++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 01:50:20 on 15 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: ./1vrb-3.2-parrot-noncs/1vrb-3.2-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vrb-3.2-parrot-noncs/1vrb-3.2-parrot-noncs.ins Phases from ./1vrb-3.2-parrot-noncs/1vrb-3.2-parrot-noncs.phi Native data from ./1vrb-3.2-parrot-noncs/1vrb-3.2-parrot-noncs.hkl Listing output to ./1vrb-3.2-parrot-noncs/1vrb-3.2-parrot-noncs.lst Phases output to ./1vrb-3.2-parrot-noncs/1vrb-3.2-parrot-noncs.phs Poly-Ala trace output to ./1vrb-3.2-parrot-noncs/1vrb-3.2-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 23616 Reflections read from file ./1vrb-3.2-parrot-noncs/1vrb-3.2-parrot-noncs.phi 23616 Reflections read from file ./1vrb-3.2-parrot-noncs/1vrb-3.2-parrot-noncs.hkl 23616 Unique data, highest resolution = 3.200 Angstroms Anisotropic scaling: intensities multiplied by 0.005531h^2 -0.000225k^2 -0.000070l^2 +0.000000kl +0.000000hl +0.000000hk 371 Reflections with d > 3.400 and 0 in range 3.400 > d > 3.200 added Density sharpening factor set to 0.00 Fourier grid = 64 x 128 x 68 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 16 Extra Fourier layers will be generated <|E^2-1|> = 0.666 = 0.300, Contrast = 0.311, Connect. = 0.628 for dens.mod. cycle 1 = 0.300, Contrast = 0.389, Connect. = 0.662 for dens.mod. cycle 2 = 0.300, Contrast = 0.494, Connect. = 0.706 for dens.mod. cycle 3 = 0.300, Contrast = 0.521, Connect. = 0.717 for dens.mod. cycle 4 = 0.300, Contrast = 0.536, Connect. = 0.723 for dens.mod. cycle 5 = 0.300, Contrast = 0.546, Connect. = 0.728 for dens.mod. cycle 6 = 0.300, Contrast = 0.554, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.561, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.566, Connect. = 0.735 for dens.mod. cycle 9 = 0.300, Contrast = 0.571, Connect. = 0.737 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1786 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 615 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.379 1.735 0.051 0.452 0.833 0.333 N 1.519 B: 9 5.314 1.454 0.388 0.536 0.750 0.500 N 1.198 C: 6 5.012 1.688 0.120 0.620 1.000 0.600 N 1.059 D: 7 5.383 1.839 0.145 0.536 0.667 0.667 CB 1.511 E: 11 8.028 1.559 0.710 0.437 0.800 0.600 CB 1.270 F: 8 9.459 1.650 0.448 0.690 0.857 0.571 N 1.467 G: 7 5.078 1.689 0.260 0.273 0.833 0.333 N 1.512 H: 6 2.206 1.546 0.183 0.555 0.800 0.400 N 0.640 I: 7 5.538 1.565 0.340 0.590 0.833 0.667 CB 1.187 J: 10 7.485 1.489 0.404 0.620 1.000 0.667 CB 1.064 9 residues pruned to eliminate duplicates K: 10 4.640 1.474 0.120 0.316 0.889 0.667 N 1.292 L: 11 2.819 1.469 0.249 0.305 0.600 0.400 CB 1.006 M: 7 4.857 1.691 0.083 0.359 0.833 0.333 O 1.513 N: 6 3.254 1.655 0.120 0.619 0.800 0.400 N 0.877 6 residues pruned to eliminate duplicates O: 16 5.015 1.649 0.459 0.342 0.600 0.400 CB 1.066 11 residues pruned to eliminate duplicates P: 7 3.126 1.493 0.187 0.365 0.833 0.167 N 0.999 Q: 12 4.109 1.443 0.200 0.236 0.818 0.455 CB 1.189 R: 9 7.066 1.621 0.447 0.507 0.750 0.625 N 1.409 S: 7 3.748 1.510 -0.049 0.349 1.000 0.167 O 1.256 T: 7 3.434 1.411 0.032 0.450 0.833 0.333 CB 1.216 U: 10 5.056 1.428 0.285 0.559 0.778 0.444 CB 1.116 V: 7 3.928 1.573 -0.133 0.377 1.000 0.500 CB 1.341 W: 12 5.432 1.653 0.114 0.470 0.727 0.455 CB 1.261 X: 6 2.149 1.635 -0.062 0.298 0.600 0.600 N 1.309 Y: 7 3.173 1.358 0.300 0.526 0.833 0.667 N 0.858 Z: 9 5.525 1.668 0.139 0.572 0.875 0.625 CB 1.095 Z: 9 6.626 1.602 1.084 0.570 0.750 0.375 CB 0.875 Z: 9 5.410 1.573 0.315 0.481 0.750 0.375 N 1.257 9 residues pruned to eliminate duplicates Z: 10 7.458 1.656 0.366 0.418 0.889 0.444 CB 1.346 Z: 7 4.189 1.529 0.118 0.479 0.833 0.667 CB 1.226 Z: 8 8.251 1.550 0.508 0.721 1.000 0.714 N 1.092 Z: 6 2.824 1.437 0.280 0.834 0.800 0.600 O 0.643 Z: 7 4.858 1.508 0.382 0.389 0.833 0.333 N 1.285 Z: 6 4.226 1.622 -0.071 0.657 0.800 0.800 N 1.356 Z: 6 7.677 1.543 0.529 0.590 1.000 0.800 N 1.335 Z: 8 5.096 1.637 0.365 0.208 0.857 0.429 N 1.421 Z: 6 5.786 1.640 0.177 0.594 1.000 0.800 N 1.225 6 residues pruned to eliminate duplicates Z: 11 6.133 1.589 0.446 0.371 0.800 0.400 CB 1.211 Z: 6 3.451 1.637 0.191 0.445 0.600 0.400 O 1.396 Z: 6 4.211 1.487 0.060 0.480 1.000 0.800 N 1.219 Z: 9 3.848 1.591 -0.062 0.435 0.875 0.375 CB 1.114 Z: 8 4.611 1.664 0.388 0.303 0.714 0.286 N 1.317 Z: 6 3.475 1.767 0.203 0.296 0.600 0.400 N 1.530 Z: 9 5.488 1.552 0.317 0.652 0.750 0.375 CB 1.099 Z: 8 3.387 1.445 0.115 0.432 0.714 0.429 N 1.193 6 1.451 1.397 0.015 0.432 0.600 0.400 N 0.818 ? Z: 6 5.572 1.577 0.085 0.638 1.000 0.800 CB 1.279 Z: 8 5.630 1.593 0.563 0.295 0.857 0.286 N 1.254 6 residues pruned to eliminate duplicates Z: 6 4.855 1.629 0.255 0.444 0.800 0.400 N 1.406 Z: 8 4.964 1.506 0.171 0.469 0.857 0.429 N 1.281 Z: 6 2.477 1.532 0.320 0.251 0.800 0.800 CB 0.911 Z: 10 4.980 1.516 0.676 0.233 0.778 0.556 N 1.146 Z: 6 3.803 1.452 -0.004 0.607 0.800 0.600 N 1.329 Z: 6 4.482 1.517 0.169 0.469 1.000 0.600 C 1.167 Z: 8 3.835 1.443 0.240 0.379 0.857 0.571 CB 1.076 Z: 10 4.794 1.623 0.330 0.312 0.667 0.333 O 1.368 Z: 11 4.764 1.343 0.501 0.615 0.700 0.500 N 0.958 Z: 14 5.228 1.592 0.058 0.324 0.769 0.231 CB 1.357 Z: 11 5.410 1.598 0.315 0.752 0.800 0.600 O 0.813 6 1.346 1.463 0.014 0.297 0.600 0.600 CB 0.848 ? Z: 8 6.682 1.604 0.077 0.673 0.857 0.571 O 1.454 Z: 6 4.574 1.608 0.741 0.373 0.600 0.400 O 1.395 7 1.714 1.365 -0.029 0.288 0.667 0.500 CB 1.005 ? Z: 7 3.029 1.435 0.513 0.223 0.667 0.333 N 1.181 Z: 7 2.525 1.380 0.110 0.400 1.000 0.500 N 0.747 Z: 6 3.521 1.621 -0.095 0.372 1.000 0.800 CB 1.231 6 residues pruned to eliminate duplicates Z: 8 4.226 1.559 0.193 0.521 0.714 0.714 O 1.177 Z: 10 2.180 1.431 0.045 0.232 0.667 0.444 CB 0.995 Z: 6 3.475 1.601 0.210 0.407 0.800 0.400 N 1.106 Z: 12 8.044 1.649 0.481 0.499 0.727 0.364 CB 1.367 13 residues pruned to eliminate duplicates Z: 7 3.221 1.274 -0.017 0.683 1.000 0.500 CB 0.888 Z: 10 7.412 1.543 0.684 0.391 0.889 0.444 CB 1.200 Z: 7 6.554 1.598 0.335 0.754 0.833 0.833 O 1.200 6 residues pruned to eliminate duplicates Z: 8 5.740 1.568 0.416 0.500 0.857 0.857 CB 1.141 6 residues pruned to eliminate duplicates Z: 12 5.375 1.515 0.591 0.332 0.636 0.364 CB 1.269 Z: 6 2.825 1.703 -0.270 0.430 0.800 0.200 O 1.365 Z: 11 8.781 1.581 0.434 0.644 1.000 0.600 CB 1.071 9 residues pruned to eliminate duplicates Z: 8 3.627 1.581 -0.068 0.378 0.857 0.571 CB 1.235 4 residues pruned to eliminate duplicates Z: 8 4.138 1.536 -0.062 0.406 0.857 0.429 CB 1.397 Z: 9 6.965 1.471 0.318 0.686 1.000 0.375 CB 1.070 10 residues pruned to eliminate duplicates Z: 6 8.278 1.589 0.666 0.459 1.000 0.600 O 1.459 Z: 7 3.314 1.561 0.377 0.238 0.667 0.333 CB 1.279 Z: 8 2.755 1.621 0.003 0.334 0.571 0.143 N 1.343 Z: 8 3.252 1.620 0.129 0.418 0.571 0.429 N 1.280 Z: 17 4.388 1.516 0.345 0.280 0.562 0.312 N 1.226 6 residues pruned to eliminate duplicates Z: 11 3.708 1.663 -0.076 0.341 1.000 0.500 CB 0.908 Z: 8 6.300 1.588 0.262 0.564 0.857 0.857 CB 1.302 Z: 6 4.844 1.552 0.531 0.493 0.800 0.200 CB 1.149 Z: 7 4.285 1.582 -0.114 0.423 1.000 0.500 CB 1.352 Z: 10 5.293 1.536 0.375 0.457 0.667 0.444 CB 1.308 Z: 11 4.470 1.458 0.165 0.620 0.800 0.600 O 0.929 Z: 7 5.092 1.562 -0.065 0.741 1.000 1.000 CB 1.147 Z: 9 3.531 1.461 0.159 0.268 0.750 0.250 CB 1.280 Z: 6 3.186 1.367 0.523 0.539 0.600 0.400 N 1.098 3 residues pruned to eliminate duplicates Z: 11 6.443 1.616 0.278 0.515 0.900 0.500 CB 1.080 11 residues pruned to eliminate duplicates Z: 12 4.888 1.546 0.345 0.299 0.727 0.455 CB 1.220 Z: 6 2.492 1.623 0.093 0.261 0.600 0.600 CB 1.376 Z: 10 2.819 1.400 0.388 0.208 0.667 0.333 CB 1.024 Z: 7 4.453 1.531 0.452 0.419 0.667 0.333 CB 1.335 Z: 6 6.317 1.561 0.456 0.612 0.800 0.600 N 1.397 Z: 8 6.273 1.422 0.769 0.744 0.714 0.571 CB 1.061 Z: 6 3.586 1.520 0.230 0.322 0.800 0.200 O 1.304 Z: 7 2.537 1.539 0.043 0.312 0.667 0.333 N 1.192 Z: 8 5.352 1.590 0.608 0.476 0.714 0.571 CB 1.135 Z: 6 2.654 1.222 0.338 0.292 1.000 0.800 O 0.917 Z: 14 5.703 1.603 0.314 0.398 0.615 0.385 CB 1.359 6 1.005 1.340 0.128 0.128 0.600 0.200 N 0.790 ? Z: 6 2.831 1.518 0.956 0.291 0.600 0.600 CB 0.899 6 1.148 1.457 -0.202 0.125 1.000 0.400 CB 0.706 ? Z: 10 2.383 1.372 0.757 0.280 0.778 0.444 CB 0.543 Z: 6 9.146 1.665 0.512 0.642 1.000 0.800 CB 1.422 8 residues pruned to eliminate duplicates Z: 12 7.884 1.658 0.259 0.535 0.818 0.273 CB 1.345 7 residues pruned to eliminate duplicates Z: 11 3.191 1.524 0.373 0.183 0.600 0.300 CB 1.177 Z: 12 3.178 1.572 0.049 0.223 0.636 0.455 CB 1.263 12 residues pruned to eliminate duplicates Z: 6 3.782 1.322 0.418 0.468 1.000 0.600 N 0.932 Z: 10 4.398 1.577 0.056 0.607 1.000 0.778 CB 0.796 10 residues pruned to eliminate duplicates Z: 7 4.382 1.397 0.443 0.664 0.667 0.167 N 1.144 Z: 6 4.540 1.720 0.124 0.493 0.800 0.600 O 1.322 Z: 6 3.251 1.415 0.143 0.496 0.800 0.600 N 1.128 Z: 13 5.089 1.585 0.472 0.342 0.667 0.417 CB 1.121 Z: 21 8.005 1.556 0.368 0.455 0.700 0.400 CB 1.257 Z: 9 4.040 1.596 0.579 0.298 0.625 0.250 CB 1.135 Z: 9 7.343 1.683 0.158 0.646 0.875 0.875 CB 1.329 19 residues pruned to eliminate duplicates Z: 9 2.780 1.445 0.184 0.273 0.750 0.500 CB 0.991 9 residues pruned to eliminate duplicates Z: 7 4.415 1.592 -0.012 0.642 0.833 0.833 CB 1.203 Z: 6 3.866 1.515 0.340 0.429 0.800 0.400 O 1.146 Z: 12 6.157 1.451 0.577 0.384 0.727 0.364 N 1.262 12 residues pruned to eliminate duplicates Z: 6 6.214 1.742 0.527 0.424 0.800 0.600 N 1.414 Z: 6 2.081 1.459 -0.153 0.297 0.800 0.800 N 1.181 Z: 8 5.318 1.572 0.502 0.326 0.714 0.571 N 1.444 Z: 7 4.643 1.553 0.485 0.370 0.833 0.667 CB 1.133 6 residues pruned to eliminate duplicates Z: 9 4.927 1.565 0.259 0.325 0.750 0.250 N 1.430 Z: 14 7.256 1.524 0.201 0.538 0.846 0.615 CB 1.252 14 residues pruned to eliminate duplicates Z: 8 4.676 1.217 1.161 0.601 0.571 0.429 O 1.067 Z: 6 3.342 1.484 0.368 0.284 0.800 0.200 O 1.174 Z: 11 4.010 1.551 0.134 0.338 0.700 0.500 CB 1.230 Z: 12 3.315 1.491 0.027 0.308 0.727 0.364 CB 1.111 12 residues pruned to eliminate duplicates Z: 6 7.794 1.660 0.256 0.667 1.000 0.800 N 1.432 Z: 7 3.958 1.415 0.340 0.386 1.000 0.333 CB 0.963 7 residues pruned to eliminate duplicates Z: 6 2.799 1.590 0.274 0.251 0.600 0.400 CB 1.372 Z: 10 3.922 1.583 0.182 0.287 0.778 0.333 CB 1.142 Z: 8 6.026 1.678 0.259 0.457 0.857 0.714 O 1.314 Z: 6 6.739 1.589 0.176 0.730 1.000 0.800 CB 1.311 Z: 9 3.104 1.390 0.068 0.358 0.750 0.500 N 1.148 Z: 7 6.233 1.449 0.718 0.868 0.833 0.667 CB 0.897 Z: 9 4.713 1.318 0.461 0.634 0.875 0.750 O 0.872 Z: 9 3.325 1.712 0.243 0.319 0.500 0.125 O 1.350 Z: 7 4.858 1.493 0.252 0.535 1.000 0.500 CB 1.026 Z: 12 8.293 1.485 0.128 0.766 1.000 0.818 N 1.179 Z: 9 5.141 1.622 0.497 0.436 0.625 0.250 CB 1.279 Z: 7 2.839 1.505 0.203 0.234 0.833 0.167 CB 1.046 Z: 6 3.609 1.548 0.857 0.286 0.800 0.400 CB 0.893 Z: 6 5.169 1.500 0.334 0.488 1.000 0.800 CB 1.169 Z: 10 4.691 1.451 0.305 0.360 0.778 0.444 N 1.235 Z: 8 8.784 1.666 0.516 0.498 1.000 0.429 N 1.317 6 residues pruned to eliminate duplicates 6 1.396 1.200 0.712 0.122 0.600 0.200 O 0.814 ? Z: 7 6.949 1.584 0.056 0.678 1.000 0.667 N 1.439 Z: 12 8.324 1.388 0.397 0.776 0.818 0.727 O 1.240 8 residues pruned to eliminate duplicates Z: 7 2.839 1.345 0.326 0.245 1.000 0.333 O 0.873 Z: 10 5.519 1.480 0.116 0.523 0.889 0.333 CB 1.226 Z: 17 4.590 1.376 0.292 0.242 0.812 0.312 CB 1.071 Z: 12 5.740 1.622 0.225 0.332 0.818 0.364 CB 1.279 9 residues pruned to eliminate duplicates Z: 7 3.511 1.442 -0.247 0.668 1.000 0.833 CB 1.131 Z: 6 4.877 1.529 0.382 0.594 1.000 0.600 CB 0.944 Z: 12 4.269 1.483 0.170 0.287 0.818 0.364 N 1.152 Z: 12 4.033 1.502 0.122 0.339 0.818 0.273 CB 1.051 Z: 16 8.080 1.559 0.232 0.438 1.000 0.533 CB 1.158 6 residues pruned to eliminate duplicates Z: 14 5.314 1.593 0.363 0.406 0.538 0.154 O 1.391 6 residues pruned to eliminate duplicates Z: 9 4.126 1.564 0.113 0.596 0.875 0.375 CB 0.874 Z: 6 5.205 1.601 0.376 0.468 0.800 0.600 CB 1.365 Z: 8 3.854 1.532 -0.061 0.481 0.857 0.429 CB 1.204 Z: 7 3.584 1.597 0.191 0.453 0.833 0.667 CB 0.969 3 residues pruned to eliminate duplicates Z: 6 3.421 1.553 0.897 0.343 0.600 0.400 CB 1.026 Z: 7 2.929 1.406 0.322 0.374 0.667 0.167 CB 1.105 Z: 8 2.314 1.456 0.192 0.169 0.714 0.571 N 1.054 Z: 6 2.510 1.398 0.255 0.277 0.800 0.600 O 1.030 Z: 6 3.719 1.491 0.438 0.393 0.800 0.800 CB 1.086 Z: 10 4.312 1.478 0.153 0.509 0.778 0.222 CB 1.075 Z: 10 3.549 1.469 0.199 0.299 0.778 0.333 CB 1.080 Z: 6 6.071 1.526 0.181 0.792 1.000 0.800 CB 1.166 Z: 14 4.169 1.486 0.149 0.277 0.769 0.462 CB 1.133 Z: 8 2.233 1.384 -0.045 0.256 0.714 0.286 N 1.183 Z: 7 3.967 1.626 0.284 0.212 0.833 0.667 N 1.308 Z: 7 4.066 1.732 0.160 0.520 0.667 0.167 N 1.215 Z: 6 2.396 1.532 0.092 0.306 0.800 0.200 CB 0.993 Z: 8 3.884 1.481 0.502 0.279 0.714 0.571 N 1.185 6 1.533 1.354 -0.016 0.286 0.600 0.600 N 1.092 ? Z: 8 2.853 1.517 0.060 0.254 0.857 0.286 N 1.038 8 residues pruned to eliminate duplicates Z: 7 5.476 1.675 0.007 0.685 1.000 0.500 CB 1.119 Z: 8 3.391 1.539 0.484 0.313 0.571 0.429 N 1.207 Z: 12 3.571 1.454 0.395 0.394 0.545 0.273 N 1.089 12 residues pruned to eliminate duplicates Z: 6 2.624 1.371 0.183 0.382 0.800 0.400 CB 1.025 Z: 6 4.513 1.307 0.643 0.661 0.800 0.400 O 1.012 Z: 6 2.009 1.436 0.339 0.504 0.400 0.400 CB 1.165 Z: 10 5.304 1.378 0.139 0.631 0.889 0.778 N 1.121 Z: 9 3.324 1.446 0.232 0.393 0.750 0.375 CB 0.985 Z: 17 5.765 1.538 0.296 0.289 0.750 0.250 CB 1.222 12 residues pruned to eliminate duplicates Z: 13 16.268 1.635 0.662 0.884 1.000 1.000 CB 1.249 9 residues pruned to eliminate duplicates Z: 6 2.886 1.368 0.321 0.691 1.000 0.600 CB 0.600 Z: 9 6.405 1.554 0.200 0.434 1.000 0.500 CB 1.301 Z: 7 5.538 1.512 0.269 0.542 0.833 0.667 O 1.356 Z: 7 3.567 1.587 0.317 0.320 0.667 0.500 CB 1.275 5 residues pruned to eliminate duplicates 6 1.864 1.421 0.217 0.294 0.600 0.400 N 1.011 ? Z: 8 5.843 1.675 0.082 0.518 0.857 0.714 O 1.397 339 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 12 D: 6 E: 6 F: 8 G: 6 H: 9 I: 9 J: 9 K: 6 L: 17 M: 8 N: 6 O: 12 P: 6 Q: 6 R: 10 S: 8 T: 7 U: 6 V: 8 W: 7 X: 13 Y: 10 Z: 7 Z: 16 Z: 9 Z: 8 Z: 10 Z: 6 Z: 7 Z: 13 Z: 9 Z: 23 Z: 18 CC for partial structure against native data = 13.70 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.462, Connect. = 0.656 for dens.mod. cycle 1 = 0.300, Contrast = 0.546, Connect. = 0.670 for dens.mod. cycle 2 = 0.300, Contrast = 0.605, Connect. = 0.705 for dens.mod. cycle 3 = 0.300, Contrast = 0.616, Connect. = 0.713 for dens.mod. cycle 4 = 0.300, Contrast = 0.622, Connect. = 0.720 for dens.mod. cycle 5 = 0.300, Contrast = 0.625, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.627, Connect. = 0.729 for dens.mod. cycle 7 = 0.300, Contrast = 0.627, Connect. = 0.732 for dens.mod. cycle 8 = 0.300, Contrast = 0.626, Connect. = 0.733 for dens.mod. cycle 9 = 0.300, Contrast = 0.625, Connect. = 0.735 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1973 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 577 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.423 2.131 -0.025 0.548 0.800 0.600 CB 1.651 B: 11 8.201 1.876 0.199 0.453 0.800 0.400 CB 1.513 C: 6 6.916 2.073 0.283 0.400 0.800 0.800 CB 1.616 7 residues pruned to eliminate duplicates D: 6 4.532 1.706 0.691 0.298 0.800 0.600 CB 1.101 E: 9 4.705 1.791 -0.051 0.461 1.000 0.750 O 1.019 4 residues pruned to eliminate duplicates F: 9 6.988 2.075 0.082 0.568 0.875 0.750 CB 1.178 G: 7 3.761 1.970 -0.190 0.399 0.667 0.500 CB 1.604 7 residues pruned to eliminate duplicates H: 10 3.306 1.717 0.439 0.255 0.444 0.222 N 1.330 I: 7 6.059 1.886 0.297 0.709 0.667 0.500 CB 1.254 J: 6 5.754 2.120 -0.192 0.638 0.800 0.800 O 1.649 6 residues pruned to eliminate duplicates K: 9 4.716 1.723 0.214 0.504 0.750 0.500 CB 1.059 9 residues pruned to eliminate duplicates L: 7 7.196 1.868 0.386 0.620 0.833 0.833 CB 1.215 M: 9 3.782 1.719 0.221 0.207 0.750 0.250 CB 1.202 9 residues pruned to eliminate duplicates N: 6 4.228 1.704 0.331 0.400 0.800 0.400 O 1.158 O: 10 2.993 1.767 0.600 0.302 0.556 0.444 CB 0.792 P: 7 4.809 1.730 0.454 0.443 0.667 0.667 CB 1.242 Q: 7 3.198 1.455 1.194 0.322 0.667 0.333 CB 0.747 R: 7 5.483 1.667 0.474 0.329 0.833 0.667 N 1.318 S: 7 7.714 1.841 0.313 0.455 0.833 0.333 C 1.638 T: 7 3.594 1.699 0.460 0.386 0.500 0.500 CB 1.335 U: 6 5.684 1.767 0.697 0.498 0.600 0.400 N 1.415 V: 15 16.265 1.961 0.751 0.796 0.714 0.571 CB 1.368 W: 8 5.769 1.562 0.413 0.427 0.857 0.429 O 1.243 X: 13 10.598 1.735 0.617 0.847 0.750 0.500 CB 1.080 11 residues pruned to eliminate duplicates Y: 6 2.515 1.516 -0.266 0.425 0.800 0.800 CB 1.367 Z: 20 10.383 1.694 0.615 0.317 0.789 0.368 CB 1.349 Z: 9 2.553 1.682 0.141 0.196 0.625 0.500 CB 1.081 Z: 7 5.371 1.783 0.027 0.610 0.833 0.667 CB 1.295 Z: 9 10.028 1.720 0.712 0.817 0.875 0.500 CB 1.045 Z: 6 4.325 1.823 0.345 0.487 0.800 0.600 CB 0.999 6 residues pruned to eliminate duplicates Z: 8 3.750 1.648 -0.035 0.412 0.714 0.429 O 1.368 8 residues pruned to eliminate duplicates Z: 7 2.526 1.680 0.164 0.294 0.500 0.333 O 1.328 Z: 9 12.901 1.719 0.530 0.785 1.000 0.625 N 1.350 Z: 10 4.354 1.535 0.589 0.337 0.778 0.556 CB 0.914 Z: 7 3.975 1.711 0.048 0.315 0.833 0.667 CB 1.333 Z: 9 10.164 1.784 0.461 0.594 0.875 0.875 CB 1.440 Z: 6 4.139 1.706 0.406 0.398 0.600 0.400 O 1.433 6 residues pruned to eliminate duplicates Z: 7 7.210 1.921 0.487 0.802 1.000 0.833 CB 0.791 Z: 6 3.817 1.519 0.113 0.496 0.800 0.600 O 1.268 Z: 12 4.868 1.676 0.209 0.602 0.727 0.455 CB 0.903 Z: 8 5.389 1.571 0.472 0.424 0.714 0.286 CB 1.334 Z: 7 4.734 1.609 0.179 0.379 0.833 0.500 CB 1.390 Z: 10 4.684 1.442 0.269 0.306 0.889 0.444 O 1.191 Z: 7 2.982 1.505 0.258 0.283 0.667 0.333 CB 1.231 Z: 11 3.374 1.653 0.453 0.161 0.600 0.300 CB 1.120 Z: 7 8.541 1.660 0.527 0.694 0.833 0.500 CB 1.382 Z: 7 6.649 1.761 0.407 0.474 0.833 0.167 N 1.350 Z: 9 6.607 1.696 0.014 0.653 0.875 0.625 N 1.346 Z: 9 7.550 1.800 0.154 0.504 0.875 0.250 N 1.463 Z: 10 3.886 1.705 -0.083 0.269 0.778 0.444 N 1.384 Z: 6 4.040 1.553 0.417 0.361 0.800 0.400 N 1.192 Z: 6 4.294 1.644 0.235 0.393 0.800 0.600 N 1.325 Z: 9 6.115 1.472 0.466 0.502 0.750 0.500 CB 1.334 Z: 7 4.807 1.941 0.323 0.495 0.667 0.167 CB 1.152 7 residues pruned to eliminate duplicates Z: 9 7.500 1.688 0.376 0.487 1.000 0.375 N 1.157 9 residues pruned to eliminate duplicates Z: 6 4.261 1.851 -0.148 0.668 1.000 0.800 CB 1.034 Z: 6 4.849 1.672 0.178 0.530 0.800 0.600 N 1.336 Z: 6 3.516 1.700 -0.222 0.510 1.000 0.400 CB 1.176 Z: 6 4.808 1.620 0.385 0.556 0.800 0.800 N 1.134 Z: 8 5.388 1.470 0.525 0.493 0.714 0.429 CB 1.282 Z: 10 9.189 1.573 0.329 0.617 1.000 0.667 CB 1.312 Z: 7 3.784 1.626 0.198 0.342 0.667 0.333 CB 1.413 7 residues pruned to eliminate duplicates Z: 16 10.237 1.739 0.315 0.467 0.867 0.333 CB 1.379 Z: 8 5.502 1.584 0.229 0.487 0.857 0.286 N 1.263 Z: 8 2.889 1.517 -0.165 0.502 0.857 0.571 CB 1.003 5 residues pruned to eliminate duplicates Z: 8 4.964 1.760 0.118 0.518 0.714 0.571 O 1.312 7 residues pruned to eliminate duplicates Z: 9 3.079 1.548 0.404 0.165 0.750 0.250 N 1.004 Z: 13 5.594 1.721 0.375 0.462 0.667 0.333 CB 1.065 Z: 8 6.867 1.934 0.393 0.456 0.857 0.429 CB 1.176 Z: 9 3.232 1.621 -0.076 0.332 0.750 0.375 CB 1.222 Z: 8 3.675 1.667 -0.113 0.271 0.857 0.286 CB 1.422 Z: 8 2.971 1.292 0.499 0.304 0.714 0.429 CB 1.009 Z: 6 5.977 1.565 0.705 0.533 0.800 0.400 O 1.213 Z: 7 3.519 1.654 0.074 0.415 0.833 0.333 CB 1.061 Z: 14 20.395 2.003 0.714 0.828 0.846 0.769 CB 1.467 16 residues pruned to eliminate duplicates 6 1.538 1.489 -0.075 0.252 0.800 0.400 CB 0.830 ? Z: 7 3.500 1.531 0.294 0.280 0.833 0.333 N 1.110 Z: 12 8.101 1.684 0.220 0.403 0.909 0.545 N 1.448 Z: 13 4.848 1.684 -0.010 0.450 0.750 0.500 CB 1.177 Z: 6 3.114 1.499 0.029 0.363 0.800 0.800 CB 1.308 Z: 11 6.284 1.585 0.471 0.773 0.700 0.400 CB 0.957 11 residues pruned to eliminate duplicates Z: 7 3.884 1.700 0.232 0.498 0.833 0.667 CB 0.910 Z: 6 2.907 1.590 0.235 0.471 0.600 0.400 CB 1.137 Z: 6 3.656 1.494 0.193 0.517 0.800 0.600 CB 1.128 Z: 6 4.216 1.437 0.379 0.458 0.800 0.200 CB 1.242 Z: 7 3.785 1.784 0.315 0.532 0.667 0.500 CB 0.957 Z: 6 3.724 1.610 -0.004 0.427 1.000 0.600 CB 1.120 Z: 8 5.416 1.767 0.460 0.273 0.857 0.429 CB 1.198 7 residues pruned to eliminate duplicates Z: 6 8.105 1.589 0.597 0.573 1.000 0.600 N 1.331 Z: 13 16.121 1.945 0.594 0.780 0.917 0.667 CB 1.279 13 residues pruned to eliminate duplicates Z: 7 2.742 1.511 0.060 0.295 0.833 0.667 CB 1.056 Z: 8 6.053 1.584 0.206 0.374 1.000 0.571 CB 1.371 6 1.718 1.361 0.447 0.460 0.600 0.600 CB 0.677 ? Z: 13 4.850 1.770 0.729 0.291 0.667 0.333 N 0.868 Z: 9 3.194 1.406 0.397 0.236 0.875 0.250 CB 0.893 Z: 9 4.046 1.778 0.166 0.257 0.625 0.250 CB 1.459 Z: 6 2.718 1.449 0.191 0.298 0.800 0.200 O 1.103 Z: 11 9.015 1.671 0.516 0.446 0.800 0.400 N 1.487 15 residues pruned to eliminate duplicates Z: 15 10.244 1.721 0.545 0.507 0.786 0.571 O 1.300 15 residues pruned to eliminate duplicates Z: 6 3.032 1.605 -0.037 0.264 1.000 0.400 CB 1.148 Z: 11 4.454 1.481 -0.066 0.418 0.900 0.500 O 1.233 6 residues pruned to eliminate duplicates Z: 8 4.259 1.427 0.725 0.629 0.857 0.571 CB 0.676 Z: 7 4.340 1.527 0.103 0.482 1.000 0.500 CB 1.071 Z: 11 4.718 1.366 0.381 0.441 0.900 0.400 O 0.934 Z: 10 7.310 1.807 0.428 0.316 0.778 0.444 CB 1.488 7 residues pruned to eliminate duplicates Z: 6 3.893 1.458 0.179 0.334 1.000 0.600 CB 1.214 Z: 11 4.456 1.715 -0.176 0.557 0.700 0.600 N 1.349 Z: 8 5.060 1.568 0.312 0.425 0.857 0.571 N 1.173 6 residues pruned to eliminate duplicates Z: 6 3.261 1.663 0.230 0.675 0.800 0.800 CB 0.758 7 1.513 1.490 0.166 0.205 0.500 0.333 CB 1.008 ? 6 1.008 1.284 0.246 0.100 0.600 0.400 N 0.783 ? Z: 7 5.154 1.862 0.671 0.401 0.667 0.333 N 1.126 Z: 10 5.389 1.645 0.147 0.574 0.778 0.333 CB 1.140 10 residues pruned to eliminate duplicates Z: 6 3.583 1.356 0.312 0.386 0.800 0.400 CB 1.271 Z: 8 2.842 1.540 0.174 0.242 0.714 0.286 O 1.122 Z: 7 5.075 1.803 0.143 0.523 0.833 0.500 CB 1.180 7 residues pruned to eliminate duplicates Z: 6 4.834 1.631 0.423 0.399 0.800 0.400 CB 1.296 Z: 6 3.324 1.607 -0.075 0.509 0.800 0.800 CB 1.238 4 residues pruned to eliminate duplicates Z: 6 4.049 1.333 0.263 0.444 1.000 0.400 O 1.140 Z: 8 3.354 1.563 -0.093 0.341 0.857 0.143 CB 1.240 Z: 6 3.337 1.502 0.528 0.455 0.600 0.400 CB 1.135 Z: 8 8.008 1.726 0.543 0.839 0.857 0.857 CB 0.990 Z: 8 2.682 1.503 0.341 0.301 0.714 0.714 CB 0.879 Z: 8 3.689 1.542 0.548 0.290 0.571 0.429 N 1.293 Z: 6 3.456 1.551 0.194 0.562 0.800 0.400 CB 0.982 Z: 9 5.504 1.759 0.148 0.481 0.875 0.500 CB 1.124 9 residues pruned to eliminate duplicates Z: 8 7.354 1.299 0.678 0.893 1.000 0.857 N 0.915 Z: 6 2.811 1.653 0.274 0.269 0.600 0.400 CB 1.295 6 residues pruned to eliminate duplicates Z: 9 5.731 1.910 0.198 0.320 0.750 0.250 CB 1.440 Z: 11 5.088 1.448 -0.016 0.405 1.000 0.500 N 1.248 Z: 8 4.775 1.581 0.350 0.352 0.714 0.429 O 1.390 Z: 6 4.219 1.762 0.159 0.239 0.800 0.600 O 1.562 Z: 7 2.624 1.543 0.461 0.224 0.667 0.333 CB 0.984 Z: 7 5.869 1.706 0.295 0.452 0.833 0.333 N 1.367 Z: 9 5.921 1.600 0.363 0.516 0.750 0.625 N 1.260 Z: 7 2.344 1.609 0.146 0.354 0.667 0.333 N 0.911 7 residues pruned to eliminate duplicates Z: 9 2.568 1.411 0.116 0.175 0.750 0.125 CB 1.139 Z: 6 4.958 1.567 0.367 0.414 0.800 0.600 N 1.415 Z: 6 2.918 1.408 0.303 0.252 0.800 0.600 CB 1.181 Z: 6 2.292 1.576 0.190 0.241 0.600 0.200 CB 1.229 Z: 6 2.142 1.694 0.255 0.317 0.400 0.400 CB 1.379 Z: 6 2.402 1.795 0.109 0.440 0.400 0.200 CB 1.435 Z: 6 6.114 1.657 0.540 0.255 1.000 0.000 O 1.419 Z: 7 2.666 1.593 0.208 0.244 0.833 0.333 CB 0.913 7 1.604 1.311 0.059 0.223 0.667 0.500 N 0.979 ? Z: 7 3.467 1.516 0.419 0.281 0.667 0.500 C 1.264 Z: 10 7.176 1.766 0.377 0.612 0.889 0.667 CB 0.995 10 residues pruned to eliminate duplicates Z: 8 6.383 1.517 0.096 0.654 1.000 0.714 N 1.257 Z: 9 3.007 1.569 0.233 0.202 0.625 0.125 CB 1.251 Z: 9 6.742 1.765 0.132 0.579 0.875 0.500 CB 1.263 9 residues pruned to eliminate duplicates Z: 8 2.419 1.547 -0.014 0.379 0.714 0.143 CB 0.955 Z: 7 2.009 1.517 -0.216 0.349 0.667 0.333 CB 1.218 Using tripeptides from previous cycle as seeds Z: 6 7.675 1.736 0.254 0.672 1.000 0.600 CB 1.346 Z: 6 3.626 1.559 0.417 0.415 0.600 0.200 N 1.337 Z: 6 5.412 1.620 0.287 0.393 1.000 0.400 CB 1.300 Z: 6 7.585 1.743 0.769 0.847 0.800 0.400 CB 1.021 Z: 6 2.623 1.561 1.076 0.618 0.800 0.600 CB 0.405 4 residues pruned to eliminate duplicates Z: 7 7.547 1.601 0.523 0.765 1.000 0.500 CB 0.999 8 residues pruned to eliminate duplicates Z: 10 6.703 1.653 0.634 0.774 0.889 0.556 CB 0.730 7 residues pruned to eliminate duplicates Z: 6 6.125 1.722 0.592 0.646 1.000 0.400 CB 0.872 6 residues pruned to eliminate duplicates Z: 6 6.375 1.608 0.502 0.607 0.800 0.800 O 1.334 7 1.780 1.012 0.652 0.298 0.833 0.500 O 0.654 ? Z: 7 2.899 1.196 0.697 0.511 0.667 0.500 O 0.865 7 residues pruned to eliminate duplicates Z: 15 6.918 1.593 0.245 0.309 0.929 0.286 N 1.242 Z: 9 3.508 1.457 0.175 0.389 0.750 0.250 CB 1.086 Z: 8 3.953 1.867 0.093 0.317 0.571 0.143 N 1.569 9 residues pruned to eliminate duplicates Z: 9 8.801 1.726 0.385 0.838 0.875 0.625 O 1.112 15 residues pruned to eliminate duplicates Z: 11 12.149 1.656 0.565 0.926 1.000 1.000 CB 1.040 9 residues pruned to eliminate duplicates Z: 9 9.013 1.763 0.429 0.755 0.875 0.625 CB 1.152 9 residues pruned to eliminate duplicates Z: 10 5.388 1.774 0.187 0.549 0.889 0.333 CB 0.914 10 residues pruned to eliminate duplicates Z: 7 5.146 1.900 0.287 0.607 0.833 0.167 CB 0.931 7 residues pruned to eliminate duplicates Z: 9 6.382 1.754 0.363 0.539 0.750 0.250 O 1.211 9 residues pruned to eliminate duplicates Z: 11 6.875 1.658 0.659 0.566 0.700 0.200 CB 1.059 11 residues pruned to eliminate duplicates Z: 9 5.248 1.394 0.683 0.562 0.875 0.375 CB 0.852 Z: 6 2.056 1.383 -0.039 0.333 0.800 0.400 O 1.038 Z: 6 3.147 1.742 0.070 0.409 0.800 0.800 CB 1.038 Z: 8 4.486 1.569 0.440 0.365 0.714 0.571 O 1.215 Z: 9 3.513 1.463 0.086 0.540 0.875 0.500 CB 0.859 Z: 6 2.992 1.369 0.570 0.578 0.600 0.200 O 0.963 Z: 7 3.515 1.367 0.394 0.352 0.833 0.000 CB 1.061 Z: 6 2.029 1.365 0.112 0.528 0.800 0.600 O 0.727 Z: 11 5.680 1.169 0.794 0.605 0.900 0.400 O 0.861 11 residues pruned to eliminate duplicates Z: 9 4.549 1.505 0.341 0.480 0.750 0.625 O 1.084 7 1.797 1.213 0.209 0.286 0.833 0.333 CB 0.764 ? Z: 7 5.801 1.693 0.289 0.772 0.833 0.500 O 1.024 Z: 10 8.244 1.734 0.351 0.749 0.667 0.333 O 1.409 7 residues pruned to eliminate duplicates Z: 8 5.395 1.550 0.258 0.810 0.714 0.571 CB 1.117 8 residues pruned to eliminate duplicates Z: 9 7.698 1.930 0.418 0.559 0.625 0.375 N 1.501 9 residues pruned to eliminate duplicates Z: 16 8.007 1.782 0.455 0.620 0.600 0.400 N 1.186 20 residues pruned to eliminate duplicates Z: 6 2.300 1.472 0.523 0.623 0.600 0.200 CB 0.681 6 residues pruned to eliminate duplicates Z: 6 3.202 1.522 0.204 0.380 0.800 0.600 O 1.111 Z: 6 7.179 1.842 0.057 0.680 1.000 0.800 O 1.396 Z: 10 9.488 1.690 0.436 0.791 0.778 0.444 O 1.298 13 residues pruned to eliminate duplicates Z: 7 8.609 1.812 0.403 0.689 0.833 0.500 O 1.395 7 residues pruned to eliminate duplicates Z: 7 11.368 1.733 0.375 0.859 1.000 0.833 O 1.434 7 residues pruned to eliminate duplicates Z: 9 9.089 1.645 0.292 0.755 0.875 0.625 N 1.377 9 residues pruned to eliminate duplicates Z: 9 7.908 1.698 0.493 0.431 1.000 0.500 CB 1.184 Z: 8 10.262 1.736 0.145 0.884 1.000 0.857 CB 1.410 8 residues pruned to eliminate duplicates 6 1.981 1.566 -0.006 0.229 0.800 0.400 CB 0.975 ? Z: 9 3.386 1.355 0.267 0.497 0.750 0.625 CB 0.933 Z: 6 4.206 1.419 0.135 0.485 1.000 0.600 O 1.185 Z: 9 4.790 1.505 0.321 0.493 0.750 0.625 N 1.144 7 residues pruned to eliminate duplicates Z: 6 2.088 1.598 0.040 0.296 0.600 0.200 CB 1.175 Z: 6 2.581 1.519 0.168 0.424 0.800 0.600 N 0.880 6 residues pruned to eliminate duplicates Z: 10 5.967 1.609 0.121 0.429 0.889 0.333 N 1.334 9 residues pruned to eliminate duplicates Z: 15 21.995 2.049 0.502 0.845 0.929 0.786 O 1.529 13 residues pruned to eliminate duplicates Z: 16 23.726 1.951 0.709 0.872 1.000 0.733 O 1.339 16 residues pruned to eliminate duplicates Z: 14 26.327 2.063 0.737 0.877 1.000 0.923 CB 1.480 15 residues pruned to eliminate duplicates Z: 14 25.901 2.071 0.653 0.855 1.000 0.769 CB 1.549 14 residues pruned to eliminate duplicates Z: 16 22.073 1.953 0.636 0.887 1.000 0.867 CB 1.286 16 residues pruned to eliminate duplicates Z: 21 18.924 1.908 0.717 0.613 0.800 0.550 CB 1.451 21 residues pruned to eliminate duplicates Z: 14 19.163 2.014 0.552 0.642 0.923 0.615 CB 1.612 14 residues pruned to eliminate duplicates Z: 13 17.348 2.068 0.489 0.620 0.917 0.750 CB 1.584 13 residues pruned to eliminate duplicates Z: 13 16.032 2.036 0.432 0.694 0.917 0.750 CB 1.450 13 residues pruned to eliminate duplicates Z: 16 22.519 1.994 0.584 0.784 1.000 0.800 CB 1.434 16 residues pruned to eliminate duplicates Z: 14 18.124 2.071 0.449 0.799 0.846 0.769 CB 1.524 14 residues pruned to eliminate duplicates Z: 11 3.152 1.678 0.290 0.200 0.700 0.400 CB 0.940 Z: 6 7.841 1.667 0.479 0.786 0.800 0.800 CB 1.383 Z: 6 6.039 1.651 0.210 0.701 1.000 0.400 CB 1.126 6 residues pruned to eliminate duplicates Z: 6 5.830 1.689 0.397 0.579 0.800 0.600 CB 1.280 6 residues pruned to eliminate duplicates Z: 6 2.423 1.530 0.852 0.367 0.800 0.400 CB 0.551 6 residues pruned to eliminate duplicates Z: 6 2.896 1.641 0.427 0.165 1.000 0.400 CB 0.831 Z: 9 12.740 1.805 0.601 0.877 0.875 0.750 CB 1.295 9 residues pruned to eliminate duplicates Z: 11 11.112 1.727 0.428 0.795 0.800 0.500 CB 1.376 11 residues pruned to eliminate duplicates Z: 11 4.369 1.607 0.304 0.461 0.700 0.300 N 0.981 11 residues pruned to eliminate duplicates Z: 6 2.555 1.605 -0.088 0.493 0.800 0.400 CB 0.983 6 residues pruned to eliminate duplicates 6 1.315 1.766 -0.137 0.391 0.400 0.200 CB 1.083 ? Z: 10 5.331 1.753 0.291 0.452 0.667 0.333 CB 1.237 6 residues pruned to eliminate duplicates Z: 9 12.287 1.736 0.804 0.676 0.875 0.625 CB 1.348 9 residues pruned to eliminate duplicates Z: 12 9.639 1.824 0.460 0.484 0.818 0.273 CB 1.356 14 residues pruned to eliminate duplicates Z: 14 8.519 1.595 0.484 0.550 0.846 0.538 CB 1.123 14 residues pruned to eliminate duplicates Z: 10 9.836 1.758 0.503 0.632 0.778 0.556 N 1.410 10 residues pruned to eliminate duplicates 261 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 13 D: 8 E: 10 F: 6 G: 6 H: 7 I: 6 J: 11 K: 9 L: 6 M: 10 N: 6 O: 8 P: 11 Q: 9 R: 8 S: 7 T: 10 U: 6 V: 9 W: 16 X: 6 Y: 11 Z: 14 Z: 8 Z: 24 CC for partial structure against native data = 13.32 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.531, Connect. = 0.656 for dens.mod. cycle 1 = 0.300, Contrast = 0.618, Connect. = 0.676 for dens.mod. cycle 2 = 0.300, Contrast = 0.658, Connect. = 0.707 for dens.mod. cycle 3 = 0.300, Contrast = 0.652, Connect. = 0.714 for dens.mod. cycle 4 = 0.300, Contrast = 0.648, Connect. = 0.720 for dens.mod. cycle 5 = 0.300, Contrast = 0.643, Connect. = 0.724 for dens.mod. cycle 6 = 0.300, Contrast = 0.639, Connect. = 0.727 for dens.mod. cycle 7 = 0.300, Contrast = 0.634, Connect. = 0.729 for dens.mod. cycle 8 = 0.300, Contrast = 0.631, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.628, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1968 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 545 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 9.603 1.909 0.716 0.609 0.889 0.667 N 0.992 B: 6 3.852 1.839 -0.186 0.616 0.800 0.600 CB 1.288 C: 7 4.792 1.785 -0.131 0.548 0.833 0.500 CB 1.444 D: 19 14.680 2.046 0.262 0.748 0.944 0.611 O 1.137 7 residues pruned to eliminate duplicates E: 11 7.573 2.135 0.055 0.499 0.700 0.500 CB 1.521 F: 8 11.318 2.090 0.964 0.658 1.000 0.714 CB 0.900 G: 14 15.878 2.163 0.307 0.723 0.923 0.846 CB 1.379 H: 8 5.166 1.848 0.265 0.401 0.714 0.571 CB 1.297 I: 10 12.824 2.327 0.459 0.525 0.778 0.444 CB 1.578 10 residues pruned to eliminate duplicates J: 18 6.801 1.649 0.303 0.493 0.706 0.412 CB 1.095 K: 11 6.124 1.660 0.432 0.321 0.700 0.700 CB 1.417 L: 6 2.426 1.661 -0.035 0.285 0.600 0.400 N 1.438 M: 6 4.680 1.986 -0.223 0.490 1.000 0.800 CB 1.370 N: 9 6.343 1.771 0.162 0.570 0.750 0.500 N 1.357 O: 7 3.315 1.663 0.639 0.255 0.500 0.167 N 1.315 P: 8 3.390 1.474 0.955 0.220 0.571 0.143 N 1.080 Q: 6 2.470 1.687 0.317 0.774 0.800 0.600 CB 0.488 R: 16 13.955 2.095 0.720 0.686 0.867 0.467 CB 0.973 16 residues pruned to eliminate duplicates S: 6 8.857 1.626 0.585 0.546 1.000 0.400 O 1.469 T: 9 4.003 2.002 0.351 0.279 0.500 0.500 CB 1.342 U: 7 5.390 1.646 0.782 0.410 0.667 0.333 O 1.237 11 residues pruned to eliminate duplicates V: 10 6.764 1.886 0.249 0.551 0.778 0.556 CB 1.171 W: 11 12.427 2.146 0.645 0.739 0.700 0.700 CB 1.283 31 residues pruned to eliminate duplicates X: 6 6.155 1.687 0.165 0.677 1.000 0.800 CB 1.190 Y: 8 5.283 1.503 0.340 0.476 0.857 0.429 CB 1.185 Z: 11 14.212 2.287 0.498 0.765 0.800 0.700 CB 1.297 13 residues pruned to eliminate duplicates Z: 12 5.345 1.670 0.090 0.370 0.818 0.364 CB 1.244 Z: 7 7.861 1.775 0.456 0.706 0.833 0.667 CB 1.236 Z: 6 3.965 1.868 -0.223 0.473 0.800 0.400 O 1.570 Z: 10 8.512 1.764 0.084 0.745 0.889 0.889 O 1.341 Z: 6 5.119 1.493 0.621 0.774 1.000 0.400 CB 0.742 Z: 6 4.038 1.644 -0.118 0.710 1.000 0.600 N 1.029 Z: 7 2.696 1.553 0.300 0.276 0.667 0.333 N 1.054 Z: 6 9.944 2.034 0.380 0.562 0.800 0.400 N 1.865 Z: 7 6.086 1.900 0.006 0.597 0.833 0.667 CB 1.422 Z: 6 3.528 1.640 0.021 0.345 0.800 0.400 CB 1.394 Z: 7 5.059 1.613 0.105 0.602 0.833 0.667 CB 1.262 Z: 6 2.933 1.679 0.356 0.289 0.600 0.400 O 1.217 Z: 6 4.418 1.656 0.033 0.573 0.800 0.400 CB 1.346 Z: 10 3.732 1.589 0.159 0.276 0.667 0.222 CB 1.305 Z: 7 6.766 1.855 0.258 0.473 0.833 0.500 CB 1.459 Z: 9 3.705 1.673 0.128 0.445 0.625 0.500 CB 1.175 9 residues pruned to eliminate duplicates Z: 12 4.435 1.512 0.250 0.365 0.727 0.364 O 1.125 Z: 8 3.419 1.719 0.057 0.301 0.714 0.429 N 1.243 8 residues pruned to eliminate duplicates Z: 7 3.877 1.515 0.369 0.457 0.833 0.667 CB 0.957 Z: 6 6.185 1.576 0.543 0.691 0.800 0.600 CB 1.194 Z: 6 4.562 1.426 0.344 0.764 0.800 0.800 N 1.053 Z: 8 4.291 1.892 -0.238 0.459 0.857 0.429 CB 1.369 Z: 10 2.809 1.832 0.137 0.161 0.667 0.444 CB 1.020 Z: 7 2.560 1.750 0.226 0.248 0.667 0.333 CB 0.977 Z: 7 5.515 2.018 0.004 0.461 1.000 0.667 CB 1.156 Z: 6 4.115 1.868 -0.081 0.584 0.800 0.800 O 1.236 Z: 13 14.008 2.125 1.014 0.689 0.750 0.500 CB 1.059 Z: 7 5.191 1.742 0.177 0.597 1.000 0.500 CB 0.942 Z: 7 3.246 1.797 0.205 0.196 0.667 0.500 CB 1.319 Z: 16 8.548 2.176 0.312 0.362 0.600 0.267 CB 1.495 16 residues pruned to eliminate duplicates Z: 6 3.899 1.378 0.498 0.863 1.000 1.000 CB 0.619 Z: 8 4.565 1.624 0.262 0.316 0.714 0.286 CB 1.445 Z: 10 3.059 1.626 0.034 0.351 0.667 0.444 CB 1.069 Z: 12 3.930 1.509 0.144 0.339 0.818 0.364 CB 1.000 Z: 12 11.437 1.752 0.365 0.871 1.000 0.909 CB 1.052 Z: 7 5.004 1.687 0.357 0.413 0.667 0.500 O 1.467 Z: 8 3.016 1.520 0.185 0.236 0.857 0.571 CB 1.003 Z: 10 2.499 1.559 0.444 0.308 0.556 0.333 CB 0.825 Z: 8 2.810 1.040 0.462 0.670 0.857 0.714 CB 0.697 Z: 10 6.153 1.695 0.356 0.761 0.889 0.556 CB 0.796 10 residues pruned to eliminate duplicates Z: 6 4.815 1.619 0.648 0.388 0.600 0.200 CB 1.515 Z: 7 7.892 1.820 0.287 0.756 1.000 0.667 CB 1.095 Z: 7 5.863 1.530 0.581 0.389 0.833 0.333 N 1.335 Z: 8 6.634 1.441 0.767 0.454 0.857 0.429 O 1.204 Z: 12 10.806 1.913 0.406 0.698 0.636 0.273 CB 1.589 12 residues pruned to eliminate duplicates Z: 7 4.696 1.716 0.039 0.434 0.833 0.500 CB 1.382 Z: 6 6.101 1.649 0.192 0.743 0.800 0.800 N 1.396 Z: 7 3.856 1.716 0.362 0.250 0.667 0.333 N 1.346 Z: 9 3.017 1.363 0.175 0.270 0.875 0.250 N 0.988 Z: 7 3.019 1.675 0.286 0.304 0.500 0.333 CB 1.423 Z: 7 7.867 1.850 0.321 0.497 0.833 0.667 O 1.581 Z: 11 3.691 1.424 0.610 0.224 0.700 0.400 N 1.004 Z: 8 2.672 1.267 0.493 0.277 0.714 0.429 O 0.961 Z: 7 4.061 1.309 0.357 0.730 0.833 0.667 CB 0.910 8 1.811 1.647 0.051 0.240 0.714 0.286 CB 0.748 ? Z: 6 4.578 1.786 0.122 0.461 1.000 0.200 CB 1.063 Z: 8 5.626 1.554 0.279 0.475 0.857 0.571 N 1.281 Z: 6 2.301 1.417 0.586 0.485 0.600 0.400 CB 0.775 Z: 6 6.834 1.738 0.509 0.721 1.000 0.600 CB 0.955 Z: 7 2.349 1.586 -0.081 0.419 0.500 0.500 CB 1.431 Z: 6 4.972 1.462 0.680 0.314 1.000 0.800 CB 1.112 Z: 6 3.234 1.525 0.459 0.297 0.600 0.400 O 1.360 Z: 7 6.198 1.910 0.336 0.461 0.667 0.667 O 1.548 Z: 6 2.435 1.011 0.356 0.512 1.000 0.400 O 0.785 Z: 7 5.355 1.516 0.468 0.419 0.833 0.500 CB 1.283 Z: 13 2.923 1.460 0.102 0.123 0.667 0.333 O 1.262 Z: 7 4.841 1.544 0.549 0.309 0.667 0.333 CB 1.532 Z: 9 3.141 1.305 0.302 0.284 0.750 0.250 CB 1.112 Z: 8 5.214 1.802 0.332 0.444 0.571 0.429 O 1.522 8 residues pruned to eliminate duplicates Z: 6 3.387 1.386 -0.069 0.588 1.000 0.600 CB 1.080 Z: 7 3.152 1.258 0.306 0.549 0.833 0.500 N 0.896 Z: 10 2.682 1.321 0.141 0.164 0.889 0.556 CB 1.004 11 residues pruned to eliminate duplicates Z: 6 3.506 1.498 -0.058 0.488 1.000 0.800 CB 1.125 7 1.887 1.216 0.203 0.245 0.667 0.333 N 1.061 ? Z: 8 3.835 1.417 0.438 0.338 0.857 0.286 N 0.990 Z: 10 10.330 1.974 0.561 0.853 1.000 0.556 CB 0.825 10 residues pruned to eliminate duplicates Z: 7 3.162 1.356 0.110 0.366 1.000 0.833 CB 0.991 Z: 8 6.317 1.739 0.426 0.532 0.857 0.429 N 1.089 17 residues pruned to eliminate duplicates Z: 9 6.102 1.535 0.481 0.468 0.750 0.500 N 1.307 Z: 7 2.525 1.549 0.122 0.272 0.833 0.500 CB 0.922 Z: 10 2.881 1.313 0.316 0.238 0.778 0.333 N 0.968 Z: 11 5.516 1.543 0.222 0.309 0.900 0.400 CB 1.272 Z: 7 2.913 1.454 0.592 0.311 0.500 0.167 C 1.267 Z: 6 3.228 1.554 0.629 0.288 0.600 0.400 N 1.206 Z: 6 2.262 1.537 0.069 0.424 0.600 0.400 O 1.111 Z: 6 3.754 1.345 0.495 0.675 0.800 0.600 CB 0.889 Z: 6 3.169 1.510 0.502 0.458 0.600 0.400 CB 1.087 Z: 9 6.359 1.680 0.629 0.428 0.875 0.500 N 1.011 Z: 7 2.634 1.488 0.396 0.329 0.833 0.333 CB 0.749 Z: 11 3.845 1.456 0.216 0.396 0.600 0.400 N 1.277 Z: 12 4.553 1.620 0.228 0.323 0.727 0.455 CB 1.152 Z: 7 2.842 1.436 0.191 0.373 0.667 0.333 CB 1.166 Z: 6 5.734 1.831 0.267 0.480 0.800 0.400 CB 1.410 Z: 6 3.520 1.569 0.412 0.201 0.800 0.400 N 1.266 Z: 6 5.649 1.684 0.219 0.574 0.800 0.400 O 1.433 6 1.702 1.321 0.368 0.292 0.600 0.400 CB 0.886 ? Z: 15 13.843 2.376 0.502 0.813 0.857 0.714 CB 0.921 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 2.586 1.795 -0.176 0.400 0.714 0.429 CB 1.027 Z: 6 2.536 1.835 -0.058 0.380 0.600 0.400 CB 1.243 Z: 6 4.890 1.459 0.327 0.534 1.000 0.600 CB 1.093 Z: 7 4.809 1.513 0.734 0.409 0.667 0.167 O 1.236 Z: 6 4.913 1.366 0.804 0.469 1.000 0.600 N 0.920 Z: 6 2.764 1.343 0.637 0.348 0.600 0.400 O 1.105 6 residues pruned to eliminate duplicates Z: 6 4.464 1.534 0.256 0.752 0.800 0.400 CB 1.035 Z: 7 4.765 1.391 0.273 0.506 1.000 0.333 CB 1.092 Z: 8 6.543 1.664 0.270 0.836 0.857 0.429 CB 1.022 Z: 6 3.067 1.804 0.403 0.595 0.800 0.200 CB 0.619 4 residues pruned to eliminate duplicates Z: 11 8.698 1.731 0.404 0.739 0.900 0.500 CB 1.015 15 residues pruned to eliminate duplicates Z: 8 9.180 1.767 0.512 0.729 0.857 0.429 CB 1.233 8 residues pruned to eliminate duplicates Z: 9 8.343 1.898 0.302 0.474 0.750 0.375 CB 1.633 9 residues pruned to eliminate duplicates Z: 13 8.925 1.685 0.178 0.517 0.917 0.500 N 1.392 13 residues pruned to eliminate duplicates 6 1.522 1.368 0.245 0.332 0.600 0.200 O 0.801 ? Z: 7 2.246 1.333 0.837 0.309 0.500 0.333 O 0.926 Z: 6 2.893 1.729 0.054 0.238 0.800 0.200 CB 1.202 6 1.549 1.562 0.415 0.469 0.400 0.000 O 0.808 ? Z: 7 15.837 1.988 0.551 0.879 1.000 1.000 CB 1.521 7 residues pruned to eliminate duplicates Z: 10 10.255 1.782 0.690 0.645 0.778 0.778 CB 1.275 10 residues pruned to eliminate duplicates Z: 12 10.120 1.773 0.537 0.610 0.909 0.727 CB 1.110 11 residues pruned to eliminate duplicates Z: 10 15.472 1.809 0.604 0.904 1.000 1.000 CB 1.267 11 residues pruned to eliminate duplicates Z: 9 13.609 1.908 0.483 0.892 1.000 0.875 CB 1.222 10 residues pruned to eliminate duplicates Z: 10 16.354 1.826 0.789 0.865 1.000 0.667 CB 1.223 9 residues pruned to eliminate duplicates Z: 11 11.845 1.701 0.616 0.814 1.000 0.700 CB 1.037 11 residues pruned to eliminate duplicates Z: 9 6.154 1.750 0.385 0.305 1.000 0.375 CB 1.115 9 residues pruned to eliminate duplicates Z: 11 7.899 1.744 0.700 0.725 0.700 0.700 CB 0.982 11 residues pruned to eliminate duplicates Z: 10 6.511 1.543 0.284 0.585 0.889 0.667 CB 1.135 21 residues pruned to eliminate duplicates Z: 6 3.143 1.667 0.081 0.379 0.600 0.400 N 1.480 Z: 7 3.659 1.575 0.174 0.587 0.833 0.333 O 0.892 7 residues pruned to eliminate duplicates Z: 12 5.094 1.782 0.051 0.446 0.636 0.364 N 1.363 12 residues pruned to eliminate duplicates Z: 12 6.487 2.081 0.320 0.203 0.636 0.273 N 1.590 Z: 8 6.814 1.761 0.274 0.755 0.714 0.571 O 1.281 6 residues pruned to eliminate duplicates Z: 15 13.100 1.904 0.382 0.691 0.857 0.643 O 1.303 29 residues pruned to eliminate duplicates Z: 9 6.487 1.996 0.286 0.353 0.625 0.250 O 1.676 7 residues pruned to eliminate duplicates Z: 8 7.215 2.006 0.005 0.760 1.000 0.571 CB 1.073 15 residues pruned to eliminate duplicates Z: 6 7.529 1.953 0.109 0.769 1.000 1.000 CB 1.225 6 residues pruned to eliminate duplicates Z: 11 4.683 1.624 0.503 0.385 0.500 0.200 CB 1.371 Z: 12 7.075 1.804 0.392 0.658 0.727 0.364 CB 1.009 20 residues pruned to eliminate duplicates Z: 6 4.319 1.653 0.885 0.563 0.600 0.400 CB 0.972 6 residues pruned to eliminate duplicates Z: 12 5.228 1.570 0.121 0.331 0.909 0.455 O 1.185 7 residues pruned to eliminate duplicates Z: 22 27.226 2.205 0.521 0.897 0.952 0.905 CB 1.332 31 residues pruned to eliminate duplicates Z: 16 27.686 2.264 0.687 0.870 0.933 0.800 CB 1.464 16 residues pruned to eliminate duplicates Z: 11 18.843 2.510 0.402 0.791 0.800 0.600 CB 1.639 11 residues pruned to eliminate duplicates Z: 16 14.625 2.321 0.412 0.559 0.867 0.467 CB 1.256 16 residues pruned to eliminate duplicates Z: 14 27.024 2.446 0.511 0.826 0.923 0.846 CB 1.657 14 residues pruned to eliminate duplicates Z: 13 21.165 2.273 0.416 0.761 0.917 0.500 CB 1.642 13 residues pruned to eliminate duplicates Z: 9 15.118 2.414 0.492 0.684 0.750 0.500 N 1.671 9 residues pruned to eliminate duplicates Z: 13 19.907 2.237 0.431 0.766 1.000 0.583 CB 1.418 13 residues pruned to eliminate duplicates Z: 17 18.214 2.296 0.633 0.630 0.750 0.750 CB 1.432 17 residues pruned to eliminate duplicates Z: 17 21.645 2.330 0.419 0.849 0.875 0.812 CB 1.387 17 residues pruned to eliminate duplicates Z: 6 6.893 2.146 0.398 0.735 0.600 0.400 CB 1.387 6 residues pruned to eliminate duplicates Z: 15 15.546 2.252 0.462 0.654 0.786 0.571 CB 1.391 15 residues pruned to eliminate duplicates Z: 12 21.830 2.234 0.600 0.868 0.909 0.909 CB 1.480 12 residues pruned to eliminate duplicates Z: 13 30.589 2.428 0.727 0.860 0.917 0.750 CB 1.689 14 residues pruned to eliminate duplicates Z: 6 7.402 1.630 1.158 0.834 0.800 0.600 O 0.882 Z: 8 7.016 1.834 0.440 0.737 0.714 0.429 CB 1.137 Z: 11 13.814 1.676 0.584 0.845 1.000 0.800 CB 1.223 15 residues pruned to eliminate duplicates Z: 9 7.076 1.700 0.538 0.617 0.875 0.375 CB 0.979 9 residues pruned to eliminate duplicates Z: 12 8.158 1.712 0.421 0.489 0.727 0.364 CB 1.405 9 residues pruned to eliminate duplicates Z: 7 7.955 1.830 0.537 0.681 0.833 0.667 CB 1.173 7 residues pruned to eliminate duplicates Z: 11 7.186 1.763 0.247 0.493 0.800 0.400 CB 1.301 11 residues pruned to eliminate duplicates Z: 10 8.465 1.662 0.490 0.531 0.889 0.333 CB 1.243 10 residues pruned to eliminate duplicates Z: 10 5.505 1.572 0.497 0.707 0.556 0.333 CB 1.163 Z: 8 6.900 1.591 0.422 0.799 0.857 0.714 CB 1.035 18 residues pruned to eliminate duplicates Z: 7 4.904 1.886 0.046 0.381 0.833 0.667 CB 1.382 10 residues pruned to eliminate duplicates Z: 7 2.165 1.412 0.267 0.339 0.500 0.167 O 1.177 6 residues pruned to eliminate duplicates Z: 6 3.929 1.643 0.035 0.464 1.000 0.800 CB 1.072 5 residues pruned to eliminate duplicates Z: 6 4.142 1.605 0.632 0.265 0.800 0.200 O 1.156 Z: 6 3.148 1.432 0.972 0.387 0.600 0.200 CB 0.936 Z: 6 2.801 1.560 0.288 0.442 0.600 0.200 CB 1.103 238 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 10 D: 8 E: 7 F: 6 G: 7 H: 8 I: 7 J: 8 K: 8 L: 7 M: 9 N: 12 O: 6 P: 13 Q: 6 R: 10 S: 11 T: 12 U: 21 V: 6 W: 14 X: 7 Y: 6 Z: 16 CC for partial structure against native data = 14.85 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.568, Connect. = 0.661 for dens.mod. cycle 1 = 0.300, Contrast = 0.655, Connect. = 