Z: 11 8.344 1.637 0.559 0.701 0.700 0.600 N 1.230 11 residues pruned to eliminate duplicates Z: 13 8.826 1.694 0.677 0.413 0.833 0.500 CB 1.180 11 residues pruned to eliminate duplicates Z: 7 11.174 1.763 1.045 0.907 1.000 1.000 CB 0.899 6 residues pruned to eliminate duplicates Z: 13 6.446 1.472 0.332 0.761 0.917 0.750 CB 0.821 13 residues pruned to eliminate duplicates Z: 7 9.615 1.745 0.759 0.881 1.000 0.833 CB 0.926 7 residues pruned to eliminate duplicates Z: 6 3.926 1.648 0.511 0.819 0.800 0.800 CB 0.668 6 residues pruned to eliminate duplicates Z: 12 6.254 1.669 0.469 0.541 0.727 0.545 CB 1.016 12 residues pruned to eliminate duplicates Z: 11 5.677 1.701 0.267 0.281 0.800 0.500 N 1.333 14 residues pruned to eliminate duplicates Z: 6 3.726 1.569 0.677 0.189 0.800 0.400 CB 1.149 6 residues pruned to eliminate duplicates 6 1.904 1.844 0.697 0.119 0.400 0.200 N 1.100 ? Z: 12 4.475 1.747 0.365 0.216 0.636 0.364 N 1.242 12 residues pruned to eliminate duplicates Z: 12 3.602 1.695 0.264 0.128 0.636 0.091 CB 1.268 12 residues pruned to eliminate duplicates Z: 13 3.445 1.688 0.470 0.153 0.500 0.250 CB 1.227 Z: 17 5.061 1.630 0.260 0.335 0.688 0.375 CB 1.073 30 residues pruned to eliminate duplicates Z: 8 7.835 1.745 0.238 0.710 0.857 0.571 N 1.322 7 residues pruned to eliminate duplicates Z: 11 7.870 1.672 0.423 0.750 0.800 0.700 N 1.046 11 residues pruned to eliminate duplicates Z: 16 7.633 1.757 0.546 0.481 0.733 0.467 CB 1.008 10 residues pruned to eliminate duplicates Z: 12 9.077 1.600 0.400 0.792 0.909 0.636 N 1.041 15 residues pruned to eliminate duplicates Z: 10 7.237 1.669 0.215 0.730 0.778 0.667 CB 1.243 10 residues pruned to eliminate duplicates Z: 9 9.275 1.805 0.114 0.699 1.000 0.750 CB 1.360 9 residues pruned to eliminate duplicates Z: 10 7.647 1.737 0.330 0.586 0.778 0.667 N 1.306 10 residues pruned to eliminate duplicates Z: 9 5.960 1.737 0.260 0.466 0.875 0.625 CB 1.139 9 residues pruned to eliminate duplicates Z: 8 6.346 1.725 0.224 0.556 1.000 0.714 CB 1.076 7 residues pruned to eliminate duplicates 109 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 13 D: 11 E: 10 F: 27 G: 9 H: 13 I: 12 CC for partial structure against native data = 14.44 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.443, Connect. = 0.634 for dens.mod. cycle 1 = 0.300, Contrast = 0.510, Connect. = 0.660 for dens.mod. cycle 2 = 0.300, Contrast = 0.579, Connect. = 0.696 for dens.mod. cycle 3 = 0.300, Contrast = 0.592, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.601, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.611, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.613, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.613, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 966 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 168 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.211 1.380 0.767 0.413 0.833 0.500 N 1.147 B: 8 7.472 1.957 0.095 0.607 0.857 0.714 CB 1.389 C: 8 5.320 1.576 0.219 0.740 0.714 0.429 O 1.182 D: 13 6.623 1.727 0.268 0.434 0.750 0.583 CB 1.246 12 residues pruned to eliminate duplicates 8 0.647 1.510 0.100 0.373 0.714 0.571 CB 0.236 ? E: 6 3.356 1.711 0.107 0.482 1.000 0.600 CB 0.807 F: 7 6.313 1.948 0.077 0.541 0.833 0.667 CB 1.416 G: 8 4.153 1.525 0.400 0.681 0.857 0.714 CB 0.726 H: 14 6.209 1.606 0.428 0.289 0.692 0.385 O 1.374 I: 6 3.040 1.384 0.399 0.714 0.800 0.600 CB 0.723 J: 8 2.787 1.558 0.315 0.409 0.714 0.429 N 0.792 K: 12 8.724 1.687 0.653 0.744 0.818 0.636 CB 0.927 L: 9 6.254 1.595 0.409 0.723 0.875 0.625 CB 0.920 M: 12 2.997 1.501 0.034 0.248 0.636 0.455 CB 1.223 N: 6 2.619 1.582 0.158 0.397 0.600 0.600 CB 1.189 6 residues pruned to eliminate duplicates O: 8 5.232 1.591 0.458 0.490 0.714 0.571 CB 1.206 9 residues pruned to eliminate duplicates P: 9 4.487 1.717 0.361 0.400 0.875 0.250 CB 0.862 Q: 7 9.466 1.843 0.439 0.868 1.000 0.833 CB 1.065 4 residues pruned to eliminate duplicates R: 7 3.205 1.557 0.136 0.317 1.000 0.500 CB 0.905 7 residues pruned to eliminate duplicates 6 1.829 1.223 -0.005 0.369 0.800 0.400 CB 0.967 ? 6 1.528 1.632 0.156 0.288 0.400 0.400 N 1.149 ? S: 11 4.230 1.632 0.251 0.361 0.600 0.300 CB 1.268 11 residues pruned to eliminate duplicates T: 8 10.217 1.716 0.421 0.840 0.857 0.571 N 1.378 7 residues pruned to eliminate duplicates U: 10 6.842 1.754 0.341 0.610 1.000 0.444 CB 0.873 11 residues pruned to eliminate duplicates 6 1.501 1.393 0.293 0.389 0.400 0.400 N 1.047 ? V: 8 2.558 1.318 0.484 0.211 0.714 0.429 N 0.973 W: 7 2.312 1.309 0.291 0.366 0.667 0.333 N 0.967 X: 9 2.579 1.339 0.363 0.194 0.750 0.500 CB 0.959 Y: 7 6.767 1.650 0.402 0.839 0.833 0.833 CB 1.070 9 residues pruned to eliminate duplicates 7 1.746 1.460 0.022 0.333 0.667 0.333 O 0.860 ? 7 1.614 1.378 0.677 0.228 0.667 0.500 CB 0.587 ? Z: 7 4.007 1.516 0.324 0.801 0.833 0.667 CB 0.751 6 residues pruned to eliminate duplicates Z: 11 3.071 1.505 -0.076 0.419 0.800 0.300 N 0.949 Z: 13 3.381 1.457 0.237 0.319 0.750 0.500 CB 0.882 13 residues pruned to eliminate duplicates Z: 7 3.566 1.952 -0.046 0.412 0.667 0.667 CB 1.285 7 residues pruned to eliminate duplicates 6 1.247 1.353 0.138 0.297 0.600 0.400 N 0.757 ? Z: 9 3.135 1.531 -0.018 0.485 1.000 0.375 CB 0.748 Z: 9 3.543 1.530 0.596 0.220 0.750 0.500 CB 0.950 9 residues pruned to eliminate duplicates Z: 8 5.828 1.669 0.076 0.591 1.000 0.571 N 1.125 4 residues pruned to eliminate duplicates Z: 7 3.462 1.340 0.595 0.503 0.833 0.333 CB 0.791 Using tripeptides from previous cycle as seeds Z: 6 4.320 1.504 0.362 0.428 0.800 0.600 O 1.271 Z: 6 3.726 1.455 0.555 0.344 1.000 0.200 N 0.872 6 residues pruned to eliminate duplicates Z: 11 6.951 1.550 0.335 0.572 0.900 0.600 CB 1.101 23 residues pruned to eliminate duplicates Z: 7 6.674 1.704 0.081 0.608 1.000 0.667 CB 1.336 7 residues pruned to eliminate duplicates Z: 14 7.314 1.709 0.208 0.384 0.923 0.462 CB 1.204 12 residues pruned to eliminate duplicates Z: 6 3.986 1.631 0.179 0.667 0.600 0.600 CB 1.324 6 residues pruned to eliminate duplicates Z: 13 5.002 1.708 0.126 0.379 0.667 0.500 CB 1.282 13 residues pruned to eliminate duplicates Z: 10 8.725 1.735 0.279 0.655 0.889 0.667 CB 1.276 7 residues pruned to eliminate duplicates Z: 14 9.027 1.709 0.677 0.469 0.692 0.462 CB 1.302 14 residues pruned to eliminate duplicates Z: 8 11.255 1.866 0.250 0.894 1.000 0.857 CB 1.309 8 residues pruned to eliminate duplicates Z: 11 9.283 1.786 0.298 0.633 0.900 0.700 CB 1.241 13 residues pruned to eliminate duplicates Z: 8 12.130 1.894 0.256 0.842 1.000 0.857 CB 1.436 8 residues pruned to eliminate duplicates Z: 9 5.607 1.938 0.165 0.436 0.750 0.625 CB 1.251 7 residues pruned to eliminate duplicates 6 1.668 1.364 0.407 0.338 0.800 0.600 CB 0.579 ? Z: 10 8.541 1.817 0.308 0.599 0.889 0.667 CB 1.227 9 residues pruned to eliminate duplicates Z: 12 7.135 1.636 0.241 0.791 0.818 0.636 CB 1.003 11 residues pruned to eliminate duplicates Z: 12 9.423 1.679 0.668 0.735 0.818 0.636 CB 1.004 13 residues pruned to eliminate duplicates Z: 13 10.242 1.669 0.361 