++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:51:44 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1vqr-3.0-parrot-noncs/1vqr-3.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vqr-3.0-parrot-noncs/1vqr-3.0-parrot-noncs.ins Phases from ./1vqr-3.0-parrot-noncs/1vqr-3.0-parrot-noncs.phi Native data from ./1vqr-3.0-parrot-noncs/1vqr-3.0-parrot-noncs.hkl Listing output to ./1vqr-3.0-parrot-noncs/1vqr-3.0-parrot-noncs.lst Phases output to ./1vqr-3.0-parrot-noncs/1vqr-3.0-parrot-noncs.phs Poly-Ala trace output to ./1vqr-3.0-parrot-noncs/1vqr-3.0-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: C 1 2 1 Allowed origin shift code: 3 21657 Reflections read from file ./1vqr-3.0-parrot-noncs/1vqr-3.0-parrot-noncs.phi 21657 Reflections read from file ./1vqr-3.0-parrot-noncs/1vqr-3.0-parrot-noncs.hkl 21657 Unique data, highest resolution = 3.000 Angstroms Anisotropic scaling: intensities multiplied by 0.000128h^2 -0.000151k^2 +0.000286l^2 +0.000000kl +0.000319hl +0.000000hk 2420 Reflections with d > 3.200 and 0 in range 3.200 > d > 3.000 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 49 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.725 = 0.300, Contrast = 0.297, Connect. = 0.561 for dens.mod. cycle 1 = 0.300, Contrast = 0.381, Connect. = 0.596 for dens.mod. cycle 2 = 0.300, Contrast = 0.448, Connect. = 0.633 for dens.mod. cycle 3 = 0.300, Contrast = 0.468, Connect. = 0.644 for dens.mod. cycle 4 = 0.300, Contrast = 0.481, Connect. = 0.651 for dens.mod. cycle 5 = 0.300, Contrast = 0.491, Connect. = 0.655 for dens.mod. cycle 6 = 0.300, Contrast = 0.498, Connect. = 0.658 for dens.mod. cycle 7 = 0.300, Contrast = 0.504, Connect. = 0.660 for dens.mod. cycle 8 = 0.300, Contrast = 0.508, Connect. = 0.662 for dens.mod. cycle 9 = 0.300, Contrast = 0.511, Connect. = 0.663 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2398 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 714 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 2.340 1.483 0.003 0.383 0.800 0.600 N 0.996 B: 15 3.847 1.531 0.147 0.336 0.643 0.429 CB 1.089 C: 6 5.777 1.436 0.628 0.870 1.000 1.000 CB 0.807 D: 6 4.155 1.433 0.388 0.459 0.800 0.800 CB 1.218 E: 8 3.277 1.433 0.557 0.352 0.571 0.571 CB 1.140 F: 11 4.572 1.466 0.257 0.354 0.800 0.400 N 1.148 G: 7 2.286 1.451 0.216 0.244 0.667 0.500 N 1.067 H: 6 2.860 1.378 0.262 0.361 1.000 0.400 N 0.854 7 1.400 1.619 0.032 0.516 0.833 0.500 CB 0.404 ? I: 6 12.139 1.590 1.111 0.845 1.000 0.800 CB 1.202 J: 6 3.686 1.494 0.428 0.482 0.800 0.600 O 0.983 K: 9 2.951 1.463 0.737 0.223 0.500 0.375 CB 1.136 L: 8 3.236 1.501 0.404 0.457 0.714 0.571 CB 0.848 M: 14 6.363 1.344 0.541 0.492 0.769 0.462 N 1.116 N: 7 2.250 1.282 0.588 0.245 0.667 0.167 N 0.909 O: 8 3.258 1.477 0.123 0.373 0.714 0.571 CB 1.190 P: 9 4.240 1.516 0.558 0.287 0.875 0.375 N 0.922 Q: 13 4.601 1.418 0.829 0.560 0.583 0.500 CB 0.828 R: 8 3.056 1.423 0.559 0.336 0.571 0.429 O 1.090 S: 10 2.963 1.529 0.127 0.231 0.778 0.333 CB 1.008 T: 6 3.981 1.363 0.541 0.371 1.000 0.600 O 0.973 U: 6 4.170 1.128 0.367 0.742 1.000 0.600 O 0.973 V: 8 4.400 1.270 0.510 0.764 0.857 0.429 CB 0.800 W: 13 5.982 1.257 0.497 0.762 0.833 0.583 CB 0.872 X: 10 2.820 1.496 0.299 0.248 0.556 0.333 N 1.165 Y: 9 2.253 1.406 -0.083 0.301 0.750 0.500 CB 1.029 Z: 6 2.892 1.291 0.463 0.375 0.800 0.400 CB 0.978 Z: 6 2.935 1.449 0.596 0.337 0.600 0.400 CB 1.131 Z: 6 4.141 1.353 0.563 0.687 0.800 0.600 O 0.922 Z: 6 3.699 1.634 0.636 0.492 0.800 0.400 CB 0.780 Z: 9 3.390 1.432 0.169 0.372 0.625 0.375 CB 1.313 Z: 15 4.996 1.306 0.417 0.369 0.786 0.357 N 1.057 Z: 6 5.117 1.550 0.336 0.789 1.000 0.800 CB 0.858 6 1.359 1.473 0.390 0.340 0.800 0.400 CB 0.442 ? 7 1.351 1.548 0.400 0.095 0.333 0.333 CB 1.285 ? Z: 6 4.390 1.431 0.495 0.463 0.800 0.800 CB 1.191 Z: 8 3.106 1.361 0.224 0.469 0.714 0.429 O 1.018 Z: 7 2.745 1.482 0.651 0.225 0.500 0.333 O 1.264 Z: 12 2.342 1.419 0.162 0.312 0.818 0.636 CB 0.645 7 1.552 1.433 0.654 0.083 0.500 0.167 N 0.917 ? Z: 6 2.456 1.450 0.032 0.286 0.800 0.600 CB 1.167 Z: 7 3.663 1.383 0.219 0.401 0.833 0.667 O 1.181 Z: 9 6.781 1.511 0.823 0.398 0.875 0.625 CB 1.107 Z: 6 2.852 1.461 0.021 0.329 0.800 0.600 O 1.290 Z: 7 2.577 1.477 0.395 0.341 0.667 0.500 CB 0.911 8 1.894 1.320 0.276 0.203 0.571 0.429 O 1.058 ? Z: 9 3.735 1.538 0.715 0.461 0.750 0.500 CB 0.694 Z: 10 2.244 1.268 0.180 0.188 0.667 0.333 CB 1.091 Z: 6 2.393 1.322 0.282 0.702 0.800 0.400 CB 0.657 Z: 7 2.563 1.220 0.655 0.352 0.833 0.333 N 0.730 Z: 10 3.859 1.312 0.577 0.425 0.778 0.556 CB 0.864 Z: 6 3.188 1.383 0.320 0.493 0.800 0.600 N 0.982 Z: 9 2.869 1.307 -0.074 0.525 1.000 0.500 CB 0.817 Z: 9 3.909 1.468 0.437 0.263 0.750 0.750 CB 1.145 Z: 7 3.987 1.447 0.920 0.244 0.667 0.333 CB 1.182 Z: 8 2.707 1.344 0.691 0.214 0.571 0.429 CB 1.104 6 1.122 1.259 0.626 0.400 0.800 0.600 CB 0.340 ? Z: 6 3.011 1.441 0.073 0.618 0.800 0.600 CB 0.974 4 residues pruned to eliminate duplicates Z: 11 3.313 1.452 0.560 0.203 0.700 0.400 CB 0.940 Z: 6 2.402 1.251 0.400 0.422 0.600 0.400 O 1.109 Z: 9 7.234 1.350 0.538 0.826 1.000 0.750 CB 0.928 Z: 12 4.360 1.350 0.458 0.316 0.727 0.273 CB 1.126 Z: 7 2.878 1.215 0.772 0.360 0.667 0.333 N 0.951 Z: 7 3.069 1.447 0.530 0.400 0.667 0.500 O 0.944 Z: 6 2.898 1.499 0.043 0.351 0.800 0.400 CB 1.217 Z: 6 3.599 1.336 0.628 0.815 1.000 0.600 CB 0.563 Z: 9 2.402 0.995 0.579 0.405 0.875 0.500 CB 0.683 Z: 16 4.126 1.421 0.449 0.276 0.667 0.400 CB 1.000 Z: 7 2.010 1.194 0.265 0.783 1.000 0.833 N 0.424 Z: 9 3.349 1.455 0.722 0.299 0.625 0.500 O 0.946 Z: 12 2.951 1.455 0.368 0.284 0.818 0.545 CB 0.697 Z: 6 3.860 1.460 0.185 0.656 0.800 0.600 CB 1.079 Z: 11 3.713 1.337 0.266 0.213 0.800 0.400 N 1.216 Z: 9 3.682 1.232 0.214 0.352 1.000 0.375 N 1.021 Z: 7 6.228 1.478 0.751 0.492 0.833 0.500 CB 1.188 Z: 7 5.096 1.198 0.794 0.758 0.833 0.833 N 0.924 Z: 8 2.333 1.309 0.359 0.401 0.857 0.571 CB 0.642 11 1.985 1.335 0.474 0.137 0.500 0.300 CB 1.002 ? Z: 11 2.327 1.548 0.137 0.150 0.600 0.400 CB 1.073 Z: 6 2.609 1.545 0.140 0.386 0.800 0.400 CB 0.935 Z: 8 2.688 1.317 0.703 0.320 0.571 0.286 N 0.966 Z: 6 7.004 1.318 0.910 0.810 1.000 0.800 O 0.950 Z: 8 2.832 1.407 0.105 0.247 0.857 0.714 O 1.076 9 1.537 1.429 0.109 0.187 0.500 0.250 CB 0.998 ? Z: 6 2.831 1.085 0.886 0.458 0.800 0.600 N 0.807 Z: 6 3.188 1.321 0.691 0.338 0.800 0.600 CB 0.953 Z: 7 5.120 1.562 0.670 0.799 0.667 0.333 CB 0.925 6 1.269 1.127 0.501 0.359 0.800 0.800 N 0.488 ? Z: 8 2.565 1.410 0.307 0.295 0.571 0.286 CB 1.157 6 1.099 1.350 0.314 0.177 0.400 0.400 CB 1.023 ? Z: 7 3.348 1.325 0.337 0.556 0.833 0.333 CB 0.876 Z: 8 4.545 1.203 0.584 0.794 0.714 0.714 N 0.974 Z: 8 2.351 1.478 0.496 0.265 0.714 0.143 CB 0.736 8 1.812 1.286 0.486 0.202 0.571 0.429 CB 0.893 ? Z: 6 2.813 1.153 0.205 0.621 1.000 0.600 N 0.808 Z: 12 3.434 1.440 0.262 0.229 0.636 0.455 CB 1.228 6 1.688 1.420 0.133 0.369 0.600 0.400 N 0.900 ? 6 1.960 1.374 0.332 0.297 0.800 0.400 CB 0.752 ? Z: 10 4.942 1.380 0.577 0.409 0.889 0.444 N 0.937 6 1.277 1.319 0.134 0.262 0.800 0.600 CB 0.626 ? Z: 6 4.498 1.311 0.599 0.809 0.800 0.600 CB 0.916 Z: 7 2.376 1.452 -0.106 0.377 0.833 0.500 CB 1.023 Z: 13 5.350 1.381 0.707 0.301 0.750 0.333 N 1.091 Z: 7 2.441 1.425 0.630 0.254 0.500 0.333 C 1.139 Z: 7 5.496 1.571 0.492 0.588 0.833 0.667 CB 1.056 6 1.393 1.214 -0.056 0.236 0.800 0.400 CB 0.924 ? Z: 7 2.093 1.244 0.259 0.416 0.667 0.667 O 0.893 Z: 9 5.017 1.407 0.373 0.474 1.000 0.750 CB 0.942 8 1.846 1.589 0.159 0.498 0.571 0.429 CB 0.664 ? Z: 6 2.021 1.551 0.120 0.349 0.600 0.400 CB 1.022 Z: 9 3.661 1.367 0.643 0.264 0.750 0.250 CB 1.006 Z: 7 2.460 1.289 0.633 0.333 0.667 0.500 N 0.858 Z: 6 7.573 1.671 0.385 0.808 1.000 0.800 N 1.119 Z: 6 3.474 1.255 0.562 0.452 1.000 0.600 CB 0.832 Z: 9 2.969 1.381 0.497 0.267 0.750 0.625 N 0.882 Z: 11 4.269 1.313 0.306 0.449 0.800 0.300 CB 1.036 Z: 6 2.239 1.321 0.451 0.292 0.800 0.400 CB 0.825 Z: 15 3.276 1.307 0.368 0.313 0.643 0.214 CB 0.937 Z: 6 7.567 1.539 0.567 0.831 1.000 1.000 CB 1.054 287 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 6 D: 6 E: 7 F: 8 G: 8 H: 13 I: 10 J: 6 K: 7 L: 9 M: 7 N: 8 O: 9 P: 12 Q: 6 R: 8 S: 15 T: 10 U: 9 V: 7 W: 6 X: 6 Y: 7 Z: 8 Z: 6 Z: 6 Z: 7 Z: 9 Z: 6 Z: 6 Z: 6 Z: 6 Z: 9 Z: 7 Z: 6 CC for partial structure against native data = 14.24 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.364, Connect. = 0.552 for dens.mod. cycle 1 = 0.300, Contrast = 0.425, Connect. = 0.574 for dens.mod. cycle 2 = 0.300, Contrast = 0.491, Connect. = 0.620 for dens.mod. cycle 3 = 0.300, Contrast = 0.509, Connect. = 0.635 for dens.mod. cycle 4 = 0.300, Contrast = 0.521, Connect. = 0.644 for dens.mod. cycle 5 = 0.300, Contrast = 0.527, Connect. = 0.651 for dens.mod. cycle 6 = 0.300, Contrast = 0.532, Connect. = 0.656 for dens.mod. cycle 7 = 0.300, Contrast = 0.535, Connect. = 0.659 for dens.mod. cycle 8 = 0.300, Contrast = 0.537, Connect. = 0.662 for dens.mod. cycle 9 = 0.300, Contrast = 0.538, Connect. = 0.665 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2532 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 687 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.226 1.509 0.275 0.288 1.000 0.800 CB 1.247 B: 13 4.230 1.691 0.131 0.225 0.750 0.333 CB 1.173 C: 7 6.504 1.753 0.487 0.576 0.667 0.500 CB 1.420 D: 6 2.959 1.673 0.032 0.466 0.600 0.600 CB 1.322 E: 10 4.882 1.589 0.591 0.324 0.667 0.444 CB 1.172 F: 6 3.705 1.775 0.380 0.352 0.800 0.600 CB 0.993 G: 8 5.436 1.551 0.586 0.777 0.857 0.857 CB 0.763 H: 9 4.010 1.581 0.325 0.379 0.750 0.625 O 1.027 I: 9 3.267 1.564 0.087 0.289 0.750 0.500 N 1.148 J: 8 5.680 1.547 0.295 0.375 1.000 0.429 CB 1.224 K: 8 4.004 1.679 1.296 0.181 0.429 0.143 N 1.344 L: 6 3.323 1.654 -0.103 0.473 1.000 0.600 CB 1.029 M: 6 4.323 1.553 0.536 0.618 0.600 0.400 O 1.209 N: 6 8.086 1.490 0.856 0.802 1.000 0.800 CA 1.005 O: 7 3.901 1.251 0.477 0.524 0.833 0.500 O 1.010 P: 10 5.297 1.501 0.322 0.481 0.889 0.333 N 1.020 Q: 9 7.284 1.655 0.138 0.486 1.000 0.875 CB 1.387 R: 6 3.393 1.864 -0.101 0.505 1.000 0.400 CB 0.901 S: 8 4.649 1.491 0.371 0.487 0.714 0.286 CB 1.220 16 residues pruned to eliminate duplicates 6 1.786 1.490 -0.111 0.344 0.800 0.400 CB 0.892 ? T: 8 3.513 1.591 0.368 0.209 0.714 0.286 CB 1.204 U: 7 3.022 1.436 0.285 0.374 0.667 0.500 N 1.147 V: 9 6.441 1.655 0.774 0.524 0.750 0.375 CB 1.010 W: 12 2.667 1.377 0.194 0.453 0.545 0.182 CB 0.941 X: 8 2.699 1.292 0.298 0.266 0.714 0.429 C 1.112 Y: 6 4.268 1.431 0.728 0.574 0.800 0.400 CB 0.899 5 residues pruned to eliminate duplicates Z: 8 4.683 1.627 0.463 0.298 0.857 0.429 CB 1.087 Z: 8 4.849 1.622 0.009 0.439 0.857 0.429 CB 1.391 Z: 6 5.235 1.774 0.429 0.296 0.800 0.400 N 1.451 Z: 6 3.898 1.854 -0.064 0.338 0.800 0.400 CB 1.498 7 1.945 1.611 0.140 0.314 0.667 0.333 CB 0.796 ? Z: 6 2.718 1.527 0.219 0.336 0.800 0.400 CB 0.976 Z: 12 6.516 1.704 0.504 0.567 0.727 0.455 CB 0.988 Z: 6 5.090 1.744 0.209 0.527 0.800 0.600 CB 1.314 Z: 6 2.752 1.473 0.026 0.458 0.800 0.400 O 1.063 Z: 8 3.560 1.599 0.181 0.442 0.714 0.286 CB 1.060 Z: 14 4.800 1.730 0.268 0.271 0.615 0.385 CB 1.279 7 1.453 1.450 0.056 0.251 0.500 0.333 N 1.032 ? Z: 6 5.905 1.473 0.587 0.632 0.800 0.400 C 1.248 Z: 8 3.219 1.693 0.469 0.313 0.571 0.286 CB 1.053 Z: 11 2.538 1.420 0.379 0.282 0.500 0.200 O 1.048 Z: 7 2.804 1.551 -0.088 0.390 0.833 0.500 O 1.092 Z: 10 3.483 1.434 0.463 0.268 0.667 0.222 CB 1.080 8 residues pruned to eliminate duplicates Z: 7 2.558 1.505 0.621 0.493 0.500 0.333 N 0.862 Z: 10 3.676 1.523 0.526 0.284 0.778 0.333 CB 0.865 8 residues pruned to eliminate duplicates Z: 8 3.273 1.474 0.230 0.419 0.857 0.286 CB 0.866 Z: 7 4.278 1.510 0.286 0.362 0.833 0.500 CB 1.252 8 residues pruned to eliminate duplicates Z: 6 7.720 1.719 0.610 0.811 0.800 0.800 CB 1.189 6 1.167 1.317 0.207 0.362 0.600 0.400 CB 0.635 ? Z: 6 3.325 1.375 0.311 0.469 0.800 0.800 O 1.064 Z: 6 3.276 1.275 0.510 0.447 0.800 0.400 O 1.004 Z: 9 3.114 1.475 0.552 0.313 0.500 0.375 CA 1.183 8 residues pruned to eliminate duplicates Z: 6 3.626 1.513 0.269 0.501 1.000 0.600 CB 0.843 8 1.668 1.326 0.235 0.199 0.571 0.429 CB 0.963 ? 7 1.758 1.294 0.239 0.239 0.667 0.500 N 0.909 ? Z: 9 9.545 1.772 0.301 0.805 1.000 0.625 CB 1.121 Z: 6 2.285 1.421 0.334 0.261 0.600 0.600 O 1.181 Z: 6 3.857 1.585 0.634 0.483 0.600 0.600 CB 1.128 Z: 7 3.363 1.550 0.069 0.358 0.833 0.667 CB 1.158 7 1.803 1.252 0.260 0.318 0.833 0.500 N 0.684 ? Z: 11 4.576 1.627 0.460 0.217 0.700 0.200 N 1.214 Z: 10 6.664 1.802 0.220 0.467 0.889 0.556 CB 1.176 6 residues pruned to eliminate duplicates Z: 12 2.935 1.422 0.374 0.222 0.636 0.455 CB 0.986 Z: 6 4.236 1.380 0.260 0.573 1.000 0.800 CB 1.016 Z: 7 2.727 1.607 -0.087 0.248 0.833 0.667 N 1.217 Z: 7 2.874 1.645 -0.146 0.558 0.667 0.500 O 1.183 6 1.496 1.201 0.149 0.456 0.800 0.600 N 0.634 ? Z: 9 3.177 1.457 0.536 0.265 0.625 0.375 CB 1.049 Z: 8 5.420 1.509 0.214 0.776 1.000 0.571 CB 0.877 Z: 9 4.291 1.569 0.641 0.406 0.625 0.500 CB 1.041 Z: 10 3.109 1.459 0.017 0.274 0.778 0.444 CB 1.160 7 residues pruned to eliminate duplicates 7 1.339 1.186 0.090 0.433 0.833 0.500 N 0.544 ? Z: 7 4.380 1.658 0.149 0.333 0.833 0.667 CB 1.352 Z: 6 5.531 1.893 0.156 0.614 0.800 0.600 CB 1.268 Z: 6 2.403 1.318 0.047 0.578 0.800 0.400 O 0.904 Z: 7 3.730 1.584 0.173 0.435 0.833 0.333 N 1.052 10 1.889 1.516 -0.362 0.360 0.889 0.444 CB 0.852 ? 