0.683 for dens.mod. cycle 2 = 0.300, Contrast = 0.686, Connect. = 0.711 for dens.mod. cycle 3 = 0.300, Contrast = 0.674, Connect. = 0.717 for dens.mod. cycle 4 = 0.300, Contrast = 0.664, Connect. = 0.720 for dens.mod. cycle 5 = 0.300, Contrast = 0.660, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.654, Connect. = 0.728 for dens.mod. cycle 7 = 0.300, Contrast = 0.649, Connect. = 0.731 for dens.mod. cycle 8 = 0.300, Contrast = 0.644, Connect. = 0.732 for dens.mod. cycle 9 = 0.300, Contrast = 0.641, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2021 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 533 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 4.866 2.067 0.544 0.199 0.556 0.333 CB 1.310 B: 11 10.237 2.092 0.532 0.674 0.700 0.700 CB 1.229 C: 9 9.517 1.966 0.704 0.626 0.875 0.625 CB 1.019 D: 16 19.211 2.369 0.434 0.702 0.867 0.467 O 1.402 9 residues pruned to eliminate duplicates E: 14 16.727 2.270 0.277 0.719 1.000 0.846 CB 1.313 F: 6 7.286 1.779 1.380 0.285 0.600 0.400 CB 1.634 G: 7 4.486 1.847 0.226 0.462 0.667 0.667 CB 1.262 H: 11 6.796 1.860 -0.007 0.475 0.800 0.600 CB 1.491 I: 6 4.466 1.903 0.280 0.289 0.800 0.600 CB 1.300 J: 8 10.389 1.917 0.210 0.686 1.000 0.714 N 1.427 K: 8 5.782 1.773 0.111 0.568 0.714 0.571 CB 1.455 L: 6 5.471 1.921 0.196 0.418 0.800 0.600 N 1.451 M: 9 7.857 1.993 -0.043 0.868 1.000 1.000 CB 1.065 N: 8 4.032 1.793 0.164 0.410 0.714 0.429 N 1.123 O: 17 11.592 2.309 0.536 0.683 0.750 0.562 CB 0.921 26 residues pruned to eliminate duplicates P: 12 9.860 1.919 0.368 0.553 0.909 0.545 N 1.182 12 residues pruned to eliminate duplicates Q: 6 4.215 1.794 0.086 0.402 0.800 0.400 O 1.341 6 residues pruned to eliminate duplicates R: 6 4.749 1.915 0.631 0.660 0.800 0.200 CB 0.733 S: 8 5.240 1.813 0.209 0.336 0.857 0.429 CB 1.261 T: 9 4.831 2.007 -0.067 0.295 0.750 0.375 CB 1.531 7 residues pruned to eliminate duplicates U: 13 7.056 1.889 0.278 0.300 0.750 0.250 CB 1.406 8 residues pruned to eliminate duplicates V: 10 10.128 1.886 0.380 0.495 0.778 0.444 O 1.675 W: 7 5.185 1.867 0.305 0.329 0.667 0.333 O 1.572 X: 9 7.155 1.810 0.144 0.470 0.875 0.250 N 1.439 9 residues pruned to eliminate duplicates Y: 6 5.154 1.944 -0.269 0.664 1.000 0.600 O 1.393 6 residues pruned to eliminate duplicates Z: 6 4.934 1.743 0.342 0.318 0.800 0.600 CB 1.441 Z: 9 6.985 1.708 0.192 0.453 0.875 0.500 CB 1.454 Z: 6 2.098 1.722 -0.291 0.165 0.800 0.400 N 1.443 7 1.902 1.438 0.233 0.306 0.500 0.333 CB 1.086 ? Z: 10 10.164 1.872 0.389 0.890 0.889 0.778 CB 1.054 9 residues pruned to eliminate duplicates Z: 10 3.234 1.852 0.203 0.346 0.444 0.333 CB 1.286 Z: 11 2.029 1.532 0.406 0.120 0.500 0.200 CB 0.961 8 residues pruned to eliminate duplicates Z: 6 3.814 1.921 -0.217 0.486 0.800 0.600 O 1.438 Z: 6 2.136 1.701 0.242 0.354 0.600 0.200 CB 0.883 Z: 8 2.704 1.558 0.181 0.279 0.714 0.571 CB 0.998 Z: 7 6.214 1.779 0.422 0.335 0.833 0.500 CB 1.441 Z: 8 6.402 1.742 0.067 0.578 0.857 0.714 CB 1.409 6 residues pruned to eliminate duplicates Z: 6 4.543 1.619 0.198 0.663 0.800 0.800 CB 1.126 Z: 6 5.890 2.013 0.437 0.454 0.600 0.400 CB 1.590 Z: 8 5.029 1.885 -0.136 0.547 0.714 0.714 CB 1.561 6 residues pruned to eliminate duplicates Z: 6 4.839 1.904 0.119 0.458 0.800 0.600 CB 1.326 6 residues pruned to eliminate duplicates Z: 9 9.543 1.842 0.277 0.877 1.000 1.000 CB 1.042 Z: 8 4.242 1.699 0.823 0.188 0.571 0.143 O 1.317 6 1.758 1.503 0.189 0.332 0.600 0.400 CB 0.881 ? Z: 11 3.318 1.355 0.403 0.201 0.700 0.500 O 1.125 Z: 10 2.918 1.356 0.471 0.268 0.556 0.333 CB 1.143 Z: 6 6.213 2.088 0.269 0.876 1.000 1.000 CB 0.762 Z: 6 3.779 1.528 0.072 0.621 1.000 0.600 CB 0.921 Z: 7 2.043 1.366 0.150 0.645 0.667 0.500 CB 0.696 Z: 6 2.463 1.584 0.307 0.100 0.800 0.200 CB 1.108 Z: 15 12.505 2.238 0.502 0.715 0.714 0.500 CB 1.146 15 residues pruned to eliminate duplicates Z: 8 6.914 1.864 0.245 0.556 0.857 0.286 CB 1.244 Z: 6 3.044 1.438 0.466 0.366 0.600 0.600 CB 1.243 Z: 6 4.866 1.458 1.205 0.466 0.800 0.600 N 0.876 Z: 9 7.887 1.676 0.567 0.414 0.875 0.250 CB 1.327 Z: 12 5.321 1.680 0.226 0.311 0.727 0.636 CB 1.321 Z: 8 6.136 1.563 0.129 0.456 1.000 0.571 CB 1.375 Z: 9 3.425 1.644 0.399 0.317 0.625 0.250 CB 1.031 Z: 7 5.692 1.876 -0.086 0.542 1.000 0.333 CB 1.300 7 residues pruned to eliminate duplicates Z: 6 5.419 1.504 0.321 0.454 1.000 0.800 N 1.280 Z: 7 3.378 1.805 0.006 0.362 0.667 0.500 CB 1.322 Z: 10 6.617 1.698 0.649 0.763 0.778 0.444 CB 0.802 Z: 6 6.319 2.164 0.541 0.406 0.600 0.400 CB 1.560 Z: 7 4.146 1.523 0.252 0.564 0.667 0.333 O 1.251 7 1.777 1.334 0.164 0.380 0.500 0.167 CB 1.061 ? Z: 7 3.292 1.580 0.488 0.250 0.667 0.667 CB 1.144 Z: 11 5.690 1.665 0.234 0.467 0.700 0.400 CB 1.295 Z: 11 5.418 1.674 -0.030 0.500 0.800 0.600 O 1.318 18 residues pruned to eliminate duplicates Z: 9 7.528 1.788 0.147 0.634 0.875 0.875 CB 1.309 20 residues pruned to eliminate duplicates Z: 8 2.473 1.565 -0.033 0.391 0.857 0.286 CB 0.809 6 residues pruned to eliminate duplicates Z: 6 5.456 1.565 -0.051 0.774 1.000 0.800 CB 1.289 Z: 6 3.556 1.929 0.170 0.187 0.800 0.600 CB 1.282 Z: 7 4.168 1.684 0.211 0.344 0.667 0.333 CB 1.483 Z: 6 4.803 1.767 -0.090 0.654 0.800 0.600 CB 1.447 Z: 7 3.707 1.393 0.483 0.458 0.667 0.500 N 1.147 Z: 7 2.965 1.435 0.280 0.569 0.500 0.500 CB 1.233 6 residues pruned to eliminate duplicates Z: 12 6.717 1.973 0.732 0.340 0.545 0.273 N 1.293 Z: 15 21.216 2.298 0.433 0.646 0.929 0.857 CB 1.618 14 residues pruned to eliminate duplicates Z: 8 3.822 1.598 0.417 0.337 0.571 0.429 O 1.333 Z: 12 6.964 1.506 0.726 0.696 0.818 0.545 CB 0.825 9 residues pruned to eliminate duplicates Z: 10 5.611 1.713 0.356 0.446 0.667 0.444 N 1.277 Z: 6 2.726 1.598 -0.134 0.496 0.800 0.400 CB 1.106 Z: 7 9.441 1.945 1.387 0.381 0.667 0.500 N 1.414 Z: 9 3.335 1.444 0.302 0.359 0.625 0.375 N 1.168 Z: 8 6.443 1.988 -0.053 0.567 0.857 0.429 CB 1.415 15 residues pruned to eliminate duplicates Z: 9 13.284 1.841 0.605 0.605 1.000 0.750 O 1.438 Z: 9 6.459 1.917 0.206 0.746 1.000 0.625 CB 0.793 9 residues pruned to eliminate duplicates Z: 8 4.229 1.589 0.171 0.248 1.000 0.571 CB 1.148 Z: 9 4.795 1.631 0.199 0.556 0.750 0.500 CB 1.094 Z: 6 3.759 2.080 -0.298 0.498 0.800 0.200 CB 1.443 6 residues pruned to eliminate duplicates Z: 9 4.677 1.748 0.039 0.430 0.875 0.500 CB 1.119 Z: 10 3.254 1.191 0.168 0.517 1.000 0.667 CB 0.767 Z: 7 3.431 1.625 0.359 0.319 0.667 0.333 CB 1.161 Z: 11 4.697 1.583 0.200 0.230 0.900 0.300 CB 1.189 Z: 6 2.836 1.482 0.511 0.279 0.600 0.400 O 1.211 Z: 6 5.558 1.916 0.316 0.383 0.800 0.600 CB 1.396 6 residues pruned to eliminate duplicates Z: 6 3.983 1.633 0.218 0.398 0.800 0.600 CB 1.246 Z: 7 3.369 1.445 0.146 0.546 0.667 0.500 O 1.191 7 residues pruned to eliminate duplicates Z: 7 3.241 1.418 0.020 0.445 0.833 0.500 CB 1.162 Z: 7 2.527 1.423 0.631 0.283 0.667 0.167 CB 0.851 Z: 6 3.601 1.332 0.888 0.546 0.600 0.400 CB 1.020 Z: 6 2.901 1.492 0.123 0.501 0.800 0.600 O 0.968 Z: 9 9.525 2.141 0.237 0.510 0.875 0.750 CB 1.439 Z: 8 7.830 1.635 0.504 0.415 0.857 0.571 N 1.534 10 residues pruned to eliminate duplicates Z: 6 2.275 1.396 0.382 0.271 0.800 0.600 CB 0.855 Z: 12 5.302 1.716 0.161 0.454 0.727 0.545 CB 1.157 Z: 6 7.188 1.587 0.852 0.450 0.800 0.600 N 1.439 Z: 9 5.473 1.472 0.351 0.493 0.750 0.500 CB 1.306 Z: 8 5.200 1.408 0.459 0.407 0.857 0.429 CB 1.231 Z: 10 5.184 1.840 -0.004 0.296 0.778 0.556 N 1.522 20 residues pruned to eliminate duplicates Z: 9 3.836 1.331 0.577 0.224 0.750 0.500 N 1.189 Z: 12 6.405 1.521 0.374 0.490 0.818 0.727 CB 1.141 12 residues pruned to eliminate duplicates Z: 6 2.868 1.888 0.398 0.343 0.600 0.400 CB 0.961 Z: 13 6.002 1.767 0.191 0.263 0.750 0.250 CB 1.440 Z: 12 4.046 1.564 0.230 0.277 0.636 0.273 O 1.283 Using tripeptides from previous cycle as seeds Z: 6 5.855 1.547 0.402 0.383 1.000 0.400 O 1.367 Z: 6 5.221 1.647 0.054 0.480 1.000 0.600 CB 1.373 Z: 6 8.196 1.795 0.364 0.701 1.000 0.600 CB 1.247 Z: 7 4.009 2.029 0.059 0.465 0.667 0.333 CB 1.184 6 residues pruned to eliminate duplicates Z: 7 5.926 2.003 0.092 0.612 0.833 0.500 CB 1.193 7 residues pruned to eliminate duplicates Z: 6 2.430 1.809 -0.119 0.363 0.600 0.400 CB 1.317 Z: 9 7.728 1.441 0.802 0.564 0.875 0.500 O 1.130 6 residues pruned to eliminate duplicates Z: 11 9.175 1.901 0.439 0.414 0.700 0.400 N 1.657 10 residues pruned to eliminate duplicates Z: 9 6.794 2.048 0.358 0.321 0.625 0.375 N 1.684 9 residues pruned to eliminate duplicates Z: 9 7.838 2.024 0.083 0.416 0.875 0.250 N 1.576 9 residues pruned to eliminate duplicates Z: 12 2.778 1.417 0.058 0.260 0.727 0.182 CB 1.010 Z: 6 3.318 1.886 -0.087 0.336 0.800 0.600 O 1.289 6 residues pruned to eliminate duplicates Z: 6 4.661 1.751 0.102 0.431 0.800 0.600 CB 1.449 6 residues pruned to eliminate duplicates Z: 12 5.746 1.772 0.318 0.142 0.909 0.182 CB 1.270 11 residues pruned to eliminate duplicates Z: 9 7.335 1.388 0.546 0.590 1.000 0.875 N 1.109 9 residues pruned to eliminate duplicates Z: 9 4.104 1.545 0.205 0.252 1.000 0.000 CB 1.036 7 residues pruned to eliminate duplicates Z: 6 4.943 1.402 0.548 0.608 1.000 0.600 O 0.919 6 residues pruned to eliminate duplicates Z: 7 3.862 1.670 0.556 0.303 0.667 0.167 CB 1.133 6 residues pruned to eliminate duplicates Z: 8 4.693 1.599 0.331 0.398 0.714 0.714 O 1.299 Z: 7 3.664 1.684 0.182 0.422 0.667 0.500 CB 1.222 7 residues pruned to eliminate duplicates Z: 7 2.984 1.574 0.600 0.204 0.500 0.500 N 1.374 7 residues pruned to eliminate duplicates Z: 6 3.785 1.586 0.087 0.517 0.800 0.600 CB 1.207 Z: 7 2.917 1.458 0.182 0.471 0.833 0.333 CB 0.853 7 residues pruned to eliminate duplicates Z: 15 5.343 1.636 0.078 0.287 0.857 0.286 CB 1.200 17 residues pruned to eliminate duplicates Z: 6 3.130 1.398 0.210 0.458 1.000 0.800 CB 0.863 6 residues pruned to eliminate duplicates Z: 6 2.943 1.630 0.115 0.100 1.000 0.600 CB 1.207 6 residues pruned to eliminate duplicates Z: 9 2.607 1.591 0.303 0.062 0.750 0.250 CB 1.054 9 residues pruned to eliminate duplicates Z: 11 3.634 1.640 0.209 0.148 0.800 0.200 CB 1.118 11 residues pruned to eliminate duplicates Z: 6 3.297 1.634 -0.065 0.497 0.800 0.600 CB 1.210 Z: 8 5.972 1.679 0.119 0.698 0.857 0.571 CB 1.170 6 residues pruned to eliminate duplicates Z: 10 12.021 1.839 0.624 0.810 0.889 0.556 CB 1.152 12 residues pruned to eliminate duplicates Z: 15 9.503 1.735 0.407 0.754 0.714 0.571 CB 1.161 15 residues pruned to eliminate duplicates Z: 11 11.889 1.825 0.564 0.852 0.800 0.600 CB 1.218 11 residues pruned to eliminate duplicates Z: 16 10.533 1.992 0.633 0.276 0.667 0.267 CB 1.617 13 residues pruned to eliminate duplicates Z: 13 10.538 1.888 0.475 0.710 0.750 0.583 CB 1.203 19 residues pruned to eliminate duplicates Z: 10 14.842 1.918 0.724 0.811 0.889 0.778 CB 1.283 10 residues pruned to eliminate duplicates Z: 13 7.237 1.889 0.269 0.572 0.667 0.417 CB 1.219 13 residues pruned to eliminate duplicates Z: 8 10.160 2.103 0.268 0.695 0.857 0.429 N 1.405 8 residues pruned to eliminate duplicates Z: 9 8.869 2.064 0.192 0.569 0.750 0.750 CB 1.590 9 residues pruned to eliminate duplicates Z: 16 9.606 2.084 0.203 0.445 0.667 0.400 CB 1.570 11 residues pruned to eliminate duplicates Z: 6 3.179 1.571 -0.006 0.358 0.800 0.000 CB 1.326 4 residues pruned to eliminate duplicates Z: 6 13.848 2.276 0.456 0.813 0.800 0.800 CB 1.781 13 residues pruned to eliminate duplicates Z: 10 15.421 1.918 0.486 0.786 0.889 0.667 CB 1.578 8 residues pruned to eliminate duplicates Z: 9 17.151 2.071 0.540 0.832 1.000 0.750 CB 1.427 11 residues pruned to eliminate duplicates Z: 11 13.408 1.852 0.465 0.699 1.000 0.500 CB 1.303 11 residues pruned to eliminate duplicates Z: 10 11.908 1.933 0.490 0.680 0.889 0.556 CB 1.314 10 residues pruned to eliminate duplicates Z: 12 10.410 1.858 0.215 0.730 0.909 0.818 CB 1.243 12 residues pruned to eliminate duplicates Z: 11 12.141 1.910 0.454 0.725 0.800 0.700 CB 1.411 11 residues pruned to eliminate duplicates Z: 10 15.980 1.985 0.423 0.818 1.000 0.556 CB 1.430 8 residues pruned to eliminate duplicates Z: 6 4.912 1.793 0.400 0.588 0.800 0.400 CB 1.005 Z: 7 5.766 1.797 0.256 0.724 0.667 0.500 CB 1.278 5 residues pruned to eliminate duplicates Z: 8 6.909 1.898 0.142 0.701 0.857 0.429 CB 1.171 6 residues pruned to eliminate duplicates Z: 8 6.867 1.966 0.090 0.651 0.857 0.571 CB 1.228 10 residues pruned to eliminate duplicates Z: 8 7.452 1.953 0.411 0.744 0.714 0.429 CB 1.150 Z: 12 4.767 1.795 0.305 0.560 0.636 0.455 CB 0.910 12 residues pruned to eliminate duplicates Z: 11 3.566 1.844 0.431 0.221 0.500 0.300 N 1.185 11 residues pruned to eliminate duplicates Z: 8 4.407 1.939 0.356 0.407 0.714 0.429 CB 0.978 8 residues pruned to eliminate duplicates Z: 12 9.208 2.097 0.392 0.576 0.818 0.273 N 1.081 Z: 11 11.483 1.939 0.287 0.731 0.900 0.500 CB 1.314 12 residues pruned to eliminate duplicates Z: 9 16.911 2.174 0.519 0.848 0.875 0.375 CB 1.535 9 residues pruned to eliminate duplicates Z: 19 17.140 2.166 0.414 0.720 0.833 0.444 CB 1.298 19 residues pruned to eliminate duplicates Z: 12 10.797 2.246 0.821 0.423 0.636 0.273 CB 1.355 12 residues pruned to eliminate duplicates Z: 9 19.280 2.512 0.843 0.625 0.875 0.125 CB 1.496 9 residues pruned to eliminate duplicates Z: 14 23.390 2.398 0.600 0.769 0.923 0.769 CB 1.443 17 residues pruned to eliminate duplicates Z: 12 17.298 2.348 0.513 0.713 0.818 0.727 CB 1.478 12 residues pruned to eliminate duplicates Z: 14 15.384 2.528 0.272 0.743 0.769 0.615 CB 1.389 27 residues pruned to eliminate duplicates Z: 18 29.331 2.349 0.452 0.882 1.000 0.824 CB 1.509 13 residues pruned to eliminate duplicates Z: 17 38.818 2.455 0.540 0.928 1.000 1.000 CB 1.798 27 residues pruned to eliminate duplicates Z: 18 26.093 2.251 0.705 0.844 0.824 0.529 CB 1.489 19 residues pruned to eliminate duplicates Z: 18 30.230 2.330 0.538 0.866 0.941 0.882 CB 1.591 18 residues pruned to eliminate duplicates Z: 12 22.734 2.402 0.411 0.811 0.909 0.727 CB 1.697 12 residues pruned to eliminate duplicates Z: 16 24.462 2.245 0.832 0.616 0.867 0.533 CB 1.588 16 residues pruned to eliminate duplicates Z: 16 17.326 2.390 0.593 0.682 0.733 0.600 CB 1.356 16 residues pruned to eliminate duplicates Z: 12 24.095 2.394 0.423 0.796 1.000 0.727 CB 1.646 12 residues pruned to eliminate duplicates Z: 19 11.182 1.971 0.304 0.334 0.833 0.444 O 1.474 10 residues pruned to eliminate duplicates Z: 8 4.250 2.047 0.187 0.325 0.571 0.429 CB 1.403 8 residues pruned to eliminate duplicates Z: 11 5.998 1.903 0.001 0.438 0.700 0.200 CB 1.516 10 residues pruned to eliminate duplicates Z: 7 9.167 2.019 0.183 0.701 0.833 0.167 CB 1.565 9 residues pruned to eliminate duplicates Z: 6 6.920 1.922 0.178 0.571 0.800 0.400 CB 1.595 6 residues pruned to eliminate duplicates Z: 8 8.374 1.850 0.183 0.746 0.857 0.571 CB 1.354 7 residues pruned to eliminate duplicates Z: 10 8.342 1.767 0.338 0.640 0.667 0.667 N 1.548 7 residues pruned to eliminate duplicates Z: 11 11.003 1.612 0.799 0.740 0.800 0.500 CB 1.210 11 residues pruned to eliminate duplicates Z: 12 10.895 1.781 0.382 0.596 0.818 0.636 N 1.488 12 residues pruned to eliminate duplicates Z: 9 5.832 1.823 -0.039 0.481 0.875 0.125 CB 1.372 Z: 6 2.181 1.646 0.057 0.430 0.600 0.200 CB 1.004 12 residues pruned to eliminate duplicates 184 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 6 D: 9 E: 6 F: 6 G: 8 H: 6 I: 8 J: 7 K: 6 L: 9 M: 7 N: 6 O: 9 P: 6 Q: 6 R: 8 S: 10 T: 8 U: 24 V: 15 CC for partial structure against native data = 12.37 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.593, Connect. = 0.657 for dens.mod. cycle 1 = 0.300, Contrast = 0.684, Connect. = 0.679 for dens.mod. cycle 2 = 0.300, Contrast = 0.705, Connect. = 0.707 for dens.mod. cycle 3 = 0.300, Contrast = 0.686, Connect. = 0.714 for dens.mod. cycle 4 = 0.300, Contrast = 0.675, Connect. = 0.719 for dens.mod. cycle 5 = 0.300, Contrast = 0.667, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.660, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.654, Connect. = 0.729 for dens.mod. cycle 8 = 0.300, Contrast = 0.649, Connect. = 0.731 for dens.mod. cycle 9 = 0.300, Contrast = 0.644, Connect. = 0.733 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1998 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 523 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 19.176 2.534 0.199 0.835 0.929 0.786 CB 1.360 B: 13 11.619 2.091 0.196 0.699 0.750 0.667 CB 1.492 13 residues pruned to eliminate duplicates C: 10 19.720 2.698 0.139 0.832 1.000 0.778 CB 1.606 D: 14 10.364 2.166 0.713 0.365 0.538 0.385 N 1.664 14 residues pruned to eliminate duplicates E: 9 9.646 2.289 0.185 0.666 0.750 0.750 CB 1.438 19 residues pruned to eliminate duplicates F: 14 11.487 1.963 0.840 0.258 0.769 0.308 N 1.512 G: 7 8.624 2.259 -0.104 0.818 1.000 0.833 CB 1.320 7 residues pruned to eliminate duplicates H: 7 6.954 1.864 0.282 0.583 0.833 0.667 N 1.317 I: 13 19.596 2.353 0.664 0.685 0.833 0.333 CB 1.463 13 residues pruned to eliminate duplicates J: 7 15.921 2.760 0.452 0.819 1.000 0.833 CB 1.229 K: 7 7.676 2.313 0.742 0.591 1.000 0.500 CB 0.713 L: 12 4.947 1.584 -0.063 0.333 0.909 0.364 CB 1.327 M: 6 5.897 2.091 0.501 0.397 0.600 0.600 N 1.561 N: 11 5.926 1.742 0.181 0.533 0.600 0.300 O 1.469 O: 11 5.751 1.723 0.058 0.361 0.800 0.400 N 1.448 12 residues pruned to eliminate duplicates P: 6 2.520 1.493 0.743 0.286 0.600 0.400 CB 0.918 Q: 9 10.831 2.327 0.309 0.405 0.875 0.375 CB 1.587 9 residues pruned to eliminate duplicates R: 9 4.110 1.836 0.052 0.489 0.750 0.250 CB 1.014 S: 6 6.708 1.853 0.612 0.360 0.800 0.400 O 1.460 11 residues pruned to eliminate duplicates T: 19 17.670 2.288 0.335 0.799 0.889 0.667 CB 1.181 18 residues pruned to eliminate duplicates U: 13 7.300 2.089 0.431 0.283 0.750 0.333 CB 1.201 V: 7 7.700 2.017 -0.093 0.586 1.000 0.667 CB 1.583 W: 8 3.988 1.860 0.087 0.307 0.714 0.286 CB 1.294 X: 6 3.150 1.555 0.151 0.330 0.800 0.600 N 1.185 Y: 6 7.167 1.693 0.594 0.402 1.000 0.600 CB 1.316 Z: 6 2.602 1.589 -0.010 0.434 0.600 0.400 O 1.320 Z: 18 7.010 1.861 0.378 0.168 0.647 0.353 O 1.532 Z: 8 3.138 1.850 0.189 0.211 0.571 0.429 CB 1.326 Z: 6 3.121 1.603 0.323 0.194 0.800 0.200 CB 1.184 Z: 6 4.086 1.531 0.528 0.269 0.800 0.800 O 1.270 Z: 9 22.927 2.408 0.725 0.770 1.000 0.625 CB 1.536 7 residues pruned to eliminate duplicates Z: 9 9.990 1.830 0.303 0.543 1.000 0.500 CB 1.420 Z: 6 4.663 1.742 -0.013 0.532 1.000 0.600 O 1.176 Z: 6 6.552 1.684 0.532 0.578 0.800 0.600 CB 1.317 6 residues pruned to eliminate duplicates Z: 7 4.858 1.807 0.159 0.286 0.833 0.667 CB 1.445 Z: 7 2.727 1.456 0.165 0.083 1.000 0.333 N 1.124 Z: 6 4.520 1.927 0.185 0.410 0.600 0.600 N 1.621 6 1.749 1.336 0.688 0.467 0.800 0.400 CB 0.448 ? Z: 8 5.780 1.398 1.017 0.507 0.714 0.286 N 1.077 Z: 6 5.243 1.821 0.566 0.709 0.800 0.200 CB 0.850 Z: 11 6.961 2.229 0.840 0.399 0.600 0.400 CB 0.995 9 residues pruned to eliminate duplicates Z: 6 8.460 1.547 0.429 0.800 1.000 0.800 CB 1.316 Z: 7 5.163 1.756 0.225 0.519 0.833 0.667 CB 1.154 Z: 10 4.113 1.718 0.294 0.266 0.667 0.556 CB 1.208 Z: 7 3.338 1.598 0.314 0.441 0.500 0.500 CB 1.380 Z: 7 10.053 1.992 0.090 0.627 1.000 0.833 CB 1.677 6 residues pruned to eliminate duplicates Z: 10 2.835 1.616 0.204 0.175 0.556 0.222 CB 1.296 6 0.996 1.150 0.612 0.517 0.800 0.400 CB 0.295 ? Z: 6 3.126 1.350 0.467 0.706 0.600 0.400 O 0.975 Z: 7 5.886 1.863 0.213 0.448 0.833 0.667 CB 1.346 Z: 6 5.960 1.349 0.377 0.820 1.000 0.800 CB 1.087 6 1.692 1.228 -0.052 0.316 0.800 0.400 N 0.996 ? Z: 8 7.743 1.762 0.537 0.590 0.857 0.571 CA 1.158 Z: 8 4.667 1.630 0.578 0.436 0.714 0.286 N 1.026 6 1.931 1.339 0.273 0.289 0.600 0.600 CB 1.070 ? Z: 6 3.411 1.439 0.355 0.774 0.800 0.800 CB 0.767 Z: 11 7.526 2.212 0.493 0.484 0.900 0.600 CB 0.813 11 residues pruned to eliminate duplicates Z: 7 2.117 1.550 -0.106 0.271 0.833 0.500 CB 0.971 Z: 11 16.603 2.572 0.591 0.821 0.900 0.800 CB 1.080 7 residues pruned to eliminate duplicates Z: 9 4.483 1.340 0.477 0.553 0.625 0.375 CA 1.217 Z: 10 5.068 1.533 0.044 0.508 0.889 0.667 CB 1.178 Z: 11 4.813 1.585 0.187 0.297 0.800 0.300 CB 1.269 6 1.291 1.481 -0.028 0.157 0.600 0.200 CB 1.018 ? Z: 7 3.921 1.556 0.174 0.492 1.000 0.667 CB 0.884 Z: 6 2.814 1.287 0.474 0.372 0.800 0.400 N 0.951 Z: 7 3.035 1.510 0.054 0.374 0.833 0.500 CB 1.070 Z: 8 3.005 1.325 0.527 0.171 0.714 0.429 CB 1.172 Z: 6 3.796 1.820 0.158 0.443 0.600 0.600 N 1.423 Z: 9 6.999 1.387 0.390 0.866 1.000 0.750 CB 0.940 6 residues pruned to eliminate duplicates Z: 7 3.464 1.509 -0.071 0.524 0.833 0.333 CB 1.182 Z: 9 3.519 1.398 0.608 0.280 0.625 0.375 CB 1.136 Z: 7 2.557 1.271 0.430 0.401 0.833 0.833 CB 0.765 Z: 7 2.146 1.546 0.126 0.238 0.833 0.667 N 0.818 Z: 7 2.224 1.367 0.633 0.230 0.500 0.333 CB 1.115 Z: 6 2.011 1.421 -0.145 0.378 0.800 0.600 CB 1.054 Z: 6 4.956 1.350 0.929 0.765 0.800 0.800 N 0.841 Z: 7 3.003 1.262 -0.050 0.627 0.833 0.333 CB 1.089 Z: 6 2.065 1.508 0.188 0.318 0.800 0.400 CB 0.788 Z: 8 6.561 1.893 0.004 0.649 0.714 0.286 N 1.591 Z: 7 3.017 1.489 0.159 0.255 0.833 0.333 O 1.134 Z: 13 3.803 1.330 0.240 0.253 0.750 0.417 O 1.178 Z: 13 4.532 1.470 0.267 0.242 0.833 0.583 CB 1.136 Z: 6 2.704 1.802 0.365 0.433 0.800 0.200 CB 0.659 Z: 6 3.005 1.027 0.831 0.737 1.000 0.600 N 0.578 Z: 7 3.586 1.608 0.149 0.388 0.833 0.500 CB 1.071 Z: 9 3.944 1.586 0.217 0.369 0.625 0.250 N 1.331 Z: 8 8.671 1.783 0.352 0.426 0.857 0.571 CB 1.714 Z: 6 3.262 1.784 0.242 0.248 0.800 0.400 CB 1.100 Z: 7 2.867 1.453 0.256 0.382 0.833 0.667 CB 0.873 Z: 6 2.142 1.371 0.073 0.436 0.800 0.400 CB 0.869 Z: 6 2.632 1.876 -0.086 0.286 0.600 0.200 CB 1.456 Z: 11 5.349 1.791 0.594 0.271 0.800 0.500 CB 0.961 Z: 6 3.846 1.605 0.087 0.213 1.000 0.400 N 1.384 Z: 10 3.107 1.290 0.346 0.296 0.667 0.333 O 1.123 Z: 7 3.840 1.553 0.277 0.289 1.000 0.500 CB 1.002 Z: 10 11.276 1.953 0.999 0.556 0.778 0.556 O 1.172 Z: 9 2.173 1.248 0.242 0.189 0.750 0.375 CB 0.958 Z: 6 2.176 1.464 0.431 0.227 0.600 0.400 O 1.065 5 residues pruned to eliminate duplicates Z: 7 2.517 1.331 0.241 0.312 0.667 0.500 O 1.150 6 1.933 1.547 0.485 0.289 0.800 0.600 CB 0.596 ? Z: 7 4.928 1.672 0.499 0.481 0.667 0.333 CB 1.228 Z: 7 3.354 1.400 0.345 0.301 0.833 0.667 N 1.090 Z: 13 6.235 1.925 0.759 0.275 0.667 0.417 CB 1.029 Z: 8 3.758 1.757 0.279 0.328 0.714 0.714 CB 1.068 Z: 6 2.761 1.436 -0.117 0.530 0.800 0.600 CB 1.181 Z: 8 4.441 1.507 0.236 0.395 0.857 0.429 N 1.175 Using tripeptides from previous cycle as seeds Z: 8 7.730 1.863 0.142 0.532 1.000 0.571 N 1.332 8 residues pruned to eliminate duplicates Z: 6 3.135 1.343 0.125 0.523 0.800 0.600 O 1.134 Z: 6 3.358 1.540 0.728 0.322 1.000 0.600 N 0.686 Z: 6 3.137 1.491 0.555 0.210 0.600 0.200 N 1.421 Z: 6 2.772 1.505 0.243 0.242 0.800 0.400 CB 1.116 Z: 6 3.622 1.517 -0.095 0.580 1.000 0.800 CB 1.093 6 residues pruned to eliminate duplicates Z: 6 2.263 1.366 0.067 0.378 0.800 0.600 CB 0.988 Z: 6 5.859 1.788 0.062 0.364 1.000 0.400 O 1.595 Z: 9 6.512 1.994 0.009 0.433 0.750 0.500 CB 1.635 14 residues pruned to eliminate duplicates Z: 6 4.087 1.655 0.058 0.723 0.600 0.200 CB 1.422 Z: 6 5.129 1.760 0.259 0.557 0.800 0.200 O 1.225 5 residues pruned to eliminate duplicates Z: 7 5.086 1.678 0.002 0.799 0.833 0.833 CB 1.141 7 residues pruned to eliminate duplicates Z: 7 5.378 1.551 0.644 0.365 0.833 0.333 CB 1.195 Z: 6 3.626 1.502 0.360 0.468 0.800 0.600 CB 1.026 Z: 8 5.272 1.230 0.997 0.392 0.857 0.429 N 1.061 Z: 9 7.528 1.862 0.275 0.771 0.875 0.750 CB 1.008 Z: 9 11.490 2.032 0.408 0.749 0.875 0.625 CB 1.300 9 residues pruned to eliminate duplicates Z: 9 9.094 1.867 0.593 0.703 0.750 0.500 CB 1.198 9 residues pruned to eliminate duplicates Z: 9 10.942 2.054 0.271 0.875 1.000 1.000 CB 1.077 9 residues pruned to eliminate duplicates Z: 8 5.520 1.666 0.378 0.531 0.714 0.286 N 1.234 Z: 12 14.822 1.798 0.469 0.899 1.000 0.818 CB 1.209 17 residues pruned to eliminate duplicates Z: 11 8.882 1.816 0.313 0.739 0.800 0.600 CB 1.189 11 residues pruned to eliminate duplicates Z: 6 2.899 2.121 0.369 0.340 0.400 0.400 CB 1.328 Z: 6 3.763 1.840 0.547 0.613 0.600 0.600 CB 0.885 6 residues pruned to eliminate duplicates Z: 6 6.534 1.713 0.876 0.745 1.000 0.400 CB 0.730 6 residues pruned to eliminate duplicates Z: 15 18.801 2.423 0.127 0.797 0.929 0.643 CB 1.527 15 residues pruned to eliminate duplicates Z: 14 8.901 2.550 0.304 0.532 0.692 0.538 CB 1.039 14 residues pruned to eliminate duplicates Z: 9 17.547 2.633 0.526 0.596 0.750 0.500 CB 1.879 9 residues pruned to eliminate duplicates Z: 13 19.602 2.579 0.467 0.471 0.750 0.667 CB 2.053 13 residues pruned to eliminate duplicates Z: 16 11.460 2.383 0.359 0.405 0.600 0.467 CB 1.682 Z: 18 27.630 2.449 0.250 0.845 1.000 0.824 CB 1.627 34 residues pruned to eliminate duplicates Z: 13 30.891 2.597 0.507 0.831 0.917 0.667 CB 1.867 17 residues pruned to eliminate duplicates Z: 13 21.833 2.385 0.880 0.763 0.833 0.500 CB 1.335 9 residues pruned to eliminate duplicates Z: 19 30.905 2.423 0.621 0.904 1.000 0.778 CB 1.321 17 residues pruned to eliminate duplicates Z: 20 25.944 2.366 0.481 0.859 0.947 0.737 CB 1.320 20 residues pruned to eliminate duplicates Z: 16 11.236 2.625 0.411 0.495 0.600 0.400 CB 1.312 16 residues pruned to eliminate duplicates Z: 13 20.621 2.313 0.648 0.724 0.917 0.667 CB 1.392 13 residues pruned to eliminate duplicates Z: 6 8.053 1.964 0.442 0.485 0.800 0.400 O 1.615 6 residues pruned to eliminate duplicates Z: 6 7.039 1.919 0.208 0.568 0.800 0.400 O 1.589 6 residues pruned to eliminate duplicates Z: 10 8.677 1.900 0.217 0.510 0.778 0.444 N 1.593 10 residues pruned to eliminate duplicates Z: 9 2.792 1.918 0.596 0.065 0.500 0.125 CB 1.141 9 residues pruned to eliminate duplicates Z: 9 3.489 1.914 0.420 0.132 0.500 0.125 N 1.437 9 residues pruned to eliminate duplicates Z: 20 9.216 2.005 0.563 0.360 0.579 0.316 CB 1.355 Z: 6 3.616 1.578 0.209 0.586 1.000 0.600 CB 0.781 Z: 6 6.980 1.512 0.575 0.779 1.000 0.600 O 1.025 6 residues pruned to eliminate duplicates Z: 9 3.485 1.933 0.125 0.374 0.500 0.250 CB 1.297 Z: 6 5.757 2.119 -0.226 0.734 1.000 0.600 CB 1.272 Z: 6 2.981 2.137 -0.210 0.577 0.600 0.400 CB 1.222 6 residues pruned to eliminate duplicates Z: 8 5.420 1.951 0.301 0.727 0.429 0.143 N 1.535 10 residues pruned to eliminate duplicates Z: 6 6.969 2.040 0.330 0.646 0.800 0.600 CB 1.253 6 residues pruned to eliminate duplicates Z: 11 6.844 1.929 0.114 0.458 0.700 0.300 CB 1.503 14 residues pruned to eliminate duplicates Z: 8 7.543 1.982 0.151 0.667 0.857 0.429 CB 1.248 8 residues pruned to eliminate duplicates Z: 10 11.354 1.861 0.303 0.594 1.000 0.444 CB 1.426 9 residues pruned to eliminate duplicates Z: 11 9.203 1.662 0.421 0.584 0.900 0.400 O 1.263 8 residues pruned to eliminate duplicates 199 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 6 D: 10 E: 11 F: 6 G: 7 H: 6 I: 7 J: 10 K: 7 L: 7 M: 8 N: 11 O: 8 P: 6 Q: 8 R: 12 S: 6 T: 20 U: 13 V: 14 CC for partial structure against native data = 11.47 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.571, Connect. = 0.660 for dens.mod. cycle 1 = 0.300, Contrast = 0.664, Connect. = 0.679 for dens.mod. cycle 2 = 0.300, Contrast = 0.686, Connect. = 0.706 for dens.mod. cycle 3 = 0.300, Contrast = 0.671, Connect. = 0.714 for dens.mod. cycle 4 = 0.300, Contrast = 0.663, Connect. = 0.718 for dens.mod. cycle 5 = 0.300, Contrast = 0.656, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.651, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.646, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.643, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.640, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1990 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 548 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 9.271 2.537 -0.011 0.607 0.800 0.800 CB 1.866 B: 10 16.802 2.529 0.851 0.836 0.778 0.556 CB 1.152 C: 10 13.593 2.194 0.755 0.390 0.889 0.556 CB 1.488 D: 8 11.718 2.408 0.225 0.777 1.000 0.857 CB 1.176 15 residues pruned to eliminate duplicates E: 14 24.275 2.535 0.611 0.874 1.000 0.846 CB 1.200 13 residues pruned to eliminate duplicates F: 19 21.583 2.331 0.728 0.742 0.833 0.556 CB 1.221 16 residues pruned to eliminate duplicates G: 6 8.133 2.269 0.439 0.576 0.800 0.800 CB 1.294 H: 9 5.705 2.329 0.020 0.609 0.625 0.500 CB 1.225 8 residues pruned to eliminate duplicates I: 6 3.657 2.084 0.116 0.299 0.600 0.400 O 1.467 J: 15 17.874 2.501 0.526 0.864 0.929 0.714 CB 0.988 15 residues pruned to eliminate duplicates K: 6 5.065 1.721 0.530 0.284 0.800 0.600 N 1.370 L: 15 14.080 2.198 0.625 0.361 0.786 0.214 CB 1.557 M: 6 6.605 1.844 0.598 0.547 0.600 0.400 CB 1.595 N: 6 8.508 1.820 0.141 0.673 1.000 0.600 N 1.563 O: 6 10.236 2.047 0.182 0.732 1.000 0.600 CB 1.536 6 residues pruned to eliminate duplicates P: 8 4.354 1.827 -0.077 0.557 1.000 0.714 CB 0.923 Q: 9 13.883 2.004 0.270 0.592 1.000 0.500 CB 1.765 R: 9 6.897 1.602 0.243 0.446 1.000 0.500 N 1.294 S: 14 8.068 1.684 0.238 0.655 0.846 0.385 CB 1.099 T: 10 7.707 2.117 0.593 0.500 0.778 0.667 CB 0.979 U: 10 4.372 1.781 -0.192 0.477 0.778 0.556 CB 1.332 V: 18 9.410 1.896 0.046 0.433 0.824 0.471 N 1.498 W: 7 10.697 2.346 0.110 0.813 1.000 0.833 CB 1.277 X: 10 6.656 1.744 0.197 0.384 1.000 0.222 CB 1.203 Y: 6 4.933 2.022 0.084 0.298 0.800 0.600 CB 1.577 Z: 6 5.181 1.692 0.369 0.352 0.800 0.600 O 1.467 Z: 7 2.792 1.578 0.294 0.126 0.667 0.333 N 1.338 Z: 8 3.701 1.589 0.047 0.395 0.857 0.571 CB 1.095 Z: 9 12.352 2.314 0.277 0.710 0.750 0.625 CB 1.628 Z: 6 4.426 1.805 0.146 0.285 1.000 0.600 N 1.219 Z: 7 3.933 1.800 0.207 0.199 0.667 0.333 CB 1.586 7 residues pruned to eliminate duplicates Z: 10 9.362 1.839 0.240 0.322 1.000 0.556 O 1.665 10 residues pruned to eliminate duplicates Z: 10 7.680 1.748 0.305 0.334 1.000 0.333 CB 1.346 10 residues pruned to eliminate duplicates Z: 7 4.496 2.077 0.154 0.333 0.500 0.167 O 1.838 6 residues pruned to eliminate duplicates Z: 10 4.269 1.771 0.119 0.371 0.889 0.333 CB 0.928 8 residues pruned to eliminate duplicates Z: 9 4.127 1.537 0.206 0.285 0.750 0.500 CB 1.337 Z: 11 6.265 1.777 0.126 0.286 0.900 0.300 N 1.400 Z: 7 3.805 1.810 -0.230 0.595 0.833 0.667 CB 1.222 Z: 7 4.136 1.520 0.532 0.344 0.667 0.333 O 1.289 Z: 9 9.514 2.413 0.816 0.247 0.750 0.500 CB 1.369 13 residues pruned to eliminate duplicates Z: 8 5.605 1.875 0.248 0.379 0.714 0.571 CB 1.441 Z: 7 13.002 2.627 0.673 0.680 0.667 0.333 N 1.536 Z: 9 4.546 1.687 0.202 0.400 0.625 0.375 CB 1.409 Z: 6 2.882 1.905 0.739 0.100 0.400 0.200 CB 1.622 Z: 7 4.102 1.747 0.053 0.407 0.833 0.333 CB 1.204 Z: 6 6.612 2.477 0.124 0.584 0.600 0.200 O 1.633 6 residues pruned to eliminate duplicates Z: 15 18.424 2.522 0.235 0.758 0.857 0.571 CB 1.466 15 residues pruned to eliminate duplicates Z: 16 12.043 2.495 0.224 0.685 0.800 0.533 CB 1.074 16 residues pruned to eliminate duplicates Z: 7 2.118 1.393 0.397 0.264 0.667 0.500 CB 0.873 6 1.321 1.522 -0.075 0.233 0.600 0.600 CB 0.953 ? Z: 10 3.953 1.597 -0.093 0.459 0.889 0.556 CB 1.067 Z: 8 6.308 1.479 0.382 0.669 0.857 0.429 CB 1.164 Z: 7 5.092 1.538 0.225 0.568 0.833 0.500 CB 1.239 Z: 9 7.824 1.814 0.451 0.474 0.875 0.375 CB 1.233 9 residues pruned to eliminate duplicates Z: 6 5.327 1.697 1.146 0.100 0.800 0.600 N 1.362 Z: 8 4.063 1.679 -0.122 0.434 1.000 0.571 CB 1.116 Z: 7 3.105 1.685 -0.040 0.640 0.667 0.333 CB 1.031 Z: 10 7.009 1.576 0.595 0.285 0.889 0.222 CB 1.331 Z: 7 4.202 1.589 0.058 0.427 0.833 0.500 N 1.320 Z: 10 3.845 1.805 -0.072 0.290 0.667 0.333 CB 1.453 10 residues pruned to eliminate duplicates Z: 7 3.392 1.425 0.342 0.444 0.667 0.667 CB 1.151 Z: 7 3.461 1.638 0.138 0.209 0.833 0.500 CB 1.282 Z: 7 2.658 1.614 -0.004 0.301 0.667 0.333 O 1.264 Z: 9 3.452 1.468 0.096 0.581 0.625 0.500 O 1.124 9 residues pruned to eliminate duplicates Z: 8 2.123 1.577 0.102 0.202 0.571 0.286 CB 1.151 Z: 6 5.172 1.553 0.192 0.619 0.800 0.600 O 1.396 Z: 6 2.271 1.666 0.351 0.436 0.600 0.400 O 0.803 Z: 8 5.268 1.238 1.077 0.523 0.857 0.429 N 0.883 Z: 8 5.902 1.567 0.315 0.547 0.714 0.429 N 1.448 7 residues pruned to eliminate duplicates Z: 15 10.023 2.160 0.486 0.232 0.714 0.357 O 1.597 15 residues pruned to eliminate duplicates Z: 7 2.419 1.475 -0.072 0.525 0.667 0.500 N 1.056 Z: 6 2.896 1.602 0.266 0.279 0.800 0.600 CB 1.024 Z: 10 6.596 1.677 -0.029 0.468 1.000 0.444 O 1.395 10 residues pruned to eliminate duplicates Z: 7 2.151 1.548 -0.017 0.245 0.667 0.500 CB 1.163 7 residues pruned to eliminate duplicates Z: 20 16.787 2.242 0.443 0.753 0.895 0.632 CB 1.062 20 residues pruned to eliminate duplicates Z: 6 2.343 1.216 0.566 0.685 0.800 0.400 N 0.580 Z: 9 2.400 1.273 0.861 0.247 0.500 0.375 CB 0.960 Z: 7 3.151 1.450 0.321 0.339 0.667 0.500 CB 1.201 Z: 10 3.993 1.785 0.353 0.310 0.444 0.333 O 1.530 10 residues pruned to eliminate duplicates Z: 8 5.103 1.653 0.281 0.426 0.714 0.571 CB 1.377 Z: 6 2.580 1.331 0.149 0.581 0.600 0.600 C 1.163 Z: 10 2.435 1.135 0.298 0.432 0.778 0.667 N 0.759 7 residues pruned to eliminate duplicates Z: 8 2.001 1.557 1.030 0.209 0.571 0.143 N 0.591 Z: 12 7.408 1.863 0.264 0.473 0.727 0.545 CB 1.341 10 residues pruned to eliminate duplicates Z: 7 2.970 1.668 0.095 0.247 0.667 0.500 CB 1.334 Z: 8 5.257 1.715 0.416 0.335 0.714 0.429 O 1.373 Z: 7 3.621 1.379 0.720 0.438 0.667 0.667 N 0.996 Z: 6 2.385 1.595 0.013 0.448 0.800 0.400 CB 0.871 Z: 7 4.753 1.359 0.528 0.491 1.000 0.667 O 0.943 Z: 6 4.037 1.717 0.241 0.488 0.800 0.600 CB 1.071 13 residues pruned to eliminate duplicates Z: 7 3.282 1.464 0.460 0.381 0.667 0.167 CB 1.067 Z: 7 7.107 1.522 0.568 0.642 0.833 0.500 N 1.277 6 1.323 1.536 -0.168 0.206 0.600 0.600 CB 1.094 ? 7 1.710 1.286 0.454 0.224 0.667 0.167 CB 0.773 ? Using tripeptides from previous cycle as seeds Z: 6 4.898 1.979 -0.001 0.235 1.000 0.200 O 1.507 8 residues pruned to eliminate duplicates Z: 6 8.512 1.829 0.371 0.476 1.000 0.000 O 1.555 6 residues pruned to eliminate duplicates Z: 6 3.459 1.429 -0.050 0.533 1.000 0.200 N 1.103 Z: 6 4.564 1.630 0.135 0.310 1.000 0.400 O 1.361 Z: 6 5.385 1.542 0.507 0.651 0.800 0.400 CB 1.126 Z: 6 2.084 1.471 0.324 0.669 0.600 0.400 CB 0.682 Z: 7 2.928 1.398 0.482 0.336 0.833 0.667 CB 0.829 Z: 6 3.831 1.337 0.657 0.319 0.800 0.600 CA 1.180 Z: 6 4.156 1.552 0.348 0.142 1.000 0.600 CB 1.384 Z: 6 2.583 1.379 0.162 0.144 1.000 0.400 O 1.119 6 residues pruned to eliminate duplicates Z: 9 8.775 1.846 0.467 0.483 0.875 0.625 CB 1.332 7 residues pruned to eliminate duplicates Z: 7 6.215 1.657 0.533 0.546 0.833 0.500 CB 1.146 6 residues pruned to eliminate duplicates Z: 6 4.746 1.626 0.672 0.410 1.000 0.400 CB 0.858 Z: 8 3.313 1.637 0.653 0.255 0.429 0.143 CB 1.429 Z: 6 2.490 1.572 0.400 0.272 0.600 0.400 O 1.092 6 residues pruned to eliminate duplicates Z: 12 8.788 1.750 0.235 0.403 0.909 0.545 CB 1.493 17 residues pruned to eliminate duplicates Z: 6 2.629 1.445 0.573 0.326 0.600 0.000 CB 1.044 Z: 6 3.395 1.231 0.497 0.412 1.000 0.600 N 0.903 5 residues pruned to eliminate duplicates Z: 6 7.102 1.576 0.524 0.473 1.000 0.800 N 1.359 12 residues pruned to eliminate duplicates Z: 6 5.118 1.460 0.928 0.669 0.600 0.600 CB 1.160 Z: 9 13.179 1.913 0.420 0.692 0.875 0.500 O 1.644 Z: 8 11.967 2.059 0.504 0.851 0.857 0.857 CB 1.261 8 residues pruned to eliminate duplicates Z: 9 11.058 1.923 0.284 0.762 1.000 0.625 CB 1.254 9 residues pruned to eliminate duplicates Z: 7 10.322 2.045 0.398 0.815 0.833 0.833 CB 1.345 7 residues pruned to eliminate duplicates Z: 10 10.632 2.002 0.289 0.823 0.889 0.889 CB 1.168 10 residues pruned to eliminate duplicates Z: 13 13.994 1.841 0.510 0.666 1.000 0.750 CB 1.246 9 residues pruned to eliminate duplicates Z: 11 16.301 1.923 0.569 0.901 1.000 0.800 CB 1.219 13 residues pruned to eliminate duplicates Z: 11 17.206 1.920 0.600 0.880 1.000 1.000 CB 1.283 11 residues pruned to eliminate duplicates Z: 13 15.276 1.741 0.640 0.896 0.917 0.833 CB 1.207 11 residues pruned to eliminate duplicates Z: 13 15.372 1.779 0.430 0.882 1.000 0.917 CB 1.262 13 residues pruned to eliminate duplicates Z: 6 5.717 1.920 0.093 0.630 0.800 0.600 CB 1.348 Z: 10 11.672 1.818 0.441 0.785 0.889 0.667 CB 1.300 6 residues pruned to eliminate duplicates Z: 8 14.462 2.576 0.323 0.753 0.857 0.571 CB 1.493 8 residues pruned to eliminate duplicates Z: 11 17.438 2.559 0.633 0.388 0.900 0.400 CB 1.651 11 residues pruned to eliminate duplicates Z: 10 20.639 2.618 0.688 0.448 0.889 0.333 N 1.849 10 residues pruned to eliminate duplicates Z: 9 22.847 2.841 0.664 0.545 0.750 0.375 CB 2.180 9 residues pruned to eliminate duplicates Z: 10 19.284 2.831 0.325 0.536 0.889 0.444 CB 1.861 10 residues pruned to eliminate duplicates Z: 13 16.581 2.647 0.397 0.628 0.833 0.583 CB 1.377 13 residues pruned to eliminate duplicates Z: 12 21.584 2.563 0.400 0.684 0.909 0.636 CB 1.685 12 residues pruned to eliminate duplicates Z: 15 26.268 2.416 0.588 0.768 0.857 0.714 CB 1.684 19 residues pruned to eliminate duplicates Z: 19 29.501 2.456 0.475 0.768 0.944 0.722 CB 1.604 14 residues pruned to eliminate duplicates Z: 18 38.549 2.565 0.409 0.862 1.000 0.882 CB 1.900 20 residues pruned to eliminate duplicates Z: 12 23.677 2.368 0.457 0.878 1.000 0.818 CB 1.502 10 residues pruned to eliminate duplicates Z: 13 25.175 2.350 0.610 0.834 0.917 0.667 CB 1.571 13 residues pruned to eliminate duplicates Z: 19 23.679 2.496 0.360 0.767 0.833 0.722 CB 1.557 19 residues pruned to eliminate duplicates Z: 11 12.033 2.331 0.362 0.615 0.800 0.500 CB 1.343 11 residues pruned to eliminate duplicates Z: 10 30.091 2.586 0.714 0.788 1.000 0.778 CB 1.757 10 residues pruned to eliminate duplicates Z: 14 18.324 2.239 0.609 0.482 0.846 0.308 CB 1.698 14 residues pruned to eliminate duplicates Z: 14 30.107 2.290 0.901 0.870 1.000 0.769 CB 1.401 14 residues pruned to eliminate duplicates Z: 6 6.993 1.891 0.773 0.641 0.600 0.400 CB 1.362 6 residues pruned to eliminate duplicates Z: 7 4.255 2.076 -0.101 0.598 0.667 0.333 CB 1.271 7 residues pruned to eliminate duplicates Z: 8 6.865 2.074 -0.030 0.600 0.857 0.143 CB 1.367 8 residues pruned to eliminate duplicates Z: 7 6.672 1.947 0.278 0.682 0.833 0.667 CB 1.112 7 residues pruned to eliminate duplicates Z: 9 7.966 1.921 0.362 0.565 0.875 0.375 CB 1.155 9 residues pruned to eliminate duplicates Z: 10 9.814 1.748 0.370 0.655 0.889 0.556 CB 1.332 10 residues pruned to eliminate duplicates Z: 7 6.842 1.539 0.639 0.674 0.833 0.500 N 1.133 7 residues pruned to eliminate duplicates Z: 8 5.428 1.637 0.532 0.614 0.714 0.286 CB 1.028 8 residues pruned to eliminate duplicates Z: 8 9.178 1.834 0.224 0.671 1.000 0.714 N 1.320 8 residues pruned to eliminate duplicates Z: 14 5.250 1.840 0.206 0.260 0.769 0.462 CB 1.121 9 residues pruned to eliminate duplicates Z: 8 4.361 1.823 0.390 0.339 0.714 0.571 CB 1.085 Z: 8 5.597 1.354 0.623 0.508 1.000 0.571 CB 0.955 Z: 7 7.008 1.497 0.479 0.653 1.000 0.333 N 1.121 7 residues pruned to eliminate duplicates Z: 6 4.787 1.644 0.514 0.425 0.800 0.400 CB 1.162 6 residues pruned to eliminate duplicates 6 1.584 1.661 0.477 0.100 0.600 0.200 CB 0.802 ? 