0.756 0.917 0.750 CB 1.130 12 residues pruned to eliminate duplicates Z: 12 10.884 1.717 0.577 0.769 0.909 0.636 CB 1.051 13 residues pruned to eliminate duplicates Z: 6 7.526 1.791 0.199 0.711 1.000 0.600 CB 1.294 6 residues pruned to eliminate duplicates 6 1.216 1.416 0.512 0.100 0.600 0.400 CB 0.705 ? Z: 16 7.231 1.794 0.089 0.450 0.867 0.333 CB 1.161 Z: 9 8.372 1.826 0.304 0.497 0.875 0.625 N 1.424 9 residues pruned to eliminate duplicates Z: 14 9.510 1.873 0.107 0.528 0.923 0.692 CB 1.340 16 residues pruned to eliminate duplicates Z: 8 8.684 1.947 0.216 0.534 1.000 0.571 CB 1.340 8 residues pruned to eliminate duplicates Z: 8 6.171 1.825 -0.085 0.465 1.000 0.429 CB 1.447 8 residues pruned to eliminate duplicates Z: 16 8.448 1.864 0.223 0.475 0.867 0.600 CB 1.132 15 residues pruned to eliminate duplicates Z: 6 10.703 1.835 0.673 0.710 0.800 0.600 CB 1.611 6 residues pruned to eliminate duplicates Z: 14 8.969 1.875 0.245 0.530 0.769 0.462 CB 1.344 14 residues pruned to eliminate duplicates Z: 12 6.844 1.495 0.744 0.602 0.818 0.545 CB 0.878 12 residues pruned to eliminate duplicates Z: 18 8.145 1.866 0.544 0.399 0.706 0.588 CB 1.080 9 residues pruned to eliminate duplicates 6 1.101 1.484 0.758 0.172 0.400 0.000 N 0.702 ? Z: 7 2.795 1.780 0.118 0.550 0.667 0.333 CB 0.819 Z: 9 5.736 1.747 0.152 0.538 0.750 0.375 O 1.294 7 residues pruned to eliminate duplicates Z: 8 6.828 1.559 0.219 0.644 1.000 0.714 CB 1.188 6 residues pruned to eliminate duplicates Z: 6 6.969 1.587 0.238 0.857 1.000 0.800 O 1.169 8 residues pruned to eliminate duplicates Z: 9 4.865 1.331 -0.033 0.877 1.000 0.750 CB 0.970 6 residues pruned to eliminate duplicates Z: 7 6.898 1.555 0.525 0.770 0.833 0.667 CB 1.122 Z: 8 5.544 1.475 0.380 0.780 0.857 0.857 CB 0.939 8 residues pruned to eliminate duplicates Z: 9 6.427 1.595 0.834 0.817 0.750 0.500 CB 0.786 6 residues pruned to eliminate duplicates Z: 7 6.196 1.509 0.505 0.834 1.000 0.667 N 0.834 7 residues pruned to eliminate duplicates Z: 13 7.199 1.563 0.519 0.603 0.750 0.583 CB 1.058 13 residues pruned to eliminate duplicates Z: 6 5.026 1.945 0.557 0.567 0.600 0.600 CB 1.160 6 residues pruned to eliminate duplicates Z: 12 4.940 1.581 0.281 0.464 0.909 0.273 CB 0.839 12 residues pruned to eliminate duplicates Z: 13 5.502 1.574 0.487 0.428 0.667 0.417 CB 1.097 12 residues pruned to eliminate duplicates Z: 7 8.969 1.738 0.785 0.877 1.000 1.000 CB 0.857 5 residues pruned to eliminate duplicates Z: 7 5.227 1.410 0.345 0.432 1.000 0.667 N 1.208 7 residues pruned to eliminate duplicates Z: 9 7.251 1.572 0.381 0.522 0.875 0.500 CB 1.320 9 residues pruned to eliminate duplicates Z: 13 5.684 1.610 0.215 0.330 0.750 0.417 N 1.346 14 residues pruned to eliminate duplicates 118 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 8 D: 12 E: 9 F: 12 G: 15 H: 11 I: 13 J: 25 CC for partial structure against native data = 15.78 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.442, Connect. = 0.634 for dens.mod. cycle 1 = 0.300, Contrast = 0.507, Connect. = 0.658 for dens.mod. cycle 2 = 0.300, Contrast = 0.580, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.593, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.601, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.605, Connect. = 0.714 for dens.mod. cycle 6 = 0.300, Contrast = 0.609, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.610, Connect. = 0.719 for dens.mod. cycle 8 = 0.300, Contrast = 0.612, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.613, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 963 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 169 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.534 1.556 0.179 0.405 1.000 0.800 N 1.222 B: 11 4.227 1.442 0.253 0.317 0.900 0.500 N 1.007 C: 14 6.814 1.627 0.320 0.393 0.769 0.385 CB 1.281 D: 6 3.137 1.844 0.561 0.289 0.600 0.200 CB 1.030 E: 6 5.867 1.467 0.437 0.738 0.800 0.400 O 1.256 F: 8 5.061 1.718 0.294 0.320 0.714 0.571 O 1.469 G: 7 4.576 1.763 0.586 0.535 0.833 0.667 CB 0.774 H: 8 4.751 1.873 -0.054 0.452 0.857 0.429 CB 1.242 5 residues pruned to eliminate duplicates I: 6 7.113 1.709 0.472 0.654 0.800 0.400 CB 1.370 5 residues pruned to eliminate duplicates J: 9 3.213 1.630 0.289 0.380 0.625 0.500 N 0.983 K: 8 6.148 1.748 0.158 0.709 1.000 0.571 CB 0.950 L: 8 6.460 1.801 -0.041 0.569 1.000 0.571 CB 1.323 M: 6 4.519 1.733 -0.037 0.692 0.800 0.600 CB 1.270 6 residues pruned to eliminate duplicates N: 7 6.139 1.882 0.235 0.541 0.833 0.667 CB 1.243 7 residues pruned to eliminate duplicates O: 7 3.301 1.351 0.726 0.315 0.667 0.667 CB 1.063 P: 10 7.554 1.632 0.188 0.596 0.889 0.667 CB 1.333 8 residues pruned to eliminate duplicates Q: 14 4.294 1.709 0.492 0.211 0.538 0.462 CB 1.220 R: 8 2.077 1.520 0.257 0.216 0.571 0.286 N 1.005 S: 7 7.940 1.897 -0.036 0.875 0.833 0.833 O 1.548 7 residues pruned to eliminate duplicates T: 14 5.245 1.726 0.174 0.294 0.769 0.462 CB 1.175 13 residues pruned to eliminate duplicates U: 7 7.514 1.645 0.860 0.755 1.000 0.833 CB 0.799 V: 6 8.563 1.779 0.080 0.819 1.000 0.800 CA 1.510 W: 21 5.909 1.560 0.472 0.262 0.700 0.400 N 1.079 X: 6 2.923 1.385 0.517 0.581 0.800 0.600 CB 0.719 6 residues pruned to eliminate duplicates Y: 6 6.360 1.756 -0.071 0.807 1.000 0.800 N 1.334 Z: 13 5.863 1.890 0.197 0.403 0.667 0.417 CB 1.242 Z: 9 3.531 1.550 0.229 0.325 0.750 0.500 CB 1.058 Z: 8 5.793 1.702 0.071 0.781 0.714 0.286 O 1.314 7 residues pruned to eliminate duplicates Z: 7 5.960 1.848 0.021 0.691 0.833 0.500 CB 1.299 Z: 6 2.500 1.789 -0.198 0.464 0.800 0.600 CB 1.011 Z: 8 6.189 1.740 0.171 0.426 1.000 0.714 CB 1.240 5 residues pruned to eliminate duplicates Z: 6 6.342 1.726 0.457 0.490 0.800 0.600 CB 1.424 Z: 14 4.285 1.392 0.255 0.260 0.846 0.385 CB 1.059 Z: 10 6.067 1.709 0.036 0.468 0.889 0.556 N 1.329 8 residues pruned to eliminate duplicates Z: 9 7.054 1.670 0.248 0.529 1.000 0.500 CB 1.163 Z: 9 3.739 1.657 0.449 0.333 0.750 0.625 CB 0.881 Z: 6 3.107 1.582 -0.032 0.694 1.000 0.800 CB 0.760 4 residues pruned to eliminate duplicates Z: 6 5.816 1.718 0.276 0.714 0.800 0.400 CB 1.221 6 residues pruned to eliminate duplicates Z: 7 6.433 1.682 0.391 0.800 0.833 0.833 CB 1.036 7 residues pruned to eliminate duplicates Z: 9 6.706 1.758 0.005 0.697 0.875 0.875 CB 1.281 7 residues pruned to eliminate duplicates Z: 10 4.213 1.729 0.197 0.438 0.556 0.222 CB 1.303 5 residues pruned to eliminate duplicates Z: 7 4.110 1.539 0.279 0.386 0.833 0.333 CB 1.155 Z: 7 3.512 1.552 0.359 0.276 0.833 0.500 CB 1.051 Z: 6 3.172 1.512 0.486 0.371 0.800 0.400 O 0.906 Z: 10 4.219 1.555 0.137 0.553 1.000 0.667 CB 0.756 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 5.553 1.425 0.383 0.513 1.000 0.429 CB 1.052 Z: 6 2.868 1.648 0.227 0.222 0.800 0.400 CB 1.098 6 residues pruned to eliminate duplicates Z: 13 5.236 1.824 0.164 0.265 0.833 0.500 CB 1.117 19 residues pruned to eliminate duplicates Z: 8 5.164 1.854 0.135 0.410 0.857 0.571 CB 1.189 7 residues pruned to eliminate duplicates Z: 6 4.614 1.772 0.168 0.465 0.800 0.200 CB 