6 1.707 1.276 0.346 0.377 0.600 0.400 CB 0.844 ? Z: 7 2.729 1.562 0.424 0.382 0.500 0.333 O 1.135 Z: 8 5.702 1.775 0.567 0.427 0.714 0.571 CB 1.171 8 residues pruned to eliminate duplicates 6 0.807 1.439 0.166 0.277 0.400 0.400 N 0.692 ? 6 1.661 1.418 0.168 0.325 0.600 0.400 CB 0.906 ? Z: 10 3.703 1.495 0.408 0.243 0.778 0.333 N 1.015 Z: 7 2.106 1.462 0.230 0.247 0.833 0.333 CB 0.768 Z: 11 6.768 1.777 0.469 0.485 0.700 0.300 CB 1.190 Z: 7 11.833 1.642 0.734 0.818 1.000 1.000 CB 1.288 7 residues pruned to eliminate duplicates Z: 6 2.965 1.177 0.545 0.658 0.800 0.800 N 0.787 Z: 6 2.964 1.519 0.508 0.299 1.000 0.400 N 0.725 Z: 7 4.058 1.466 0.341 0.355 0.833 0.500 CB 1.183 Z: 6 4.975 1.649 0.618 0.417 0.800 0.400 CB 1.137 7 residues pruned to eliminate duplicates Z: 6 2.201 1.445 0.462 0.295 0.600 0.200 N 0.976 Z: 8 4.014 1.484 0.245 0.339 0.857 0.429 CB 1.141 Z: 8 2.876 1.489 0.037 0.378 0.714 0.571 CB 1.123 6 1.708 1.311 0.571 0.543 0.800 0.600 N 0.444 ? Z: 8 3.756 1.781 0.633 0.216 0.714 0.286 CB 0.954 Z: 10 3.190 1.452 0.276 0.378 0.889 0.444 CB 0.735 Z: 6 2.546 1.463 0.397 0.289 0.800 0.600 CB 0.882 Z: 13 6.163 1.314 0.856 0.480 0.750 0.417 CB 0.992 6 residues pruned to eliminate duplicates Z: 7 4.098 1.447 0.153 0.575 0.833 0.667 CB 1.119 Z: 10 3.977 1.398 0.586 0.281 0.889 0.333 CB 0.862 Z: 6 3.171 1.438 0.473 0.659 0.800 0.400 CB 0.722 Z: 6 3.990 1.301 0.645 0.688 0.800 0.600 CB 0.877 Z: 8 3.034 1.455 0.648 0.211 0.714 0.429 CB 0.941 Z: 7 3.236 1.243 0.298 0.524 0.833 0.667 C 0.960 5 residues pruned to eliminate duplicates Z: 10 3.514 1.369 0.384 0.356 0.778 0.333 CB 0.929 Z: 8 3.658 1.409 0.352 0.453 0.714 0.571 CB 1.066 Z: 6 8.508 1.880 0.181 0.825 1.000 0.600 CB 1.294 6 residues pruned to eliminate duplicates 10 1.863 1.201 0.941 0.245 0.667 0.444 CB 0.536 ? Z: 10 4.345 1.510 0.584 0.343 0.778 0.222 CB 0.924 Z: 12 4.764 1.611 0.306 0.396 0.818 0.727 CB 0.931 Z: 10 3.199 1.455 0.336 0.333 0.667 0.333 CB 0.989 Z: 9 2.262 1.368 -0.017 0.367 0.625 0.375 O 1.097 Z: 8 2.921 1.404 0.401 0.346 0.857 0.571 CB 0.774 Z: 9 2.346 1.486 0.362 0.271 0.625 0.250 CB 0.850 Z: 8 3.038 1.356 0.058 0.490 0.714 0.429 O 1.132 Z: 12 3.131 1.470 0.302 0.207 1.000 0.909 CB 0.697 Z: 17 6.246 1.705 0.195 0.328 0.750 0.312 CB 1.234 14 residues pruned to eliminate duplicates Z: 12 2.544 1.473 0.221 0.359 0.818 0.545 CB 0.606 Z: 6 4.005 1.555 0.637 0.568 0.800 0.600 CB 0.823 Z: 8 3.036 1.552 0.327 0.299 0.857 0.286 CB 0.814 Z: 7 3.050 1.538 0.180 0.299 0.833 0.500 CB 1.030 Z: 6 4.189 1.649 0.482 0.273 0.800 0.800 N 1.240 Z: 7 3.195 1.689 0.058 0.459 0.833 0.667 CB 0.914 6 residues pruned to eliminate duplicates Z: 7 4.026 1.739 -0.028 0.631 0.667 0.667 N 1.290 7 residues pruned to eliminate duplicates 6 1.553 1.239 0.414 0.360 0.600 0.400 CB 0.768 ? Z: 8 3.733 1.435 0.441 0.237 0.714 0.571 N 1.297 Z: 6 2.309 1.013 0.741 0.515 1.000 0.800 N 0.577 Z: 10 5.481 1.815 0.086 0.424 0.889 0.333 CB 1.128 Z: 8 2.098 1.504 0.069 0.373 0.571 0.429 CB 0.988 Z: 6 4.079 1.454 0.764 0.407 0.800 0.600 N 0.980 Z: 6 6.721 1.504 0.532 0.763 1.000 0.600 CB 1.033 Z: 10 4.708 1.856 0.411 0.319 0.556 0.444 CB 1.318 6 residues pruned to eliminate duplicates Z: 6 2.203 1.499 0.219 0.243 0.600 0.400 N 1.209 Z: 8 2.008 1.676 -0.061 0.196 0.714 0.286 CB 0.970 Z: 8 3.332 1.477 0.281 0.292 0.714 0.286 N 1.176 Z: 10 3.747 1.589 0.025 0.355 0.778 0.222 CB 1.154 9 residues pruned to eliminate duplicates Z: 9 2.966 1.487 0.645 0.181 0.625 0.375 CB 1.008 Z: 9 3.518 1.459 0.613 0.183 0.625 0.375 N 1.237 Z: 10 4.700 1.459 0.884 0.329 0.556 0.444 CB 1.237 Z: 6 3.771 1.380 0.562 0.577 1.000 0.400 CB 0.726 Z: 12 6.051 1.287 0.657 0.628 0.727 0.636 CB 1.043 Z: 11 4.285 1.480 0.117 0.434 0.800 0.500 N 1.097 Z: 8 3.765 1.816 0.028 0.438 0.857 0.714 CB 0.949 Z: 6 2.272 1.544 -0.082 0.349 0.800 0.400 O 1.056 5 residues pruned to eliminate duplicates Z: 13 4.676 1.494 0.537 0.268 0.667 0.500 CB 1.148 Z: 6 2.852 1.471 0.430 0.222 0.800 0.400 N 1.050 Z: 13 5.472 1.698 0.333 0.303 0.750 0.333 CB 1.158 11 residues pruned to eliminate duplicates Z: 11 3.877 1.655 0.449 0.270 0.700 0.600 CB 0.949 8 1.796 1.259 0.338 0.214 0.571 0.286 CB 0.987 ? 8 1.228 1.575 -0.030 0.295 0.571 0.143 CB 0.669 ? Z: 6 3.165 1.288 0.409 0.450 0.800 0.600 O 1.026 7 1.370 1.183 0.049 0.216 0.833 0.667 CB 0.755 ? Z: 9 4.263 1.639 0.313 0.288 0.625 0.500 N 1.422 Z: 7 3.042 1.375 0.313 0.249 0.833 0.500 CB 1.102 Z: 7 3.892 1.358 0.651 0.527 0.833 0.667 N 0.828 Z: 7 2.256 1.430 0.731 0.286 0.667 0.333 CB 0.711 Z: 8 4.600 1.334 0.964 0.674 0.714 0.571 N 0.791 Using tripeptides from previous cycle as seeds Z: 10 7.493 1.650 0.459 0.654 1.000 0.556 CB 0.900 9 residues pruned to eliminate duplicates Z: 6 5.527 1.702 0.109 0.535 1.000 0.400 CB 1.266 6 residues pruned to eliminate duplicates Z: 8 3.912 1.242 0.217 0.651 0.857 0.286 O 0.991 Z: 8 10.525 1.697 0.780 0.824 1.000 0.714 CB 0.994 8 residues pruned to eliminate duplicates Z: 9 10.656 1.728 0.701 0.771 0.875 0.625 CB 1.153 8 residues pruned to eliminate duplicates Z: 9 11.736 1.651 1.051 0.781 0.875 0.625 CB 1.093 9 residues pruned to eliminate duplicates 6 0.965 1.214 0.331 0.279 0.600 0.400 O 0.571 ? 6 1.664 1.453 0.398 0.679 0.600 0.400 CB 0.518 ? Z: 8 5.940 1.442 0.540 0.847 1.000 0.429 CB 0.750 Z: 8 4.128 1.604 -0.034 0.767 1.000 0.571 CB 0.794 Z: 9 10.196 1.691 0.497 0.828 0.875 0.625 CB 1.226 8 residues pruned to eliminate duplicates Z: 9 8.696 1.694 0.564 0.911 0.625 0.500 N 1.316 9 residues pruned to eliminate duplicates Z: 11 8.629 1.728 0.458 0.636 0.800 0.400 CB 1.191 11 residues pruned to eliminate duplicates Z: 9 8.248 1.877 0.204 0.576 0.875 0.500 CB 1.370 9 residues pruned to eliminate duplicates Z: 6 4.678 1.931 0.081 0.427 0.800 0.600 N 1.351 6 residues pruned to eliminate duplicates Z: 6 4.159 1.675 0.024 0.838 1.000 0.400 CB 0.810 6 residues pruned to eliminate duplicates Z: 6 3.728 1.544 0.328 0.493 0.800 0.600 CB 1.024 5 residues pruned to eliminate duplicates Z: 6 2.581 1.361 0.503 0.352 0.800 0.600 N 0.828 5 residues pruned to eliminate duplicates Z: 7 7.807 1.740 0.505 0.353 1.000 1.000 N 1.426 Z: 8 7.920 1.716 0.486 0.553 1.000 0.714 N 1.114 5 residues pruned to eliminate duplicates Z: 8 9.806 1.914 0.429 0.745 0.857 0.714 CB 1.271 7 residues pruned to eliminate duplicates Z: 9 10.174 1.806 0.342 0.785 1.000 0.750 CB 1.155 13 residues pruned to eliminate duplicates Z: 9 9.204 1.773 0.582 0.832 1.000 0.750 CB 0.871 9 residues pruned to eliminate duplicates Z: 9 9.930 1.763 0.496 0.750 0.875 0.750 CB 1.217 9 residues pruned to eliminate duplicates Z: 8 8.244 1.993 0.403 0.781 0.857 0.571 CB 1.015 8 residues pruned to eliminate duplicates Z: 9 9.084 1.789 0.487 0.727 1.000 0.625 CB 0.983 8 residues pruned to eliminate duplicates Z: 8 9.457 1.868 0.472 0.834 1.000 1.000 CB 0.974 8 residues pruned to eliminate duplicates Z: 10 4.552 1.693 0.156 0.186 0.778 0.222 N 1.453 10 residues pruned to eliminate duplicates Z: 11 4.632 1.536 0.100 0.321 0.800 0.400 CB 1.319 11 residues pruned to eliminate duplicates Z: 7 2.633 1.361 0.930 0.226 0.500 0.167 N 1.127 7 residues pruned to eliminate duplicates Z: 9 4.269 1.735 0.560 0.115 0.625 0.250 O 1.451 8 residues pruned to eliminate duplicates Z: 6 2.844 1.391 0.553 0.100 0.800 0.200 CB 1.227 5 residues pruned to eliminate duplicates Z: 6 3.292 1.405 0.388 0.746 1.000 0.800 O 0.606 Z: 7 4.614 1.221 0.787 0.654 0.833 0.333 CB 0.897 4 residues pruned to eliminate duplicates Z: 7 4.395 1.555 1.028 0.698 1.000 0.667 CB 0.475 7 residues pruned to eliminate duplicates Z: 10 5.591 1.436 0.429 0.413 1.000 0.667 CB 0.995 Z: 6 4.744 1.466 0.451 0.434 0.800 0.800 O 1.335 Z: 7 4.962 1.426 0.432 0.572 0.833 0.667 N 1.110 6 residues pruned to eliminate duplicates Z: 7 6.366 1.416 0.583 0.866 1.000 1.000 CB 0.848 Z: 7 3.207 1.613 0.048 0.303 0.833 0.667 O 1.158 Z: 7 3.134 1.611 0.381 0.306 0.667 0.167 CB 1.071 Z: 6 2.285 1.276 0.790 0.240 0.800 0.600 CB 0.756 6 residues pruned to eliminate duplicates Z: 9 3.422 1.619 0.235 0.529 0.750 0.500 CB 0.784 16 residues pruned to eliminate duplicates Z: 10 7.010 1.610 0.411 0.604 0.778 0.333 CB 1.197 Z: 9 11.015 1.635 0.606 0.832 0.875 0.375 CB 1.273 10 residues pruned to eliminate duplicates Z: 9 9.057 1.644 0.532 0.740 0.875 0.625 CB 1.172 9 residues pruned to eliminate duplicates Z: 7 7.508 1.739 0.347 0.797 0.667 0.500 CB 1.513 7 residues pruned to eliminate duplicates Z: 8 8.662 1.663 0.220 0.752 1.000 0.714 O 1.289 8 residues pruned to eliminate duplicates Z: 9 10.366 1.653 0.660 0.742 0.875 0.625 CB 1.230 8 residues pruned to eliminate duplicates Z: 7 2.827 1.468 0.654 0.342 0.833 0.333 O 0.678 Z: 8 2.958 1.501 0.068 0.598 0.571 0.429 CB 1.111 Z: 13 10.063 1.449 0.381 0.862 1.000 0.833 CB 1.067 15 residues pruned to eliminate duplicates Z: 8 6.747 1.648 0.239 0.790 1.000 0.571 CB 0.968 8 residues pruned to eliminate duplicates Z: 9 5.032 1.679 0.458 0.401 0.750 0.500 CB 1.076 8 residues pruned to eliminate duplicates Z: 6 4.575 1.702 0.591 0.192 0.800 0.600 O 1.365 Z: 8 5.692 1.805 0.338 0.696 0.857 0.571 CB 0.869 18 residues pruned to eliminate duplicates Z: 15 4.424 1.706 0.281 0.304 0.643 0.357 CB 1.047 11 residues pruned to eliminate duplicates Z: 9 5.759 1.671 0.519 0.596 0.875 0.500 CB 0.837 9 residues pruned to eliminate duplicates Z: 14 6.806 1.683 0.339 0.418 0.769 0.308 CB 1.187 Z: 7 7.029 1.964 0.436 0.380 0.833 0.500 CB 1.387 7 residues pruned to eliminate duplicates Z: 9 5.243 1.950 0.163 0.374 0.750 0.625 CB 1.247 9 residues pruned to eliminate duplicates Z: 9 6.679 1.811 0.304 0.427 0.875 0.625 CB 1.233 9 residues pruned to eliminate duplicates Z: 6 3.234 1.889 0.158 0.312 0.600 0.400 N 1.357 6 residues pruned to eliminate duplicates Z: 6 6.717 1.911 0.177 0.582 1.000 0.400 CB 1.234 6 residues pruned to eliminate duplicates Z: 7 6.333 1.750 0.350 0.554 1.000 0.667 CB 1.038 8 residues pruned to eliminate duplicates 6 1.897 1.320 0.779 0.348 0.600 0.600 O 0.710 ? Z: 6 11.527 1.950 0.779 0.859 0.800 0.400 CB 1.367 Z: 6 8.433 1.964 0.290 0.840 0.800 0.400 CB 1.387 6 residues pruned to eliminate duplicates Z: 9 4.546 1.761 -0.019 0.612 0.750 0.500 CB 1.116 7 residues pruned to eliminate duplicates Z: 7 10.150 1.859 0.401 0.748 0.833 0.500 N 1.531 9 residues pruned to eliminate duplicates Z: 7 6.822 1.485 0.626 0.754 1.000 0.833 CB 0.920 8 residues pruned to eliminate duplicates Z: 8 5.304 1.596 0.072 0.838 1.000 0.857 CB 0.875 8 residues pruned to eliminate duplicates Z: 7 8.201 1.555 0.339 0.799 1.000 1.000 O 1.238 7 residues pruned to eliminate duplicates Z: 8 10.944 1.522 0.590 0.790 1.000 0.857 O 1.325 7 residues pruned to eliminate duplicates 251 residues left after pruning, divided into chains as follows: A: 10 B: 9 C: 8 D: 6 E: 6 F: 7 G: 7 H: 9 I: 8 J: 10 K: 6 L: 6 M: 7 N: 6 O: 9 P: 8 Q: 10 R: 10 S: 10 T: 9 U: 9 V: 7 W: 10 X: 7 Y: 11 Z: 14 Z: 7 Z: 6 Z: 8 Z: 11 CC for partial structure against native data = 13.76 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.388, Connect. = 0.562 for dens.mod. cycle 1 = 0.300, Contrast = 0.452, Connect. = 0.589 for dens.mod. cycle 2 = 0.300, Contrast = 0.513, Connect. = 0.631 for dens.mod. cycle 3 = 0.300, Contrast = 0.525, Connect. = 0.642 for dens.mod. cycle 4 = 0.300, Contrast = 0.532, Connect. = 0.650 for dens.mod. cycle 5 = 0.300, Contrast = 0.536, Connect. = 0.655 for dens.mod. cycle 6 = 0.300, Contrast = 0.539, Connect. = 0.659 for dens.mod. cycle 7 = 0.300, Contrast = 0.540, Connect. = 0.663 for dens.mod. cycle 8 = 0.300, Contrast = 0.541, Connect. = 0.666 for dens.mod. cycle 9 = 0.300, Contrast = 0.542, Connect. = 0.668 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2528 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 648 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.634 1.716 0.570 0.730 0.800 0.600 CB 1.119 B: 7 4.270 1.846 -0.112 0.804 0.833 0.667 CB 0.978 C: 6 3.553 1.872 -0.106 0.430 0.800 0.600 CB 1.277 D: 10 9.601 1.741 0.372 0.871 0.889 0.667 CB 1.099 7 residues pruned to eliminate duplicates E: 9 5.223 1.830 0.320 0.415 0.625 0.375 CB 1.337 F: 13 5.151 1.553 0.429 0.376 0.583 0.333 O 1.311 G: 8 9.752 1.592 1.109 0.682 0.857 0.429 CB 1.084 H: 6 3.310 1.814 -0.013 0.275 0.800 0.600 CB 1.334 6 residues pruned to eliminate duplicates I: 10 5.094 1.727 0.347 0.477 0.778 0.556 CB 0.961 J: 10 6.288 1.749 0.394 0.423 0.667 0.333 