217 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 9 D: 8 E: 9 F: 10 G: 6 H: 6 I: 8 J: 7 K: 7 L: 9 M: 7 N: 7 O: 8 P: 6 Q: 7 R: 6 S: 13 T: 13 U: 10 V: 20 W: 14 X: 8 Y: 6 CC for partial structure against native data = 13.70 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.579, Connect. = 0.659 for dens.mod. cycle 1 = 0.300, Contrast = 0.667, Connect. = 0.681 for dens.mod. cycle 2 = 0.300, Contrast = 0.692, Connect. = 0.708 for dens.mod. cycle 3 = 0.300, Contrast = 0.675, Connect. = 0.714 for dens.mod. cycle 4 = 0.300, Contrast = 0.663, Connect. = 0.719 for dens.mod. cycle 5 = 0.300, Contrast = 0.655, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.649, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.644, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.640, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.635, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1997 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 511 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 7.604 2.138 0.767 0.276 0.778 0.333 N 1.111 B: 10 7.934 2.188 1.075 0.183 0.556 0.333 N 1.534 C: 10 22.133 2.626 0.500 0.632 0.889 0.778 CB 1.862 D: 10 14.712 2.362 0.430 0.631 0.778 0.667 N 1.650 E: 8 2.265 2.009 1.146 0.210 0.429 0.286 CB 0.652 F: 13 20.062 2.504 0.407 0.874 1.000 0.750 CB 1.197 G: 15 21.210 2.424 0.466 0.865 0.929 0.714 CB 1.259 13 residues pruned to eliminate duplicates H: 6 8.840 2.087 0.042 0.590 1.000 0.600 O 1.668 I: 7 16.355 2.468 0.910 0.654 1.000 0.167 N 1.228 J: 15 17.188 2.366 0.686 0.566 0.857 0.714 CB 1.260 15 residues pruned to eliminate duplicates K: 8 4.012 1.598 0.388 0.253 0.714 0.429 O 1.270 L: 9 7.119 2.046 -0.042 0.307 0.875 0.500 N 1.819 M: 8 2.170 1.593 0.356 0.545 0.571 0.143 CB 0.636 N: 6 5.797 2.209 0.183 0.363 0.600 0.400 CB 1.915 6 residues pruned to eliminate duplicates O: 7 8.792 1.895 0.923 0.445 0.667 0.500 CB 1.563 P: 6 13.795 1.749 1.811 0.636 0.800 0.400 CA 1.381 Q: 13 3.778 1.701 0.004 0.262 0.667 0.417 CB 1.256 R: 8 15.840 2.189 0.577 0.613 0.857 0.714 CB 1.818 S: 15 13.567 2.402 0.428 0.717 0.714 0.714 CB 1.216 15 residues pruned to eliminate duplicates T: 10 5.255 1.810 0.176 0.398 0.778 0.333 CB 1.178 U: 7 7.457 1.981 0.382 0.439 0.833 0.500 CB 1.422 V: 8 7.182 1.817 0.143 0.487 0.857 0.429 CB 1.546 W: 7 4.014 1.762 0.746 0.207 0.500 0.167 CB 1.506 X: 7 3.666 2.070 -0.361 0.349 0.833 0.333 O 1.601 7 residues pruned to eliminate duplicates Y: 6 3.747 1.723 0.690 0.296 0.600 0.400 N 1.205 Z: 7 8.325 1.680 0.528 0.671 1.000 0.500 O 1.130 Z: 11 4.091 1.601 0.267 0.181 0.700 0.400 N 1.338 Z: 6 5.049 1.640 0.309 0.413 0.800 0.600 CB 1.439 Z: 8 4.446 1.676 0.187 0.430 0.714 0.571 N 1.272 Z: 7 6.391 2.004 -0.191 0.412 1.000 0.667 O 1.764 Z: 8 6.660 2.009 0.049 0.818 0.857 0.571 CB 1.057 Z: 6 7.251 2.095 0.323 0.393 0.800 0.600 CB 1.639 Z: 8 6.254 1.931 0.152 0.463 0.714 0.571 N 1.544 Z: 11 5.465 1.748 -0.055 0.344 0.800 0.200 O 1.549 Z: 6 2.960 2.060 -0.347 0.269 0.800 0.600 CB 1.601 Z: 7 7.621 1.902 0.476 0.809 1.000 0.833 CB 0.847 Z: 6 3.094 1.517 -0.022 0.297 1.000 1.000 O 1.170 Z: 6 3.629 1.538 0.143 0.443 0.800 0.400 O 1.225 Z: 8 3.965 1.737 0.246 0.292 0.714 0.429 CB 1.223 Z: 7 2.507 1.567 -0.054 0.461 0.833 0.500 CB 0.862 Z: 9 3.896 1.923 0.123 0.291 0.625 0.250 CB 1.291 15 residues pruned to eliminate duplicates Z: 10 3.570 1.734 0.082 0.281 0.778 0.556 CB 1.045 Z: 7 9.365 1.988 0.194 0.802 1.000 1.000 CB 1.237 Z: 7 2.001 1.942 -0.510 0.641 1.000 0.333 CB 0.753 Z: 9 14.178 1.894 0.607 0.751 1.000 0.500 O 1.316 Z: 9 6.729 1.734 0.353 0.465 0.750 0.375 N 1.401 Z: 6 2.978 1.492 0.176 0.675 0.600 0.400 CB 1.077 Z: 8 8.494 1.976 0.557 0.511 0.714 0.286 N 1.445 Z: 9 5.230 1.788 0.266 0.446 0.875 0.375 CB 0.987 Z: 6 7.099 1.970 0.461 0.451 0.800 0.600 CB 1.449 6 1.854 1.436 0.137 0.383 0.600 0.200 O 0.959 ? Z: 7 3.106 1.890 -0.153 0.363 0.667 0.167 N 1.377 Z: 8 2.572 1.449 0.213 0.270 0.714 0.286 CB 1.005 Z: 7 2.342 1.823 -0.221 0.084 0.833 0.333 CB 1.385 Z: 9 3.228 1.684 0.193 0.282 0.625 0.250 CB 1.162 Z: 6 2.363 1.618 0.101 0.400 0.600 0.400 CB 1.099 Z: 7 5.365 1.675 0.001 0.653 0.833 0.667 CB 1.359 Z: 7 2.534 1.461 0.178 0.320 0.667 0.500 CB 1.100 Z: 9 8.923 1.935 0.285 0.396 0.875 0.625 N 1.619 Z: 8 8.993 1.810 0.556 0.757 1.000 0.857 CB 0.960 Z: 10 3.470 1.717 -0.069 0.431 0.889 0.444 CB 0.874 Z: 6 3.157 1.729 0.007 0.278 0.800 0.400 O 1.304 Z: 7 6.467 1.455 0.557 0.643 1.000 0.500 CB 1.020 Z: 10 3.807 1.400 0.145 0.343 0.778 0.556 O 1.209 Z: 6 5.956 1.681 0.660 0.453 0.800 0.600 CB 1.253 Z: 6 4.665 1.544 0.408 0.521 0.800 0.400 CB 1.175 Z: 9 5.211 1.546 0.525 0.495 0.625 0.625 O 1.256 Z: 6 2.130 1.486 0.176 0.299 0.600 0.600 CB 1.137 Z: 6 4.482 1.555 0.552 0.474 0.800 0.600 CB 1.065 Z: 7 2.875 2.096 0.329 0.140 0.500 0.333 N 1.317 Z: 6 2.348 1.468 0.352 0.338 0.600 0.200 CB 1.052 6 1.460 1.232 0.920 0.303 0.400 0.400 CB 0.860 ? Z: 9 5.257 1.628 0.262 0.548 1.000 0.500 CB 0.864 Z: 7 2.356 0.967 0.651 0.608 0.833 0.500 N 0.653 Z: 10 9.632 2.181 0.258 0.384 0.778 0.556 CB 1.703 10 residues pruned to eliminate duplicates Z: 7 5.164 1.555 0.690 0.229 0.833 0.500 N 1.320 Z: 8 3.860 1.492 0.654 0.480 0.571 0.286 CB 1.056 Z: 6 3.425 1.199 0.753 0.635 1.000 0.400 N 0.642 6 0.949 1.363 0.308 0.139 0.600 0.400 O 0.621 ? Z: 6 4.078 1.130 0.982 0.571 0.800 0.400 CB 0.951 Z: 7 2.983 1.559 0.408 0.174 0.833 0.167 CB 0.987 Z: 9 3.880 1.703 0.024 0.290 0.750 0.500 CB 1.328 Z: 11 3.227 1.480 0.395 0.228 0.600 0.300 N 1.131 Z: 8 4.529 1.530 0.259 0.385 0.714 0.571 CB 1.405 Z: 6 2.708 1.489 0.081 0.294 0.800 0.400 CB 1.184 Z: 8 5.929 1.478 0.619 0.656 0.714 0.429 O 1.134 Z: 6 4.102 1.271 0.186 0.756 1.000 0.800 N 0.968 Z: 16 4.131 1.653 0.170 0.233 0.533 0.333 O 1.411 Z: 11 4.455 2.150 0.499 0.214 0.500 0.300 CB 1.224 Z: 6 7.774 1.988 -0.021 0.749 1.000 0.600 O 1.430 14 residues pruned to eliminate duplicates 9 1.740 1.503 0.124 0.186 0.500 0.375 CB 1.061 ? Z: 14 3.091 1.531 0.285 0.142 0.615 0.231 CB 1.103 Z: 7 3.044 1.664 0.254 0.370 0.500 0.167 CB 1.369 Z: 6 2.340 1.255 0.565 0.441 0.600 0.400 O 0.944 Z: 6 3.663 1.584 0.172 0.360 0.800 0.400 O 1.283 Z: 6 2.168 1.592 0.080 0.285 0.600 0.400 CB 1.198 Z: 6 3.057 1.551 0.296 0.433 0.600 0.400 CB 1.215 5 residues pruned to eliminate duplicates Z: 11 6.420 1.703 0.056 0.619 0.900 0.700 O 1.121 Z: 7 3.622 1.400 0.305 0.441 0.833 0.500 N 1.033 Z: 9 2.012 1.566 0.192 0.068 0.625 0.500 CB 1.073 Z: 11 4.029 1.490 0.420 0.201 0.800 0.400 CB 1.074 Z: 8 8.317 2.103 0.279 0.376 0.857 0.429 O 1.556 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 5.679 1.677 0.188 0.697 0.833 0.333 CB 1.167 Z: 7 5.617 1.634 0.686 0.778 0.833 0.500 CB 0.782 13 residues pruned to eliminate duplicates Z: 7 6.179 1.616 0.423 0.712 1.000 0.333 CB 0.906 7 residues pruned to eliminate duplicates Z: 7 4.879 1.577 0.595 0.702 0.833 0.333 CB 0.791 7 residues pruned to eliminate duplicates Z: 8 5.535 1.713 0.406 0.529 0.714 0.429 CB 1.182 5 residues pruned to eliminate duplicates Z: 6 3.693 1.711 -0.052 0.367 1.000 0.600 CB 1.175 6 residues pruned to eliminate duplicates Z: 9 4.930 2.037 -0.194 0.422 0.750 0.375 O 1.536 9 residues pruned to eliminate duplicates Z: 9 7.028 2.068 -0.128 0.417 0.875 0.500 CB 1.717 9 residues pruned to eliminate duplicates Z: 6 5.589 1.803 0.042 0.571 0.800 0.000 CB 1.554 5 residues pruned to eliminate duplicates Z: 7 3.102 1.751 0.338 0.340 0.500 0.167 CB 1.286 Z: 8 6.455 1.591 0.601 0.343 0.857 0.571 N 1.326 7 residues pruned to eliminate duplicates Z: 6 4.330 1.554 0.454 0.236 1.000 0.200 CB 1.165 6 residues pruned to eliminate duplicates Z: 12 4.731 1.561 0.505 0.254 0.636 0.273 N 1.266 8 residues pruned to eliminate duplicates Z: 7 3.553 1.317 0.427 0.477 0.833 0.333 O 0.948 Z: 10 5.553 1.302 0.420 0.464 0.889 0.333 O 1.168 13 residues pruned to eliminate duplicates Z: 8 7.091 1.518 0.399 0.559 0.857 0.286 N 1.390 8 residues pruned to eliminate duplicates Z: 8 4.587 1.345 0.340 0.602 0.857 0.571 CB 1.018 9 residues pruned to eliminate duplicates Z: 7 2.934 1.452 0.325 0.583 0.667 0.500 CB 0.862 7 residues pruned to eliminate duplicates 9 1.891 1.442 0.435 0.193 0.500 0.250 O 0.933 ? Z: 6 2.135 1.767 -0.066 0.252 0.600 0.400 CB 1.283 Z: 6 6.607 1.752 0.833 0.565 0.600 0.000 CB 1.440 Z: 7 4.952 1.488 0.253 0.555 0.833 0.667 CB 1.232 Z: 6 3.500 1.391 0.996 0.620 0.600 0.400 CB 0.839 5 residues pruned to eliminate duplicates Z: 6 6.196 2.051 0.281 0.234 0.800 0.200 O 1.798 6 residues pruned to eliminate duplicates Z: 7 11.354 2.169 0.069 0.642 1.000 0.500 O 1.750 13 residues pruned to eliminate duplicates Z: 10 8.091 1.930 0.447 0.684 0.778 0.444 CB 1.049 10 residues pruned to eliminate duplicates Z: 6 8.397 2.018 0.295 0.746 0.800 0.800 CB 1.442 6 residues pruned to eliminate duplicates Z: 9 14.700 2.006 0.304 0.661 1.000 0.625 N 1.711 9 residues pruned to eliminate duplicates Z: 11 10.752 1.969 0.365 0.698 0.800 0.700 CB 1.320 9 residues pruned to eliminate duplicates Z: 9 9.015 1.782 0.689 0.807 0.750 0.500 CB 1.080 8 residues pruned to eliminate duplicates Z: 11 14.898 1.855 0.607 0.818 0.900 0.600 CB 1.333 11 residues pruned to eliminate duplicates Z: 12 13.204 1.869 0.461 0.817 0.909 0.545 CB 1.217 12 residues pruned to eliminate duplicates Z: 10 8.359 1.857 0.270 0.627 0.778 0.667 CB 1.348 10 residues pruned to eliminate duplicates Z: 6 4.078 1.538 1.021 0.318 0.600 0.400 N 1.196 Z: 6 8.581 1.632 0.425 0.781 1.000 0.800 O 1.289 11 residues pruned to eliminate duplicates Z: 11 10.144 1.733 1.034 0.739 0.800 0.500 CB 0.918 11 residues pruned to eliminate duplicates Z: 17 8.690 1.601 0.491 0.687 0.812 0.375 CB 0.944 7 residues pruned to eliminate duplicates Z: 7 3.521 2.034 0.026 0.551 0.500 0.333 CB 1.310 7 residues pruned to eliminate duplicates Z: 7 6.901 2.063 0.662 0.628 0.500 0.333 N 1.456 7 residues pruned to eliminate duplicates Z: 11 6.786 1.947 0.040 0.523 0.700 0.500 CB 1.479 11 residues pruned to eliminate duplicates Z: 7 11.023 2.113 0.224 0.877 1.000 0.833 CB 1.264 7 residues pruned to eliminate duplicates Z: 9 6.479 1.876 0.578 0.447 0.625 0.500 CB 1.307 13 residues pruned to eliminate duplicates Z: 9 12.930 2.046 0.320 0.811 0.875 0.625 CB 1.476 9 residues pruned to eliminate duplicates Z: 9 10.018 1.953 0.381 0.476 0.875 0.250 N 1.538 9 residues pruned to eliminate duplicates Z: 6 6.931 2.308 -0.104 0.595 0.800 0.600 O 1.712 Z: 14 19.212 2.439 0.696 0.637 0.692 0.538 CB 1.637 12 residues pruned to eliminate duplicates Z: 11 22.553 2.674 0.283 0.855 1.000 0.800 CB 1.534 21 residues pruned to eliminate duplicates Z: 12 16.301 2.476 0.436 0.524 0.818 0.455 CB 1.651 12 residues pruned to eliminate duplicates Z: 9 22.413 2.807 0.193 0.631 1.000 0.500 CB 2.092 7 residues pruned to eliminate duplicates Z: 11 20.371 2.731 0.040 0.824 1.000 0.800 CB 1.712 10 residues pruned to eliminate duplicates Z: 14 20.013 2.450 0.246 0.802 1.000 0.769 CB 1.396 14 residues pruned to eliminate duplicates Z: 15 23.454 2.573 0.091 0.880 0.929 0.929 CB 1.742 15 residues pruned to eliminate duplicates Z: 11 27.495 2.710 0.563 0.844 0.900 0.900 CB 1.698 12 residues pruned to eliminate duplicates Z: 14 26.249 2.572 0.495 0.760 1.000 0.769 CB 1.502 14 residues pruned to eliminate duplicates Z: 15 20.983 2.412 0.986 0.600 0.786 0.429 CB 1.354 15 residues pruned to eliminate duplicates Z: 16 20.492 2.311 0.319 0.601 0.933 0.600 CB 1.689 16 residues pruned to eliminate duplicates Z: 7 12.739 2.279 0.543 0.670 0.833 0.500 O 1.518 Z: 17 21.133 2.345 0.484 0.816 0.875 0.562 CB 1.319 24 residues pruned to eliminate duplicates Z: 15 21.413 2.351 0.262 0.743 0.857 0.500 CB 1.810 15 residues pruned to eliminate duplicates Z: 15 20.645 2.289 0.523 0.674 1.000 0.643 CB 1.348 15 residues pruned to eliminate duplicates Z: 15 15.098 2.181 0.704 0.769 0.714 0.429 CB 1.198 15 residues pruned to eliminate duplicates Z: 8 10.964 2.171 0.274 0.542 0.857 0.143 O 1.677 Z: 10 4.670 1.732 0.603 0.680 0.667 0.444 CB 0.713 Z: 7 2.626 1.682 -0.114 0.629 0.667 0.000 CB 0.955 6 residues pruned to eliminate duplicates Z: 10 7.037 1.726 0.361 0.704 0.778 0.444 CB 1.066 10 residues pruned to eliminate duplicates Z: 12 10.662 1.747 0.678 0.741 0.727 0.182 CB 1.215 10 residues pruned to eliminate duplicates Z: 8 4.924 1.845 0.278 0.574 0.857 0.429 CB 0.858 8 residues pruned to eliminate duplicates Z: 9 8.496 1.846 0.228 0.614 1.000 0.500 CB 1.190 10 residues pruned to eliminate duplicates Z: 11 8.250 1.711 0.527 0.739 0.700 0.400 CB 1.151 13 residues pruned to eliminate duplicates Z: 8 11.243 1.750 0.430 0.685 1.000 0.571 O 1.433 6 residues pruned to eliminate duplicates Z: 11 9.146 1.578 0.357 0.700 0.900 0.500 CB 1.250 11 residues pruned to eliminate duplicates Z: 13 6.967 1.700 0.217 0.397 0.833 0.583 N 1.301 11 residues pruned to eliminate duplicates Z: 12 5.792 1.654 0.457 0.575 0.545 0.364 CB 1.236 Z: 8 4.963 1.255 0.542 0.572 1.000 0.143 CB 0.904 Z: 7 5.061 1.104 0.695 0.724 1.000 0.500 N 0.903 6 residues pruned to eliminate duplicates 189 residues left after pruning, divided into chains as follows: A: 15 B: 9 C: 6 D: 6 E: 9 F: 6 G: 6 H: 8 I: 6 J: 10 K: 10 L: 12 M: 9 N: 6 O: 8 P: 7 Q: 13 R: 13 S: 14 T: 9 U: 7 CC for partial structure against native data = 14.15 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.578, Connect. = 0.660 for dens.mod. cycle 1 = 0.300, Contrast = 0.660, Connect. = 0.679 for dens.mod. cycle 2 = 0.300, Contrast = 0.685, Connect. = 0.706 for dens.mod. cycle 3 = 0.300, Contrast = 0.669, Connect. = 0.712 for dens.mod. cycle 4 = 0.300, Contrast = 0.660, Connect. = 0.717 for dens.mod. cycle 5 = 0.300, Contrast = 0.653, Connect. = 0.722 for dens.mod. cycle 6 = 0.300, Contrast = 0.647, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.642, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.639, Connect. = 0.731 for dens.mod. cycle 9 = 0.300, Contrast = 0.635, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1975 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 508 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 26.118 2.480 0.542 0.837 0.917 0.583 CB 1.609 B: 12 8.467 2.327 1.027 0.300 0.455 0.182 CB 1.489 C: 6 2.921 2.191 0.309 0.245 0.600 0.400 N 1.018 D: 6 12.620 2.176 0.615 0.644 0.800 0.600 N 1.756 E: 11 15.464 2.457 0.728 0.695 0.900 0.700 CB 1.072 11 residues pruned to eliminate duplicates F: 12 7.057 2.077 0.369 0.214 0.727 0.273 CB 1.442 8 residues pruned to eliminate duplicates G: 6 8.129 2.296 -0.202 0.517 1.000 0.600 O 1.951 H: 8 9.392 2.141 0.839 0.303 0.714 0.429 N 1.572 I: 7 2.677 1.971 -0.309 0.391 0.667 0.500 CB 1.351 J: 9 8.229 2.517 0.104 0.572 0.625 0.500 CB 1.564 K: 10 2.945 1.518 0.583 0.160 0.556 0.222 O 1.113 L: 7 5.274 2.030 0.095 0.386 0.667 0.500 N 1.640 M: 7 6.163 2.105 0.103 0.406 0.667 0.500 CB 1.794 7 residues pruned to eliminate duplicates N: 8 7.427 1.904 0.816 0.369 0.714 0.429 O 1.308 O: 6 2.655 1.859 0.188 0.153 0.600 0.600 CB 1.373 P: 8 6.998 2.102 -0.259 0.525 1.000 0.714 CB 1.656 Q: 6 4.834 1.851 0.145 0.327 1.000 0.400 CB 1.233 R: 19 16.210 2.153 0.494 0.774 0.944 0.556 CB 0.987 S: 15 8.903 1.896 0.645 0.357 0.786 0.071 N 1.133 T: 7 2.833 1.512 0.184 0.434 0.833 0.333 CB 0.830 U: 6 7.519 1.688 0.386 0.587 1.000 0.800 N 1.323 V: 6 8.763 1.763 0.252 0.816 1.000 1.000 CB 1.349 W: 8 5.331 2.244 0.204 0.334 0.714 0.571 CB 1.252 X: 6 5.887 1.693 -0.025 0.812 0.800 0.600 O 1.518 Y: 12 19.296 2.491 0.282 0.875 1.000 0.636 CB 1.324 12 residues pruned to eliminate duplicates Z: 6 11.576 1.930 0.856 0.478 0.800 0.600 N 1.847 Z: 7 2.664 1.665 0.230 0.243 0.500 0.167 N 1.429 Z: 10 4.308 1.693 0.501 0.200 0.556 0.444 CB 1.454 7 residues pruned to eliminate duplicates Z: 12 6.814 1.727 0.379 0.777 0.818 0.727 CB 0.826 Z: 6 4.151 2.163 -0.292 0.493 0.800 0.400 O 1.525 6 residues pruned to eliminate duplicates Z: 6 4.594 1.844 0.113 0.471 0.800 0.400 CB 1.290 Z: 8 13.346 2.169 0.172 0.658 1.000 0.714 CB 1.712 Z: 8 9.197 1.888 0.336 0.712 1.000 0.857 CB 1.138 11 residues pruned to eliminate duplicates Z: 8 5.656 1.790 0.437 0.368 0.714 0.571 CB 1.341 Z: 6 7.066 1.975 0.701 0.611 0.600 0.400 N 1.410 Z: 8 8.084 2.056 0.217 0.401 1.000 0.857 CB 1.357 6 1.974 1.640 0.318 0.258 0.600 0.200 CB 0.898 ? Z: 10 11.831 1.875 0.277 0.865 1.000 0.778 CB 1.206 Z: 6 3.036 1.755 0.311 0.289 0.800 0.600 O 0.935 6 residues pruned to eliminate duplicates Z: 7 8.593 1.588 0.671 0.708 0.833 0.833 O 1.313 Z: 8 3.306 1.694 0.244 0.288 0.571 0.429 CB 1.316 Z: 6 3.428 1.612 0.187 0.444 0.600 0.600 O 1.415 Z: 8 7.721 2.021 0.092 0.471 0.857 0.429 CB 1.589 Z: 6 3.814 1.922 0.057 0.464 0.600 0.600 CB 1.452 Z: 6 2.766 1.588 1.431 0.243 0.400 0.400 N 1.079 Z: 9 6.155 1.769 0.503 0.258 0.750 0.500 N 1.439 Z: 6 3.326 1.417 0.659 0.459 0.800 0.400 CB 0.824 Z: 6 8.264 1.713 0.556 0.771 0.800 0.600 CB 1.364 6 residues pruned to eliminate duplicates Z: 7 4.746 1.902 0.292 0.322 0.833 0.500 CB 1.151 6 residues pruned to eliminate duplicates Z: 6 3.406 1.737 -0.040 0.295 0.800 0.800 O 1.435 Z: 9 4.238 1.702 0.266 0.191 0.750 0.375 CB 1.343 Z: 8 6.353 1.722 0.275 0.570 0.857 0.571 CB 1.193 Z: 6 2.440 1.920 -0.057 0.277 0.600 0.600 CB 1.292 6 residues pruned to eliminate duplicates Z: 7 4.965 1.781 0.148 0.700 0.833 0.667 CB 0.991 7 residues pruned to eliminate duplicates Z: 6 3.446 2.071 0.288 0.348 0.400 0.400 O 1.703 Z: 6 2.381 1.376 0.122 0.301 0.800 0.600 N 1.076 Z: 12 7.157 1.769 0.481 0.679 0.727 0.545 CB 0.961 12 residues pruned to eliminate duplicates Z: 7 2.088 1.755 0.100 0.230 0.500 0.333 CB 1.208 Z: 7 2.938 1.679 0.625 0.347 0.500 0.500 CB 1.038 Z: 7 3.334 1.420 0.070 0.601 0.833 0.167 CB 0.976 Z: 14 11.605 2.121 0.211 0.421 0.846 0.538 CB 1.609 14 residues pruned to eliminate duplicates Z: 6 4.623 1.625 -0.070 0.724 1.000 0.800 CB 1.118 Z: 6 3.071 1.538 0.197 0.284 0.800 0.400 N 1.189 Z: 10 3.431 1.663 0.114 0.168 0.667 0.333 O 1.385 Z: 6 4.230 1.842 0.310 0.307 0.600 0.400 O 1.618 Z: 11 6.076 1.620 0.356 0.242 0.900 0.600 CB 1.311 Z: 10 3.621 1.455 0.239 0.274 0.778 0.444 CB 1.112 Z: 8 4.333 1.502 0.393 0.484 0.714 0.429 N 1.113 Z: 10 3.818 1.521 0.732 0.184 0.556 0.333 CB 1.271 Z: 8 3.365 1.641 -0.065 0.430 0.714 0.286 CB 1.248 Z: 6 5.836 1.855 -0.033 0.388 1.000 0.800 CB 1.637 Z: 6 3.548 1.306 0.728 0.798 1.000 0.800 CB 0.542 Z: 6 3.643 1.715 0.649 0.299 0.600 0.600 CB 1.202 Z: 9 4.157 1.962 0.658 0.180 0.500 0.250 N 1.328 Z: 7 3.130 1.641 0.174 0.237 0.667 0.333 CB 1.349 Z: 6 5.766 1.176 0.990 0.730 1.000 0.800 N 0.896 6 1.996 1.714 0.471 0.100 0.600 0.400 CB 0.984 ? Z: 7 6.779 1.527 0.698 0.718 0.833 0.500 CB 1.052 Z: 8 5.096 1.945 -0.083 0.417 0.857 0.571 CB 1.374 Z: 9 4.890 1.708 0.289 0.257 0.750 0.250 CB 1.383 Z: 8 3.048 1.558 0.148 0.472 0.714 0.571 CB 0.929 7 residues pruned to eliminate duplicates Z: 6 4.207 1.535 0.650 0.291 0.800 0.400 CB 1.174 Z: 8 2.714 1.400 0.016 0.286 0.857 0.429 CB 1.071 Z: 7 3.736 1.639 0.567 0.316 0.667 0.167 CB 1.092 Z: 9 2.103 1.321 0.280 0.186 0.625 0.375 CB 1.026 6 0.719 1.168 0.071 0.301 0.600 0.400 N 0.535 ? 6 1.528 1.386 0.456 0.263 0.400 0.400 O 1.109 ? Z: 8 6.461 2.034 1.105 0.334 0.571 0.571 N 1.198 6 1.903 1.346 0.450 0.519 0.600 0.600 CB 0.713 ? Z: 7 3.241 1.350 -0.161 0.525 1.000 0.500 N 1.141 Z: 10 4.731 1.769 0.029 0.376 0.778 0.333 CB 1.272 Z: 8 3.093 1.442 0.264 0.377 0.714 0.429 N 1.024 Z: 17 4.582 1.654 0.085 0.225 0.625 0.312 CB 1.409 8 residues pruned to eliminate duplicates Z: 6 3.072 1.667 -0.001 0.352 1.000 0.400 CB 0.968 Z: 6 4.583 1.728 0.404 0.537 0.800 0.600 CB 1.018 Z: 6 2.234 1.486 0.726 0.437 0.600 0.400 CB 0.693 Z: 7 2.594 1.655 0.556 0.222 0.500 0.333 CB 1.140 Z: 6 3.344 2.038 -0.294 0.380 0.800 0.000 CB 1.476 Z: 10 3.158 1.568 0.188 0.115 0.667 0.222 CB 1.378 7 1.606 1.203 0.365 0.259 0.667 0.667 N 0.788 ? Z: 6 3.860 1.612 0.094 0.380 1.000 0.400 O 1.113 Z: 7 4.796 1.303 0.333 0.696 0.833 0.667 O 1.131 Z: 6 2.009 1.263 0.139 0.334 0.800 0.600 CB 0.936 Z: 9 2.014 1.170 0.449 0.078 0.750 0.250 N 0.968 Z: 9 3.863 1.376 0.200 0.431 0.750 0.500 CB 1.185 Z: 6 3.643 1.444 0.423 0.359 0.800 0.400 CB 1.155 Using tripeptides from previous cycle as seeds Z: 10 18.978 2.413 0.893 0.575 0.667 0.444 CB 1.933 10 residues pruned to eliminate duplicates Z: 12 34.691 2.680 0.757 0.908 1.000 1.000 CB 1.578 13 residues pruned to eliminate duplicates Z: 12 22.767 2.332 0.708 0.848 0.818 0.545 CB 1.562 12 residues pruned to eliminate duplicates Z: 13 18.868 2.636 0.231 0.773 0.917 0.583 CB 1.438 13 residues pruned to eliminate duplicates Z: 11 19.141 2.556 0.668 0.560 0.800 0.500 CB 1.674 11 residues pruned to eliminate duplicates Z: 14 18.379 2.504 0.332 0.666 0.846 0.538 CB 1.549 14 residues pruned to eliminate duplicates Z: 11 20.369 2.568 0.468 0.690 0.900 0.600 CB 1.597 10 residues pruned to eliminate duplicates Z: 13 23.634 2.642 0.547 0.867 0.917 0.833 CB 1.332 13 residues pruned to eliminate duplicates Z: 12 15.185 2.611 0.418 0.553 0.727 0.455 CB 1.614 11 residues pruned to eliminate duplicates Z: 15 24.233 2.480 0.547 0.867 0.857 0.857 CB 1.441 15 residues pruned to eliminate duplicates Z: 16 24.133 2.486 0.411 0.785 0.933 0.733 CB 1.482 15 residues pruned to eliminate duplicates Z: 15 20.471 2.469 0.254 0.770 0.786 0.571 CB 1.771 15 residues pruned to eliminate duplicates Z: 15 30.816 2.506 0.729 0.826 1.000 0.714 CB 1.433 15 residues pruned to eliminate duplicates Z: 8 2.958 1.825 0.176 0.155 0.571 0.143 CB 1.391 7 1.930 1.783 0.519 0.273 0.333 0.000 CB 1.129 ? Z: 6 4.410 1.779 0.086 0.511 0.800 0.400 CB 1.261 Z: 7 4.662 1.693 0.322 0.465 0.667 0.167 CB 1.321 6 residues pruned to eliminate duplicates Z: 6 4.319 1.717 0.091 0.532 0.800 0.200 CB 1.249 Z: 6 5.097 1.844 0.403 0.539 0.600 0.200 CB 1.414 6 residues pruned to eliminate duplicates Z: 7 7.024 1.674 0.795 0.716 0.667 0.500 CB 1.177 Z: 6 7.057 1.740 0.466 0.854 0.800 0.800 CB 1.143 12 residues pruned to eliminate duplicates Z: 6 7.950 1.698 0.537 0.757 0.800 0.600 CB 1.354 7 residues pruned to eliminate duplicates Z: 6 8.035 1.729 0.443 0.742 0.800 0.600 O 1.450 7 residues pruned to eliminate duplicates Z: 7 7.236 1.606 0.375 0.696 0.833 0.500 CB 1.343 6 residues pruned to eliminate duplicates Z: 7 4.397 1.298 0.391 0.464 1.000 0.500 CA 1.031 Z: 7 3.437 1.854 -0.095 0.671 0.667 0.500 CB 1.071 Z: 7 3.116 1.682 -0.006 0.553 0.667 0.500 CB 1.083 6 residues pruned to eliminate duplicates Z: 6 5.410 1.792 0.457 0.421 0.800 0.400 O 1.258 6 residues pruned to eliminate duplicates Z: 6 5.566 1.907 0.315 0.620 0.800 0.600 CB 1.108 6 residues pruned to eliminate duplicates Z: 8 6.192 2.033 -0.046 0.435 0.857 0.286 CB 1.506 Z: 8 4.224 1.658 0.398 0.302 0.714 0.143 O 1.202 Z: 8 3.028 1.684 0.384 0.071 0.571 0.286 N 1.504 6 residues pruned to eliminate duplicates Z: 7 5.412 1.472 0.647 0.394 0.833 0.333 CB 1.224 7 residues pruned to eliminate duplicates Z: 6 5.908 1.501 0.358 0.469 1.000 0.800 N 1.338 Z: 6 4.361 1.647 0.360 0.339 0.800 0.600 O 1.296 Z: 11 8.034 1.327 0.784 0.596 0.900 0.500 CB 1.088 Z: 7 4.689 1.556 0.315 0.612 0.833 0.500 CB 1.010 8 residues pruned to eliminate duplicates Z: 9 4.809 1.347 0.342 0.511 0.875 0.375 CB 1.063 9 residues pruned to eliminate duplicates Z: 10 3.452 1.609 0.324 0.330 0.556 0.333 CB 1.171 Z: 7 2.416 1.574 0.026 0.603 0.833 0.667 CB 0.664 5 residues pruned to eliminate duplicates Z: 7 4.665 1.648 0.502 0.542 0.667 0.333 CB 1.108 4 residues pruned to eliminate duplicates Z: 6 4.095 1.692 0.552 0.240 0.600 0.200 O 1.572 14 residues pruned to eliminate duplicates Z: 6 3.723 1.698 0.302 0.550 0.600 0.400 CB 1.195 Z: 6 7.488 1.776 0.939 0.610 0.800 0.400 CB 1.095 5 residues pruned to eliminate duplicates Z: 6 5.057 1.739 0.982 0.615 0.600 0.200 CB 0.982 6 residues pruned to eliminate duplicates Z: 7 2.745 1.350 0.538 0.356 0.667 0.167 O 0.945 7 residues pruned to eliminate duplicates Z: 7 6.316 1.994 0.026 0.358 0.833 0.333 O 1.764 7 residues pruned to eliminate duplicates Z: 6 8.396 2.286 -0.230 0.584 1.000 0.800 O 1.968 6 residues pruned to eliminate duplicates Z: 6 6.249 1.750 0.466 0.404 0.800 0.400 O 1.506 5 residues pruned to eliminate duplicates Z: 10 6.386 1.877 -0.024 0.704 0.889 0.556 CB 1.085 10 residues pruned to eliminate duplicates Z: 8 9.386 1.948 0.484 0.631 0.857 0.571 N 1.266 8 residues pruned to eliminate duplicates Z: 8 8.349 1.961 0.083 0.668 1.000 0.571 CB 1.272 8 residues pruned to eliminate duplicates Z: 8 11.624 1.932 0.541 0.799 1.000 0.571 CB 1.136 8 residues pruned to eliminate duplicates Z: 10 8.695 1.793 0.753 0.812 0.778 0.556 CB 0.904 10 residues pruned to eliminate duplicates Z: 10 10.112 1.861 0.381 0.792 0.889 0.556 CB 1.142 10 residues pruned to eliminate duplicates Z: 10 8.319 1.782 0.397 0.707 1.000 0.667 CB 0.922 10 residues pruned to eliminate duplicates Z: 10 9.941 1.871 0.448 0.703 0.889 0.556 CB 1.144 10 residues pruned to eliminate duplicates Z: 10 10.118 1.817 0.448 0.791 0.889 0.889 CB 1.117 10 residues pruned to eliminate duplicates Z: 6 8.551 1.680 0.732 0.760 1.000 0.800 CB 1.043 Z: 6 4.889 1.582 0.670 0.707 0.800 0.600 CB 0.858 6 residues pruned to eliminate duplicates Z: 7 15.258 2.151 0.276 0.830 1.000 0.667 O 1.707 14 residues pruned to eliminate duplicates Z: 8 13.249 2.003 0.239 0.816 1.000 0.429 CB 1.533 8 residues pruned to eliminate duplicates Z: 7 11.183 2.131 0.000 0.671 1.000 0.500 O 1.831 7 residues pruned to eliminate duplicates Z: 9 9.453 1.930 0.212 0.620 0.875 0.500 CB 1.458 9 residues pruned to eliminate duplicates Z: 12 15.760 2.118 0.465 0.631 0.818 0.636 CB 1.655 6 residues pruned to eliminate duplicates Z: 11 9.588 1.798 0.770 0.678 0.700 0.600 CB 1.155 11 residues pruned to eliminate duplicates Z: 12 15.321 2.117 0.459 0.695 0.818 0.727 CB 1.530 12 residues pruned to eliminate duplicates Z: 8 8.669 2.133 0.588 0.422 0.571 0.286 O 1.835 8 residues pruned to eliminate duplicates Z: 11 13.457 2.130 0.482 0.524 0.800 0.500 N 1.645 11 residues pruned to eliminate duplicates Z: 8 6.566 1.919 0.309 0.276 0.714 0.571 N 1.784 8 residues pruned to eliminate duplicates Z: 6 4.325 2.284 0.347 0.424 0.400 0.200 CB 1.700 6 residues pruned to eliminate duplicates Z: 7 4.991 2.062 0.019 0.427 0.667 0.167 CB 1.570 Z: 6 3.208 1.967 0.260 0.684 0.600 0.400 CB 0.815 4 residues pruned to eliminate duplicates Z: 7 4.744 1.999 0.166 0.724 0.667 0.500 CB 1.018 9 residues pruned to eliminate duplicates Z: 7 8.881 1.748 0.841 0.674 0.833 0.500 CB 1.151 7 residues pruned to eliminate duplicates Z: 8 9.059 1.846 0.498 0.752 0.857 0.429 CB 1.154 6 residues pruned to eliminate duplicates Z: 7 4.355 1.404 0.428 0.435 0.833 0.167 N 1.138 Z: 7 3.988 1.355 0.582 0.675 0.667 0.333 O 0.970 5 residues pruned to eliminate duplicates Z: 11 5.151 1.351 0.557 0.491 0.800 0.400 O 0.978 9 residues pruned to eliminate duplicates Z: 6 5.836 1.370 0.845 0.651 1.000 0.400 CB 0.897 6 residues pruned to eliminate duplicates 195 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 8 E: 6 F: 6 G: 10 H: 7 I: 9 J: 6 K: 7 L: 8 M: 8 N: 10 O: 7 P: 7 Q: 7 R: 9 S: 13 T: 9 U: 11 V: 18 W: 11 CC for partial structure against native data = 10.82 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.560, Connect. = 0.651 for dens.mod. cycle 1 = 0.300, Contrast = 0.644, Connect. = 0.667 for dens.mod. cycle 2 = 0.300, Contrast = 0.662, Connect. = 0.694 for dens.mod. cycle 3 = 0.300, Contrast = 0.650, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.644, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.641, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.637, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.634, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.632, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.629, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2015 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 519 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 7.158 1.871 0.578 0.758 0.889 0.333 CB 0.722 B: 16 11.842 2.158 0.455 0.748 0.867 0.400 CB 0.900 9 residues pruned to eliminate duplicates C: 8 16.429 2.308 0.835 0.707 0.714 0.571 CB 1.702 D: 6 7.550 2.093 0.107 0.599 0.800 0.800 CB 1.658 E: 6 6.306 1.939 0.111 0.391 0.800 0.400 CB 1.836 F: 8 11.148 2.211 0.453 0.386 0.857 0.286 CB 1.728 G: 6 7.417 2.042 0.085 0.757 1.000 0.600 CB 1.191 H: 7 2.899 1.479 0.228 0.376 0.667 0.500 CB 1.117 I: 8 6.845 2.278 0.759 0.321 0.714 0.286 CB 1.101 7 residues pruned to eliminate duplicates J: 11 12.159 2.059 0.822 0.412 0.700 0.400 CB 1.606 11 residues pruned to eliminate duplicates K: 6 6.444 2.060 0.308 0.472 1.000 0.600 CB 1.100 L: 8 8.161 2.227 -0.163 0.552 0.857 0.857 N 1.836 M: 10 5.459 1.771 0.230 0.670 0.778 0.556 CB 0.918 N: 11 4.569 1.465 0.682 0.360 0.600 0.600 N 1.136 O: 9 4.459 1.761 0.378 0.285 0.625 0.500 CB 1.324 P: 6 7.173 2.185 -0.038 0.509 1.000 0.400 CB 1.513 Q: 8 6.644 1.808 0.232 0.542 0.714 0.571 CB 1.515 R: 9 4.263 1.888 -0.136 0.363 0.875 0.500 CB 1.224 7 residues pruned to eliminate duplicates S: 10 4.143 1.546 0.347 0.235 0.667 0.333 O 1.353 T: 6 2.419 1.755 -0.060 0.387 0.600 0.400 CB 1.232 U: 6 7.139 2.153 1.028 0.809 0.400 0.200 CB 1.397 V: 9 3.238 1.753 0.110 0.173 0.750 0.375 CB 1.165 W: 14 24.822 2.354 0.548 0.853 0.923 0.769 CB 1.512 X: 10 5.677 1.595 0.421 0.428 0.667 0.444 CB 1.350 Y: 6 5.891 1.752 0.307 0.447 0.800 0.400 O 1.517 5 residues pruned to eliminate duplicates Z: 10 3.831 1.681 0.099 0.323 0.778 0.333 CB 1.079 Z: 6 2.876 1.638 -0.085 0.624 0.800 0.800 CB 0.954 Z: 7 5.748 1.638 0.253 0.520 0.833 0.667 CB 1.345 Z: 8 5.087 1.238 0.657 0.618 0.857 0.286 N 0.978 Z: 6 8.587 1.792 0.590 0.611 0.800 0.600 N 1.517 Z: 7 8.641 1.893 0.487 0.451 0.833 0.333 O 1.581 Z: 8 5.820 1.648 0.096 0.459 0.857 0.571 N 1.481 Z: 6 3.586 1.628 0.433 0.360 0.600 0.400 O 1.333 Z: 6 5.246 1.744 0.226 0.415 1.000 0.600 CB 1.200 Z: 6 3.548 1.506 0.393 0.468 0.800 0.400 CB 0.977 Z: 7 2.068 1.647 0.262 0.248 0.500 0.333 CB 1.087 7 1.651 1.918 -0.185 0.364 0.500 0.333 CB 0.999 ? Z: 16 7.980 1.616 0.492 0.334 0.800 0.400 N 1.281 Z: 7 3.044 1.502 0.116 0.402 0.667 0.500 CB 1.233 Z: 9 5.543 1.668 0.150 0.348 0.875 0.500 CB 1.376 Z: 6 2.947 1.466 0.294 0.436 0.800 0.400 CB 0.927 Z: 7 4.355 1.377 -0.034 0.547 1.000 0.833 CB 1.277 Z: 11 7.635 1.840 0.306 0.335 0.800 0.300 CB 1.504 Z: 9 4.602 1.679 0.230 0.306 0.750 0.250 O 1.304 Z: 10 7.253 1.839 0.241 0.464 0.778 0.444 N 1.413 Z: 6 4.581 1.568 0.207 0.621 0.800 0.800 CB 1.207 Z: 7 2.986 1.428 0.209 0.240 0.833 0.500 N 1.146 Z: 6 3.699 1.589 -0.220 0.720 1.000 0.600 CB 1.094 Z: 7 5.519 1.783 0.635 0.334 0.667 0.167 O 1.390 7 residues pruned to eliminate duplicates Z: 6 2.059 1.450 0.418 0.302 0.600 0.400 CB 0.930 6 residues pruned to eliminate duplicates Z: 7 4.551 1.669 0.112 0.591 0.833 0.667 CB 1.101 12 residues pruned to eliminate duplicates Z: 10 4.675 1.810 0.442 0.251 0.556 0.333 N 1.431 Z: 7 3.774 1.572 0.290 0.417 0.667 0.667 O 1.243 Z: 8 2.237 1.674 0.088 0.203 0.571 0.429 CB 1.156 Z: 9 6.106 1.611 0.303 0.731 0.750 0.500 CB 1.114 Z: 13 3.870 1.363 0.575 0.257 0.667 0.333 N 1.031 Z: 8 5.215 1.531 0.933 0.298 0.714 0.286 N 1.168 Z: 6 6.350 1.294 0.911 0.797 1.000 0.800 O 0.885 Z: 6 3.633 1.506 0.203 0.384 0.800 0.400 O 1.268 Z: 9 4.184 1.892 0.282 0.347 0.625 0.250 CB 1.152 Z: 6 2.714 1.591 0.419 0.561 0.800 0.400 CB 0.634 6 1.157 1.714 -0.106 0.289 0.600 0.400 CB 0.713 ? 6 0.823 1.491 -0.067 0.100 0.400 0.200 O 1.103 ? Z: 8 3.703 1.248 0.633 0.431 0.714 0.429 CB 1.033 Z: 8 3.709 1.780 0.080 0.157 0.714 0.286 N 1.555 Z: 7 4.918 1.415 0.818 0.691 0.833 0.500 CB 0.787 Z: 6 6.319 1.222 1.044 0.619 1.000 0.400 CB 1.011 Z: 8 4.711 1.925 0.316 0.214 0.714 0.571 CB 1.378 7 1.992 1.396 0.278 0.266 0.667 0.333 N 0.893 ? Z: 6 3.580 1.649 0.259 0.510 0.600 0.400 CB 1.273 Z: 6 4.190 1.162 1.123 0.570 0.800 0.800 N 0.887 Z: 6 2.476 1.344 0.367 0.282 0.800 0.600 CB 0.964 Z: 7 6.638 1.913 0.160 0.363 0.833 0.500 O 1.698 Z: 7 2.667 1.744 0.026 0.237 0.833 0.333 CB 0.990 Z: 7 2.733 1.514 0.491 0.240 0.667 0.500 O 1.003 5 residues pruned to eliminate duplicates Z: 8 6.722 1.821 0.616 0.333 0.714 0.571 O 1.451 Z: 10 4.887 1.785 0.451 0.129 0.667 0.444 N 1.501 7 residues pruned to eliminate duplicates Z: 11 9.877 1.971 0.704 0.279 0.900 0.500 CB 1.326 Z: 8 2.050 1.541 0.422 0.214 0.429 0.286 CB 1.156 Z: 6 2.406 1.804 0.152 0.187 0.800 0.400 CB 0.942 7 residues pruned to eliminate duplicates 6 1.126 1.057 0.349 0.251 0.600 0.600 O 0.784 ? Z: 7 2.364 1.369 0.240 0.244 0.667 0.333 N 1.147 Z: 7 2.016 1.775 -0.137 0.257 0.667 0.333 CB 1.065 7 residues pruned to eliminate duplicates Z: 9 3.353 1.543 0.350 0.304 0.625 0.500 CB 1.133 Z: 6 2.527 1.120 0.059 0.824 1.000 0.800 CB 0.719 Z: 6 8.043 1.535 0.491 0.621 1.000 0.400 O 1.403 Z: 6 2.574 1.379 0.138 0.299 0.800 0.800 CB 1.147 Z: 13 5.383 1.653 0.152 0.543 0.833 0.500 CB 0.939 14 residues pruned to eliminate duplicates Z: 6 3.024 1.392 0.431 0.306 0.800 0.400 N 1.052 Z: 7 2.859 1.655 0.166 0.188 0.667 0.333 CB 1.319 Z: 15 9.556 1.923 0.484 0.555 0.643 0.429 CB 1.320 15 residues pruned to eliminate duplicates Z: 13 4.174 1.634 0.131 0.232 0.667 0.167 N 1.337 Z: 10 5.213 1.452 0.431 0.468 0.778 0.667 CB 1.110 Z: 9 8.972 2.038 0.336 0.402 0.875 0.250 CB 1.476 Z: 6 3.589 1.696 0.086 0.300 0.800 0.400 N 1.361 Using tripeptides from previous cycle as seeds Z: 7 3.664 1.209 0.398 0.481 1.000 0.667 CB 0.902 Z: 6 2.944 1.394 0.197 0.189 1.000 0.400 CB 1.146 Z: 6 2.176 1.566 0.046 0.221 0.600 0.200 O 1.374 Z: 6 2.459 1.197 0.414 0.400 0.800 0.600 CB 0.902 Z: 6 2.808 1.501 0.626 0.191 0.600 0.200 N 1.241 Z: 6 2.133 1.201 0.419 0.315 0.800 0.400 O 0.859 Z: 8 3.671 1.358 0.638 0.292 0.714 0.429 N 1.103 Z: 7 2.469 1.510 0.289 0.232 0.667 0.333 CB 1.062 Z: 6 3.275 1.510 0.219 0.458 0.800 0.200 CB 1.038 Z: 6 7.786 1.720 0.357 0.746 1.000 0.600 O 1.197 Z: 7 4.967 1.593 0.248 0.612 0.833 0.500 O 1.101 7 residues pruned to eliminate duplicates Z: 11 5.891 1.544 0.383 0.440 0.800 0.400 CB 1.159 6 residues pruned to eliminate duplicates Z: 10 4.796 1.575 0.337 0.533 0.667 0.444 CB 1.103 Z: 9 8.282 1.506 0.966 0.614 0.750 0.625 CB 1.183 8 residues pruned to eliminate duplicates Z: 6 2.741 1.879 -0.273 0.464 0.800 0.600 CB 1.162 5 residues pruned to eliminate duplicates Z: 9 6.633 1.708 0.631 0.613 0.750 0.500 CB 1.009 18 residues pruned to eliminate duplicates Z: 9 3.981 1.804 0.237 0.228 0.625 0.125 CB 1.385 9 residues pruned to eliminate duplicates Z: 6 6.719 1.651 1.026 0.397 0.800 0.400 CB 1.252 6 residues pruned to eliminate duplicates Z: 8 6.596 2.173 0.045 0.391 0.857 0.286 CB 1.436 8 residues pruned to eliminate duplicates Z: 10 4.441 1.933 -0.347 0.499 0.778 0.444 CB 1.510 10 residues pruned to eliminate duplicates Z: 8 3.334 2.094 -0.343 0.443 0.857 0.571 CB 1.132 11 residues pruned to eliminate duplicates Z: 6 6.430 1.441 0.486 0.797 1.000 0.800 O 1.035 Z: 8 5.529 1.449 0.509 0.648 0.857 0.857 O 0.972 14 residues pruned to eliminate duplicates Z: 9 4.966 1.498 1.001 0.529 0.500 0.125 O 1.138 Z: 11 7.154 1.290 0.651 0.623 0.900 0.400 N 1.051 9 residues pruned to eliminate duplicates Z: 7 3.482 1.196 0.783 0.565 0.667 0.667 N 0.939 Z: 7 5.447 1.762 0.504 0.324 0.667 0.500 CB 1.527 Z: 6 4.160 1.730 0.062 0.621 0.800 0.600 CB 1.130 Z: 11 7.252 1.432 0.357 0.685 0.900 0.600 N 1.107 6 residues pruned to eliminate duplicates Z: 7 4.374 1.207 0.554 0.763 0.833 0.667 N 0.904 6 residues pruned to eliminate duplicates Z: 6 6.014 1.775 0.053 0.427 1.000 0.400 CB 1.551 6 residues pruned to eliminate duplicates Z: 6 9.029 2.034 0.334 0.563 1.000 0.200 CB 1.400 Z: 8 10.133 1.707 0.407 0.812 1.000 0.857 CB 1.215 Z: 7 6.674 1.489 0.800 0.770 1.000 0.500 N 0.800 7 residues pruned to eliminate duplicates Z: 8 9.200 1.717 0.604 0.810 0.857 0.571 CB 1.125 8 residues pruned to eliminate duplicates Z: 7 4.691 1.693 0.478 0.610 1.000 0.833 CB 0.689 7 residues pruned to eliminate duplicates Z: 8 4.748 1.638 0.531 0.392 0.714 0.286 CB 1.123 8 residues pruned to eliminate duplicates Z: 6 6.742 2.073 0.155 0.559 0.800 0.400 CB 1.486 Z: 8 5.085 1.799 0.330 0.659 0.857 0.571 CB 0.809 Z: 10 9.279 1.665 0.471 0.744 0.778 0.444 O 1.305 13 residues pruned to eliminate duplicates Z: 10 9.864 1.781 0.494 0.745 0.778 0.556 CB 1.276 11 residues pruned to eliminate duplicates Z: 9 12.628 1.996 0.758 0.710 0.750 0.250 CB 1.402 10 residues pruned to eliminate duplicates Z: 6 8.516 1.949 0.681 0.390 0.800 0.200 N 1.634 Z: 13 6.418 1.763 0.595 0.472 0.667 0.417 CB 1.017 8 residues pruned to eliminate duplicates Z: 10 7.536 1.944 0.275 0.672 0.667 0.333 CB 1.297 14 residues pruned to eliminate duplicates Z: 9 10.380 2.116 0.713 0.595 0.625 0.500 CB 1.479 10 residues pruned to eliminate duplicates Z: 9 5.908 2.085 0.045 0.747 0.625 0.375 CB 1.230 9 residues pruned to eliminate duplicates Z: 6 4.195 2.186 0.195 0.610 0.600 0.000 CB 1.078 6 residues pruned to eliminate duplicates Z: 8 9.888 2.070 0.425 0.679 0.857 0.571 CB 1.253 8 residues pruned to eliminate duplicates Z: 9 11.130 1.821 0.599 0.758 0.875 0.375 CB 1.228 7 residues pruned to eliminate duplicates 6 1.455 1.044 0.884 0.315 0.800 0.200 CB 0.507 ? Z: 7 4.311 1.035 0.979 0.515 0.833 0.333 CA 1.015 Z: 10 16.016 2.369 0.495 0.622 0.889 0.778 O 1.511 10 residues pruned to eliminate duplicates Z: 7 9.408 2.059 0.802 0.515 0.833 0.333 CB 1.223 7 residues pruned to eliminate duplicates Z: 11 17.109 2.441 0.582 0.419 0.800 0.300 CB 1.904 11 residues pruned to eliminate duplicates Z: 10 16.731 2.634 0.390 0.496 0.778 0.667 CB 1.967 10 residues pruned to eliminate duplicates Z: 11 18.427 2.524 0.665 0.559 0.900 0.600 CB 1.455 19 residues pruned to eliminate duplicates Z: 8 19.548 2.348 0.921 0.762 0.857 0.857 CB 1.515 8 residues pruned to eliminate duplicates Z: 10 24.056 2.526 0.709 0.795 1.000 0.667 CB 1.434 10 residues pruned to eliminate duplicates Z: 11 30.129 2.722 0.528 0.855 1.000 0.700 CB 1.690 14 residues pruned to eliminate duplicates Z: 14 29.371 2.479 0.621 0.904 1.000 0.846 CB 1.443 12 residues pruned to eliminate duplicates Z: 14 22.933 2.336 0.619 0.848 0.846 0.769 CB 1.475 14 residues pruned to eliminate duplicates Z: 11 13.644 2.471 0.310 0.553 0.900 0.600 CB 1.406 11 residues pruned to eliminate duplicates Z: 10 11.288 2.467 0.543 0.590 0.667 0.333 CB 1.361 10 residues pruned to eliminate duplicates Z: 14 17.896 2.311 0.605 0.632 0.769 0.538 CB 1.537 14 residues pruned to eliminate duplicates Z: 15 17.621 2.396 0.451 0.685 0.786 0.500 CB 1.455 15 residues pruned to eliminate duplicates Z: 10 9.844 2.078 0.315 0.572 0.778 0.667 CB 1.441 10 residues pruned to eliminate duplicates Z: 14 20.508 2.421 0.519 0.608 0.923 0.538 CB 1.513 14 residues pruned to eliminate duplicates Z: 6 2.030 1.360 0.025 0.439 0.800 0.800 CB 0.866 180 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 7 E: 6 F: 8 G: 6 H: 9 I: 10 J: 8 K: 6 L: 11 M: 11 N: 9 O: 6 P: 12 Q: 6 R: 8 S: 14 T: 11 U: 14 CC for partial structure against native data = 12.80 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.584, Connect. = 0.660 for dens.mod. cycle 1 = 0.300, Contrast = 0.672, Connect. = 0.677 for dens.mod. cycle 2 = 0.300, Contrast = 0.690, Connect. = 0.705 for dens.mod. cycle 3 = 0.300, Contrast = 0.673, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.661, Connect. = 0.717 for dens.mod. cycle 5 = 0.300, Contrast = 0.653, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.646, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.639, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.635, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.631, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2064 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 540 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 19.851 2.620 0.446 0.566 0.857 0.714 CB 2.167 B: 7 3.840 1.830 0.614 0.250 0.500 0.333 CB 1.416 C: 9 9.401 2.179 0.333 0.323 0.750 0.500 CB 1.852 6 residues pruned to eliminate duplicates D: 6 2.785 1.758 0.987 0.414 0.600 0.400 CB 0.650 E: 6 3.228 1.996 0.386 0.416 0.400 0.400 CB 1.424 F: 6 2.263 1.977 -0.376 0.754 0.800 0.600 CB 0.818 G: 10 10.473 2.122 0.573 0.441 0.667 0.556 CB 1.668 H: 7 5.120 2.294 0.415 0.503 0.667 0.500 CB 0.963 I: 6 3.517 2.006 -0.252 0.840 1.000 0.800 CB 0.782 6 residues pruned to eliminate duplicates J: 6 3.411 1.706 0.126 0.589 0.600 0.200 CB 1.215 K: 6 6.310 2.365 0.096 0.579 0.600 0.600 CB 1.681 L: 9 13.374 2.402 0.316 0.841 1.000 0.875 CB 1.115 10 residues pruned to eliminate duplicates M: 7 3.416 2.089 -0.148 0.359 0.667 0.333 CB 1.368 N: 6 3.809 1.521 0.190 0.430 1.000 0.600 C 1.012 O: 10 2.207 1.693 -0.121 0.222 0.667 0.333 CB 1.027 P: 7 5.117 1.676 -0.071 0.644 0.833 0.667 O 1.407 Q: 7 4.463 1.942 -0.039 0.407 0.833 0.500 CB 1.292 R: 8 7.664 1.795 0.230 0.548 0.857 0.571 CB 1.461 S: 7 9.497 1.612 0.576 0.783 1.000 0.667 CB 1.190 T: 6 9.764 1.872 0.378 0.649 1.000 0.600 CB 1.473 U: 7 7.034 1.937 0.142 0.646 0.833 0.333 CB 1.360 V: 6 9.409 1.909 0.363 0.744 0.800 0.800 N 1.626 8 residues pruned to eliminate duplicates W: 6 3.892 2.003 -0.142 0.384 1.000 0.400 CB 1.145 X: 8 4.067 1.983 0.122 0.211 0.571 0.571 CB 1.701 7 residues pruned to eliminate duplicates Y: 6 4.487 1.834 0.527 0.444 0.600 0.600 CB 1.265 Z: 16 15.156 2.125 0.638 0.748 0.800 0.533 CB 1.126 8 residues pruned to eliminate duplicates Z: 6 5.592 1.735 0.769 0.485 0.600 0.600 N 1.379 Z: 8 8.710 1.779 0.355 0.579 0.857 0.571 CB 1.477 5 residues pruned to eliminate duplicates Z: 12 7.076 1.828 0.165 0.405 0.727 0.545 CB 1.522 Z: 9 5.101 1.952 0.901 0.153 0.500 0.375 N 1.489 Z: 6 3.249 1.369 0.266 0.298 0.800 0.600 N 1.313 Z: 8 5.052 1.977 0.471 0.341 0.571 0.286 CB 1.367 8 1.237 1.613 0.247 0.113 0.429 0.286 CB 0.884 ? Z: 10 5.287 1.669 0.143 0.522 0.778 0.556 CB 1.163 6 residues pruned to eliminate duplicates Z: 6 3.595 1.605 0.675 0.253 0.600 0.400 CB 1.323 Z: 6 3.003 1.722 0.267 0.453 0.800 0.200 CB 0.808 6 1.863 1.398 0.075 0.309 0.800 0.400 CB 0.857 ? Z: 10 8.022 1.969 0.539 0.373 0.889 0.667 CB 1.136 5 residues pruned to eliminate duplicates Z: 8 3.601 1.714 0.160 0.344 0.571 0.429 CB 1.419 8 1.637 1.497 0.235 0.124 0.571 0.429 CB 0.938 ? 6 1.641 1.560 0.247 0.289 0.400 0.200 CB 1.195 ? Z: 10 6.310 1.642 0.094 0.493 0.889 0.444 CB 1.326 6 1.070 1.018 0.176 0.301 0.600 0.600 O 0.830 ? Z: 6 6.396 1.897 0.127 0.590 1.000 0.800 CB 1.228 Z: 8 12.791 1.734 0.638 0.812 1.000 0.714 O 1.297 Z: 9 5.506 1.645 0.241 0.575 0.875 0.500 CB 1.014 Z: 7 4.598 1.531 0.226 0.389 0.833 0.833 CB 1.350 Z: 8 3.947 1.678 0.392 0.285 0.571 0.429 CB 1.423 Z: 9 2.380 1.387 0.348 0.116 0.750 0.250 CB 0.974 6 1.751 1.571 -0.104 0.288 0.600 0.400 CB 1.176 ? Z: 10 6.343 1.760 0.343 0.307 0.778 0.333 N 1.425 Z: 7 3.285 1.940 0.079 0.211 0.833 0.333 CB 1.082 Z: 6 2.686 1.183 0.504 0.472 0.800 0.400 CB 0.868 Z: 12 7.324 1.629 0.500 0.599 0.727 0.455 O 1.132 Z: 6 10.226 1.688 0.696 0.759 1.000 0.600 CB 1.268 Z: 6 5.452 1.698 0.431 0.789 1.000 0.800 CB 0.779 Z: 7 2.564 1.516 0.549 0.164 0.667 0.167 CB 1.007 Z: 7 8.446 1.658 0.425 0.751 1.000 0.833 CB 1.166 7 residues pruned to eliminate duplicates Z: 6 5.517 1.901 0.422 0.538 0.800 0.800 O 1.098 6 residues pruned to eliminate duplicates 8 1.221 1.425 0.180 0.277 0.571 0.429 N 0.618 ? Z: 7 4.414 1.876 0.097 0.309 0.667 0.333 CB 1.623 Z: 6 9.865 1.704 0.352 0.827 1.000 0.800 N 1.444 6 residues pruned to eliminate duplicates Z: 7 9.926 2.082 0.763 0.443 0.833 0.500 N 1.405 Z: 8 2.697 1.526 0.126 0.248 0.714 0.143 CB 1.111 Z: 7 3.457 1.683 0.110 0.236 0.833 0.500 CB 1.232 Z: 7 4.698 1.592 0.469 0.346 0.833 0.500 CB 1.164 Z: 8 6.636 1.651 0.240 0.816 1.000 0.714 CB 0.931 8 residues pruned to eliminate duplicates Z: 8 3.968 1.539 0.777 0.160 0.714 0.143 O 1.164 Z: 12 5.380 2.120 0.272 0.255 0.545 0.273 N 1.460 Z: 7 4.084 1.500 0.341 0.386 0.833 0.500 O 1.122 7 residues pruned to eliminate duplicates Z: 9 4.151 1.643 0.331 0.318 0.625 0.375 CB 1.311 Z: 6 5.235 1.516 0.398 0.466 1.000 0.600 CB 1.143 Z: 10 3.310 1.347 0.482 0.292 0.778 0.556 CB 0.897 6 1.490 1.728 0.090 0.327 0.600 0.400 CB 0.713 ? Z: 6 5.171 1.799 0.485 0.362 0.600 0.400 N 1.674 5 residues pruned to eliminate duplicates Z: 10 5.995 1.734 0.656 0.370 0.556 0.333 CB 1.440 9 1.492 1.448 0.428 0.186 0.625 0.500 CB 0.595 ? Z: 9 5.425 1.843 0.282 0.261 0.625 0.375 O 1.707 Z: 6 3.977 1.418 0.379 0.469 0.800 0.800 O 1.174 Z: 12 3.334 1.593 0.453 0.229 0.455 0.182 CB 1.312 Z: 6 2.494 1.136 0.353 0.425 0.800 0.200 CB 0.981 Z: 10 6.078 1.828 0.289 0.277 0.667 0.556 O 1.659 Z: 10 8.137 1.958 0.198 0.324 0.889 0.556 CB 1.579 Z: 6 4.504 1.679 0.423 0.273 0.800 0.400 CB 1.363 Z: 6 2.978 2.196 0.466 0.100 0.400 0.200 N 1.724 Z: 6 2.200 1.308 0.345 0.405 0.600 0.400 O 1.029 Z: 8 3.171 1.577 0.830 0.273 0.429 0.429 O 1.253 6 residues pruned to eliminate duplicates Z: 7 2.986 1.890 0.121 0.242 0.500 0.500 CB 1.551 Z: 7 4.381 1.575 0.234 0.403 0.833 0.333 CB 1.222 Z: 6 4.465 1.268 0.360 0.770 1.000 0.800 O 0.912 7 1.925 1.387 0.337 0.337 0.667 0.333 CB 0.760 ? Z: 12 9.302 1.893 0.811 0.304 0.727 0.364 N 1.399 Z: 6 2.213 1.284 0.294 0.426 0.800 0.200 N 0.804 Z: 6 2.194 1.467 0.120 0.227 0.600 0.400 CA 1.369 Using tripeptides from previous cycle as seeds Z: 6 5.433 1.690 0.351 0.327 0.800 0.800 O 1.609 5 residues pruned to eliminate duplicates Z: 6 3.815 1.562 0.360 0.527 0.800 0.600 CB 0.978 Z: 6 4.848 1.341 0.321 0.729 1.000 0.800 O 0.996 Z: 6 2.629 1.696 0.442 0.162 0.600 0.600 CB 1.210 Z: 6 2.473 1.389 0.292 0.311 0.800 0.400 CB 0.950 Z: 7 3.963 1.225 0.597 0.523 0.833 0.667 O 0.970 Z: 6 3.258 1.620 0.411 0.378 0.600 0.400 CB 1.211 Z: 7 4.525 1.792 0.379 0.249 0.667 0.500 CB 1.496 Z: 6 3.551 1.846 0.221 0.287 0.600 0.600 CB 1.493 6 residues pruned to eliminate duplicates Z: 6 4.366 1.976 0.228 0.289 0.600 0.400 CB 1.700 6 residues pruned to eliminate duplicates Z: 6 4.759 1.920 0.834 0.100 0.600 0.200 N 1.679 6 residues pruned to eliminate duplicates Z: 6 4.887 1.905 -0.184 0.490 1.000 0.400 CB 1.419 Z: 8 4.960 1.888 0.024 0.671 0.714 0.571 CB 1.159 Z: 7 3.449 1.776 0.046 0.474 0.500 0.500 CB 1.556 7 residues pruned to eliminate duplicates Z: 7 6.664 1.861 0.521 0.451 0.833 0.167 CB 1.213 15 residues pruned to eliminate duplicates Z: 7 6.723 1.908 0.283 0.450 0.833 0.500 O 1.416 Z: 9 6.962 1.773 0.093 0.667 0.875 0.500 CB 1.244 16 residues pruned to eliminate duplicates Z: 10 8.944 1.835 0.286 0.511 0.889 0.556 CB 1.406 7 residues pruned to eliminate duplicates Z: 6 8.426 2.028 0.476 0.538 0.800 0.400 CB 1.515 6 residues pruned to eliminate duplicates Z: 9 2.722 1.731 0.327 0.199 0.500 0.250 CB 1.199 Z: 7 4.441 1.761 0.075 0.255 1.000 0.167 CB 1.269 Z: 10 6.504 1.673 0.435 0.317 0.778 0.444 N 1.422 7 residues pruned to eliminate duplicates Z: 6 3.948 1.742 0.250 0.300 0.800 0.400 CB 1.267 6 residues pruned to eliminate duplicates Z: 7 5.251 2.199 0.015 0.289 0.667 0.333 CB 1.827 7 residues pruned to eliminate duplicates Z: 9 2.078 1.709 0.448 0.096 0.625 0.125 CB 0.796 Z: 6 5.627 1.611 0.667 0.621 0.800 0.600 N 1.045 6 residues pruned to eliminate duplicates Z: 7 5.974 1.608 0.136 0.538 1.000 0.667 O 1.285 7 residues pruned to eliminate duplicates Z: 6 3.447 1.769 0.467 0.429 0.600 0.400 CB 1.065 Z: 13 6.169 1.508 0.144 0.725 0.917 0.500 CB 0.919 6 residues pruned to eliminate duplicates Z: 8 4.182 1.627 0.205 0.697 0.714 0.286 CB 0.943 8 residues pruned to eliminate duplicates Z: 13 4.323 1.705 0.284 0.364 0.583 0.333 CB 1.132 13 residues pruned to eliminate duplicates Z: 6 4.063 1.492 0.635 0.482 0.800 0.400 N 0.947 6 residues pruned to eliminate duplicates Z: 6 5.409 1.536 0.628 0.608 0.800 0.000 N 1.092 6 residues pruned to eliminate duplicates Z: 6 2.055 1.562 0.332 0.382 0.600 0.200 N 0.834 Z: 8 12.029 1.688 0.488 0.914 1.000 0.857 CB 1.281 6 residues pruned to eliminate duplicates Z: 8 14.742 1.725 0.677 0.879 1.000 0.857 N 1.397 8 residues pruned to eliminate duplicates Z: 6 9.145 1.806 0.471 0.856 0.800 0.800 CB 1.419 6 residues pruned to eliminate duplicates Z: 8 4.385 1.811 0.324 0.362 0.714 0.286 N 1.122 Z: 6 4.866 1.548 1.207 0.698 0.600 0.400 CB 0.886 13 residues pruned to eliminate duplicates Z: 10 11.406 2.030 0.422 0.733 0.778 0.667 CB 1.373 Z: 9 12.256 2.108 0.653 0.785 0.750 0.625 CB 1.290 10 residues pruned to eliminate duplicates Z: 12 8.232 1.839 0.439 0.748 0.636 0.545 CB 1.181 12 residues pruned to eliminate duplicates Z: 7 9.221 2.056 0.502 0.525 0.833 0.333 CB 1.428 5 residues pruned to eliminate duplicates Z: 8 7.030 1.987 0.088 0.452 1.000 0.286 CB 1.291 7 residues pruned to eliminate duplicates Z: 9 10.658 2.062 0.473 0.696 0.750 0.625 CB 1.383 Z: 6 8.027 2.034 0.444 0.449 0.800 0.200 CB 1.609 6 residues pruned to eliminate duplicates Z: 6 4.230 2.346 0.122 0.236 0.600 0.400 CB 1.626 6 residues pruned to eliminate duplicates Z: 7 7.392 2.128 0.291 0.690 0.667 0.333 CB 1.385 7 residues pruned to eliminate duplicates Z: 9 11.921 2.024 0.574 0.671 0.750 0.250 CB 1.506 26 residues pruned to eliminate duplicates Z: 11 9.924 1.846 0.689 0.573 0.700 0.400 CB 1.340 10 residues pruned to eliminate duplicates Z: 8 21.479 2.474 0.340 0.738 1.000 0.571 CB 1.978 9 residues pruned to eliminate duplicates Z: 9 13.103 2.175 0.582 0.557 0.750 0.625 CB 1.698 9 residues pruned to eliminate duplicates Z: 8 14.148 2.488 0.423 0.691 0.714 0.429 CB 1.776 8 residues pruned to eliminate duplicates Z: 17 19.334 2.143 0.507 0.607 0.875 0.562 CB 1.545 23 residues pruned to eliminate duplicates Z: 15 24.127 2.298 0.553 0.790 0.929 0.857 CB 1.508 15 residues pruned to eliminate duplicates Z: 13 25.753 2.555 0.284 0.889 1.000 0.917 CB 1.631 15 residues pruned to eliminate duplicates Z: 16 19.996 2.290 0.292 0.853 0.933 0.800 CB 1.382 16 residues pruned to eliminate duplicates Z: 12 13.512 2.320 0.307 0.730 0.909 0.818 CB 1.202 12 residues pruned to eliminate duplicates Z: 15 18.833 2.390 0.500 0.671 0.929 0.714 CB 1.291 15 residues pruned to eliminate duplicates Z: 11 16.650 2.524 0.540 0.732 0.700 0.500 CB 1.570 11 residues pruned to eliminate duplicates Z: 7 5.997 2.423 0.066 0.665 0.667 0.667 CB 1.221 7 residues pruned to eliminate duplicates Z: 14 24.481 2.403 0.445 0.903 1.000 0.769 CB 1.394 14 residues pruned to eliminate duplicates 186 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 9 D: 6 E: 10 F: 7 G: 11 H: 8 I: 6 J: 10 K: 6 L: 7 M: 6 N: 6 O: 7 P: 7 Q: 6 R: 11 S: 12 T: 8 U: 11 V: 19 CC for partial structure against native data = 12.14 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.576, Connect. = 0.656 for dens.mod. cycle 1 = 0.300, Contrast = 0.670, Connect. = 0.673 for dens.mod. cycle 2 = 0.300, Contrast = 0.692, Connect. = 0.700 for dens.mod. cycle 3 = 0.300, Contrast = 0.678, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.667, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.658, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.650, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.643, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.639, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.634, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2081 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 532 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.980 2.164 0.368 0.756 0.800 0.600 CB 0.899 B: 10 3.475 1.636 0.445 0.109 0.778 0.222 O 1.034 C: 11 22.075 2.593 0.299 0.844 1.000 0.700 CB 1.541 D: 7 6.804 1.879 0.431 0.566 0.833 0.500 N 1.163 E: 9 12.503 2.348 0.758 0.771 0.875 0.500 CB 0.963 F: 7 7.134 1.960 0.320 0.415 0.833 0.500 CB 1.476 G: 9 4.683 1.814 0.024 0.579 0.625 0.500 O 1.321 H: 6 2.968 1.987 -0.145 0.286 0.600 0.400 O 1.656 I: 11 15.750 2.478 0.357 0.785 0.800 0.600 CB 1.442 8 residues pruned to eliminate duplicates J: 12 14.625 2.495 0.362 0.873 1.000 0.818 CB 0.945 13 residues pruned to eliminate duplicates K: 7 8.309 2.487 0.366 0.644 0.667 0.500 CB 1.309 7 residues pruned to eliminate duplicates 7 1.996 1.767 0.038 0.401 0.500 0.500 CB 0.986 ? L: 6 2.638 1.898 0.071 0.429 0.600 0.400 CB 1.041 M: 6 4.055 1.810 0.294 0.300 0.600 0.400 CB 1.613 N: 6 6.214 2.162 -0.031 0.555 0.800 0.400 CB 1.572 O: 6 5.492 2.202 0.660 0.354 0.600 0.600 CB 1.312 P: 6 4.813 2.112 0.348 0.282 0.600 0.600 O 1.611 Q: 7 3.020 1.889 -0.113 0.285 0.667 0.333 CB 1.408 R: 10 4.727 1.749 0.060 0.330 0.667 0.222 CB 1.536 S: 7 3.877 1.973 0.466 0.194 0.500 0.333 N 1.577 T: 7 6.003 1.765 0.575 0.420 0.667 0.333 CB 1.437 U: 6 7.400 1.658 1.076 0.516 1.000 0.400 N 0.947 V: 13 16.292 2.310 0.416 0.812 1.000 0.917 CB 1.097 13 residues pruned to eliminate duplicates W: 6 7.222 2.234 0.427 0.204 1.000 0.200 CB 1.439 5 residues pruned to eliminate duplicates X: 7 5.690 1.567 0.196 0.674 0.833 0.333 O 1.266 Y: 6 3.210 1.846 0.406 0.321 0.400 0.400 N 1.683 Z: 8 6.567 2.012 0.130 0.354 0.857 0.286 N 1.491 Z: 6 2.715 1.886 0.271 0.331 0.400 0.400 CB 1.524 6 residues pruned to eliminate duplicates Z: 8 5.021 1.842 0.149 0.314 0.857 0.714 N 1.286 Z: 7 3.949 1.962 0.109 0.323 0.667 0.500 CB 1.351 Z: 6 3.052 1.995 0.071 0.269 0.600 0.200 CB 1.384 Z: 8 3.906 1.677 0.551 0.214 0.571 0.571 N 1.391 Z: 8 7.675 1.675 0.510 0.614 0.857 0.429 CB 1.201 Z: 6 3.459 1.965 0.009 0.316 0.600 0.200 O 1.595 Z: 12 5.220 1.843 0.067 0.296 0.727 0.545 CB 1.383 Z: 6 3.079 1.856 0.340 0.280 0.600 0.600 CB 1.183 Z: 8 7.780 1.762 0.234 0.652 0.857 0.857 CB 1.369 7 residues pruned to eliminate duplicates Z: 8 7.497 1.638 0.274 0.645 1.000 0.857 CB 1.186 Z: 6 2.010 1.523 0.150 0.359 0.800 0.400 CB 0.747 Z: 13 13.664 2.077 0.485 0.767 0.917 0.750 CB 1.101 13 residues pruned to eliminate duplicates Z: 9 2.972 2.002 0.180 0.287 0.375 0.125 CB 1.507 Z: 13 13.258 1.899 0.837 0.562 0.750 0.500 CB 1.377 11 residues pruned to eliminate duplicates Z: 8 6.201 1.873 0.136 0.303 0.857 0.429 N 1.601 7 residues pruned to eliminate duplicates Z: 6 3.188 1.644 0.128 0.275 0.800 0.400 O 1.241 Z: 6 7.777 1.748 0.616 0.624 0.800 0.200 O 1.369 Z: 12 7.345 1.735 0.461 0.362 0.727 0.364 N 1.394 Z: 6 3.193 1.798 0.258 0.338 0.600 0.400 N 1.256 Z: 9 3.594 1.804 0.243 0.263 0.625 0.375 CB 1.189 9 residues pruned to eliminate duplicates Z: 8 5.019 1.835 0.222 0.348 0.714 0.571 O 1.397 Z: 8 2.698 1.653 -0.118 0.205 0.857 0.571 CB 1.159 Z: 7 2.048 1.558 0.454 0.412 0.667 0.500 CB 0.607 Z: 6 3.657 1.497 0.188 0.628 0.800 0.400 CB 1.019 Z: 11 4.324 1.860 -0.063 0.404 0.600 0.500 CB 1.446 Z: 7 2.714 1.503 -0.127 0.497 0.833 0.500 CB 1.017 Z: 8 5.223 1.761 -0.023 0.573 0.714 0.571 CB 1.497 5 residues pruned to eliminate duplicates Z: 7 2.227 1.664 0.479 0.259 0.500 0.333 O 0.973 Z: 6 2.136 1.672 0.000 0.333 0.600 0.600 CB 1.143 6 1.717 1.637 0.168 0.100 0.600 0.200 CB 1.116 ? 