1.291 6 residues pruned to eliminate duplicates Z: 7 4.922 1.932 0.143 0.304 0.833 0.500 CB 1.357 7 residues pruned to eliminate duplicates Z: 8 3.462 1.646 0.188 0.427 0.857 0.429 CB 0.842 8 residues pruned to eliminate duplicates Z: 13 5.819 1.735 0.274 0.372 0.750 0.500 CB 1.162 13 residues pruned to eliminate duplicates Z: 11 9.281 1.794 0.285 0.643 0.900 0.500 N 1.238 10 residues pruned to eliminate duplicates Z: 9 11.873 1.729 0.281 0.869 1.000 0.875 CB 1.385 11 residues pruned to eliminate duplicates Z: 9 11.894 1.854 0.256 0.776 1.000 0.500 CB 1.415 9 residues pruned to eliminate duplicates Z: 8 12.130 1.842 0.362 0.832 1.000 1.000 CB 1.371 8 residues pruned to eliminate duplicates Z: 9 12.198 1.857 0.347 0.795 1.000 0.750 CB 1.331 9 residues pruned to eliminate duplicates Z: 8 13.251 1.892 0.351 0.843 1.000 1.000 CB 1.458 8 residues pruned to eliminate duplicates Z: 10 7.774 1.743 0.253 0.663 0.889 0.889 CB 1.148 10 residues pruned to eliminate duplicates Z: 6 3.896 1.717 0.188 0.634 0.800 0.600 N 0.941 4 residues pruned to eliminate duplicates Z: 9 8.486 1.748 0.494 0.738 0.875 0.250 CB 1.060 9 residues pruned to eliminate duplicates Z: 11 9.733 1.842 0.395 0.803 0.900 0.700 CB 1.022 9 residues pruned to eliminate duplicates Z: 11 8.160 1.823 0.256 0.740 0.900 0.700 CB 1.010 11 residues pruned to eliminate duplicates Z: 7 4.026 1.774 0.213 0.560 0.667 0.333 O 1.080 6 residues pruned to eliminate duplicates Z: 6 5.531 1.774 0.063 0.670 1.000 0.600 O 1.121 6 residues pruned to eliminate duplicates Z: 10 6.193 1.734 0.313 0.569 0.889 0.556 CB 0.954 9 residues pruned to eliminate duplicates Z: 7 9.966 1.797 0.553 0.827 1.000 0.500 CB 1.099 8 residues pruned to eliminate duplicates Z: 9 7.964 1.828 0.052 0.652 1.000 1.000 N 1.271 7 residues pruned to eliminate duplicates Z: 6 6.399 2.036 -0.168 0.864 1.000 1.000 CB 1.239 6 residues pruned to eliminate duplicates Z: 10 7.443 1.779 0.154 0.481 1.000 0.667 CB 1.232 10 residues pruned to eliminate duplicates Z: 9 6.011 1.799 0.021 0.620 0.875 0.875 N 1.181 10 residues pruned to eliminate duplicates Z: 14 9.038 1.807 0.149 0.527 0.846 0.692 CB 1.389 9 residues pruned to eliminate duplicates Z: 9 6.881 1.841 -0.024 0.503 1.000 1.000 N 1.351 9 residues pruned to eliminate duplicates Z: 24 9.301 1.834 0.137 0.447 0.870 0.652 CB 1.130 33 residues pruned to eliminate duplicates Z: 20 9.681 1.764 0.278 0.469 0.842 0.579 CB 1.207 20 residues pruned to eliminate duplicates Z: 9 4.545 1.824 0.113 0.474 0.750 0.625 CB 1.084 9 residues pruned to eliminate duplicates Z: 15 8.263 1.776 0.269 0.463 0.857 0.643 CB 1.187 15 residues pruned to eliminate duplicates Z: 8 6.748 1.729 0.570 0.576 0.857 0.571 CB 1.019 8 residues pruned to eliminate duplicates Z: 12 7.456 1.773 0.465 0.418 0.818 0.273 CB 1.153 12 residues pruned to eliminate duplicates Z: 17 8.494 1.824 0.501 0.429 0.688 0.562 CB 1.214 Z: 7 3.627 1.303 0.170 0.499 1.000 0.500 CB 0.972 Z: 18 7.787 1.670 0.558 0.323 0.706 0.412 CB 1.249 28 residues pruned to eliminate duplicates Z: 8 8.311 1.455 0.745 0.813 0.857 0.714 N 1.099 Z: 8 6.016 1.564 0.463 0.597 0.857 0.429 CB 1.057 8 residues pruned to eliminate duplicates Z: 12 7.453 1.641 0.330 0.573 0.818 0.545 N 1.172 8 residues pruned to eliminate duplicates Z: 6 5.324 1.665 0.296 0.798 0.800 0.600 CB 1.062 6 residues pruned to eliminate duplicates Z: 12 7.017 1.655 0.417 0.622 0.727 0.273 CB 1.106 13 residues pruned to eliminate duplicates Z: 7 8.138 1.667 0.546 0.870 1.000 1.000 CB 0.941 4 residues pruned to eliminate duplicates Z: 11 8.746 1.547 0.325 0.834 0.900 0.800 N 1.123 10 residues pruned to eliminate duplicates Z: 12 7.691 1.616 0.264 0.795 0.909 0.818 CB 0.965 12 residues pruned to eliminate duplicates Z: 8 5.876 1.821 -0.021 0.380 0.857 0.286 N 1.651 8 residues pruned to eliminate duplicates Z: 9 9.400 1.772 0.221 0.453 1.000 0.500 N 1.611 9 residues pruned to eliminate duplicates Z: 6 6.248 1.684 0.155 0.569 1.000 0.600 CB 1.345 20 residues pruned to eliminate duplicates Z: 6 7.171 1.844 0.088 0.702 1.000 0.800 O 1.330 Z: 8 7.864 1.571 0.279 0.662 1.000 0.714 N 1.273 6 residues pruned to eliminate duplicates Z: 9 4.759 1.308 0.222 0.910 0.875 0.750 O 0.853 8 residues pruned to eliminate duplicates Z: 6 4.650 1.461 -0.079 0.845 1.000 0.800 CB 1.149 6 residues pruned to eliminate duplicates 112 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 12 D: 9 E: 12 F: 30 G: 15 H: 7 I: 9 CC for partial structure against native data = 14.28 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.454, Connect. = 0.634 for dens.mod. cycle 1 = 0.300, Contrast = 0.512, Connect. = 0.653 for dens.mod. cycle 2 = 0.300, Contrast = 0.584, Connect. = 0.691 for dens.mod. cycle 3 = 0.300, Contrast = 0.598, Connect. = 0.701 for dens.mod. cycle 4 = 0.300, Contrast = 0.606, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.609, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.612, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.612, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.613, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.613, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 971 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 170 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.673 2.033 0.046 0.639 0.833 0.667 CB 1.553 B: 19 6.909 1.805 0.337 0.370 0.611 0.333 CB 1.270 10 residues pruned to eliminate duplicates C: 15 7.697 1.769 0.488 0.306 0.714 0.571 O 1.358 14 residues pruned to eliminate duplicates D: 6 8.103 1.987 0.112 0.817 1.000 1.000 CB 1.246 E: 12 4.078 1.628 0.271 0.193 0.727 0.364 N 1.178 F: 6 3.571 1.519 0.274 0.669 0.800 0.800 N 0.882 G: 14 5.586 1.742 0.289 0.385 0.615 0.462 CB 1.267 9 residues pruned to eliminate duplicates H: 7 8.537 1.624 0.620 0.805 1.000 0.667 CB 1.015 8 1.873 1.386 0.543 0.205 0.571 0.286 O 0.822 ? I: 6 5.016 1.763 0.599 0.418 0.800 0.400 N 1.082 J: 14 5.953 1.627 0.278 0.460 0.846 0.615 N 0.978 K: 6 4.447 1.835 -0.200 0.488 1.000 0.600 CB 1.371 L: 10 6.367 1.698 0.005 0.708 0.889 0.556 CB 1.158 M: 10 3.425 1.617 0.325 0.280 0.556 0.556 CB 1.230 N: 11 8.810 1.711 0.392 0.803 1.000 0.700 CB 0.898 13 residues pruned to eliminate duplicates O: 6 3.993 1.470 0.551 0.344 0.800 0.400 N 1.160 P: 8 2.753 1.672 -0.189 0.264 0.857 0.429 O 1.173 Q: 6 5.532 1.826 0.272 0.760 0.800 0.600 CB 1.057 R: 7 7.152 1.660 0.448 0.462 1.000 0.667 O 1.262 8 residues pruned to eliminate duplicates S: 8 3.497 1.795 -0.034 0.310 0.857 0.286 CB 1.099 6 1.915 1.177 0.787 0.259 0.800 0.400 N 0.671 ? T: 9 6.924 1.869 0.497 0.429 0.750 0.625 CB 1.256 9 residues pruned to eliminate duplicates U: 8 2.167 1.639 -0.100 0.288 0.571 0.429 O 1.234 8 residues pruned to eliminate duplicates V: 6 4.462 1.661 0.432 0.420 0.800 0.600 O 1.139 6 residues pruned to eliminate duplicates W: 11 4.754 1.722 0.413 0.287 0.700 0.400 CB 1.122 10 residues pruned to eliminate duplicates X: 11 4.590 1.719 0.251 0.469 0.600 0.600 CB 1.161 Y: 11 5.688 1.627 0.252 0.395 0.800 0.500 N 1.234 10 residues pruned to eliminate duplicates Z: 15 4.296 1.623 0.463 0.349 0.714 0.571 CB 0.798 6 residues pruned to eliminate duplicates 6 1.559 1.376 0.223 0.343 0.800 0.400 CB 0.614 ? Z: 8 2.193 1.735 -0.233 0.223 0.857 0.429 N 1.006 Z: 7 6.953 1.766 0.454 0.672 0.833 0.667 N 1.132 7 0.953 1.302 0.670 0.083 0.500 0.333 CB 0.614 ? Z: 9 4.109 1.418 0.414 0.365 0.750 0.250 CB 1.117 Z: 8 5.639 1.533 0.854 0.540 0.857 0.429 N 0.841 Z: 8 8.169 1.713 0.430 0.860 1.000 0.714 CB 0.927 13 residues pruned to eliminate duplicates 7 1.561 1.442 -0.136 0.285 0.667 0.333 N 0.977 ? 