CB 1.398 K: 11 5.462 1.640 0.212 0.455 0.700 0.600 CB 1.300 9 residues pruned to eliminate duplicates L: 8 4.152 1.792 0.664 0.212 0.571 0.286 CB 1.293 M: 6 5.168 1.732 0.570 0.621 0.600 0.600 N 1.264 N: 10 5.795 1.799 0.347 0.454 0.667 0.667 CB 1.253 10 residues pruned to eliminate duplicates O: 6 4.310 1.629 0.387 0.773 0.800 0.400 CB 0.837 P: 6 4.591 1.758 0.117 0.683 0.800 0.800 CB 1.104 Q: 9 3.856 1.715 0.160 0.194 0.750 0.625 O 1.316 R: 13 4.734 1.807 0.235 0.274 0.667 0.500 CB 1.188 S: 6 3.434 1.685 0.253 0.451 0.600 0.400 CB 1.275 T: 8 6.524 1.659 0.758 0.828 0.714 0.714 CB 0.891 U: 9 9.666 1.808 0.400 0.519 1.000 0.750 N 1.324 V: 7 4.609 1.843 0.512 0.442 0.500 0.500 CB 1.434 W: 6 2.961 1.440 0.857 0.298 0.600 0.400 O 1.034 X: 6 5.924 1.588 0.920 0.292 0.800 0.400 O 1.372 Y: 9 7.787 1.759 0.378 0.733 0.750 0.500 CB 1.228 Z: 9 4.749 1.745 0.073 0.440 0.750 0.500 CB 1.271 Z: 8 4.304 1.637 0.164 0.614 0.714 0.571 CB 1.073 Z: 7 12.822 1.868 0.410 0.834 1.000 0.667 O 1.491 Z: 6 3.411 1.747 0.193 0.712 0.600 0.600 CB 1.006 6 residues pruned to eliminate duplicates Z: 6 5.728 1.705 0.478 0.645 0.800 0.800 CB 1.110 Z: 7 7.278 1.904 0.167 0.697 1.000 0.833 CB 1.117 10 residues pruned to eliminate duplicates Z: 6 6.684 2.003 -0.074 0.571 1.000 0.800 CB 1.506 16 residues pruned to eliminate duplicates Z: 6 7.916 1.770 0.471 0.829 0.800 0.600 CB 1.279 Z: 9 4.351 1.663 0.185 0.471 0.875 0.625 CB 0.919 Z: 10 7.409 1.788 0.086 0.574 0.889 0.444 CB 1.332 Z: 6 2.141 1.504 0.125 0.632 0.800 0.800 CB 0.624 Z: 6 7.370 1.589 0.553 0.648 1.000 0.600 CA 1.164 Z: 10 4.558 1.619 0.092 0.392 0.889 0.556 CB 1.083 10 residues pruned to eliminate duplicates Z: 6 5.999 1.790 0.527 0.760 0.800 0.400 CB 0.974 8 residues pruned to eliminate duplicates Z: 6 4.869 1.505 0.421 0.780 1.000 0.800 N 0.795 Z: 8 7.093 1.785 0.476 0.347 0.857 0.429 N 1.402 8 residues pruned to eliminate duplicates Z: 7 4.423 1.556 0.215 0.518 0.833 0.833 N 1.126 Z: 6 4.655 1.777 0.840 0.422 0.600 0.600 CB 1.152 Z: 7 3.745 1.456 0.156 0.488 0.833 0.333 O 1.104 Z: 6 4.229 1.289 0.514 0.802 0.800 0.600 O 0.930 Z: 6 3.618 1.614 0.504 0.464 0.600 0.600 N 1.153 Z: 9 4.329 1.459 0.207 0.750 0.875 0.625 CB 0.794 Z: 8 8.059 1.625 0.660 0.802 1.000 0.714 CB 0.867 Z: 9 4.088 1.552 0.583 0.345 0.750 0.250 CB 0.928 Z: 13 5.665 1.616 0.086 0.443 0.917 0.583 CB 1.077 Z: 14 6.166 1.511 0.603 0.257 0.846 0.462 CB 1.102 Z: 6 5.375 1.530 0.014 0.625 1.000 0.600 C 1.377 Z: 6 6.323 1.704 0.215 0.627 0.800 0.400 N 1.515 Z: 7 8.220 1.593 0.690 0.703 1.000 0.667 CB 1.036 Z: 10 3.427 1.726 0.285 0.287 0.556 0.333 CB 1.177 Z: 8 2.173 1.556 0.007 0.321 0.714 0.429 CB 0.894 5 residues pruned to eliminate duplicates Z: 11 2.603 1.357 0.139 0.333 0.900 0.600 CB 0.710 Z: 6 3.401 1.668 0.191 0.436 0.600 0.400 N 1.363 Z: 6 8.440 1.830 0.539 0.803 1.000 0.800 CB 1.029 Z: 7 2.446 1.488 0.719 0.315 0.667 0.500 CB 0.719 Z: 9 3.520 1.537 0.441 0.306 0.625 0.625 N 1.115 9 residues pruned to eliminate duplicates Z: 9 5.566 1.647 0.078 0.608 0.875 0.500 CB 1.143 Z: 7 5.099 1.759 0.200 0.483 0.833 0.667 CB 1.204 Z: 6 3.908 1.371 0.347 0.433 1.000 0.400 CB 1.015 Z: 9 4.633 1.658 0.289 0.605 0.750 0.625 CB 0.925 Z: 9 6.839 1.621 0.708 0.215 0.875 0.500 CB 1.397 Z: 7 5.186 1.587 0.376 0.379 0.833 0.333 N 1.324 Z: 8 2.254 1.691 0.112 0.228 0.429 0.429 CB 1.452 Z: 6 4.746 1.414 0.178 0.815 1.000 0.800 N 0.969 Z: 6 4.610 1.324 0.387 0.678 1.000 0.400 CB 0.953 Z: 11 3.202 1.510 0.378 0.237 0.700 0.400 CB 0.943 Z: 9 5.905 1.664 0.118 0.483 0.875 0.500 CB 1.304 Z: 6 2.586 1.115 0.215 0.801 0.800 0.800 N 0.820 Z: 8 3.805 1.563 0.177 0.406 0.714 0.571 CB 1.208 Z: 6 5.227 1.740 0.182 0.578 0.800 0.600 O 1.317 Z: 6 8.610 2.004 0.485 0.675 0.800 0.600 CB 1.376 Z: 7 2.571 1.445 0.317 0.536 0.667 0.500 CB 0.799 Z: 6 2.387 1.400 0.045 0.433 0.800 0.400 CB 0.977 Z: 6 5.650 1.345 0.399 0.562 1.000 0.200 N 1.265 Z: 12 4.428 1.639 0.038 0.347 0.818 0.636 CB 1.132 8 residues pruned to eliminate duplicates Z: 11 7.983 1.728 0.424 0.381 0.800 0.300 CB 1.455 Z: 6 2.534 1.467 -0.022 0.295 0.800 0.600 CB 1.242 6 residues pruned to eliminate duplicates Z: 6 3.481 1.633 0.283 0.349 0.600 0.400 O 1.459 Z: 9 9.877 1.689 0.222 0.843 1.000 0.875 CB 1.259 8 residues pruned to eliminate duplicates Z: 9 2.969 1.627 0.337 0.679 0.750 0.375 CB 0.546 Z: 9 5.604 1.734 0.464 0.277 0.750 0.250 CB 1.340 9 residues pruned to eliminate duplicates Z: 9 3.453 1.734 0.283 0.447 0.625 0.500 CB 0.928 6 residues pruned to eliminate duplicates Z: 7 4.187 1.635 0.770 0.406 0.667 0.667 N 0.978 Z: 6 4.160 1.494 0.558 0.515 0.800 0.600 CB 0.985 Z: 6 3.318 1.311 0.497 0.414 0.800 0.400 C 1.034 7 1.393 1.483 -0.123 0.241 0.500 0.333 O 1.180 ? Z: 6 2.856 1.226 0.495 0.617 0.800 0.800 CB 0.780 Z: 13 5.376 1.662 0.399 0.382 0.667 0.417 CB 1.135 10 residues pruned to eliminate duplicates Z: 6 3.426 1.268 0.469 0.723 1.000 0.800 CB 0.673 Z: 8 4.017 1.489 0.380 0.252 0.857 0.429 CB 1.147 Z: 6 3.621 1.435 0.214 0.470 0.800 0.400 N 1.198 Z: 6 2.488 1.336 0.816 0.209 0.600 0.200 N 1.077 Z: 6 3.621 1.751 -0.069 0.556 0.800 0.400 N 1.175 Z: 6 2.784 1.177 0.547 0.469 1.000 0.600 O 0.706 6 1.495 1.591 0.196 0.299 0.400 0.400 CB 1.099 ? Z: 6 4.780 1.578 0.644 0.564 0.800 0.600 N 0.968 7 1.843 1.392 -0.051 0.465 0.667 0.500 CB 0.885 ? Z: 7 3.305 1.371 0.644 0.469 0.667 0.500 CB 0.927 Z: 7 3.838 1.384 0.037 0.510 1.000 0.667 N 1.080 Z: 13 3.551 1.331 1.064 0.302 0.750 0.500 CB 0.621 7 1.839 1.471 0.175 0.409 0.500 0.333 O 0.956 ? Z: 8 2.593 1.389 0.145 0.341 0.714 0.286 N 1.025 Z: 7 6.752 1.920 0.116 0.564 0.833 0.500 CB 1.452 Z: 10 11.847 1.701 0.488 0.872 0.889 0.667 CB 1.279 8 residues pruned to eliminate duplicates 6 1.941 1.202 0.868 0.324 0.800 0.600 N 0.587 ? Z: 7 5.645 1.459 0.524 0.545 0.833 0.500 O 1.191 6 1.447 1.689 -0.295 0.301 0.800 0.600 CB 0.849 ? Z: 6 6.026 1.786 0.127 0.621 1.000 0.800 N 1.194 5 residues pruned to eliminate duplicates Z: 7 3.964 1.470 0.319 0.635 0.833 0.500 CB 0.882 Z: 6 2.330 1.243 0.037 0.727 0.800 0.600 CB 0.824 6 residues pruned to eliminate duplicates Z: 7 12.314 1.760 0.883 0.856 0.833 0.667 CB 1.342 6 residues pruned to eliminate duplicates Z: 7 7.309 1.660 0.380 0.756 1.000 0.833 CB 1.037 Z: 6 2.877 1.637 0.135 0.394 0.600 0.400 CB 1.291 Z: 7 3.519 1.418 -0.020 0.512 0.833 0.500 O 1.225 Z: 7 4.687 1.516 0.895 0.534 1.000 0.500 CB 0.644 Z: 8 2.245 1.225 0.415 0.267 0.714 0.429 N 0.894 7 1.959 1.532 0.135 0.379 0.500 0.333 CB 1.047 ? Z: 6 3.896 1.212 0.482 0.824 0.800 0.800 CB 0.916 Z: 11 3.778 1.472 0.187 0.413 0.800 0.600 CB 0.936 12 residues pruned to eliminate duplicates Z: 6 5.051 1.340 0.416 0.578 1.000 0.200 N 1.105 8 1.920 1.367 0.453 0.214 0.571 0.429 CB 0.895 ? Z: 7 4.760 1.291 1.333 0.301 0.833 0.333 CB 0.967 Z: 16 6.603 1.561 0.552 0.165 0.800 0.333 CB 1.322 Z: 8 5.357 1.465 0.541 0.382 0.857 0.571 N 1.186 Z: 15 4.219 1.526 0.471 0.186 0.571 0.357 CB 1.282 Z: 9 2.897 1.506 -0.215 0.458 0.750 0.125 O 1.205 Z: 11 5.033 1.615 0.679 0.264 0.800 0.400 N 0.960 11 residues pruned to eliminate duplicates Z: 6 2.562 1.301 0.740 0.294 0.800 0.800 CB 0.797 Z: 8 4.772 1.587 0.451 0.796 1.000 0.571 CB 0.605 Z: 6 5.142 1.307 1.379 0.381 0.800 0.400 N 1.050 Z: 8 3.253 1.340 0.803 0.482 0.857 0.571 CB 0.604 Z: 9 7.466 1.852 0.504 0.604 0.750 0.625 CB 1.144 17 residues pruned to eliminate duplicates Z: 8 4.290 1.664 0.170 0.245 0.857 0.429 CB 1.304 Z: 21 5.662 1.495 0.591 0.235 0.700 0.250 N 1.035 Z: 8 3.245 1.560 0.091 0.386 0.714 0.429 CB 1.139 Z: 7 5.028 1.434 0.253 0.756 1.000 0.833 N 0.909 8 residues pruned to eliminate duplicates Z: 14 3.555 1.696 -0.016 0.211 0.692 0.308 CB 1.201 14 residues pruned to eliminate duplicates 8 1.667 1.327 0.213 0.202 0.571 0.143 CB 0.976 ? Z: 8 2.831 1.474 0.325 0.211 0.714 0.429 N 1.079 7 residues pruned to eliminate duplicates Z: 7 2.271 1.490 0.647 0.184 0.667 0.667 CB 0.828 6 1.557 1.267 -0.056 0.374 0.800 0.400 CB 0.832 ? Z: 10 3.752 1.559 0.571 0.637 0.556 0.333 CB 0.808 6 1.922 1.322 0.186 0.415 0.800 0.800 CB 0.749 ? Z: 6 5.550 1.302 0.729 0.833 1.000 0.600 CB 0.827 Z: 13 5.268 1.569 0.510 0.483 0.667 0.333 CB 0.979 13 residues pruned to eliminate duplicates Z: 6 2.488 1.366 -0.044 0.453 1.000 0.200 N 0.894 Z: 6 3.172 1.287 0.473 0.532 0.800 0.600 O 0.907 Z: 6 2.105 1.650 0.471 0.727 0.800 0.800 CB 0.395 Z: 7 4.495 1.815 0.414 0.289 0.833 0.500 CB 1.087 Z: 11 3.104 1.398 0.697 0.189 0.500 0.200 N 1.200 Z: 7 4.714 1.467 0.335 0.473 0.833 0.333 CB 1.212 Z: 8 2.323 1.340 0.227 0.227 0.857 0.571 CB 0.857 Z: 12 4.741 1.508 0.537 0.340 0.727 0.273 CB 1.010 Z: 8 4.625 1.384 0.471 0.361 1.000 0.429 CB 0.997 Z: 9 2.520 1.487 -0.127 0.227 0.750 0.250 CB 1.259 9 residues pruned to eliminate duplicates Z: 7 4.319 1.762 -0.048 0.473 0.833 0.500 CB 1.298 9 residues pruned to eliminate duplicates 7 1.675 1.251 -0.019 0.239 0.833 0.667 N 0.904 ? Z: 10 4.979 1.523 0.092 0.527 0.889 0.556 CB 1.093 Z: 7 2.715 1.374 0.228 0.420 0.667 0.667 CB 1.071 Z: 6 2.132 1.467 0.026 0.299 0.800 0.400 CB 0.991 Z: 7 2.867 1.436 0.324 0.397 0.667 0.667 N 1.029 Using tripeptides from previous cycle as seeds Z: 7 2.618 1.911 0.126 0.206 0.500 0.500 CB 1.407 7 residues pruned to eliminate duplicates Z: 11 6.324 1.726 0.387 0.338 0.700 0.200 CB 1.424 9 residues pruned to eliminate duplicates Z: 6 3.940 1.522 0.943 0.267 0.800 0.200 CB 0.971 6 residues pruned to eliminate duplicates Z: 9 6.351 1.790 0.486 0.364 0.750 0.375 N 1.303 10 residues pruned to eliminate duplicates Z: 11 6.046 1.379 0.323 0.669 0.900 0.500 CB 0.996 5 residues pruned to eliminate duplicates 6 1.531 1.559 1.237 0.496 0.800 0.600 CB 0.246 ? Z: 7 3.962 1.461 0.742 0.350 0.667 0.500 N 1.121 7 residues pruned to eliminate duplicates Z: 12 5.714 1.691 0.219 0.408 0.818 0.455 CB 1.125 9 residues pruned to eliminate duplicates Z: 6 4.739 1.481 0.841 0.452 0.800 0.600 N 1.021 Z: 7 2.141 1.352 0.803 0.382 0.500 0.333 O 0.813 Z: 6 2.370 1.470 0.366 0.304 0.600 0.400 CB 1.094 6 1.327 1.521 0.063 0.297 0.400 0.200 CB 1.151 ? Z: 7 3.800 1.288 0.886 0.438 0.667 0.667 N 1.021 Z: 7 4.390 1.463 0.759 0.350 0.833 0.000 CB 0.983 6 1.609 1.487 0.204 0.285 0.600 0.400 O 0.853 ? Z: 7 4.877 1.686 0.462 0.466 0.667 0.500 CB 1.254 8 residues pruned to eliminate duplicates Z: 6 3.969 1.430 0.634 0.435 0.800 0.400 N 1.016 6 residues pruned to eliminate duplicates Z: 19 4.156 1.606 0.367 0.185 0.667 0.278 CB 0.978 Z: 8 4.954 1.525 0.386 0.474 0.857 0.571 N 1.061 8 residues pruned to eliminate duplicates Z: 8 6.186 1.774 0.513 0.202 0.857 0.429 CB 1.448 8 residues pruned to eliminate duplicates Z: 7 4.496 1.602 0.187 0.712 1.000 0.667 CB 0.796 Z: 6 2.378 1.316 0.771 0.300 0.800 0.200 N 0.713 6 residues pruned to eliminate duplicates Z: 6 2.035 1.395 0.411 0.328 0.600 0.200 O 0.930 6 residues pruned to eliminate duplicates Z: 8 5.471 1.817 0.029 0.420 0.857 0.571 CB 1.402 8 residues pruned to eliminate duplicates Z: 6 4.298 1.531 0.497 0.313 0.800 0.400 N 1.290 6 residues pruned to eliminate duplicates Z: 9 4.239 1.815 0.043 0.344 0.750 0.375 CB 1.251 8 residues pruned to eliminate duplicates Z: 9 12.241 1.866 0.704 0.714 1.000 0.750 CB 1.121 6 residues pruned to eliminate duplicates Z: 7 11.446 2.021 0.282 0.838 1.000 0.833 CB 1.348 7 residues pruned to eliminate duplicates Z: 7 6.692 2.072 0.372 0.649 0.667 0.500 CB 1.254 7 residues pruned to eliminate duplicates Z: 9 12.408 1.906 0.537 0.789 1.000 1.000 CB 1.162 9 residues pruned to eliminate duplicates Z: 9 13.153 1.852 0.830 0.771 1.000 0.875 CB 1.079 9 residues pruned to eliminate duplicates Z: 7 13.031 2.010 0.428 0.745 1.000 0.833 CB 1.488 8 residues pruned to eliminate duplicates Z: 9 10.096 1.850 0.435 0.752 0.875 0.375 CB 1.227 9 residues pruned to eliminate duplicates 7 1.940 1.651 0.718 0.311 0.333 0.333 N 1.033 ? Z: 9 4.683 1.604 0.399 0.706 0.875 0.625 CB 0.700 Z: 8 4.539 1.589 0.512 0.810 1.000 0.714 CB 0.545 8 residues pruned to eliminate duplicates Z: 7 4.449 1.648 0.303 0.689 0.833 0.500 CB 0.854 8 residues pruned to eliminate duplicates Z: 7 3.833 1.652 0.186 0.580 0.667 0.500 CB 1.109 7 residues pruned to eliminate duplicates Z: 7 4.649 1.616 0.342 0.482 0.833 0.333 CB 1.069 7 residues pruned to eliminate duplicates Z: 11 5.002 1.670 0.354 0.559 0.600 0.400 N 1.101 11 residues pruned to eliminate duplicates Z: 8 9.955 1.868 0.623 0.612 1.000 0.571 N 1.116 8 residues pruned to eliminate duplicates Z: 12 12.852 1.679 0.501 0.889 0.909 0.727 CB 1.218 12 residues pruned to eliminate duplicates Z: 8 8.342 1.861 0.195 0.718 0.857 0.429 CB 1.358 8 residues pruned to eliminate duplicates Z: 11 10.226 1.787 0.420 0.700 0.900 0.400 N 1.180 11 residues pruned to eliminate duplicates Z: 10 9.108 1.876 0.416 0.645 0.889 0.556 CB 1.123 10 residues pruned to eliminate duplicates Z: 7 5.593 1.981 0.111 0.431 0.833 0.333 N 1.337 Z: 8 6.512 