7 1.375 1.300 0.612 0.228 0.500 0.333 O 0.736 ? Z: 8 5.134 1.636 0.498 0.364 0.857 0.571 CB 1.070 Z: 9 4.339 1.878 0.375 0.181 0.500 0.375 CB 1.744 Z: 10 6.961 1.424 0.767 0.446 0.778 0.222 O 1.253 Z: 6 5.225 1.564 0.013 0.770 1.000 0.600 O 1.161 6 1.396 1.406 -0.309 0.341 0.800 0.400 CB 0.956 ? Z: 8 2.148 1.366 0.136 0.248 0.571 0.286 N 1.225 Z: 11 5.993 1.482 0.360 0.647 0.800 0.500 CB 1.024 9 residues pruned to eliminate duplicates 6 0.711 1.397 -0.166 0.415 0.800 0.200 CB 0.373 ? Z: 6 3.577 1.768 -0.179 0.637 0.800 0.400 CB 1.211 Z: 7 2.076 1.175 0.485 0.269 0.667 0.500 O 0.948 Z: 6 4.003 1.530 0.427 0.314 0.800 0.400 N 1.260 Z: 7 5.011 1.388 0.485 0.744 0.833 0.500 O 0.957 6 residues pruned to eliminate duplicates Z: 6 2.641 1.455 0.600 0.284 0.600 0.400 CB 1.079 Z: 6 3.524 2.059 -0.103 0.461 0.800 0.600 CB 1.110 Z: 10 6.578 1.535 0.225 0.629 1.000 0.667 CB 1.033 Z: 8 5.398 1.720 0.086 0.525 0.857 0.714 CB 1.244 8 residues pruned to eliminate duplicates Z: 16 7.448 1.769 0.267 0.365 0.733 0.467 CB 1.352 12 residues pruned to eliminate duplicates 6 1.943 1.371 0.827 0.278 0.400 0.400 O 1.114 ? 6 1.206 1.268 0.079 0.287 0.600 0.600 CB 0.836 ? Z: 6 2.576 1.259 0.868 0.100 0.800 0.400 O 1.020 Z: 7 2.517 1.267 0.556 0.240 0.667 0.333 CB 1.057 Z: 9 3.390 1.690 0.006 0.350 0.750 0.375 CB 1.105 6 residues pruned to eliminate duplicates Z: 9 3.710 1.532 0.111 0.363 0.750 0.375 CB 1.190 Z: 7 2.255 1.615 -0.018 0.106 0.833 0.333 CB 1.149 Z: 7 10.603 1.599 0.895 0.781 1.000 0.833 CB 1.115 8 residues pruned to eliminate duplicates Z: 7 4.787 1.367 0.642 0.428 0.833 0.667 CB 1.125 Z: 8 2.845 1.462 -0.020 0.284 0.857 0.571 CB 1.117 Z: 15 6.063 1.905 0.561 0.198 0.643 0.143 CB 1.214 Z: 7 3.838 1.386 0.389 0.337 0.833 0.500 N 1.167 Z: 10 13.418 2.512 0.374 0.764 0.889 0.444 CB 1.153 9 residues pruned to eliminate duplicates Z: 7 5.968 1.410 1.070 0.354 0.833 0.500 O 1.172 Z: 8 2.680 1.306 0.600 0.348 0.571 0.429 CB 1.001 Z: 11 2.972 1.497 0.221 0.185 0.700 0.400 CB 1.073 Z: 10 9.942 2.252 0.313 0.503 0.667 0.222 N 1.677 Z: 12 4.832 1.543 0.142 0.342 0.818 0.273 O 1.199 Using tripeptides from previous cycle as seeds Z: 8 4.106 1.615 0.496 0.452 0.571 0.143 CB 1.180 Z: 7 6.467 1.651 0.479 0.796 0.833 0.667 O 1.001 7 residues pruned to eliminate duplicates Z: 6 12.190 1.760 0.597 0.850 1.000 0.800 O 1.436 8 residues pruned to eliminate duplicates Z: 8 8.919 1.674 0.485 0.766 0.857 0.429 CB 1.249 5 residues pruned to eliminate duplicates Z: 6 3.668 1.129 0.758 0.563 0.800 0.600 CA 0.973 Z: 7 3.813 1.309 0.798 0.309 0.833 0.333 O 0.981 6 residues pruned to eliminate duplicates Z: 7 5.528 1.654 0.602 0.474 0.833 0.500 CB 1.048 Z: 6 3.424 1.968 -0.123 0.180 0.800 0.000 CB 1.632 Z: 6 2.905 1.215 -0.109 0.706 1.000 0.400 CB 0.995 4 residues pruned to eliminate duplicates Z: 6 4.002 1.403 0.117 0.412 1.000 0.800 CA 1.252 7 residues pruned to eliminate duplicates Z: 6 5.569 1.744 0.308 0.186 1.000 0.800 O 1.591 6 residues pruned to eliminate duplicates Z: 7 5.854 2.056 -0.055 0.373 0.833 0.500 O 1.692 18 residues pruned to eliminate duplicates Z: 6 3.743 1.412 0.450 0.218 1.000 0.400 O 1.140 4 residues pruned to eliminate duplicates Z: 8 5.002 1.745 0.541 0.350 0.571 0.286 O 1.447 Z: 8 4.168 1.587 0.952 0.431 0.429 0.143 O 1.274 9 residues pruned to eliminate duplicates Z: 11 8.623 1.466 0.806 0.471 0.800 0.400 CB 1.326 Z: 7 4.515 1.422 0.374 0.455 0.833 0.333 O 1.184 6 1.383 1.622 0.329 0.176 0.400 0.200 CB 1.061 ? Z: 6 2.754 1.390 0.291 0.439 0.800 0.600 O 0.914 Z: 7 3.257 1.528 -0.089 0.459 1.000 0.667 CB 0.996 Z: 9 7.161 1.526 0.341 0.465 1.000 0.250 CB 1.283 Z: 7 5.769 1.662 0.351 0.486 0.833 0.500 O 1.275 4 residues pruned to eliminate duplicates Z: 6 4.905 1.969 0.605 0.283 0.600 0.400 N 1.477 7 residues pruned to eliminate duplicates Z: 6 5.251 1.500 0.349 0.721 1.000 1.000 CB 0.950 Z: 6 5.495 1.655 0.099 0.603 1.000 0.600 O 1.224 5 residues pruned to eliminate duplicates Z: 7 5.453 1.719 0.521 0.608 0.667 0.500 O 1.153 7 residues pruned to eliminate duplicates Z: 7 5.544 1.952 0.542 0.684 0.833 0.667 CB 0.762 7 residues pruned to eliminate duplicates Z: 7 7.730 1.976 0.447 0.662 0.833 0.333 CB 1.140 6 residues pruned to eliminate duplicates Z: 8 9.221 1.822 0.052 0.785 1.000 0.571 CB 1.415 8 residues pruned to eliminate duplicates Z: 7 9.721 2.005 0.241 0.615 1.000 0.333 CB 1.430 7 residues pruned to eliminate duplicates Z: 7 10.857 2.037 0.181 0.698 1.000 0.500 CB 1.538 7 residues pruned to eliminate duplicates Z: 9 6.886 1.662 0.251 0.575 1.000 0.500 CB 1.090 9 residues pruned to eliminate duplicates Z: 7 11.067 1.969 0.649 0.523 1.000 0.500 CB 1.360 7 residues pruned to eliminate duplicates Z: 9 6.811 1.846 -0.010 0.610 1.000 0.875 CB 1.187 8 residues pruned to eliminate duplicates Z: 11 5.998 1.532 0.229 0.815 0.700 0.600 CB 1.095 6 residues pruned to eliminate duplicates Z: 8 4.430 1.624 -0.126 0.729 0.857 0.571 CB 1.120 8 residues pruned to eliminate duplicates Z: 8 4.924 1.666 0.047 0.639 0.857 0.714 CB 1.093 8 residues pruned to eliminate duplicates Z: 9 2.729 1.657 -0.258 0.479 0.750 0.375 CB 1.069 9 residues pruned to eliminate duplicates Z: 13 3.215 1.634 0.378 0.225 0.500 0.417 CB 1.137 13 residues pruned to eliminate duplicates Z: 12 5.178 1.762 0.178 0.427 0.818 0.455 CB 0.991 12 residues pruned to eliminate duplicates Z: 13 5.250 1.624 0.379 0.527 0.750 0.500 CB 0.879 13 residues pruned to eliminate duplicates Z: 15 6.866 1.695 0.529 0.473 0.643 0.500 CB 1.132 15 residues pruned to eliminate duplicates Z: 7 6.827 1.637 0.194 0.675 1.000 0.500 N 1.213 6 residues pruned to eliminate duplicates Z: 8 12.011 1.674 0.552 0.806 1.000 0.429 CB 1.337 8 residues pruned to eliminate duplicates Z: 6 9.452 1.815 0.513 0.818 1.000 0.800 CB 1.167 6 residues pruned to eliminate duplicates Z: 7 10.375 1.739 0.445 0.833 1.000 0.833 CB 1.264 7 residues pruned to eliminate duplicates Z: 8 3.996 1.966 -0.020 0.340 0.714 0.429 CB 1.306 16 residues pruned to eliminate duplicates Z: 9 6.431 1.738 0.634 0.541 0.625 0.625 CB 1.231 7 residues pruned to eliminate duplicates Z: 8 8.675 1.941 0.388 0.705 0.714 0.286 CB 1.413 Z: 6 4.084 1.736 0.303 0.578 0.800 0.000 CB 0.936 6 residues pruned to eliminate duplicates Z: 8 10.143 1.805 0.471 0.666 0.857 0.571 CB 1.445 8 residues pruned to eliminate duplicates Z: 8 7.006 1.700 0.481 0.634 0.714 0.286 O 1.298 7 residues pruned to eliminate duplicates Z: 10 7.494 1.676 0.557 0.623 0.667 0.222 CB 1.279 9 residues pruned to eliminate duplicates Z: 11 11.677 2.054 0.253 0.706 0.900 0.700 CB 1.321 Z: 12 10.153 2.290 0.163 0.770 0.727 0.545 CB 1.245 Z: 7 19.044 2.622 0.244 0.843 1.000 0.833 CB 1.775 33 residues pruned to eliminate duplicates Z: 13 27.649 2.449 0.683 0.850 1.000 0.667 CB 1.434 8 residues pruned to eliminate duplicates Z: 13 23.840 2.514 0.475 0.879 1.000 0.833 CB 1.346 13 residues pruned to eliminate duplicates Z: 10 14.636 2.583 0.420 0.590 0.667 0.333 CB 1.830 10 residues pruned to eliminate duplicates Z: 9 18.929 2.628 0.521 0.646 0.750 0.500 O 1.948 9 residues pruned to eliminate duplicates Z: 10 25.011 2.871 0.379 0.897 0.889 0.889 CB 1.695 10 residues pruned to eliminate duplicates Z: 11 18.028 2.567 0.779 0.656 0.700 0.400 CB 1.542 11 residues pruned to eliminate duplicates Z: 10 22.357 2.849 0.448 0.862 1.000 0.778 CB 1.326 10 residues pruned to eliminate duplicates Z: 13 13.795 2.350 0.366 0.664 0.917 0.667 CB 1.163 13 residues pruned to eliminate duplicates Z: 15 13.357 2.264 0.597 0.708 0.643 0.643 CB 1.272 15 residues pruned to eliminate duplicates Z: 11 26.156 2.684 0.659 0.880 1.000 0.900 CB 1.346 11 residues pruned to eliminate duplicates 192 residues left after pruning, divided into chains as follows: A: 11 B: 7 C: 7 D: 11 E: 7 F: 7 G: 7 H: 9 I: 6 J: 7 K: 7 L: 9 M: 11 N: 6 O: 7 P: 10 Q: 11 R: 8 S: 11 T: 10 U: 14 V: 9 CC for partial structure against native data = 13.09 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.562, Connect. = 0.652 for dens.mod. cycle 1 = 0.300, Contrast = 0.642, Connect. = 0.667 for dens.mod. cycle 2 = 0.300, Contrast = 0.669, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.657, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.649, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.642, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.637, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.633, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.630, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.626, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2087 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 522 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.138 2.456 0.008 0.349 0.600 0.400 N 1.467 B: 15 9.039 1.944 0.404 0.291 0.786 0.357 O 1.425 C: 7 9.570 2.056 0.660 0.427 0.667 0.500 O 1.852 D: 12 17.969 2.293 0.441 0.864 0.909 0.909 CB 1.322 E: 8 5.305 2.255 0.804 0.328 0.429 0.286 N 1.389 F: 9 8.811 1.850 0.185 0.726 0.875 0.500 CB 1.325 G: 6 2.288 1.811 0.488 0.405 0.400 0.200 CB 1.049 H: 9 9.121 2.063 0.310 0.739 0.625 0.375 CB 1.541 8 residues pruned to eliminate duplicates I: 8 7.836 2.321 0.162 0.352 0.857 0.429 CB 1.503 J: 7 6.132 2.103 0.351 0.246 0.667 0.333 CB 1.771 K: 6 4.060 1.410 0.182 0.726 0.800 0.800 O 1.110 L: 6 4.102 1.988 0.650 0.100 0.600 0.200 CB 1.553 M: 12 2.983 1.575 0.337 0.131 0.545 0.273 CB 1.240 N: 6 2.225 1.623 -0.291 0.414 0.800 0.400 CB 1.183 O: 7 6.823 1.949 0.594 0.499 0.667 0.500 N 1.346 7 1.841 1.326 0.678 0.242 0.500 0.333 N 0.911 ? P: 6 3.133 1.653 0.093 0.320 0.800 0.600 CB 1.181 Q: 6 4.304 1.984 0.060 0.654 0.800 0.800 CB 0.991 R: 7 8.031 1.925 0.440 0.596 0.667 0.500 O 1.618 S: 8 6.990 1.642 0.389 0.576 0.857 0.571 N 1.256 T: 6 6.812 1.699 0.530 0.528 0.800 0.400 N 1.426 U: 10 3.701 1.685 0.457 0.237 0.556 0.222 CB 1.228 9 residues pruned to eliminate duplicates V: 7 4.430 2.021 0.076 0.364 0.667 0.500 CB 1.444 W: 9 7.351 1.873 0.564 0.626 0.625 0.375 CB 1.261 X: 7 6.881 1.911 0.537 0.235 0.833 0.667 N 1.562 Y: 6 4.630 1.588 -0.006 0.525 1.000 0.200 CB 1.280 Z: 8 3.233 1.920 0.202 0.235 0.571 0.429 CB 1.260 Z: 7 5.293 1.585 0.249 0.468 0.833 0.667 CB 1.353 Z: 7 2.226 1.917 -0.227 0.218 0.667 0.667 CB 1.281 Z: 8 13.017 2.229 0.266 0.389 1.000 0.571 CB 1.962 6 residues pruned to eliminate duplicates Z: 6 7.070 1.807 0.187 0.576 1.000 0.800 CB 1.371 6 1.561 1.642 -0.024 0.292 0.600 0.400 O 0.916 ? Z: 6 4.561 1.882 0.409 0.291 0.600 0.400 N 1.620 5 residues pruned to eliminate duplicates Z: 6 3.939 1.776 -0.146 0.360 1.000 0.600 CB 1.351 Z: 9 10.782 2.222 0.437 0.538 0.750 0.250 N 1.533 9 residues pruned to eliminate duplicates Z: 6 2.877 1.771 -0.054 0.293 0.600 0.600 CB 1.614 Z: 7 3.518 1.345 0.253 0.638 0.833 0.333 O 0.899 Z: 7 6.080 2.183 -0.159 0.470 0.833 0.667 CB 1.673 Z: 6 4.504 2.202 -0.164 0.374 0.800 0.600 CB 1.566 Z: 11 2.848 1.534 0.490 0.130 0.500 0.100 CB 1.250 Z: 6 2.550 1.488 0.226 0.289 0.800 0.400 O 0.990 6 1.591 1.552 0.532 0.291 0.400 0.400 N 0.945 ? Z: 8 6.476 1.580 0.434 0.547 0.857 0.857 O 1.203 Z: 7 4.150 1.707 -0.078 0.542 0.833 0.667 CB 1.239 7 residues pruned to eliminate duplicates Z: 12 16.704 2.225 0.448 0.786 0.909 0.727 CB 1.337 20 residues pruned to eliminate duplicates Z: 7 4.181 1.573 0.241 0.343 1.000 0.333 CB 1.037 Z: 6 4.106 1.673 0.011 0.826 0.800 0.800 CB 1.023 Z: 6 6.271 1.823 -0.096 0.552 1.000 0.600 CB 1.618 Z: 7 3.271 1.607 0.674 0.249 0.500 0.333 N 1.325 Z: 6 6.173 1.644 1.024 0.521 0.600 0.400 N 1.354 Z: 9 5.917 1.884 0.268 0.585 0.875 0.750 CB 0.923 Z: 6 2.366 1.569 -0.007 0.318 0.800 0.600 N 1.038 Z: 10 6.269 1.707 0.508 0.326 0.778 0.333 N 1.264 5 residues pruned to eliminate duplicates Z: 7 7.312 2.071 0.501 0.411 0.833 0.333 CB 1.266 Z: 9 4.310 1.493 0.240 0.485 0.750 0.250 CB 1.114 Z: 8 3.288 1.755 0.593 0.234 0.571 0.143 CB 1.061 Z: 13 20.395 2.255 0.368 0.900 1.000 1.000 CB 1.363 12 residues pruned to eliminate duplicates Z: 11 3.860 1.475 0.265 0.276 0.700 0.300 CB 1.205 Z: 6 5.105 1.507 0.774 0.475 0.800 0.400 CB 1.095 7 residues pruned to eliminate duplicates Z: 10 4.908 1.954 0.109 0.159 0.667 0.556 CB 1.717 Z: 13 4.385 1.698 0.140 0.182 0.667 0.417 CB 1.438 Z: 6 3.484 1.721 0.294 0.281 0.600 0.400 CB 1.492 Z: 7 2.910 1.635 0.420 0.282 0.500 0.333 CB 1.310 Z: 6 5.038 1.802 0.219 0.576 0.800 0.600 CB 1.191 Z: 7 3.987 1.402 0.256 0.738 0.667 0.667 CB 1.120 Z: 7 7.024 1.797 0.048 0.751 0.833 0.667 O 1.460 7 residues pruned to eliminate duplicates Z: 6 3.333 1.387 0.146 0.470 0.800 0.200 CB 1.208 Z: 7 3.071 1.610 0.264 0.291 0.667 0.333 CB 1.168 Z: 7 3.413 1.707 -0.033 0.434 0.833 0.500 CB 1.085 7 residues pruned to eliminate duplicates Z: 6 4.302 1.514 0.219 0.454 0.800 0.800 N 1.365 Z: 6 3.339 1.412 0.427 0.350 0.800 0.400 CB 1.090 6 1.583 1.348 -0.255 0.282 0.800 0.400 CB 1.127 ? Z: 9 10.532 1.841 1.005 0.725 0.625 0.625 CB 1.317 7 residues pruned to eliminate duplicates Z: 8 7.119 1.781 1.029 0.368 0.714 0.429 CB 1.200 Z: 6 3.118 1.499 0.737 0.254 0.800 0.400 CB 0.888 Z: 6 4.551 1.555 0.987 0.507 0.800 0.800 CB 0.817 Z: 8 2.777 1.405 0.302 0.341 0.714 0.571 CB 0.954 Z: 6 2.436 1.483 0.195 0.365 0.600 0.400 N 1.186 Z: 7 5.008 1.814 0.154 0.589 0.667 0.500 CB 1.345 7 residues pruned to eliminate duplicates Z: 12 7.077 1.856 0.415 0.275 0.818 0.455 CB 1.281 Z: 8 3.125 1.485 0.393 0.202 0.714 0.286 CB 1.139 Z: 6 2.831 1.498 0.773 0.157 0.600 0.200 CB 1.210 Z: 7 4.773 1.694 0.233 0.533 0.833 0.667 CB 1.084 6 1.176 1.290 0.130 0.480 0.800 0.600 C 0.460 ? Z: 11 8.621 1.816 0.273 0.399 0.900 0.500 CB 1.458 7 residues pruned to eliminate duplicates Z: 7 2.870 1.176 0.239 0.515 0.833 0.500 O 0.950 Z: 7 3.503 1.884 -0.055 0.232 0.667 0.500 CB 1.646 Z: 12 4.925 1.714 0.326 0.235 0.636 0.364 CB 1.397 7 1.714 1.499 0.495 0.288 0.333 0.333 CB 1.190 ? Z: 8 2.175 1.384 0.023 0.288 0.714 0.429 O 1.032 Using tripeptides from previous cycle as seeds Z: 7 6.778 2.106 0.062 0.361 0.833 0.500 N 1.725 7 residues pruned to eliminate duplicates Z: 8 6.626 2.172 0.074 0.271 0.714 0.429 N 1.950 18 residues pruned to eliminate duplicates Z: 7 3.021 2.128 -0.125 0.083 0.667 0.167 N 1.702 7 residues pruned to eliminate duplicates Z: 8 7.486 2.193 0.232 0.427 0.714 0.286 CB 1.582 8 residues pruned to eliminate duplicates Z: 9 9.413 2.067 0.371 0.327 0.875 0.375 CB 1.622 9 residues pruned to eliminate duplicates Z: 7 5.378 1.829 0.238 0.482 0.667 0.333 O 1.481 5 residues pruned to eliminate duplicates Z: 10 11.549 1.996 0.322 0.672 0.889 0.778 CB 1.400 17 residues pruned to eliminate duplicates Z: 8 7.238 1.649 0.387 0.588 0.857 0.429 O 1.282 8 residues pruned to eliminate duplicates Z: 11 6.552 2.088 0.130 0.236 0.700 0.400 O 1.704 9 residues pruned to eliminate duplicates Z: 6 7.242 2.342 0.355 0.305 0.600 0.600 O 2.113 Z: 8 8.920 1.984 0.236 0.583 0.857 0.571 CB 1.482 14 residues pruned to eliminate duplicates Z: 12 11.385 2.145 0.054 0.515 0.909 0.455 CB 1.646 12 residues pruned to eliminate duplicates Z: 11 10.897 2.244 0.023 0.536 0.900 0.600 CB 1.609 11 residues pruned to eliminate duplicates Z: 8 5.011 2.210 0.240 0.252 0.571 0.429 N 1.608 Z: 8 3.363 1.281 0.287 0.260 0.857 0.571 CA 1.184 Z: 6 2.134 1.298 0.754 0.283 0.600 0.200 O 0.893 6 1.720 1.632 0.106 0.312 0.400 0.000 CB 1.312 ? Z: 6 2.951 1.652 -0.094 0.386 0.800 0.200 O 1.243 4 residues pruned to eliminate duplicates Z: 6 7.259 1.962 0.200 0.666 0.800 0.600 O 1.478 Z: 8 11.914 1.927 0.525 0.734 0.857 0.857 CB 1.449 Z: 7 8.863 1.895 0.454 0.634 0.833 0.667 CB 1.390 7 residues pruned to eliminate duplicates Z: 6 7.063 1.847 0.439 0.656 0.800 0.400 O 1.286 6 residues pruned to eliminate duplicates Z: 10 6.151 1.895 0.809 0.382 0.556 0.111 O 1.221 Z: 12 9.651 1.764 0.337 0.604 0.818 0.636 O 1.365 10 residues pruned to eliminate duplicates Z: 7 10.620 1.770 1.057 0.753 0.833 0.333 CB 1.141 7 residues pruned to eliminate duplicates Z: 6 3.116 1.166 0.651 0.452 0.800 0.600 O 0.950 Z: 6 4.407 1.415 0.613 0.315 1.000 0.200 CB 1.059 Z: 8 5.157 1.423 0.622 0.341 0.857 0.571 CB 1.172 12 residues pruned to eliminate duplicates Z: 6 4.194 1.464 1.213 0.300 0.600 0.400 CB 1.206 7 residues pruned to eliminate duplicates Z: 7 5.053 1.609 0.509 0.629 0.833 0.333 CB 0.904 Z: 6 6.707 1.574 0.725 0.712 1.000 0.200 CB 0.912 6 residues pruned to eliminate duplicates Z: 6 3.522 1.407 0.661 0.798 1.000 0.400 CB 0.519 6 residues pruned to eliminate duplicates Z: 6 8.672 1.832 0.684 0.439 0.800 0.400 O 1.674 Z: 6 8.440 1.771 0.698 0.517 0.800 0.400 N 1.543 6 residues pruned to eliminate duplicates Z: 6 3.637 1.606 0.526 0.440 0.600 0.200 O 1.177 6 residues pruned to eliminate duplicates Z: 6 4.944 1.649 1.118 0.250 0.600 0.200 C 1.407 4 residues pruned to eliminate duplicates Z: 8 5.778 1.893 0.419 0.359 0.714 0.286 CB 1.325 6 residues pruned to eliminate duplicates Z: 7 6.036 1.695 0.472 0.712 0.833 0.500 CB 0.977 Z: 6 4.952 1.884 0.277 0.688 1.000 0.800 CB 0.775 6 residues pruned to eliminate duplicates Z: 6 2.037 1.684 -0.146 0.390 0.600 0.600 O 1.185 6 residues pruned to eliminate duplicates Z: 7 5.548 1.877 0.314 0.533 0.833 0.667 CB 1.068 24 residues pruned to eliminate duplicates Z: 7 6.780 1.612 0.159 0.590 1.000 0.667 O 1.359 7 residues pruned to eliminate duplicates Z: 11 9.820 1.782 0.377 0.458 0.900 0.400 N 1.467 Z: 8 8.942 2.035 -0.082 0.742 1.000 0.571 CB 1.456 19 residues pruned to eliminate duplicates Z: 8 7.446 2.039 0.325 0.510 0.857 0.429 CB 1.203 8 residues pruned to eliminate duplicates Z: 7 10.587 2.128 0.496 0.622 0.833 0.500 CB 1.452 7 residues pruned to eliminate duplicates Z: 10 8.360 2.090 0.516 0.459 0.778 0.333 CB 1.179 10 residues pruned to eliminate duplicates Z: 8 11.873 2.113 0.541 0.527 1.000 0.429 CB 1.341 7 residues pruned to eliminate duplicates Z: 7 5.367 1.992 0.719 0.434 0.833 0.167 CB 0.822 7 residues pruned to eliminate duplicates Z: 12 7.736 1.715 0.575 0.470 0.636 0.364 N 1.399 6 residues pruned to eliminate duplicates Z: 9 6.860 1.536 0.519 0.642 0.750 0.500 N 1.213 10 residues pruned to eliminate duplicates Z: 10 7.782 1.677 0.249 0.749 0.778 0.333 CB 1.275 10 residues pruned to eliminate duplicates Z: 16 7.117 1.744 0.477 0.286 0.667 0.200 N 1.362 9 residues pruned to eliminate duplicates Z: 18 11.439 1.618 0.567 0.541 0.882 0.353 CB 1.192 30 residues pruned to eliminate duplicates Z: 9 5.065 1.372 0.379 0.675 0.750 0.750 O 1.074 9 residues pruned to eliminate duplicates Z: 16 5.313 1.722 0.271 0.347 0.733 0.400 CB 1.010 14 residues pruned to eliminate duplicates Z: 8 4.879 1.627 0.179 0.657 0.714 0.571 CB 1.163 8 residues pruned to eliminate duplicates Z: 19 10.277 1.729 0.584 0.342 0.778 0.389 N 1.350 19 residues pruned to eliminate duplicates Z: 6 4.663 1.523 0.489 0.619 0.800 0.600 CB 1.027 Z: 6 2.734 1.504 0.511 0.553 0.600 0.200 CB 0.852 6 residues pruned to eliminate duplicates Z: 11 4.704 1.690 0.264 0.513 0.700 0.500 CB 0.982 Z: 8 20.460 2.448 0.766 0.609 0.857 0.429 CB 1.882 10 residues pruned to eliminate duplicates Z: 15 21.099 2.123 0.624 0.810 1.000 0.571 CB 1.248 11 residues pruned to eliminate duplicates Z: 10 17.872 2.216 0.879 0.601 0.778 0.778 N 1.672 10 residues pruned to eliminate duplicates Z: 8 18.911 2.473 0.666 0.753 0.857 0.429 CB 1.615 11 residues pruned to eliminate duplicates Z: 10 24.321 2.620 0.527 0.876 1.000 0.778 CB 1.472 10 residues pruned to eliminate duplicates Z: 13 22.816 2.353 0.337 0.841 1.000 0.750 CB 1.561 13 residues pruned to eliminate duplicates Z: 12 9.466 2.211 0.444 0.518 0.818 0.364 CB 1.073 12 residues pruned to eliminate duplicates Z: 10 14.466 2.430 0.477 0.680 0.889 0.556 CB 1.281 10 residues pruned to eliminate duplicates Z: 11 10.338 2.179 0.464 0.474 0.800 0.400 CB 1.315 11 residues pruned to eliminate duplicates Z: 9 16.474 2.229 0.798 0.679 0.875 0.625 CB 1.409 9 residues pruned to eliminate duplicates Z: 7 10.660 2.290 0.538 0.713 0.833 0.667 CB 1.222 7 residues pruned to eliminate duplicates Z: 16 23.804 2.052 0.819 0.877 1.000 0.800 CB 1.196 16 residues pruned to eliminate duplicates Z: 6 6.038 1.440 0.997 0.275 1.000 0.200 CB 1.211 Z: 6 2.613 1.215 0.818 0.334 0.800 0.200 CB 0.793 6 residues pruned to eliminate duplicates Z: 12 3.351 1.641 0.372 0.141 0.727 0.364 CB 0.963 197 residues left after pruning, divided into chains as follows: A: 12 B: 6 C: 9 D: 7 E: 6 F: 9 G: 7 H: 9 I: 8 J: 7 K: 12 L: 7 M: 12 N: 8 O: 7 P: 10 Q: 11 R: 13 S: 6 T: 12 U: 19 CC for partial structure against native data = 11.75 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.592, Connect. = 0.664 for dens.mod. cycle 1 = 0.300, Contrast = 0.677, Connect. = 0.679 for dens.mod. cycle 2 = 0.300, Contrast = 0.693, Connect. = 0.704 for dens.mod. cycle 3 = 0.300, Contrast = 0.676, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.665, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.657, Connect. = 0.720 for dens.mod. cycle 6 = 0.300, Contrast = 0.651, Connect. = 0.723 for dens.mod. cycle 7 = 0.300, Contrast = 0.647, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.645, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.641, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2007 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 498 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.692 1.946 0.007 0.461 0.857 0.571 CB 1.566 B: 7 7.620 1.953 -0.062 0.772 1.000 0.833 CB 1.335 C: 8 16.945 2.514 0.504 0.774 1.000 0.429 CB 1.330 D: 7 6.219 2.369 0.075 0.313 0.667 0.500 CB 1.840 E: 7 3.403 1.852 0.218 0.326 0.833 0.500 CB 0.894 F: 7 2.184 1.973 -0.093 0.394 0.500 0.500 CB 1.115 G: 7 6.666 1.425 1.071 0.766 0.833 0.667 CB 0.874 H: 11 5.252 1.747 0.426 0.171 0.700 0.300 N 1.420 16 residues pruned to eliminate duplicates I: 6 10.999 1.999 0.359 0.624 1.000 0.400 CB 1.611 J: 7 2.321 1.649 0.500 0.366 0.500 0.333 CB 0.885 K: 7 5.848 2.039 0.093 0.527 0.833 0.333 CB 1.251 L: 6 2.472 1.927 0.434 0.261 0.400 0.200 CB 1.314 M: 6 2.325 1.754 -0.037 0.289 0.600 0.200 N 1.301 N: 9 5.169 1.727 0.740 0.186 0.625 0.375 N 1.418 O: 6 3.452 2.097 0.304 0.383 0.400 0.400 CB 1.598 6 residues pruned to eliminate duplicates P: 8 8.108 2.254 0.119 0.312 0.857 0.571 CB 1.746 Q: 6 6.787 1.667 0.801 0.460 0.800 0.400 O 1.316 R: 8 5.650 1.350 0.891 0.705 0.714 0.286 O 0.972 S: 10 11.721 2.298 0.589 0.771 0.778 0.778 CB 1.083 T: 9 5.193 1.863 0.252 0.288 0.750 0.375 CB 1.333 9 residues pruned to eliminate duplicates U: 6 5.322 2.375 0.212 0.251 0.800 0.400 N 1.376 V: 7 4.304 1.574 0.494 0.489 0.667 0.333 CB 1.133 W: 11 4.140 1.431 0.915 0.146 0.600 0.400 O 1.233 X: 6 5.902 1.827 0.165 0.724 0.800 0.600 CB 1.266 Y: 7 4.605 1.684 0.322 0.386 0.833 0.333 CB 1.145 Z: 6 12.819 2.154 0.776 0.665 0.800 0.800 N 1.608 Z: 7 3.790 2.066 0.361 0.293 0.833 0.500 CB 0.832 Z: 6 2.771 1.763 0.366 0.297 0.600 0.600 CB 1.075 Z: 6 3.596 1.765 0.305 0.297 0.600 0.400 CB 1.460 Z: 7 8.881 1.872 0.517 0.799 0.833 0.500 CB 1.179 Z: 8 2.656 1.511 0.665 0.302 0.429 0.429 CB 1.161 8 residues pruned to eliminate duplicates Z: 6 3.741 1.512 0.427 0.667 0.800 0.600 CB 0.831 Z: 8 3.173 1.781 0.442 0.265 0.571 0.429 CB 1.069 Z: 7 5.718 1.858 0.047 0.501 0.833 0.667 CB 1.438 Z: 9 3.529 1.918 -0.052 0.264 0.625 0.375 CB 1.437 Z: 7 3.198 1.635 0.167 0.385 0.667 0.167 O 1.159 Z: 7 7.063 2.116 0.256 0.418 0.833 0.500 CB 1.418 Z: 7 2.430 1.408 0.714 0.233 0.667 0.500 O 0.841 Z: 8 5.887 1.962 0.017 0.517 0.714 0.571 O 1.535 Z: 8 2.225 1.654 -0.193 0.363 0.714 0.429 CB 1.023 Z: 7 3.922 1.858 0.320 0.382 0.500 0.333 N 1.480 Z: 6 2.985 1.525 0.297 0.449 0.800 0.400 CB 0.889 6 1.713 1.879 -0.320 0.157 1.000 0.600 CB 0.913 ? Z: 8 3.208 1.770 0.220 0.165 0.714 0.429 O 1.183 Z: 6 5.205 1.702 0.848 0.301 0.800 0.200 CB 1.155 Z: 10 4.139 1.885 0.075 0.277 0.667 0.667 CB 1.314 Z: 8 6.629 1.691 0.303 0.603 0.714 0.714 O 1.443 7 residues pruned to eliminate duplicates Z: 8 6.570 1.753 0.389 0.377 0.857 0.429 O 1.357 7 residues pruned to eliminate duplicates Z: 9 5.876 1.658 0.608 0.225 0.750 0.375 N 1.433 Z: 9 5.945 1.578 0.223 0.590 0.875 0.375 O 1.142 Z: 11 6.781 1.459 0.249 0.495 0.900 0.300 CB 1.314 Z: 7 4.811 1.916 0.603 0.262 0.500 0.333 CB 1.678 Z: 7 3.936 1.780 -0.151 0.422 0.833 0.833 CB 1.383 Z: 6 2.626 1.405 0.073 0.536 0.800 0.600 CB 0.940 Z: 9 3.471 1.515 0.331 0.186 0.750 0.375 CB 1.183 Z: 17 11.721 2.042 0.512 0.336 0.688 0.438 CB 1.650 9 residues pruned to eliminate duplicates Z: 9 10.232 2.097 0.649 0.339 0.750 0.500 CB 1.661 8 residues pruned to eliminate duplicates Z: 8 2.972 1.576 0.885 0.206 0.571 0.143 O 0.937 Z: 12 4.296 1.727 0.003 0.348 0.727 0.545 CB 1.214 6 residues pruned to eliminate duplicates Z: 9 5.656 1.751 0.466 0.290 0.625 0.375 N 1.576 Z: 9 3.839 1.774 0.262 0.204 0.750 0.250 CB 1.148 Z: 6 5.516 1.658 0.264 0.363 1.000 0.400 O 1.363 Z: 10 7.355 1.621 0.696 0.321 0.778 0.444 CB 1.395 Z: 6 2.992 1.683 0.227 0.372 0.600 0.600 CB 1.239 Z: 7 3.095 1.474 0.202 0.297 0.833 0.667 O 1.073 Z: 7 4.928 1.327 0.413 0.769 1.000 0.833 CB 0.846 Z: 9 3.541 1.489 0.213 0.449 0.625 0.250 N 1.168 Z: 9 3.162 1.641 0.266 0.190 0.625 0.625 CB 1.247 6 residues pruned to eliminate duplicates Z: 6 4.938 2.022 0.221 0.464 0.800 0.400 CB 1.160 Z: 8 7.419 1.944 0.600 0.310 0.714 0.571 O 1.559 Z: 6 2.985 1.565 0.355 0.550 0.600 0.400 O 0.998 6 residues pruned to eliminate duplicates 6 1.543 1.766 0.063 0.295 0.600 0.600 CB 0.770 ? Z: 6 3.137 1.569 0.435 0.100 0.800 0.400 N 1.298 8 residues pruned to eliminate duplicates Z: 9 3.496 1.387 0.492 0.264 0.750 0.375 CB 1.043 8 1.837 1.474 0.320 0.213 0.571 0.286 CB 0.876 ? 9 1.726 1.835 0.080 0.107 0.500 0.125 CB 1.014 ? Z: 7 2.927 1.437 0.063 0.395 0.833 0.500 CB 1.048 Z: 6 3.006 1.337 0.192 0.383 1.000 0.400 N 0.956 Z: 6 6.336 1.557 0.779 0.502 0.800 0.600 N 1.276 Z: 11 4.329 1.406 0.187 0.424 0.800 0.700 N 1.110 7 1.544 1.299 0.360 0.307 0.833 0.500 CB 0.530 ? Z: 9 5.428 1.732 0.350 0.278 0.750 0.500 CB 1.406 Z: 7 3.889 1.650 0.743 0.270 0.500 0.333 N 1.433 Z: 9 3.395 1.340 0.070 0.467 1.000 0.500 N 0.865 Z: 9 4.398 1.521 -0.096 0.657 1.000 0.375 CB 0.977 Z: 7 5.242 1.249 0.498 0.660 1.000 0.333 CB 0.986 Z: 9 2.337 1.809 0.598 0.270 0.250 0.125 N 1.485 Z: 8 6.248 1.816 0.207 0.501 0.714 0.714 N 1.507 7 residues pruned to eliminate duplicates Z: 10 2.765 1.390 -0.038 0.369 0.778 0.333 CB 1.020 Z: 9 6.665 1.746 0.699 0.418 0.625 0.500 O 1.384 10 residues pruned to eliminate duplicates Z: 7 2.728 1.525 0.311 0.238 0.667 0.333 O 1.133 Z: 6 2.754 1.442 0.649 0.511 0.400 0.400 O 1.280 Z: 12 3.660 1.932 0.382 0.240 0.455 0.182 N 1.229 Z: 6 2.122 1.580 -0.006 0.449 0.800 0.600 CB 0.796 Z: 13 7.967 1.994 0.353 0.503 0.583 0.333 CB 1.458 6 1.825 1.250 0.092 0.298 0.800 0.600 CB 0.937 ? Using tripeptides from previous cycle as seeds Z: 11 4.181 1.673 0.051 0.299 0.800 0.300 CB 1.176 Z: 6 6.524 1.909 0.727 0.360 0.800 0.400 CB 1.287 5 residues pruned to eliminate duplicates Z: 6 7.470 2.062 0.780 0.592 0.600 0.200 CB 1.389 Z: 8 8.470 1.706 1.171 0.755 0.571 0.429 CB 1.205 6 residues pruned to eliminate duplicates Z: 7 3.900 1.512 0.253 0.478 0.833 0.500 CB 1.031 Z: 6 3.113 1.771 0.117 0.413 0.800 0.600 CB 0.964 6 residues pruned to eliminate duplicates Z: 7 3.729 1.384 0.373 0.575 0.833 0.667 O 0.894 5 residues pruned to eliminate duplicates Z: 7 2.531 1.585 0.060 0.213 0.833 0.167 CB 1.036 7 residues pruned to eliminate duplicates Z: 9 5.911 1.712 0.135 0.422 0.875 0.500 O 1.333 9 residues pruned to eliminate duplicates Z: 7 4.968 1.892 -0.143 0.489 0.833 0.500 CB 1.519 7 residues pruned to eliminate duplicates 6 1.310 1.504 -0.083 0.293 0.600 0.000 CB 0.893 ? Z: 6 3.294 1.439 0.229 0.393 1.000 0.400 CB 0.932 Z: 7 4.974 1.514 0.069 0.742 0.833 0.667 O 1.213 Z: 6 4.920 1.645 0.211 0.781 0.800 0.800 CB 1.078 6 residues pruned to eliminate duplicates Z: 8 4.091 1.645 -0.010 0.563 0.714 0.429 CB 1.250 8 residues pruned to eliminate duplicates Z: 8 6.701 1.985 0.214 0.367 0.857 0.571 CB 1.414 8 residues pruned to eliminate duplicates Z: 9 8.612 1.832 0.282 0.768 0.875 0.750 CB 1.168 8 residues pruned to eliminate duplicates Z: 7 10.752 1.864 0.602 0.790 1.000 0.500 CB 1.140 7 residues pruned to eliminate duplicates Z: 7 3.517 1.806 0.850 0.322 0.500 0.000 O 1.045 7 residues pruned to eliminate duplicates Z: 6 2.290 1.937 0.929 0.103 0.400 0.200 CB 1.137 Z: 6 3.056 1.726 -0.223 0.531 0.800 0.200 CB 1.234 Z: 9 5.421 1.743 0.546 0.374 0.625 0.375 N 1.303 Z: 6 2.612 1.471 0.294 0.350 0.800 0.400 O 0.903 Z: 6 4.071 1.852 0.634 0.532 0.400 0.000 O 1.457 6 residues pruned to eliminate duplicates Z: 8 4.528 1.831 0.519 0.347 0.571 0.286 CB 1.271 Z: 6 5.612 1.979 0.297 0.436 0.600 0.600 N 1.741 Z: 8 4.025 1.923 -0.092 0.468 0.857 0.429 CB 1.051 Z: 6 8.439 2.094 0.178 0.610 0.800 0.600 CB 1.723 6 residues pruned to eliminate duplicates Z: 8 4.167 1.723 0.313 0.352 0.571 0.143 CB 1.430 Z: 6 10.701 1.941 0.558 0.545 1.000 0.800 O 1.514 Z: 7 2.711 1.650 0.214 0.095 0.667 0.167 O 1.393 Z: 7 13.111 1.702 0.662 0.862 1.000 0.667 CB 1.389 Z: 8 8.574 1.498 0.643 0.867 0.857 0.857 O 1.123 8 residues pruned to eliminate duplicates 10 1.745 1.661 0.104 0.143 0.556 0.111 CB 0.888 ? Z: 7 5.116 1.715 0.263 0.273 0.833 0.000 O 1.497 Z: 7 3.864 1.655 0.516 0.284 0.667 0.333 O 1.204 7 residues pruned to eliminate duplicates Z: 9 5.940 1.621 0.867 0.332 0.625 0.250 N 1.334 Z: 7 2.537 1.383 0.999 0.182 0.500 0.167 CB 1.098 7 residues pruned to eliminate duplicates 6 1.829 1.563 0.691 0.100 0.400 0.000 C 1.290 ? Z: 7 2.247 1.278 0.240 0.303 0.833 0.333 CB 0.866 Z: 8 10.747 1.974 0.781 0.760 1.000 0.857 CB 0.917 Z: 7 8.656 2.028 0.273 0.760 1.000 0.833 CB 1.086 7 residues pruned to eliminate duplicates Z: 7 7.183 2.011 0.872 0.444 0.667 0.333 CB 1.237 7 residues pruned to eliminate duplicates Z: 8 14.928 2.062 0.788 0.501 0.857 0.143 N 1.784 8 residues pruned to eliminate duplicates Z: 6 4.771 2.096 0.800 0.358 0.400 0.000 CB 1.648 6 residues pruned to eliminate duplicates Z: 8 9.150 2.209 0.725 0.489 0.857 0.571 CB 1.070 5 residues pruned to eliminate duplicates Z: 7 15.043 2.136 0.672 0.755 1.000 0.667 CB 1.370 8 residues pruned to eliminate duplicates Z: 6 11.637 2.174 0.820 0.644 1.000 0.400 CB 1.150 8 residues pruned to eliminate duplicates Z: 7 10.398 2.178 0.782 0.594 0.833 0.667 CB 1.200 7 residues pruned to eliminate duplicates Z: 10 7.362 1.820 0.356 0.363 0.778 0.222 N 1.481 Z: 7 4.597 1.412 0.681 0.471 0.667 0.333 CB 1.221 6 residues pruned to eliminate duplicates Z: 9 10.983 1.749 0.355 0.756 1.000 0.500 O 1.305 9 residues pruned to eliminate duplicates Z: 9 7.230 1.549 0.419 0.697 0.875 0.625 CB 1.110 9 residues pruned to eliminate duplicates Z: 10 6.547 1.790 0.305 0.438 0.667 0.333 CB 1.494 Z: 9 6.383 1.712 0.324 0.520 0.875 0.500 CB 1.116 10 residues pruned to eliminate duplicates Z: 6 11.505 1.931 0.237 0.838 1.000 0.800 CB 1.610 15 residues pruned to eliminate duplicates Z: 8 9.897 1.946 0.261 0.594 0.857 0.571 CB 1.627 5 residues pruned to eliminate duplicates Z: 8 11.399 1.944 0.327 0.546 1.000 0.571 CB 1.597 8 residues pruned to eliminate duplicates Z: 7 24.003 2.270 1.170 0.652 1.000 0.333 CB 1.727 6 residues pruned to eliminate duplicates Z: 10 22.332 2.441 0.736 0.758 1.000 0.667 CB 1.397 10 residues pruned to eliminate duplicates Z: 9 11.494 2.326 0.608 0.354 0.750 0.750 CB 1.698 Z: 9 13.038 2.466 0.558 0.767 0.750 0.500 CB 1.263 Z: 8 19.230 2.554 0.667 0.784 0.857 0.571 CB 1.551 9 residues pruned to eliminate duplicates Z: 12 27.540 2.313 0.820 0.861 1.000 0.909 CB 1.450 17 residues pruned to eliminate duplicates Z: 8 9.010 2.100 0.095 0.736 0.857 0.571 CB 1.397 8 residues pruned to eliminate duplicates Z: 8 19.844 2.408 0.749 0.654 0.857 0.143 N 1.801 Z: 8 14.199 2.168 0.450 0.788 0.857 0.857 CB 1.547 16 residues pruned to eliminate duplicates Z: 12 16.213 2.235 0.562 0.827 0.818 0.727 CB 1.289 12 residues pruned to eliminate duplicates Z: 8 2.269 1.682 0.150 0.179 0.429 0.286 O 1.524 Z: 9 4.506 1.467 0.403 0.548 0.750 0.375 CB 0.985 8 residues pruned to eliminate duplicates Z: 9 4.818 1.075 0.869 0.488 0.875 0.250 N 0.981 6 1.969 1.609 0.335 0.199 0.600 0.600 CB 0.977 ? Z: 6 4.898 1.676 0.472 0.568 0.800 0.600 CB 1.039 163 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 9 D: 9 E: 6 F: 6 G: 9 H: 6 I: 11 J: 8 K: 7 L: 10 M: 7 N: 7 O: 8 P: 7 Q: 12 R: 9 S: 6 T: 12 CC for partial structure against native data = 9.92 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.580, Connect. = 0.652 for dens.mod. cycle 1 = 0.300, Contrast = 0.672, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.688, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.670, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.659, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.652, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.645, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.641, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.638, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.636, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1997 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 512 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.634 2.261 0.338 0.440 0.800 0.600 N 1.305 B: 8 6.378 2.399 0.458 0.704 0.714 0.429 CB 0.801 C: 7 2.654 1.819 0.167 0.288 0.500 0.167 CB 1.296 D: 7 2.534 1.928 0.529 0.248 0.333 0.333 C 1.407 E: 8 6.403 1.876 0.268 0.440 0.857 0.286 CB 1.262 F: 6 6.870 1.995 0.153 0.755 0.800 0.800 N 1.330 G: 7 2.442 1.616 0.747 0.173 0.667 0.167 CB 0.787 H: 6 3.782 1.648 0.520 0.427 0.600 0.600 O 1.214 I: 6 7.624 1.984 0.315 0.399 1.000 0.600 CB 1.453 J: 8 10.256 2.193 0.722 0.609 0.714 0.286 O 1.296 K: 11 4.015 1.601 0.358 0.289 0.700 0.200 CB 1.058 L: 6 4.204 1.862 0.763 0.270 0.600 0.400 CB 1.240 M: 11 5.363 1.848 0.419 0.227 0.600 0.200 N 1.483 N: 6 4.010 1.893 0.383 0.563 0.600 0.600 N 1.074 O: 11 3.615 1.820 0.977 0.231 0.300 0.200 CB 1.448 P: 7 3.950 1.697 0.240 0.394 0.833 0.500 CB 1.028 Q: 8 5.396 1.760 0.139 0.539 0.714 0.143 CB 1.371 R: 8 6.445 1.704 0.720 0.406 0.714 0.429 CB 1.284 S: 8 10.789 2.115 0.221 0.493 1.000 0.857 CB 1.590 T: 10 4.278 1.786 0.071 0.362 0.667 0.444 CB 1.298 U: 11 4.034 1.501 0.651 0.416 0.600 0.300 CB 0.937 12 residues pruned to eliminate duplicates V: 6 2.928 1.227 0.509 0.822 0.800 0.800 O 0.669 W: 6 4.652 1.450 0.277 0.469 1.000 0.200 CB 1.161 X: 6 2.289 1.863 0.074 0.129 0.600 0.400 CB 1.356 Y: 7 4.052 1.760 0.236 0.285 0.667 0.333 CB 1.454 Z: 6 4.246 1.659 0.772 0.289 0.600 0.600 N 1.364 Z: 10 2.464 1.601 0.109 0.309 0.556 0.222 CB 1.029 10 residues pruned to eliminate duplicates Z: 6 4.004 1.789 0.129 0.217 0.800 0.200 CB 1.544 Z: 8 4.189 1.721 0.323 0.344 0.714 0.429 CB 1.153 Z: 8 3.546 1.688 0.676 0.407 0.429 0.286 CB 1.218 Z: 8 4.078 1.337 0.338 0.392 0.857 0.429 N 1.128 Z: 6 4.721 1.758 0.164 0.366 0.800 0.600 O 1.489 Z: 6 4.722 1.886 -0.014 0.408 0.800 0.600 O 1.564 Z: 7 3.401 1.706 0.260 0.212 0.667 0.333 CB 1.361 Z: 6 6.466 1.678 0.059 0.794 1.000 0.800 CB 1.258 Z: 6 3.136 1.868 -0.130 0.275 0.800 0.200 CB 1.391 Z: 6 2.279 1.445 0.342 0.335 0.600 0.400 N 1.050 Z: 9 14.564 2.217 0.674 0.471 0.750 0.375 CB 1.905 Z: 8 3.340 1.651 -0.081 0.325 0.857 0.286 CB 1.176 Z: 9 3.076 1.339 0.363 0.353 0.625 0.250 CB 1.117 Z: 7 2.649 1.468 0.069 0.273 0.833 0.500 N 1.071 Z: 6 5.678 2.005 0.295 0.419 0.600 0.400 CB 1.773 Z: 8 5.605 1.793 0.733 0.227 0.857 0.429 CB 1.095 Z: 6 5.125 1.780 1.007 0.351 0.600 0.600 N 1.257 Z: 12 4.288 1.750 0.631 0.230 0.545 0.273 N 1.137 Z: 6 4.227 1.881 0.444 0.449 0.800 0.600 CB 0.917 Z: 6 2.539 1.360 0.420 0.479 0.800 0.400 O 0.751 6 1.523 1.582 0.383 0.280 0.400 0.200 CB 0.997 ? Z: 14 3.907 1.519 0.013 0.270 0.769 0.154 CB 1.189 Z: 7 6.178 1.740 0.556 0.737 0.833 0.833 CB 0.904 Z: 9 6.131 1.803 0.272 0.415 0.875 0.500 CB 1.180 Z: 6 2.785 1.760 0.056 0.288 0.600 0.600 CB 1.417 Z: 9 7.914 1.898 1.205 0.353 0.500 0.375 N 1.568 Z: 6 2.734 1.393 0.288 0.506 0.800 0.600 O 0.847 Z: 7 2.343 1.551 0.645 0.186 0.500 0.167 N 1.092 Z: 9 6.151 1.563 0.201 0.562 0.875 0.250 O 1.247 Z: 7 3.230 1.616 0.328 0.376 0.667 0.333 CB 1.053 8 residues pruned to eliminate duplicates 8 1.754 1.465 0.275 0.302 0.429 0.286 N 1.032 ? Z: 9 3.613 1.912 0.208 0.191 0.625 0.250 CB 1.280 Z: 7 2.037 1.152 -0.211 0.513 0.833 0.500 CA 1.085 Z: 6 2.297 1.385 0.366 0.457 0.800 0.600 CB 0.710 Z: 7 3.585 1.675 0.230 0.228 0.667 0.333 O 1.464 Z: 9 3.174 1.980 -0.040 0.162 0.750 0.375 CB 1.188 7 residues pruned to eliminate duplicates Z: 7 4.934 1.087 1.261 0.590 1.000 0.500 CB 0.752 Z: 6 6.444 2.119 0.367 0.328 0.800 0.200 CB 1.501 Z: 7 2.526 1.605 0.370 0.380 0.667 0.333 CB 0.799 Z: 12 5.748 1.518 0.573 0.436 0.727 0.455 CB 1.066 Z: 6 4.950 1.473 0.750 0.400 0.800 0.400 N 1.193 Using tripeptides from previous cycle as seeds Z: 6 6.957 2.123 0.174 0.557 0.800 0.400 CB 1.477 Z: 6 4.115 1.901 0.047 0.457 0.800 0.000 O 1.208 5 residues pruned to eliminate duplicates Z: 7 4.913 1.816 0.321 0.761 0.667 0.333 CB 0.994 7 residues pruned to eliminate duplicates Z: 8 10.180 1.500 0.807 0.765 0.857 0.429 O 1.309 Z: 6 7.802 1.806 0.659 0.602 0.800 0.600 CB 1.321 6 residues pruned to eliminate duplicates Z: 9 6.167 1.717 0.365 0.503 0.750 0.625 CB 1.237 9 residues pruned to eliminate duplicates Z: 7 2.421 1.499 0.620 0.349 0.500 0.333 N 0.959 7 residues pruned to eliminate duplicates Z: 17 6.596 1.518 0.538 0.359 0.688 0.250 CB 1.196 5 residues pruned to eliminate duplicates Z: 7 12.082 1.677 1.140 0.703 0.833 0.333 N 1.371 7 residues pruned to eliminate duplicates Z: 11 7.843 2.013 0.186 0.485 0.700 0.400 CB 1.506 Z: 6 4.572 2.316 -0.231 0.469 0.800 0.600 CB 1.481 6 residues pruned to eliminate duplicates Z: 8 5.412 2.106 0.142 0.236 0.857 0.714 CB 1.349 8 residues pruned to eliminate duplicates Z: 9 4.021 2.017 0.152 0.301 0.625 0.625 CB 1.223 20 residues pruned to eliminate duplicates Z: 6 6.153 2.058 0.225 0.410 0.800 0.400 CB 1.499 Z: 6 7.339 1.961 0.207 0.363 1.000 0.600 CB 1.606 6 residues pruned to eliminate duplicates Z: 6 4.087 1.523 0.708 0.407 0.800 0.000 CB 0.967 6 residues pruned to eliminate duplicates Z: 7 2.489 1.858 -0.185 0.083 0.833 0.167 N 1.380 Z: 12 4.141 1.490 0.221 0.357 0.909 0.364 CB 0.881 11 residues pruned to eliminate duplicates Z: 6 6.855 1.765 0.749 0.355 0.800 0.600 O 1.453 6 1.845 1.418 0.735 0.203 0.400 0.200 C 1.193 ? Z: 6 7.663 1.795 1.081 0.731 0.600 0.200 CB 1.243 Z: 7 7.526 1.814 1.046 0.695 0.500 0.333 CB 1.385 7 residues pruned to eliminate duplicates Z: 7 4.412 1.532 0.855 0.508 0.500 0.333 CB 1.258 5 residues pruned to eliminate duplicates Z: 6 5.325 1.550 1.483 0.703 0.400 0.200 CB 1.286 6 residues pruned to eliminate duplicates 6 0.980 1.464 0.295 0.325 0.600 0.200 CB 0.467 ? Z: 8 2.863 1.678 0.177 0.481 0.714 0.429 CB 0.782 6 1.404 1.487 0.233 0.316 0.400 0.400 O 1.050 ? Z: 9 3.092 1.535 0.059 0.642 0.875 0.625 CB 0.673 6 residues pruned to eliminate duplicates Z: 6 3.809 1.840 0.239 0.742 0.800 0.800 CB 0.752 6 residues pruned to eliminate duplicates Z: 7 3.975 1.724 0.085 0.358 0.667 0.500 CB 1.516 7 residues pruned to eliminate duplicates Z: 6 5.297 1.684 0.372 0.609 0.800 0.600 CB 1.156 8 residues pruned to eliminate duplicates Z: 6 8.218 1.809 0.465 0.802 0.800 0.600 CB 1.331 7 residues pruned to eliminate duplicates Z: 7 9.913 1.752 0.727 0.690 0.833 0.667 CB 1.349 6 residues pruned to eliminate duplicates Z: 7 9.596 1.746 0.362 0.743 1.000 0.333 CB 1.325 7 residues pruned to eliminate duplicates Z: 6 10.356 1.697 0.715 0.787 1.000 0.600 CB 1.236 