6 1.588 1.463 0.428 0.100 0.600 0.200 O 0.944 ? Z: 12 6.036 1.332 0.444 0.730 0.909 0.727 CB 0.846 Z: 8 3.134 1.471 0.084 0.292 0.857 0.714 CB 1.095 7 1.652 1.174 -0.031 0.338 0.833 0.500 CB 0.849 ? Z: 6 3.028 1.499 0.124 0.297 1.000 1.000 CB 1.008 Z: 7 4.006 1.445 0.476 0.538 0.833 0.667 N 0.887 6 1.916 1.474 0.370 0.286 0.600 0.600 CB 0.899 ? Z: 7 2.241 1.121 0.282 0.501 1.000 0.500 N 0.636 Using tripeptides from previous cycle as seeds Z: 9 4.028 1.797 0.277 0.298 0.625 0.375 CB 1.244 9 residues pruned to eliminate duplicates Z: 17 3.612 1.540 0.137 0.224 0.688 0.188 CB 1.037 7 residues pruned to eliminate duplicates Z: 6 2.034 1.358 0.383 0.319 0.800 0.400 O 0.740 5 residues pruned to eliminate duplicates Z: 6 3.024 1.341 0.682 0.357 1.000 0.400 CB 0.699 Z: 7 4.962 1.450 0.341 0.465 0.833 0.667 O 1.295 6 residues pruned to eliminate duplicates Z: 6 2.877 1.556 0.708 0.292 0.800 0.400 CB 0.765 6 residues pruned to eliminate duplicates Z: 10 4.709 1.605 0.158 0.531 0.778 0.667 CB 1.054 4 residues pruned to eliminate duplicates Z: 7 5.370 1.574 0.259 0.655 1.000 0.500 CB 0.958 7 residues pruned to eliminate duplicates 6 1.707 1.493 0.354 0.532 0.400 0.400 CB 0.915 ? Z: 8 12.905 1.946 0.236 0.872 1.000 0.857 CB 1.478 Z: 8 16.086 1.947 0.566 0.862 1.000 1.000 CB 1.464 8 residues pruned to eliminate duplicates Z: 8 12.057 1.842 0.395 0.822 1.000 0.857 CB 1.342 8 residues pruned to eliminate duplicates Z: 6 5.103 1.971 0.134 0.662 0.800 0.600 CB 1.098 6 residues pruned to eliminate duplicates Z: 8 4.402 1.865 0.378 0.486 0.571 0.571 CB 1.149 8 residues pruned to eliminate duplicates Z: 7 3.987 1.900 0.401 0.558 0.667 0.667 CB 0.867 7 residues pruned to eliminate duplicates Z: 9 14.460 1.902 0.443 0.795 1.000 0.750 CB 1.439 9 residues pruned to eliminate duplicates Z: 6 5.368 1.849 0.441 0.634 0.800 0.400 N 0.993 6 residues pruned to eliminate duplicates Z: 11 8.765 1.834 0.419 0.789 0.900 0.700 CB 0.919 10 residues pruned to eliminate duplicates Z: 10 2.841 1.810 0.379 0.458 0.667 0.444 CB 0.594 10 residues pruned to eliminate duplicates Z: 11 7.294 1.783 0.205 0.731 0.900 0.600 CB 0.969 10 residues pruned to eliminate duplicates Z: 10 8.991 1.738 0.470 0.816 0.889 0.667 CB 1.003 11 residues pruned to eliminate duplicates Z: 13 7.479 1.721 0.264 0.744 0.833 0.750 CB 0.957 12 residues pruned to eliminate duplicates Z: 11 7.200 1.751 0.390 0.736 0.900 0.700 CB 0.841 11 residues pruned to eliminate duplicates Z: 6 6.844 1.802 0.217 0.627 1.000 0.400 CB 1.239 6 residues pruned to eliminate duplicates Z: 7 7.616 1.801 0.478 0.798 0.833 0.500 CB 1.080 7 residues pruned to eliminate duplicates Z: 12 6.735 1.853 -0.092 0.527 0.909 0.818 CB 1.294 Z: 8 4.810 1.817 -0.035 0.622 0.857 0.857 CB 1.078 7 residues pruned to eliminate duplicates Z: 14 8.505 1.830 0.170 0.445 1.000 0.769 CB 1.166 18 residues pruned to eliminate duplicates Z: 8 5.951 1.906 -0.111 0.554 1.000 0.714 N 1.259 8 residues pruned to eliminate duplicates Z: 12 7.651 1.816 0.081 0.436 1.000 0.909 CB 1.255 12 residues pruned to eliminate duplicates Z: 11 6.018 1.780 0.004 0.482 0.900 0.800 N 1.205 11 residues pruned to eliminate duplicates Z: 8 5.977 1.832 0.430 0.509 0.714 0.286 CB 1.197 8 residues pruned to eliminate duplicates Z: 8 6.527 1.827 0.111 0.440 0.857 0.429 CB 1.508 8 residues pruned to eliminate duplicates Z: 8 6.685 1.990 0.180 0.482 0.857 0.429 CB 1.279 8 residues pruned to eliminate duplicates Z: 8 7.366 1.822 0.034 0.488 1.000 1.000 CB 1.496 9 residues pruned to eliminate duplicates Z: 11 5.138 1.574 0.515 0.348 0.700 0.300 CB 1.148 6 residues pruned to eliminate duplicates Z: 7 10.163 1.908 0.424 0.602 1.000 0.500 CB 1.386 7 residues pruned to eliminate duplicates Z: 8 2.497 1.936 0.504 0.167 0.429 0.000 CB 1.133 8 residues pruned to eliminate duplicates Z: 7 2.880 1.787 0.380 0.183 0.667 0.333 CB 1.047 7 residues pruned to eliminate duplicates Z: 8 9.698 1.594 0.427 0.874 1.000 0.857 CB 1.173 12 residues pruned to eliminate duplicates Z: 9 9.842 1.481 0.503 0.883 1.000 1.000 CB 1.130 8 residues pruned to eliminate duplicates Z: 9 8.297 1.423 0.560 0.848 1.000 0.625 CB 0.981 10 residues pruned to eliminate duplicates Z: 8 7.981 1.524 0.549 0.800 1.000 0.571 N 0.983 8 residues pruned to eliminate duplicates Z: 8 5.219 1.576 0.616 0.669 0.857 0.571 CB 0.773 8 residues pruned to eliminate duplicates Z: 10 8.338 1.735 0.491 0.546 0.778 0.556 N 1.321 7 residues pruned to eliminate duplicates Z: 11 8.150 1.571 0.571 0.710 0.800 0.600 N 1.078 10 residues pruned to eliminate duplicates Z: 6 5.044 1.936 0.497 0.441 0.600 0.400 N 1.378 Z: 6 5.859 1.648 0.501 0.854 1.000 0.800 CB 0.783 Z: 16 12.995 1.533 0.605 0.892 0.933 0.733 CB 1.050 19 residues pruned to eliminate duplicates Z: 7 8.980 1.742 0.406 0.867 1.000 1.000 CB 1.095 7 residues pruned to eliminate duplicates Z: 7 3.619 1.706 -0.046 0.292 0.833 0.500 N 1.375 7 residues pruned to eliminate duplicates Z: 11 4.992 1.742 0.242 0.381 0.600 0.300 CB 1.379 8 residues pruned to eliminate duplicates Z: 7 9.059 1.745 0.325 0.611 1.000 0.667 O 1.440 Z: 8 6.158 1.489 0.489 0.763 0.857 0.714 CB 0.970 7 residues pruned to eliminate duplicates Z: 6 3.276 1.469 0.105 0.816 1.000 0.800 CB 0.686 6 residues pruned to eliminate duplicates Z: 7 6.810 1.763 0.155 0.637 0.833 0.667 N 1.441 7 residues pruned to eliminate duplicates Z: 8 4.831 1.535 0.160 0.705 0.714 0.571 N 1.192 8 residues pruned to eliminate duplicates Z: 10 5.804 1.581 0.077 0.715 0.889 0.556 CB 1.052 9 residues pruned to eliminate duplicates 103 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 14 D: 8 E: 12 F: 21 G: 15 H: 11 I: 9 CC for partial structure against native data = 13.66 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.444, Connect. = 0.626 for dens.mod. cycle 1 = 0.300, Contrast = 0.513, Connect. = 0.656 for dens.mod. cycle 2 = 0.300, Contrast = 0.584, Connect. = 0.692 for dens.mod. cycle 3 = 0.300, Contrast = 0.599, Connect. = 0.701 for dens.mod. cycle 4 = 0.300, Contrast = 0.608, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.611, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.614, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.615, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.616, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.617, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 973 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 173 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.861 1.584 0.531 