1.772 0.311 0.381 1.000 0.571 CB 1.202 27 residues pruned to eliminate duplicates Z: 6 5.584 1.724 0.675 0.532 0.800 0.600 CB 1.047 6 residues pruned to eliminate duplicates Z: 8 5.455 1.807 0.414 0.355 0.714 0.286 CB 1.321 8 residues pruned to eliminate duplicates Z: 19 6.037 1.805 0.037 0.235 0.722 0.278 CB 1.432 19 residues pruned to eliminate duplicates Z: 10 8.479 1.868 0.181 0.396 1.000 0.778 N 1.429 10 residues pruned to eliminate duplicates Z: 6 4.626 2.018 -0.010 0.411 0.800 0.800 CB 1.420 Z: 12 9.542 1.688 0.431 0.773 1.000 0.727 CB 0.935 Z: 10 16.152 1.842 0.771 0.864 1.000 1.000 CB 1.211 12 residues pruned to eliminate duplicates Z: 10 12.680 1.866 0.612 0.868 1.000 0.889 CB 1.027 10 residues pruned to eliminate duplicates Z: 8 14.222 2.116 0.453 0.842 1.000 0.857 CB 1.302 8 residues pruned to eliminate duplicates Z: 10 12.381 1.924 0.635 0.685 1.000 0.222 CB 1.107 10 residues pruned to eliminate duplicates Z: 12 7.901 1.748 0.661 0.564 0.909 0.364 CB 0.849 12 residues pruned to eliminate duplicates Z: 9 7.903 1.927 0.515 0.650 0.875 0.375 CB 0.952 9 residues pruned to eliminate duplicates Z: 8 9.066 1.875 0.837 0.688 0.857 0.714 CB 0.976 7 residues pruned to eliminate duplicates Z: 6 4.932 1.493 0.264 0.815 1.000 1.000 O 0.888 Z: 12 6.592 1.578 0.174 0.510 0.818 0.364 N 1.297 4 residues pruned to eliminate duplicates Z: 6 6.974 1.646 0.438 0.791 0.800 0.800 N 1.275 6 residues pruned to eliminate duplicates Z: 11 5.590 1.581 0.539 0.354 0.700 0.300 CB 1.216 11 residues pruned to eliminate duplicates Z: 10 6.933 1.575 0.566 0.594 0.889 0.444 CB 0.964 10 residues pruned to eliminate duplicates Z: 10 5.091 1.606 0.722 0.487 0.667 0.222 CB 0.933 10 residues pruned to eliminate duplicates Z: 11 3.269 1.673 0.223 0.244 0.500 0.400 O 1.359 6 residues pruned to eliminate duplicates 6 1.377 1.401 0.531 0.273 0.400 0.000 O 0.929 ? Z: 6 4.472 1.423 0.560 0.389 0.800 0.600 CB 1.266 8 residues pruned to eliminate duplicates Z: 6 7.948 1.811 0.442 0.744 1.000 0.600 CB 1.094 6 residues pruned to eliminate duplicates Z: 7 11.139 1.752 0.486 0.809 1.000 0.667 CB 1.335 7 residues pruned to eliminate duplicates Z: 8 8.277 1.808 0.190 0.727 1.000 0.714 CB 1.185 8 residues pruned to eliminate duplicates Z: 8 8.025 1.839 0.233 0.736 1.000 0.571 CB 1.083 7 residues pruned to eliminate duplicates Z: 7 9.477 1.838 0.464 0.892 1.000 0.667 CB 1.033 6 residues pruned to eliminate duplicates Z: 8 5.467 1.736 0.514 0.659 0.714 0.429 CB 0.950 Z: 9 9.536 1.779 0.702 0.662 0.750 0.625 CB 1.278 17 residues pruned to eliminate duplicates Z: 7 9.714 1.922 0.426 0.741 0.833 0.667 CB 1.399 8 residues pruned to eliminate duplicates Z: 7 7.467 1.873 0.392 0.721 0.667 0.500 CB 1.436 7 residues pruned to eliminate duplicates Z: 7 9.983 1.960 0.867 0.601 0.833 0.500 CB 1.215 7 residues pruned to eliminate duplicates Z: 9 14.265 1.817 0.570 0.804 1.000 0.875 CB 1.355 8 residues pruned to eliminate duplicates Z: 9 10.976 1.750 0.577 0.789 0.875 0.750 CB 1.246 9 residues pruned to eliminate duplicates Z: 6 6.987 1.608 0.703 0.762 0.800 0.800 CB 1.129 Z: 7 5.769 1.715 0.304 0.479 0.833 0.500 O 1.290 Z: 8 5.532 1.784 0.281 0.335 0.857 0.143 O 1.278 7 residues pruned to eliminate duplicates Z: 6 2.027 1.456 0.665 0.465 0.800 0.400 O 0.485 5 residues pruned to eliminate duplicates Z: 10 6.963 1.569 0.322 0.797 0.889 0.778 O 0.970 5 residues pruned to eliminate duplicates Z: 14 9.751 1.365 0.637 0.809 0.923 0.692 O 1.002 20 residues pruned to eliminate duplicates Z: 11 6.199 1.562 0.212 0.651 0.800 0.600 O 1.125 11 residues pruned to eliminate duplicates Z: 9 8.453 1.688 0.377 0.487 1.000 0.375 CB 1.302 9 residues pruned to eliminate duplicates Z: 9 8.662 1.733 0.373 0.493 0.875 0.250 N 1.482 9 residues pruned to eliminate duplicates Z: 10 6.419 1.706 0.079 0.647 0.778 0.667 CB 1.303 10 residues pruned to eliminate duplicates Z: 10 5.998 1.639 0.392 0.426 0.667 0.444 N 1.418 Z: 8 7.353 1.851 0.434 0.544 0.857 0.571 CB 1.170 18 residues pruned to eliminate duplicates Z: 9 8.734 1.948 0.289 0.414 0.750 0.250 CB 1.795 Z: 7 7.437 1.846 0.185 0.770 1.000 0.333 CB 1.093 7 residues pruned to eliminate duplicates Z: 10 4.960 1.843 0.031 0.377 0.889 0.444 CB 1.116 10 residues pruned to eliminate duplicates Z: 11 7.393 1.902 0.230 0.417 0.900 0.200 CB 1.211 9 residues pruned to eliminate duplicates Z: 12 3.712 1.902 -0.057 0.409 0.727 0.455 CB 0.944 12 residues pruned to eliminate duplicates Z: 12 7.336 1.889 0.201 0.542 0.818 0.273 CB 1.144 12 residues pruned to eliminate duplicates Z: 12 6.633 1.767 0.332 0.520 0.727 0.636 CB 1.146 12 residues pruned to eliminate duplicates Z: 12 7.513 1.819 0.100 0.528 0.909 0.545 CB 1.211 11 residues pruned to eliminate duplicates Z: 11 6.917 1.972 0.111 0.492 0.800 0.200 CB 1.258 11 residues pruned to eliminate duplicates Z: 11 6.242 1.945 -0.003 0.558 0.900 0.400 CB 1.069 11 residues pruned to eliminate duplicates Z: 6 5.787 2.093 -0.016 0.464 1.000 0.400 CB 1.303 Z: 6 2.163 1.436 0.400 0.291 0.800 0.800 CB 0.760 6 residues pruned to eliminate duplicates Z: 7 11.651 1.941 1.007 0.853 0.833 0.667 CB 1.083 6 residues pruned to eliminate duplicates Z: 9 10.934 1.632 0.803 0.732 1.000 0.500 CB 1.066 8 residues pruned to eliminate duplicates Z: 7 6.160 1.782 0.902 0.798 0.833 0.500 N 0.686 7 residues pruned to eliminate duplicates Z: 7 5.014 1.983 0.394 0.717 0.500 0.333 CB 1.217 7 residues pruned to eliminate duplicates Z: 9 3.511 1.635 0.146 0.290 0.750 0.375 CB 1.118 Z: 7 10.499 1.811 0.326 0.755 1.000 0.833 CB 1.422 12 residues pruned to eliminate duplicates Z: 6 12.391 1.877 0.401 0.798 1.000 1.000 CB 1.623 7 residues pruned to eliminate duplicates Z: 9 12.595 1.736 0.614 0.843 1.000 0.750 CB 1.183 9 residues pruned to eliminate duplicates Z: 8 12.186 1.755 0.399 0.846 1.000 1.000 CB 1.394 8 residues pruned to eliminate duplicates Z: 9 10.202 1.764 0.548 0.811 1.000 1.000 CB 1.008 9 residues pruned to eliminate duplicates Z: 11 2.847 1.739 0.317 0.425 0.600 0.300 CB 0.708 8 residues pruned to eliminate duplicates 6 1.308 1.263 0.169 0.273 0.800 0.200 N 0.641 ? 277 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 13 E: 9 F: 6 G: 6 H: 6 I: 8 J: 7 K: 6 L: 6 M: 7 N: 16 O: 7 P: 8 Q: 7 R: 8 S: 8 T: 10 U: 26 V: 11 W: 8 X: 8 Y: 9 Z: 9 Z: 12 Z: 12 Z: 9 Z: 10 Z: 7 CC for partial structure against native data = 15.27 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.401, Connect. = 0.570 for dens.mod. cycle 1 = 0.300, Contrast = 0.458, Connect. = 0.592 for dens.mod. cycle 2 = 0.300, Contrast = 0.521, Connect. = 0.635 for dens.mod. cycle 3 = 0.300, Contrast = 0.531, Connect. = 0.645 for dens.mod. cycle 4 = 0.300, Contrast = 0.538, Connect. = 0.653 for dens.mod. cycle 5 = 0.300, Contrast = 0.541, Connect. = 0.658 for dens.mod. cycle 6 = 0.300, Contrast = 0.544, Connect. = 0.662 for dens.mod. cycle 7 = 0.300, Contrast = 0.545, Connect. = 0.665 for dens.mod. cycle 8 = 0.300, Contrast = 0.545, Connect. = 0.667 for dens.mod. cycle 9 = 0.300, Contrast = 0.546, Connect. = 0.669 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2519 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 645 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 2.912 2.041 -0.245 0.327 0.800 0.400 CB 1.278 6 1.455 1.827 0.524 0.298 0.600 0.400 CB 0.488 ? B: 8 11.040 1.749 0.867 0.760 0.857 0.857 CB 1.183 C: 10 11.600 1.725 0.458 0.828 1.000 0.889 CB 1.158 9 residues pruned to eliminate duplicates D: 9 3.552 1.606 0.040 0.512 0.750 0.500 CB 0.990 E: 8 12.363 1.824 0.809 0.811 0.857 0.714 CB 1.260 F: 7 12.416 1.767 0.665 0.795 1.000 0.833 CB 1.330 7 residues pruned to eliminate duplicates G: 11 8.365 1.828 0.254 0.535 0.800 0.300 CB 1.394 H: 9 8.426 1.887 0.182 0.689 0.750 0.500 CB 1.497 I: 8 3.699 1.565 0.336 0.525 0.857 0.571 CB 0.761 J: 8 3.097 1.640 0.072 0.375 0.714 0.429 O 1.065 K: 10 4.400 1.473 0.605 0.275 0.778 0.444 CB 1.029 L: 11 5.023 1.824 0.083 0.303 0.700 0.500 N 1.430 M: 21 4.324 1.741 0.025 0.274 0.600 0.300 CB 1.166 11 residues pruned to eliminate duplicates N: 6 4.651 1.533 1.010 0.374 0.600 0.400 CB 1.287 O: 6 3.380 1.603 0.092 0.235 1.000 0.400 O 1.174 P: 8 2.581 1.716 0.242 0.224 0.571 0.286 CB 1.106 11 residues pruned to eliminate duplicates Q: 8 6.708 1.870 0.440 0.330 0.714 0.429 O 1.588 8 residues pruned to eliminate duplicates R: 6 3.933 1.830 -0.312 0.548 0.800 0.600 N 1.667 S: 16 9.727 1.838 0.332 0.628 0.733 0.467 CB 1.241 T: 11 6.593 1.631 0.236 0.591 0.900 0.500 CB 1.053 U: 6 7.194 1.599 0.354 0.657 1.000 0.800 N 1.285 V: 7 7.598 2.027 -0.132 0.700 1.000 0.833 CB 1.469 7 residues pruned to eliminate duplicates W: 9 7.242 1.855 0.144 0.884 0.875 0.625 CB 0.997 X: 16 6.571 1.623 0.381 0.266 0.800 0.400 N 1.235 Y: 10 3.933 1.736 0.147 0.501 0.667 0.556 CB 0.986 Z: 11 4.308 1.924 -0.062 0.400 0.600 0.500 CB 1.399 11 residues pruned to eliminate duplicates Z: 9 10.144 1.918 0.227 0.699 0.875 0.625 CB 1.452 9 residues pruned to eliminate duplicates Z: 6 10.296 1.781 0.412 0.836 1.000 0.800 CB 1.370 8 1.935 1.445 0.557 0.284 0.571 0.429 CB 0.725 ? Z: 9 3.001 1.591 -0.120 0.493 0.750 0.625 CB 1.018 Z: 7 2.658 1.895 0.083 0.300 0.500 0.500 CB 1.322 Z: 7 11.287 1.792 0.726 0.569 0.833 0.500 CB 1.672 7 residues pruned to eliminate duplicates Z: 9 8.253 2.004 0.391 0.394 0.875 0.500 CB 1.338 10 residues pruned to eliminate duplicates Z: 13 7.802 1.610 0.208 0.413 1.000 0.417 CB 1.267 Z: 7 5.963 1.800 0.391 0.452 0.833 0.500 N 1.225 Z: 7 4.525 1.667 0.036 0.517 0.833 0.500 CB 1.261 Z: 6 4.581 1.526 0.283 0.329 1.000 0.400 O 1.262 Z: 9 5.525 1.579 0.012 0.675 1.000 0.625 N 1.040 Z: 8 6.475 1.800 0.199 0.446 0.857 0.429 CB 1.399 Z: 9 10.792 1.829 0.286 0.872 1.000 0.750 CB 1.183 Z: 6 4.789 1.919 -0.077 0.458 1.000 0.800 CB 1.262 6 residues pruned to eliminate duplicates Z: 8 11.044 1.848 0.306 0.845 1.000 0.571 CB 1.287 7 residues pruned to eliminate duplicates Z: 6 5.034 1.339 1.085 0.473 0.800 0.400 CA 1.037 Z: 14 5.668 1.715 0.348 0.463 0.615 0.385 CB 1.148 14 residues pruned to eliminate duplicates Z: 6 8.898 1.784 0.359 0.866 1.000 0.800 CB 1.202 6 residues pruned to eliminate duplicates Z: 7 3.478 1.436 0.343 0.314 0.833 0.500 CB 1.086 Z: 9 5.614 1.863 0.352 0.652 0.750 0.375 CB 0.913 Z: 7 3.145 1.461 0.353 0.271 0.833 0.667 N 1.011 Z: 6 8.168 1.800 0.125 0.786 1.000 0.600 CB 1.403 Z: 14 6.707 1.908 0.174 0.441 0.692 0.615 CB 1.275 14 residues pruned to eliminate duplicates Z: 6 2.824 1.646 0.151 0.475 0.800 0.600 CB 0.854 Z: 7 4.038 1.573 0.150 0.666 0.833 0.667 O 0.937 Z: 9 4.815 1.510 0.522 0.299 0.750 0.500 CB 1.236 Z: 6 5.817 1.835 0.486 0.656 1.000 0.800 CB 0.825 Z: 9 3.866 1.554 0.499 0.289 0.625 0.500 N 1.190 Z: 10 6.988 1.563 0.233 0.747 0.778 0.444 CB 1.246 Z: 6 2.446 1.343 0.145 0.468 1.000 0.600 CB 0.735 Z: 8 4.393 1.714 0.215 0.213 0.857 0.429 N 1.304 Z: 7 4.508 1.737 -0.088 0.279 1.000 0.333 N 1.492 Z: 6 2.570 1.511 0.110 0.300 0.800 0.800 CB 1.071 6 residues pruned to eliminate duplicates Z: 8 2.321 1.182 0.329 0.299 0.714 0.286 N 0.977 Z: 7 7.212 1.545 0.631 0.683 1.000 0.667 N 0.988 Z: 6 2.837 1.742 0.548 0.730 0.800 0.600 CB 0.478 Z: 19 5.350 1.596 0.425 0.234 0.722 0.333 CB 1.046 15 residues pruned to eliminate duplicates Z: 10 3.723 1.576 0.643 0.290 0.667 0.444 N 0.910 Z: 7 4.245 1.779 0.725 0.256 0.667 0.500 CB 1.120 9 residues pruned to eliminate duplicates Z: 8 4.368 1.937 0.049 0.272 0.714 0.571 CB 1.474 Z: 10 7.755 1.783 0.385 0.722 0.667 0.556 CB 1.285 10 residues pruned to eliminate duplicates Z: 6 5.250 1.363 0.364 0.804 1.000 0.600 O 0.969 Z: 10 2.250 1.417 0.342 0.230 0.778 0.333 CB 0.694 Z: 8 4.202 1.446 0.599 0.849 1.000 0.857 CB 0.509 Z: 7 2.171 1.800 -0.187 0.523 0.667 0.500 CB 0.888 Z: 7 4.965 1.956 0.137 0.545 0.667 0.500 CB 1.309 7 residues pruned to eliminate duplicates Z: 9 8.225 1.524 0.429 0.866 1.000 0.750 CB 0.977 7 residues pruned to eliminate duplicates Z: 7 7.311 1.803 0.243 0.811 1.000 0.833 CB 1.015 Z: 11 3.474 1.583 0.390 0.347 0.600 0.400 CB 0.982 Z: 6 4.028 1.685 0.142 0.449 0.800 0.400 CB 1.233 Z: 6 12.772 1.998 0.586 0.553 1.000 0.600 N 1.711 Z: 10 6.627 1.601 0.405 0.763 0.889 0.667 CB 0.875 Z: 13 6.689 1.785 0.201 0.303 0.750 0.583 N 1.495 Z: 9 3.774 1.535 0.186 0.219 0.875 0.500 CB 1.165 Z: 10 5.072 1.631 0.252 0.221 0.889 0.444 CB 1.293 Z: 7 4.166 1.634 -0.104 0.494 1.000 0.500 N 1.170 Z: 6 2.537 1.579 0.305 0.288 0.600 0.400 O 1.164 Z: 8 4.128 1.604 0.239 0.395 0.857 0.714 CB 1.024 Z: 8 4.110 1.638 0.086 0.469 0.714 0.571 CB 1.262 9 residues pruned to eliminate duplicates Z: 11 5.142 1.515 0.301 0.286 0.800 0.300 N 1.312 Z: 8 7.547 1.600 0.312 0.820 1.000 0.857 CB 1.030 Z: 9 5.032 1.473 0.652 0.280 0.750 0.500 N 1.251 6 1.878 1.315 0.425 0.370 0.600 0.400 CB 0.859 ? Z: 9 3.188 1.665 0.574 0.431 0.625 0.375 CB 0.739 Z: 7 5.760 1.601 0.003 0.551 1.000 0.833 N 1.393 8 residues pruned