5 residues pruned to eliminate duplicates Z: 6 15.948 2.322 0.780 0.774 0.800 0.600 N 1.694 Z: 7 13.974 2.277 0.320 0.609 1.000 0.333 N 1.713 6 residues pruned to eliminate duplicates Z: 7 12.888 1.984 0.780 0.593 0.833 0.333 N 1.635 7 residues pruned to eliminate duplicates Z: 8 10.836 2.215 0.545 0.616 0.857 0.571 CB 1.252 7 residues pruned to eliminate duplicates Z: 6 15.789 2.315 1.053 0.721 1.000 0.600 CB 1.217 6 residues pruned to eliminate duplicates Z: 8 9.267 1.838 1.360 0.479 0.857 0.571 CB 0.963 8 residues pruned to eliminate duplicates Z: 10 3.806 1.880 0.794 0.266 0.444 0.333 CB 1.104 Z: 6 2.305 1.410 0.463 0.209 0.800 0.400 CB 0.881 Z: 9 19.526 2.376 0.631 0.875 0.875 0.625 CB 1.480 Z: 11 19.514 2.435 0.720 0.838 1.000 0.500 CB 1.101 9 residues pruned to eliminate duplicates Z: 12 22.743 2.422 0.575 0.803 0.909 0.818 CB 1.517 11 residues pruned to eliminate duplicates Z: 11 18.920 2.524 0.573 0.734 0.800 0.700 CB 1.527 11 residues pruned to eliminate duplicates Z: 11 16.332 2.548 0.537 0.569 0.800 0.500 CB 1.542 11 residues pruned to eliminate duplicates Z: 11 16.637 2.653 0.533 0.499 0.800 0.400 CB 1.618 11 residues pruned to eliminate duplicates Z: 12 24.202 2.507 0.511 0.765 0.909 0.727 CB 1.676 12 residues pruned to eliminate duplicates Z: 13 22.544 2.288 0.584 0.774 0.917 0.750 CB 1.538 Z: 13 32.436 2.399 0.671 0.931 1.000 1.000 CB 1.632 25 residues pruned to eliminate duplicates Z: 12 25.361 2.419 0.679 0.892 0.909 0.909 CB 1.487 12 residues pruned to eliminate duplicates Z: 7 2.057 1.603 0.575 0.338 0.333 0.000 CB 1.191 Z: 6 4.172 1.670 0.816 0.290 0.600 0.400 CB 1.298 7 residues pruned to eliminate duplicates Z: 6 2.966 1.393 0.140 0.451 1.000 0.800 CB 0.878 Z: 6 3.436 1.475 0.130 0.406 1.000 0.800 O 1.018 Z: 6 2.862 1.670 0.400 0.434 0.600 0.400 CB 0.977 Z: 6 2.251 1.693 0.152 0.204 0.600 0.000 CB 1.222 6 residues pruned to eliminate duplicates Z: 12 7.006 1.623 0.307 0.600 0.818 0.364 CB 1.107 8 residues pruned to eliminate duplicates Z: 11 8.965 1.625 0.253 0.603 1.000 0.300 O 1.263 12 residues pruned to eliminate duplicates Z: 8 6.220 1.511 0.194 0.580 1.000 0.286 O 1.207 Z: 8 4.060 1.381 0.270 0.735 1.000 0.429 O 0.709 4 residues pruned to eliminate duplicates Z: 11 6.429 1.548 0.308 0.673 0.900 0.500 O 0.952 11 residues pruned to eliminate duplicates Z: 6 2.938 1.555 0.247 0.453 0.600 0.400 O 1.185 Z: 8 9.467 1.707 0.490 0.607 0.857 0.571 O 1.482 166 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 7 D: 6 E: 6 F: 7 G: 7 H: 6 I: 7 J: 15 K: 6 L: 6 M: 8 N: 8 O: 10 P: 8 Q: 8 R: 13 S: 6 T: 6 U: 12 CC for partial structure against native data = 10.65 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.589, Connect. = 0.652 for dens.mod. cycle 1 = 0.300, Contrast = 0.685, Connect. = 0.676 for dens.mod. cycle 2 = 0.300, Contrast = 0.699, Connect. = 0.703 for dens.mod. cycle 3 = 0.300, Contrast = 0.682, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.671, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.664, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.660, Connect. = 0.723 for dens.mod. cycle 7 = 0.300, Contrast = 0.656, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.653, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.650, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1987 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 494 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 11.965 2.409 0.407 0.768 0.857 0.857 CB 1.228 B: 7 15.102 2.404 0.564 0.516 0.833 0.500 N 1.937 C: 7 23.981 2.611 0.899 0.809 1.000 0.833 CB 1.508 7 residues pruned to eliminate duplicates D: 7 4.096 1.485 0.666 0.646 0.833 0.667 CB 0.708 E: 6 3.172 1.649 0.041 0.778 0.800 0.600 CB 0.809 6 residues pruned to eliminate duplicates F: 6 2.992 2.135 0.309 0.333 0.800 0.600 CB 0.718 G: 9 10.283 1.999 0.647 0.845 1.000 0.625 CB 0.821 8 residues pruned to eliminate duplicates H: 7 3.634 1.818 0.480 0.334 0.500 0.333 CB 1.322 I: 11 17.744 2.482 0.446 0.808 0.900 0.800 CB 1.327 11 residues pruned to eliminate duplicates J: 7 6.385 1.782 0.442 0.242 0.833 0.667 CB 1.639 K: 13 10.907 1.831 0.514 0.353 0.917 0.417 N 1.452 L: 6 2.323 1.822 0.011 0.317 0.600 0.400 CB 1.150 M: 6 2.327 1.515 0.212 0.296 0.600 0.400 CB 1.187 N: 8 14.238 2.329 0.242 0.880 0.857 0.714 CB 1.573 8 residues pruned to eliminate duplicates O: 7 8.342 2.553 -0.012 0.559 0.833 0.500 N 1.530 7 residues pruned to eliminate duplicates P: 8 5.399 1.736 0.365 0.271 0.714 0.429 CB 1.564 Q: 6 3.512 1.631 0.462 0.307 0.800 0.400 N 1.020 R: 6 3.447 1.930 -0.478 0.463 1.000 0.600 O 1.590 S: 6 5.109 1.623 0.380 0.570 1.000 0.600 CB 0.954 T: 8 5.288 1.676 0.256 0.533 0.714 0.429 CB 1.287 U: 11 11.883 2.064 0.630 0.642 0.800 0.500 CB 1.222 V: 7 7.341 1.881 0.419 0.320 0.833 0.667 CB 1.643 W: 6 4.164 1.767 0.193 0.520 0.600 0.600 N 1.443 8 1.841 1.354 -0.107 0.180 0.714 0.286 N 1.185 ? X: 7 3.884 1.575 0.229 0.272 0.833 0.333 CB 1.273 Y: 6 7.368 1.869 0.213 0.539 1.000 0.400 CB 1.399 Z: 6 5.909 2.000 0.269 0.735 0.800 0.400 CB 1.053 Z: 12 4.448 1.538 0.433 0.276 0.636 0.182 CB 1.231 Z: 7 2.058 1.661 0.491 0.083 0.500 0.500 CB 1.163 Z: 6 3.637 1.679 0.657 0.544 0.400 0.400 N 1.400 Z: 10 3.032 1.535 0.311 0.202 0.667 0.333 N 1.073 8 residues pruned to eliminate duplicates Z: 6 3.497 1.777 0.315 0.288 0.600 0.400 O 1.415 6 residues pruned to eliminate duplicates Z: 8 6.899 1.808 0.263 0.352 1.000 0.714 CB 1.340 Z: 12 6.731 1.743 0.157 0.344 0.727 0.273 CB 1.640 Z: 6 2.650 1.607 0.001 0.294 0.800 0.600 O 1.159 Z: 6 4.692 1.634 0.162 0.538 0.800 0.600 N 1.330 Z: 13 4.719 1.770 0.642 0.272 0.417 0.333 CB 1.457 8 residues pruned to eliminate duplicates Z: 7 4.710 1.905 0.132 0.355 0.667 0.167 N 1.564 Z: 7 4.046 1.574 0.684 0.295 0.667 0.500 O 1.176 Z: 7 5.766 1.170 0.572 0.685 1.000 0.667 O 1.080 Z: 7 6.429 1.566 0.346 0.819 1.000 0.833 CB 0.944 Z: 8 5.111 1.677 0.649 0.386 0.571 0.571 N 1.379 6 residues pruned to eliminate duplicates Z: 6 8.109 2.154 0.329 0.422 0.800 0.400 CB 1.718 Z: 8 2.490 1.582 0.239 0.229 0.571 0.286 CB 1.153 Z: 8 4.583 1.421 0.305 0.345 0.857 0.143 CB 1.289 Z: 10 7.167 1.813 0.234 0.369 0.889 0.556 CB 1.382 Z: 7 2.721 1.457 -0.013 0.366 0.833 0.500 CB 1.070 6 1.964 1.254 0.134 0.643 0.600 0.400 CB 0.901 ? Z: 8 2.277 1.604 0.411 0.167 0.571 0.286 CB 0.999 Z: 9 3.563 1.382 0.226 0.220 0.875 0.375 O 1.180 Z: 6 7.534 1.433 0.842 0.701 1.000 0.400 O 1.063 Z: 10 3.570 1.574 0.401 0.281 0.667 0.222 CB 1.037 Z: 7 3.828 1.603 0.692 0.421 0.500 0.500 CB 1.251 Z: 6 3.417 1.723 -0.051 0.387 0.800 0.600 CB 1.317 6 residues pruned to eliminate duplicates Z: 9 8.687 1.586 0.631 0.473 0.875 0.500 CB 1.395 Z: 8 4.940 1.566 0.196 0.452 1.000 0.714 CB 1.047 9 residues pruned to eliminate duplicates Z: 7 5.394 1.773 0.253 0.426 0.833 0.667 CB 1.284 Z: 6 6.950 1.766 0.570 0.550 0.800 0.400 CB 1.334 Z: 10 11.340 1.595 0.834 0.736 0.778 0.556 N 1.344 6 1.616 1.362 0.252 0.363 0.600 0.400 CB 0.819 ? Z: 8 4.927 1.348 0.771 0.556 0.714 0.429 CB 1.035 7 0.747 1.268 0.521 0.169 0.667 0.333 CB 0.355 ? Z: 6 5.835 1.663 0.854 0.593 0.600 0.400 CB 1.291 Z: 6 2.087 1.297 0.105 0.471 1.000 0.400 O 0.671 Z: 7 3.429 1.337 0.564 0.339 0.667 0.500 CB 1.196 Z: 8 2.340 1.737 0.173 0.258 0.571 0.286 CB 1.002 Z: 6 2.128 1.216 0.361 0.298 0.800 0.600 CB 0.901 Z: 8 2.224 1.250 0.064 0.235 0.857 0.571 CB 1.003 Z: 8 3.601 1.375 0.432 0.331 0.714 0.571 N 1.165 Z: 8 3.947 1.350 0.745 0.273 0.857 0.286 CB 0.957 Z: 6 2.010 1.402 0.094 0.297 0.800 0.600 CB 0.920 Z: 8 2.400 1.650 -0.325 0.295 0.714 0.429 CB 1.435 Z: 6 4.902 1.580 0.275 0.251 1.000 0.600 CB 1.449 6 residues pruned to eliminate duplicates 7 0.957 1.338 0.336 0.083 0.500 0.167 CB 0.750 ? Z: 6 2.933 1.267 0.496 0.287 0.800 0.400 N 1.100 Z: 6 2.917 1.412 0.539 0.301 0.600 0.400 CA 1.249 Z: 6 3.786 1.820 -0.233 0.391 1.000 0.400 CB 1.361 6 residues pruned to eliminate duplicates Z: 6 4.884 1.551 0.531 0.523 0.800 0.600 O 1.123 Z: 8 2.460 1.071 0.420 0.463 0.714 0.286 N 0.889 Z: 6 3.153 1.512 0.018 0.407 1.000 0.600 CB 1.011 Z: 7 2.251 1.303 0.036 0.267 1.000 0.333 N 0.888 Z: 11 3.636 1.843 0.561 0.173 0.600 0.300 CB 0.990 Z: 6 2.865 1.578 0.522 0.292 0.800 0.400 CB 0.842 Z: 11 6.183 1.688 0.310 0.628 0.700 0.400 CB 1.120 Z: 6 2.056 1.382 0.553 0.299 0.600 0.400 N 0.893 Using tripeptides from previous cycle as seeds Z: 6 6.043 1.913 -0.159 0.691 1.000 0.600 CB 1.411 Z: 7 8.548 1.738 0.418 0.463 1.000 0.333 N 1.471 Z: 7 4.085 1.436 0.432 0.695 0.833 0.500 CB 0.814 Z: 6 5.211 1.851 0.107 0.675 0.800 0.200 O 1.210 5 residues pruned to eliminate duplicates Z: 7 4.985 1.823 -0.152 0.665 0.833 0.167 O 1.357 6 residues pruned to eliminate duplicates Z: 6 3.711 1.917 0.437 0.568 0.600 0.200 CB 0.940 6 residues pruned to eliminate duplicates Z: 8 2.928 1.920 0.614 0.463 0.286 0.000 CB 1.298 8 1.601 1.646 0.586 0.313 0.286 0.143 CB 0.997 ? Z: 6 2.502 1.665 0.158 0.164 0.600 0.200 O 1.456 Z: 6 9.197 1.821 0.968 0.373 0.800 0.200 CA 1.644 Z: 9 9.703 1.797 0.971 0.633 0.625 0.125 CB 1.367 Z: 8 10.382 1.605 0.700 0.731 0.857 0.286 CB 1.364 8 residues pruned to eliminate duplicates Z: 6 3.444 1.634 0.362 0.520 0.600 0.200 O 1.131 6 residues pruned to eliminate duplicates Z: 11 3.026 1.300 0.413 0.355 0.700 0.600 CB 0.870 Z: 8 3.210 1.269 0.126 0.577 0.857 0.286 N 0.920 8 residues pruned to eliminate duplicates Z: 9 5.324 1.496 0.267 0.502 0.875 0.500 O 1.132 Z: 7 5.448 1.648 0.507 0.765 0.833 0.833 CB 0.850 8 residues pruned to eliminate duplicates Z: 7 3.545 1.769 0.731 0.369 0.500 0.333 CB 1.088 Z: 6 5.605 1.662 0.416 0.529 0.800 0.600 CB 1.294 6 residues pruned to eliminate duplicates Z: 6 4.711 1.623 0.270 0.644 1.000 0.400 CB 0.894 Z: 7 5.101 1.594 0.277 0.670 0.833 0.500 CB 1.049 6 residues pruned to eliminate duplicates Z: 6 7.838 1.699 0.219 0.834 1.000 0.200 CB 1.269 5 residues pruned to eliminate duplicates Z: 6 7.644 1.670 0.669 0.819 1.000 0.600 CB 0.930 6 residues pruned to eliminate duplicates Z: 6 3.585 1.546 0.676 0.377 0.600 0.200 O 1.177 5 residues pruned to eliminate duplicates Z: 7 5.342 1.593 0.238 0.698 0.833 0.333 CB 1.108 7 residues pruned to eliminate duplicates Z: 10 12.124 1.918 0.445 0.625 0.889 0.556 CB 1.458 Z: 7 15.300 2.050 0.602 0.633 1.000 0.333 O 1.679 10 residues pruned to eliminate duplicates Z: 8 14.328 2.043 0.454 0.725 1.000 0.429 O 1.489 7 residues pruned to eliminate duplicates Z: 9 13.867 1.946 0.464 0.756 1.000 0.750 CB 1.370 8 residues pruned to eliminate duplicates Z: 9 12.736 1.955 0.517 0.749 0.875 0.625 CB 1.389 9 residues pruned to eliminate duplicates Z: 8 11.713 1.796 0.586 0.735 1.000 0.714 CB 1.258 8 residues pruned to eliminate duplicates Z: 11 17.738 2.500 0.553 0.527 0.700 0.400 O 2.008 11 residues pruned to eliminate duplicates Z: 9 14.264 2.417 0.341 0.533 0.875 0.625 CB 1.721 18 residues pruned to eliminate duplicates Z: 8 21.694 2.737 0.268 0.782 1.000 0.714 CB 1.843 8 residues pruned to eliminate duplicates Z: 7 18.870 2.874 0.346 0.578 0.833 0.833 CB 2.217 7 residues pruned to eliminate duplicates Z: 9 11.238 2.130 0.417 0.666 0.750 0.625 CB 1.505 9 residues pruned to eliminate duplicates Z: 10 23.069 2.768 0.265 0.821 1.000 0.778 CB 1.662 9 residues pruned to eliminate duplicates Z: 11 23.045 2.700 0.501 0.817 0.900 0.800 CB 1.517 10 residues pruned to eliminate duplicates Z: 11 29.369 2.705 0.225 0.910 1.000 0.800 CB 1.988 11 residues pruned to eliminate duplicates Z: 12 22.929 2.543 0.182 0.855 1.000 0.818 CB 1.698 12 residues pruned to eliminate duplicates Z: 13 17.192 2.349 0.448 0.573 0.833 0.333 CB 1.632 13 residues pruned to eliminate duplicates Z: 10 5.681 1.660 0.642 0.163 0.778 0.222 CB 1.348 Z: 6 4.348 1.630 0.860 0.256 0.600 0.400 CB 1.414 Z: 6 3.495 1.632 0.344 0.443 0.600 0.600 CB 1.259 5 residues pruned to eliminate duplicates Z: 6 4.099 1.611 -0.012 0.580 1.000 0.400 CB 1.067 Z: 13 5.281 1.436 0.415 0.589 0.750 0.500 O 0.919 8 residues pruned to eliminate duplicates Z: 7 2.546 1.282 0.311 0.493 0.833 0.000 N 0.748 7 residues pruned to eliminate duplicates Z: 9 4.784 1.728 0.208 0.245 0.875 0.500 N 1.242 7 residues pruned to eliminate duplicates Z: 12 8.545 1.574 0.365 0.680 0.909 0.455 O 1.117 14 residues pruned to eliminate duplicates Z: 9 3.932 1.504 0.379 0.600 0.625 0.500 O 0.975 9 residues pruned to eliminate duplicates Z: 8 4.303 1.544 0.531 0.516 0.571 0.286 O 1.185 8 residues pruned to eliminate duplicates 171 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 7 E: 7 F: 7 G: 8 H: 6 I: 8 J: 7 K: 7 L: 8 M: 7 N: 6 O: 9 P: 11 Q: 7 R: 9 S: 9 T: 11 U: 6 V: 12 CC for partial structure against native data = 13.96 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.588, Connect. = 0.657 for dens.mod. cycle 1 = 0.300, Contrast = 0.676, Connect. = 0.680 for dens.mod. cycle 2 = 0.300, Contrast = 0.701, Connect. = 0.707 for dens.mod. cycle 3 = 0.300, Contrast = 0.685, Connect. = 0.714 for dens.mod. cycle 4 = 0.300, Contrast = 0.675, Connect. = 0.719 for dens.mod. cycle 5 = 0.300, Contrast = 0.666, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.662, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.657, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.653, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.650, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2014 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 513 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 12.879 2.349 0.509 0.707 0.778 0.556 CB 1.289 B: 12 9.924 1.899 0.336 0.474 0.818 0.455 CB 1.480 C: 8 10.700 2.284 0.115 0.775 0.857 0.571 CB 1.453 D: 8 13.500 2.385 0.255 0.860 0.857 0.714 CB 1.462 8 residues pruned to eliminate duplicates E: 6 6.938 1.930 0.960 0.366 0.600 0.400 CB 1.578 F: 7 7.171 1.973 0.414 0.359 1.000 0.333 CB 1.221 G: 6 3.979 1.764 -0.209 0.578 1.000 0.800 O 1.183 H: 6 5.000 1.806 0.149 0.474 0.800 0.600 CB 1.384 I: 6 6.566 1.988 0.159 0.665 0.800 0.600 CB 1.368 J: 8 4.680 1.974 -0.102 0.404 0.857 0.429 CB 1.288 K: 6 4.071 1.791 -0.032 0.541 0.800 0.600 CB 1.260 L: 6 4.371 1.263 0.500 0.724 1.000 0.600 O 0.843 M: 6 5.278 1.766 0.577 0.466 0.600 0.200 CB 1.462 N: 7 3.688 1.599 0.054 0.382 0.833 0.500 O 1.215 O: 9 10.467 1.854 0.485 0.703 0.875 0.500 CB 1.277 P: 6 2.937 2.041 -0.068 0.473 0.600 0.400 CB 1.182 Q: 7 3.787 1.678 0.363 0.294 0.667 0.333 CB 1.276 R: 6 5.263 1.941 0.035 0.538 0.800 0.600 CB 1.411 S: 8 7.860 2.244 0.980 0.308 0.714 0.429 O 1.158 T: 8 4.227 1.708 0.822 0.496 0.714 0.429 CB 0.722 U: 6 2.934 1.636 -0.109 0.323 0.800 0.600 CB 1.367 5 residues pruned to eliminate duplicates V: 6 8.257 1.496 0.591 0.832 1.000 1.000 N 1.165 W: 7 14.165 2.447 0.741 0.398 0.833 0.500 CB 1.814 X: 6 3.613 1.835 -0.339 0.689 1.000 1.000 CB 1.120 6 residues pruned to eliminate duplicates Y: 7 11.714 1.694 0.958 0.554 1.000 0.667 N 1.368 Z: 9 4.136 1.447 0.518 0.346 0.750 0.625 CB 1.050 Z: 7 2.746 1.175 0.596 0.470 0.667 0.333 N 0.924 9 1.613 1.631 -0.138 0.197 0.625 0.250 CB 0.930 ? Z: 6 4.712 1.986 0.263 0.343 0.800 0.600 CB 1.246 Z: 8 4.892 1.788 0.078 0.200 1.000 0.143 CB 1.370 Z: 8 4.737 1.856 0.035 0.323 0.857 0.714 CB 1.321 Z: 8 4.927 1.830 0.445 0.354 0.571 0.286 CB 1.444 Z: 6 11.282 1.859 0.612 0.850 0.800 0.800 O 1.558 Z: 6 3.072 1.486 0.502 0.365 0.600 0.400 CB 1.185 Z: 11 13.417 1.978 0.852 0.412 0.900 0.400 CB 1.411 Z: 6 5.269 1.861 0.652 0.297 0.600 0.600 CB 1.604 Z: 8 7.110 1.612 0.506 0.405 1.000 0.429 CB 1.223 Z: 7 5.773 1.771 0.325 0.248 0.833 0.667 CA 1.611 Z: 14 6.428 1.709 0.255 0.314 0.769 0.308 CB 1.327 6 residues pruned to eliminate duplicates Z: 6 3.296 1.581 0.272 0.400 0.600 0.400 O 1.358 Z: 7 7.218 1.883 0.452 0.854 0.667 0.667 CB 1.194 6 residues pruned to eliminate duplicates Z: 12 3.573 1.398 0.301 0.290 0.727 0.182 CB 1.031 Z: 7 3.677 1.772 0.009 0.360 0.667 0.500 O 1.465 7 residues pruned to eliminate duplicates Z: 11 8.939 1.865 0.540 0.601 0.800 0.500 CB 1.117 Z: 6 5.131 1.445 0.958 0.474 0.800 0.800 CB 1.041 Z: 7 4.499 1.867 -0.231 0.681 0.833 0.333 CB 1.300 Z: 8 2.336 1.571 0.128 0.295 0.571 0.286 CB 1.096 Z: 9 4.763 1.493 1.105 0.627 0.750 0.250 CB 0.634 6 1.060 1.433 0.427 0.128 0.400 0.400 O 0.922 ? Z: 7 6.426 1.650 0.776 0.537 0.833 0.333 N 1.036 Z: 6 2.369 1.810 0.106 0.496 0.600 0.400 CB 0.885 Z: 8 2.460 1.707 0.459 0.242 0.429 0.286 CB 1.173 Z: 11 4.601 1.731 0.237 0.303 0.600 0.300 CB 1.410 11 residues pruned to eliminate duplicates Z: 7 3.562 1.694 0.093 0.313 0.833 0.500 CB 1.159 Z: 10 6.651 1.776 0.229 0.574 0.667 0.333 N 1.417 10 residues pruned to eliminate duplicates Z: 8 9.864 1.838 0.589 0.649 0.857 0.571 CB 1.297 Z: 7 2.178 1.332 0.370 0.283 0.500 0.333 CB 1.244 Z: 6 2.711 1.424 0.576 0.292 0.600 0.400 CB 1.137 Z: 6 2.958 1.986 0.729 0.116 0.400 0.200 CB 1.563 Z: 15 7.472 2.263 0.613 0.156 0.571 0.357 CB 1.460 10 residues pruned to eliminate duplicates Z: 9 4.669 2.029 -0.048 0.342 0.625 0.500 CB 1.624 6 1.778 1.243 0.591 0.230 0.600 0.400 CB 0.919 ? Z: 7 7.799 1.900 0.179 0.836 0.833 0.667 CB 1.277 7 residues pruned to eliminate duplicates Z: 9 12.014 1.926 0.759 0.663 0.750 0.250 CB 1.437 Z: 18 8.261 1.924 0.359 0.312 0.706 0.353 CB 1.337 14 residues pruned to eliminate duplicates Z: 6 5.716 1.784 0.398 0.436 0.800 0.200 CB 1.368 Z: 8 5.156 1.781 -0.098 0.434 0.857 0.286 N 1.515 Z: 7 4.073 1.421 0.747 0.361 0.667 0.667 CB 1.167 Z: 6 5.112 1.429 0.481 0.888 1.000 0.800 CB 0.778 Z: 8 11.346 2.031 0.913 0.434 0.714 0.286 CB 1.655 6 1.020 1.444 -0.019 0.386 0.600 0.400 CB 0.606 ? Z: 6 3.618 1.468 0.317 0.667 0.800 0.800 CB 0.896 Z: 7 4.207 1.900 -0.118 0.234 0.833 0.500 N 1.676 Z: 7 3.589 1.535 0.397 0.352 0.667 0.333 CB 1.203 Z: 9 5.451 1.314 0.533 0.465 0.875 0.250 N 1.133 Z: 7 2.114 1.523 -0.106 0.236 0.833 0.500 O 1.033 Z: 10 3.855 1.724 0.169 0.146 0.667 0.333 O 1.481 Z: 6 3.929 1.556 0.450 0.213 0.800 0.400 O 1.366 Z: 9 3.537 1.417 0.403 0.236 0.875 0.250 CB 0.977 Z: 6 2.694 1.062 0.290 0.733 1.000 0.800 N 0.713 Z: 6 7.515 1.616 0.315 0.720 1.000 0.600 N 1.296 5 residues pruned to eliminate duplicates Z: 13 10.777 1.915 0.062 0.530 1.000 0.250 N 1.486 Z: 10 5.971 1.637 0.413 0.462 0.889 0.556 N 1.007 Z: 7 4.834 1.765 0.747 0.496 0.500 0.500 CB 1.285 7 residues pruned to eliminate duplicates Z: 6 2.298 1.651 0.662 0.161 0.600 0.400 CB 0.944 5 residues pruned to eliminate duplicates Z: 7 3.246 1.226 0.744 0.498 0.667 0.333 O 0.932 Z: 9 2.430 1.918 0.124 0.062 0.750 0.375 N 0.944 Using tripeptides from previous cycle as seeds Z: 7 7.873 1.929 0.540 0.352 0.833 0.500 N 1.524 7 residues pruned to eliminate duplicates Z: 14 7.088 1.874 0.103 0.314 0.769 0.385 CB 1.520 14 residues pruned to eliminate duplicates Z: 14 5.695 1.780 0.266 0.353 0.615 0.385 O 1.336 14 residues pruned to eliminate duplicates Z: 6 4.761 1.797 0.093 0.561 0.800 0.600 CB 1.277 Z: 9 5.951 1.357 0.553 0.743 0.750 0.375 CB 1.070 Z: 7 3.243 1.361 0.449 0.635 0.667 0.167 CB 0.887 7 residues pruned to eliminate duplicates Z: 6 2.386 1.594 0.459 0.339 0.400 0.000 CB 1.368 Z: 6 2.916 1.509 0.233 0.281 0.800 0.200 N 1.122 Z: 6 2.003 1.436 0.059 0.250 0.800 0.800 CB 0.981 5 residues pruned to eliminate duplicates Z: 6 3.257 1.756 -0.027 0.272 0.800 0.200 CB 1.380 6 residues pruned to eliminate duplicates Z: 6 6.017 2.033 0.226 0.198 0.800 0.200 O 1.933 5 residues pruned to eliminate duplicates Z: 7 5.407 1.858 0.181 0.482 0.667 0.500 CB 1.536 Z: 8 4.822 1.681 0.255 0.439 0.714 0.429 O 1.288 Z: 7 3.679 1.646 0.186 0.395 0.667 0.000 CB 1.289 7 residues pruned to eliminate duplicates Z: 8 3.525 1.839 0.515 0.395 0.429 0.000 CB 1.247 Z: 6 2.262 1.674 0.408 0.694 0.400 0.000 CB 0.898 6 residues pruned to eliminate duplicates 6 1.324 1.488 0.386 0.255 0.800 0.200 N 0.476 ? Z: 9 6.423 1.873 0.579 0.131 0.875 0.375 CB 1.390 6 residues pruned to eliminate duplicates Z: 6 6.229 2.118 0.724 0.255 0.600 0.200 CB 1.683 6 residues pruned to eliminate duplicates Z: 6 5.413 1.710 0.844 0.369 0.600 0.000 O 1.472 Z: 10 8.488 1.985 0.860 0.634 0.556 0.333 CB 1.217 10 residues pruned to eliminate duplicates Z: 8 4.663 1.873 0.724 0.397 0.429 0.143 CB 1.421 8 residues pruned to eliminate duplicates Z: 9 9.705 2.009 1.184 0.560 0.500 0.125 O 1.475 10 residues pruned to eliminate duplicates Z: 7 3.162 1.748 0.759 0.493 0.333 0.333 O 1.269 7 residues pruned to eliminate duplicates Z: 13 7.511 1.627 0.628 0.342 0.750 0.500 N 1.296 Z: 10 12.027 1.776 0.796 0.735 0.778 0.222 O 1.308 17 residues pruned to eliminate duplicates Z: 7 7.506 1.862 0.583 0.629 0.667 0.000 O 1.382 7 residues pruned to eliminate duplicates Z: 6 4.164 1.906 0.023 0.258 0.800 0.400 N 1.573 Z: 8 5.068 1.537 0.375 0.436 0.857 0.571 CB 1.130 Z: 6 6.816 1.979 0.255 0.811 0.800 0.800 CB 1.170 Z: 6 8.097 1.662 0.585 0.751 0.800 0.600 CB 1.373 6 residues pruned to eliminate duplicates Z: 6 7.543 1.861 0.416 0.599 0.800 0.800 CB 1.456 5 residues pruned to eliminate duplicates Z: 10 6.733 1.494 0.474 0.670 0.778 0.778 O 1.120 6 residues pruned to eliminate duplicates Z: 7 6.683 1.703 0.332 0.772 1.000 0.500 CB 0.946 6 residues pruned to eliminate duplicates Z: 7 7.100 1.613 0.225 0.861 1.000 0.500 CB 1.078 7 residues pruned to eliminate duplicates Z: 7 10.986 1.911 0.440 0.880 1.000 0.833 CB 1.181 8 residues pruned to eliminate duplicates Z: 9 9.555 1.717 0.449 0.800 0.875 0.375 CB 1.193 9 residues pruned to eliminate duplicates Z: 8 5.709 1.635 0.221 0.661 0.714 0.429 CB 1.304 8 residues pruned to eliminate duplicates Z: 8 10.783 1.820 0.225 0.845 1.000 0.571 CB 1.360 7 residues pruned to eliminate duplicates Z: 8 8.462 1.836 0.049 0.890 1.000 0.429 CB 1.194 8 residues pruned to eliminate duplicates Z: 10 10.974 1.907 0.328 0.570 0.889 0.333 O 1.518 6 residues pruned to eliminate duplicates Z: 8 15.067 2.037 0.503 0.733 0.857 0.714 N 1.760 14 residues pruned to eliminate duplicates Z: 10 10.735 1.933 0.268 0.731 0.778 0.556 O 1.525 10 residues pruned to eliminate duplicates Z: 7 11.710 2.171 0.377 0.651 0.833 0.833 CB 1.667 7 residues pruned to eliminate duplicates Z: 8 13.606 2.058 0.976 0.585 0.857 0.429 CB 1.360 10 residues pruned to eliminate duplicates Z: 7 12.968 1.877 0.912 0.693 0.833 0.667 CB 1.484 7 residues pruned to eliminate duplicates Z: 11 16.670 2.530 0.478 0.334 0.900 0.500 CB 1.879 Z: 12 17.690 2.376 0.604 0.672 0.909 0.636 CB 1.314 11 residues pruned to eliminate duplicates Z: 9 22.791 2.767 0.559 0.837 1.000 0.750 CB 1.397 12 residues pruned to eliminate duplicates Z: 10 16.911 2.242 0.744 0.866 0.889 0.778 CB 1.188 10 residues pruned to eliminate duplicates Z: 9 10.063 2.780 0.379 0.542 0.625 0.375 CB 1.425 9 residues pruned to eliminate duplicates Z: 9 13.834 2.444 0.911 0.695 0.500 0.250 N 1.752 9 residues pruned to eliminate duplicates Z: 11 26.011 2.352 0.729 0.866 1.000 0.600 CB 1.481 9 residues pruned to eliminate duplicates Z: 12 23.259 2.493 0.387 0.904 1.000 0.818 CB 1.445 12 residues pruned to eliminate duplicates Z: 9 10.395 2.397 0.816 0.656 0.750 0.625 CB 0.974 Z: 7 2.869 1.684 0.069 0.436 0.833 0.333 CB 0.834 Z: 6 4.954 1.729 0.070 0.522 1.000 0.400 CB 1.171 6 residues pruned to eliminate duplicates Z: 6 5.430 1.700 0.045 0.688 1.000 0.200 CB 1.151 6 residues pruned to eliminate duplicates Z: 13 7.985 1.783 0.217 0.706 0.750 0.583 CB 1.174 21 residues pruned to eliminate duplicates Z: 15 7.923 1.615 0.300 0.692 0.714 0.500 O 1.185 15 residues pruned to eliminate duplicates Z: 7 6.669 1.858 0.182 0.590 0.833 0.667 CB 1.366 7 residues pruned to eliminate duplicates Z: 13 10.074 1.766 0.314 0.646 0.833 0.417 CB 1.312 13 residues pruned to eliminate duplicates Z: 11 6.539 1.746 0.700 0.593 0.600 0.500 CB 1.063 11 residues pruned to eliminate duplicates Z: 7 7.000 2.110 0.328 0.421 0.833 0.500 CB 1.329 Z: 11 5.967 1.669 0.416 0.609 0.700 0.300 CB 1.028 18 residues pruned to eliminate duplicates Z: 6 6.162 2.111 0.356 0.451 0.800 0.600 CB 1.266 6 residues pruned to eliminate duplicates Z: 11 7.912 1.964 0.286 0.449 0.800 0.400 CB 1.305 11 residues pruned to eliminate duplicates 149 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 6 D: 6 E: 12 F: 6 G: 9 H: 6 I: 6 J: 7 K: 8 L: 6 M: 15 N: 11 O: 8 P: 10 Q: 11 R: 7 CC for partial structure against native data = 11.37 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.589, Connect. = 0.650 for dens.mod. cycle 1 = 0.300, Contrast = 0.677, Connect. = 0.677 for dens.mod. cycle 2 = 0.300, Contrast = 0.695, Connect. = 0.706 for dens.mod. cycle 3 = 0.300, Contrast = 0.679, Connect. = 0.713 for dens.mod. cycle 4 = 0.300, Contrast = 0.667, Connect. = 0.718 for dens.mod. cycle 5 = 0.300, Contrast = 0.660, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.654, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.650, Connect. = 0.729 for dens.mod. cycle 8 = 0.300, Contrast = 0.644, Connect. = 0.731 for dens.mod. cycle 9 = 0.300, Contrast = 0.642, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2020 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 519 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 13.456 2.357 0.284 0.552 1.000 0.800 N 1.890 B: 9 9.818 2.028 0.463 0.749 1.000 0.625 CB 0.937 C: 9 5.456 2.281 -0.141 0.449 0.875 0.500 CB 1.186 D: 9 12.828 2.126 0.377 0.847 1.000 0.500 CB 1.150 6 residues pruned to eliminate duplicates E: 8 4.886 1.919 0.299 0.285 0.571 0.286 CB 1.651 F: 7 7.048 1.702 0.264 0.710 0.833 0.667 CB 1.327 G: 7 6.853 2.556 0.016 0.546 0.667 0.667 CB 1.544 H: 9 7.101 2.374 0.769 0.551 0.625 0.625 CB 0.910 I: 6 4.588 1.264 0.385 0.758 1.000 0.800 O 0.932 J: 6 13.926 2.222 0.603 0.705 1.000 0.400 CB 1.452 7 residues pruned to eliminate duplicates K: 6 3.578 1.398 0.660 0.482 0.800 0.600 N 0.878 6 residues pruned to eliminate duplicates L: 6 4.440 1.717 0.267 0.412 0.800 0.600 O 1.252 M: 9 8.182 1.866 0.379 0.606 0.750 0.625 CB 1.355 N: 6 8.248 1.706 0.914 0.555 0.800 0.600 O 1.338 O: 6 3.465 1.956 0.089 0.357 0.600 0.400 O 1.414 P: 7 5.638 1.563 0.571 0.639 1.000 0.667 CB 0.823 Q: 9 7.791 1.782 0.401 0.500 0.875 0.500 CB 1.261 R: 8 8.347 1.831 0.734 0.323 0.714 0.571 N 1.689 S: 7 6.515 1.931 0.229 0.410 0.667 0.500 O 1.847 T: 6 4.310 1.861 -0.087 0.443 0.800 0.600 CB 1.504 U: 8 13.178 2.301 0.719 0.710 0.857 0.714 CB 1.214 V: 6 2.541 1.710 0.066 0.395 0.800 0.600 CB 0.871 W: 10 10.457 1.769 0.543 0.576 0.889 0.556 CB 1.335 X: 6 5.437 1.605 0.661 0.552 0.600 0.200 N 1.444 6 1.620 1.500 0.148 0.423 0.600 0.400 CB 0.760 ? Y: 6 6.289 1.723 0.600 0.419 0.800 0.400 N 1.388 Z: 7 10.078 1.656 0.505 0.705 1.000 0.500 CB 1.370 7 residues pruned to eliminate duplicates Z: 6 4.859 2.032 0.056 0.473 0.800 0.400 N 1.302 Z: 8 7.844 1.823 0.675 0.593 0.857 0.429 CB 1.036 Z: 7 4.112 1.547 0.100 0.281 1.000 0.500 N 1.264 6 1.150 1.708 0.768 0.190 0.200 0.200 O 1.235 ? Z: 6 2.183 1.647 0.090 0.604 0.800 0.600 CB 0.616 Z: 6 3.111 1.355 0.043 0.653 1.000 0.800 N 0.854 Z: 7 3.669 1.834 0.011 0.318 0.833 0.500 CB 1.185 5 residues pruned to eliminate duplicates Z: 9 7.100 1.611 0.521 0.609 0.875 0.500 CB 1.056 Z: 9 7.766 1.517 0.507 0.506 1.000 0.250 CB 1.195 6 1.594 1.908 -0.087 0.476 0.400 0.400 CB 1.048 ? Z: 9 4.535 1.750 0.155 0.416 0.625 0.625 CB 1.385 Z: 10 8.593 1.849 0.291 0.714 0.667 0.333 O 1.482 Z: 7 16.113 2.398 0.463 0.867 1.000 0.833 O 1.372 9 residues pruned to eliminate duplicates Z: 8 3.668 1.660 0.223 0.212 0.714 0.571 CB 1.343 Z: 8 4.473 1.597 0.643 0.231 0.857 0.571 N 1.029 Z: 7 5.322 1.856 0.411 0.387 0.667 0.500 CB 1.403 Z: 7 3.512 1.649 0.449 0.402 0.500 0.333 O 1.330 Z: 7 9.661 1.978 0.293 0.649 0.833 0.333 N 1.611 Z: 6 5.115 1.685 0.468 0.391 0.800 0.600 CB 1.297 Z: 8 3.651 1.809 0.340 0.534 0.714 0.571 CB 0.771 Z: 12 3.216 1.794 0.264 0.201 0.636 0.364 CB 0.958 Z: 6 2.967 1.962 -0.196 0.388 0.600 0.400 O 1.579 Z: 8 2.029 1.692 0.342 0.071 0.571 0.429 CB 1.035 Z: 12 7.575 2.052 0.268 0.744 0.727 0.636 CB 0.971 Z: 6 2.733 1.423 0.269 0.327 0.800 0.400 CB 1.024 Z: 7 6.124 1.642 0.150 0.430 1.000 0.333 CA 1.423 Z: 8 4.702 1.612 0.460 0.349 0.857 0.429 CB 1.037 8 residues pruned to eliminate duplicates Z: 9 7.236 1.761 0.508 0.440 0.875 0.250 CB 1.171 Z: 6 5.028 1.494 1.067 0.366 0.800 0.400 CB 1.051 Z: 10 3.501 1.601 0.178 0.345 0.667 0.333 CB 1.098 Z: 6 2.941 1.682 0.926 0.448 0.600 0.400 CB 0.713 Z: 10 7.141 1.674 0.394 0.585 0.778 0.444 CB 1.209 10 residues pruned to eliminate duplicates Z: 7 3.696 1.545 0.295 0.247 0.833 0.333 CB 1.211 Z: 9 4.134 1.834 0.191 0.256 0.750 0.500 CB 1.180 Z: 7 3.692 1.518 0.192 0.379 0.833 0.500 CB 1.137 Z: 7 5.137 1.755 0.168 0.619 0.833 0.667 CB 1.097 Z: 10 3.691 1.481 0.604 0.410 0.556 0.333 CB 1.024 Z: 7 2.408 1.422 0.661 0.125 0.500 0.333 CB 1.333 Z: 6 4.316 1.676 -0.072 0.605 0.800 0.400 CB 1.403 Z: 6 4.050 1.752 0.482 0.406 0.800 0.600 N 0.962 Z: 16 14.467 2.167 0.329 0.337 0.867 0.467 CB 1.788 13 residues pruned to eliminate duplicates Z: 10 2.666 1.680 0.019 0.241 0.556 0.333 CB 1.260 Z: 7 4.476 1.722 0.295 0.644 0.667 0.500 CB 1.074 Z: 8 6.558 1.618 0.254 0.694 0.714 0.429 O 1.433 8 residues pruned to eliminate duplicates Z: 7 4.323 2.154 0.525 0.320 0.667 0.500 CB 0.983 Z: 6 2.218 1.469 0.348 0.418 0.600 0.400 CB 0.910 Z: 18 4.064 1.628 0.502 0.195 0.647 0.294 CB 0.896 Z: 8 4.542 1.821 0.725 0.302 0.714 0.429 CB 0.954 Z: 7 6.720 1.754 0.504 0.463 0.833 0.333 O 1.296 Z: 6 5.230 1.805 1.181 0.658 0.600 0.600 CB 0.855 Z: 7 3.285 1.308 0.555 0.279 0.833 0.333 O 1.016 Z: 6 6.341 1.860 1.163 0.536 0.600 0.400 CB 1.134 Z: 6 6.149 1.829 0.602 0.458 0.600 0.600 CB 1.633 Z: 8 4.823 1.392 0.461 0.626 0.714 0.429 CB 1.115 Z: 6 2.211 1.428 -0.150 0.446 1.000 0.600 CB 0.861 Z: 6 3.475 1.478 0.344 0.458 0.800 0.600 O 1.021 Z: 6 8.116 1.690 0.703 0.663 0.800 0.400 O 1.355 Z: 6 2.778 1.172 0.609 0.497 0.800 0.800 N 0.826 Z: 9 2.960 1.621 0.465 0.169 0.500 0.375 N 1.317 Z: 7 3.565 1.872 0.244 0.409 0.500 0.333 O 1.376 Z: 6 8.738 1.551 1.111 0.573 0.800 0.400 CB 1.390 Z: 9 2.292 1.370 0.296 0.401 0.625 0.500 CB 0.810 Z: 6 4.687 1.520 0.196 0.511 0.800 0.600 CB 1.425 Z: 8 5.836 1.956 0.161 0.205 0.857 0.571 CB 1.608 Z: 6 5.190 1.615 0.405 0.582 1.000 0.400 CB 0.945 Z: 9 5.168 2.144 0.380 0.235 0.625 0.375 N 1.345 Z: 6 2.195 1.231 0.411 0.305 0.800 0.400 CB 0.877 Z: 7 4.454 1.725 0.514 0.358 0.667 0.333 CA 1.217 Z: 6 3.006 1.403 0.178 0.552 0.800 0.400 CB 0.966 Z: 7 3.513 1.364 0.257 0.348 0.833 0.500 O 1.184 Z: 12 5.791 2.153 0.128 0.241 0.636 0.364 CB 1.525 Z: 9 2.925 1.868 -0.003 0.062 0.750 0.500 CB 1.316 Z: 7 8.219 1.727 0.645 0.478 0.833 0.500 N 1.449 Z: 7 3.040 1.381 0.346 0.474 0.667 0.500 CB 1.028 Z: 11 9.464 2.314 0.715 0.531 0.600 0.200 CB 1.219 11 residues pruned to eliminate duplicates Z: 9 3.774 1.746 0.689 0.187 0.625 0.375 CB 1.053 Z: 12 5.089 1.757 0.063 0.319 0.727 0.273 N 1.379 12 residues pruned to eliminate duplicates Z: 10 5.464 1.683 0.067 0.419 0.889 0.333 CB 1.241 Z: 11 4.057 1.345 0.432 0.288 0.700 0.500 O 1.208 Z: 10 3.421 1.633 0.411 0.345 0.556 0.222 CB 1.054 Using tripeptides from previous cycle as seeds Z: 7 6.967 2.114 0.213 0.647 0.667 0.333 CB 1.451 7 residues pruned to eliminate duplicates Z: 8 3.196 1.801 0.590 0.262 0.429 0.429 CB 1.291 Z: 9 8.943 2.003 0.215 0.720 0.750 0.500 CB 1.419 8 residues pruned to eliminate duplicates Z: 9 9.797 1.922 0.333 0.647 0.875 0.375 CB 1.347 8 residues pruned to eliminate duplicates Z: 10 7.056 1.852 0.512 0.657 0.778 0.444 CB 0.934 10 residues pruned to eliminate duplicates Z: 12 6.052 1.992 0.063 0.262 0.727 0.182 CB 1.554 12 residues pruned to eliminate duplicates Z: 8 4.661 2.068 -0.062 0.454 0.571 0.286 N 1.665 8 residues pruned to eliminate duplicates Z: 6 8.968 1.995 0.028 0.661 1.000 0.800 CB 1.685 Z: 6 8.641 1.876 0.172 0.723 1.000 0.600 CB 1.436 12 residues pruned to eliminate duplicates Z: 8 4.670 1.495 0.782 0.266 0.714 0.286 CB 1.210 15 residues pruned to eliminate duplicates Z: 6 3.924 1.832 0.654 0.278 0.600 0.600 CB 1.241 6 residues pruned to eliminate duplicates Z: 6 4.605 1.555 1.089 0.302 0.600 0.400 N 1.318 5 residues pruned to eliminate duplicates Z: 6 2.696 1.705 0.359 0.253 0.600 0.400 O 1.153 Z: 6 3.800 1.708 0.201 0.211 0.800 0.000 CB 1.455 Z: 6 2.766 1.391 0.379 0.376 0.800 0.400 O 0.921 Z: 6 4.805 1.534 -0.011 0.687 1.000 0.600 CB 1.193 Z: 6 2.893 1.367 0.325 0.544 0.800 0.400 CB 0.855 6 residues pruned to eliminate duplicates Z: 9 5.571 1.779 0.352 0.418 0.625 0.375 CB 1.427 9 residues pruned to eliminate duplicates Z: 9 7.958 1.866 0.283 0.540 0.750 0.375 CB 1.507 9 residues pruned to eliminate duplicates Z: 7 7.478 1.986 0.505 0.482 0.667 0.500 CB 1.560 7 residues pruned to eliminate duplicates Z: 9 6.585 1.783 0.301 0.384 0.875 0.500 CB 1.298 9 residues pruned to eliminate duplicates Z: 6 3.550 1.767 0.168 0.454 0.600 0.000 CB 1.344 6 residues pruned to eliminate duplicates Z: 8 2.277 1.901 0.707 0.285 0.286 0.000 CB 1.182 8 residues pruned to eliminate duplicates Z: 7 6.933 1.505 0.223 0.793 1.000 0.667 CB 1.189 Z: 8 5.719 1.512 0.264 0.683 0.857 0.714 CB 1.115 7 residues pruned to eliminate duplicates Z: 6 5.376 1.970 0.120 0.307 0.800 0.600 O 1.688 Z: 7 3.787 1.765 0.314 0.328 0.667 0.167 CB 1.208 Z: 7 8.132 1.876 0.144 0.565 0.833 0.167 CB 1.743 Z: 7 10.001 1.879 0.743 0.699 0.833 0.167 CB 1.248 Z: 6 5.266 2.019 0.513 0.680 0.600 0.200 CB 1.089 6 residues pruned to eliminate duplicates Z: 11 6.549 1.840 0.564 0.393 0.700 0.400 CB 1.151 Z: 9 13.580 1.872 0.649 0.797 0.875 0.500 O 1.371 8 residues pruned to eliminate duplicates Z: 8 12.879 1.884 0.809 0.864 0.857 0.571 O 1.222 8 residues pruned to eliminate duplicates Z: 10 14.542 1.890 0.762 0.793 0.889 0.333 CB 1.266 11 residues pruned to eliminate duplicates Z: 9 9.715 1.780 0.941 0.729 0.750 0.375 O 1.078 9 residues pruned to eliminate duplicates Z: 11 5.991 1.724 0.321 0.314 0.800 0.300 CB 1.278 11 residues pruned to eliminate duplicates Z: 8 6.736 1.998 0.336 0.271 0.714 0.143 N 1.732 8 residues pruned to eliminate duplicates Z: 7 5.193 1.304 0.813 0.578 1.000 0.333 O 0.832 7 residues pruned to eliminate duplicates Z: 10 3.594 1.666 0.416 0.233 0.667 0.333 CB 1.039 Z: 9 5.369 1.761 0.369 0.606 0.750 0.500 CB 0.950 Z: 9 3.960 1.781 0.496 0.498 0.625 0.250 CB 0.843 9 residues pruned to eliminate duplicates Z: 9 4.577 1.762 0.266 0.371 0.625 0.625 N 1.333 9 residues pruned to eliminate duplicates Z: 8 3.956 1.874 0.133 0.318 0.571 0.286 O 1.506 8 residues pruned to eliminate duplicates Z: 6 4.117 1.855 -0.092 0.402 0.800 0.400 O 1.515 6 residues pruned to eliminate duplicates Z: 8 4.214 1.858 0.122 0.400 0.571 0.571 CB 1.486 14 residues pruned to eliminate duplicates Z: 6 9.568 1.842 0.978 0.635 0.600 0.600 CA 1.725 6 residues pruned to eliminate duplicates Z: 6 10.713 1.828 0.645 0.744 0.800 0.800 CB 1.600 6 residues pruned to eliminate duplicates Z: 8 6.845 1.842 0.324 0.616 0.714 0.571 CB 1.331 8 residues pruned to eliminate duplicates Z: 9 11.075 1.855 0.692 0.790 0.750 0.375 CB 1.289 7 residues pruned to eliminate duplicates Z: 8 10.944 1.910 0.474 0.750 0.857 0.429 CB 1.371 8 residues pruned to eliminate duplicates Z: 9 13.589 1.792 0.529 0.760 1.000 0.625 CB 1.391 9 residues pruned to eliminate duplicates Z: 8 6.137 1.702 0.173 0.749 0.714 0.429 CB 1.303 8 residues pruned to eliminate duplicates Z: 7 8.475 1.747 0.616 0.477 0.833 0.500 CB 1.506 7 residues pruned to eliminate duplicates Z: 7 8.798 1.894 0.931 0.538 0.667 0.333 CB 1.419 7 residues pruned to eliminate duplicates Z: 7 11.994 1.997 0.392 0.762 1.000 0.667 CB 1.396 7 residues pruned to eliminate duplicates Z: 10 9.331 1.780 0.452 0.737 0.778 0.556 CB 1.250 7 residues pruned to eliminate duplicates Z: 10 15.240 1.929 0.669 0.734 0.889 0.556 CB 1.438 9 residues pruned to eliminate duplicates Z: 11 14.063 1.921 0.662 0.520 0.900 0.700 CB 1.517 12 residues pruned to eliminate duplicates Z: 6 19.726 2.163 1.012 0.810 1.000 0.600 CB 1.547 6 residues pruned to eliminate duplicates Z: 9 14.823 2.131 0.668 0.711 0.875 0.500 CB 1.392 11 residues pruned to eliminate duplicates Z: 7 8.685 2.105 1.369 0.661 0.667 0.500 CB 0.918 7 residues pruned to eliminate duplicates Z: 6 4.306 2.462 -0.142 0.462 0.600 0.600 CB 1.580 6 residues pruned to eliminate duplicates Z: 9 13.247 2.531 0.571 0.425 0.625 0.375 O 2.037 9 residues pruned to eliminate duplicates Z: 10 16.790 2.534 0.668 0.448 0.889 0.556 CB 1.570 18 residues pruned to eliminate duplicates Z: 10 11.783 2.366 0.473 0.660 0.889 0.556 CB 1.093 14 residues pruned to eliminate duplicates Z: 10 13.623 2.582 0.728 0.627 0.556 0.333 CB 1.626 11 residues pruned to eliminate duplicates Z: 12 16.553 2.395 0.184 0.812 0.909 0.818 CB 1.475 10 residues pruned to eliminate duplicates Z: 10 17.184 2.585 0.361 0.820 0.778 0.778 CB 1.585 10 residues pruned to eliminate duplicates Z: 8 11.348 2.643 0.198 0.361 0.714 0.429 O 2.201 9 residues pruned to eliminate duplicates Z: 10 8.343 1.936 0.545 0.667 0.667 0.556 CB 1.195 10 residues pruned to eliminate duplicates 6 1.842 1.729 -0.419 0.373 1.000 0.400 CB 0.939 ? Z: 8 4.010 1.681 0.001 0.341 1.000 0.429 CB 1.071 Z: 6 4.588 1.778 0.531 0.461 1.000 0.200 CB 0.784 6 residues pruned to eliminate duplicates 157 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 10 D: 7 E: 8 F: 7 G: 10 H: 10 I: 7 J: 6 K: 8 L: 7 M: 9 N: 11 O: 9 P: 8 Q: 10 R: 8 S: 10 CC for partial structure against native data = 10.40 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.597, Connect. = 0.660 for dens.mod. cycle 1 = 0.300, Contrast = 0.690, Connect. = 0.684 for dens.mod. cycle 2 = 0.300, Contrast = 0.698, Connect. = 0.708 for dens.mod. cycle 3 = 0.300, Contrast = 0.680, Connect. = 0.715 for dens.mod. cycle 4 = 0.300, Contrast = 0.669, Connect. = 0.719 for dens.mod. cycle 5 = 0.300, Contrast = 0.662, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.657, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.652, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.648, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.645, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1965 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 497 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 8.466 2.131 0.342 0.630 1.000 0.667 CB 1.070 B: 8 5.932 1.527 0.400 0.601 0.857 0.571 N 1.111 C: 10 15.313 2.240 0.511 0.583 0.778 0.444 CB 1.791 D: 9 6.380 1.857 0.510 0.258 0.750 0.500 CB 1.416 E: 8 6.006 1.369 0.892 0.605 0.857 0.714 O 0.925 F: 7 10.959 2.023 0.473 0.411 1.000 0.500 CB 1.648 8 residues pruned to eliminate duplicates G: 6 10.145 2.067 0.201 0.853 1.000 1.000 CB 1.351 H: 6 8.012 1.907 0.839 0.320 0.800 0.200 N 1.558 I: 6 8.918 1.774 0.348 0.845 1.000 1.000 O 1.240 J: 7 8.771 1.949 0.427 0.605 0.833 0.667 CB 1.398 6 residues pruned to eliminate duplicates K: 8 4.385 2.003 0.969 0.296 0.571 0.286 CB 0.924 L: 6 6.629 1.808 0.612 0.464 1.000 0.600 N 1.056 M: 9 4.943 1.721 -0.169 0.461 1.000 0.625 CB 1.272 N: 8 4.651 1.914 0.034 0.470 0.857 0.286 CB 1.069 7 residues pruned to eliminate duplicates O: 7 3.425 1.604 0.506 0.242 0.667 0.500 CB 1.170 P: 8 2.903 1.687 0.413 0.332 0.571 0.286 CB 0.968 Q: 6 5.545 1.622 0.398 0.455 0.800 0.400 CB 1.431 R: 9 5.690 1.618 0.585 0.328 0.750 0.375 N 1.264 S: 6 3.169 1.700 0.129 0.322 0.600 0.600 N 1.497 T: 7 4.570 1.723 0.208 0.351 1.000 0.333 CB 1.054 U: 9 3.584 1.683 0.176 0.404 0.750 0.375 O 0.944 V: 6 5.734 1.896 0.591 0.454 0.600 0.400 CB 1.485 6 residues pruned to eliminate duplicates W: 9 6.922 1.572 1.050 0.526 0.750 0.500 CB 0.987 X: 6 4.034 1.670 0.646 0.321 0.600 0.600 CB 1.332 6 residues pruned to eliminate duplicates Y: 6 3.087 1.713 0.026 0.413 0.600 0.600 O 1.433 Z: 10 6.437 2.146 0.551 0.333 0.556 0.333 N 1.393 Z: 7 3.041 1.564 -0.049 0.236 0.833 0.333 CB 1.360 Z: 10 4.104 1.745 0.003 0.310 0.889 0.444 CB 1.086 Z: 6 4.719 1.633 0.437 0.454 0.800 0.600 O 1.178 Z: 7 7.808 1.719 0.937 0.488 0.667 0.500 CB 1.454 Z: 6 2.027 1.373 -0.001 0.295 0.800 0.200 O 1.039 Z: 16 9.806 1.830 0.429 0.526 0.800 0.467 CB 1.180 Z: 6 3.814 1.940 0.010 0.582 0.800 0.600 CB 1.005 6 residues pruned to eliminate duplicates Z: 9 7.792 1.760 0.549 0.446 0.750 0.375 CB 1.425 Z: 7 3.497 1.643 0.059 0.323 0.833 0.333 CB 1.197 Z: 8 4.645 1.868 0.324 0.503 0.714 0.571 CB 0.991 Z: 9 7.686 1.682 0.291 0.452 0.875 0.375 CB 1.501 Z: 6 3.196 1.642 0.197 0.706 0.600 0.600 O 1.005 Z: 11 3.900 1.691 0.515 0.185 0.700 0.200 CB 1.004 Z: 6 3.980 1.455 0.536 0.360 1.000 0.400 CB 0.927 Z: 6 2.732 1.701 0.189 0.297 0.600 0.600 CB 1.263 6 residues pruned to eliminate duplicates Z: 6 2.977 1.677 -0.067 0.458 0.800 0.600 CB 1.111 5 residues pruned to eliminate duplicates Z: 6 3.606 1.548 0.544 0.295 0.600 0.400 N 1.415 Z: 6 3.222 1.796 0.008 0.589 0.800 0.400 CB 0.914 Z: 7 7.413 1.687 0.457 0.458 0.833 0.333 O 1.543 Z: 7 3.935 1.762 0.452 0.281 0.667 0.333 CB 1.205 Z: 6 4.984 1.568 0.162 0.522 1.000 0.800 CB 1.197 Z: 9 4.123 1.695 0.363 0.229 0.625 0.375 CB 1.385 Z: 6 2.230 1.741 0.121 0.404 0.600 0.600 CB 0.942 6 1.775 1.433 0.375 0.284 0.600 0.400 CB 0.856 ? Z: 6 2.558 1.521 -0.094 0.496 1.000 0.400 CB 0.834 Z: 7 5.736 1.805 0.131 0.525 1.000 0.500 CB 1.119 8 residues pruned to eliminate duplicates Z: 9 3.576 1.574 0.382 0.307 0.625 0.375 CB 1.153 Z: 6 2.241 1.324 0.252 0.420 0.600 0.600 CB 1.095 Z: 6 3.145 1.605 0.190 0.439 0.800 0.400 CB 0.980 Z: 12 10.326 1.935 0.550 0.418 0.727 0.273 N 1.555 8 residues pruned to eliminate duplicates Z: 6 3.295 1.937 0.546 0.172 0.600 0.400 CB 1.220 Z: 8 4.909 1.497 1.153 0.256 0.571 0.143 O 1.333 Z: 12 7.689 1.729 0.298 0.405 0.818 0.273 N 1.395 Z: 7 3.358 1.759 0.880 0.249 0.500 0.333 CB 1.107 Z: 6 2.880 1.638 -0.110 0.634 0.800 0.400 CB 0.974 Z: 8 3.203 1.982 0.231 0.233 0.714 0.286 CB 0.948 Z: 10 13.049 2.298 0.801 0.319 0.667 0.444 N 1.924 Z: 10 4.595 1.809 0.238 0.309 0.556 0.222 N 1.521 Z: 9 6.337 1.629 0.616 0.438 0.750 0.250 CB 1.210 Z: 7 3.050 1.527 0.016 0.398 0.833 0.500 CB 1.072 Z: 11 9.239 2.162 0.939 0.163 0.600 0.200 CB 1.751 Z: 6 2.397 1.504 0.506 0.192 0.600 0.200 N 1.140 Z: 8 4.373 1.541 0.162 0.349 0.857 0.429 CB 1.268 Z: 14 5.631 1.696 0.131 0.330 0.769 0.385 CB 1.276 Z: 6 2.790 1.335 0.291 0.303 0.800 0.400 O 1.126 Z: 6 2.140 1.117 0.125 0.532 0.800 0.400 N 0.922 Z: 8 4.637 1.548 0.762 0.310 0.714 0.429 CB 1.111 Z: 12 3.710 1.305 0.482 0.362 0.727 0.455 CB 0.923 Z: 7 2.663 1.316 0.570 0.324 0.667 0.333 N 0.958 Z: 6 2.678 1.223 0.442 0.385 0.800 0.800 N 0.959 Z: 6 3.360 1.370 0.177 0.422 1.000 0.400 CB 1.011 6 1.343 1.496 -0.186 0.100 0.600 0.200 CB 1.371 ? Z: 7 2.735 1.072 0.420 0.615 0.833 0.500 O 0.789 Z: 15 5.743 1.629 0.452 0.220 0.714 0.286 CB 1.261 7 residues pruned to eliminate duplicates Z: 9 2.035 1.366 0.106 0.266 0.625 0.500 CB 0.995 Z: 6 11.671 2.177 0.657 0.537 1.000 0.800 CB 1.395 Z: 9 7.771 2.292 0.172 0.414 0.875 0.375 CB 1.279 Z: 7 2.086 1.367 0.073 0.293 0.833 0.500 CB 0.878 Z: 6 2.207 1.266 0.102 0.300 0.800 0.600 N 1.105 Z: 6 2.540 1.483 0.474 0.221 0.600 0.600 N 1.201 Z: 6 3.178 1.435 0.156 0.679 1.000 0.600 CB 0.727 Using tripeptides from previous cycle as seeds Z: 6 2.565 1.921 -0.175 0.308 0.600 0.400 CB 1.494 Z: 6 9.182 1.600 0.475 0.769 1.000 0.600 CB 1.371 6 residues pruned to eliminate duplicates Z: 6 6.977 1.630 0.321 0.806 1.000 0.800 CB 1.109 6 residues pruned to eliminate duplicates Z: 6 5.836 1.790 0.514 0.581 0.600 0.000 N 1.484 Z: 11 5.321 1.726 0.140 0.500 0.800 0.400 CB 1.069 13 residues pruned to eliminate duplicates Z: 9 4.683 1.947 0.293 0.393 0.500 0.250 CB 1.472 8 residues pruned to eliminate duplicates Z: 6 5.331 1.923 0.153 0.392 0.800 0.400 CB 1.506 Z: 9 8.567 1.939 0.438 0.438 0.750 0.250 CB 1.544 26 residues pruned to eliminate duplicates Z: 6 7.443 1.953 -0.014 0.705 1.000 0.600 CB 1.434 6 residues pruned to eliminate duplicates Z: 9 9.963 1.930 0.390 0.551 0.875 0.375 CB 1.429 9 residues pruned to eliminate duplicates Z: 11 6.471 1.773 0.271 0.520 0.700 0.400 CB 1.271 Z: 7 7.062 1.997 0.203 0.590 0.833 0.500 CB 1.321 11 residues pruned to eliminate duplicates Z: 7 13.390 1.776 0.657 0.825 1.000 0.667 CB 1.402 Z: 6 9.225 1.967 0.358 0.697 1.000 0.600 CB 1.289 6 residues pruned to eliminate duplicates Z: 9 5.579 1.592 0.323 0.508 0.875 0.625 CB 1.062 9 residues pruned to eliminate duplicates Z: 10 3.715 1.733 0.225 0.407 0.556 0.444 CB 1.158 6 residues pruned to eliminate duplicates Z: 6 3.360 1.460 0.737 0.381 0.800 0.600 CB 0.840 6 residues pruned to eliminate duplicates Z: 9 8.548 1.948 0.236 0.542 0.875 0.750 CB 1.377 Z: 