0.754 1.000 0.800 CB 0.862 B: 8 5.533 1.633 0.205 0.616 0.857 0.286 CB 1.112 C: 7 10.565 1.872 0.424 0.853 1.000 0.833 CB 1.197 D: 10 5.624 1.757 0.278 0.249 0.889 0.222 N 1.254 E: 8 4.597 1.637 0.441 0.362 0.857 0.429 CB 0.997 F: 7 5.053 1.863 -0.165 0.523 0.833 0.667 N 1.555 G: 7 2.972 1.495 0.081 0.244 1.000 0.667 CB 1.009 H: 10 4.357 1.711 0.369 0.490 0.667 0.667 CB 0.939 I: 7 2.656 1.661 0.031 0.378 0.833 0.500 CB 0.865 7 1.443 1.406 0.140 0.083 0.833 0.500 N 0.756 ? J: 7 2.174 1.528 0.608 0.515 0.333 0.333 O 1.068 K: 6 3.441 1.617 -0.157 0.539 1.000 0.600 CB 1.086 L: 11 3.913 1.666 0.201 0.340 0.600 0.400 CB 1.227 M: 7 8.202 1.843 0.527 0.845 0.833 0.667 CB 1.062 N: 11 7.444 1.682 0.492 0.437 0.800 0.400 N 1.252 O: 7 3.529 1.426 0.480 0.779 0.667 0.667 N 0.801 7 residues pruned to eliminate duplicates P: 9 5.690 1.714 0.246 0.445 0.750 0.625 CB 1.328 6 1.226 1.197 0.328 0.467 0.400 0.400 CB 0.892 ? Q: 6 6.117 1.606 0.409 0.540 0.800 0.400 CB 1.452 6 residues pruned to eliminate duplicates R: 8 5.787 1.835 0.016 0.382 0.857 0.429 O 1.551 6 residues pruned to eliminate duplicates S: 8 8.562 1.847 0.352 0.756 0.714 0.571 O 1.445 7 residues pruned to eliminate duplicates T: 7 4.643 1.860 0.456 0.237 0.667 0.333 CB 1.424 U: 7 4.808 1.455 0.749 0.476 0.833 0.667 N 0.949 V: 7 5.618 1.725 0.296 0.454 0.833 0.500 N 1.291 5 residues pruned to eliminate duplicates W: 7 8.881 1.547 0.492 0.867 1.000 1.000 CB 1.149 X: 8 2.216 1.615 0.014 0.455 0.571 0.571 CB 0.937 Y: 9 4.996 1.472 0.393 0.419 0.875 0.500 CB 1.071 Z: 9 2.945 1.532 0.176 0.397 0.875 0.375 CB 0.736 Z: 13 3.500 1.605 0.149 0.232 0.833 0.333 CB 0.897 Z: 8 2.820 1.759 -0.105 0.260 0.714 0.571 O 1.248 8 residues pruned to eliminate duplicates Z: 8 4.486 1.788 0.178 0.320 0.714 0.429 N 1.375 6 residues pruned to eliminate duplicates Z: 6 3.452 1.366 0.840 0.439 0.600 0.600 CB 1.091 Z: 6 7.512 1.782 0.234 0.516 1.000 0.600 CB 1.504 6 residues pruned to eliminate duplicates Z: 6 2.847 1.068 0.956 0.430 1.000 0.400 N 0.656 Z: 6 2.707 1.493 0.195 0.298 0.800 0.400 N 1.062 Using tripeptides from previous cycle as seeds Z: 6 4.173 1.317 0.869 0.350 1.000 0.600 CB 0.892 Z: 8 5.623 1.353 0.665 0.440 1.000 0.571 CB 1.004 6 residues pruned to eliminate duplicates Z: 6 3.091 1.600 -0.026 0.374 1.000 0.800 N 1.014 Z: 6 3.711 1.331 0.461 0.391 1.000 0.600 N 0.959 6 residues pruned to eliminate duplicates Z: 10 5.843 1.463 0.389 0.516 0.889 0.556 CB 1.062 Z: 6 3.770 1.632 -0.020 0.745 0.800 0.600 CB 1.058 6 residues pruned to eliminate duplicates Z: 13 6.265 1.846 0.350 0.388 0.750 0.500 CB 1.090 34 residues pruned to eliminate duplicates Z: 8 11.149 1.899 0.355 0.793 0.857 0.714 CB 1.477 7 residues pruned to eliminate duplicates Z: 9 16.546 1.854 0.888 0.764 1.000 0.625 CB 1.321 8 residues pruned to eliminate duplicates Z: 9 12.036 1.853 0.296 0.837 0.875 0.750 CB 1.515 9 residues pruned to eliminate duplicates Z: 13 6.769 1.731 0.404 0.410 0.667 0.417 CB 1.325 13 residues pruned to eliminate duplicates Z: 8 5.531 1.943 0.259 0.486 0.714 0.714 CB 1.214 8 residues pruned to eliminate duplicates Z: 8 5.856 1.853 -0.030 0.612 0.857 0.714 N 1.291 8 residues pruned to eliminate duplicates Z: 8 5.828 1.766 0.234 0.697 0.857 0.286 N 0.985 Z: 7 6.605 1.845 0.437 0.693 0.833 0.667 N 1.023 7 residues pruned to eliminate duplicates Z: 10 4.146 1.790 0.003 0.409 0.667 0.222 N 1.271 10 residues pruned to eliminate duplicates Z: 11 6.877 1.773 0.352 0.636 0.800 0.600 N 0.998 14 residues pruned to eliminate duplicates Z: 10 6.005 1.789 0.413 0.583 0.778 0.556 CB 0.940 10 residues pruned to eliminate duplicates Z: 8 5.203 1.744 0.652 0.577 0.857 0.714 CB 0.740 8 residues pruned to eliminate duplicates Z: 6 5.575 1.871 0.092 0.765 1.000 0.600 CB 0.965 7 residues pruned to eliminate duplicates Z: 7 6.993 1.850 0.159 0.796 1.000 0.833 CB 1.027 7 residues pruned to eliminate duplicates 6 1.003 1.465 0.273 0.260 0.600 0.200 CB 0.527 ? Z: 9 4.939 1.759 0.196 0.319 0.875 0.500 CB 1.159 Z: 6 4.232 1.835 0.148 0.386 0.800 0.600 CB 1.267 Z: 18 8.172 1.874 0.053 0.432 0.941 0.706 CB 1.145 15 residues pruned to eliminate duplicates Z: 7 7.322 1.970 0.167 0.717 1.000 1.000 CB 1.069 8 residues pruned to eliminate duplicates Z: 10 3.860 1.813 0.195 0.402 0.556 0.333 CB 1.185 10 residues pruned to eliminate duplicates Z: 20 8.424 1.775 0.072 0.461 0.947 0.632 CB 1.116 20 residues pruned to eliminate duplicates Z: 11 7.169 1.792 0.160 0.399 0.900 0.500 CB 1.348 9 residues pruned to eliminate duplicates Z: 7 8.400 1.961 0.139 0.661 1.000 1.000 CB 1.322 Z: 14 5.766 1.816 0.158 0.258 0.769 0.385 CB 1.305 11 residues pruned to eliminate duplicates Z: 11 5.306 1.656 0.322 0.321 0.700 0.200 N 1.335 9 residues pruned to eliminate duplicates Z: 21 7.428 1.798 0.149 0.308 0.800 0.300 CB 1.245 33 residues pruned to eliminate duplicates Z: 9 3.416 1.731 -0.015 0.474 0.625 0.125 CB 1.164 Z: 7 12.131 1.618 0.761 0.856 1.000 0.667 N 1.282 7 residues pruned to eliminate duplicates Z: 9 7.899 1.545 0.247 0.792 1.000 0.750 CB 1.122 8 residues pruned to eliminate duplicates Z: 8 8.624 1.595 0.397 0.838 0.857 0.571 N 1.276 8 residues pruned to eliminate duplicates Z: 12 6.985 1.542 0.715 0.455 0.818 0.545 N 1.019 12 residues pruned to eliminate duplicates Z: 10 7.686 1.640 0.336 0.726 0.778 0.667 N 1.226 10 residues pruned to eliminate duplicates Z: 11 8.596 1.716 0.320 0.741 0.800 0.600 CB 1.208 6 residues pruned to eliminate duplicates Z: 13 11.312 1.653 0.428 0.875 0.917 0.750 CB 1.098 13 residues pruned to eliminate duplicates Z: 15 13.860 1.664 0.609 0.828 0.929 0.643 CB 1.123 13 residues pruned to eliminate duplicates Z: 8 9.441 1.635 0.600 0.881 1.000 0.714 CB 0.988 8 residues pruned to eliminate duplicates Z: 6 3.077 1.641 0.226 0.495 0.800 0.800 CB 0.859 4 residues pruned to eliminate duplicates Z: 7 3.112 1.213 0.465 0.686 0.833 0.500 N 0.723 4 residues pruned to eliminate duplicates Z: 6 4.860 1.571 0.350 0.323 1.000 0.600 CA 1.245 6 residues pruned to eliminate duplicates Z: 10 7.332 1.769 0.164 0.339 1.000 0.444 N 1.415 8 residues pruned to eliminate duplicates Z: 7 2.900 1.432 0.320 0.411 0.667 0.333 N 1.031 7 residues pruned to eliminate duplicates Z: 10 10.197 1.810 0.330 0.441 1.000 0.556 CB 1.500 10 residues pruned to eliminate duplicates Z: 7 7.848 1.659 0.293 0.598 1.000 0.833 N 1.360 7 residues pruned to eliminate duplicates Z: 12 6.084 1.796 0.173 0.283 0.727 0.455 CB 1.530 12 residues pruned to eliminate duplicates Z: 9 5.870 1.815 0.057 0.349 0.875 0.500 CB 1.456 9 residues pruned to eliminate duplicates Z: 11 8.286 1.787 0.412 0.386 0.800 0.400 CB 1.465 11 residues pruned to eliminate duplicates Z: 6 6.298 1.939 -0.032 0.707 0.800 0.600 N 1.553 Z: 9 9.053 1.558 0.206 0.778 1.000 0.625 CB 1.333 6 residues pruned to eliminate duplicates Z: 7 7.689 1.546 0.214 0.805 1.000 0.667 CB 1.282 9 residues pruned to eliminate duplicates Z: 7 7.100 1.634 0.165 0.877 0.833 0.833 CB 1.328 7 residues pruned to eliminate duplicates Z: 8 5.831 1.430 0.114 0.821 1.000 0.857 O 