to eliminate duplicates Z: 9 3.455 1.646 0.427 0.291 0.750 0.375 CB 0.877 Z: 6 4.286 1.609 0.217 0.445 0.800 0.400 CB 1.295 Z: 6 3.698 1.691 0.223 0.537 0.600 0.600 CB 1.285 Z: 8 3.486 1.613 0.331 0.400 0.714 0.429 CB 0.954 Z: 10 4.950 1.773 0.297 0.480 0.778 0.556 CB 0.942 9 residues pruned to eliminate duplicates Z: 11 4.434 1.313 1.055 0.381 0.600 0.100 N 0.982 8 residues pruned to eliminate duplicates Z: 10 5.837 1.603 0.698 0.504 0.667 0.333 CB 1.068 Z: 10 3.103 1.548 0.075 0.247 0.778 0.556 CB 1.069 6 residues pruned to eliminate duplicates Z: 7 2.196 1.394 0.148 0.256 0.667 0.667 N 1.112 6 1.541 1.303 0.595 0.309 0.600 0.600 N 0.683 ? Z: 6 3.758 1.591 0.345 0.558 0.800 0.400 O 0.928 Z: 7 3.941 1.807 0.177 0.241 0.667 0.333 CB 1.531 Z: 6 3.760 1.122 0.712 0.813 1.000 0.600 O 0.667 Z: 6 4.964 1.734 0.662 0.406 0.600 0.200 N 1.417 Z: 6 2.687 1.417 0.306 0.446 0.600 0.600 CB 1.144 Z: 8 5.773 1.669 0.369 0.384 0.714 0.286 N 1.512 7 residues pruned to eliminate duplicates Z: 7 2.783 1.776 -0.093 0.698 0.833 0.667 CB 0.707 Z: 6 2.701 1.540 -0.009 0.278 1.000 0.600 CB 1.017 Z: 9 4.148 1.614 0.398 0.366 0.625 0.500 CB 1.200 Z: 6 4.583 1.510 0.624 0.667 0.800 0.800 CB 0.896 Z: 8 3.183 1.508 -0.033 0.299 0.857 0.286 CB 1.204 Z: 6 8.201 1.751 0.615 0.582 1.000 0.800 CB 1.199 6 1.815 1.563 0.355 0.298 0.600 0.600 CB 0.801 ? Z: 8 3.359 1.506 0.595 0.380 0.571 0.429 N 1.050 Z: 8 2.444 1.528 0.148 0.204 0.714 0.571 CB 1.048 6 1.706 1.464 0.016 0.371 0.600 0.400 CB 0.981 ? Z: 8 5.980 1.781 0.444 0.728 0.714 0.429 CB 1.002 7 residues pruned to eliminate duplicates Z: 16 7.996 1.763 0.439 0.643 0.867 0.600 CB 0.822 6 residues pruned to eliminate duplicates Z: 7 6.471 1.899 0.286 0.627 0.667 0.333 CB 1.439 6 residues pruned to eliminate duplicates Z: 6 7.254 1.665 0.717 0.515 1.000 0.600 N 1.119 Z: 10 4.327 1.736 -0.125 0.517 0.889 0.444 CB 1.051 16 residues pruned to eliminate duplicates Z: 10 3.542 1.398 0.409 0.192 0.667 0.444 O 1.299 Z: 6 5.829 1.563 0.166 0.554 1.000 0.800 N 1.358 Z: 9 7.469 1.709 0.261 0.640 0.875 0.625 CB 1.228 Z: 17 6.857 1.515 0.309 0.449 0.688 0.500 CB 1.325 13 residues pruned to eliminate duplicates Z: 10 2.504 1.359 0.042 0.223 0.889 0.333 O 0.917 Z: 6 3.843 1.364 0.646 0.636 0.800 0.800 N 0.843 Z: 6 3.660 1.646 0.655 0.321 0.800 0.600 CB 0.914 Z: 10 5.430 1.733 0.465 0.498 0.889 0.556 CB 0.803 8 residues pruned to eliminate duplicates Z: 7 3.289 1.422 0.707 0.374 1.000 0.667 CB 0.633 6 residues pruned to eliminate duplicates Z: 6 2.439 1.332 0.710 0.480 0.600 0.600 CB 0.815 Z: 8 3.107 1.691 0.207 0.255 0.571 0.429 CB 1.334 Z: 6 3.795 1.664 0.698 0.292 0.600 0.400 O 1.265 Z: 7 3.273 1.390 0.472 0.371 0.833 0.667 CB 0.899 Z: 7 6.053 1.486 0.398 0.727 1.000 0.667 O 0.970 5 residues pruned to eliminate duplicates Z: 9 3.846 1.821 0.048 0.549 0.625 0.625 CB 1.087 Z: 6 3.355 1.453 0.726 0.520 0.800 0.400 CB 0.734 7 1.081 1.267 0.837 0.461 0.833 0.667 CB 0.237 ? Z: 6 2.069 1.371 1.495 0.352 0.400 0.400 N 0.794 Z: 8 3.448 1.315 0.374 0.312 0.857 0.571 N 1.037 Z: 7 3.438 1.528 0.366 0.239 0.833 0.333 CB 1.091 Z: 6 3.676 1.683 0.069 0.658 0.600 0.200 N 1.315 Z: 10 3.356 1.420 0.358 0.475 0.667 0.556 CB 0.893 Z: 6 2.186 1.234 0.322 0.446 0.800 0.600 CB 0.792 Z: 11 3.690 1.358 0.320 0.384 0.800 0.500 N 0.921 11 residues pruned to eliminate duplicates Z: 6 3.591 1.267 0.920 0.299 0.800 0.600 CB 1.034 Z: 14 4.222 1.502 0.409 0.360 0.692 0.308 CB 0.929 13 residues pruned to eliminate duplicates Z: 7 3.228 1.513 0.273 0.255 0.833 0.333 O 1.088 Z: 6 4.620 1.760 0.362 0.470 0.800 0.800 CB 1.110 Z: 7 2.296 1.098 0.016 0.765 1.000 0.667 O 0.664 Z: 6 4.090 1.423 0.465 0.508 0.800 0.400 C 1.088 Z: 8 3.658 1.513 0.315 0.300 0.857 0.286 CB 1.013 Z: 6 4.017 1.490 0.952 0.492 0.600 0.400 O 1.037 Z: 7 2.151 1.444 0.665 0.312 0.500 0.333 N 0.899 Z: 8 5.152 1.911 -0.033 0.458 0.857 0.571 CB 1.283 11 residues pruned to eliminate duplicates 6 1.457 1.562 0.580 0.422 0.600 0.400 CB 0.477 ? Z: 6 2.837 1.434 0.859 0.449 0.600 0.400 CB 0.836 Z: 11 4.786 1.464 0.585 0.420 0.600 0.500 N 1.182 Z: 6 3.500 1.601 0.572 0.362 0.600 0.400 CB 1.202 Z: 6 2.262 1.622 0.729 0.100 0.600 0.200 CB 1.002 Z: 10 6.031 1.694 0.314 0.457 0.778 0.222 CB 1.213 11 residues pruned to eliminate duplicates 7 1.778 1.375 0.622 0.217 0.667 0.333 CB 0.681 ? Z: 6 3.006 1.519 0.719 0.299 0.600 0.600 CB 1.073 Z: 7 3.808 1.431 0.652 0.247 0.833 0.500 CB 1.056 6 1.290 1.092 0.062 0.591 0.800 0.400 CB 0.570 ? Z: 6 2.173 1.437 0.555 0.360 0.600 0.400 CB 0.843 Z: 6 2.858 1.513 0.105 0.453 0.800 0.200 CB 1.002 Z: 8 5.139 1.434 0.594 0.618 0.857 0.571 CB 0.887 Z: 6 2.916 1.271 0.411 0.408 0.800 0.600 O 1.002 Z: 8 3.018 1.260 0.894 0.303 0.571 0.571 N 1.042 6 1.825 1.300 0.474 0.297 0.600 0.600 N 0.891 ? Z: 7 7.990 1.828 0.166 0.579 1.000 0.167 N 1.418 Z: 7 4.818 1.593 0.198 0.763 0.833 0.833 CB 0.980 Z: 7 4.851 1.362 0.787 0.403 0.833 0.500 CB 1.081 Z: 7 4.417 0.952 0.782 0.818 1.000 1.000 CB 0.807 Z: 9 6.762 1.519 0.635 0.484 0.875 0.625 CB 1.118 Z: 6 2.239 1.222 0.414 0.298 1.000 0.600 N 0.727 Z: 10 4.449 1.693 0.320 0.362 0.556 0.444 O 1.386 Z: 6 2.562 1.401 0.436 0.239 0.600 0.600 CB 1.285 6 1.768 1.407 0.603 0.142 0.600 0.200 N 0.910 ? Z: 7 3.327 1.519 0.528 0.249 0.667 0.500 O 1.171 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.496 1.930 0.549 0.300 0.600 0.600 CB 1.401 Z: 6 7.892 1.567 0.667 0.467 1.000 0.800 CA 1.398 6 residues pruned to eliminate duplicates Z: 6 2.037 1.650 -0.008 0.312 0.600 0.400 CB 1.143 Z: 8 4.000 1.467 0.162 0.753 0.714 0.429 CB 0.991 Z: 8 3.745 1.448 0.216 0.760 0.857 0.571 CB 0.745 15 residues pruned to eliminate duplicates Z: 6 2.605 1.660 -0.070 0.310 0.800 0.800 CB 1.165 6 residues pruned to eliminate duplicates Z: 8 10.523 1.879 0.506 0.424 1.000 0.286 N 1.520 8 residues pruned to eliminate duplicates Z: 10 7.774 1.892 0.359 0.376 0.889 0.667 CB 1.295 10 residues pruned to eliminate duplicates Z: 11 9.905 1.926 0.346 0.534 0.900 0.500 CB 1.299 11 residues pruned to eliminate duplicates Z: 8 4.951 1.677 0.471 0.396 0.857 0.571 CB 0.988 8 residues pruned to eliminate duplicates Z: 13 7.914 1.888 0.202 0.508 0.750 0.417 CB 1.331 13 residues pruned to eliminate duplicates Z: 15 9.575 1.890 0.254 0.547 0.857 0.357 CB 1.203 15 residues pruned to eliminate duplicates 7 1.910 1.333 0.185 0.323 0.667 0.500 N 0.900 ? Z: 6 4.468 1.395 0.188 0.663 1.000 0.800 O 1.037 6 residues pruned to eliminate duplicates Z: 13 4.237 1.781 0.094 0.330 0.667 0.417 CB 1.135 13 residues pruned to eliminate duplicates Z: 9 3.451 1.712 0.385 0.193 0.750 0.250 CB 0.990 Z: 7 5.012 1.610 0.265 0.711 0.833 0.667 CB 0.995 Z: 6 9.182 1.683 0.409 0.810 1.000 1.000 N 1.322 7 residues pruned to eliminate duplicates Z: 6 2.266 1.167 0.626 0.396 0.800 0.600 O 0.744 Z: 6 3.086 1.507 0.532 0.124 0.800 0.400 N 1.198 Z: 6 3.549 1.770 0.123 0.339 0.600 0.200 N 1.586 6 residues pruned to eliminate duplicates Z: 8 4.512 1.725 -0.022 0.360 0.857 0.571 CB 1.370 5 residues pruned to eliminate duplicates Z: 6 6.777 1.895 0.655 0.491 0.800 0.400 N 1.219 6 residues pruned to eliminate duplicates Z: 9 11.214 1.851 0.702 0.660 0.875 0.250 CB 1.240 8 residues pruned to eliminate duplicates Z: 8 11.934 1.856 0.814 0.849 0.857 0.714 N 1.158 8 residues pruned to eliminate duplicates Z: 7 10.521 1.888 0.408 0.861 1.000 0.833 CB 1.187 9 residues pruned to eliminate duplicates Z: 7 15.305 2.057 0.707 0.872 0.833 0.667 N 1.556 8 residues pruned to eliminate duplicates Z: 6 4.585 1.708 0.406 0.508 0.600 0.200 O 1.411 Z: 6 6.827 1.664 0.458 0.412 1.000 0.400 CB 1.379 5 residues pruned to eliminate duplicates Z: 6 4.728 1.656 0.342 0.321 1.000 0.400 CB 1.158 Z: 8 5.352 1.677 0.587 0.307 0.714 0.429 CB 1.319 8 residues pruned to eliminate duplicates Z: 8 7.098 1.696 0.449 0.345 1.000 0.286 CB 1.293 6 residues pruned to eliminate duplicates Z: 6 4.506 1.743 0.267 0.486 0.800 0.400 CB 1.157 6 residues pruned to eliminate duplicates Z: 15 6.080 1.752 0.159 0.377 0.857 0.357 CB 1.064 15 residues pruned to eliminate duplicates Z: 15 5.468 1.727 0.271 0.264 0.786 0.214 CB 1.109 12 residues pruned to eliminate duplicates Z: 10 5.461 1.620 0.294 0.528 0.778 0.222 CB 1.086 10 residues pruned to eliminate duplicates Z: 7 4.657 1.582 -0.055 0.882 1.000 0.833 CB 0.920 12 residues pruned to eliminate duplicates Z: 7 4.459 1.682 0.197 0.728 0.667 0.500 CB 1.104 8 residues pruned to eliminate duplicates Z: 9 4.199 1.627 0.097 0.705 0.750 0.375 CB 0.921 8 residues pruned to eliminate duplicates Z: 11 7.831 1.670 0.454 0.715 0.900 0.700 CB 0.933 11 residues pruned to eliminate duplicates Z: 8 3.876 1.336 0.538 0.420 0.714 0.571 CB 1.085 Z: 6 4.146 1.444 0.474 0.561 0.800 0.800 O 1.026 6 residues pruned to eliminate duplicates Z: 6 7.711 1.603 1.029 0.671 0.800 0.800 N 1.132 Z: 7 13.131 2.058 0.420 0.802 1.000 0.833 CB 1.409 16 residues pruned to eliminate duplicates Z: 10 9.655 1.750 0.235 0.834 1.000 0.778 CB 1.117 10 residues pruned to eliminate duplicates Z: 10 7.702 1.802 0.264 0.644 0.778 0.667 CB 1.266 10 residues pruned to eliminate duplicates Z: 10 8.016 1.858 0.578 0.655 0.778 0.667 CB 1.015 10 residues pruned to eliminate duplicates Z: 13 4.696 1.812 0.376 0.383 0.750 0.417 CB 0.821 13 residues pruned to eliminate duplicates Z: 11 7.016 1.701 0.640 0.614 0.800 0.700 CB 0.892 11 residues pruned to eliminate duplicates Z: 7 6.522 1.892 0.371 0.398 0.833 0.333 CB 1.371 8 residues pruned to eliminate duplicates Z: 9 6.706 1.664 0.531 0.844 0.875 0.625 CB 0.791 9 residues pruned to eliminate duplicates Z: 8 6.116 1.810 0.281 0.780 0.857 0.571 CB 0.909 7 residues pruned to eliminate duplicates Z: 8 7.288 1.739 0.543 0.809 1.000 0.857 CB 0.784 8 residues pruned to eliminate duplicates Z: 10 12.363 1.965 0.412 0.835 0.889 0.556 CB 1.252 11 residues pruned to eliminate duplicates Z: 6 8.341 2.046 0.300 0.734 0.800 0.800 N 1.420 6 residues pruned to eliminate duplicates Z: 6 7.440 1.719 0.164 0.674 1.000 0.600 O 1.417 6 residues pruned to eliminate duplicates Z: 10 9.130 1.843 0.417 0.583 0.778 0.444 N 1.383 9 residues pruned to eliminate duplicates Z: 13 9.676 1.513 0.523 0.744 0.917 0.583 O 1.063 13 residues pruned to eliminate duplicates Z: 9 6.585 1.816 0.556 0.669 0.625 0.375 CB 1.127 9 residues pruned to eliminate duplicates Z: 10 6.978 1.709 0.502 0.563 0.778 0.222 N 1.096 10 residues pruned to eliminate duplicates Z: 6 3.580 1.532 0.382 0.145 1.000 0.600 N 1.173 7 residues pruned to eliminate duplicates Z: 6 2.200 1.155 0.824 0.386 0.800 0.400 N 0.659 6 residues pruned to eliminate duplicates Z: 12 3.243 1.671 0.045 0.111 0.727 0.273 N 1.259 10 residues pruned to eliminate duplicates Z: 6 2.858 1.401 0.593 0.252 0.800 0.400 N 0.952 Z: 6 2.921 1.515 0.436 0.280 0.800 0.200 O 0.962 23 residues pruned to eliminate duplicates Z: 7 3.915 1.417 0.422 0.577 0.667 0.500 CB 1.105 Z: 6 2.105 1.987 0.095 0.207 0.400 0.200 CB 1.530 13 residues pruned to eliminate duplicates Z: 6 5.330 2.048 0.120 0.460 0.800 0.600 CB 1.353 6 residues pruned to eliminate duplicates Z: 14 5.620 1.998 0.386 0.287 0.538 0.231 CB 1.329 14 residues pruned to eliminate duplicates Z: 12 6.089 1.980 0.309 0.224 0.727 0.545 CB 1.344 12 residues pruned to eliminate duplicates Z: 19 5.059 1.875 0.179 0.110 0.667 0.278 CB 1.326 27 residues pruned to eliminate duplicates Z: 20 8.259 1.776 0.482 0.180 0.789 0.421 CB 1.342 22 residues pruned to eliminate duplicates Z: 10 14.172 1.851 0.642 0.799 0.889 0.667 CB 1.347 9 residues pruned to eliminate duplicates Z: 11 15.396 1.890 0.514 0.836 1.000 1.000 CB 1.274 10 residues pruned to eliminate duplicates Z: 12 10.662 1.766 0.475 0.781 0.909 0.818 CB 1.060 12 residues pruned to eliminate duplicates Z: 12 10.140 1.714 0.843 0.432 0.909 0.364 CB 1.142 12 residues pruned to eliminate duplicates Z: 9 15.171 1.984 1.039 0.674 0.875 0.625 CB 1.291 9 residues pruned to eliminate duplicates Z: 12 7.717 1.752 0.680 0.466 0.727 0.364 CB 1.125 12 residues pruned to eliminate duplicates Z: 11 8.564 1.660 0.840 0.494 0.800 0.400 CB 1.115 11 residues pruned to eliminate duplicates Z: 14 9.631 1.750 0.616 0.474 0.846 0.615 CB 1.147 20 residues pruned to eliminate duplicates Z: 7 9.066 1.936 0.998 0.783 0.833 0.833 CB 0.895 Z: 6 3.020 1.526 -0.071 0.616 0.800 0.400 CB 1.067 Z: 7 10.961 1.912 0.446 0.744 1.000 0.667 CB 1.301 Z: 7 8.297 1.860 0.152 0.788 1.000 0.833 CB 1.228 7 residues pruned to eliminate duplicates Z: 10 5.368 1.585 0.381 0.505 0.778 0.333 CB 1.046 5 residues pruned to eliminate duplicates Z: 7 8.010 1.836 0.293 0.762 0.833 0.500 CB 1.310 11 residues pruned to eliminate duplicates Z: 8 8.319 1.805 0.417 0.852 0.857 0.714 CB 1.061 8 residues pruned to eliminate duplicates Z: 7 8.453 1.775 0.544 0.859 0.833 0.500 CB 1.112 7 residues pruned to eliminate duplicates Z: 8 9.399 1.865 0.303 0.883 1.000 0.857 CB 