7 6.157 1.786 0.390 0.364 0.833 0.500 O 1.406 7 residues pruned to eliminate duplicates Z: 14 7.168 1.625 0.422 0.394 0.769 0.462 CB 1.251 20 residues pruned to eliminate duplicates Z: 8 7.963 1.655 0.360 0.653 0.857 0.429 N 1.352 11 residues pruned to eliminate duplicates Z: 12 8.885 1.662 0.481 0.710 0.818 0.727 CB 1.100 7 residues pruned to eliminate duplicates Z: 6 3.031 1.538 0.072 0.430 0.800 0.600 CB 1.105 Z: 6 7.172 2.146 0.275 0.464 0.800 0.200 CB 1.520 Z: 13 8.058 1.685 0.334 0.737 0.667 0.333 CB 1.254 6 residues pruned to eliminate duplicates Z: 6 3.148 1.881 -0.126 0.510 0.600 0.400 O 1.412 6 residues pruned to eliminate duplicates Z: 10 6.394 1.830 0.278 0.390 0.778 0.444 CB 1.317 10 residues pruned to eliminate duplicates Z: 13 8.552 1.878 0.409 0.622 0.583 0.167 CB 1.427 13 residues pruned to eliminate duplicates Z: 11 14.188 1.889 0.614 0.790 0.800 0.500 CB 1.425 13 residues pruned to eliminate duplicates Z: 9 2.803 1.844 0.312 0.561 0.375 0.250 CB 1.029 9 residues pruned to eliminate duplicates Z: 6 4.444 1.802 0.201 0.267 0.800 0.800 CB 1.497 Z: 6 2.906 1.525 0.150 0.481 0.800 0.400 CB 0.944 Z: 7 4.247 1.192 0.656 0.740 0.833 0.667 N 0.849 5 residues pruned to eliminate duplicates Z: 7 6.559 1.662 0.070 0.790 1.000 0.833 O 1.167 Z: 7 6.141 1.583 0.327 0.846 0.833 0.667 O 1.064 7 residues pruned to eliminate duplicates Z: 8 6.284 1.741 0.121 0.754 0.857 0.714 CB 1.132 8 residues pruned to eliminate duplicates Z: 7 4.055 1.704 0.250 0.483 0.667 0.500 N 1.185 Z: 8 4.444 1.670 0.274 0.670 0.714 0.571 CB 0.945 15 residues pruned to eliminate duplicates Z: 7 3.518 1.872 0.307 0.631 0.667 0.167 CB 0.779 Z: 6 4.731 1.741 0.183 0.624 0.800 0.400 CB 1.142 7 residues pruned to eliminate duplicates Z: 9 7.429 1.811 0.596 0.735 0.750 0.125 CB 0.981 Z: 9 8.887 1.832 0.660 0.740 0.750 0.375 CB 1.111 9 residues pruned to eliminate duplicates Z: 10 10.536 1.761 0.699 0.772 0.778 0.444 CB 1.187 9 residues pruned to eliminate duplicates Z: 7 8.804 1.807 0.472 0.703 0.833 0.500 O 1.348 8 residues pruned to eliminate duplicates Z: 9 14.094 1.807 0.725 0.885 0.875 0.500 O 1.320 9 residues pruned to eliminate duplicates Z: 6 5.419 1.955 0.303 0.482 0.800 0.600 O 1.210 6 residues pruned to eliminate duplicates Z: 8 2.970 1.380 -0.199 0.470 1.000 0.714 N 1.047 Z: 6 5.184 1.577 0.191 0.749 0.800 0.600 N 1.236 5 residues pruned to eliminate duplicates Z: 7 8.742 1.703 0.489 0.747 0.833 0.833 CA 1.355 5 residues pruned to eliminate duplicates Z: 6 5.762 1.865 0.346 0.603 0.600 0.400 CB 1.551 4 residues pruned to eliminate duplicates Z: 7 7.939 1.723 0.193 0.791 0.833 0.833 O 1.466 8 residues pruned to eliminate duplicates Z: 6 10.578 1.818 0.873 0.653 0.800 0.600 CB 1.506 5 residues pruned to eliminate duplicates Z: 8 5.485 1.568 0.854 0.345 0.714 0.429 CB 1.181 6 residues pruned to eliminate duplicates Z: 7 9.891 1.833 0.443 0.720 0.833 0.667 CB 1.501 Z: 6 7.503 1.861 0.369 0.587 0.800 0.400 O 1.515 6 residues pruned to eliminate duplicates Z: 10 11.776 1.684 0.883 0.649 0.778 0.556 CB 1.385 7 residues pruned to eliminate duplicates Z: 7 9.147 1.787 0.593 0.613 0.833 0.500 CB 1.414 8 residues pruned to eliminate duplicates Z: 7 8.194 1.756 0.704 0.470 0.833 0.333 O 1.383 8 residues pruned to eliminate duplicates Z: 7 6.013 1.752 0.404 0.560 0.833 0.333 CB 1.130 7 residues pruned to eliminate duplicates Z: 12 10.652 1.921 0.345 0.385 1.000 0.182 CB 1.405 Z: 9 11.869 2.022 0.270 0.607 0.875 0.375 CB 1.688 11 residues pruned to eliminate duplicates Z: 9 10.888 1.937 0.277 0.690 1.000 0.750 CB 1.309 9 residues pruned to eliminate duplicates Z: 6 5.434 1.988 0.401 0.380 0.800 0.400 CB 1.239 7 residues pruned to eliminate duplicates Z: 7 5.370 1.712 0.565 0.473 0.667 0.167 O 1.261 7 residues pruned to eliminate duplicates Z: 11 14.631 2.408 0.467 0.446 0.700 0.200 N 1.978 11 residues pruned to eliminate duplicates Z: 7 16.824 2.308 0.498 0.694 1.000 0.667 CB 1.664 Z: 6 19.195 2.370 0.768 0.765 1.000 0.400 CB 1.619 5 residues pruned to eliminate duplicates Z: 8 10.197 2.502 0.620 0.691 0.857 0.714 CB 0.931 9 residues pruned to eliminate duplicates Z: 9 18.026 2.540 0.599 0.790 1.000 0.500 CB 1.217 9 residues pruned to eliminate duplicates Z: 11 13.596 2.192 0.471 0.598 0.900 0.600 CB 1.349 6 residues pruned to eliminate duplicates Z: 10 23.543 2.604 0.548 0.857 1.000 0.889 CB 1.435 12 residues pruned to eliminate duplicates Z: 9 5.496 1.547 0.310 0.513 1.000 0.750 CB 0.947 Z: 7 3.389 1.563 0.134 0.437 0.833 0.500 CB 1.000 7 residues pruned to eliminate duplicates Z: 7 3.442 1.735 0.363 0.445 0.500 0.333 CB 1.258 Z: 8 5.003 1.583 0.351 0.503 1.000 0.000 CB 0.881 14 residues pruned to eliminate duplicates Z: 6 2.769 1.534 0.363 0.148 0.800 0.400 CB 1.142 186 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 9 D: 6 E: 6 F: 6 G: 6 H: 11 I: 7 J: 10 K: 12 L: 11 M: 6 N: 8 O: 9 P: 15 Q: 8 R: 9 S: 10 T: 10 U: 10 CC for partial structure against native data = 12.07 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.623, Connect. = 0.667 for dens.mod. cycle 1 = 0.300, Contrast = 0.708, Connect. = 0.685 for dens.mod. cycle 2 = 0.300, Contrast = 0.719, Connect. = 0.709 for dens.mod. cycle 3 = 0.300, Contrast = 0.696, Connect. = 0.715 for dens.mod. cycle 4 = 0.300, Contrast = 0.682, Connect. = 0.719 for dens.mod. cycle 5 = 0.300, Contrast = 0.673, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.665, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.660, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.656, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.651, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1946 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 514 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.160 2.293 0.937 0.204 0.429 0.429 CB 1.738 B: 6 11.320 2.168 0.427 0.631 1.000 0.600 CB 1.447 C: 11 14.403 2.303 0.457 0.738 0.800 0.500 CB 1.371 D: 8 3.950 1.711 0.765 0.212 0.571 0.429 CB 1.215 E: 7 7.635 2.098 0.603 0.457 0.667 0.333 CB 1.452 F: 7 5.513 1.480 0.467 0.644 1.000 0.667 N 0.906 G: 9 11.475 1.657 0.680 0.801 0.750 0.750 O 1.493 H: 8 11.525 2.081 0.540 0.622 1.000 0.714 CB 1.211 I: 11 5.538 1.759 -0.107 0.442 0.900 0.600 CB 1.314 J: 6 3.784 1.520 0.088 0.487 0.800 0.800 CB 1.296 K: 7 4.594 1.745 0.046 0.547 0.833 0.500 CB 1.178 L: 6 3.412 1.689 0.434 0.100 0.800 0.400 N 1.313 M: 6 2.941 1.801 0.135 0.299 0.600 0.400 CB 1.344 7 0.949 1.807 1.132 0.083 0.167 0.167 CB 1.034 ? N: 7 3.586 1.601 0.480 0.335 0.833 0.333 CB 0.888 O: 8 6.177 1.696 0.611 0.742 0.857 0.714 CB 0.803 8 residues pruned to eliminate duplicates P: 6 4.653 1.770 0.474 0.288 0.800 0.400 O 1.265 Q: 6 4.422 1.646 0.492 0.422 0.600 0.400 CB 1.456 R: 6 5.454 1.328 0.994 0.796 0.800 0.800 N 0.888 S: 6 3.207 1.739 0.522 0.405 0.600 0.600 CB 0.998 T: 8 7.614 1.533 0.265 0.729 0.857 0.571 CB 1.408 U: 6 4.532 1.474 0.468 0.742 0.800 0.600 O 0.943 V: 7 3.577 1.806 0.222 0.253 0.667 0.667 CB 1.318 W: 8 5.552 1.814 0.036 0.486 0.857 0.429 CB 1.321 X: 6 3.038 1.624 0.783 0.137 0.800 0.400 N 0.921 6 residues pruned to eliminate duplicates Y: 6 4.329 1.598 0.586 0.417 0.600 0.400 N 1.389 Z: 8 5.283 1.422 0.480 0.562 0.714 0.571 O 1.251 Z: 7 4.253 1.458 0.329 0.823 0.667 0.500 CB 1.016 Z: 6 7.686 1.659 0.436 0.643 1.000 0.600 CB 1.262 6 1.550 1.278 0.386 0.685 1.000 0.800 O 0.330 ? Z: 6 4.433 1.794 0.142 0.406 0.800 0.400 CB 1.336 Z: 15 4.040 1.825 0.514 0.122 0.500 0.143 CB 1.256 Z: 6 3.471 1.883 0.299 0.461 0.600 0.600 CB 1.101 Z: 6 4.116 1.607 0.146 0.541 0.800 0.600 CB 1.201 6 residues pruned to eliminate duplicates 7 1.344 1.667 0.333 0.083 0.500 0.167 CB 0.846 ? Z: 12 5.371 1.696 0.371 0.225 0.636 0.455 O 1.509 Z: 6 4.074 1.344 0.286 0.491 1.000 0.800 O 1.063 Z: 7 3.887 1.490 0.393 0.284 0.833 0.667 CB 1.170 Z: 7 13.793 2.399 0.762 0.554 0.667 0.333 N 1.895 Z: 8 5.504 1.695 0.036 0.633 1.000 0.571 CB 1.045 Z: 6 7.373 1.730 0.433 0.655 1.000 0.800 N 1.152 Z: 8 3.199 1.607 0.161 0.214 0.857 0.571 CB 1.059 Z: 6 2.847 1.353 0.579 0.347 0.800 0.400 CB 0.880 Z: 11 7.978 2.041 0.233 0.755 0.800 0.700 O 0.998 Z: 6 3.442 1.717 0.342 0.380 0.800 0.600 CB 0.949 Z: 9 5.113 1.705 0.330 0.550 0.750 0.500 CB 1.013 Z: 8 2.761 1.923 0.221 0.238 0.571 0.286 CB 1.054 Z: 6 4.627 1.293 0.863 0.464 0.800 0.200 O 1.114 Z: 8 3.485 2.031 0.762 0.285 0.286 0.286 CB 1.642 Z: 6 2.842 1.414 0.358 0.395 0.800 0.600 CB 0.924 Z: 7 4.936 1.745 0.420 0.305 0.667 0.500 CB 1.516 7 1.915 1.585 -0.168 0.174 0.667 0.167 O 1.319 ? Z: 6 5.226 1.582 0.068 0.744 0.800 0.600 CB 1.390 Z: 6 3.601 1.590 0.339 0.356 0.800 0.200 N 1.104 6 residues pruned to eliminate duplicates Z: 6 5.239 1.869 0.139 0.441 0.800 0.600 N 1.462 Z: 8 4.781 1.668 0.585 0.324 0.714 0.429 CB 1.160 6 1.366 1.579 -0.272 0.324 0.800 0.200 CB 0.806 ? 6 0.833 1.568 0.322 0.318 0.400 0.400 CB 0.549 ? Z: 6 2.943 1.780 0.148 0.631 0.600 0.400 CB 0.949 6 residues pruned to eliminate duplicates Z: 12 4.334 1.728 0.449 0.169 0.545 0.273 N 1.429 8 residues pruned to eliminate duplicates Z: 6 4.228 1.653 0.510 0.259 0.800 0.400 O 1.248 Z: 6 2.493 1.444 0.411 0.292 0.800 0.600 CB 0.863 Z: 6 5.045 1.620 0.666 0.522 0.600 0.600 CB 1.363 Z: 6 2.329 1.675 0.154 0.329 0.600 0.600 N 1.083 Z: 8 2.748 1.316 0.287 0.435 0.857 0.571 CB 0.765 Z: 9 9.083 1.885 0.625 0.417 0.750 0.500 N 1.524 Z: 8 4.514 1.645 0.024 0.733 0.714 0.429 CB 1.151 Z: 6 2.251 1.809 0.455 0.160 0.600 0.200 CB 0.967 Z: 6 7.935 1.702 0.164 0.826 1.000 1.000 CB 1.351 6 residues pruned to eliminate duplicates Z: 8 15.841 2.116 0.910 0.603 0.857 0.857 CA 1.567 Z: 6 4.561 1.755 0.252 0.462 0.800 0.400 N 1.206 Z: 9 4.520 1.576 0.843 0.215 0.750 0.500 N 1.027 Z: 8 3.635 1.334 0.221 0.413 0.857 0.429 O 1.077 Z: 9 3.735 1.720 0.208 0.343 0.625 0.125 CB 1.206 Z: 8 2.022 1.702 0.172 0.327 0.429 0.286 CB 1.081 Z: 8 13.695 2.700 0.470 0.466 0.571 0.429 N 2.363 Z: 7 2.573 1.385 0.474 0.231 0.833 0.333 CB 0.844 Z: 8 5.246 1.535 0.628 0.280 0.714 0.429 CB 1.423 Z: 6 3.885 1.253 0.763 0.286 1.000 0.600 C 1.002 Z: 7 5.875 1.634 0.445 0.601 0.833 0.500 N 1.107 Z: 7 2.223 1.253 0.398 0.241 0.667 0.500 CB 1.048 Z: 7 5.888 1.361 1.435 0.360 0.833 0.333 O 1.012 Z: 12 4.684 1.876 0.543 0.256 0.545 0.182 N 1.182 Z: 8 6.282 1.623 0.851 0.369 0.714 0.429 CB 1.274 7 residues pruned to eliminate duplicates Z: 8 4.601 1.607 0.390 0.366 0.714 0.429 N 1.259 6 residues pruned to eliminate duplicates Z: 7 3.235 1.568 0.286 0.373 0.667 0.500 CB 1.126 Z: 9 2.774 1.538 0.718 0.334 0.750 0.375 CB 0.594 Z: 8 3.037 1.288 0.061 0.573 0.857 0.429 CB 0.913 Z: 8 6.306 1.732 0.235 0.354 0.857 0.429 CB 1.523 6 residues pruned to eliminate duplicates Z: 6 3.650 1.379 0.635 0.348 0.800 0.400 O 1.067 Z: 6 2.479 1.237 0.775 0.329 0.600 0.400 O 1.015 7 1.737 1.666 0.022 0.304 0.500 0.500 O 1.037 ? Z: 9 2.614 1.604 0.063 0.260 0.750 0.625 CB 0.951 Z: 10 3.708 1.719 0.452 0.266 0.556 0.222 CB 1.164 Z: 11 13.476 1.643 1.183 0.598 0.800 0.600 CB 1.352 Z: 6 2.307 1.640 0.804 0.100 0.400 0.200 N 1.453 6 1.850 1.521 -0.030 0.133 0.800 0.400 CB 1.107 ? Using tripeptides from previous cycle as seeds Z: 7 3.673 1.927 0.079 0.250 0.667 0.500 N 1.442 Z: 7 7.148 1.772 0.494 0.578 0.833 0.667 CB 1.226 11 residues pruned to eliminate duplicates Z: 9 6.034 1.665 0.317 0.434 0.750 0.500 N 1.390 9 residues pruned to eliminate duplicates Z: 11 5.588 1.531 0.066 0.354 1.000 0.300 N 1.269 11 residues pruned to eliminate duplicates Z: 6 3.014 1.733 -0.310 0.523 1.000 0.400 CB 1.103 6 residues pruned to eliminate duplicates Z: 10 6.653 1.739 0.073 0.440 0.889 0.333 CB 1.422 10 residues pruned to eliminate duplicates Z: 7 4.439 1.918 0.791 0.322 0.667 0.167 CB 0.963 Z: 9 5.140 1.836 0.657 0.455 0.500 0.375 CB 1.251 8 residues pruned to eliminate duplicates Z: 9 7.128 1.810 0.881 0.460 0.625 0.500 CB 1.234 9 residues pruned to eliminate duplicates Z: 7 2.135 1.475 0.212 0.293 0.667 0.167 CB 0.922 Z: 6 6.426 1.568 0.337 0.800 0.800 0.800 N 1.319 Z: 6 8.951 1.542 0.477 0.853 1.000 0.800 N 1.299 6 residues pruned to eliminate duplicates Z: 9 11.243 1.752 0.497 0.634 1.000 0.500 CB 1.337 15 residues pruned to eliminate duplicates Z: 10 8.381 1.708 0.341 0.669 0.889 0.667 CB 1.174 10 residues pruned to eliminate duplicates Z: 8 6.970 1.745 0.361 0.648 0.857 0.286 CB 1.127 Z: 11 6.969 1.718 0.413 0.505 0.800 0.300 CB 1.129 26 residues pruned to eliminate duplicates Z: 11 7.226 1.784 0.376 0.511 0.800 0.400 CB 1.151 11 residues pruned to eliminate duplicates Z: 8 3.162 1.795 0.305 0.328 0.429 0.143 CB 1.439 8 residues pruned to eliminate duplicates Z: 14 6.354 1.933 0.446 0.309 0.538 0.308 CB 1.449 10 residues pruned to eliminate duplicates Z: 12 6.099 1.827 0.281 0.458 0.636 0.364 CB 1.289 12 residues pruned to eliminate duplicates Z: 6 6.988 2.055 0.431 0.620 0.800 0.400 CB 1.186 Z: 6 8.098 1.951 0.787 0.563 0.800 0.200 CB 1.222 6 residues pruned to eliminate duplicates Z: 6 11.750 2.014 0.558 0.672 1.000 0.200 CB 1.428 6 residues pruned to eliminate duplicates Z: 6 12.894 1.929 0.907 0.567 1.000 0.600 CB 1.468 7 residues pruned to eliminate duplicates Z: 6 12.524 1.954 1.016 0.651 0.800 0.600 O 1.545 6 residues pruned to eliminate duplicates Z: 11 4.672 1.662 0.150 0.322 0.800 0.400 CB 1.176 6 residues pruned to eliminate duplicates Z: 6 2.730 1.298 0.747 0.605 0.800 0.200 CB 0.609 Z: 6 2.415 1.389 0.654 0.644 0.600 0.600 CB 0.684 Z: 8 3.185 1.380 0.581 0.772 0.571 0.286 N 0.759 6 residues pruned to eliminate duplicates Z: 10 7.270 1.714 0.104 0.786 0.889 0.667 CB 1.120 8 residues pruned to eliminate duplicates Z: 11 5.394 1.753 0.232 0.537 0.600 0.500 CB 1.269 10 residues pruned to eliminate duplicates Z: 8 5.962 1.876 0.054 0.516 0.857 0.429 CB 1.309 7 residues pruned to eliminate duplicates Z: 8 6.286 1.890 0.227 0.572 0.714 0.286 CB 1.339 9 residues pruned to eliminate duplicates Z: 8 4.990 1.846 0.467 0.579 0.714 0.571 CB 0.903 8 residues pruned to eliminate duplicates Z: 6 5.480 1.771 0.556 0.733 0.600 0.600 CB 1.203 Z: 7 3.215 1.814 0.820 0.573 0.500 0.167 CB 0.741 6 residues pruned to eliminate duplicates Z: 10 12.979 1.740 0.838 0.833 0.778 0.556 CB 1.305 12 residues pruned to eliminate duplicates Z: 9 7.586 1.590 0.516 0.679 0.875 0.250 CB 1.078 9 residues pruned to eliminate duplicates Z: 11 15.062 1.799 0.763 0.784 0.900 0.300 CB 1.300 12 residues pruned to eliminate duplicates Z: 12 11.822 1.569 0.591 0.802 0.909 0.364 CB 1.206 12 residues pruned to eliminate duplicates 6 1.736 1.779 0.402 0.595 0.200 0.200 N 1.422 ? 7 1.803 1.607 0.513 0.239 0.500 0.167 CB 0.819 ? Z: 12 7.780 1.759 0.261 0.506 0.818 0.182 N 1.284 11 residues pruned to eliminate duplicates Z: 6 4.439 1.664 0.082 0.477 0.800 0.200 N 1.411 Z: 7 8.062 1.639 0.349 0.612 1.000 0.333 N 1.338 6 residues pruned to eliminate duplicates Z: 6 5.162 1.475 0.716 0.670 0.600 0.400 N 1.300 6 residues pruned to eliminate duplicates Z: 6 8.124 1.813 0.931 0.479 0.800 0.200 N 1.325 Z: 6 2.427 1.269 0.590 0.642 0.600 0.600 CB 0.785 5 residues pruned to eliminate duplicates Z: 7 8.420 1.820 0.633 0.726 0.833 0.333 CB 1.132 Z: 6 5.810 1.521 1.200 0.441 0.600 0.600 O 1.375 6 residues pruned to eliminate duplicates Z: 9 8.871 1.753 0.492 0.540 0.875 0.375 CB 1.318 7 residues pruned to eliminate duplicates Z: 8 9.967 1.678 0.616 0.867 0.857 0.286 CB 1.186 8 residues pruned to eliminate duplicates Z: 9 4.810 1.471 0.023 0.538 1.000 0.750 CB 1.088 Z: 6 5.701 1.642 0.526 0.680 0.800 0.600 CB 1.078 10 residues pruned to eliminate duplicates Z: 7 2.955 1.733 0.514 0.188 0.500 0.333 CB 1.337 5 residues pruned to eliminate duplicates Z: 8 3.475 1.707 0.396 0.475 0.571 0.286 CB 0.989 10 residues pruned to eliminate duplicates Z: 7 6.171 1.652 0.137 0.785 0.833 0.667 O 1.253 7 residues pruned to eliminate duplicates Z: 7 7.007 1.720 0.654 0.422 0.833 0.500 O 1.308 Z: 8 5.318 1.682 0.184 0.338 0.857 0.714 CB 1.405 14 residues pruned to eliminate duplicates Z: 7 8.121 1.861 0.384 0.527 0.833 0.500 CB 1.503 Z: 6 7.823 1.903 0.281 0.628 0.800 0.600 CB 1.590 6 residues pruned to eliminate duplicates Z: 7 6.089 1.831 0.206 0.222 1.000 0.167 CB 1.560 6 residues pruned to eliminate duplicates Z: 6 4.928 1.745 0.459 0.539 0.600 0.400 CB 1.388 6 residues pruned to eliminate duplicates Z: 6 7.644 1.570 0.818 0.636 0.800 0.200 CB 1.317 6 residues pruned to eliminate duplicates Z: 6 3.101 1.407 0.322 0.536 0.600 0.400 CB 1.200 6 residues pruned to eliminate duplicates Z: 6 5.799 2.007 1.021 0.240 0.600 0.000 N 1.440 Z: 7 10.568 2.193 0.683 0.553 0.833 0.333 CB 1.332 6 residues pruned to eliminate duplicates Z: 7 4.421 2.152 0.210 0.429 0.500 0.333 CB 1.492 7 residues pruned to eliminate duplicates Z: 7 14.141 2.358 0.509 0.674 1.000 0.667 CB 1.381 13 residues pruned to eliminate duplicates Z: 9 11.890 1.971 0.388 0.623 1.000 0.375 CB 1.368 9 residues pruned to eliminate duplicates Z: 11 3.706 1.855 0.651 0.143 0.500 0.300 CB 1.190 11 residues pruned to eliminate duplicates Z: 11 4.059 2.035 0.566 0.177 0.500 0.200 CB 1.190 11 residues pruned to eliminate duplicates Z: 15 7.100 2.036 0.291 0.188 0.643 0.286 CB 1.632 11 residues pruned to eliminate duplicates Z: 6 9.532 2.359 0.118 0.762 1.000 0.800 CB 1.281 10 residues pruned to eliminate duplicates Z: 7 14.796 2.407 0.389 0.833 0.833 0.833 CB 1.627 8 residues pruned to eliminate duplicates Z: 7 15.280 2.370 0.675 0.804 0.833 0.833 CB 1.446 14 residues pruned to eliminate duplicates Z: 8 13.585 2.579 0.576 0.707 0.857 0.857 CB 1.220 8 residues pruned to eliminate duplicates Z: 13 16.069 2.216 0.499 0.667 0.917 0.917 CB 1.305 14 residues pruned to eliminate duplicates Z: 10 16.349 2.559 0.324 0.769 0.889 0.889 CB 1.426 10 residues pruned to eliminate duplicates Z: 7 2.736 1.628 -0.153 0.326 0.833 0.333 CB 1.176 Z: 10 6.297 1.639 0.263 0.469 1.000 0.444 CB 1.047 13 residues pruned to eliminate duplicates Z: 7 5.030 1.784 0.272 0.536 1.000 0.667 CB 0.874 7 residues pruned to eliminate duplicates Z: 7 2.777 1.706 0.129 0.356 0.667 0.500 CB 1.032 7 residues pruned to eliminate duplicates Z: 6 8.000 1.897 0.198 0.846 1.000 0.600 CB 1.169 6 residues pruned to eliminate duplicates Z: 7 9.388 1.593 0.634 0.591 1.000 0.833 CB 1.350 12 residues pruned to eliminate duplicates 176 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 6 D: 6 E: 11 F: 8 G: 7 H: 6 I: 9 J: 11 K: 11 L: 12 M: 7 N: 9 O: 14 P: 8 Q: 9 R: 10 S: 10 T: 7 CC for partial structure against native data = 12.38 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.586, Connect. = 0.659 for dens.mod. cycle 1 = 0.300, Contrast = 0.668, Connect. = 0.683 for dens.mod. cycle 2 = 0.300, Contrast = 0.688, Connect. = 0.709 for dens.mod. cycle 3 = 0.300, Contrast = 0.672, Connect. = 0.714 for dens.mod. cycle 4 = 0.300, Contrast = 0.662, Connect. = 0.719 for dens.mod. cycle 5 = 0.300, Contrast = 0.657, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.653, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.649, Connect. = 0.729 for dens.mod. cycle 8 = 0.300, Contrast = 0.646, Connect. = 0.731 for dens.mod. cycle 9 = 0.300, Contrast = 0.643, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2008 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 492 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.301 2.075 0.133 0.298 0.600 0.600 C 1.710 B: 7 13.549 2.264 0.740 0.815 0.833 0.833 CB 1.281 C: 6 5.384 2.451 0.196 0.649 0.600 0.400 CB 1.191 D: 10 17.395 2.010 0.679 0.713 0.889 0.778 N 1.594 7 residues pruned to eliminate duplicates E: 8 5.959 1.640 0.748 0.469 0.571 0.571 N 1.418 F: 7 4.269 1.399 0.490 0.649 0.833 0.833 N 0.874 G: 7 3.706 2.111 0.111 0.622 0.667 0.667 CB 0.862 H: 8 2.687 1.915 0.127 0.251 0.714 0.429 CB 0.878 I: 7 4.663 1.802 -0.002 0.471 0.833 0.500 N 1.308 8 residues pruned to eliminate duplicates J: 11 9.527 1.846 0.431 0.672 0.700 0.600 N 1.390 K: 9 7.454 2.004 -0.039 0.629 1.000 0.625 CB 1.212 L: 6 2.683 1.588 0.152 0.291 0.600 0.600 CB 1.381 M: 9 4.608 1.755 0.099 0.611 0.750 0.375 CB 1.014 N: 6 6.510 1.981 0.196 0.610 0.800 0.600 CB 1.384 O: 8 7.263 2.074 0.903 0.489 0.714 0.286 N 0.984 P: 9 5.794 1.685 0.156 0.659 0.875 0.625 CB 1.037 Q: 11 9.601 1.809 0.593 0.664 0.700 0.600 O 1.292 R: 7 2.627 1.841 0.023 0.268 0.500 0.500 CB 1.483 S: 7 4.747 1.705 0.188 0.860 1.000 1.000 CB 0.704 T: 7 5.679 1.817 0.317 0.389 0.667 0.667 O 1.635 U: 7 3.953 1.737 0.283 0.362 0.667 0.500 N 1.260 V: 7 6.271 1.818 0.063 0.548 1.000 0.500 CB 1.264 8 residues pruned to eliminate duplicates W: 7 8.306 1.819 0.750 0.567 0.833 0.667 CB 1.198 X: 9 5.466 1.839 0.281 0.222 0.750 0.500 O 1.514 Y: 6 3.879 1.545 0.287 0.482 0.800 0.600 CB 1.110 Z: 12 6.605 1.724 0.226 0.415 0.818 0.364 O 1.259 Z: 7 3.677 1.721 0.403 0.372 0.667 0.167 CB 1.070 Z: 6 7.135 1.571 0.319 0.689 1.000 0.800 O 1.296 Z: 6 4.529 1.894 -0.125 0.435 0.800 0.200 CB 1.633 Z: 7 3.675 1.763 -0.003 0.316 0.667 0.333 N 1.568 Z: 6 6.640 1.661 0.490 0.547 1.000 0.600 N 1.146 Z: 13 9.474 1.898 0.146 0.437 1.000 0.500 CB 1.342 7 1.663 1.671 0.660 0.116 0.333 0.333 O 1.192 ? Z: 6 6.149 1.997 0.363 0.449 0.800 0.400 N 1.331 Z: 10 3.757 1.962 0.155 0.326 0.556 0.444 CB 1.205 Z: 6 3.056 1.621 0.730 0.278 0.600 0.400 CB 1.044 Z: 7 5.255 2.155 -0.018 0.539 0.667 0.500 CB 1.463 Z: 7 2.364 1.723 0.063 0.514 0.667 0.500 CB 0.780 Z: 8 6.253 1.734 0.237 0.771 0.714 0.429 O 1.213 Z: 8 4.550 1.383 0.312 0.714 0.857 0.714 CB 0.911 8 residues pruned to eliminate duplicates Z: 6 3.197 1.365 0.235 0.814 0.800 0.800 CB 0.807 Z: 9 5.203 1.733 0.483 0.257 0.625 0.375 N 1.512 Z: 8 9.766 1.694 0.693 0.630 0.857 0.571 CB 1.329 7 residues pruned to eliminate duplicates Z: 12 4.664 1.878 0.031 0.326 0.727 0.455 CB 1.209 28 residues pruned to eliminate duplicates Z: 7 4.105 1.813 0.158 0.285 0.667 0.500 CB 1.526 7 1.945 1.257 0.604 0.226 0.667 0.333 CB 0.814 ? 6 1.689 1.831 0.010 0.315 0.400 0.400 CB 1.252 ? Z: 7 3.635 1.528 0.170 0.364 0.667 0.667 O 1.442 Z: 6 2.719 1.743 0.316 0.331 0.600 0.400 CB 1.063 Z: 10 4.930 1.936 0.811 0.232 0.556 0.333 CB 1.153 Z: 9 3.242 1.695 0.144 0.234 0.625 0.375 CB 1.289 Z: 8 5.858 1.694 -0.001 0.495 1.000 0.571 CB 1.316 Z: 11 4.034 1.621 0.502 0.281 0.600 0.400 CB 1.118 Z: 6 4.318 1.988 0.381 0.349 0.600 0.400 CB 1.382 Z: 11 7.175 1.781 0.668 0.243 0.800 0.400 N 1.286 Z: 8 3.815 1.804 0.231 0.333 0.571 0.286 CB 1.364 Z: 7 4.934 1.602 0.362 0.236 1.000 0.667 O 1.253 Z: 6 4.090 1.865 -0.168 0.458 0.800 0.400 O 1.538 Z: 7 3.227 1.452 0.501 0.335 0.833 0.333 CB 0.868 Z: 7 4.307 1.855 0.108 0.316 0.667 0.333 O 1.573 Z: 7 2.559 1.515 0.559 0.238 0.667 0.500 N 0.899 Z: 8 2.635 1.559 -0.097 0.311 0.714 0.429 O 1.221 Z: 8 2.897 1.474 0.108 0.341 0.714 0.429 CB 1.115 Z: 7 3.675 1.720 -0.021 0.422 0.833 0.667 O 1.159 Z: 6 2.816 1.423 0.255 0.348 0.800 0.400 N 1.039 7 1.883 1.176 0.195 0.409 0.667 0.667 N 0.903 ? 6 1.473 1.357 -0.117 0.276 0.800 0.200 CB 0.886 ? Z: 6 5.373 1.742 -0.129 0.707 1.000 0.800 O 1.313 Z: 10 3.872 1.681 0.250 0.276 0.667 0.667 CB 1.186 Z: 6 3.247 1.348 0.672 0.240 0.800 0.800 N 1.089 Z: 6 2.455 1.718 0.474 0.378 0.600 0.200 CB 0.822 Z: 6 2.803 1.231 0.172 0.570 0.800 0.400 N 1.015 Z: 10 4.991 1.767 0.628 0.245 0.667 0.222 CB 1.164 10 residues pruned to eliminate duplicates Z: 13 3.366 1.558 0.221 0.306 0.583 0.250 CB 1.085 12 residues pruned to eliminate duplicates Z: 6 6.344 1.819 0.762 0.700 1.000 0.600 CB 0.738 6 residues pruned to eliminate duplicates 6 1.326 1.178 0.735 0.471 0.600 0.200 CB 0.498 ? Z: 8 5.034 1.977 0.283 0.409 0.714 0.286 N 1.156 Z: 6 5.694 1.314 0.999 0.538 1.000 0.800 O 0.934 Z: 7 5.705 1.876 0.322 0.404 0.667 0.167 N 1.559 7 0.964 1.755 0.588 0.083 0.167 0.167 N 1.454 ? Z: 12 5.249 1.665 0.275 0.252 0.909 0.273 CB 1.090 Z: 7 2.535 1.288 -0.026 0.389 1.000 0.833 CB 0.928 Z: 7 5.973 1.653 0.295 0.547 0.833 0.667 CB 1.306 Z: 7 2.800 1.105 0.572 0.521 0.833 0.667 O 0.774 Z: 8 2.607 1.755 0.280 0.106 0.571 0.429 CB 1.266 7 1.734 1.522 0.336 0.238 0.500 0.167 O 0.944 ? Z: 11 2.622 1.497 0.256 0.160 0.600 0.300 N 1.113 6 1.852 1.368 0.179 0.329 0.600 0.400 O 1.032 ? Z: 8 2.297 1.759 -0.077 0.371 0.714 0.429 CB 0.860 Z: 7 3.054 1.626 0.026 0.494 0.667 0.500 CB 1.128 Z: 6 2.854 1.245 0.551 0.621 0.600 0.600 O 0.983 Using tripeptides from previous cycle as seeds Z: 9 2.963 1.820 0.310 0.185 0.625 0.500 CB 1.026 Z: 6 2.466 1.416 0.128 0.499 0.800 0.800 O 0.864 6 residues pruned to eliminate duplicates 6 1.802 1.604 0.143 0.100 0.600 0.600 N 1.220 ? Z: 10 4.381 1.745 0.373 0.162 0.667 0.444 N 1.382 10 residues pruned to eliminate duplicates Z: 10 2.821 1.750 0.394 0.169 0.444 0.333 N 1.297 10 residues pruned to eliminate duplicates Z: 6 2.913 1.865 -0.041 0.377 0.600 0.400 CB 1.385 6 residues pruned to eliminate duplicates Z: 6 2.250 1.292 -0.003 0.427 0.800 0.400 O 1.053 5 residues pruned to eliminate duplicates Z: 7 3.572 1.539 0.052 0.434 0.833 0.500 CB 1.157 Z: 6 3.772 1.849 -0.162 0.344 0.800 0.400 CB 1.612 Z: 6 2.740 1.390 0.602 0.315 0.600 0.600 N 1.126 Z: 9 6.213 1.843 0.579 0.467 0.625 0.250 CB 1.249 6 residues pruned to eliminate duplicates Z: 7 6.711 1.842 0.747 0.392 0.667 0.333 CB 1.432 Z: 6 3.172 1.733 0.034 0.247 0.800 0.400 CB 1.324 Z: 6 2.835 1.692 0.188 0.208 0.800 0.200 CB 1.113 6 residues pruned to eliminate duplicates Z: 7 6.899 1.754 0.439 0.484 0.833 0.333 N 1.361 Z: 8 3.964 1.450 0.387 0.604 0.857 0.286 CB 0.787 Z: 10 6.036 1.868 0.546 0.336 0.556 0.111 CB 1.500 10 residues pruned to eliminate duplicates Z: 13 8.660 1.891 0.497 0.371 0.667 0.250 CB 1.520 17 residues pruned to eliminate duplicates Z: 6 3.288 1.845 0.209 0.455 0.600 0.200 CB 1.150 6 residues pruned to eliminate duplicates Z: 8 3.399 1.869 -0.194 0.298 0.714 0.429 CB 1.496 8 residues pruned to eliminate duplicates Z: 15 2.930 1.588 -0.013 0.277 0.643 0.214 CB 1.000 8 1.941 1.834 -0.165 0.172 0.571 0.286 CB 1.247 ? Z: 6 2.738 2.087 0.078 0.437 0.400 0.000 CB 1.452 Z: 6 4.298 1.561 0.399 0.304 0.800 0.400 N 1.368 6 residues pruned to eliminate duplicates Z: 10 9.236 1.789 0.188 0.889 1.000 0.667 CB 1.043 10 residues pruned to eliminate duplicates Z: 13 2.874 1.798 0.610 0.134 0.333 0.167 N 1.356 Z: 9 12.187 1.951 0.253 0.837 1.000 0.625 CB 1.318 23 residues pruned to eliminate duplicates Z: 11 12.270 1.848 0.149 0.826 1.000 0.600 O 1.379 10 residues pruned to eliminate duplicates Z: 11 13.585 1.820 0.414 0.750 0.900 0.700 N 1.483 11 residues pruned to eliminate duplicates Z: 10 10.991 2.001 0.418 0.586 0.778 0.222 CB 1.529 10 residues pruned to eliminate duplicates Z: 12 11.253 1.897 0.561 0.679 0.818 0.636 CB 1.188 11 residues pruned to eliminate duplicates Z: 11 10.515 1.807 0.521 0.624 0.800 0.800 CB 1.345 11 residues pruned to eliminate duplicates Z: 6 4.146 1.960 0.331 0.312 0.600 0.200 CB 1.458 6 residues pruned to eliminate duplicates Z: 7 4.560 1.974 0.335 0.336 0.667 0.333 CB 1.268 7 residues pruned to eliminate duplicates Z: 11 8.865 1.943 0.298 0.493 0.700 0.200 N 1.599 10 residues pruned to eliminate duplicates Z: 10 9.842 1.839 0.528 0.710 0.778 0.444 CB 1.241 10 residues pruned to eliminate duplicates Z: 10 11.007 1.907 0.484 0.601 0.778 0.333 CB 1.515 10 residues pruned to eliminate duplicates Z: 11 7.475 1.758 0.429 0.795 0.900 0.300 CB 0.807 11 residues pruned to eliminate duplicates Z: 12 7.270 1.882 0.190 0.523 0.727 0.455 CB 1.316 12 residues pruned to eliminate duplicates Z: 10 7.204 1.896 0.525 0.713 0.556 0.333 CB 1.233 10 residues pruned to eliminate duplicates Z: 9 5.215 1.776 0.525 0.320 0.750 0.125 CB 1.108 Z: 7 2.379 1.441 0.651 0.349 0.667 0.167 CB 0.721 Z: 7 7.536 1.635 0.494 0.451 1.000 0.333 CB 1.324 7 residues pruned to eliminate duplicates Z: 7 6.081 1.311 0.768 0.824 0.833 0.500 O 0.970 6 residues pruned to eliminate duplicates Z: 7 6.256 1.560 0.962 0.681 0.500 0.167 N 1.413 7 residues pruned to eliminate duplicates Z: 8 3.617 1.458 0.629 0.698 0.714 0.571 O 0.673 Z: 8 10.742 1.708 0.952 0.680 0.857 0.429 CB 1.204 6 residues pruned to eliminate duplicates Z: 7 10.211 1.762 0.529 0.704 1.000 0.333 CB 1.286 7 residues pruned to eliminate duplicates Z: 8 7.139 1.847 0.194 0.481 0.857 0.286 O 1.455 Z: 6 5.013 1.873 -0.152 0.470 1.000 0.800 CB 1.454 6 residues pruned to eliminate duplicates Z: 8 4.410 1.737 -0.260 0.448 1.000 0.857 CB 1.369 7 residues pruned to eliminate duplicates Z: 6 8.442 1.718 0.514 0.685 1.000 0.200 O 1.225 6 residues pruned to eliminate duplicates Z: 7 4.356 1.767 -0.063 0.424 1.000 0.500 CB 1.162 7 residues pruned to eliminate duplicates Z: 9 7.556 1.712 0.282 0.550 0.875 0.625 CB 1.325 9 residues pruned to eliminate duplicates Z: 11 5.236 1.704 0.179 0.407 0.700 0.400 CB 1.298 11 residues pruned to eliminate duplicates Z: 8 5.152 1.699 0.198 0.497 0.714 0.429 O 1.344 Z: 11 7.714 1.600 0.326 0.500 0.900 0.300 CB 1.278 8 residues pruned to eliminate duplicates Z: 9 10.801 1.772 0.517 0.718 0.875 0.750 CB 1.333 11 residues pruned to eliminate duplicates Z: 6 9.666 1.932 0.404 0.753 0.800 0.600 CB 1.590 6 residues pruned to eliminate duplicates Z: 8 10.452 1.809 0.581 0.764 0.857 0.571 CB 1.275 6 residues pruned to eliminate duplicates Z: 8 9.245 1.796 0.643 0.496 0.857 0.286 CB 1.386 8 residues pruned to eliminate duplicates Z: 8 6.658 1.768 0.549 0.411 0.714 0.429 CB 1.411 8 residues pruned to eliminate duplicates Z: 8 4.783 1.663 0.517 0.342 0.714 0.429 CB 1.191 8 residues pruned to eliminate duplicates 6 1.117 1.420 -0.134 0.195 0.800 0.600 CB 0.731 ? Z: 8 12.294 2.263 0.376 0.549 0.857 0.286 CB 1.659 Z: 8 11.154 2.251 0.401 0.619 0.857 0.429 CB 1.394 8 residues pruned to eliminate duplicates Z: 8 15.214 2.334 0.430 0.471 1.000 0.429 CB 1.774 8 residues pruned to eliminate duplicates Z: 12 7.606 1.852 0.440 0.278 0.727 0.273 O 1.520 6 residues pruned to eliminate duplicates Z: 9 9.946 1.891 0.262 0.641 0.875 0.625 O 1.476 9 residues pruned to eliminate duplicates Z: 9 9.523 2.113 0.422 0.530 0.875 0.375 CB 1.243 9 residues pruned to eliminate duplicates Z: 7 7.829 2.077 1.039 0.264 0.667 0.167 CB 1.482 7 residues pruned to eliminate duplicates Z: 10 10.358 2.371 0.232 0.318 0.778 0.333 N 1.856 Z: 7 14.031 2.291 1.559 0.451 0.833 0.667 N 1.232 17 residues pruned to eliminate duplicates Z: 11 9.320 2.276 0.230 0.316 0.800 0.200 CB 1.612 11 residues pruned to eliminate duplicates Z: 7 15.725 2.367 0.514 0.787 0.833 0.500 CB 1.670 7 residues pruned to eliminate duplicates Z: 9 20.954 2.483 0.868 0.694 0.875 0.750 CB 1.529 8 residues pruned to eliminate duplicates Z: 8 18.381 2.428 0.632 0.812 1.000 0.857 CB 1.336 8 residues pruned to eliminate duplicates Z: 9 16.537 2.485 0.258 0.734 1.000 0.750 CB 1.516 9 residues pruned to eliminate duplicates Z: 8 3.502 1.637 0.124 0.241 0.857 0.429 CB 1.133 Z: 9 5.259 1.705 0.082 0.366 1.000 0.625 CB 1.163 22 residues pruned to eliminate duplicates Z: 12 9.109 1.663 0.364 0.558 1.000 0.636 CB 1.145 10 residues pruned to eliminate duplicates Z: 11 6.333 1.759 0.147 0.430 0.900 0.200 CB 1.186 11 residues pruned to eliminate duplicates Z: 17 7.258 1.774 0.376 0.335 0.688 0.250 CB 1.296 12 residues pruned to eliminate duplicates Z: 7 6.360 1.797 0.228 0.739 0.833 0.667 CB 1.140 7 residues pruned to eliminate duplicates Z: 10 7.086 1.802 0.079 0.535 0.889 0.222 CB 1.320 10 residues pruned to eliminate duplicates Z: 8 6.928 1.934 -0.081 0.644 0.857 0.571 CB 1.503 8 residues pruned to eliminate duplicates Z: 9 5.592 1.485 0.477 0.368 0.875 0.500 CB 1.187 Z: 6 12.401 1.672 0.660 0.792 1.000 1.000 N 1.547 8 residues pruned to eliminate duplicates 198 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 9 D: 12 E: 6 F: 6 G: 6 H: 6 I: 7 J: 9 K: 6 L: 7 M: 12 N: 11 O: 8 P: 10 Q: 14 R: 8 S: 14 T: 10 U: 13 V: 11 CC for partial structure against native data = 14.12 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.603, Connect. = 0.659 for dens.mod. cycle 1 = 0.300, Contrast = 0.690, Connect. = 0.682 for dens.mod. cycle 2 = 0.300, Contrast = 0.711, Connect. = 0.709 for dens.mod. cycle 3 = 0.300, Contrast = 0.690, Connect. = 0.715 for dens.mod. cycle 4 = 0.300, Contrast = 0.678, Connect. = 0.719 for dens.mod. cycle 5 = 0.300, Contrast = 0.672, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.666, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.663, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.658, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.656, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1987 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 506 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 4.208 1.815 0.195 0.271 0.636 0.273 CB 1.192 B: 9 8.903 2.122 0.241 0.782 0.875 0.750 CB 1.065 C: 8 6.707 1.680 1.019 0.743 0.714 0.714 CB 0.842 7 1.990 1.693 0.156 0.279 0.500 0.333 CB 1.066 ? D: 7 4.515 1.258 0.745 0.735 0.833 0.833 CB 0.816 E: 7 8.552 1.792 0.066 0.808 1.000 0.667 CB 1.398 F: 6 4.546 1.770 0.286 0.291 0.800 0.800 N 1.411 G: 8 8.465 1.771 0.200 0.766 1.000 0.571 O 1.188 H: 7 2.883 1.794 0.169 0.382 0.500 0.500 CB 1.272 I: 6 2.504 1.569 0.449 0.580 0.800 0.400 CB 0.570 6 1.217 1.775 -0.185 0.337 0.600 0.400 CB 0.750 ? J: 7 3.906 1.468 0.223 0.424 0.833 0.333 N 1.153 K: 9 5.997 1.716 0.328 0.279 0.875 0.500 CB 1.366 L: 6 7.539 1.905 0.520 0.506 0.800 0.600 CB 1.447 M: 6 4.453 1.685 0.274 0.332 0.800 0.600 O 1.393 N: 7 4.381 1.700 0.112 0.250 0.833 0.333 O 1.515 O: 8 2.753 2.203 -0.356 0.211 0.714 0.571 CB 1.444 P: 6 4.588 1.651 0.578 0.606 0.600 0.600 CB 1.187 Q: 6 6.932 1.869 0.284 0.637 1.000 0.600 CB 1.136 R: 6 3.749 1.923 0.226 0.310 0.800 0.400 CB 1.097 S: 11 8.681 1.758 0.281 0.536 0.800 0.500 O 1.470 T: 6 3.760 1.583 0.196 0.371 0.800 0.600 O 1.275 U: 9 7.800 1.768 0.444 0.498 0.875 0.500 N 1.236 V: 8 8.628 1.866 0.149 0.694 0.857 0.571 O 1.487 8 residues pruned to eliminate duplicates W: 6 6.779 1.817 0.283 0.591 0.800 0.800 O 1.490 X: 6 3.593 1.422 0.834 0.653 0.600 0.400 CB 0.891 Y: 9 9.668 1.745 0.661 0.578 0.875 0.375 CB 1.250 Z: 8 5.072 1.395 0.931 0.360 0.857 0.429 CB 0.965 Z: 9 6.596 1.834 0.413 0.434 0.750 0.375 CB 1.285 9 residues pruned to eliminate duplicates Z: 6 6.450 1.899 0.469 0.299 0.800 0.600 CB 1.617 Z: 6 4.189 1.557 0.335 0.414 0.800 0.600 N 1.233 Z: 7 4.088 1.802 0.043 0.409 1.000 0.667 CB 0.977 Z: 7 4.219 1.862 0.267 0.385 0.667 0.333 CB 1.237 Z: 7 3.811 1.689 -0.160 0.566 1.000 0.500 CB 1.028 Z: 8 4.763 1.645 0.008 0.585 1.000 0.571 CB 1.001 Z: 9 3.128 1.796 0.184 0.238 0.625 0.125 CB 1.128 Z: 9 4.150 1.566 -0.097 0.302 1.000 0.500 N 1.294 7 1.825 1.441 0.162 0.300 0.833 0.667 CB 0.668 ? Z: 8 4.016 1.627 0.160 0.396 0.714 0.429 CB 1.257 Z: 8 4.394 1.801 0.387 0.332 0.571 0.429 O 1.399 Z: 8 5.797 1.718 0.546 0.271 0.857 0.429 CB 1.249 Z: 6 6.385 1.583 0.732 0.531 0.800 0.600 CB 1.263 Z: 9 3.916 1.850 0.121 0.150 0.750 0.250 CB 1.370 Z: 7 2.174 1.382 0.102 0.363 0.667 0.333 CB 1.012 Z: 7 2.607 1.878 0.304 0.326 0.500 0.333 CB 1.052 Z: 6 2.478 1.530 0.314 0.657 0.800 0.800 CB 0.596 Z: 9 3.832 1.469 0.138 0.380 0.750 0.625 N 1.229 Z: 6 3.442 1.591 -0.164 0.429 1.000 0.400 O 1.245 6 1.989 1.408 0.293 0.309 0.600 0.400 CB 1.006 ? 7 1.665 1.404 0.554 0.083 0.500 0.167 CB 1.068 ? Z: 7 7.313 1.522 0.403 0.802 1.000 0.667 O 1.074 Z: 9 7.084 1.292 0.777 0.551 0.875 0.625 CA 1.186 Z: 7 2.363 1.244 0.235 0.392 0.833 0.500 CB 0.845 7 1.896 1.501 0.439 0.110 0.500 0.500 O 1.175 ? Z: 13 4.529 1.576 0.373 0.259 0.750 0.250 CB 1.062 Z: 8 2.668 1.969 -0.121 0.288 0.571 0.429 CB 1.293 Z: 8 6.786 1.610 0.609 0.390 0.857 0.429 N 1.298 Z: 11 4.683 1.585 0.423 0.266 0.700 0.100 CB 1.226 Z: 7 5.145 1.468 0.299 0.695 0.833 0.500 CB 1.106 Z: 9 3.972 1.643 0.069 0.379 0.625 0.375 CB 1.456 7 1.531 1.010 0.324 0.321 1.000 0.500 O 0.569 ? Z: 6 2.472 1.467 0.051 0.308 0.800 0.600 CB 1.110 Z: 9 5.115 1.556 0.467 0.284 0.750 0.375 O 1.347 Z: 12 5.323 1.574 0.518 0.315 0.727 0.545 N 1.133 Z: 10 2.227 1.678 0.458 0.319 0.444 0.222 CB 0.834 7 1.221 1.657 0.515 0.083 0.333 0.167 N 1.022 ? Z: 7 4.086 1.633 0.595 0.349 0.500 0.333 N 1.508 8 1.865 1.291 0.472 0.260 0.571 0.571 O 0.853 ? Z: 6 3.017 1.144 0.603 0.419 0.800 0.600 CB 1.001 Z: 9 7.972 1.649 0.548 0.438 0.875 0.375 O 1.345 Z: 9 7.204 1.810 0.468 0.282 0.750 0.375 CA 1.635 6 1.704 1.407 0.763 0.304 0.400 0.400 CB 0.956 ? Using tripeptides from previous cycle as seeds Z: 9 4.696 1.780 0.157 0.350 0.750 0.250 N 1.264 7 residues pruned to eliminate duplicates Z: 7 4.639 1.836 0.253 0.461 0.667 0.333 N 1.285 7 residues pruned to eliminate duplicates Z: 10 4.724 1.786 0.519 0.213 0.556 0.444 CB 1.466 9 residues pruned to eliminate duplicates Z: 8 9.212 1.639 0.584 0.688 0.857 0.286 N 1.317 10 residues pruned to eliminate duplicates Z: 6 6.084 1.622 0.676 0.564 0.800 0.400 N 1.176 6 residues pruned to eliminate duplicates Z: 8 2.807 1.743 0.105 0.190 0.571 0.286 CB 1.397 Z: 6 2.491 1.460 0.587 0.200 0.600 0.200 CB 1.145 Z: 7 6.521 1.767 0.319 0.556 0.833 0.500 CB 1.298 Z: 7 8.952 1.745 0.720 0.620 0.833 0.667 CB 1.305 7 residues pruned to eliminate duplicates Z: 6 6.520 1.532 0.453 0.678 0.800 0.800 O 1.389 6 residues pruned to eliminate duplicates Z: 6 3.614 1.683 0.827 0.294 0.600 0.400 CB 1.103 Z: 6 3.539 1.350 0.279 0.478 0.800 0.800 N 1.172 Z: 8 2.090 1.896 0.231 0.242 0.429 0.286 CB 1.064 4 residues pruned to eliminate duplicates Z: 9 5.375 2.030 0.230 0.437 0.625 0.375 CB 1.300 10 residues pruned to eliminate duplicates Z: 8 3.932 1.630 0.319 0.483 0.714 0.143 CB 0.984 6 residues pruned to eliminate duplicates Z: 8 3.445 1.452 0.335 0.440 0.714 0.429 CB 1.000 Z: 6 3.183 1.607 0.047 0.468 0.800 0.400 O 1.093 6 residues pruned to eliminate duplicates Z: 6 3.343 1.781 0.153 0.187 0.800 0.400 CB 1.325 6 residues pruned to eliminate duplicates Z: 8 3.462 1.572 0.227 0.467 0.571 0.286 CB 1.228 Z: 8 4.698 1.560 0.372 0.499 0.714 0.714 N 1.162 8 residues pruned to eliminate duplicates Z: 9 15.100 1.882 0.725 0.769 1.000 0.500 CB 1.296 9 residues pruned to eliminate duplicates Z: 10 10.877 1.761 0.824 0.737 0.889 0.333 CB 1.027 10 residues pruned to eliminate duplicates Z: 7 4.070 1.919 1.191 0.512 0.333 0.000 N 1.172 7 residues pruned to eliminate duplicates Z: 9 6.333 2.068 0.354 0.470 0.625 0.250 CB 1.318 9 residues pruned to eliminate duplicates Z: 7 6.370 1.995 0.376 0.473 0.667 0.167 N 1.459 7 residues pruned to eliminate duplicates Z: 6 4.604 2.005 0.291 0.412 0.800 0.200 CB 1.089 Z: 11 12.845 1.826 0.495 0.738 0.900 0.500 CB 1.335 6 residues pruned to eliminate duplicates Z: 10 7.723 1.759 0.487 0.752 0.667 0.556 CB 1.179 10 residues pruned to eliminate duplicates Z: 10 15.662 1.864 0.943 0.762 0.889 0.444 N 1.285 9 residues pruned to eliminate duplicates Z: 11 14.846 1.760 0.847 0.737 0.800 0.700 N 1.459 12 residues pruned to eliminate duplicates Z: 11 7.723 1.587 0.559 0.539 0.800 0.600 O 1.188 Z: 6 5.701 1.897 0.631 0.461 0.800 0.600 CB 1.072 7 residues pruned to eliminate duplicates Z: 7 5.933 1.734 0.600 0.676 0.833 0.500 CB 0.891 Z: 8 6.932 1.666 0.745 0.581 0.714 0.286 CB 1.167 12 residues pruned to eliminate duplicates Z: 9 9.247 1.707 0.426 0.644 0.875 0.125 CB 1.342 8 residues pruned to eliminate duplicates 8 1.800 1.589 -0.207 0.480 0.571 0.143 CB 0.965 ? Z: 6 5.534 1.719 0.376 0.451 1.000 0.400 CB 1.100 Z: 7 5.348 1.082 0.736 0.869 1.000 0.500 O 0.849 4 residues pruned to eliminate duplicates Z: 6 3.563 1.185 0.613 0.596 0.800 0.400 CB 0.951 5 residues pruned to eliminate duplicates Z: 9 5.488 1.381 0.565 0.796 0.750 0.625 N 0.923 9 residues pruned to eliminate duplicates Z: 7 3.988 1.407 1.039 0.417 0.500 0.000 O 1.237 7 residues pruned to eliminate duplicates Z: 10 5.263 1.454 0.893 0.340 0.778 0.000 N 0.975 Z: 7 6.223 1.684 0.359 0.652 0.833 0.667 CB 1.156 7 residues pruned to eliminate duplicates Z: 8 4.787 1.694 0.724 0.398 0.571 0.429 CB 1.207 Z: 8 10.781 1.655 0.632 0.710 1.000 0.429 CB 1.246 7 residues pruned to eliminate duplicates Z: 7 2.678 1.696 0.407 0.595 0.333 0.167 O 1.255 7 residues pruned to eliminate duplicates Z: 8 6.736 1.887 0.428 0.288 0.714 0.286 N 1.680 8 residues pruned to eliminate duplicates Z: 7 6.411 1.794 0.573 0.338 0.667 0.333 O 1.659 7 residues pruned to eliminate duplicates Z: 12 5.669 1.866 -0.005 0.305 0.818 0.273 CB 1.399 Z: 7 4.260 1.682 -0.097 0.563 1.000 0.833 CB 1.077 7 residues pruned to eliminate duplicates Z: 7 6.619 1.924 0.057 0.465 1.000 0.333 CB 1.376 9 residues pruned to eliminate duplicates Z: 6 2.472 1.777 -0.054 0.151 0.800 0.000 CB 1.262 6 residues pruned to eliminate duplicates Z: 10 3.786 1.922 -0.086 0.254 0.778 0.556 CB 1.225 10 residues pruned to eliminate duplicates Z: 7 4.204 1.992 -0.269 0.404 0.833 0.667 CB 1.565 7 residues pruned to eliminate duplicates Z: 6 7.430 1.869 0.505 0.538 0.800 0.600 O 1.422 6 residues pruned to eliminate duplicates Z: 6 6.715 1.614 0.846 0.700 0.800 0.800 CB 1.049 5 residues pruned to eliminate duplicates Z: 8 5.859 1.390 0.745 0.642 0.857 0.571 CB 0.933 8 residues pruned to eliminate duplicates Z: 11 4.996 1.546 0.679 0.256 0.800 0.600 CB 1.006 8 residues pruned to eliminate duplicates Z: 7 18.232 2.188 0.950 0.657 1.000 0.333 CB 1.508 Z: 8 11.957 2.085 0.487 0.681 0.857 0.429 CB 1.440 8 residues pruned to eliminate duplicates Z: 8 3.480 1.992 0.366 0.251 0.429 0.143 O 1.501 8 residues pruned to eliminate duplicates Z: 8 3.502 2.027 0.270 0.264 0.429 0.000 CB 1.571 7 residues pruned to eliminate duplicates Z: 7 9.275 2.207 0.209 0.717 0.833 0.667 CB 1.400 7 residues pruned to eliminate duplicates Z: 12 3.109 1.642 0.381 0.045 0.545 0.364 CB 1.390 Z: 7 12.923 2.168 0.331 0.786 1.000 0.833 CB 1.421 Z: 8 18.313 2.554 0.334 0.720 1.000 0.429 CB 1.666 7 residues pruned to eliminate duplicates Z: 7 11.724 2.239 0.613 0.636 0.833 0.333 CB 1.401 7 residues pruned to eliminate duplicates Z: 10 12.053 2.033 0.998 0.623 0.778 0.556 CB 1.133 10 residues pruned to eliminate duplicates Z: 11 12.223 2.260 0.514 0.509 0.800 0.600 CB 1.399 10 residues pruned to eliminate duplicates Z: 10 16.253 2.280 0.502 0.753 0.889 0.778 CB 1.420 10 residues pruned to eliminate duplicates Z: 7 15.127 2.476 0.466 0.424 0.833 0.667 O 2.209 Z: 7 3.862 1.736 0.167 0.313 0.667 0.333 O 1.436 Z: 7 3.556 1.434 0.349 0.374 0.833 0.500 CB 1.030 Z: 6 3.233 1.594 0.425 0.489 0.600 0.200 CB 1.073 Z: 6 3.612 1.500 0.759 0.163 0.800 0.400 CB 1.154 6 residues pruned to eliminate duplicates Z: 10 6.048 1.430 0.436 0.538 0.778 0.444 O 1.217 Z: 10 8.934 1.671 0.322 0.671 1.000 0.667 CB 1.151 10 residues pruned to eliminate duplicates Z: 6 6.761 1.670 0.195 0.650 1.000 0.800 CB 1.317 Z: 8 6.159 1.403 0.519 0.608 0.857 0.714 N 1.151 Z: 7 4.012 1.534 0.115 0.544 0.833 0.667 CB 1.100 13 residues pruned to eliminate duplicates Z: 7 2.233 1.417 0.363 0.297 0.500 0.167 CB 1.185 202 residues left after pruning, divided into chains as follows: A: 11 B: 8 C: 9 D: 9 E: 6 F: 8 G: 7 H: 11 I: 8 J: 8 K: 11 L: 14 M: 9 N: 9 O: 10 P: 10 Q: 8 R: 9 S: 8 T: 12 U: 17 CC for partial structure against native data = 12.87 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.558, Connect. = 0.657 for dens.mod. cycle 1 = 0.300, Contrast = 0.640, Connect. = 0.673 for dens.mod. cycle 2 = 0.300, Contrast = 0.668, Connect. = 0.702 for dens.mod. cycle 3 = 0.300, Contrast = 0.657, Connect. = 0.710 for dens.mod. cycle 4 = 0.300, Contrast = 0.651, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.648, Connect. = 0.720 for dens.mod. cycle 6 = 0.300, Contrast = 0.646, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.643, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.642, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.640, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2050 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 529 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 10.844 2.139 0.962 0.702 0.889 0.778 CB 0.806 B: 9 6.043 2.140 0.414 0.213 0.625 0.375 CB 1.584 C: 7 7.854 2.256 0.496 0.395 0.667 0.333 N 1.592 D: 6 5.829 1.825 0.507 0.299 0.800 0.600 CB 1.483 6 residues pruned to eliminate duplicates E: 6 4.341 1.306 0.839 0.752 0.800 0.200 O 0.807 6 1.518 1.981 0.207 0.211 0.400 0.000 CB 0.998 ? F: 7 7.669 1.805 0.609 0.422 1.000 0.333 CB 1.169 G: 6 9.291 2.053 0.164 0.657 1.000 0.400 CB 1.503 H: 7 6.563 2.242 0.373 0.299 0.667 0.667 O 1.634 I: 9 6.997 1.816 0.310 0.265 0.875 0.125 CB 1.554 J: 6 7.380 1.792 0.746 0.845 1.000 0.800 CB 0.784 K: 6 3.931 2.059 -0.322 0.368 0.800 0.400 O 1.814 6 residues pruned to eliminate duplicates L: 8 3.701 1.882 -0.323 0.415 0.857 0.714 CB 1.401 M: 8 5.193 1.654 0.107 0.434 0.857 0.571 O 1.338 N: 6 7.270 2.126 -0.032 0.684 1.000 0.800 O 1.334 O: 10 7.067 1.852 0.417 0.271 0.778 0.333 CB 1.497 P: 6 5.917 1.501 0.887 0.600 0.800 0.400 N 1.061 Q: 6 5.357 1.575 0.153 0.760 1.000 0.800 O 1.048 R: 8 6.497 2.021 0.161 0.535 0.571 0.571 O 1.769 S: 6 6.272 1.931 0.599 0.434 0.600 0.200 CB 1.622 T: 7 3.052 1.652 0.389 0.370 1.000 0.667 CB 0.624 U: 6 12.056 1.890 0.502 0.865 1.000 1.000 CB 1.391 V: 7 6.095 1.727 0.086 0.680 1.000 0.333 O 1.126 W: 6 4.447 1.900 0.037 0.266 0.800 0.400 N 1.648 X: 7 4.825 1.780 0.221 0.461 0.667 0.333 CB 1.415 7 residues pruned to eliminate duplicates Y: 7 4.051 1.127 0.797 0.560 0.833 0.500 O 0.925 Z: 6 4.464 1.735 0.776 0.260 0.600 0.200 O 1.420 7 1.958 1.425 0.539 0.247 0.500 0.333 CB 0.975 ? Z: 8 2.814 1.425 0.492 0.315 0.571 0.429 N 1.074 Z: 6 3.315 1.521 0.467 0.831 0.800 0.800 CB 0.624 Z: 15 4.510 1.572 0.345 0.219 0.714 0.286 CB 1.110 Z: 8 3.011 1.862 0.298 0.214 0.429 0.286 O 1.539 Z: 8 4.812 1.704 0.575 0.251 0.571 0.429 O 1.578 Z: 9 5.422 1.554 0.150 0.518 0.750 0.625 O 1.405 Z: 8 6.314 1.757 0.355 0.462 0.714 0.429 CB 1.459 Z: 8 4.200 1.540 0.603 0.595 0.571 0.571 CB 1.028 Z: 6 2.960 1.496 0.155 0.637 1.000 0.200 CB 0.673 Z: 7 4.390 1.552 0.178 0.398 0.833 0.333 O 1.310 Z: 9 3.729 1.647 0.138 0.285 0.625 0.375 N 1.434 Z: 8 6.936 1.849 0.282 0.434 1.000 0.429 CB 1.184 Z: 7 5.919 1.758 0.222 0.416 0.833 0.833 O 1.474 Z: 8 7.545 2.137 0.567 0.239 0.714 0.571 CB 1.613 Z: 7 2.581 1.664 0.011 0.375 0.667 0.333 CB 1.074 Z: 6 5.367 1.714 0.612 0.319 0.800 0.200 N 1.326 6 residues pruned to eliminate duplicates Z: 6 2.659 1.766 -0.331 0.655 0.800 0.800 O 1.089 6 residues pruned to eliminate duplicates Z: 6 3.345 1.605 0.297 0.297 0.800 0.400 O 1.127 Z: 7 3.251 1.603 0.486 0.455 0.500 0.500 O 1.167 Z: 7 5.546 1.700 0.597 0.265 0.833 0.333 CB 1.309 Z: 9 6.439 1.450 0.730 0.485 0.750 0.500 CB 1.228 Z: 8 6.025 1.766 0.621 0.432 0.714 0.571 CB 1.195 8 1.836 1.717 0.085 0.206 0.714 0.571 CB 0.739 ? Z: 6 4.597 1.690 0.098 0.487 0.800 0.600 N 1.404 6 residues pruned to eliminate duplicates Z: 7 3.180 1.823 0.053 0.254 0.667 0.500 CB 1.346 Z: 6 4.022 1.817 0.040 0.421 0.800 0.400 CB 1.292 7 1.726 1.755 0.023 0.288 0.667 0.167 CB 0.747 ? Z: 9 12.781 2.184 0.328 0.524 0.875 0.625 CB 1.739 7 residues pruned to eliminate duplicates Z: 6 5.024 1.848 0.350 0.291 0.800 0.600 CB 1.422 Z: 6 2.232 1.841 0.007 0.181 0.600 0.200 CB 1.317 Z: 8 5.073 1.682 0.449 0.443 0.714 0.571 CB 1.168 Z: 6 4.564 1.252 0.272 0.666 1.000 0.800 O 1.099 6 1.670 1.261 0.380 0.363 0.800 0.400 O 0.622 ? Z: 7 9.848 2.220 0.551 0.423 0.667 0.333 N 1.898 Z: 6 2.772 1.547 0.359 0.651 0.600 0.400 N 0.854 Z: 8 4.871 1.709 0.258 0.372 0.714 0.429 CB 1.375 Z: 10 7.881 1.912 0.754 0.365 0.778 0.444 CB 1.164 Z: 8 5.380 1.487 0.583 0.656 0.714 0.429 CB 1.046 Z: 6 3.647 1.938 0.277 0.178 0.600 0.200 O 1.620 Z: 9 4.814 1.807 0.065 0.407 0.750 0.625 CB 1.300 Z: 12 4.339 1.557 0.105 0.487 0.727 0.455 CB 1.060 Z: 8 7.528 1.709 0.845 0.712 0.714 0.714 CB 1.042 Z: 10 4.638 1.710 0.301 0.373 0.667 0.333 CB 1.193 Z: 6 2.230 1.246 0.801 0.100 0.800 0.400 O 0.926 Z: 9 6.010 1.929 0.509 0.304 0.750 0.375 N 1.210 Z: 9 7.880 2.024 0.374 0.429 0.750 0.125 CB 1.437 8 residues pruned to eliminate duplicates Z: 6 3.275 1.721 0.369 0.340 0.600 0.400 CB 1.233 Z: 10 3.946 1.838 0.407 0.201 0.667 0.333 CB 1.088 10 residues pruned to eliminate duplicates Z: 6 2.067 1.442 0.552 0.376 0.600 0.400 CB 0.786 Z: 13 3.958 1.682 0.848 0.123 0.583 0.333 CB 1.011 Z: 6 5.001 1.865 0.170 0.428 0.800 0.400 N 1.380 Z: 6 5.457 1.704 0.794 0.840 0.800 0.600 CB 0.745 Z: 6 3.387 1.302 0.362 0.586 1.000 0.400 O 0.787 Z: 8 4.191 1.735 0.161 0.348 0.714 0.571 CB 1.298 6 1.922 1.285 0.350 0.470 0.800 0.600 CB 0.639 ? Z: 9 3.561 1.722 0.335 0.155 0.625 0.250 N 1.338 Z: 7 10.040 2.112 0.216 0.519 1.000 0.167 O 1.565 Z: 6 3.735 1.044 0.502 0.782 1.000 0.800 O 0.831 Z: 9 4.376 1.777 0.124 0.530 0.750 0.500 CB 1.003 Z: 11 3.880 1.785 0.327 0.226 0.600 0.300 CB 1.189 7 residues pruned to eliminate duplicates Z: 8 8.336 1.719 0.743 0.385 0.857 0.286 N 1.386 Z: 11 4.959 1.767 0.062 0.239 0.800 0.400 CB 1.413 8 residues pruned to eliminate duplicates Z: 10 4.055 1.492 0.760 0.259 0.778 0.444 CB 0.872 Z: 7 3.479 1.657 -0.007 0.574 0.833 0.500 CB 0.965 8 1.460 1.230 0.333 0.236 0.571 0.286 O 0.801 ? 