1.047 6 residues pruned to eliminate duplicates 116 residues left after pruning, divided into chains as follows: A: 10 B: 10 C: 6 D: 7 E: 13 F: 9 G: 12 H: 9 I: 17 J: 14 K: 9 CC for partial structure against native data = 14.23 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.438, Connect. = 0.631 for dens.mod. cycle 1 = 0.300, Contrast = 0.508, Connect. = 0.655 for dens.mod. cycle 2 = 0.300, Contrast = 0.584, Connect. = 0.692 for dens.mod. cycle 3 = 0.300, Contrast = 0.600, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.610, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.615, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.618, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.620, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.622, Connect. = 0.718 for dens.mod. cycle 9 = 0.300, Contrast = 0.623, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 963 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 182 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 4.607 1.957 0.416 0.394 0.714 0.714 CB 0.984 B: 10 14.391 1.953 0.281 0.877 1.000 0.889 CB 1.392 C: 6 9.962 1.862 0.459 0.762 1.000 0.800 CB 1.299 6 residues pruned to eliminate duplicates D: 7 7.690 1.838 0.313 0.695 0.833 0.667 CB 1.306 E: 6 9.730 1.891 0.343 0.800 1.000 0.800 CB 1.319 7 residues pruned to eliminate duplicates F: 7 4.175 1.965 -0.012 0.349 0.667 0.500 CB 1.551 7 residues pruned to eliminate duplicates G: 7 6.442 1.693 0.150 0.815 0.833 0.833 CB 1.233 H: 10 9.005 1.801 0.521 0.784 0.667 0.667 CB 1.280 I: 7 7.095 1.990 0.309 0.443 0.833 0.667 CB 1.414 8 residues pruned to eliminate duplicates J: 6 3.494 1.061 0.853 0.475 1.000 0.400 C 0.815 K: 8 3.590 1.835 0.116 0.234 0.714 0.286 CB 1.264 7 residues pruned to eliminate duplicates L: 10 7.998 1.798 0.394 0.529 0.889 0.667 N 1.164 5 residues pruned to eliminate duplicates M: 6 7.822 1.777 0.242 0.869 0.800 0.400 CB 1.448 N: 8 10.082 1.841 0.125 0.748 1.000 0.857 O 1.475 O: 8 9.571 1.651 0.591 0.789 1.000 0.857 O 1.069 8 residues pruned to eliminate duplicates P: 8 8.594 1.934 0.419 0.830 0.857 0.571 CB 1.038 8 residues pruned to eliminate duplicates Q: 8 9.622 1.731 0.480 0.801 0.857 0.286 O 1.273 R: 7 6.942 1.793 0.142 0.504 1.000 0.500 CB 1.379 S: 8 6.588 1.774 0.408 0.714 0.857 0.714 CB 0.958 7 residues pruned to eliminate duplicates T: 8 3.881 1.505 0.183 0.309 0.857 0.714 O 1.187 U: 7 5.355 1.523 0.173 0.857 0.833 0.833 CB 1.082 V: 7 4.358 1.330 0.759 0.848 0.667 0.500 CB 0.847 7 residues pruned to eliminate duplicates W: 6 7.940 1.786 0.555 0.676 1.000 0.400 CB 1.086 X: 6 4.928 1.599 0.379 0.878 1.000 0.800 CB 0.726 6 residues pruned to eliminate duplicates Y: 6 2.157 1.153 0.611 0.341 0.600 0.600 C 1.029 Z: 7 3.331 1.505 0.205 0.389 0.833 0.500 O 1.012 Z: 6 3.763 1.475 0.584 0.453 0.600 0.600 O 1.260 Z: 7 5.585 1.643 0.301 0.475 1.000 0.333 CB 1.094 6 residues pruned to eliminate duplicates Z: 8 6.411 1.898 0.202 0.401 0.714 0.429 CB 1.650 Z: 12 5.125 1.699 0.767 0.227 0.545 0.364 CB 1.299 6 residues pruned to eliminate duplicates Z: 8 6.757 1.762 0.461 0.697 0.714 0.571 N 1.160 8 residues pruned to eliminate duplicates Z: 7 3.068 1.955 0.038 0.312 0.833 0.667 CB 0.912 Z: 8 3.124 1.855 0.439 0.209 0.429 0.429 N 1.455 Z: 8 6.265 1.673 0.108 0.575 1.000 0.571 CB 1.189 8 residues pruned to eliminate duplicates Z: 12 3.344 1.371 0.361 0.282 0.818 0.455 CB 0.844 Z: 8 3.124 1.731 0.171 0.192 0.714 0.429 CB 1.178 8 residues pruned to eliminate duplicates Z: 9 3.409 1.517 0.380 0.655 0.875 0.625 CB 0.569 9 residues pruned to eliminate duplicates Z: 6 5.808 1.688 0.486 0.780 0.800 0.400 CB 1.011 Z: 7 3.240 1.560 -0.024 0.475 1.000 0.667 CB 0.890 Z: 6 2.414 1.484 0.102 0.443 0.800 0.400 CB 0.874 Z: 7 2.911 1.312 0.240 0.448 0.833 0.500 N 0.925 Z: 8 5.202 1.661 0.398 0.787 0.857 0.714 CB 0.767 8 residues pruned to eliminate duplicates Z: 6 2.013 1.367 0.066 0.282 0.800 0.800 CB 0.986 7 1.914 1.377 0.042 0.270 0.833 0.333 CB 0.849 ? Z: 8 7.171 1.561 0.204 0.671 1.000 0.857 N 1.232 Z: 8 5.840 1.619 0.388 0.718 0.571 0.286 O 1.411 8 residues pruned to eliminate duplicates Z: 11 10.853 1.752 0.407 0.790 0.900 0.900 CB 1.199 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 5.151 1.835 0.368 0.234 0.700 0.200 N 1.263 11 residues pruned to eliminate duplicates Z: 6 4.802 1.961 0.652 0.419 0.600 0.400 N 1.202 Z: 7 4.348 1.835 0.166 0.384 0.833 0.333 O 1.127 7 residues pruned to eliminate duplicates Z: 8 9.094 1.948 0.430 0.612 0.857 0.571 N 1.294 8 residues pruned to eliminate duplicates Z: 9 7.774 1.898 0.205 0.587 0.875 0.375 N 1.263 9 residues pruned to eliminate duplicates Z: 10 8.973 1.933 0.247 0.487 0.889 0.333 N 1.414 11 residues pruned to eliminate duplicates Z: 6 5.562 1.540 0.541 0.425 1.000 0.800 N 1.134 Z: 7 4.266 1.672 0.103 0.388 0.833 0.667 N 1.277 Z: 8 4.001 1.599 -0.144 0.673 1.000 0.571 CB 0.943 Z: 7 4.071 1.377 0.260 0.516 1.000 0.333 CB 0.943 7 residues pruned to eliminate duplicates Z: 6 5.428 1.695 0.163 0.781 1.000 0.400 CB 0.961 7 residues pruned to eliminate duplicates Z: 6 3.222 1.682 0.094 0.636 0.600 0.400 CB 1.149 6 residues pruned to eliminate duplicates Z: 6 5.884 1.770 0.481 0.475 0.800 0.400 N 1.287 6 residues pruned to eliminate duplicates Z: 11 8.355 1.804 0.280 0.583 0.900 0.400 CB 1.174 8 residues pruned to eliminate duplicates Z: 9 15.521 1.835 0.729 0.867 1.000 0.750 CB 1.266 11 residues pruned to eliminate duplicates Z: 8 9.938 1.904 0.347 0.833 1.000 0.714 CB 1.099 8 residues pruned to eliminate duplicates Z: 7 3.769 1.894 0.080 0.567 0.667 0.667 CB 1.058 7 residues pruned to eliminate duplicates Z: 9 9.090 1.886 0.420 0.667 0.875 0.750 CB 1.176 9 residues pruned to eliminate duplicates Z: 7 6.747 1.850 0.287 0.550 0.833 0.500 CB 1.322 7 residues pruned to eliminate duplicates Z: 8 8.265 1.841 0.465 0.833 1.000 0.857 CB 0.869 8 residues pruned to eliminate duplicates Z: 6 2.929 1.849 0.262 0.627 0.600 0.600 CB 0.830 6 residues pruned to eliminate duplicates Z: 7 5.017 1.812 0.347 0.613 0.833 0.500 CB 0.904 7 residues pruned to eliminate duplicates Z: 9 6.815 1.866 0.219 0.753 0.875 0.625 CB 0.966 9 residues pruned to eliminate duplicates Z: 12 8.179 1.799 0.355 0.755 0.818 0.455 CB 0.985 12 residues pruned to eliminate duplicates Z: 10 5.665 1.759 0.381 0.688 0.778 0.556 CB 0.841 10 residues pruned to eliminate duplicates Z: 14 7.184 1.789 0.559 0.497 0.769 0.538 CB 0.931 14 residues pruned to eliminate duplicates Z: 10 5.090 1.807 0.469 0.545 0.667 0.444 CB 0.917 10 residues pruned to eliminate duplicates Z: 12 6.331 1.671 0.460 0.724 0.727 0.545 CB 0.879 12 residues pruned to eliminate duplicates Z: 9 7.157 1.973 0.302 0.770 0.875 0.625 CB 0.886 9 residues pruned to eliminate duplicates Z: 7 6.586 1.911 0.057 0.509 1.000 0.500 CB 1.320 Z: 6 4.728 1.962 -0.285 0.840 1.000 1.000 CB 1.126 6 residues pruned to eliminate duplicates Z: 6 5.840 1.957 -0.028 0.608 1.000 1.000 CB 1.239 6 residues pruned to eliminate duplicates Z: 11 5.487 1.725 0.042 0.482 1.000 0.800 N 0.983 15 residues