1.057 Z: 8 10.542 1.902 0.502 0.747 0.857 0.714 O 1.305 8 residues pruned to eliminate duplicates Z: 7 12.939 2.029 0.384 0.854 1.000 0.667 CB 1.389 8 residues pruned to eliminate duplicates Z: 8 11.291 1.975 0.165 0.859 1.000 1.000 CB 1.365 8 residues pruned to eliminate duplicates Z: 6 9.198 1.961 0.348 0.724 1.000 0.800 CB 1.271 5 residues pruned to eliminate duplicates Z: 8 14.663 1.870 0.673 0.874 1.000 0.857 O 1.289 7 residues pruned to eliminate duplicates Z: 8 7.372 1.798 0.439 0.689 1.000 0.571 CB 0.905 8 residues pruned to eliminate duplicates Z: 7 6.720 1.886 0.384 0.515 0.667 0.333 N 1.553 Z: 10 5.421 1.666 -0.007 0.503 0.889 0.444 O 1.224 7 residues pruned to eliminate duplicates Z: 9 7.044 1.720 0.265 0.506 0.875 0.500 O 1.301 10 residues pruned to eliminate duplicates Z: 6 4.821 1.656 0.670 0.466 0.800 0.400 O 1.009 6 residues pruned to eliminate duplicates Z: 10 6.002 1.548 0.656 0.734 0.889 0.667 CB 0.711 Z: 7 6.859 1.809 0.694 0.456 0.833 0.333 CB 1.147 5 residues pruned to eliminate duplicates Z: 14 7.720 1.601 0.368 0.546 0.769 0.538 CB 1.215 20 residues pruned to eliminate duplicates Z: 11 10.015 1.765 0.149 0.792 1.000 0.700 CB 1.209 11 residues pruned to eliminate duplicates Z: 13 12.614 1.786 0.513 0.554 0.917 0.750 CB 1.395 14 residues pruned to eliminate duplicates Z: 11 6.445 1.719 0.005 0.643 0.800 0.500 CB 1.290 11 residues pruned to eliminate duplicates Z: 8 3.270 1.625 0.825 0.287 0.429 0.143 CB 1.235 Z: 7 4.251 1.750 -0.134 0.467 1.000 0.833 CB 1.184 6 residues pruned to eliminate duplicates Z: 6 2.177 1.595 0.085 0.291 0.600 0.000 CB 1.186 6 residues pruned to eliminate duplicates Z: 10 8.567 1.996 0.192 0.419 0.889 0.444 CB 1.469 18 residues pruned to eliminate duplicates Z: 9 12.468 1.803 0.447 0.840 1.000 0.750 CB 1.261 9 residues pruned to eliminate duplicates Z: 9 7.369 1.830 0.421 0.599 0.875 0.625 CB 1.041 9 residues pruned to eliminate duplicates Z: 12 10.439 1.744 0.323 0.622 1.000 0.727 CB 1.217 14 residues pruned to eliminate duplicates Z: 12 6.478 1.597 0.300 0.777 0.909 0.636 CB 0.811 12 residues pruned to eliminate duplicates Z: 7 5.819 1.964 0.392 0.406 0.667 0.500 CB 1.439 7 residues pruned to eliminate duplicates Z: 13 6.741 1.607 0.952 0.411 0.667 0.167 CB 1.021 13 residues pruned to eliminate duplicates Z: 8 9.914 1.878 0.396 0.740 1.000 0.714 CB 1.152 8 residues pruned to eliminate duplicates Z: 6 5.031 1.658 0.217 0.370 1.000 0.400 CB 1.282 Z: 6 3.694 1.323 0.656 0.246 1.000 0.600 N 1.010 Z: 7 4.417 1.560 1.009 0.354 0.833 0.167 N 0.808 3 residues pruned to eliminate duplicates 250 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 11 D: 7 E: 11 F: 7 G: 12 H: 6 I: 7 J: 16 K: 6 L: 6 M: 6 N: 6 O: 18 P: 8 Q: 6 R: 7 S: 8 T: 11 U: 11 V: 8 W: 9 X: 9 Y: 14 Z: 11 Z: 14 CC for partial structure against native data = 15.40 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.420, Connect. = 0.572 for dens.mod. cycle 1 = 0.300, Contrast = 0.477, Connect. = 0.591 for dens.mod. cycle 2 = 0.300, Contrast = 0.535, Connect. = 0.633 for dens.mod. cycle 3 = 0.300, Contrast = 0.542, Connect. = 0.644 for dens.mod. cycle 4 = 0.300, Contrast = 0.548, Connect. = 0.652 for dens.mod. cycle 5 = 0.300, Contrast = 0.550, Connect. = 0.657 for dens.mod. cycle 6 = 0.300, Contrast = 0.551, Connect. = 0.662 for dens.mod. cycle 7 = 0.300, Contrast = 0.552, Connect. = 0.665 for dens.mod. cycle 8 = 0.300, Contrast = 0.552, Connect. = 0.667 for dens.mod. cycle 9 = 0.300, Contrast = 0.552, Connect. = 0.669 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2516 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 644 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 10.014 1.926 0.335 0.866 0.833 0.667 N 1.397 B: 9 8.008 1.669 0.492 0.641 0.875 0.625 N 1.139 C: 7 4.143 1.836 0.050 0.388 0.833 0.500 CB 1.186 D: 11 7.610 1.762 0.363 0.647 0.800 0.600 CB 1.092 E: 7 8.368 1.771 0.359 0.697 0.833 0.667 N 1.423 F: 11 7.550 1.440 0.648 0.508 0.900 0.500 N 1.109 11 residues pruned to eliminate duplicates G: 7 3.515 1.564 0.417 0.353 0.667 0.333 N 1.139 H: 6 4.953 1.513 0.408 0.680 1.000 0.600 CB 0.881 I: 7 9.357 1.931 0.549 0.648 0.833 0.500 CB 1.334 8 residues pruned to eliminate duplicates J: 14 10.600 1.773 0.191 0.749 0.923 0.769 CB 1.208 K: 8 4.428 1.673 0.172 0.353 0.857 0.286 CB 1.167 L: 7 3.895 1.625 -0.006 0.657 1.000 0.500 CB 0.851 M: 7 11.141 1.926 0.095 0.758 1.000 0.500 O 1.715 N: 7 7.554 1.781 0.465 0.751 1.000 0.667 CB 0.944 O: 9 4.094 1.903 0.165 0.232 0.625 0.375 CB 1.428 P: 11 9.697 1.906 0.262 0.641 1.000 0.600 CB 1.117 11 residues pruned to eliminate duplicates Q: 6 3.855 1.859 0.576 0.260 0.600 0.600 N 1.290 6 residues pruned to eliminate duplicates R: 11 3.773 1.651 0.326 0.408 0.600 0.500 CB 1.000 S: 6 5.251 1.324 1.567 0.653 0.600 0.200 O 0.999 T: 8 6.760 1.938 0.170 0.562 0.857 0.571 CB 1.238 8 residues pruned to eliminate duplicates U: 6 6.545 1.747 0.360 0.293 1.000 0.400 CB 1.553 V: 13 8.667 1.995 0.164 0.460 0.750 0.333 CB 1.497 W: 6 2.027 1.595 -0.135 0.439 0.800 0.400 CB 0.875 X: 9 9.378 1.788 0.461 0.793 1.000 0.375 CB 0.982 7 residues pruned to eliminate duplicates Y: 6 11.482 1.974 0.594 0.834 1.000 1.000 CB 1.223 Z: 6 6.684 1.638 0.264 0.565 1.000 0.600 N 1.355 Z: 10 6.039 1.733 0.441 0.348 0.889 0.556 CB 1.070 Z: 7 7.802 1.760 0.153 0.698 1.000 0.500 CB 1.309 Z: 6 2.827 1.449 0.351 0.300 0.800 0.400 N 1.009 Z: 8 3.902 1.676 0.527 0.481 0.714 0.143 N 0.822 Z: 6 2.548 1.558 0.870 0.725 0.800 0.800 CB 0.399 Z: 6 7.262 1.437 1.190 0.650 0.800 0.600 CA 1.121 Z: 7 2.428 1.806 -0.199 0.278 0.667 0.500 CB 1.321 Z: 6 3.050 1.616 1.118 0.607 0.400 0.400 CB 0.899 Z: 10 3.490 1.613 0.148 0.325 0.667 0.333 CB 1.142 8 residues pruned to eliminate duplicates Z: 6 4.679 1.833 0.233 0.353 0.800 0.400 CB 1.357 Z: 11 8.043 1.821 0.577 0.491 0.700 0.400 CB 1.277 Z: 7 15.098 1.870 0.968 0.819 0.833 0.667 CB 1.523 6 residues pruned to eliminate duplicates Z: 9 5.714 1.792 0.616 0.331 0.625 0.250 N 1.343 Z: 9 7.330 1.723 0.461 0.598 0.750 0.750 CB 1.250 Z: 7 5.855 1.733 0.355 0.523 0.833 0.500 CB 1.194 Z: 7 4.141 1.480 0.072 0.554 0.833 0.500 N 1.214 6 residues pruned to eliminate duplicates Z: 9 9.190 1.838 0.284 0.689 0.875 0.750 O 1.323 10 residues pruned to eliminate duplicates Z: 6 12.090 1.920 0.499 0.720 1.000 0.600 CB 1.541 7 residues pruned to eliminate duplicates Z: 9 6.275 1.856 0.358 0.290 0.875 0.250 CB 1.274 Z: 7 10.317 1.728 0.256 0.795 1.000 0.667 O 1.498 7 residues pruned to eliminate duplicates Z: 9 9.095 1.839 0.096 0.772 1.000 0.750 CB 1.255 Z: 6 3.533 1.710 0.375 0.453 1.000 0.600 CB 0.706 Z: 9 6.050 1.786 0.437 0.698 0.875 0.375 CB 0.795 Z: 12 3.001 1.672 0.234 0.203 0.545 0.364 CB 1.145 Z: 8 9.543 2.013 0.228 0.606 1.000 0.714 CB 1.319 7 residues pruned to eliminate duplicates Z: 13 9.274 1.766 0.435 0.577 0.833 0.417 CB 1.177 Z: 7 3.814 1.611 0.664 0.357 0.667 0.500 CB 1.017 Z: 9 6.155 1.675 0.682 0.382 0.750 0.250 CB 1.168 7 1.159 1.203 0.080 0.282 0.500 0.500 CB 0.931 ? Z: 6 4.733 1.742 0.274 0.446 0.800 0.400 CB 1.260 Z: 6 4.886 1.543 0.358 0.413 1.000 0.400 N 1.143 Z: 8 10.486 1.877 0.052 0.810 1.000 0.857 CB 1.533 8 residues pruned to eliminate duplicates Z: 6 3.088 1.647 0.434 0.488 0.600 0.600 N 0.987 Z: 10 9.412 1.645 0.644 0.818 1.000 0.778 CB 0.881 9 residues pruned to eliminate duplicates Z: 10 5.733 1.690 0.288 0.426 0.889 0.556 CB 1.067 Z: 8 5.393 1.711 0.344 0.694 1.000 0.714 CB 0.743 Z: 6 4.366 1.859 0.034 0.804 0.800 0.800 CB 0.973 6 residues pruned to eliminate duplicates Z: 8 4.624 1.702 0.269 0.462 0.857 0.286 CB 0.981 Z: 13 3.930 1.318 0.459 0.316 0.750 0.250 CB 0.964 Z: 6 3.639 1.741 0.177 0.749 1.000 0.600 CB 0.636 6 residues pruned to eliminate duplicates Z: 10 6.411 1.805 0.775 0.293 0.667 0.333 CB 1.262 Z: 9 6.197 1.752 0.138 0.442 0.875 0.625 O 1.333 Z: 7 4.442 1.919 0.230 0.463 0.833 0.500 CB 0.958 Z: 18 6.507 1.585 0.230 0.407 0.882 0.412 CB 1.011 Z: 7 4.255 1.518 0.526 0.389 0.667 0.667 N 1.265 Z: 6 5.227 1.686 0.218 0.798 0.800 0.800 N 1.097 Z: 7 9.847 1.888 0.530 0.812 0.833 0.667 CB 1.273 Z: 10 3.097 1.635 0.440 0.148 0.556 0.333 CB 1.218 13 residues pruned to eliminate duplicates 7 1.753 1.784 -0.071 0.405 0.833 0.500 CB 0.572 ? Z: 6 5.363 1.524 0.388 0.806 1.000 0.800 N 0.868 6 1.637 1.761 0.136 0.354 0.400 0.400 CB 1.072 ? Z: 6 4.283 1.498 0.348 0.369 0.800 0.400 CA 1.364 6 1.982 1.441 0.446 0.281 0.600 0.400 CB 0.907 ? Z: 13 6.219 1.643 0.478 0.564 0.667 0.333 CB 1.043 Z: 7 4.018 1.692 0.078 0.378 1.000 0.333 O 1.025 Z: 6 3.133 1.371 0.508 0.602 0.800 0.400 N 0.768 Z: 7 6.838 1.692 0.296 0.680 0.833 0.667 CB 1.294 Z: 11 5.707 1.743 0.218 0.359 0.800 0.600 CB 1.238 Z: 6 5.928 1.759 0.212 0.712 1.000 0.400 O 1.025 Z: 6 3.454 1.568 0.221 0.449 0.800 0.400 CB 1.062 Z: 6 2.866 1.720 0.107 0.412 0.800 0.400 CB 0.923 Z: 6 3.085 1.375 0.464 0.425 0.800 0.200 CB 0.926 Z: 9 2.338 1.489 0.899 0.275 0.375 0.250 N 1.006 Z: 7 3.188 1.882 -0.337 0.702 1.000 0.667 CB 0.868 Z: 9 6.787 1.672 0.822 0.338 0.750 0.375 CB 1.254 Z: 6 3.411 1.663 -0.088 0.709 1.000 0.800 CB 0.832 Z: 14 6.170 1.678 0.343 0.313 0.769 0.462 CB 1.214 Z: 7 5.701 1.800 0.417 0.405 0.667 0.667 CB 1.513 6 residues pruned to eliminate duplicates Z: 7 8.446 1.658 0.294 0.857 1.000 0.833 CB 1.185 7 residues pruned to eliminate duplicates Z: 8 8.024 1.834 0.082 0.748 0.857 0.857 CB 1.430 12 residues pruned to eliminate duplicates 8 1.910 1.492 0.045 0.340 0.714 0.571 CB 0.772 ? Z: 9 3.731 1.665 0.093 0.368 0.625 0.625 N 1.336 Z: 10 4.037 1.267 0.740 0.320 0.778 0.333 O 0.957 6 1.815 1.493 0.207 0.100 0.800 0.200 N 0.938 ? Z: 7 2.708 1.607 0.449 0.261 0.667 0.500 CB 0.936 Z: 8 11.564 1.924 0.402 0.866 0.857 0.714 CB 1.384 6 residues pruned to eliminate duplicates Z: 7 2.684 1.504 0.510 0.249 0.667 0.333 CB 0.967 Z: 9 5.075 1.817 0.284 0.396 0.625 0.625 O 1.373 6 0.516 1.271 -0.018 0.299 0.600 0.200 CB 0.386 ? Z: 8 4.871 1.619 0.240 0.414 0.714 0.429 CB 1.404 Z: 6 4.877 1.657 0.345 0.673 0.800 0.600 CB 1.043 Z: 8 8.212 1.745 0.341 0.805 1.000 0.571 CB 1.017 8 residues pruned to eliminate duplicates Z: 10 2.813 1.504 0.318 0.205 0.667 0.333 CB 1.007 Z: 7 7.264 1.744 0.432 0.336 1.000 0.500 O 1.421 Z: 9 3.085 1.540 0.003 0.403 0.750 0.500 CB 1.043 Z: 10 2.898 1.485 -0.064 0.277 0.889 0.778 O 1.006 Z: 8 3.154 1.567 0.721 0.369 0.714 0.429 N 0.713 Z: 6 7.329 1.633 0.726 0.666 0.800 0.400 CB 1.247 6 1.682 1.589 0.144 0.752 0.800 0.400 CB 0.413 ? Z: 10 10.452 1.879 0.214 0.693 0.889 0.667 CB 1.439 9 residues pruned to eliminate duplicates Z: 6 2.498 1.419 0.380 0.298 0.600 0.400 CB 1.191 Z: 14 5.228 1.486 0.439 0.422 0.769 0.462 CB 0.956 18 residues pruned to eliminate duplicates Z: 8 3.137 1.582 0.224 0.359 0.714 0.286 CB 0.997 Z: 6 5.204 1.715 0.832 0.458 0.600 0.200 N 1.289 Z: 8 2.987 1.691 0.281 0.245 0.714 0.429 CB 0.980 7 residues pruned to eliminate duplicates Z: 6 5.937 1.723 0.375 0.415 1.000 0.600 N 1.224 Z: 11 11.498 1.637 0.781 0.728 0.900 0.400 CB 1.129 Z: 8 4.771 1.834 0.390 0.446 0.571 0.286 CB 1.308 Z: 6 3.208 1.228 0.484 0.833 0.800 0.800 N 0.739 Z: 6 6.483 1.725 0.285 0.631 0.800 0.800 O 1.446 6 residues pruned to eliminate duplicates Z: 8 2.646 1.513 0.077 0.208 0.714 0.571 CB 1.213 Z: 16 7.069 1.598 0.374 0.417 0.867 0.467 CB 1.046 Z: 18 7.540 1.631 0.262 0.304 0.824 0.529 CB 1.342 17 residues pruned to eliminate duplicates Z: 8 5.799 1.866 0.450 0.384 0.857 0.429 CB 1.069 8 residues pruned to eliminate duplicates Z: 7 2.377 1.585 -0.141 0.458 0.833 0.667 CB 0.892 Z: 9 3.816 1.823 0.158 0.304 0.750 0.375 CB 1.060 9 residues pruned to eliminate duplicates Z: 11 9.326 1.757 0.390 0.636 0.800 0.500 CB 1.329 Z: 8 4.358 1.561 0.474 0.324 0.857 0.714 CB 1.014 7 residues pruned to eliminate duplicates Z: 15 9.340 1.941 0.073 0.494 0.786 0.429 CB 1.535 15 residues pruned to eliminate duplicates Z: 6 2.615 1.266 0.440 0.384 0.800 0.600 CB 0.907 Z: 6 3.020 1.469 0.503 0.367 0.600 0.400 CB 1.176 Z: 9 3.965 1.583 0.291 0.536 0.750 0.500 CB 0.883 7 residues pruned to eliminate duplicates Z: 7 3.085 1.545 0.421 0.379 0.667 0.500 CB 0.980 Z: 15 3.291 1.467 0.395 0.210 0.714 0.357 CB 0.847 Z: 14 8.510 1.729 0.594 0.716 0.923 0.538 CB 0.763 14 residues pruned to eliminate duplicates 6 1.457 1.613 -0.138 0.100 0.800 0.200 CB 0.976 ? Z: 7 3.002 1.244 0.651 0.299 0.833 0.500 O 0.896 Z: 11 5.052 1.550 -0.149 0.778 0.800 0.800 CB 1.185 11 residues pruned to eliminate duplicates Z: 9 6.596 1.679 0.670 0.434 0.750 0.375 N 1.187 Z: 7 3.212 1.487 0.535 0.271 0.833 0.500 CB 0.894 Z: 6 5.417 1.418 0.923 0.413 1.000 0.600 CB 0.973 Z: 9 3.807 1.660 0.317 0.410 0.750 0.500 N 0.901 Z: 10 4.851 1.419 0.358 0.432 0.778 0.222 CB 1.157 Z: 6 3.444 1.706 0.771 0.159 0.600 0.400 CB 1.290 8 1.742 1.386 0.151 0.393 0.571 0.429 CB 0.809 ? Z: 7 2.411 1.299 0.487 0.385 0.667 0.333 N 0.863 Z: 9 4.591 1.472 0.499 