6 1.551 1.334 -0.174 0.361 0.800 0.400 CB 0.913 ? Z: 8 2.544 1.627 0.207 0.256 0.571 0.143 CB 1.133 Z: 8 4.659 1.544 0.841 0.293 0.571 0.429 O 1.367 Z: 7 3.978 1.739 0.526 0.264 0.833 0.500 CB 0.962 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 2.306 1.435 0.107 0.362 0.714 0.143 CB 0.892 Z: 6 9.135 1.751 0.597 0.686 1.000 0.400 CB 1.233 Z: 7 5.920 1.688 0.236 0.538 0.833 0.500 N 1.338 7 residues pruned to eliminate duplicates Z: 15 4.132 1.578 0.047 0.344 0.643 0.357 CB 1.233 Z: 10 5.058 1.894 0.420 0.413 0.556 0.444 CB 1.235 Z: 6 3.432 1.585 0.351 0.735 0.600 0.400 CB 0.967 Z: 6 4.172 1.572 0.831 0.381 0.600 0.400 O 1.226 Z: 6 3.796 1.699 0.256 0.211 0.800 0.400 CB 1.399 Z: 8 6.163 1.590 0.717 0.521 0.714 0.429 O 1.170 4 residues pruned to eliminate duplicates Z: 7 2.779 1.605 0.491 0.258 0.500 0.167 O 1.251 7 residues pruned to eliminate duplicates Z: 6 2.203 1.805 -0.041 0.258 0.600 0.200 CB 1.252 6 residues pruned to eliminate duplicates Z: 8 3.951 1.885 0.149 0.266 0.571 0.286 CB 1.575 8 residues pruned to eliminate duplicates Z: 6 3.898 2.006 0.178 0.294 0.600 0.400 CB 1.548 6 residues pruned to eliminate duplicates Z: 8 7.781 1.931 0.496 0.425 0.714 0.571 CB 1.540 7 residues pruned to eliminate duplicates Z: 7 5.178 1.869 0.534 0.495 0.500 0.167 N 1.482 8 residues pruned to eliminate duplicates Z: 8 7.052 1.862 0.168 0.501 0.857 0.571 CB 1.428 8 residues pruned to eliminate duplicates Z: 7 8.267 1.868 0.089 0.783 1.000 0.667 CB 1.294 8 residues pruned to eliminate duplicates Z: 11 8.633 1.784 0.565 0.731 0.600 0.200 N 1.324 Z: 10 6.895 1.752 0.584 0.852 0.667 0.333 N 0.919 10 residues pruned to eliminate duplicates Z: 12 7.267 1.766 0.708 0.435 0.636 0.273 CB 1.220 7 residues pruned to eliminate duplicates Z: 9 7.514 1.668 0.762 0.661 0.750 0.500 N 1.038 9 residues pruned to eliminate duplicates Z: 8 2.572 1.899 0.475 0.357 0.571 0.143 N 0.709 8 residues pruned to eliminate duplicates Z: 11 7.659 1.778 0.499 0.441 0.800 0.200 CB 1.206 Z: 11 7.196 1.669 0.383 0.671 0.800 0.700 CB 1.053 22 residues pruned to eliminate duplicates Z: 10 10.571 1.885 0.738 0.587 0.778 0.444 N 1.272 11 residues pruned to eliminate duplicates Z: 7 3.239 1.587 -0.116 0.634 0.833 0.500 CB 0.997 Z: 7 6.799 1.821 0.534 0.590 0.833 0.500 CB 1.094 Z: 7 5.979 1.930 0.340 0.646 0.833 0.500 CB 0.989 5 residues pruned to eliminate duplicates Z: 8 3.382 1.811 0.545 0.679 0.571 0.429 CB 0.678 8 residues pruned to eliminate duplicates Z: 9 6.466 1.893 0.349 0.403 0.875 0.125 CB 1.133 9 residues pruned to eliminate duplicates Z: 13 9.273 1.753 0.482 0.518 0.750 0.167 CB 1.351 Z: 8 7.254 1.634 0.480 0.722 0.857 0.571 CB 1.082 8 residues pruned to eliminate duplicates 7 1.872 1.434 0.372 0.344 0.500 0.167 O 0.921 ? Z: 9 3.116 1.607 0.199 0.276 0.750 0.375 O 0.982 7 residues pruned to eliminate duplicates Z: 6 6.005 1.900 0.218 0.598 0.800 0.600 CB 1.321 8 residues pruned to eliminate duplicates Z: 7 4.963 1.687 0.126 0.728 0.833 0.833 CB 1.042 Z: 6 2.104 1.527 0.731 0.280 0.600 0.200 CB 0.761 Z: 9 8.812 1.694 0.596 0.755 0.750 0.375 O 1.224 4 residues pruned to eliminate duplicates Z: 7 7.844 1.587 0.498 0.731 0.833 0.333 O 1.313 7 residues pruned to eliminate duplicates Z: 9 11.214 1.753 0.535 0.767 0.875 0.500 O 1.328 11 residues pruned to eliminate duplicates Z: 6 7.580 1.779 0.260 0.684 1.000 0.600 O 1.277 6 residues pruned to eliminate duplicates Z: 8 7.845 1.922 0.423 0.556 0.714 0.429 N 1.437 Z: 6 3.432 1.795 -0.175 0.422 1.000 0.400 CB 1.124 Z: 9 6.772 1.908 -0.169 0.590 1.000 0.625 CB 1.386 6 residues pruned to eliminate duplicates Z: 6 8.072 1.811 0.660 0.602 0.800 0.600 CB 1.362 Z: 6 6.877 1.521 0.770 0.746 0.800 0.600 CB 1.146 4 residues pruned to eliminate duplicates Z: 7 12.762 2.219 0.188 0.668 1.000 0.500 O 1.692 4 residues pruned to eliminate duplicates Z: 8 8.223 2.140 0.180 0.597 0.714 0.143 CB 1.570 8 residues pruned to eliminate duplicates Z: 7 8.155 2.086 0.405 0.532 0.667 0.333 O 1.652 7 residues pruned to eliminate duplicates Z: 6 3.223 1.974 -0.017 0.406 0.600 0.200 CB 1.367 6 residues pruned to eliminate duplicates Z: 9 7.256 1.871 0.290 0.499 0.750 0.625 O 1.419 9 residues pruned to eliminate duplicates Z: 8 11.207 2.470 0.458 0.290 0.714 0.286 CB 2.083 Z: 10 17.568 2.235 0.721 0.694 0.778 0.667 CB 1.640 Z: 9 15.452 2.322 0.496 0.722 0.875 0.625 CB 1.471 10 residues pruned to eliminate duplicates Z: 7 13.489 2.254 0.221 0.759 1.000 0.833 CB 1.588 7 residues pruned to eliminate duplicates Z: 12 13.782 2.167 0.476 0.437 0.909 0.364 CB 1.526 9 residues pruned to eliminate duplicates Z: 11 18.762 2.158 0.439 0.742 1.000 0.500 CB 1.538 12 residues pruned to eliminate duplicates Z: 10 18.626 2.414 0.336 0.702 1.000 0.556 CB 1.602 10 residues pruned to eliminate duplicates Z: 10 5.717 1.722 0.354 0.367 0.667 0.556 CB 1.415 7 residues pruned to eliminate duplicates Z: 6 8.170 1.631 0.711 0.757 0.800 0.200 O 1.302 Z: 7 7.459 1.555 0.686 0.787 1.000 0.500 CB 0.903 6 residues pruned to eliminate duplicates Z: 9 8.492 1.469 0.776 0.645 0.875 0.500 CB 1.149 7 residues pruned to eliminate duplicates Z: 6 4.297 1.758 0.167 0.574 0.800 0.400 CB 1.090 7 residues pruned to eliminate duplicates Z: 6 8.000 1.748 0.249 0.640 1.000 0.800 CB 1.438 6 residues pruned to eliminate duplicates 7 1.713 1.562 0.080 0.161 0.500 0.167 CB 1.255 ? Z: 7 3.792 1.653 0.245 0.408 0.667 0.333 CB 1.244 Z: 9 4.423 1.709 0.580 0.413 0.500 0.250 CB 1.269 7 residues pruned to eliminate duplicates Z: 8 5.373 2.097 -0.325 0.549 1.000 0.429 CB 1.368 Z: 7 7.633 2.103 0.090 0.636 1.000 0.833 CB 1.197 7 residues pruned to eliminate duplicates Z: 7 7.677 2.108 -0.033 0.721 1.000 0.833 CB 1.259 7 residues pruned to eliminate duplicates Z: 8 8.238 2.129 0.045 0.453 0.857 0.429 CB 1.713 7 residues pruned to eliminate duplicates Z: 6 6.105 1.969 0.147 0.753 0.800 0.600 CB 1.206 6 residues pruned to eliminate duplicates Z: 6 8.570 1.881 0.358 0.866 1.000 1.000 CB 1.098 6 residues pruned to eliminate duplicates Z: 9 11.527 1.679 0.866 0.839 0.750 0.750 CB 1.295 9 residues pruned to eliminate duplicates 192 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 6 D: 8 E: 6 F: 6 G: 6 H: 6 I: 15 J: 10 K: 7 L: 13 M: 6 N: 9 O: 9 P: 8 Q: 18 R: 11 S: 6 T: 9 U: 17 CC for partial structure against native data = 12.62 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.587, Connect. = 0.657 for dens.mod. cycle 1 = 0.300, Contrast = 0.673, Connect. = 0.676 for dens.mod. cycle 2 = 0.300, Contrast = 0.695, Connect. = 0.703 for dens.mod. cycle 3 = 0.300, Contrast = 0.679, Connect. = 0.710 for dens.mod. cycle 4 = 0.300, Contrast = 0.669, Connect. = 0.715 for dens.mod. cycle 5 = 0.300, Contrast = 0.662, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.656, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.652, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.647, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.644, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2044 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 510 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.364 2.246 0.755 0.396 0.500 0.333 N 1.702 B: 6 11.764 2.400 0.624 0.762 0.800 0.400 CB 1.338 C: 6 4.587 1.978 0.252 0.295 0.600 0.400 N 1.736 D: 6 6.102 2.264 0.461 0.729 0.800 0.800 CB 0.839 E: 6 5.651 1.829 0.706 0.371 0.600 0.400 N 1.550 F: 6 6.130 1.851 0.209 0.561 0.800 0.600 O 1.443 G: 9 8.651 1.898 0.475 0.438 0.750 0.250 CB 1.554 H: 6 6.341 2.255 0.044 0.682 0.600 0.400 CB 1.699 I: 8 7.154 2.046 0.397 0.572 0.714 0.429 CB 1.235 7 residues pruned to eliminate duplicates J: 7 4.276 1.835 0.226 0.466 0.667 0.500 CB 1.205 K: 9 8.907 1.833 0.364 0.509 0.875 0.625 CB 1.426 9 residues pruned to eliminate duplicates L: 8 4.320 1.855 0.229 0.312 0.714 0.286 CB 1.235 8 residues pruned to eliminate duplicates M: 9 6.420 1.892 0.531 0.307 0.625 0.250 CB 1.553 9 residues pruned to eliminate duplicates N: 10 8.217 1.757 0.356 0.755 0.778 0.556 CB 1.178 O: 7 4.152 1.686 0.004 0.248 1.000 0.333 O 1.339 P: 6 2.862 1.514 0.375 0.366 0.600 0.400 O 1.184 Q: 7 8.146 1.749 0.548 0.325 1.000 0.333 N 1.489 R: 6 7.279 1.811 0.462 0.761 0.800 0.800 CB 1.219 S: 15 3.962 1.616 0.076 0.371 0.571 0.214 CB 1.223 15 residues pruned to eliminate duplicates T: 8 3.976 1.651 -0.040 0.712 0.714 0.571 CB 1.095 U: 7 5.469 1.663 0.442 0.673 0.833 0.500 CB 0.953 V: 7 4.463 1.583 0.269 0.463 0.667 0.667 O 1.412 W: 7 5.225 1.963 0.512 0.238 0.667 0.500 CB 1.460 X: 7 4.181 1.511 0.399 0.244 0.833 0.333 CB 1.302 4 residues pruned to eliminate duplicates Y: 6 8.175 2.081 0.164 0.708 1.000 0.200 CB 1.249 Z: 7 6.138 1.776 0.623 0.403 0.833 0.333 N 1.155 Z: 6 2.482 1.464 0.338 0.489 0.600 0.600 CB 0.955 Z: 7 5.105 1.864 0.504 0.446 0.667 0.167 CB 1.179 Z: 7 3.554 1.780 0.161 0.402 0.667 0.500 CB 1.167 Z: 10 5.798 1.610 0.511 0.381 0.778 0.444 CB 1.159 Z: 6 2.169 2.371 0.156 0.266 0.600 0.400 CB 0.770 Z: 6 6.098 1.847 0.056 0.588 0.800 0.600 N 1.606 Z: 6 4.042 1.862 -0.102 0.572 0.800 0.800 CB 1.261 Z: 7 5.475 2.029 0.574 0.249 0.667 0.500 O 1.403 Z: 6 6.863 1.939 0.553 0.506 0.800 0.400 N 1.267 Z: 6 6.910 1.963 0.593 0.397 0.800 0.600 N 1.376 7 residues pruned to eliminate duplicates Z: 6 3.187 1.822 0.382 0.291 0.600 0.400 CB 1.192 Z: 8 2.400 1.481 0.177 0.346 0.571 0.429 CB 1.076 Z: 8 3.656 1.729 0.679 0.189 0.714 0.429 CB 0.968 Z: 9 6.918 1.826 0.020 0.537 0.875 0.625 CB 1.448 7 residues pruned to eliminate duplicates Z: 9 6.608 1.492 0.873 0.357 0.875 0.250 O 1.116 Z: 10 4.087 1.489 0.443 0.206 0.778 0.333 CB 1.155 Z: 6 3.030 1.546 0.443 0.505 0.600 0.400 N 1.007 Z: 8 2.457 1.443 0.259 0.239 0.571 0.429 CB 1.209 Z: 6 2.582 1.439 0.526 0.449 0.600 0.600 O 0.923 Z: 16 6.684 1.998 0.677 0.269 0.533 0.400 CB 1.256 Z: 6 2.466 1.485 -0.118 0.463 0.800 0.400 N 1.093 6 1.827 1.482 0.261 0.442 0.800 0.400 CB 0.580 ? Z: 7 6.252 1.672 0.199 0.589 0.833 0.333 CB 1.404 Z: 8 2.679 1.343 0.611 0.285 0.714 0.429 N 0.834 Z: 8 3.553 1.515 0.302 0.419 0.714 0.286 CB 1.037 Z: 8 3.605 1.682 0.111 0.307 0.857 0.571 CB 1.055 Z: 8 4.102 1.777 -0.108 0.468 1.000 0.571 CB 1.010 Z: 6 2.180 1.394 1.014 0.467 0.600 0.400 CB 0.598 Z: 6 2.611 1.681 1.081 0.216 0.600 0.200 CB 0.776 Z: 7 2.290 1.359 -0.039 0.231 0.833 0.833 N 1.176 6 1.532 1.625 0.151 0.284 0.400 0.400 CB 1.167 ? Z: 12 6.042 1.590 0.348 0.462 0.727 0.273 CB 1.215 Z: 7 3.088 1.907 0.136 0.300 0.500 0.500 CB 1.455 Z: 6 2.631 1.831 -0.134 0.463 0.600 0.400 CB 1.285 6 1.239 1.585 -0.065 0.110 0.600 0.400 O 1.023 ? Z: 6 4.563 1.929 0.692 0.333 0.600 0.400 CB 1.251 Z: 7 5.169 1.873 0.199 0.499 0.667 0.333 CB 1.410 7 residues pruned to eliminate duplicates Z: 6 5.492 1.412 0.553 0.349 1.000 0.600 O 1.319 Z: 6 3.315 2.001 0.059 0.299 0.800 0.400 CB 1.095 7 1.989 1.575 0.311 0.182 0.667 0.167 CB 0.865 ? Z: 11 3.922 1.544 0.115 0.346 0.700 0.200 CB 1.217 Z: 8 4.396 1.986 0.725 0.241 0.571 0.429 N 1.145 Z: 8 3.351 1.403 0.152 0.434 0.714 0.571 CB 1.175 Z: 6 2.749 1.269 0.490 0.413 0.800 0.600 O 0.890 Z: 10 5.049 1.418 0.604 0.756 0.889 0.667 CB 0.662 Z: 6 2.498 1.366 0.251 0.482 0.800 0.800 N 0.833 Z: 11 2.343 1.811 -0.311 0.297 0.700 0.200 CB 1.064 5 residues pruned to eliminate duplicates Z: 7 5.590 1.515 0.603 0.653 1.000 0.333 CB 0.815 Z: 12 4.322 1.631 0.579 0.260 0.545 0.273 CB 1.220 8 residues pruned to eliminate duplicates Z: 7 4.551 1.580 0.429 0.400 0.833 0.500 CB 1.098 7 1.547 1.300 0.396 0.269 0.500 0.333 CB 0.906 ? Z: 7 4.420 1.390 0.416 0.605 0.833 0.500 CB 0.995 6 residues pruned to eliminate duplicates Z: 7 5.121 1.516 0.795 0.250 0.833 0.333 O 1.229 Z: 7 3.836 1.949 0.335 0.269 0.500 0.333 O 1.565 6 residues pruned to eliminate duplicates Z: 7 2.840 1.210 0.285 0.336 0.833 0.667 O 1.071 Z: 6 2.105 1.829 0.339 0.229 0.600 0.200 CB 0.879 6 1.361 1.321 -0.083 0.358 0.800 0.200 CB 0.733 ? Z: 9 2.805 1.580 0.318 0.187 0.625 0.375 CB 1.109 Z: 6 2.308 1.493 0.550 0.350 0.600 0.200 CB 0.874 Z: 8 3.689 1.667 0.236 0.307 0.571 0.286 O 1.467 6 1.978 1.537 0.169 0.100 0.600 0.400 N 1.367 ? Using tripeptides from previous cycle as seeds Z: 6 8.010 2.024 0.263 0.318 1.000 0.600 O 1.714 6 residues pruned to eliminate duplicates Z: 10 6.291 1.879 0.114 0.306 0.778 0.333 CB 1.599 10 residues pruned to eliminate duplicates Z: 11 6.912 1.818 0.288 0.324 0.700 0.200 CB 1.619 11 residues pruned to eliminate duplicates Z: 9 6.830 1.869 0.123 0.322 0.875 0.250 CB 1.599 9 residues pruned to eliminate duplicates Z: 7 5.117 1.938 0.116 0.320 0.667 0.333 CB 1.768 7 residues pruned to eliminate duplicates Z: 10 8.164 1.864 0.378 0.351 0.889 0.333 CB 1.401 10 residues pruned to eliminate duplicates Z: 6 5.665 1.991 0.280 0.291 0.800 0.600 N 1.572 Z: 7 6.935 1.804 0.090 0.738 1.000 0.667 CB 1.163 6 residues pruned to eliminate duplicates Z: 7 9.786 1.946 0.730 0.595 0.833 0.500 CB 1.301 Z: 6 4.614 2.208 0.235 0.609 0.600 0.600 CB 1.137 6 residues pruned to eliminate duplicates Z: 6 5.638 2.264 0.500 0.536 0.800 0.400 CB 0.896 5 residues pruned to eliminate duplicates Z: 6 12.228 2.010 0.512 0.725 1.000 0.600 CB 1.468 13 residues pruned to eliminate duplicates Z: 7 2.824 1.233 1.135 0.405 0.833 0.333 CB 0.581 Z: 7 2.094 1.713 -0.284 0.165 0.833 0.333 CB 1.259 Z: 9 5.666 1.469 0.457 0.366 0.875 0.500 CB 1.234 6 residues pruned to eliminate duplicates Z: 9 3.573 1.243 0.463 0.352 0.750 0.500 N 1.087 Z: 6 16.446 1.933 0.809 0.806 1.000 0.600 N 1.611 6 residues pruned to eliminate duplicates Z: 6 16.912 1.923 0.969 0.859 1.000 0.600 N 1.469 6 residues pruned to eliminate duplicates Z: 7 11.126 1.772 0.773 0.722 0.833 0.333 N 1.421 7 residues pruned to eliminate duplicates Z: 7 11.859 1.876 0.872 0.610 0.833 0.167 N 1.490 7 residues pruned to eliminate duplicates Z: 11 8.170 1.674 0.441 0.452 0.800 0.100 N 1.406 7 residues pruned to eliminate duplicates Z: 6 2.624 1.992 -0.109 0.403 0.600 0.400 CB 1.221 Z: 8 5.488 1.691 0.453 0.520 0.714 0.286 CB 1.158 6 residues pruned to eliminate duplicates Z: 8 7.030 1.565 0.528 0.726 0.857 0.286 CB 1.058 7 residues pruned to eliminate duplicates Z: 6 5.377 1.587 0.380 0.504 0.800 0.400 O 1.367 6 residues pruned to eliminate duplicates Z: 6 4.800 1.550 0.521 0.383 0.800 0.400 CB 1.289 6 residues pruned to eliminate duplicates Z: 6 5.349 1.698 0.477 0.516 0.800 0.200 N 1.174 6 residues pruned to eliminate duplicates Z: 11 7.326 1.811 0.531 0.413 0.800 0.300 CB 1.145 9 residues pruned to eliminate duplicates Z: 6 3.545 1.759 0.410 0.330 0.600 0.200 N 1.284 Z: 6 4.627 1.955 -0.114 0.611 0.800 0.600 CB 1.344 6 residues pruned to eliminate duplicates Z: 8 5.614 1.676 0.733 0.503 0.571 0.286 N 1.274 Z: 7 6.767 1.518 0.722 0.701 0.667 0.500 CA 1.319 7 residues pruned to eliminate duplicates Z: 7 5.541 1.462 0.852 0.618 0.667 0.333 O 1.121 7 residues pruned to eliminate duplicates Z: 8 9.390 1.705 0.528 0.520 1.000 0.571 CB 1.335 7 residues pruned to eliminate duplicates Z: 6 4.204 1.722 0.316 0.685 0.600 0.200 O 1.167 6 residues pruned to eliminate duplicates Z: 7 7.339 1.963 0.106 0.508 1.000 0.500 CB 1.369 5 residues pruned to eliminate duplicates Z: 6 5.003 1.469 1.094 0.472 0.600 0.400 O 1.247 Z: 6 3.259 1.511 0.400 0.472 0.600 0.600 CB 1.182 5 residues pruned to eliminate duplicates Z: 6 6.311 1.426 0.732 0.817 0.800 0.800 O 1.084 6 residues pruned to eliminate duplicates Z: 7 5.231 1.806 0.632 0.417 0.667 0.333 O 1.184 Z: 9 5.390 1.862 0.693 0.268 0.625 0.500 O 1.260 6 residues pruned to eliminate duplicates Z: 7 3.580 1.754 0.410 0.554 0.500 0.500 CB 1.121 14 residues pruned to eliminate duplicates Z: 16 4.887 1.608 0.352 0.122 0.733 0.267 CB 1.273 Z: 9 14.845 2.402 1.154 0.484 0.750 0.375 CB 1.375 8 residues pruned to eliminate duplicates Z: 8 12.475 2.242 1.483 0.588 0.714 0.429 CB 1.090 6 residues pruned to eliminate duplicates Z: 7 13.833 2.363 0.619 0.697 0.833 0.667 O 1.480 7 residues pruned to eliminate duplicates Z: 13 12.445 2.117 0.581 0.400 0.750 0.417 CB 1.590 Z: 8 18.163 2.455 0.733 0.744 0.857 0.429 CB 1.514 22 residues pruned to eliminate duplicates Z: 11 12.934 2.238 0.288 0.683 0.800 0.600 CB 1.500 8 residues pruned to eliminate duplicates Z: 11 15.033 2.132 0.374 0.700 1.000 0.300 CB 1.352 10 residues pruned to eliminate duplicates Z: 10 13.390 1.943 0.472 0.783 1.000 0.667 CB 1.216 10 residues pruned to eliminate duplicates Z: 11 13.096 2.081 0.476 0.736 0.900 0.800 CB 1.212 11 residues pruned to eliminate duplicates Z: 6 4.027 1.863 0.079 0.455 0.600 0.600 O 1.564 Z: 6 11.931 1.765 0.620 0.758 1.000 0.800 O 1.484 6 residues pruned to eliminate duplicates Z: 6 10.209 1.786 0.529 0.647 1.000 0.800 CB 1.457 6 residues pruned to eliminate duplicates Z: 8 10.110 2.225 0.121 0.525 0.857 0.143 CB 1.745 7 residues pruned to eliminate duplicates Z: 7 11.676 2.265 0.407 0.654 0.667 0.167 O 1.944 7 residues pruned to eliminate duplicates Z: 10 8.018 2.151 0.450 0.367 0.556 0.333 CB 1.779 10 residues pruned to eliminate duplicates Z: 8 6.444 2.283 0.149 0.492 0.571 0.429 CB 1.638 8 residues pruned to eliminate duplicates Z: 9 10.687 2.128 0.133 0.629 0.875 0.750 CB 1.587 8 residues pruned to eliminate duplicates Z: 9 9.292 1.771 0.477 0.664 0.875 0.375 O 1.233 10 residues pruned to eliminate duplicates Z: 8 2.544 1.722 0.690 0.481 0.286 0.286 N 1.179 179 residues left after pruning, divided into chains as follows: A: 7 B: 10 C: 11 D: 8 E: 7 F: 6 G: 7 H: 7 I: 7 J: 7 K: 13 L: 10 M: 11 N: 6 O: 9 P: 10 Q: 7 R: 10 S: 12 T: 6 U: 8 CC for partial structure against native data = 11.79 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.591, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.675, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.690, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.672, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.660, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.652, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.646, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.640, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.637, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.632, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2052 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 497 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.573 2.588 -0.269 0.602 0.800 0.400 CB 1.494 B: 7 8.351 2.377 0.113 0.539 0.667 0.500 O 1.860 C: 6 8.975 2.277 0.521 0.470 0.800 0.600 N 1.493 D: 7 16.574 2.271 1.179 0.672 0.833 0.500 O 1.400 E: 6 5.899 2.596 0.127 0.493 0.600 0.600 CB 1.513 F: 7 3.376 1.639 0.351 0.389 0.667 0.667 CB 1.051 G: 8 5.156 1.750 0.675 0.684 0.857 0.714 CB 0.655 H: 6 8.303 1.972 0.277 0.783 0.800 0.600 N 1.437 I: 7 5.261 1.856 0.952 0.332 0.500 0.333 O 1.425 J: 7 2.457 2.101 0.805 0.083 0.333 0.167 CB 1.360 K: 6 19.267 2.361 0.997 0.788 0.800 0.400 O 1.773 6 residues pruned to eliminate duplicates L: 6 8.547 1.801 0.889 0.628 0.800 0.600 CB 1.245 M: 7 7.555 1.684 0.179 0.834 1.000 0.500 CB 1.164 N: 7 7.121 1.424 0.603 0.545 1.000 0.667 CB 1.218 O: 6 11.601 1.612 1.101 0.725 1.000 0.600 O 1.251 P: 13 3.407 1.759 0.653 0.156 0.583 0.167 CB 0.884 Q: 6 5.295 1.951 -0.270 0.761 1.000 0.400 CB 1.319 R: 6 3.970 1.839 0.254 0.531 0.600 0.400 O 1.245 S: 7 6.000 1.731 0.511 0.556 0.833 0.500 CB 1.064 T: 7 4.928 1.622 0.213 0.861 0.833 0.500 CB 0.901 U: 6 4.636 1.984 0.743 0.402 0.600 0.600 CB 1.108 V: 7 4.666 1.786 0.553 0.363 0.500 0.333 N 1.592 7 residues pruned to eliminate duplicates W: 7 5.614 1.841 0.022 0.673 0.667 0.667 N 1.559 7 residues pruned to eliminate duplicates X: 6 4.338 1.579 0.981 0.300 0.800 0.400 CB 0.970 Y: 6 2.525 1.611 -0.026 0.438 0.600 0.400 N 1.279 Z: 8 3.468 1.785 0.333 0.247 0.571 0.286 CB 1.291 Z: 9 6.316 1.752 -0.027 0.424 1.000 0.375 CB 1.418 7 residues pruned to eliminate duplicates Z: 6 2.768 1.834 0.249 0.168 0.600 0.200 CB 1.347 Z: 8 4.752 1.595 0.325 0.414 0.857 0.714 CB 1.085 Z: 6 5.504 1.802 0.580 0.704 0.600 0.600 CB 1.196 Z: 8 3.920 1.423 -0.084 0.612 1.000 0.286 O 1.022 Z: 6 4.361 2.014 0.288 0.350 0.800 0.400 N 1.106 Z: 6 6.705 1.494 0.670 0.604 1.000 0.600 CB 1.088 Z: 6 5.871 1.779 0.033 0.587 0.800 0.600 N 1.642 Z: 7 4.840 1.884 0.224 0.342 0.667 0.500 CB 1.526 Z: 6 2.471 1.693 -0.029 0.259 0.800 0.200 O 1.107 Z: 8 10.058 2.248 0.517 0.505 0.857 0.571 CB 1.294 Z: 7 5.615 1.793 0.138 0.517 0.833 0.667 CB 1.325 Z: 6 3.154 1.710 0.028 0.742 1.000 0.600 CB 0.646 Z: 8 9.927 1.627 0.707 0.730 0.857 0.714 N 1.281 Z: 6 6.891 1.721 0.678 0.596 0.800 0.400 CB 1.217 Z: 7 4.504 1.466 0.433 0.655 0.667 0.500 CB 1.137 7 residues pruned to eliminate duplicates 6 1.138 1.368 0.888 0.431 0.600 0.400 CB 0.353 ? 7 1.798 1.779 0.399 0.250 0.667 0.167 CB 0.590 ? 6 1.813 1.347 0.370 0.298 0.600 0.400 CB 0.917 ? Z: 7 6.224 1.749 0.289 0.829 0.833 0.667 CB 1.018 Z: 7 13.005 2.458 0.563 0.393 0.833 0.500 CB 1.857 3 residues pruned to eliminate duplicates Z: 6 6.516 1.595 0.432 0.556 1.000 0.600 CB 1.207 Z: 6 6.431 1.863 -0.040 0.698 1.000 0.800 CB 1.343 6 residues pruned to eliminate duplicates Z: 9 4.699 1.707 0.118 0.228 0.875 0.500 CB 1.367 Z: 6 9.640 1.794 0.414 0.621 1.000 0.600 CB 1.515 6 residues pruned to eliminate duplicates Z: 6 3.311 1.492 0.649 0.100 0.800 0.200 N 1.254 Z: 6 4.958 1.846 0.185 0.651 0.600 0.400 CB 1.467 5 residues pruned to eliminate duplicates Z: 10 4.531 1.777 0.769 0.252 0.556 0.444 CB 1.151 Z: 8 5.866 2.272 0.434 0.414 0.571 0.571 CB 1.303 Z: 6 7.190 1.512 0.873 0.738 0.800 0.600 O 1.147 Z: 6 3.000 1.597 0.104 0.468 0.800 0.600 CB 0.984 Z: 7 3.431 1.459 0.146 0.574 1.000 0.333 CB 0.780 Z: 8 6.169 1.605 0.142 0.442 1.000 0.429 CB 1.351 Z: 6 6.588 1.739 0.550 0.593 0.800 0.600 CB 1.250 Z: 6 4.710 1.736 0.399 0.341 0.800 0.400 CB 1.289 6 residues pruned to eliminate duplicates 6 1.866 1.557 -0.132 0.428 0.600 0.400 CB 1.110 ? Z: 8 4.325 1.444 0.295 0.335 0.857 0.571 N 1.221 Z: 6 3.390 1.677 -0.092 0.403 0.800 0.400 O 1.378 Z: 7 3.975 1.094 1.033 0.555 0.833 0.333 O 0.830 Z: 7 3.391 1.685 0.273 0.158 0.667 0.500 N 1.472 Z: 6 2.156 1.573 -0.028 0.286 0.600 0.200 CB 1.338 7 1.789 1.737 0.340 0.225 0.333 0.167 CB 1.299 ? Z: 7 2.289 1.331 0.065 0.385 0.667 0.500 CB 1.116 Z: 7 3.103 1.661 0.432 0.245 0.667 0.333 CB 1.072 Z: 6 2.742 1.766 -0.029 0.298 0.600 0.400 CB 1.493 Z: 8 3.967 1.628 0.673 0.313 0.714 0.571 O 0.947 Z: 9 3.505 1.459 0.616 0.180 0.750 0.375 CB 1.030 Z: 8 4.686 1.807 -0.012 0.490 0.714 0.571 CB 1.403 Z: 10 5.288 1.598 0.386 0.248 0.778 0.333 N 1.368 Z: 7 5.773 1.401 0.877 0.615 0.833 0.333 N 0.965 Z: 6 3.345 1.637 -0.036 0.498 0.800 0.600 CB 1.187 Z: 9 2.693 1.513 0.363 0.287 0.625 0.375 CB 0.938 Using tripeptides from previous cycle as seeds Z: 9 2.384 1.243 0.886 0.323 0.500 0.250 O 0.874 Z: 6 3.479 1.658 0.162 0.199 0.800 0.800 CB 1.443 Z: 8 3.806 1.456 0.767 0.440 0.571 0.143 CB 1.042 8 residues pruned to eliminate duplicates Z: 7 7.084 1.879 0.587 0.453 0.667 0.167 N 1.527 6 residues pruned to eliminate duplicates Z: 6 2.450 1.369 0.261 0.378 0.800 0.600 CB 0.904 Z: 6 2.527 1.166 0.488 0.327 0.800 0.600 O 0.985 5 residues pruned to eliminate duplicates Z: 9 2.306 1.573 0.016 0.228 0.500 0.375 N 1.401 Z: 7 4.586 1.830 0.067 0.487 0.833 0.500 CB 1.166 Z: 7 4.960 1.684 0.144 0.726 0.833 0.833 CB 1.029 8 residues pruned to eliminate duplicates Z: 7 9.381 1.780 0.236 0.668 1.000 0.500 N 1.490 6 residues pruned to eliminate duplicates Z: 11 6.604 1.643 0.428 0.397 0.700 0.400 O 1.419 11 residues pruned to eliminate duplicates Z: 7 13.879 2.410 0.331 0.555 0.833 0.167 CB 2.011 7 residues pruned to eliminate duplicates Z: 8 15.162 2.398 0.256 0.688 0.857 0.429 CB 1.869 20 residues pruned to eliminate duplicates Z: 8 10.126 2.288 -0.174 0.701 1.000 0.429 CB 1.686 8 residues pruned to eliminate duplicates Z: 11 5.789 2.096 0.398 0.318 0.500 0.200 CB 1.527 11 residues pruned to eliminate duplicates Z: 7 9.739 2.436 0.144 0.530 0.667 0.167 CB 2.077 7 residues pruned to eliminate duplicates 9 1.880 1.616 0.128 0.123 0.500 0.125 CB 1.172 ? Z: 12 3.576 1.444 0.033 0.256 0.818 0.364 CB 1.168 Z: 6 13.753 1.900 0.677 0.820 1.000 0.600 N 1.462 Z: 7 12.860 1.908 0.595 0.795 0.833 0.500 O 1.599 8 residues pruned to eliminate duplicates Z: 9 6.551 1.779 0.658 0.399 0.625 0.250 N 1.397 9 residues pruned to eliminate duplicates Z: 8 7.486 1.788 0.451 0.467 0.714 0.571 N 1.579 7 residues pruned to eliminate duplicates Z: 7 8.541 1.831 0.525 0.474 0.833 0.333 N 1.539 6 residues pruned to eliminate duplicates Z: 10 9.117 1.671 0.328 0.736 0.889 0.556 O 1.246 9 residues pruned to eliminate duplicates Z: 7 5.547 1.614 0.875 0.425 0.833 0.500 CB 0.970 Z: 8 4.260 1.756 0.329 0.411 0.571 0.286 CB 1.325 Z: 7 6.455 1.734 0.408 0.510 0.833 0.167 CB 1.282 13 residues pruned to eliminate duplicates Z: 7 4.973 1.678 0.406 0.659 0.667 0.500 CB 1.114 7 residues pruned to eliminate duplicates Z: 7 6.139 1.692 0.371 0.549 0.667 0.333 N 1.544 4 residues pruned to eliminate duplicates Z: 7 2.950 1.755 0.467 0.131 0.500 0.167 O 1.482 6 residues pruned to eliminate duplicates Z: 6 6.054 1.475 0.748 0.579 0.800 0.400 CB 1.217 Z: 6 7.652 1.699 0.469 0.774 0.800 0.200 O 1.346 6 residues pruned to eliminate duplicates Z: 6 4.086 1.828 0.614 0.614 0.400 0.200 N 1.390 5 residues pruned to eliminate duplicates Z: 8 10.839 1.724 0.840 0.793 0.857 0.571 CB 1.165 7 residues pruned to eliminate duplicates Z: 7 8.895 1.863 0.773 0.699 0.667 0.667 CB 1.375 7 residues pruned to eliminate duplicates Z: 8 9.876 1.757 0.475 0.814 1.000 1.000 CB 1.096 7 residues pruned to eliminate duplicates Z: 8 4.749 1.772 0.423 0.517 0.714 0.571 CB 0.980 Z: 6 6.211 1.721 0.468 0.476 1.000 0.600 CB 1.126 Z: 7 5.418 1.557 0.134 0.887 1.000 0.833 O 0.903 5 residues pruned to eliminate duplicates Z: 7 6.068 1.688 0.289 0.628 0.833 0.667 O 1.210 7 residues pruned to eliminate duplicates Z: 8 4.452 1.987 0.260 0.171 0.714 0.286 CB 1.402 6 residues pruned to eliminate duplicates Z: 10 5.830 2.032 0.532 0.223 0.556 0.333 CB 1.553 9 residues pruned to eliminate duplicates Z: 6 4.701 2.306 0.383 0.200 0.600 0.400 CB 1.569 7 residues pruned to eliminate duplicates Z: 9 10.057 2.283 0.944 0.285 0.625 0.250 CB 1.633 Z: 6 6.148 2.474 0.341 0.538 0.800 0.000 CB 0.998 6 residues pruned to eliminate duplicates Z: 7 6.929 2.283 0.939 0.292 0.500 0.167 CB 1.614 Z: 10 11.180 2.219 0.264 0.527 0.889 0.222 CB 1.455 7 residues pruned to eliminate duplicates Z: 10 11.520 2.195 0.418 0.642 0.889 0.444 CB 1.216 10 residues pruned to eliminate duplicates Z: 10 12.953 2.134 0.612 0.503 0.778 0.444 CB 1.608 10 residues pruned to eliminate duplicates Z: 6 4.531 2.086 0.383 0.567 0.800 0.400 CB 0.823 6 residues pruned to eliminate duplicates Z: 9 8.867 2.117 0.390 0.481 0.750 0.375 CB 1.447 8 residues pruned to eliminate duplicates Z: 6 6.649 1.739 0.366 0.595 1.000 0.200 CB 1.143 Z: 6 5.215 1.338 0.976 0.658 0.800 0.600 N 0.952 Z: 6 8.066 2.026 -0.137 0.714 1.000 0.600 N 1.698 Z: 6 12.452 2.109 0.207 0.767 1.000 1.000 N 1.727 16 residues pruned to eliminate duplicates Z: 10 11.491 1.890 0.167 0.618 1.000 0.444 N 1.552 10 residues pruned to eliminate duplicates Z: 7 7.313 2.098 0.233 0.598 0.667 0.500 CB 1.576 7 residues pruned to eliminate duplicates Z: 9 11.536 2.026 0.518 0.557 0.750 0.500 CB 1.673 10 residues pruned to eliminate duplicates Z: 8 12.436 2.105 0.545 0.542 0.857 0.429 CB 1.617 7 residues pruned to eliminate duplicates 151 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 8 D: 6 E: 6 F: 9 G: 7 H: 7 I: 9 J: 12 K: 8 L: 13 M: 7 N: 9 O: 10 P: 11 Q: 6 R: 9 CC for partial structure against native data = 11.29 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.603, Connect. = 0.654 for dens.mod. cycle 1 = 0.300, Contrast = 0.696, Connect. = 0.681 for dens.mod. cycle 2 = 0.300, Contrast = 0.706, Connect. = 0.706 for dens.mod. cycle 3 = 0.300, Contrast = 0.684, Connect. = 0.712 for dens.mod. cycle 4 = 0.300, Contrast = 0.670, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.659, Connect. = 0.720 for dens.mod. cycle 6 = 0.300, Contrast = 0.650, Connect. = 0.723 for dens.mod. cycle 7 = 0.300, Contrast = 0.644, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.640, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.636, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2026 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 507 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 5.798 2.331 -0.260 0.561 0.857 0.714 CB 1.396 B: 8 9.615 2.160 0.104 0.626 1.000 0.429 CB 1.354 7 residues pruned to eliminate duplicates C: 6 7.148 1.973 0.219 0.643 0.800 0.600 O 1.453 D: 6 13.017 2.016 0.872 0.660 1.000 0.400 CB 1.329 E: 7 7.472 1.973 0.590 0.374 0.833 0.500 N 1.335 F: 7 8.237 1.870 0.784 0.633 0.667 0.500 CB 1.334 G: 6 11.562 1.950 0.865 0.794 0.800 0.800 N 1.373 H: 6 8.330 1.888 0.298 0.840 1.000 0.600 CB 1.135 I: 6 4.806 1.817 0.618 0.438 0.600 0.400 CB 1.299 J: 6 9.075 2.013 0.101 0.569 1.000 0.600 O 1.712 K: 7 3.423 1.720 0.375 0.207 0.667 0.167 CB 1.253 L: 7 7.668 2.091 0.840 0.313 0.667 0.500 N 1.502 M: 6 7.654 2.151 0.454 0.478 0.800 0.600 CB 1.399 N: 8 11.133 1.720 0.564 0.824 0.857 0.714 O 1.378 O: 9 10.368 1.946 0.690 0.301 0.875 0.500 N 1.590 P: 7 4.838 1.678 0.358 0.484 0.833 0.500 O 1.057 Q: 7 3.473 1.615 0.707 0.308 0.500 0.333 CB 1.273 6 0.477 2.018 0.402 0.598 0.800 0.600 CB 0.086 ? R: 7 5.773 1.587 1.006 0.445 0.667 0.167 N 1.175 S: 7 4.325 1.640 0.680 0.206 0.667 0.500 CB 1.362 T: 6 9.411 2.020 0.043 0.785 1.000 1.000 O 1.555 5 residues pruned to eliminate duplicates U: 7 9.470 1.671 1.037 0.653 0.833 0.667 CB 1.183 V: 7 7.234 1.994 0.158 0.483 0.833 0.333 CB 1.562 6 residues pruned to eliminate duplicates W: 6 2.879 1.726 0.310 0.306 0.600 0.400 CB 1.177 X: 6 4.524 1.713 -0.114 0.610 1.000 0.400 CB 1.201 Y: 7 4.591 1.487 0.348 0.501 0.833 0.667 CB 1.120 Z: 8 2.206 1.462 0.326 0.363 0.714 0.429 N 0.698 Z: 9 3.907 1.588 0.401 0.263 0.750 0.500 CB 1.085 Z: 6 7.111 2.095 0.166 0.750 1.000 0.800 CB 1.042 Z: 6 6.550 1.908 1.178 0.298 0.600 0.400 O 1.472 Z: 6 9.567 2.336 0.289 0.452 1.000 0.800 N 1.492 Z: 12 15.368 2.368 0.845 0.342 0.636 0.273 N 1.979 Z: 7 4.387 1.897 0.556 0.134 0.667 0.333 N 1.436 Z: 6 2.008 2.068 0.255 0.147 0.400 0.400 CB 1.338 Z: 6 3.193 1.859 0.668 0.219 0.400 0.200 N 1.601 Z: 9 11.391 1.886 0.147 0.714 0.875 0.625 CB 1.753 8 residues pruned to eliminate duplicates Z: 7 3.297 1.379 0.083 0.300 1.000 0.500 CB 1.126 Z: 9 3.634 1.483 0.219 0.322 0.750 0.375 CB 1.153 Z: 6 3.419 1.401 0.536 0.336 0.800 0.600 CB 1.062 Z: 7 2.251 1.463 0.088 0.218 0.667 0.333 CB 1.206 Z: 6 3.310 1.361 0.405 0.586 0.800 0.200 O 0.891 Z: 7 4.246 1.556 0.334 0.309 0.833 0.333 O 1.238 Z: 6 5.479 1.674 0.591 0.330 0.800 0.600 O 1.386 Z: 8 7.180 1.508 0.384 0.618 0.857 0.571 O 1.357 Z: 6 5.007 1.682 0.272 0.668 0.800 0.600 CB 1.120 Z: 8 5.908 1.932 0.186 0.337 0.857 0.286 N 1.358 Z: 9 7.155 1.495 0.785 0.548 0.875 0.375 CA 1.034 6 residues pruned to eliminate duplicates Z: 10 4.123 2.170 0.508 0.169 0.667 0.333 CB 0.941 Z: 6 4.592 1.346 0.705 0.430 0.800 0.400 N 1.202 Z: 8 3.196 1.458 0.248 0.316 0.714 0.571 N 1.138 Z: 9 4.402 1.674 0.749 0.281 0.500 0.250 O 1.362 Z: 13 4.916 1.756 0.764 0.130 0.500 0.417 CB 1.454 6 1.181 1.418 0.298 0.393 0.600 0.400 CB 0.536 ? Z: 8 3.988 1.266 0.597 0.411 0.857 0.286 N 0.954 Z: 7 2.016 1.546 0.245 0.264 0.500 0.333 CB 1.120 Z: 7 2.150 1.626 -0.129 0.219 0.667 0.500 N 1.294 Z: 8 2.383 1.606 -0.193 0.322 0.714 0.571 CB 1.184 Z: 9 6.032 1.821 0.397 0.394 0.750 0.375 N 1.250 9 residues pruned to eliminate duplicates Z: 9 3.078 1.619 0.048 0.187 0.625 0.625 CB 1.496 Z: 6 3.995 1.727 0.169 0.337 0.800 0.200 N 1.321 Z: 8 4.671 1.621 0.412 0.321 0.857 0.571 O 1.097 Z: 12 4.132 1.547 0.498 0.291 0.545 0.455 O 1.246 Z: 6 3.588 1.283 0.379 0.425 1.000 0.600 C 0.981 Z: 8 5.673 1.381 0.525 0.489 0.857 0.571 O 1.200 Z: 11 3.065 1.633 0.017 0.250 0.700 0.500 CB 1.112 5 residues pruned to eliminate duplicates Z: 6 3.666 1.646 -0.074 0.393 1.000 0.400 CB 1.205 Using tripeptides from previous cycle as seeds 8 1.959 1.593 0.041 0.165 0.571 0.143 CB 1.175 ? Z: 12 6.126 1.903 0.613 0.225 0.545 0.182 N 1.521 Z: 7 4.243 1.578 0.904 0.473 0.500 0.167 N 1.186 Z: 13 5.937 1.727 0.376 0.293 0.667 0.417 CB 1.365 15 residues pruned to eliminate duplicates Z: 8 5.414 1.598 0.188 0.462 0.857 0.571 CB 1.308 9 residues pruned to eliminate duplicates Z: 6 6.973 1.915 0.297 0.693 0.800 0.800 CB 1.315 6 residues pruned to eliminate duplicates Z: 7 6.665 1.867 0.122 0.606 0.833 0.667 CB 1.409 6 residues pruned to eliminate duplicates Z: 7 6.719 1.865 0.260 0.604 0.833 0.500 CB 1.268 7 residues pruned to eliminate duplicates Z: 7 17.687 2.364 0.801 0.688 1.000 0.500 CB 1.428 Z: 7 11.479 2.347 0.255 0.645 0.833 0.333 CB 1.668 7 residues pruned to eliminate duplicates Z: 9 7.086 2.399 0.021 0.457 0.625 0.250 CB 1.710 9 residues pruned to eliminate duplicates 6 1.304 2.136 0.124 0.100 0.400 0.000 CB 1.013 ? Z: 10 11.217 2.126 0.273 0.595 0.889 0.444 CB 1.420 7 residues pruned to eliminate duplicates Z: 7 4.841 1.558 0.089 0.526 0.833 0.500 O 1.362 Z: 8 11.798 1.732 0.489 0.841 0.857 0.429 N 1.505 8 residues pruned to eliminate duplicates Z: 7 4.058 1.900 0.716 0.373 0.667 0.333 CB 0.873 7 residues pruned to eliminate duplicates Z: 6 7.922 2.047 0.717 0.659 0.600 0.400 N 1.450 9 residues pruned to eliminate duplicates Z: 7 12.615 1.921 0.476 0.721 1.000 0.833 O 1.488 4 residues pruned to eliminate duplicates Z: 8 3.791 1.734 0.657 0.310 0.714 0.429 CB 0.862 Z: 6 4.024 1.580 0.953 0.573 0.600 0.400 CB 0.905 7 residues pruned to eliminate duplicates Z: 16 5.363 1.635 0.300 0.253 0.667 0.200 CB 1.298 15 residues pruned to eliminate duplicates Z: 9 5.694 1.619 0.421 0.386 0.750 0.250 O 1.317 9 residues pruned to eliminate duplicates 7 1.427 1.437 0.282 0.253 0.500 0.167 CB 0.840 ? Z: 6 3.214 1.374 0.518 0.444 0.800 0.800 N 0.913 Z: 6 7.841 1.710 0.550 0.734 0.800 0.800 CB 1.341 Z: 8 6.991 1.778 0.277 0.673 0.714 0.429 O 1.389 7 residues pruned to eliminate duplicates Z: 9 6.912 1.613 0.376 0.706 0.750 0.250 CB 1.218 8 residues pruned to eliminate duplicates Z: 10 9.992 1.746 0.763 0.387 0.778 0.556 N 1.569 Z: 7 8.590 1.557 0.401 0.811 1.000 0.833 N 1.227 7 residues pruned to eliminate duplicates Z: 8 5.969 2.189 0.205 0.183 0.714 0.286 N 1.754 Z: 10 4.915 1.921 0.286 0.248 0.667 0.333 CB 1.330 18 residues pruned to eliminate duplicates Z: 10 6.310 1.976 0.640 0.258 0.667 0.444 CB 1.284 10 residues pruned to eliminate duplicates Z: 6 4.312 2.224 0.401 0.190 0.600 0.400 N 1.496 6 residues pruned to eliminate duplicates Z: 11 5.442 1.966 0.709 0.122 0.600 0.400 CB 1.372 9 residues pruned to eliminate duplicates Z: 6 5.092 2.855 1.115 0.570 0.600 0.200 CB 0.588 Z: 11 6.993 2.321 0.369 0.183 0.700 0.400 CB 1.457 6 residues pruned to eliminate duplicates Z: 7 14.364 2.699 1.177 0.361 0.667 0.500 CB 1.739 8 residues pruned to eliminate duplicates Z: 9 13.208 2.157 0.661 0.663 1.000 0.625 CB 1.121 6 residues pruned to eliminate duplicates Z: 7 3.495 2.089 0.205 0.456 0.500 0.333 CB 1.186 7 residues pruned to eliminate duplicates Z: 9 14.248 1.986 1.191 0.618 0.750 0.375 O 1.381 9 residues pruned to eliminate duplicates Z: 9 8.030 2.209 0.541 0.221 0.750 0.375 CB 1.542 9 residues pruned to eliminate duplicates Z: 6 3.607 1.921 -0.009 0.373 0.800 0.400 CB 1.214 Z: 6 4.775 1.451 0.354 0.533 1.000 0.400 CB 1.052 6 residues pruned to eliminate duplicates Z: 6 3.759 1.702 0.438 0.478 0.800 0.400 CB 0.877 6 residues pruned to eliminate duplicates Z: 9 9.059 2.113 0.199 0.587 0.750 0.375 CB 1.551 9 residues pruned to eliminate duplicates Z: 7 4.579 2.113 -0.273 0.472 0.833 0.500 N 1.503 7 residues pruned to eliminate duplicates Z: 8 11.701 2.187 0.395 0.464 0.857 0.286 CB 1.754 8 residues pruned to eliminate duplicates Z: 7 6.653 2.038 0.116 0.575 0.667 0.333 CB 1.667 7 residues pruned to eliminate duplicates Z: 8 7.281 1.791 0.484 0.442 0.714 0.429 CB 1.538 13 residues pruned to eliminate duplicates Z: 9 12.484 1.890 0.585 0.731 0.875 0.875 CB 1.368 10 residues pruned to eliminate duplicates Z: 9 9.148 1.996 0.400 0.608 0.750 0.250 CB 1.393 9 residues pruned to eliminate duplicates 153 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 7 D: 9 E: 7 F: 8 G: 9 H: 8 I: 8 J: 17 K: 6 L: 8 M: 8 N: 6 O: 8 P: 10 Q: 11 R: 10 CC for partial structure against native data = 11.19 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.585, Connect. = 0.649 for dens.mod. cycle 1 = 0.300, Contrast = 0.676, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.686, Connect. = 0.698 for dens.mod. cycle 3 = 0.300, Contrast = 0.669, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.656, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.649, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.642, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.637, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.633, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.629, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2064 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 509 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 11.411 2.010 0.971 0.330 0.714 0.286 N 1.836 B: 6 10.140 2.184 0.469 0.777 0.600 0.600 N 1.845 C: 7 11.007 2.013 0.209 0.768 1.000 0.667 CB 1.457 6 residues pruned to eliminate duplicates D: 6 6.952 2.834 0.406 0.397 0.600 0.400 CB 1.450 E: 6 5.074 2.225 0.209 0.335 0.600 0.400 CB 1.683 F: 6 2.070 1.923 -0.188 0.210 0.800 0.400 CB 1.044 G: 8 7.755 1.624 0.748 0.673 0.714 0.571 CB 1.232 H: 6 5.035 1.726 0.444 0.822 1.000 1.000 CB 0.683 I: 6 5.139 1.543 0.356 0.436 1.000 0.600 CB 1.173 J: 12 5.307 1.829 0.050 0.290 0.727 0.455 CB 1.451 K: 7 4.652 2.040 -0.030 0.442 0.667 0.667 CB 1.527 L: 9 7.636 1.917 0.609 0.418 0.625 0.375 N 1.525 M: 7 3.800 1.848 0.893 0.265 0.500 0.333 CB 1.159 N: 7 4.802 1.381 0.852 0.381 0.833 0.500 O 1.044 O: 9 7.928 2.197 0.630 0.412 0.500 0.375 CB 1.716 P: 6 3.730 1.900 0.175 0.798 0.800 0.800 CB 0.720 Q: 10 5.703 1.958 0.255 0.348 0.778 0.222 CB 1.174 10 residues pruned to eliminate duplicates R: 9 3.389 1.766 -0.117 0.374 0.750 0.375 CB 1.173 S: 6 3.905 1.530 1.102 0.624 1.000 0.400 CB 0.483 T: 6 2.588 1.688 0.509 0.275 0.400 0.400 CB 1.466 U: 6 2.876 1.738 -0.029 0.525 0.800 0.600 CB 0.930 V: 10 2.091 1.388 0.222 0.210 0.667 0.333 CB 0.868 W: 7 3.502 1.472 0.041 0.449 0.833 0.333 CB 1.180 X: 9 6.011 1.761 0.614 0.378 0.625 0.375 CB 1.363 Y: 6 4.315 1.687 0.483 0.408 0.600 0.600 N 1.415 Z: 10 7.078 1.704 0.751 0.311 0.778 0.444 CB 1.254 Z: 6 3.466 1.810 -0.213 0.541 0.800 0.600 CB 1.307 Z: 6 7.394 2.175 0.329 0.297 1.000 0.600 CB 1.434 Z: 6 4.687 1.823 0.164 0.810 0.800 0.800 O 0.942 Z: 6 5.316 1.809 0.166 0.581 1.000 0.600 CB 1.043 Z: 8 5.057 1.387 0.622 0.689 0.714 0.571 N 1.000 Z: 8 3.189 2.286 0.209 0.132 0.571 0.286 CB 1.209 8 residues pruned to eliminate duplicates Z: 6 4.264 2.005 0.359 0.297 0.800 0.400 CB 1.099 Z: 6 4.936 1.555 0.372 0.575 0.800 0.400 O 1.204 Z: 7 6.167 1.662 0.212 0.623 1.000 0.500 CB 1.113 6 residues pruned to eliminate duplicates Z: 8 6.805 1.524 1.184 0.343 0.714 0.571 CB 1.282 Z: 10 6.241 1.405 0.912 0.432 0.778 0.333 N 1.069 Z: 8 7.737 1.777 0.653 0.394 0.857 0.429 N 1.299 Z: 7 6.104 1.499 1.096 0.690 0.833 0.667 CB 0.800 Z: 6 5.069 1.769 0.772 0.560 0.800 0.400 CB 0.853 Z: 6 4.833 1.264 0.996 0.760 1.000 0.600 N 0.680 9 1.979 1.814 0.642 0.259 0.375 0.250 CB 0.826 ? Z: 6 3.012 1.548 0.729 0.666 0.600 0.400 N 0.719 Z: 6 4.867 1.440 0.570 0.487 0.800 0.600 N 1.218 8 1.788 1.242 -0.157 0.332 0.714 0.429 CB 1.087 ? Z: 8 2.567 1.532 0.055 0.273 0.714 0.429 CB 1.087 Z: 7 4.412 1.896 0.154 0.380 0.667 0.333 CB 1.404 Z: 8 10.191 1.675 0.593 0.861 1.000 0.714 O 1.061 Z: 8 3.509 1.690 0.316 0.261 0.571 0.429 N 1.371 7 residues pruned to eliminate duplicates Z: 8 3.511 1.397 0.223 0.246 0.857 0.571 N 1.215 Z: 6 4.015 1.406 0.601 0.396 0.800 0.600 CB 1.113 Z: 9 5.957 1.780 0.766 0.388 0.750 0.500 N 1.006 Z: 6 2.773 1.441 