pruned to eliminate duplicates Z: 6 5.546 1.908 -0.288 0.812 1.000 1.000 CB 1.391 6 residues pruned to eliminate duplicates Z: 12 6.479 1.773 -0.021 0.404 1.000 0.636 N 1.245 10 residues pruned to eliminate duplicates Z: 7 7.675 1.573 0.777 0.424 1.000 0.500 N 1.213 7 residues pruned to eliminate duplicates Z: 8 12.017 1.658 0.747 0.883 1.000 0.714 N 1.135 12 residues pruned to eliminate duplicates Z: 9 7.678 1.445 0.707 0.824 0.875 0.750 N 0.950 9 residues pruned to eliminate duplicates Z: 13 12.575 1.577 0.861 0.746 0.833 0.250 CB 1.191 11 residues pruned to eliminate duplicates Z: 8 7.690 1.619 0.402 0.737 0.857 0.571 N 1.208 8 residues pruned to eliminate duplicates Z: 7 4.820 1.614 0.248 0.717 1.000 0.667 CB 0.803 7 residues pruned to eliminate duplicates Z: 11 6.823 1.660 0.377 0.646 0.700 0.400 N 1.176 11 residues pruned to eliminate duplicates Z: 6 3.834 1.760 0.437 0.663 0.600 0.400 N 0.971 6 residues pruned to eliminate duplicates Z: 7 3.393 1.688 0.119 0.545 0.833 0.167 N 0.842 7 residues pruned to eliminate duplicates Z: 18 11.132 1.639 0.630 0.573 0.765 0.294 CB 1.231 16 residues pruned to eliminate duplicates Z: 16 13.350 1.577 0.628 0.876 0.933 0.733 CB 1.045 16 residues pruned to eliminate duplicates Z: 9 5.426 1.693 0.262 0.661 0.875 0.875 CB 0.884 7 residues pruned to eliminate duplicates Z: 10 7.380 1.658 0.254 0.682 0.889 0.778 CB 1.127 9 residues pruned to eliminate duplicates Z: 17 9.916 1.636 0.345 0.758 0.875 0.750 CB 1.023 17 residues pruned to eliminate duplicates Z: 13 3.529 1.611 0.687 0.239 0.667 0.167 N 0.761 13 residues pruned to eliminate duplicates Z: 6 5.000 1.515 0.340 0.717 1.000 0.600 CB 0.905 Z: 6 4.524 1.274 0.344 0.756 1.000 0.600 O 0.941 5 residues pruned to eliminate duplicates Z: 7 4.052 1.303 0.443 0.546 0.833 0.500 N 1.009 7 residues pruned to eliminate duplicates Z: 10 4.702 1.715 0.117 0.280 0.889 0.333 CB 1.180 8 residues pruned to eliminate duplicates Z: 11 3.554 1.577 -0.043 0.467 1.000 0.700 CB 0.771 11 residues pruned to eliminate duplicates Z: 9 5.206 1.718 0.079 0.392 0.875 0.250 CB 1.272 9 residues pruned to eliminate duplicates Z: 9 7.325 1.840 0.083 0.428 1.000 0.625 CB 1.401 6 residues pruned to eliminate duplicates Z: 8 9.103 1.608 0.594 0.540 1.000 0.429 O 1.290 8 residues pruned to eliminate duplicates Z: 6 4.914 1.484 0.730 0.287 1.000 0.600 O 1.088 6 residues pruned to eliminate duplicates Z: 12 5.942 1.678 0.270 0.299 0.818 0.364 CB 1.287 12 residues pruned to eliminate duplicates Z: 10 8.356 1.862 0.327 0.377 0.889 0.556 CB 1.446 10 residues pruned to eliminate duplicates Z: 7 6.488 1.778 -0.006 0.570 1.000 0.667 N 1.400 Z: 9 6.350 1.381 0.199 0.846 1.000 0.875 CB 1.007 7 residues pruned to eliminate duplicates Z: 9 5.188 1.428 0.065 0.780 0.875 0.625 O 1.077 9 residues pruned to eliminate duplicates Z: 8 5.828 1.466 0.299 0.882 1.000 0.857 CB 0.838 8 residues pruned to eliminate duplicates 105 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 6 D: 10 E: 6 F: 7 G: 9 H: 9 I: 18 J: 13 K: 9 CC for partial structure against native data = 14.62 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.448, Connect. = 0.629 for dens.mod. cycle 1 = 0.300, Contrast = 0.518, Connect. = 0.658 for dens.mod. cycle 2 = 0.300, Contrast = 0.591, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.606, Connect. = 0.703 for dens.mod. cycle 4 = 0.300, Contrast = 0.615, Connect. = 0.708 for dens.mod. cycle 5 = 0.300, Contrast = 0.619, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.622, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.622, Connect. = 0.717 for dens.mod. cycle 8 = 0.300, Contrast = 0.622, Connect. = 0.719 for dens.mod. cycle 9 = 0.300, Contrast = 0.622, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 992 peaks > 0.5 sigma used to seed fragment search Space for about 473 unique residues taking solvent into account 185 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 5.080 1.561 0.552 0.296 0.692 0.462 CB 1.055 B: 8 5.678 1.875 0.314 0.698 1.000 0.429 CB 0.727 C: 7 4.053 1.551 0.425 0.503 0.833 0.667 CB 0.896 D: 7 4.778 1.844 0.105 0.454 0.833 0.500 N 1.203 E: 10 3.158 1.775 0.535 0.146 0.556 0.333 CB 1.077 F: 9 4.705 1.658 0.335 0.215 0.875 0.500 CB 1.202 G: 9 10.821 1.827 0.215 0.786 1.000 0.875 CB 1.339 H: 7 4.729 1.745 0.247 0.424 0.833 0.500 CB 1.152 I: 13 9.922 1.745 0.602 0.491 0.833 0.417 N 1.242 J: 10 5.634 1.678 0.294 0.463 0.778 0.444 CB 1.155 7 residues pruned to eliminate duplicates K: 8 4.206 1.641 -0.267 0.804 1.000 0.857 N 1.014 L: 9 11.129 1.852 0.649 0.869 0.875 0.875 CB 1.076 8 residues pruned to eliminate duplicates M: 7 6.931 1.583 0.456 0.742 1.000 0.833 N 0.989 N: 11 14.763 1.933 0.530 0.881 1.000 0.800 CB 1.143 O: 6 7.021 1.771 0.241 0.824 0.800 0.800 CB 1.349 P: 7 2.282 1.439 -0.185 0.545 1.000 0.500 CB 0.760 Q: 6 5.276 1.632 0.378 0.854 1.000 0.800 CB 0.775 6 residues pruned to eliminate duplicates R: 11 7.670 1.629 0.346 0.735 0.800 0.800 CB 1.119 7 residues pruned to eliminate duplicates S: 7 7.800 1.546 0.342 0.890 1.000 0.500 CB 1.104 7 residues pruned to eliminate duplicates T: 7 4.071 1.561 0.446 0.292 0.833 0.333 N 1.116 7 residues pruned to eliminate duplicates U: 10 3.816 1.541 0.091 0.353 0.778 0.444 CB 1.140 V: 10 6.843 1.740 0.141 0.403 0.889 0.222 N 1.432 8 residues pruned to eliminate duplicates W: 12 5.921 1.757 0.112 0.630 0.818 0.727 CB 0.988 X: 9 6.713 1.815 0.203 0.800 0.875 0.750 CB 0.956 11 residues pruned to eliminate duplicates Y: 12 3.388 1.388 0.429 0.231 0.727 0.182 N 0.968 Z: 9 3.937 1.507 0.199 0.605 0.750 0.500 CB 0.930 9 residues pruned to eliminate duplicates Z: 6 2.259 1.349 0.607 0.237 0.800 0.600 CB 0.791 Z: 6 3.824 1.432 0.265 0.404 1.000 0.400 CB 1.044 Z: 7 7.145 1.818 0.135 0.574 1.000 0.833 N 1.317 10 residues pruned to eliminate duplicates Z: 12 3.732 1.759 -0.081 0.274 0.727 0.273 CB 1.237 7 residues pruned to eliminate duplicates Z: 7 11.657 1.851 0.335 0.849 1.000 0.667 CB 1.428 6 residues pruned to eliminate duplicates 6 1.561 1.060 0.236 0.400 0.800 0.600 N 0.740 ? Z: 13 4.465 1.559 0.252 0.334 0.833 0.417 N 0.951 Z: 9 3.476 1.516 0.207 0.421 0.625 0.250 CB 1.166 9 residues pruned to eliminate duplicates 7 1.827 1.252 0.266 0.083 0.833 0.333 CB 0.968 ? Z: 6 4.286 1.325 0.686 0.412 0.800 0.400 N 1.176 Z: 6 2.035 1.831 0.067 0.100 0.600 0.400 CB 1.294 7 1.939 1.159 0.531 0.229 0.833 0.500 N 0.734 ? Using tripeptides from previous cycle as seeds Z: 7 11.523 2.000 0.302 0.800 1.000 0.833 CB 1.389 16 residues pruned to eliminate duplicates Z: 10 8.133 1.793 0.303 0.516 0.778 0.444 CB 1.468 10 residues pruned to eliminate duplicates Z: 9 6.637 1.907 0.373 0.531 0.750 0.625 CB 1.159 9 residues pruned to eliminate duplicates Z: 13 10.233 1.883 0.329 0.535 0.833 0.667 CB 1.368 13 residues pruned to eliminate duplicates Z: 10 12.204 1.916 0.222 0.725 0.889 0.778 CB 1.596 10 residues pruned to eliminate duplicates Z: 10 12.648 1.935 0.321 0.791 1.000 0.778 CB 1.278 23 residues pruned to eliminate duplicates Z: 16 7.809 1.701 0.216 0.538 