0.220 0.875 0.375 N 1.168 Z: 6 5.004 1.716 0.121 0.533 0.800 0.600 N 1.408 Z: 10 4.474 1.666 0.630 0.361 0.667 0.444 CB 0.956 Z: 9 2.727 1.334 0.113 0.307 0.750 0.625 O 1.073 Z: 8 3.101 1.644 0.571 0.382 0.714 0.286 CB 0.720 Z: 6 6.865 1.723 0.185 0.511 1.000 0.800 CB 1.487 6 0.996 1.156 -0.015 0.284 0.600 0.600 CB 0.831 ? Z: 8 2.633 1.898 0.261 0.383 0.571 0.429 CB 0.824 8 residues pruned to eliminate duplicates Z: 7 2.428 1.418 -0.022 0.318 0.833 0.500 N 1.048 Z: 8 2.687 1.529 0.629 0.326 0.714 0.286 CB 0.691 6 1.990 1.357 0.376 0.327 0.600 0.600 CB 0.960 ? Z: 11 2.875 1.482 0.598 0.331 0.500 0.400 CB 0.925 Z: 6 5.651 1.760 0.930 0.494 0.600 0.400 CB 1.247 6 residues pruned to eliminate duplicates 8 0.896 1.023 0.174 0.210 0.714 0.286 N 0.556 ? Z: 7 2.029 1.625 -0.037 0.231 0.667 0.333 CB 1.086 7 residues pruned to eliminate duplicates Z: 9 3.848 1.528 0.490 0.338 0.750 0.250 CB 0.951 Z: 6 4.586 1.397 0.302 0.752 1.000 0.400 N 0.901 Z: 8 3.379 1.568 0.196 0.403 0.714 0.286 CB 1.057 Z: 8 2.880 1.152 0.294 0.382 1.000 0.714 O 0.828 Z: 11 7.731 1.569 0.520 0.556 0.900 0.600 CB 1.079 Z: 11 5.440 1.603 0.633 0.319 0.700 0.300 O 1.147 Z: 9 7.181 1.702 0.322 0.553 0.875 0.625 CB 1.224 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 3.868 1.767 0.252 0.205 0.714 0.429 N 1.312 8 residues pruned to eliminate duplicates Z: 6 3.223 1.674 0.390 0.453 1.000 0.600 CB 0.650 Z: 6 5.077 1.547 0.683 0.355 1.000 0.400 O 1.020 6 residues pruned to eliminate duplicates Z: 6 4.182 1.268 0.863 0.574 1.000 0.400 O 0.737 6 residues pruned to eliminate duplicates Z: 7 2.504 1.210 0.402 0.243 0.833 0.333 O 0.973 Z: 8 3.614 1.583 0.115 0.380 0.714 0.286 CB 1.231 5 residues pruned to eliminate duplicates Z: 6 3.526 1.784 -0.001 0.242 1.000 0.200 CB 1.192 Z: 6 6.882 1.761 0.416 0.514 0.800 0.600 O 1.521 6 residues pruned to eliminate duplicates Z: 7 4.193 1.658 -0.079 0.754 1.000 0.500 CB 0.894 Z: 6 5.670 1.878 0.605 0.765 0.600 0.200 CB 1.109 7 residues pruned to eliminate duplicates Z: 6 2.864 1.422 0.611 0.716 0.600 0.400 N 0.766 6 residues pruned to eliminate duplicates Z: 10 4.820 1.492 0.474 0.326 0.778 0.667 CB 1.137 Z: 8 6.085 1.673 0.678 0.437 0.714 0.286 O 1.224 10 residues pruned to eliminate duplicates Z: 6 4.199 1.498 0.558 0.355 0.800 0.000 CB 1.176 Z: 7 6.587 1.816 0.593 0.403 0.667 0.333 CB 1.544 6 residues pruned to eliminate duplicates Z: 6 3.778 1.723 0.454 0.219 0.800 0.000 CB 1.173 Z: 6 3.132 1.546 0.106 0.306 0.800 0.200 CB 1.271 6 residues pruned to eliminate duplicates Z: 6 5.085 1.528 0.276 0.418 1.000 0.800 O 1.271 7 residues pruned to eliminate duplicates Z: 8 7.115 1.535 0.520 0.509 1.000 0.857 CB 1.141 Z: 7 6.916 1.879 0.179 0.721 0.833 0.833 O 1.252 Z: 6 8.975 1.863 0.551 0.718 1.000 0.800 CB 1.141 Z: 6 7.351 1.923 0.383 0.798 0.800 0.800 CB 1.191 Z: 7 5.741 1.719 0.595 0.309 0.833 0.667 CB 1.268 7 residues pruned to eliminate duplicates Z: 6 5.007 1.783 0.000 0.416 1.000 0.600 CB 1.371 Z: 8 9.222 1.985 0.448 0.531 0.857 0.571 CB 1.372 14 residues pruned to eliminate duplicates Z: 16 11.624 1.994 0.184 0.553 0.800 0.400 CB 1.509 14 residues pruned to eliminate duplicates Z: 7 5.367 1.663 0.428 0.288 1.000 0.333 CB 1.171 7 residues pruned to eliminate duplicates Z: 12 8.710 2.018 -0.097 0.526 1.000 0.364 CB 1.405 12 residues pruned to eliminate duplicates Z: 8 3.217 1.767 0.254 0.304 0.714 0.429 CB 0.956 8 residues pruned to eliminate duplicates Z: 9 5.766 1.932 0.109 0.418 1.000 0.500 CB 1.036 9 residues pruned to eliminate duplicates Z: 8 3.123 1.649 0.590 0.454 0.571 0.286 CB 0.826 Z: 6 7.528 1.762 0.348 0.808 1.000 0.800 CB 1.084 6 residues pruned to eliminate duplicates Z: 9 5.816 1.425 0.488 0.784 1.000 0.750 CB 0.755 8 residues pruned to eliminate duplicates Z: 9 4.212 1.445 0.187 0.478 0.750 0.375 CB 1.183 Z: 6 5.028 1.521 0.211 0.465 1.000 0.200 CB 1.265 Z: 7 9.743 2.027 0.271 0.738 0.833 0.500 N 1.497 7 residues pruned to eliminate duplicates Z: 8 8.255 2.005 0.435 0.601 0.714 0.429 CB 1.379 8 residues pruned to eliminate duplicates Z: 8 5.326 1.809 -0.009 0.493 0.857 0.429 O 1.320 8 residues pruned to eliminate duplicates Z: 9 7.193 1.911 0.420 0.532 0.875 0.500 CB 1.037 9 residues pruned to eliminate duplicates Z: 12 5.147 1.830 0.084 0.371 0.727 0.182 CB 1.234 Z: 13 10.766 1.760 0.523 0.673 0.833 0.500 CB 1.186 26 residues pruned to eliminate duplicates Z: 12 8.927 1.550 0.694 0.623 0.909 0.364 CB 1.004 12 residues pruned to eliminate duplicates Z: 6 7.879 1.786 0.404 0.493 1.000 0.400 CB 1.415 14 residues pruned to eliminate duplicates Z: 9 5.816 1.775 0.546 0.385 0.750 0.250 CB 1.129 9 residues pruned to eliminate duplicates Z: 10 5.194 1.748 0.523 0.407 0.556 0.333 CB 1.291 10 residues pruned to eliminate duplicates Z: 9 7.521 1.660 0.270 0.537 0.875 0.375 N 1.390 9 residues pruned to eliminate duplicates Z: 12 7.075 1.707 0.191 0.479 0.818 0.364 CB 1.309 12 residues pruned to eliminate duplicates Z: 12 6.849 1.680 0.419 0.417 0.727 0.364 CB 1.299 12 residues pruned to eliminate duplicates Z: 11 7.058 1.757 0.521 0.450 0.700 0.600 CB 1.255 11 residues pruned to eliminate duplicates Z: 12 8.298 1.596 0.559 0.489 0.909 0.545 CB 1.118 34 residues pruned to eliminate duplicates Z: 8 2.773 1.563 0.197 0.312 0.571 0.429 CB 1.208 Z: 6 4.694 1.496 0.534 0.488 0.800 0.600 N 1.157 6 residues pruned to eliminate duplicates Z: 6 9.605 1.540 1.133 0.659 1.000 0.600 N 1.128 5 residues pruned to eliminate duplicates Z: 7 8.044 2.011 0.554 0.833 1.000 0.667 CB 0.788 Z: 8 9.041 1.964 0.508 0.779 1.000 0.714 CB 0.902 7 residues pruned to eliminate duplicates Z: 8 7.696 1.925 0.364 0.820 1.000 0.714 CB 0.840 8 residues pruned to eliminate duplicates Z: 7 7.846 1.944 0.649 0.865 1.000 0.833 CB 0.732 7 residues pruned to eliminate duplicates Z: 8 7.240 1.930 0.353 0.826 1.000 0.857 CB 0.790 8 residues pruned to eliminate duplicates Z: 8 3.382 1.641 0.294 0.609 0.714 0.714 CB 0.760 Z: 8 7.069 1.921 0.332 0.690 0.857 0.429 CB 1.024 13 residues pruned to eliminate duplicates Z: 8 8.306 1.627 0.568 0.885 1.000 0.571 CB 0.889 8 residues pruned to eliminate duplicates Z: 9 7.645 1.569 0.470 0.880 1.000 0.750 CB 0.849 9 residues pruned to eliminate duplicates Z: 8 9.368 1.676 0.689 0.726 0.857 0.714 CB 1.189 8 residues pruned to eliminate duplicates Z: 10 7.869 1.902 0.305 0.453 0.778 0.667 N 1.427 9 residues pruned to eliminate duplicates Z: 6 9.410 1.921 0.276 0.786 0.800 0.600 O 1.669 6 residues pruned to eliminate duplicates Z: 9 6.502 1.871 0.202 0.481 0.750 0.375 N 1.389 9 residues pruned to eliminate duplicates Z: 9 5.241 1.891 0.161 0.479 0.625 0.375 CB 1.379 9 residues pruned to eliminate duplicates Z: 10 9.524 1.893 0.216 0.549 0.889 0.444 CB 1.479 10 residues pruned to eliminate duplicates Z: 9 10.404 1.860 0.443 0.803 0.875 0.750 CB 1.203 9 residues pruned to eliminate duplicates Z: 13 11.159 1.746 0.509 0.661 0.833 0.500 CB 1.264 13 residues pruned to eliminate duplicates Z: 8 8.388 2.042 0.279 0.703 0.714 0.571 N 1.412 8 residues pruned to eliminate duplicates Z: 8 6.133 1.707 0.466 0.579 0.714 0.429 N 1.202 7 residues pruned to eliminate duplicates Z: 6 3.210 1.411 0.206 0.683 1.000 0.800 CB 0.713 6 residues pruned to eliminate duplicates Z: 12 13.031 1.831 0.636 0.670 1.000 0.545 CB 1.121 12 residues pruned to eliminate duplicates Z: 10 12.086 1.904 0.617 0.838 1.000 0.889 CB 0.978 10 residues pruned to eliminate duplicates Z: 7 20.731 2.058 0.858 0.766 1.000 0.833 CB 1.748 7 residues pruned to eliminate duplicates Z: 8 10.752 2.154 0.257 0.806 1.000 0.429 CB 1.149 8 residues pruned to eliminate duplicates Z: 9 11.824 2.145 0.417 0.686 0.875 0.500 CB 1.325 9 residues pruned to eliminate duplicates Z: 12 9.925 1.872 0.655 0.501 0.909 0.545 CB 1.061 12 residues pruned to eliminate duplicates Z: 9 11.343 2.115 0.389 0.647 0.875 0.500 CB 1.360 9 residues pruned to eliminate duplicates Z: 11 6.454 1.742 0.177 0.415 0.900 0.400 CB 1.209 7 residues pruned to eliminate duplicates Z: 8 11.675 1.836 0.590 0.830 0.857 0.571 CB 1.326 8 residues pruned to eliminate duplicates Z: 8 6.740 1.957 0.198 0.542 0.714 0.571 CB 1.460 8 residues pruned to eliminate duplicates Z: 8 10.003 1.855 0.247 0.687 1.000 0.571 CB 1.376 10 residues pruned to eliminate duplicates Z: 7 10.308 1.627 0.521 0.842 1.000 0.500 N 1.268 7 residues pruned to eliminate duplicates Z: 11 10.241 1.718 0.609 0.656 0.800 0.600 CB 1.266 11 residues pruned to eliminate duplicates Z: 8 7.865 1.969 0.057 0.734 1.000 0.857 CB 1.157 Z: 9 6.906 1.833 -0.030 0.786 1.000 0.625 CB 1.068 7 residues pruned to eliminate duplicates Z: 7 13.378 2.056 0.418 0.878 1.000 0.500 CB 1.360 9 residues pruned to eliminate duplicates Z: 9 12.469 1.869 0.384 0.890 1.000 0.625 CB 1.226 7 residues pruned to eliminate duplicates Z: 6 9.446 2.081 0.206 0.686 1.000 0.600 CB 1.419 6 residues pruned to eliminate duplicates Z: 9 9.446 2.057 0.335 0.677 0.875 0.625 CB 1.180 10 residues pruned to eliminate duplicates Z: 9 11.796 2.001 0.355 0.852 1.000 0.875 CB 1.137 8 residues pruned to eliminate duplicates Z: 9 5.361 1.536 0.715 0.490 0.750 0.375 CB 0.970 6 residues pruned to eliminate duplicates Z: 9 6.563 1.612 0.290 0.510 0.875 0.250 CB 1.263 10 residues pruned to eliminate duplicates Z: 9 7.825 1.619 0.511 0.541 0.875 0.625 CB 1.241 8 residues pruned to eliminate duplicates Z: 6 7.318 1.787 0.574 0.593 0.800 0.200 N 1.332 6 residues pruned to eliminate duplicates Z: 16 8.612 1.848 0.571 0.351 0.667 0.400 CB 1.350 8 residues pruned to eliminate duplicates Z: 9 7.695 1.736 0.052 0.778 1.000 0.625 CB 1.165 9 residues pruned to eliminate duplicates Z: 13 6.740 1.655 0.455 0.426 0.833 0.417 CB 1.047 12 residues pruned to eliminate duplicates Z: 12 6.926 1.759 0.161 0.663 0.727 0.455 CB 1.210 12 residues pruned to eliminate duplicates Z: 8 8.408 1.824 0.612 0.490 0.857 0.429 CB 1.273 Z: 12 9.017 1.831 0.247 0.757 0.818 0.636 CB 1.158 18 residues pruned to eliminate duplicates Z: 6 9.757 1.950 0.638 0.364 1.000 0.400 CB 1.582 6 residues pruned to eliminate duplicates Z: 7 6.945 2.003 0.320 0.386 0.833 0.333 CB 1.453 7 residues pruned to eliminate duplicates Z: 8 2.705 1.461 0.273 0.216 0.714 0.000 CB 1.074 8 residues pruned to eliminate duplicates Z: 11 4.051 1.920 0.023 0.165 0.800 0.500 CB 1.226 11 residues pruned to eliminate duplicates Z: 8 4.316 1.976 -0.072 0.364 0.857 0.286 CB 1.200 8 residues pruned to eliminate duplicates Z: 9 5.091 1.790 -0.174 0.547 0.875 0.500 N 1.328 Z: 11 7.440 1.996 0.164 0.631 0.600 0.500 CB 1.492 9 residues pruned to eliminate duplicates Z: 9 8.763 1.989 0.054 0.676 0.875 0.625 CB 1.436 15 residues pruned to eliminate duplicates Z: 8 2.879 1.413 0.306 0.378 0.857 0.286 CB 0.784 Z: 10 4.550 1.426 0.341 0.614 0.778 0.222 N 0.916 5 residues pruned to eliminate duplicates Z: 9 13.791 1.883 0.746 0.620 0.875 0.500 N 1.513 16 residues pruned to eliminate duplicates Z: 8 5.377 1.506 0.510 0.601 0.857 0.571 CB 0.947 8 residues pruned to eliminate duplicates Z: 12 5.438 1.721 0.177 0.512 0.818 0.455 CB 0.978 12 residues pruned to eliminate duplicates Z: 8 12.575 2.085 0.321 0.698 1.000 1.000 CB 1.441 8 residues pruned to eliminate duplicates Z: 15 5.781 1.672 0.249 0.463 0.786 0.643 CB 0.977 15 residues pruned to eliminate duplicates Z: 15 6.617 1.651 0.617 0.409 0.786 0.429 CB 0.927 15 residues pruned to eliminate duplicates Z: 11 7.652 1.745 0.340 0.556 1.000 0.600 CB 0.981 11 residues pruned to eliminate duplicates Z: 6 6.222 2.119 0.427 0.475 0.800 0.600 CB 1.179 6 residues pruned to eliminate duplicates Z: 9 11.768 1.896 0.548 0.743 1.000 0.625 CB 1.141 9 residues pruned to eliminate duplicates Z: 7 12.451 1.968 0.945 0.654 0.833 0.333 CB 1.381 7 residues pruned to eliminate duplicates 260 residues left after pruning, divided into chains as follows: A: 7 B: 14 C: 6 D: 6 E: 7 F: 15 G: 7 H: 10 I: 6 J: 8 K: 6 L: 6 M: 8 N: 6 O: 16 P: 20 Q: 8 R: 10 S: 8 T: 9 U: 11 V: 9 W: 10 X: 9 Y: 11 Z: 11 Z: 16 CC for partial structure against native data = 15.44 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.438, Connect. = 0.571 for dens.mod. cycle 1 = 0.300, Contrast = 0.496, Connect. = 0.591 for dens.mod. cycle 2 = 0.300, Contrast = 0.548, Connect. = 0.633 for dens.mod. cycle 3 = 0.300, Contrast = 0.552, Connect. = 0.644 for dens.mod. cycle 4 = 0.300, Contrast = 0.554, Connect. = 0.651 for dens.mod. cycle 5 = 0.300, Contrast = 0.555, Connect. = 0.656 for dens.mod. cycle 6 = 0.300, Contrast = 0.555, Connect. = 0.660 for dens.mod. cycle 7 = 0.300, Contrast = 0.554, Connect. = 0.663 for dens.mod. cycle 8 = 0.300, Contrast = 0.554, Connect. = 0.666 for dens.mod. cycle 9 = 0.300, Contrast = 0.553, Connect. = 0.668 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2526 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 632 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.150 