0.521 0.296 0.600 0.600 N 1.185 Z: 7 3.510 1.350 -0.019 0.540 0.833 0.333 N 1.248 Z: 6 2.429 1.308 0.101 0.301 1.000 0.400 CB 0.942 Z: 7 6.240 1.580 0.760 0.172 1.000 0.333 N 1.364 7 1.603 1.315 0.515 0.302 0.667 0.500 CB 0.615 ? Z: 8 7.836 1.774 0.213 0.631 0.857 0.286 N 1.419 Z: 6 8.142 1.786 0.817 0.798 0.600 0.600 N 1.441 Z: 13 5.155 1.649 0.283 0.406 0.667 0.583 N 1.164 Z: 6 3.787 1.320 0.311 0.687 0.800 0.600 O 1.031 Z: 10 3.009 2.118 0.259 0.213 0.444 0.222 CB 1.188 10 residues pruned to eliminate duplicates Z: 6 2.447 1.297 0.430 0.248 0.800 0.600 CB 0.986 Z: 8 2.396 1.424 0.063 0.237 0.714 0.714 N 1.136 Z: 6 2.003 1.587 0.252 0.115 0.600 0.400 N 1.222 Z: 6 2.551 1.196 0.282 0.374 0.800 0.800 N 1.064 6 1.057 1.822 -0.089 0.158 0.400 0.400 CB 1.082 ? Z: 6 3.834 1.485 0.391 0.323 0.800 0.600 O 1.260 Z: 8 3.864 1.331 0.967 0.250 0.714 0.429 CB 1.042 Z: 17 5.501 1.563 0.419 0.227 0.688 0.250 CB 1.241 Using tripeptides from previous cycle as seeds Z: 6 13.139 2.099 0.339 0.844 1.000 0.400 O 1.556 Z: 6 6.898 2.171 0.338 0.294 0.800 0.200 O 1.672 6 residues pruned to eliminate duplicates Z: 9 3.776 1.466 0.332 0.154 0.875 0.375 O 1.195 Z: 6 2.051 1.488 0.407 0.274 0.600 0.600 CB 0.944 Z: 6 3.367 1.895 0.326 0.209 0.800 0.800 CB 1.057 Z: 6 4.541 1.604 0.560 0.302 1.000 0.600 N 1.012 8 residues pruned to eliminate duplicates Z: 6 5.913 1.686 0.193 0.473 1.000 0.600 O 1.350 Z: 6 13.087 2.434 0.188 0.639 1.000 0.600 CB 1.777 6 residues pruned to eliminate duplicates Z: 8 14.856 2.134 0.679 0.776 0.857 0.714 CB 1.433 13 residues pruned to eliminate duplicates Z: 8 8.925 2.011 0.490 0.637 0.714 0.571 CB 1.387 8 residues pruned to eliminate duplicates Z: 10 9.055 1.924 0.470 0.453 0.889 0.333 CB 1.260 9 residues pruned to eliminate duplicates Z: 6 18.320 2.095 1.127 0.739 0.800 0.400 CB 1.854 5 residues pruned to eliminate duplicates Z: 7 11.657 1.981 0.565 0.690 0.833 0.667 O 1.548 7 residues pruned to eliminate duplicates Z: 6 4.128 1.600 0.899 0.149 0.800 0.200 N 1.169 Z: 6 6.953 1.914 1.178 0.565 0.600 0.200 CB 1.167 4 residues pruned to eliminate duplicates Z: 7 4.898 1.657 0.338 0.546 0.833 0.500 CB 1.034 7 residues pruned to eliminate duplicates Z: 12 6.829 1.564 0.514 0.332 0.818 0.273 CB 1.277 8 residues pruned to eliminate duplicates Z: 6 11.320 2.117 0.361 0.818 0.800 0.800 CB 1.666 6 residues pruned to eliminate duplicates Z: 7 8.715 2.019 0.416 0.648 0.667 0.500 CB 1.627 7 residues pruned to eliminate duplicates Z: 10 10.598 1.683 0.931 0.418 0.889 0.556 CB 1.332 6 residues pruned to eliminate duplicates Z: 6 8.244 1.808 0.626 0.764 0.600 0.400 CB 1.653 6 residues pruned to eliminate duplicates Z: 15 3.876 1.416 0.660 0.185 0.643 0.357 CB 1.001 Z: 10 9.463 1.729 0.383 0.665 0.889 0.444 CB 1.274 23 residues pruned to eliminate duplicates Z: 7 4.935 1.776 0.995 0.279 0.500 0.333 CB 1.459 Z: 8 3.624 1.687 0.282 0.320 0.714 0.429 CB 1.081 8 residues pruned to eliminate duplicates Z: 9 4.788 1.763 0.684 0.062 0.625 0.125 N 1.621 6 residues pruned to eliminate duplicates Z: 7 6.282 1.938 0.238 0.495 0.667 0.333 CB 1.610 7 residues pruned to eliminate duplicates Z: 6 6.524 1.755 0.466 0.440 0.800 0.200 O 1.508 Z: 8 7.072 2.517 0.831 0.538 0.571 0.143 CB 0.978 9 residues pruned to eliminate duplicates Z: 7 7.244 2.380 0.525 0.368 0.833 0.333 CB 1.126 7 residues pruned to eliminate duplicates Z: 9 11.037 2.159 1.126 0.396 0.625 0.375 CB 1.518 10 residues pruned to eliminate duplicates Z: 8 10.216 2.125 0.675 0.564 0.714 0.714 O 1.427 8 residues pruned to eliminate duplicates Z: 8 15.758 2.431 1.509 0.580 0.571 0.286 CB 1.583 Z: 8 17.478 2.321 0.603 0.730 0.857 0.429 O 1.685 7 residues pruned to eliminate duplicates Z: 8 22.588 2.341 1.006 0.695 0.857 0.286 N 1.775 8 residues pruned to eliminate duplicates Z: 9 7.971 2.299 0.648 0.498 0.625 0.125 CB 1.193 9 residues pruned to eliminate duplicates Z: 7 5.158 2.059 0.046 0.556 0.833 0.500 CB 1.111 6 residues pruned to eliminate duplicates Z: 8 12.401 2.073 0.283 0.739 0.857 0.429 CB 1.660 7 residues pruned to eliminate duplicates Z: 7 6.760 2.026 0.034 0.530 0.833 0.167 N 1.535 7 residues pruned to eliminate duplicates Z: 8 9.394 2.177 0.323 0.476 0.857 0.571 CB 1.474 8 residues pruned to eliminate duplicates Z: 7 12.084 2.157 0.345 0.648 1.000 0.500 CB 1.482 7 residues pruned to eliminate duplicates Z: 8 12.818 2.016 0.637 0.620 0.857 0.571 CB 1.529 9 residues pruned to eliminate duplicates Z: 8 10.765 1.762 0.585 0.787 0.857 0.571 CB 1.321 6 residues pruned to eliminate duplicates Z: 9 11.340 1.988 0.422 0.701 0.875 0.500 CB 1.349 9 residues pruned to eliminate duplicates 149 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 7 D: 6 E: 8 F: 6 G: 7 H: 6 I: 6 J: 6 K: 8 L: 9 M: 6 N: 9 O: 7 P: 12 Q: 13 R: 9 S: 9 CC for partial structure against native data = 9.04 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.557, Connect. = 0.652 for dens.mod. cycle 1 = 0.300, Contrast = 0.651, Connect. = 0.666 for dens.mod. cycle 2 = 0.300, Contrast = 0.671, Connect. = 0.696 for dens.mod. cycle 3 = 0.300, Contrast = 0.658, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.649, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.645, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.641, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.638, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.636, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.635, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2100 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 525 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 9.777 2.255 0.336 0.252 0.875 0.250 N 1.743 B: 7 5.331 2.140 0.875 0.319 0.667 0.667 CB 0.994 C: 10 4.616 2.137 0.385 0.140 0.778 0.333 CB 1.045 D: 6 2.971 1.588 0.490 0.285 0.600 0.400 CB 1.193 E: 7 8.429 2.276 0.540 0.655 0.667 0.333 CB 1.275 F: 6 4.285 2.019 0.529 0.400 0.400 0.400 N 1.724 G: 6 6.021 2.195 -0.129 0.737 1.000 0.800 CB 1.138 H: 6 13.701 2.473 1.410 0.695 0.800 0.600 CB 1.076 7 residues pruned to eliminate duplicates I: 7 5.837 1.881 0.719 0.284 0.833 0.167 CB 1.129 J: 6 9.384 2.294 0.259 0.607 0.800 0.400 CB 1.642 K: 8 2.993 1.820 0.957 0.097 0.571 0.286 N 0.930 L: 8 7.003 1.775 0.370 0.448 0.714 0.429 N 1.608 M: 7 13.420 2.022 0.549 0.547 1.000 0.667 O 1.670 N: 8 5.114 1.946 0.314 0.329 0.714 0.286 O 1.277 O: 11 2.748 1.583 0.802 0.141 0.400 0.300 O 1.188 P: 6 5.124 1.140 0.821 0.792 1.000 0.600 N 0.854 Q: 7 11.684 1.857 0.362 0.738 1.000 1.000 N 1.524 R: 7 9.203 2.065 0.032 0.806 1.000 1.000 O 1.350 S: 7 7.841 2.410 0.738 0.387 0.667 0.333 N 1.293 T: 9 6.021 1.539 0.549 0.501 0.875 0.250 CB 1.019 U: 6 5.676 2.044 0.383 0.374 0.600 0.600 N 1.712 V: 9 16.754 2.116 1.199 0.743 0.750 0.500 CB 1.365 6 residues pruned to eliminate duplicates W: 7 4.589 1.419 0.943 0.421 0.833 0.500 CB 0.885 X: 6 8.851 1.979 0.572 0.462 0.800 0.600 N 1.653 Y: 11 5.339 1.541 0.512 0.208 0.800 0.400 O 1.279 Z: 6 7.225 1.921 0.302 0.508 0.800 0.600 CB 1.601 8 residues pruned to eliminate duplicates Z: 6 3.278 1.707 0.120 0.371 0.800 0.400 CB 1.101 Z: 9 10.298 1.656 0.285 0.843 1.000 0.625 CB 1.274 Z: 8 2.408 1.668 0.666 0.287 0.286 0.286 CB 1.457 Z: 6 5.178 1.908 0.713 0.391 0.600 0.600 CB 1.326 Z: 7 3.387 1.597 0.316 0.613 0.667 0.500 N 0.887 Z: 7 8.510 2.621 0.408 0.348 0.667 0.500 N 1.665 Z: 6 2.936 1.521 0.390 0.271 0.600 0.400 CB 1.343 Z: 7 4.872 1.741 0.426 0.186 0.833 0.167 N 1.402 Z: 7 3.570 1.183 0.336 0.488 1.000 0.667 CB 0.933 Z: 6 6.334 1.889 0.355 0.483 0.800 0.600 CB 1.407 Z: 8 6.456 1.656 0.510 0.420 0.857 0.429 CB 1.237 Z: 6 3.739 1.705 0.147 0.332 0.800 0.400 O 1.286 Z: 9 8.905 2.055 0.144 0.683 0.750 0.750 CB 1.510 Z: 6 3.780 1.974 0.059 0.274 0.600 0.400 O 1.741 Z: 7 4.122 1.631 0.534 0.239 0.833 0.500 CB 1.092 Z: 7 3.127 1.509 0.894 0.233 0.500 0.333 CB 1.219 6 1.338 1.258 0.045 0.355 0.600 0.600 O 0.888 ? Z: 11 2.620 1.776 -0.003 0.141 0.900 0.400 CB 0.812 Z: 6 3.748 1.477 0.116 0.268 1.000 0.600 O 1.325 Z: 11 3.587 1.804 0.052 0.329 0.700 0.300 CB 1.030 Z: 7 6.456 1.935 0.510 0.775 0.833 0.667 CB 0.849 Z: 6 3.611 1.943 0.048 0.325 0.600 0.400 CB 1.603 Z: 6 4.378 1.827 0.831 0.352 0.600 0.400 CB 1.145 Z: 6 3.716 1.505 0.265 0.474 0.800 0.400 N 1.121 Z: 9 3.441 1.423 0.405 0.338 0.625 0.500 CB 1.162 Z: 7 2.313 1.563 -0.024 0.196 0.667 0.167 O 1.334 Z: 6 3.648 1.355 0.119 0.443 1.000 0.800 CB 1.141 Z: 9 8.703 1.500 0.676 0.701 0.875 0.625 O 1.164 Z: 8 4.636 1.758 0.310 0.272 0.714 0.286 CB 1.380 Z: 11 6.047 2.081 0.866 0.208 0.500 0.200 N 1.391 6 1.933 1.447 0.307 0.104 0.600 0.200 O 1.261 ? Z: 6 2.967 1.466 0.344 0.271 0.800 0.400 CB 1.092 6 1.533 1.320 0.359 0.286 0.600 0.600 CA 0.810 ? Z: 6 2.507 1.896 0.674 0.255 0.600 0.400 CB 0.780 Z: 8 3.408 1.513 0.508 0.335 0.714 0.571 CB 0.946 Z: 8 3.468 1.436 0.222 0.441 0.714 0.429 N 1.111 6 1.454 1.234 0.334 0.528 0.400 0.400 O 0.961 ? Z: 6 6.189 1.334 1.098 0.618 0.800 0.800 N 1.105 Z: 10 4.615 1.752 0.299 0.322 0.778 0.333 CB 1.058 Z: 7 5.026 1.513 0.176 0.526 0.833 0.500 O 1.349 Z: 6 2.919 1.291 0.676 0.650 0.800 0.600 CB 0.656 Z: 6 2.006 1.350 0.247 0.308 0.600 0.400 O 1.099 Z: 6 2.958 1.550 0.426 0.286 0.600 0.400 CB 1.269 Z: 7 8.214 1.892 0.820 0.461 0.667 0.333 CB 1.520 Z: 8 5.042 1.541 0.473 0.682 0.857 0.571 N 0.828 6 residues pruned to eliminate duplicates Z: 10 3.671 1.476 0.972 0.190 0.556 0.222 CB 1.097 Z: 6 4.386 1.791 0.453 0.260 0.600 0.400 O 1.653 Z: 8 2.790 1.225 0.175 0.497 0.714 0.286 CB 1.029 8 1.792 1.410 0.147 0.330 0.571 0.286 CB 0.883 ? 6 1.805 1.541 -0.184 0.533 0.800 0.800 CB 0.777 ? Z: 11 2.768 1.380 0.057 0.140 0.800 0.400 CB 1.173 8 residues pruned to eliminate duplicates Z: 6 6.897 1.963 0.556 0.256 0.800 0.800 CB 1.670 6 residues pruned to eliminate duplicates Z: 9 5.180 1.809 0.345 0.352 0.625 0.500 O 1.415 Z: 6 2.073 1.141 0.196 0.470 0.800 0.600 CB 0.876 Z: 7 3.692 1.633 0.338 0.413 0.667 0.167 CB 1.134 Z: 13 6.910 1.897 0.731 0.153 0.667 0.417 CB 1.395 Z: 6 3.871 1.215 0.260 0.654 1.000 0.400 CB 0.980 Z: 6 2.382 1.275 0.206 0.158 1.000 0.600 O 1.053 Z: 8 3.414 1.815 0.150 0.248 0.571 0.429 N 1.447 Z: 6 2.370 1.295 0.052 0.487 1.000 0.400 CB 0.788 7 1.479 1.254 0.246 0.197 0.667 0.500 N 0.831 ? 6 1.868 1.421 0.117 0.465 0.600 0.600 CB 0.909 ? Z: 7 2.157 1.268 0.185 0.326 0.833 0.500 CB 0.851 Z: 6 2.854 1.677 0.596 0.100 0.800 0.600 N 0.993 Z: 6 3.070 1.350 0.471 0.295 0.800 0.200 O 1.087 Using tripeptides from previous cycle as seeds Z: 11 2.676 1.709 -0.052 0.177 0.700 0.500 CB 1.101 Z: 7 3.485 1.540 0.984 0.403 0.667 0.167 CB 0.774 Z: 7 2.052 1.695 -0.226 0.299 0.833 0.333 CB 0.960 Z: 8 4.141 1.663 0.112 0.374 0.857 0.571 CB 1.129 7 residues pruned to eliminate duplicates Z: 6 4.791 1.722 0.431 0.323 0.800 0.800 CB 1.320 5 residues pruned to eliminate duplicates Z: 8 19.449 1.996 0.743 0.879 1.000 0.714 CB 1.532 Z: 8 13.039 2.088 0.369 0.700 0.857 0.286 CB 1.676 8 residues pruned to eliminate duplicates Z: 7 10.942 2.204 0.403 0.528 0.833 0.667 CB 1.687 14 residues pruned to eliminate duplicates Z: 7 11.044 2.320 0.395 0.585 0.833 0.333 N 1.540 7 residues pruned to eliminate duplicates Z: 9 11.137 1.913 0.551 0.853 0.875 0.875 CB 1.120 9 residues pruned to eliminate duplicates Z: 9 8.693 2.073 0.124 0.514 0.875 0.625 N 1.487 9 residues pruned to eliminate duplicates Z: 7 2.502 1.696 0.402 0.229 0.667 0.667 CB 0.883 6 1.298 1.083 0.157 0.626 1.000 0.600 CB 0.412 ? Z: 6 3.280 1.519 0.286 0.284 0.800 0.400 CB 1.197 Z: 6 4.420 1.738 0.053 0.533 0.800 0.600 CB 1.307 Z: 6 8.240 2.001 0.275 0.363 1.000 0.800 CB 1.673 Z: 8 7.037 2.094 -0.064 0.692 0.857 0.714 CB 1.328 Z: 8 9.873 2.076 0.132 0.557 1.000 0.429 CB 1.502 6 residues pruned to eliminate duplicates Z: 6 7.217 2.418 -0.098 0.636 0.800 0.600 CB 1.628 18 residues pruned to eliminate duplicates Z: 7 5.113 2.286 -0.129 0.601 0.667 0.667 CB 1.428 7 residues pruned to eliminate duplicates Z: 9 7.514 2.198 0.081 0.590 0.750 0.500 CB 1.367 7 residues pruned to eliminate duplicates Z: 8 12.013 2.173 0.535 0.662 0.857 0.571 CB 1.366 9 residues pruned to eliminate duplicates Z: 8 8.766 1.649 0.564 0.604 0.857 0.714 CB 1.357 Z: 6 9.647 1.963 0.315 0.762 0.800 0.800 CB 1.657 5 residues pruned to eliminate duplicates Z: 9 7.473 1.442 0.474 0.612 1.000 0.250 O 1.118 8 residues pruned to eliminate duplicates Z: 7 5.324 1.555 0.196 0.676 1.000 0.667 N 0.994 Z: 8 2.785 1.584 0.160 0.327 0.714 0.143 CB 0.970 5 residues pruned to eliminate duplicates Z: 7 2.585 1.411 0.608 0.468 0.667 0.333 O 0.721 Z: 6 5.475 1.373 0.898 0.620 1.000 0.200 CB 0.840 7 residues pruned to eliminate duplicates Z: 6 5.010 1.656 0.700 0.498 0.800 0.600 O 0.996 6 residues pruned to eliminate duplicates Z: 7 8.935 2.001 0.077 0.708 0.833 0.500 CB 1.682 Z: 7 11.276 1.961 0.187 0.828 1.000 0.500 CB 1.489 6 residues pruned to eliminate duplicates Z: 6 9.101 1.993 0.401 0.667 0.800 0.400 CB 1.562 6 residues pruned to eliminate duplicates Z: 9 7.909 1.832 0.563 0.505 0.750 0.625 CB 1.295 15 residues pruned to eliminate duplicates Z: 7 10.207 1.993 0.575 0.671 0.667 0.500 CB 1.700 7 residues pruned to eliminate duplicates Z: 8 5.355 1.570 1.039 0.323 0.714 0.286 O 1.075 8 residues pruned to eliminate duplicates 6 1.594 1.906 0.028 0.100 0.600 0.200 CB 1.011 ? Z: 8 2.602 1.700 0.364 0.203 0.571 0.286 CB 1.057 Z: 6 10.778 2.448 0.800 0.390 0.600 0.400 CB 2.050 5 residues pruned to eliminate duplicates Z: 6 10.778 2.499 1.265 0.548 0.400 0.200 CB 2.030 6 residues pruned to eliminate duplicates Z: 8 11.209 2.382 0.428 0.402 0.714 0.286 CB 1.934 Z: 9 12.347 2.223 0.752 0.623 0.625 0.250 O 1.597 Z: 10 7.906 2.174 0.776 0.455 0.667 0.222 CB 1.072 10 residues pruned to eliminate duplicates Z: 11 19.696 2.302 0.502 0.603 0.900 0.600 CB 1.815 17 residues pruned to eliminate duplicates Z: 8 21.523 2.295 1.184 0.605 0.857 0.429 CB 1.713 8 residues pruned to eliminate duplicates Z: 10 8.941 1.956 0.302 0.603 0.778 0.222 CB 1.364 Z: 10 9.562 1.804 0.522 0.613 0.778 0.778 CB 1.341 10 residues pruned to eliminate duplicates Z: 9 9.140 1.832 0.343 0.631 0.875 0.625 CB 1.328 9 residues pruned to eliminate duplicates Z: 8 13.470 2.017 0.525 0.876 1.000 0.714 CB 1.202 8 residues pruned to eliminate duplicates Z: 11 11.741 1.702 0.353 0.902 1.000 0.800 CB 1.150 11 residues pruned to eliminate duplicates Z: 9 6.439 1.863 0.322 0.587 0.750 0.250 CB 1.134 9 residues pruned to eliminate duplicates Z: 8 10.703 2.048 0.269 0.738 0.857 0.429 CB 1.466 8 residues pruned to eliminate duplicates 174 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 11 D: 6 E: 7 F: 7 G: 8 H: 7 I: 12 J: 6 K: 6 L: 6 M: 7 N: 6 O: 9 P: 8 Q: 6 R: 6 S: 8 T: 8 U: 6 V: 8 W: 10 CC for partial structure against native data = 12.29 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.569, Connect. = 0.656 for dens.mod. cycle 1 = 0.300, Contrast = 0.654, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.676, Connect. = 0.700 for dens.mod. cycle 3 = 0.300, Contrast = 0.660, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.650, Connect. = 0.713 for dens.mod. cycle 5 = 0.300, Contrast = 0.643, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.637, Connect. = 0.721 for dens.mod. cycle 7 = 0.300, Contrast = 0.633, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.629, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.627, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2063 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 536 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 2.964 2.161 0.177 0.383 0.667 0.500 CB 0.808 B: 8 8.248 2.515 0.389 0.419 0.857 0.429 CB 1.132 C: 9 4.352 2.001 0.067 0.283 0.625 0.375 CB 1.472 D: 6 9.789 1.737 1.390 0.574 1.000 0.200 CB 0.982 E: 8 4.357 1.847 0.434 0.168 0.714 0.286 CB 1.303 7 residues pruned to eliminate duplicates F: 7 10.075 2.137 0.435 0.357 0.833 0.667 O 1.877 G: 8 7.153 1.588 0.492 0.740 0.714 0.429 N 1.288 H: 7 5.644 1.980 0.707 0.270 0.667 0.500 CB 1.327 I: 8 3.427 1.883 -0.024 0.328 0.714 0.571 CB 1.192 J: 6 5.739 1.976 0.594 0.500 0.800 0.600 CB 1.018 K: 7 3.426 1.813 0.786 0.322 0.500 0.333 CB 1.051 L: 9 7.795 1.777 0.442 0.438 0.875 0.375 CB 1.311 M: 9 5.197 1.821 0.331 0.345 0.750 0.250 CB 1.196 N: 6 6.261 1.805 0.276 0.514 0.800 0.400 N 1.499 6 residues pruned to eliminate duplicates 9 1.973 1.748 0.471 0.257 0.500 0.375 CB 0.717 ? O: 7 6.207 1.595 0.627 0.493 0.833 0.167 N 1.180 P: 6 2.789 1.757 0.066 0.298 0.600 0.400 O 1.390 Q: 7 5.688 1.901 -0.080 0.557 1.000 0.500 CB 1.255 R: 6 10.337 2.178 0.665 0.392 0.800 0.400 O 1.786 S: 8 5.963 1.737 0.292 0.737 0.857 0.714 CB 0.948 T: 6 3.222 1.702 0.097 0.442 1.000 0.800 CB 0.819 U: 7 3.856 1.886 0.551 0.270 0.667 0.500 CB 1.048 5 residues pruned to eliminate duplicates V: 7 6.680 1.772 0.381 0.632 0.833 0.667 N 1.181 W: 13 7.346 1.606 0.547 0.671 0.750 0.667 CB 0.972 X: 7 10.338 1.879 0.289 0.673 1.000 0.667 N 1.486 7 residues pruned to eliminate duplicates Y: 8 9.309 1.958 0.528 0.418 0.857 0.571 O 1.495 Z: 7 5.345 1.848 0.256 0.545 0.667 0.333 O 1.348 Z: 7 2.027 1.573 0.324 0.211 0.667 0.167 N 0.839 Z: 7 5.782 2.297 0.899 0.184 0.500 0.333 CB 1.582 7 1.607 1.315 0.253 0.237 0.500 0.333 CB 1.081 ? Z: 8 3.089 1.610 0.125 0.214 0.714 0.429 CB 1.264 Z: 12 4.689 1.882 0.404 0.166 0.545 0.182 CB 1.474 Z: 9 3.027 1.581 0.184 0.199 0.625 0.250 CB 1.308 Z: 10 3.867 1.829 0.083 0.165 0.667 0.111 CA 1.467 Z: 10 4.704 1.463 0.637 0.356 0.667 0.444 N 1.147 Z: 8 8.985 2.083 0.775 0.228 0.714 0.286 C 1.766 Z: 6 3.622 1.646 0.369 0.294 0.800 0.600 N 1.132 Z: 6 3.478 1.578 0.800 0.357 0.600 0.400 O 1.064 Z: 9 8.184 1.625 0.355 0.592 0.875 0.500 CB 1.375 9 residues pruned to eliminate duplicates Z: 7 4.215 1.458 0.072 0.560 1.000 0.833 CB 1.039 Z: 8 4.751 1.742 0.086 0.385 0.857 0.429 CB 1.252 6 1.511 1.407 0.529 0.265 0.600 0.400 O 0.685 ? Z: 13 3.606 1.455 0.197 0.231 0.667 0.417 CB 1.227 Z: 7 6.545 1.695 0.747 0.341 0.833 0.500 CB 1.287 Z: 6 2.109 1.610 0.056 0.371 0.800 0.200 CB 0.796 Z: 6 5.408 1.948 1.073 0.254 0.600 0.600 N 1.324 Z: 9 4.718 1.783 0.514 0.177 0.625 0.500 N 1.460 Z: 6 3.500 1.565 0.645 0.471 0.800 0.000 CB 0.783 Z: 6 2.397 1.802 0.034 0.250 0.800 0.600 CB 0.959 Z: 6 3.100 1.637 -0.066 0.469 0.800 0.400 CB 1.169 Z: 6 3.845 1.667 0.476 0.150 0.800 0.200 O 1.344 Z: 8 3.948 1.941 0.739 0.308 0.429 0.429 CB 1.277 Z: 8 5.147 1.658 0.176 0.387 0.857 0.571 CB 1.314 8 residues pruned to eliminate duplicates Z: 7 3.179 1.644 0.307 0.205 0.667 0.000 O 1.285 Z: 7 4.139 1.278 0.911 0.397 0.833 0.333 CB 0.925 6 0.917 1.233 0.179 0.372 0.600 0.400 CB 0.540 ? Z: 9 14.581 1.813 0.469 0.803 1.000 0.625 N 1.486 11 residues pruned to eliminate duplicates Z: 6 4.134 1.560 0.296 0.557 0.800 0.600 O 1.081 Z: 7 6.070 1.413 0.391 0.662 1.000 0.333 O 1.085 Z: 6 2.195 1.598 0.613 0.372 0.600 0.600 CB 0.728 Z: 6 2.566 1.277 0.652 0.420 0.600 0.400 N 0.986 Z: 6 8.490 2.090 1.164 0.486 0.800 0.400 O 1.064 Z: 6 2.342 1.543 -0.065 0.356 0.800 0.400 O 1.060 Z: 8 12.021 1.792 0.566 0.816 0.857 0.714 CB 1.435 7 1.242 1.355 0.465 0.248 0.333 0.333 N 1.025 ? Z: 8 8.841 1.777 0.227 0.579 1.000 0.571 O 1.421 15 residues pruned to eliminate duplicates Z: 6 2.514 1.238 0.485 0.282 0.800 0.600 CB 0.977 Z: 6 5.586 2.039 -0.001 0.417 0.800 0.400 O 1.672 6 1.027 1.335 0.075 0.285 0.600 0.600 CB 0.679 ? Z: 7 3.678 1.482 0.224 0.246 0.833 0.167 N 1.333 Z: 13 3.379 1.548 0.659 0.198 0.500 0.250 CB 1.088 6 1.998 1.127 0.075 0.327 1.000 0.600 CB 0.892 ? Z: 9 10.180 1.685 0.301 0.796 1.000 0.875 N 1.267 9 residues pruned to eliminate duplicates Z: 8 2.298 1.514 0.843 0.182 0.571 0.143 CB 0.798 Z: 8 9.356 2.225 0.339 0.415 0.714 0.429 N 1.817 Z: 6 3.187 1.182 0.595 0.567 0.800 0.600 CB 0.886 Z: 7 3.487 1.792 0.005 0.240 0.833 0.333 CB 1.282 7 residues pruned to eliminate duplicates Z: 8 4.184 1.961 0.641 0.162 0.571 0.143 N 1.300 Z: 12 4.879 1.648 -0.092 0.348 0.909 0.545 CB 1.275 Z: 14 9.650 1.747 0.227 0.521 0.846 0.385 CB 1.444 13 residues pruned to eliminate duplicates Z: 10 13.231 1.815 0.293 0.852 1.000 0.778 N 1.390 10 residues pruned to eliminate duplicates 8 1.725 1.518 0.251 0.098 0.714 0.571 CB 0.804 ? Z: 9 5.118 1.636 0.481 0.308 0.750 0.375 N 1.232 7 1.987 1.936 0.354 0.277 0.500 0.333 N 0.797 ? Z: 6 2.515 1.783 -0.228 0.296 0.800 0.600 CB 1.282 Z: 7 3.207 1.650 0.208 0.384 0.667 0.500 O 1.114 Z: 8 2.539 1.480 0.205 0.127 0.714 0.143 O 1.201 Z: 6 2.093 1.963 0.171 0.172 0.400 0.200 N 1.515 Using tripeptides from previous cycle as seeds Z: 6 5.575 1.642 0.120 0.538 1.000 0.400 CB 1.307 Z: 8 4.912 1.850 0.234 0.374 0.857 0.429 CB 1.085 Z: 8 4.984 2.187 0.389 0.411 0.571 0.429 CB 1.191 Z: 10 12.218 2.133 0.809 0.686 0.778 0.111 CB 1.144 7 residues pruned to eliminate duplicates Z: 6 10.095 2.594 0.792 0.540 0.800 0.200 CB 1.167 6 residues pruned to eliminate duplicates Z: 11 3.751 1.949 0.329 0.230 0.600 0.100 CB 1.045 Z: 6 4.777 1.824 0.275 0.652 0.800 0.400 CB 0.997 Z: 7 3.858 1.681 0.159 0.421 0.667 0.500 CB 1.316 7 1.614 1.490 -0.237 0.265 0.667 0.333 CB 1.136 ? Z: 6 3.688 1.463 0.461 0.213 1.000 0.200 CB 1.083 Z: 6 2.994 1.288 0.369 0.386 0.800 0.400 CB 1.071 6 1.901 1.391 0.032 0.619 1.000 0.400 CB 0.529 ? Z: 7 5.812 1.514 0.195 0.770 1.000 0.500 CB 1.033 Z: 7 4.008 1.154 0.589 0.616 1.000 0.667 N 0.800 Z: 6 2.425 1.207 0.038 0.355 1.000 0.600 N 1.013 Z: 8 5.814 1.498 0.414 0.509 0.857 0.143 O 1.200 17 residues pruned to eliminate duplicates Z: 7 6.751 2.010 0.279 0.356 0.833 0.667 CB 1.503 7 residues pruned to eliminate duplicates Z: 9 4.361 1.769 0.066 0.298 0.875 0.250 CB 1.170 9 residues pruned to eliminate duplicates Z: 6 3.242 1.942 -0.070 0.469 0.600 0.600 CB 1.380 6 residues pruned to eliminate duplicates Z: 6 3.271 2.080 0.108 0.291 0.600 0.200 CB 1.337 Z: 9 12.874 2.078 0.473 0.750 0.750 0.500 CB 1.586 8 residues pruned to eliminate duplicates Z: 7 11.681 2.228 0.416 0.784 0.667 0.500 N 1.766 9 residues pruned to eliminate duplicates Z: 8 15.984 2.259 0.684 0.589 0.857 0.571 CB 1.701 Z: 8 14.546 2.099 0.621 0.732 0.857 0.857 CB 1.531 Z: 8 11.410 2.218 0.285 0.834 0.714 0.714 CB 1.588 8 residues pruned to eliminate duplicates Z: 8 11.950 2.126 0.447 0.702 0.714 0.429 N 1.709 Z: 9 3.251 1.411 0.159 0.444 0.750 0.500 O 0.993 Z: 6 2.041 1.454 1.123 0.180 0.400 0.000 O 1.087 8 residues pruned to eliminate duplicates Z: 7 6.959 2.004 0.269 0.470 1.000 0.667 CB 1.151 9 residues pruned to eliminate duplicates Z: 7 7.066 1.964 0.224 0.419 1.000 0.667 CB 1.306 7 residues pruned to eliminate duplicates Z: 8 9.684 1.929 0.358 0.723 0.857 0.571 N 1.334 12 residues pruned to eliminate duplicates Z: 7 12.250 2.147 0.308 0.672 1.000 0.333 CB 1.519 8 residues pruned to eliminate duplicates Z: 6 5.709 2.118 -0.054 0.729 0.800 0.800 CB 1.296 6 residues pruned to eliminate duplicates Z: 9 7.853 2.051 0.117 0.523 0.750 0.125 CB 1.580 7 residues pruned to eliminate duplicates Z: 9 9.348 1.698 0.438 0.732 0.875 0.875 N 1.256 10 residues pruned to eliminate duplicates Z: 9 10.801 1.746 0.490 0.761 0.875 0.625 N 1.331 9 residues pruned to eliminate duplicates Z: 7 6.866 2.013 0.135 0.522 0.833 0.667 N 1.441 Z: 8 8.359 1.895 0.491 0.654 0.714 0.571 O 1.356 7 residues pruned to eliminate duplicates Z: 8 11.043 1.860 0.661 0.723 0.857 0.571 CB 1.288 8 residues pruned to eliminate duplicates Z: 8 14.241 1.999 0.683 0.655 0.857 0.571 CB 1.616 8 residues pruned to eliminate duplicates Z: 7 12.590 2.045 0.557 0.743 0.833 0.667 CB 1.558 7 residues pruned to eliminate duplicates Z: 6 5.724 1.823 0.498 0.460 0.800 0.200 CB 1.221 Z: 6 5.764 1.747 0.291 0.502 0.800 0.200 O 1.427 7 residues pruned to eliminate duplicates Z: 7 6.659 2.139 0.154 0.617 0.667 0.500 CB 1.480 Z: 7 6.555 2.108 0.082 0.671 0.667 0.333 CB 1.503 7 residues pruned to eliminate duplicates Z: 8 4.432 2.108 0.159 0.270 0.571 0.143 CB 1.558 8 residues pruned to eliminate duplicates Z: 6 5.671 2.116 0.493 0.655 0.600 0.400 CB 1.158 6 residues pruned to eliminate duplicates Z: 6 4.520 2.183 -0.102 0.623 0.600 0.400 CB 1.530 6 residues pruned to eliminate duplicates Z: 7 8.484 2.068 0.313 0.603 0.833 0.333 CB 1.387 7 residues pruned to eliminate duplicates Z: 9 16.408 1.970 0.230 0.869 1.000 1.000 CB 1.748 8 residues pruned to eliminate duplicates Z: 9 14.057 1.944 0.177 0.817 1.000 0.625 CB 1.648 9 residues pruned to eliminate duplicates Z: 7 7.602 2.034 0.206 0.703 0.667 0.500 CB 1.578 7 residues pruned to eliminate duplicates Z: 7 14.272 2.071 0.722 0.706 1.000 0.500 CB 1.354 7 residues pruned to eliminate duplicates Z: 8 7.967 1.707 0.715 0.703 0.857 0.571 CB 0.998 8 residues pruned to eliminate duplicates Z: 6 3.927 1.716 0.538 0.464 0.600 0.400 CB 1.150 6 residues pruned to eliminate duplicates Z: 16 7.822 1.625 0.367 0.479 0.733 0.333 CB 1.266 16 residues pruned to eliminate duplicates 161 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 13 D: 7 E: 6 F: 6 G: 6 H: 6 I: 7 J: 9 K: 11 L: 7 M: 7 N: 7 O: 8 P: 8 Q: 7 R: 7 S: 8 T: 8 U: 7 CC for partial structure against native data = 12.06 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.575, Connect. = 0.654 for dens.mod. cycle 1 = 0.300, Contrast = 0.657, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.675, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.655, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.643, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.635, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.628, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.624, Connect. = 0.721 for dens.mod. cycle 8 = 0.300, Contrast = 0.620, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.618, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2016 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 506 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 5.931 2.192 0.434 0.254 0.500 0.125 N 1.769 B: 6 16.440 2.739 -0.005 0.756 1.000 0.800 O 2.147 C: 12 4.892 1.663 0.356 0.324 0.727 0.364 CB 1.092 D: 8 8.927 2.230 0.266 0.512 0.857 0.429 CB 1.379 7 residues pruned to eliminate duplicates E: 7 8.811 2.418 0.177 0.824 0.833 0.333 CB 1.146 F: 6 5.846 2.119 0.332 0.476 0.600 0.400 CB 1.582 G: 8 9.415 2.042 0.872 0.803 0.857 0.714 CB 0.833 H: 7 6.658 2.413 0.369 0.250 0.833 0.500 CB 1.316 I: 6 6.132 2.314 0.295 0.230 0.600 0.400 CB 2.088 J: 8 4.493 1.792 0.195 0.851 0.714 0.714 CB 0.821 K: 7 4.107 1.630 0.100 0.711 0.833 0.833 O 0.927 L: 6 5.715 2.051 0.550 0.288 0.600 0.600 O 1.702 M: 6 4.749 1.952 0.220 0.491 0.600 0.600 N 1.500 N: 8 3.378 1.927 0.535 0.240 0.429 0.286 CB 1.361 8 residues pruned to eliminate duplicates 6 1.937 1.669 0.384 0.100 0.600 0.200 CB 1.042 ? O: 7 8.641 1.937 0.243 0.671 0.833 0.833 N 1.502 P: 7 13.948 2.359 0.080 0.721 1.000 0.833 CB 1.829 15 residues pruned to eliminate duplicates Q: 8 7.254 2.164 0.286 0.809 0.857 0.857 CB 0.878 8 residues pruned to eliminate duplicates R: 7 4.297 2.026 -0.016 0.434 1.000 0.500 CB 0.942 S: 8 3.971 1.770 0.151 0.313 0.714 0.429 CB 1.268 T: 7 5.446 1.561 0.368 0.496 0.833 0.667 CB 1.254 U: 6 14.268 2.276 0.575 0.830 0.800 0.800 CB 1.673 V: 6 9.914 1.906 0.013 0.811 1.000 0.600 CB 1.752 W: 7 6.252 1.685 0.369 0.343 0.833 0.667 C 1.574 X: 7 4.903 1.927 0.166 0.412 0.667 0.667 O 1.465 Y: 9 3.485 1.549 0.322 0.264 0.875 0.625 CB 0.901 Z: 7 7.214 2.103 -0.231 0.609 1.000 0.667 CB 1.642 Z: 6 5.674 1.565 0.206 0.631 1.000 0.800 CB 1.189 Z: 9 3.170 1.628 0.687 0.292 0.375 0.375 CB 1.374 9 residues pruned to eliminate duplicates Z: 6 2.733 1.224 0.745 0.299 0.800 0.400 O 0.895 7 1.724 1.434 0.155 0.331 0.667 0.333 CB 0.768 ? Z: 7 8.108 2.481 -0.149 0.834 1.000 0.833 CB 1.175 7 residues pruned to eliminate duplicates Z: 7 3.457 1.598 0.163 0.368 0.667 0.333 CB 1.312 Z: 6 11.337 2.493 0.132 0.560 0.800 0.600 N 2.119 6 residues pruned to eliminate duplicates Z: 8 11.333 1.819 0.271 0.838 1.000 0.714 CB 1.385 Z: 7 5.479 1.883 0.138 0.495 0.833 0.667 CB 1.259 Z: 11 6.161 1.674 0.404 0.345 0.800 0.600 CB 1.226 Z: 8 8.059 1.724 0.325 0.756 0.857 0.714 CB 1.239 Z: 7 13.296 2.525 0.165 0.607 1.000 0.500 CB 1.667 6 residues pruned to eliminate duplicates Z: 6 6.487 1.621 0.791 0.485 0.800 0.800 N 1.268 Z: 11 3.846 1.558 0.393 0.197 0.600 0.300 N 1.341 Z: 11 2.838 2.035 0.704 0.240 0.400 0.200 CB 0.875 Z: 6 5.150 1.711 0.412 0.573 0.800 0.200 CB 1.111 Z: 6 5.198 1.727 0.511 0.289 0.800 0.600 O 1.411 Z: 7 3.366 1.664 0.292 0.363 0.667 0.500 CB 1.110 Z: 6 2.492 1.478 -0.133 0.246 1.000 0.600 N 1.165 Z: 8 3.891 1.340 0.174 0.433 0.857 0.571 CB 1.170 Z: 9 4.930 1.848 1.060 0.222 0.500 0.375 CB 1.268 Z: 7 8.062 1.869 0.387 0.518 0.833 0.500 CB 1.497 Z: 9 2.770 1.690 0.339 0.179 0.500 0.250 O 1.275 Z: 8 5.808 1.604 0.372 0.353 0.857 0.857 O 1.364 6 1.521 1.900 0.475 0.309 0.400 0.200 CB 0.749 ? Z: 6 3.409 1.275 0.309 0.659 1.000 0.600 N 0.788 Z: 7 2.185 1.700 0.420 0.246 0.500 0.333 CB 0.990 Z: 8 4.280 1.771 0.772 0.298 0.714 0.429 CB 0.905 6 1.125 0.995 0.448 0.194 1.000 0.600 O 0.503 ? 6 1.704 1.296 0.321 0.449 0.400 0.400 O 1.172 ? Z: 10 2.654 1.363 0.483 0.181 0.778 0.333 N 0.827 Z: 6 2.700 1.740 0.228 0.126 0.800 0.400 CB 1.129 Z: 9 3.353 1.430 0.102 0.315 1.000 0.375 CB 0.923 Z: 6 2.578 1.385 0.331 0.403 0.600 0.400 N 1.154 Z: 7 4.283 1.589 0.254 0.431 0.667 0.500 O 1.414 Z: 9 5.916 1.453 0.677 0.364 0.750 0.250 O 1.324 9 residues pruned to eliminate duplicates Z: 7 2.379 1.489 0.456 0.431 0.500 0.333 CB 0.962 Z: 8 3.753 1.782 0.397 0.205 0.714 0.429 CB 1.131 Z: 8 4.748 1.739 0.437 0.320 0.857 0.286 CB 1.022 Z: 6 2.247 1.266 0.491 0.381 0.600 0.200 CB 1.007 Z: 6 2.548 1.477 0.263 0.388 0.600 0.400 O 1.147 Z: 7 2.393 1.465 0.596 0.260 0.500 0.333 CB 1.100 Z: 6 3.262 1.477 0.741 0.487 0.800 0.400 CB 0.719 Z: 8 5.005 1.643 0.525 0.534 0.714 0.429 CB 1.022 8 residues pruned to eliminate duplicates Z: 8 2.466 1.787 0.135 0.244 0.571 0.286 CB 1.080 Z: 10 3.675 1.375 0.310 0.306 0.778 0.333 N 1.085 Z: 9 2.263 1.224 0.260 0.373 0.750 0.500 CB 0.792 Z: 7 10.378 1.974 0.615 0.855 0.833 0.833 O 1.177 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 2.936 1.728 0.154 0.364 0.833 0.167 CB 0.835 Z: 6 5.093 1.541 0.304 0.346 1.000 0.200 N 1.340 3 residues pruned to eliminate duplicates Z: 6 2.342 1.527 1.000 0.309 0.600 0.200 O 0.707 Z: 6 8.088 1.744 0.313 0.728 1.000 0.800 CB 1.287 Z: 6 7.184 1.821 0.111 0.665 1.000 0.800 CB 1.363 6 residues pruned to eliminate duplicates Z: 6 7.652 1.785 0.215 0.729 1.000 0.800 CB 1.284 6 residues pruned to eliminate duplicates Z: 6 5.845 1.728 0.813 0.427 0.600 0.400 O 1.501 6 residues pruned to eliminate duplicates Z: 6 4.741 1.606 0.296 0.409 0.800 0.200 N 1.402 Z: 7 6.070 1.985 -0.035 0.823 0.833 0.667 CB 1.174 Z: 10 8.945 1.756 0.205 0.698 0.889 0.556 CB 1.324 7 residues pruned to eliminate duplicates Z: 9 13.965 1.989 0.260 0.836 1.000 0.750 CB 1.474 18 residues pruned to eliminate duplicates Z: 9 19.019 2.040 0.651 0.826 1.000 0.625 CB 1.506 9 residues pruned to eliminate duplicates Z: 9 14.040 1.976 0.338 0.819 1.000 0.750 CB 1.424 9 residues pruned to eliminate duplicates Z: 10 8.747 1.793 0.729 0.673 0.778 0.667 CB 1.030 10 residues pruned to eliminate duplicates Z: 9 7.552 1.816 0.484 0.588 0.750 0.250 N 1.214 Z: 6 7.526 2.146 0.031 0.441 1.000 0.600 CB 1.617 Z: 7 9.388 2.511 0.675 0.762 0.667 0.333 CB 1.083 6 residues pruned to eliminate duplicates Z: 6 11.537 2.654 0.953 0.411 0.800 0.200 CB 1.365 7 residues pruned to eliminate duplicates Z: 8 8.423 2.417 0.697 0.618 0.571 0.143 CB 1.216 8 residues pruned to eliminate duplicates Z: 7 7.837 2.520 0.934 0.620 0.333 0.000 CB 1.760 10 residues pruned to eliminate duplicates Z: 8 2.774 1.309 0.074 0.346 0.857 0.429 CB 1.028 Z: 6 2.476 1.584 -0.102 0.590 0.800 0.400 CB 0.893 Z: 6 3.162 1.624 -0.190 0.627 1.000 0.400 CB 0.954 6 residues pruned to eliminate duplicates Z: 7 3.976 1.553 0.085 0.586 0.667 0.167 CB 1.332 6 residues pruned to eliminate duplicates Z: 6 4.991 1.534 0.238 0.714 1.000 0.400 CB 0.968 Z: 7 2.527 2.067 -0.145 0.283 0.667 0.167 CB 1.118 13 residues pruned to eliminate duplicates Z: 6 8.959 2.305 0.238 0.376 1.000 0.600 CB 1.604 7 residues pruned to eliminate duplicates Z: 7 18.163 2.674 0.355 0.706 0.833 0.667 CB 2.037 7 residues pruned to eliminate duplicates Z: 9 14.205 2.277 0.468 0.879 0.750 0.750 CB 1.453 8 residues pruned to eliminate duplicates Z: 8 14.735 2.439 0.628 0.811 0.714 0.571 CB 1.498 8 residues pruned to eliminate duplicates Z: 12 9.314 2.165 0.094 0.409 0.818 0.636 CB 1.594 12 residues pruned to eliminate duplicates Z: 8 18.430 2.460 0.425 0.739 0.857 0.714 CB 1.871 9 residues pruned to eliminate duplicates Z: 9 11.517 2.193 0.028 0.735 0.875 0.625 CB 1.672 8 residues pruned to eliminate duplicates Z: 6 2.624 1.616 -0.096 0.705 0.800 0.600 O 0.833 Z: 7 4.361 1.433 0.462 0.797 1.000 1.000 O 0.655 5 residues pruned to eliminate duplicates Z: 6 3.011 1.411 0.566 0.689 0.800 0.600 O 0.641 6 residues pruned to eliminate duplicates Z: 6 6.565 2.140 0.397 0.221 1.000 0.600 CB 1.362 5 residues pruned to eliminate duplicates Z: 7 8.524 2.039 -0.034 0.726 1.000 0.667 CB 1.441 Z: 7 4.090 1.793 -0.168 0.749 1.000 0.833 CB 0.896 7 residues pruned to eliminate duplicates Z: 9 6.817 1.986 0.218 0.409 0.875 0.625 CB 1.252 9 residues pruned to eliminate duplicates Z: 8 8.969 1.977 0.443 0.590 0.857 0.429 CB 1.273 8 residues pruned to eliminate duplicates Z: 6 10.689 2.091 0.684 0.711 1.000 0.400 CB 1.121 6 residues pruned to eliminate duplicates Z: 9 10.029 1.912 0.543 0.417 0.875 0.375 N 1.498 8 residues pruned to eliminate duplicates Z: 7 17.584 2.230 0.708 0.740 0.833 0.833 CB 1.823 7 residues pruned to eliminate duplicates Z: 7 23.246 2.253 0.611 0.866 1.000 1.000 CB 1.914 7 residues pruned to eliminate duplicates Z: 9 14.724 1.843 0.652 0.801 0.875 0.625 N 1.502 9 residues pruned to eliminate duplicates Z: 7 11.775 2.066 0.642 0.547 0.833 0.333 N 1.624 7 residues pruned to eliminate duplicates Z: 8 11.009 1.955 0.746 0.716 0.714 0.429 CB 1.404 8 residues pruned to eliminate duplicates Z: 7 2.894 1.759 0.653 0.102 0.500 0.000 CB 1.349 Z: 7 7.288 1.787 0.350 0.798 1.000 0.667 CB 0.951 7 residues pruned to eliminate duplicates Z: 8 6.538 1.814 0.260 0.664 0.857 0.429 CB 1.084 7 residues pruned to eliminate duplicates Z: 8 5.510 1.825 0.242 0.656 0.714 0.429 CB 1.113 8 residues pruned to eliminate duplicates 150 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 8 D: 7 E: 6 F: 9 G: 10 H: 6 I: 9 J: 6 K: 8 L: 7 M: 6 N: 10 O: 8 P: 8 Q: 7 R: 7 S: 7 T: 8 CC for partial structure against native data = 8.79 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.581, Connect. = 0.650 for dens.mod. cycle 1 = 0.300, Contrast = 0.682, Connect. = 0.670 for dens.mod. cycle 2 = 0.300, Contrast = 0.688, Connect. = 0.696 for dens.mod. cycle 3 = 0.300, Contrast = 0.670, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.656, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.648, Connect. = 0.716 for dens.mod. cycle 6 = 0.300, Contrast = 0.641, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.637, Connect. = 0.723 for dens.mod. cycle 8 = 0.300, Contrast = 0.633, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.630, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2005 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 513 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.013 2.280 0.577 0.381 0.714 0.571 CB 1.673 B: 7 5.149 2.450 0.311 0.288 0.500 0.333 CB 1.661 7 residues pruned to eliminate duplicates C: 6 7.411 1.907 0.594 0.811 1.000 0.600 CB 0.832 D: 8 14.418 2.298 0.620 0.505 0.857 0.571 CB 1.699 8 residues pruned to eliminate duplicates E: 6 4.282 2.359 -0.027 0.448 0.600 0.400 CB 1.466 F: 8 5.337 1.850 0.502 0.295 0.714 0.571 N 1.278 G: 9 7.395 1.715 0.232 0.673 0.875 0.750 CB 1.206 H: 7 4.710 1.980 0.418 0.705 0.667 0.500 CB 0.853 I: 7 6.208 1.915 0.890 0.247 0.667 0.500 N 1.407 J: 6 4.465 1.580 0.730 0.298 0.800 0.400 N 1.144 K: 6 14.958 2.457 0.172 0.814 1.000 0.800 CB 1.768 L: 6 7.153 1.592 0.570 0.841 1.000 0.400 O 0.955 M: 6 4.343 2.493 -0.049 0.427 0.600 0.400 CB 1.473 N: 6 4.768 2.397 0.368 0.632 0.800 0.800 CB 0.718 O: 10 11.279 1.985 0.471 0.823 0.667 0.444 CB 1.461 P: 7 4.388 2.000 0.997 0.213 0.500 0.500 CB 1.259 Q: 6 4.263 2.332 0.088 0.294 0.600 0.400 CB 1.577 R: 6 4.554 2.149 0.605 0.507 0.400 0.400 CB 1.467 6 residues pruned to eliminate duplicates S: 7 4.233 1.615 0.813 0.371 0.500 0.333 CB 1.355 T: 11 7.850 1.730 0.729 0.309 0.700 0.400 N 1.465 U: 8 6.512 1.924 0.866 0.281 0.571 0.143 O 1.536 V: 7 3.030 1.424 1.049 0.259 0.500 0.500 O 1.118 W: 8 6.571 1.601 0.698 0.670 0.714 0.429 CB 1.093 X: 6 3.765 2.041 0.640 0.100 0.600 0.600 CB 1.397 Y: 12 6.147 1.637 0.777 0.334 0.727 0.455 CB 1.051 Z: 6 5.920 1.679 0.554 0.804 0.800 0.800 CB 0.972 Z: 6 7.584 1.951 0.834 0.654 0.600 0.600 N 1.369 Z: 6 3.707 1.720 0.268 0.405 0.800 0.600 CB 1.050 Z: 7 4.288 1.675 0.691 0.312 0.667 0.333 CB 1.141 Z: 8 3.774 1.669 0.339 0.212 0.714 0.571 CB 1.255 8 residues pruned to eliminate duplicates Z: 10 4.691 1.547 0.237 0.456 0.778 0.222 CB 1.098 Z: 6 3.303 1.484 0.517 0.410 0.600 0.600 CB 1.201 Z: 6 6.583 1.597 0.803 0.551 0.800 0.600 CA 1.216 Z: 7 3.658 1.695 0.565 0.083 0.667 0.000 N 1.448 Z: 7 2.842 1.458 0.239 0.227 0.667 0.500 CA 1.325 Z: 7 5.198 1.330 0.481 0.821 0.833 0.833 CB 0.979 Z: 9 4.125 1.780 0.593 0.277 0.625 0.375 CB 1.059 6 0.527 1.412 0.117 0.626 0.800 0.800 CB 0.166 ? Z: 8 8.999 1.944 0.236 0.744 0.857 0.857 CB 1.328 Z: 9 3.511 1.453 0.880 0.187 0.625 0.250 CB 1.058 Z: 6 3.076 1.447 0.162 0.383 0.800 0.400 O 1.159 Z: 11 11.256 1.695 0.372 0.822 0.900 0.800 CB 1.287 Z: 6 2.821 1.801 0.463 0.389 0.400 0.200 CB 1.346 Z: 7 3.507 1.436 0.103 0.401 0.833 0.667 O 1.204 Z: 8 2.166 1.530 0.174 0.336 0.571 0.571 CB 0.954 Z: 10 4.561 1.839 0.694 0.230 0.556 0.222 CB 1.203 Z: 6 5.817 1.360 0.535 0.566 1.000 0.600 N 1.169 Z: 10 8.165 1.680 0.358 0.777 0.889 0.444 CB 1.051 8 residues pruned to eliminate duplicates 9 1.653 1.700 0.223 0.163 0.375 0.375 CB 1.130 ? Z: 6 2.279 1.391 0.446 0.408 0.600 0.600 O 0.930 Z: 7 4.284 1.339 0.580 0.363 1.000 0.500 O 0.957 Z: 8 2.728 1.438 0.253 0.228 0.714 0.429 CB 1.101 Z: 7 3.452 1.520 0.197 0.352 0.667 0.333 N 1.364 Z: 9 3.321 1.289 0.517 0.290 0.750 0.500 O 1.014 9 residues pruned to eliminate duplicates Z: 6 2.065 1.092 0.590 0.558 0.600 0.600 C 0.838 Z: 6 3.649 1.867 0.001 0.266 1.000 0.400 N 1.140 Z: 7 2.669 1.543 0.751 0.083 0.667 0.333 CB 1.037 Z: 7 4.853 1.576 0.548 0.327 0.833 0.667 N 1.177 Z: 7 4.913 1.738 0.820 0.362 0.667 0.667 CB 1.104 Z: 6 2.709 1.612 0.081 0.299 0.800 0.600 O 1.088 6 1.918 1.333 -0.164 0.300 0.800 0.600 CB 1.203 ? Z: 8 8.162 2.156 0.652 0.392 0.714 0.714 CB 1.359 Z: 7 9.309 2.381 -0.124 0.627 0.833 0.833 O 1.940 Z: 7 3.432 1.588 0.008 0.326 0.833 0.667 O 1.271 7 residues pruned to eliminate duplicates 6 1.788 1.328 0.120 0.280 0.800 0.400 CB 0.861 ? Z: 6 3.374 1.747 0.791 0.616 0.400 0.400 CB 1.081 Z: 10 4.714 1.599 0.249 0.364 0.778 0.444 N 1.170 10 residues pruned to eliminate duplicates Z: 6 2.884 1.423 0.241 0.348 0.800 0.400 O 1.077 Z: 6 3.818 1.339 0.102 0.654 0.800 0.400 N 1.254 8 1.560 1.243 0.222 0.190 0.571 0.286 CB 0.985 ? Z: 7 3.383 1.408 0.005 0.548 0.833 0.667 CB 1.117 6 1.698 1.637 -0.153 0.317 0.600 0.200 CB 1.116 ? Z: 7 3.697 1.415 0.049 0.464 1.000 0.833 CB 1.054 Using tripeptides from previous cycle as seeds Z: 7 7.115 1.880 0.432 0.319 0.833 0.167 CB 1.580 Z: 6 3.718 1.699 -0.067 0.497 0.800 0.600 CB 1.315 Z: 6 2.421 1.746 0.087 0.294 0.600 0.400 CB 1.198 Z: 6 4.635 1.732 0.105 0.440 0.800 0.400 CB 1.441 14 residues pruned to eliminate duplicates Z: 6 3.644 1.440 0.250 0.424 0.800 0.400 O 1.225 Z: 6 2.360 1.505 0.408 0.139 0.600 0.200 O 1.300 Z: 6 3.160 1.518 0.077 0.317 0.800 0.200 O 1.323 6 residues pruned to eliminate duplicates Z: 10 5.284 1.884 -0.085 0.301 0.778 0.333 N 1.638 Z: 6 8.678 1.656 0.543 0.734 1.000 0.400 CB 1.231 Z: 6 5.634 1.589 0.303 0.692 1.000 0.600 CB 1.021 6 residues pruned to eliminate duplicates Z: 7 6.690 1.894 0.749 0.615 0.500 0.333 N 1.479 5 residues pruned to eliminate duplicates Z: 7 7.166 1.955 0.257 0.650 0.833 0.333 CB 1.242 7 residues pruned to eliminate duplicates Z: 6 8.267 1.822 0.473 0.695 1.000 0.200 CB 1.152 7 residues pruned to eliminate duplicates Z: 6 7.462 1.810 0.499 0.618 0.800 0.800 CB 1.375 Z: 10 7.097 1.768 0.495 0.757 0.889 0.556 CB 0.801 16 residues pruned to eliminate duplicates Z: 6 5.242 1.899 0.443 0.621 0.600 0.400 CB 1.272 Z: 6 10.979 1.971 0.602 0.788 1.000 0.600 CB 1.207 14 residues pruned to eliminate duplicates Z: 11 8.027 1.890 1.109 0.437 0.700 0.400 CB 0.971 Z: 8 13.189 1.963 0.866 0.699 0.857 0.571 CB 1.324 28 residues pruned to eliminate duplicates Z: 6 7.360 2.391 1.156 0.343 0.800 0.200 CB 0.947 6 residues pruned to eliminate duplicates Z: 6 5.900 2.447 0.757 0.406 0.800 0.400 CB 0.846 6 residues pruned to eliminate duplicates Z: 6 4.302 1.651 0.155 0.246 1.000 0.200 CB 1.354 Z: 6 3.130 1.654 0.391 0.217 0.800 0.400 CB 1.060 5 residues pruned to eliminate duplicates Z: 7 2.871 1.597 0.035 0.245 0.833 0.333 CB 1.142 7 residues pruned to eliminate duplicates Z: 7 3.548 1.702 0.022 0.535 0.667 0.333 CB 1.207 Z: 8 4.523 1.888 0.582 0.105 0.714 0.143 CB 1.325 8 residues pruned to eliminate duplicates Z: 9 6.028 2.038 0.808 0.161 0.625 0.250 CB 1.401 6 residues pruned to eliminate duplicates Z: 6 9.485 2.258 0.823 0.444 0.800 0.400 CB 1.365 12 residues pruned to eliminate duplicates Z: 7 6.010 2.497 0.297 0.223 0.667 0.333 CB 1.571 16 residues pruned to eliminate duplicates Z: 8 18.727 2.309 0.375 0.769 1.000 0.714 CB 1.756 13 residues pruned to eliminate duplicates Z: 9 16.226 2.174 0.721 0.886 0.750 0.750 CB 1.475 9 residues pruned to eliminate duplicates Z: 7 19.632 2.543 0.465 0.857 0.833 0.667 CB 1.903 8 residues pruned to eliminate duplicates Z: 8 14.529 2.271 0.400 0.593 0.857 0.571 CB 1.843 8 residues pruned to eliminate duplicates Z: 7 13.129 2.430 0.171 0.730 0.833 0.833 CB 1.838 7 residues pruned to eliminate duplicates Z: 8 10.082 2.312 0.221 0.649 0.714 0.714 CB 1.644 18 residues pruned to eliminate duplicates Z: 8 5.157 1.553 0.873 0.328 0.714 0.571 O 1.133 Z: 6 6.431 1.467 0.735 0.776 1.000 0.600 O 0.886 7 residues pruned to eliminate duplicates Z: 6 2.018 1.703 0.741 0.225 0.400 0.200 N 1.050 Z: 7 6.040 1.863 -0.133 0.742 1.000 0.500 CB 1.229 Z: 8 6.561 1.910 0.274 0.593 0.714 0.714 CB 1.305 7 residues pruned to eliminate duplicates Z: 8 5.889 1.900 0.306 0.559 0.714 0.429 CB 1.186 8 residues pruned to eliminate duplicates Z: 9 6.281 1.842 0.530 0.499 0.750 0.375 CB 1.052 9 residues pruned to eliminate duplicates Z: 7 5.392 1.663 0.797 0.517 0.667 0.333 N 1.086 7 residues pruned to eliminate duplicates Z: 6 7.890 1.882 0.177 0.743 1.000 0.800 O 1.282 Z: 7 15.882 1.807 0.707 0.899 1.000 0.833 CB 1.503 6 residues pruned to eliminate duplicates Z: 7 17.460 1.851 0.683 0.898 1.000 0.833 O 1.637 7 residues pruned to eliminate duplicates Z: 8 8.356 1.584 0.677 0.736 0.857 0.714 O 1.122 8 residues pruned to eliminate duplicates Z: 9 10.516 1.775 0.833 0.493 0.875 0.500 CB 1.316 9 residues pruned to eliminate duplicates Z: 8 5.685 1.850 0.493 0.635 0.714 0.429 CB 0.959 Z: 7 9.025 2.030 0.386 0.802 1.000 0.667 CB 1.006 8 residues pruned to eliminate duplicates Z: 8 8.795 1.844 0.435 0.699 1.000 0.571 CB 1.047 7 residues pruned to eliminate duplicates Z: 6 10.884 1.948 0.473 0.788 0.800 0.600 CB 1.647 6 residues pruned to eliminate duplicates Z: 6 10.625 2.008 0.165 0.764 1.000 0.400 CB 1.606 7 residues pruned to eliminate duplicates Z: 7 8.286 1.882 0.147 0.681 1.000 0.333 CB 1.326 6 residues pruned to eliminate duplicates 143 residues left after pruning, divided into chains as follows: A: 8 B: 11 C: 9 D: 11 E: 7 F: 6 G: 7 H: 7 I: 6 J: 6 K: 6 L: 8 M: 7 N: 7 O: 7 P: 7 Q: 8 R: 7 S: 8 CC for partial structure against native data = 10.22 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.564, Connect. = 0.646 for dens.mod. cycle 1 = 0.302, Contrast = 0.662, Connect. = 0.669 for dens.mod. cycle 2 = 0.303, Contrast = 0.688, Connect. = 0.698 for dens.mod. cycle 3 = 0.302, Contrast = 0.668, Connect. = 0.705 for dens.mod. cycle 4 = 0.303, Contrast = 0.658, Connect. = 0.711 for dens.mod. cycle 5 = 0.302, Contrast = 0.651, Connect. = 0.716 for dens.mod. cycle 6 = 0.303, Contrast = 0.644, Connect. = 0.719 for dens.mod. cycle 7 TimeTaking 173.8