0.867 0.467 CB 1.084 16 residues pruned to eliminate duplicates Z: 13 8.790 1.711 0.410 0.631 1.000 0.500 CB 0.930 13 residues pruned to eliminate duplicates Z: 12 3.900 1.742 0.307 0.223 0.545 0.364 CB 1.310 8 residues pruned to eliminate duplicates Z: 7 6.049 1.630 0.258 0.561 0.833 0.000 O 1.362 13 residues pruned to eliminate duplicates Z: 8 3.286 1.911 0.801 0.213 0.429 0.143 CB 1.181 8 residues pruned to eliminate duplicates Z: 7 4.325 2.036 0.525 0.223 0.500 0.333 CB 1.574 Z: 6 3.220 1.579 0.871 0.206 0.600 0.600 CB 1.150 5 residues pruned to eliminate duplicates Z: 7 10.085 1.965 0.186 0.745 0.833 0.500 CB 1.703 6 residues pruned to eliminate duplicates Z: 6 9.609 1.816 0.255 0.748 1.000 0.600 CB 1.511 6 residues pruned to eliminate duplicates Z: 13 8.244 1.652 0.456 0.504 0.833 0.417 N 1.183 13 residues pruned to eliminate duplicates Z: 11 8.726 1.894 0.557 0.402 0.700 0.200 CB 1.481 11 residues pruned to eliminate duplicates Z: 9 9.178 1.874 0.312 0.584 0.875 0.375 N 1.392 9 residues pruned to eliminate duplicates Z: 11 7.164 1.800 0.336 0.435 0.800 0.400 N 1.261 11 residues pruned to eliminate duplicates Z: 10 7.844 1.915 0.190 0.507 0.778 0.444 N 1.466 10 residues pruned to eliminate duplicates Z: 7 3.247 1.744 -0.165 0.363 1.000 0.667 N 1.054 Z: 8 4.313 1.386 0.271 0.512 1.000 0.571 N 0.915 7 residues pruned to eliminate duplicates Z: 8 6.805 1.458 0.349 0.726 1.000 0.429 N 1.067 Z: 6 2.615 1.488 -0.119 0.305 1.000 0.400 CB 1.108 6 residues pruned to eliminate duplicates Z: 6 2.603 1.541 -0.062 0.387 0.800 0.200 CB 1.136 6 residues pruned to eliminate duplicates Z: 7 5.084 1.505 0.067 0.531 1.000 0.500 O 1.254 7 residues pruned to eliminate duplicates Z: 12 7.704 1.942 0.267 0.413 0.818 0.636 CB 1.264 22 residues pruned to eliminate duplicates Z: 12 7.141 1.614 0.273 0.545 1.000 0.455 CB 1.002 12 residues pruned to eliminate duplicates Z: 9 11.550 1.840 0.355 0.693 1.000 0.875 CB 1.372 9 residues pruned to eliminate duplicates Z: 8 7.051 1.693 0.515 0.591 0.857 0.429 CB 1.111 8 residues pruned to eliminate duplicates Z: 7 4.408 1.817 -0.047 0.564 1.000 0.667 CB 0.977 7 residues pruned to eliminate duplicates Z: 9 4.355 1.719 0.054 0.417 0.875 0.500 CB 1.059 7 residues pruned to eliminate duplicates Z: 9 7.629 1.669 0.413 0.742 1.000 0.625 CB 0.921 10 residues pruned to eliminate duplicates Z: 9 4.368 1.493 0.293 0.612 0.875 0.500 CB 0.822 9 residues pruned to eliminate duplicates Z: 6 4.938 1.919 -0.153 0.485 1.000 0.800 N 1.379 5 residues pruned to eliminate duplicates Z: 6 6.099 1.947 -0.248 0.875 1.000 1.000 N 1.355 6 residues pruned to eliminate duplicates Z: 11 4.886 1.770 -0.175 0.482 0.900 0.700 CB 1.198 10 residues pruned to eliminate duplicates Z: 10 8.849 1.524 0.612 0.708 0.889 0.556 N 1.118 11 residues pruned to eliminate duplicates Z: 8 5.403 1.561 0.313 0.806 1.000 0.571 N 0.763 8 residues pruned to eliminate duplicates Z: 9 5.400 1.514 0.697 0.483 0.750 0.375 CB 1.007 9 residues pruned to eliminate duplicates Z: 7 4.775 1.665 0.344 0.689 0.833 0.333 CB 0.879 7 residues pruned to eliminate duplicates Z: 12 7.104 1.601 0.716 0.439 0.909 0.455 CB 0.912 9 residues pruned to eliminate duplicates Z: 13 7.649 1.640 0.447 0.572 0.750 0.417 CB 1.157 13 residues pruned to eliminate duplicates Z: 14 8.711 1.653 0.604 0.577 0.692 0.538 N 1.222 13 residues pruned to eliminate duplicates Z: 12 10.810 1.632 0.417 0.857 0.818 0.636 CB 1.270 14 residues pruned to eliminate duplicates Z: 13 11.689 1.690 0.435 0.764 0.917 0.750 CB 1.201 12 residues pruned to eliminate duplicates Z: 7 7.108 1.687 0.647 0.746 0.833 0.667 CB 1.005 5 residues pruned to eliminate duplicates Z: 16 11.237 1.658 0.556 0.805 0.867 0.533 CB 0.994 16 residues pruned to eliminate duplicates Z: 9 6.821 1.705 0.532 0.663 0.875 0.500 CB 0.907 7 residues pruned to eliminate duplicates Z: 9 7.411 1.760 0.462 0.657 0.875 0.625 CB 1.006 9 residues pruned to eliminate duplicates Z: 6 3.087 1.625 0.055 0.376 0.800 0.400 O 1.150 5 residues pruned to eliminate duplicates Z: 19 10.795 1.624 0.412 0.729 0.889 0.611 CB 1.016 18 residues pruned to eliminate duplicates Z: 6 4.396 1.646 0.436 0.425 0.800 0.400 O 1.123 6 residues pruned to eliminate duplicates Z: 6 3.403 1.627 -0.103 0.324 1.000 0.200 O 1.265 6 residues pruned to eliminate duplicates Z: 15 4.288 1.596 0.179 0.182 0.857 0.357 CB 1.042 14 residues pruned to eliminate duplicates Z: 8 3.367 1.713 0.069 0.189 0.857 0.571 CB 1.176 8 residues pruned to eliminate duplicates Z: 10 4.855 1.828 0.055 0.324 0.889 0.667 CB 1.147 10 residues pruned to eliminate duplicates Z: 12 7.270 1.734 0.164 0.323 1.000 0.455 CB 1.320 11 residues pruned to eliminate duplicates Z: 6 6.281 1.890 0.429 0.401 0.800 0.400 N 1.443 Z: 7 10.057 1.812 0.261 0.685 1.000 0.833 CA 1.515 17 residues pruned to eliminate duplicates Z: 6 5.648 1.677 0.217 0.871 1.000 0.800 CB 0.903 4 residues pruned to eliminate duplicates Z: 7 7.848 1.600 0.413 0.827 1.000 0.333 CB 1.068 7 residues pruned to eliminate duplicates Z: 6 6.902 1.742 0.297 0.824 1.000 0.600 CB 1.032 6 residues pruned to eliminate duplicates Z: 8 8.011 1.757 0.145 0.648 1.000 0.429 CB 1.311 8 residues pruned to eliminate duplicates 110 residues left after pruning, divided into chains as follows: A: 11 B: 13 C: 14 D: 8 E: 13 F: 10 G: 19 H: 7 I: 6 J: 9 CC for partial structure against native data = 14.12 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 1 used as input for final density modification = 0.300, Contrast = 0.440, Connect. = 0.624 for dens.mod. cycle 1 = 0.303, Contrast = 0.518, Connect. = 0.658 for dens.mod. cycle 2 = 0.303, Contrast = 0.596, Connect. = 0.697 for dens.mod. cycle 3 = 0.303, Contrast = 0.608, Connect. = 0.705 for dens.mod. cycle 4 = 0.303, Contrast = 0.618, Connect. = 0.711 for dens.mod. cycle 5 = 0.303, Contrast = 0.621, Connect. = 0.714 for dens.mod. cycle 6 = 0.303, Contrast = 0.625, Connect. = 0.717 for dens.mod. cycle 7 = 0.303, Contrast = 0.626, Connect. = 0.719 for dens.mod. cycle 8 = 0.303, Contrast = 0.627, Connect. = 0.720 for dens.mod. cycle 9 = 0.303, Contrast = 0.627, Connect. = 0.722 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 6.45 - 5.12 - 4.48 - 4.08 - 3.78 - 3.56 - 3.38 - 3.24 - 3.11 - 3.00 0.622 0.648 0.727 0.705 0.702 0.717 0.705 0.668 0.582 0.556 0.770 0.794 0.876 0.857 0.866 0.879 0.883 0.842 0.773 0.759 N 821 822 825 814 849 803 851 788 866 762 Estimated mean FOM = 0.663 Pseudo-free CC = 67.38 % Best trace (cycle 1 with CC 27.54%) was saved as ./1vjn-3.0-parrot-mrncs/1vjn-3.0-parrot-mrncs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.1 - Setup, data input and phasing 2.3 - FFTs and peak-searches 22.2 - Sphere of influence 0.5 - Rest of density modification 0.0 - Alpha-helix search 1223.5 - Tripeptide search 3534.8 - Chain tracing 0.0 - NCS analysis 8.9 - B-value refinement for trace 0.2 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 21:31:54 Total time: 4792.29 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 80.29 Used memory is bytes: 33599288