1.540 0.018 0.700 1.000 0.600 N 1.462 B: 6 4.280 1.960 0.483 0.791 0.800 0.800 CB 0.638 C: 7 4.191 1.776 0.346 0.888 1.000 0.667 CB 0.516 D: 7 6.763 1.846 0.728 0.379 0.667 0.333 N 1.477 E: 11 3.357 1.740 0.322 0.246 0.500 0.400 CB 1.238 F: 6 10.252 1.879 0.383 0.806 1.000 0.800 N 1.351 G: 8 4.844 1.694 0.365 0.379 0.714 0.286 CB 1.261 H: 7 10.687 1.746 0.537 0.793 1.000 0.833 CB 1.258 6 residues pruned to eliminate duplicates I: 6 3.462 1.699 -0.044 0.362 0.800 0.400 CB 1.383 J: 7 11.781 1.851 0.850 0.844 0.833 0.833 CB 1.254 K: 10 10.874 1.909 0.165 0.758 1.000 0.667 CB 1.296 L: 7 5.728 1.862 0.101 0.533 0.833 0.667 CB 1.326 7 residues pruned to eliminate duplicates 6 1.501 1.539 -0.237 0.562 0.800 0.600 CB 0.673 ? M: 7 12.139 1.776 0.892 0.832 0.833 0.667 CB 1.328 N: 7 6.885 2.010 0.389 0.244 0.833 0.833 O 1.623 7 residues pruned to eliminate duplicates O: 6 5.563 1.540 0.312 0.811 0.800 0.800 N 1.173 P: 6 9.957 2.038 0.168 0.837 1.000 0.800 CB 1.399 Q: 8 8.814 1.990 0.022 0.744 1.000 0.714 CB 1.317 R: 9 3.348 1.608 0.553 0.239 0.500 0.250 O 1.283 S: 8 4.021 1.737 0.093 0.378 0.714 0.429 CB 1.277 T: 13 5.422 1.660 0.297 0.526 0.750 0.417 CB 0.944 6 1.568 1.261 0.593 0.606 1.000 0.600 CB 0.315 ? U: 7 4.506 1.613 0.555 0.580 0.833 0.667 CB 0.815 V: 14 5.047 1.692 0.270 0.217 0.692 0.231 CB 1.312 W: 7 4.566 1.668 0.513 0.413 0.833 0.667 CB 0.971 X: 8 8.074 1.760 0.634 0.583 0.714 0.571 N 1.371 8 residues pruned to eliminate duplicates Y: 7 7.113 1.671 0.508 0.718 0.833 0.833 CB 1.136 Z: 6 2.347 1.818 0.445 0.317 0.600 0.400 CB 0.815 Z: 7 2.585 1.486 0.753 0.468 0.500 0.333 N 0.837 Z: 7 2.401 1.792 0.034 0.326 0.667 0.333 CB 0.961 Z: 8 8.961 1.862 0.221 0.671 0.857 0.714 CB 1.484 Z: 6 2.713 1.730 -0.247 0.495 1.000 0.800 CB 0.936 6 1.982 1.343 0.621 0.312 0.600 0.600 N 0.835 ? Z: 7 4.653 1.643 0.286 0.606 0.667 0.667 O 1.220 Z: 10 5.155 1.747 0.660 0.279 0.556 0.444 CB 1.370 Z: 6 15.498 1.911 0.689 0.882 1.000 1.000 CB 1.554 7 residues pruned to eliminate duplicates Z: 8 4.529 1.873 0.075 0.475 0.714 0.286 CB 1.221 8 residues pruned to eliminate duplicates Z: 8 4.078 1.765 0.477 0.289 0.714 0.286 CB 1.049 Z: 9 3.222 1.706 0.101 0.391 0.875 0.500 CB 0.778 Z: 15 5.538 1.470 0.423 0.379 0.786 0.500 CB 1.024 7 residues pruned to eliminate duplicates Z: 11 4.593 1.666 -0.126 0.525 0.900 0.500 CB 1.082 11 residues pruned to eliminate duplicates Z: 8 5.357 1.576 0.191 0.388 0.857 0.429 CB 1.417 Z: 7 5.713 1.771 0.165 0.701 1.000 0.667 CB 0.941 Z: 7 3.595 1.456 0.468 0.431 0.833 0.500 N 0.884 Z: 7 4.470 1.831 0.243 0.473 0.833 0.667 CB 0.989 Z: 7 2.694 1.851 -0.093 0.539 0.667 0.333 CB 0.945 Z: 9 5.494 1.649 0.423 0.321 0.875 0.500 CB 1.152 Z: 6 2.435 1.616 -0.048 0.298 1.000 0.600 CB 0.887 6 residues pruned to eliminate duplicates Z: 14 5.131 1.581 0.210 0.199 0.846 0.462 CB 1.258 Z: 11 5.911 1.722 0.264 0.434 0.800 0.400 CB 1.150 16 residues pruned to eliminate duplicates 6 0.821 1.325 0.203 0.295 0.800 0.600 CB 0.362 ? 6 1.643 1.518 0.172 0.100 0.600 0.200 CB 1.148 ? Z: 6 2.597 1.190 0.398 0.843 1.000 1.000 CB 0.520 Z: 12 3.413 1.539 0.328 0.144 0.636 0.182 CB 1.228 Z: 9 6.683 1.834 0.283 0.389 0.875 0.875 CB 1.291 Z: 6 2.851 1.602 0.272 0.300 0.800 0.400 CB 0.978 Z: 6 4.597 1.673 0.484 0.505 0.800 0.400 CB 1.030 Z: 16 6.135 1.685 0.443 0.278 0.667 0.333 CB 1.256 Z: 10 8.650 1.864 0.195 0.846 0.889 0.889 CB 1.083 6 1.332 1.409 0.126 0.294 0.600 0.600 CB 0.789 ? Z: 9 4.518 1.691 0.757 0.350 0.625 0.375 CB 1.012 Z: 12 4.942 1.740 0.371 0.226 0.636 0.455 CB 1.352 Z: 11 3.961 1.651 0.497 0.270 0.600 0.300 CB 1.097 Z: 9 5.122 1.804 0.007 0.366 0.875 0.625 CB 1.315 Z: 8 3.680 1.782 0.516 0.531 0.714 0.571 CB 0.699 Z: 8 4.709 1.487 0.853 0.343 0.571 0.429 N 1.341 Z: 6 6.421 1.689 0.433 0.755 1.000 0.600 CB 0.945 Z: 9 6.621 1.841 0.201 0.807 1.000 0.625 CB 0.810 9 residues pruned to eliminate duplicates Z: 7 4.285 1.861 0.001 0.308 0.833 0.333 CB 1.394 7 residues pruned to eliminate duplicates Z: 8 5.371 1.505 0.832 0.214 0.857 0.571 N 1.203 Z: 6 2.190 1.293 0.471 0.462 0.800 0.400 CB 0.669 Z: 8 2.582 1.559 0.421 0.346 0.571 0.429 CB 0.911 Z: 10 5.654 1.810 0.058 0.727 1.000 0.667 CB 0.802 Z: 9 4.527 1.606 0.552 0.442 0.625 0.375 CB 1.091 Z: 7 2.478 1.259 0.366 0.464 0.833 0.333 O 0.732 Z: 6 8.462 1.951 0.755 0.299 0.800 0.400 O 1.730 Z: 9 4.910 1.769 0.075 0.671 0.750 0.500 CB 1.039 Z: 7 2.974 1.666 0.376 0.555 0.667 0.667 CB 0.753 Z: 10 6.687 1.736 -0.020 0.832 0.889 0.778 CB 1.107 10 residues pruned to eliminate duplicates Z: 6 5.349 1.995 -0.134 0.875 1.000 1.000 CB 1.007 Z: 8 3.025 1.697 0.090 0.302 0.571 0.429 N 1.348 Z: 14 6.266 1.755 0.396 0.385 0.692 0.462 CB 1.157 Z: 10 6.827 1.832 0.231 0.429 0.778 0.333 CB 1.397 10 residues pruned to eliminate duplicates Z: 7 4.440 1.379 0.591 0.581 0.833 0.667 CB 0.917 Z: 6 2.652 1.633 0.491 0.293 0.600 0.600 CB 1.023 Z: 6 4.667 1.637 0.592 0.368 0.800 0.400 CB 1.153 Z: 8 2.741 1.528 0.203 0.219 0.714 0.286 CB 1.097 8 1.999 1.661 -0.369 0.576 0.857 0.429 CB 0.782 ? 6 1.153 1.344 -0.037 0.295 0.600 0.400 CB 0.835 ? Z: 8 6.315 1.887 0.060 0.739 0.857 0.286 CB 1.124 8 residues pruned to eliminate duplicates Z: 13 4.860 1.644 0.073 0.380 0.833 0.500 CB 1.085 Z: 6 3.119 1.541 0.214 0.742 1.000 0.600 CB 0.600 Z: 9 4.843 1.753 0.447 0.271 0.625 0.375 N 1.402 Z: 7 2.731 1.623 -0.032 0.247 0.833 0.500 CB 1.140 Z: 8 2.682 1.298 0.385 0.445 0.714 0.571 CB 0.835 Z: 11 6.078 1.601 0.313 0.390 0.800 0.400 CB 1.284 13 residues pruned to eliminate duplicates Z: 6 6.043 1.800 0.334 0.512 1.000 0.800 CB 1.112 Z: 9 3.603 1.661 0.075 0.502 0.750 0.625 CB 0.949 8 residues pruned to eliminate duplicates Z: 6 4.667 1.557 0.320 0.482 0.800 0.600 CB 1.293 Z: 6 3.288 1.901 0.005 0.425 0.800 0.600 CB 1.039 Z: 13 5.482 1.859 -0.012 0.371 0.917 0.500 CB 1.079 6 residues pruned to eliminate duplicates Z: 12 5.026 1.456 0.515 0.299 0.727 0.364 O 1.182 Z: 7 7.687 1.611 0.534 0.768 0.833 0.500 N 1.201 Z: 7 2.409 1.420 0.538 0.294 0.667 0.333 CB 0.851 Z: 7 3.473 1.623 0.206 0.469 0.833 0.500 CB 0.897 7 1.748 1.441 -0.014 0.260 0.667 0.500 CB 0.992 ? Z: 8 2.393 1.123 0.321 0.413 0.857 0.714 O 0.779 Z: 6 2.544 1.737 0.276 0.730 1.000 0.800 CB 0.418 Z: 7 4.179 1.498 0.685 0.321 0.667 0.500 CB 1.235 Z: 11 5.336 1.685 0.658 0.282 0.700 0.400 CB 1.103 Z: 7 3.332 1.443 0.704 0.329 0.667 0.667 N 1.001 Z: 7 6.560 1.655 0.244 0.616 0.833 0.667 CB 1.399 7 residues pruned to eliminate duplicates Z: 6 4.121 1.681 0.526 0.505 0.800 0.600 CB 0.894 Z: 13 4.963 1.677 0.386 0.402 0.750 0.333 CB 0.911 Z: 11 2.995 1.632 0.212 0.149 0.700 0.500 O 1.053 8 residues pruned to eliminate duplicates Z: 8 2.272 1.372 0.470 0.430 0.714 0.571 CB 0.641 Z: 7 6.769 1.710 0.467 0.389 0.833 0.167 CB 1.487 6 residues pruned to eliminate duplicates Z: 6 2.644 1.409 0.132 0.657 0.800 0.800 O 0.801 Z: 9 3.334 1.435 0.833 0.304 0.625 0.375 N 0.892 Z: 9 3.671 1.672 0.325 0.328 0.750 0.375 N 0.944 Z: 7 2.646 1.286 -0.128 0.481 1.000 0.500 N 0.982 Z: 10 3.548 1.380 0.307 0.322 0.778 0.444 CB 1.026 Z: 6 7.914 1.732 0.211 0.846 1.000 0.800 CB 1.253 Z: 6 3.785 1.490 0.384 0.419 0.800 0.400 O 1.117 Z: 8 3.074 1.636 0.077 0.211 0.714 0.571 CB 1.298 Z: 7 2.771 1.514 0.550 0.241 0.667 0.333 CB 0.976 Z: 9 3.482 1.772 0.005 0.264 0.750 0.250 CB 1.206 6 1.655 1.705 -0.035 0.184 0.600 0.200 CB 1.096 ? Z: 7 3.993 1.581 0.263 0.386 0.833 0.333 CB 1.107 Z: 6 4.737 1.488 0.383 0.558 0.800 0.600 CB 1.217 Z: 7 2.198 1.606 0.297 0.267 0.667 0.500 CB 0.843 Z: 7 3.804 1.358 0.550 0.427 0.833 0.500 N 0.955 Z: 8 8.428 1.937 0.455 0.610 0.857 0.571 CB 1.188 Z: 7 2.036 1.140 0.496 0.322 0.833 0.333 CB 0.711 Z: 7 2.390 1.170 0.538 0.263 0.833 0.500 N 0.852 Z: 8 3.347 1.652 0.017 0.310 0.857 0.714 CB 1.085 Z: 6 2.952 1.244 0.457 0.565 0.800 0.600 N 0.855 Z: 6 4.548 1.994 0.418 0.600 1.000 0.600 CB 0.654 Z: 9 3.526 1.605 0.669 0.343 0.500 0.375 N 1.105 Z: 8 4.900 1.542 0.308 0.696 0.714 0.429 CB 1.075 6 0.789 1.088 -0.131 0.299 0.800 0.400 CB 0.584 ? Z: 6 2.423 1.465 0.444 0.367 0.600 0.600 CB 0.985 Z: 7 2.435 1.676 0.091 0.380 0.833 0.667 CB 0.741 Z: 8 5.043 1.547 0.309 0.520 0.857 0.571 CB 1.076 Z: 6 2.396 1.180 0.423 0.536 0.800 0.400 N 0.770 Z: 6 3.753 1.387 0.132 0.498 1.000 0.400 N 1.071 Z: 7 7.365 1.827 0.255 0.825 1.000 1.000 CB 0.990 7 residues pruned to eliminate duplicates Z: 7 2.288 1.437 0.217 0.249 0.667 0.667 CB 1.070 Z: 7 2.322 1.493 -0.049 0.307 0.667 0.333 CB 1.240 Z: 6 3.583 1.632 0.755 0.605 0.800 0.400 CB 0.633 Z: 15 3.838 1.598 0.560 0.204 0.500 0.357 CB 1.169 Z: 10 2.843 1.796 0.294 0.391 0.556 0.333 CB 0.824 10 residues pruned to eliminate duplicates Z: 9 2.510 1.304 0.187 0.332 0.750 0.625 CB 0.919 Z: 11 9.552 1.627 0.510 0.490 0.900 0.500 CB 1.380 Z: 6 2.192 1.248 0.568 0.425 0.600 0.200 CB 0.903 Z: 6 4.189 1.503 0.366 0.488 1.000 0.400 CB 0.924 Z: 6 4.958 1.457 1.071 0.593 0.600 0.400 CA 1.121 Z: 6 4.627 1.442 0.850 0.754 0.800 0.800 O 0.773 Z: 8 3.073 1.391 0.069 0.539 0.857 0.286 CB 0.877 Z: 9 2.913 1.825 0.096 0.208 0.750 0.500 CB 0.970 9 residues pruned to eliminate duplicates Z: 6 3.184 1.873 0.688 0.297 0.400 0.400 O 1.413 Z: 7 2.341 1.675 0.103 0.351 0.500 0.500 O 1.216 Z: 6 3.645 1.370 0.184 0.519 0.800 0.600 CB 1.233 Z: 20 6.575 1.579 0.219 0.390 0.842 0.579 N 1.046 Z: 17 7.602 1.597 0.663 0.463 0.688 0.500 CB 1.081 Z: 7 3.287 1.655 0.206 0.092 0.833 0.333 O 1.362 Z: 11 2.429 1.509 0.018 0.254 0.700 0.300 CB 0.948 Z: 11 7.556 1.574 0.155 0.569 0.900 0.700 CB 1.366 Z: 7 4.313 1.390 0.830 0.340 0.667 0.333 O 1.236 Z: 7 2.627 1.357 0.682 0.331 0.500 0.333 N 1.131 Z: 8 3.303 1.395 0.151 0.418 1.000 0.286 CB 0.847 6 1.927 1.499 0.198 0.423 0.800 0.400 CB 0.650 ? 6 1.714 1.533 -0.097 0.576 0.600 0.600 CB 0.858 ? Z: 9 2.582 1.526 0.265 0.330 0.625 0.250 N 0.912 Z: 9 2.805 1.389 0.323 0.203 1.000 0.750 N 0.768 Z: 7 5.415 1.291 0.510 0.720 1.000 0.667 O 0.929 Z: 7 4.826 1.603 0.451 0.347 0.833 0.500 N 1.200 Z: 8 2.392 1.573 0.234 0.223 0.571 0.286 CB 1.127 Using tripeptides from previous cycle as seeds Z: 7 4.482 1.979 0.144 0.517 0.667 0.333 N 1.193 7 residues pruned to eliminate duplicates Z: 7 9.712 1.994 0.742 0.409 1.000 0.500 CB 1.256 7 residues pruned to eliminate duplicates Z: 7 3.285 1.806 0.166 0.287 0.833 0.333 CB 0.971 Z: 8 14.574 1.886 0.968 0.868 1.000 0.571 CB 1.085 7 residues pruned to eliminate duplicates Z: 8 11.659 1.953 0.608 0.551 0.857 0.429 N 1.557 8 residues pruned to eliminate duplicates Z: 8 3.917 1.686 0.505 0.205 0.714 0.429 CB 1.159 6 1.530 1.454 -0.106 0.367 0.800 0.200 CB 0.759 ? Z: 6 5.286 1.542 0.553 0.467 0.800 0.600 O 1.276 14 residues pruned to eliminate duplicates Z: 11 4.444 1.503 0.289 0.350 0.800 0.400 CB 1.067 23 residues pruned to eliminate duplicates Z: 9 3.469 1.469 0.092 0.577 0.750 0.625 N 0.946 Z: 8 4.597 1.653 0.210 0.591 0.857 0.429 N 0.929 14 residues pruned to eliminate duplicates Z: 9 4.121 1.810 0.327 0.177 0.625 0.375 N 1.433 15 residues pruned to eliminate duplicates Z: 6 6.939 1.513 0.682 0.776 0.800 0.800 N 1.195 10 residues pruned to eliminate duplicates Z: 6 5.859 1.449 0.459 0.849 1.000 0.800 CB 0.919 Z: 10 2.291 1.288 0.245 0.481 0.778 0.222 CB 0.624 9 residues pruned to eliminate duplicates Z: 6 5.788 1.566 0.608 0.399 1.000 0.400 N 1.143 8 residues pruned to eliminate duplicates Z: 6 3.260 1.359 0.674 0.288 1.000 0.400 N 0.813 Z: 6 3.213 1.532 0.629 0.397 0.800 0.200 N 0.802 5 residues pruned to eliminate duplicates Z: 6 4.831 1.720 0.250 0.395 1.000 0.600 CB 1.124 5 residues pruned to eliminate duplicates 6 1.770 1.601 0.489 0.100 0.600 0.200 O 0.922 ? Z: 7 7.628 1.645 0.682 0.480 1.000 0.167 O 1.148 Z: 7 6.314 1.525 0.839 0.428 0.833 0.333 CB 1.189 7 residues pruned to eliminate duplicates Z: 7 3.181 1.712 0.606 0.724 0.500 0.333 CB 0.772 Z: 8 2.749 1.704 0.676 0.560 0.429 0.286 CB 0.802 8 residues pruned to eliminate duplicates Z: 9 4.890 1.834 0.559 0.330 0.625 0.125 CB 1.166 6 residues pruned to eliminate duplicates Z: 6 4.781 1.514 0.182 0.466 1.000 0.800 O 1.237 Z: 7 7.162 1.720 0.418 0.625 1.000 0.667 CB 1.066 Z: 8 6.946 1.663 0.426 0.564 0.857 0.429 CB 1.215 8 residues pruned to eliminate duplicates Z: 6 10.063 2.034 0.322 0.858 1.000 0.800 CB 1.233 6 residues pruned to eliminate duplicates Z: 6 11.235 2.049 0.659 0.676 0.800 0.600 CB 1.571 7 residues pruned to eliminate duplicates Z: 6 5.658 1.725 0.360 0.516 1.000 0.600 CB 1.061 Z: 6 3.429 1.751 0.423 0.294 0.800 0.600 CB 0.968 4 residues pruned to eliminate duplicates Z: 6 5.694 1.545 0.705 0.433 0.800 0.800 O 1.295 6 residues pruned to eliminate duplicates Z: 7 5.512 1.983 0.124 0.363 1.000 0.500 CB 1.170 7 residues pruned to eliminate duplicates 6 1.405 1.613 0.082 0.254 0.400 0.000 N 1.194 ? Z: 8 2.499 1.903 -0.225 0.400 0.571 0.286 CB 1.246 8 residues pruned to eliminate duplicates Z: 25 5.065 1.707 0.133 0.268 0.583 0.125 CB 1.192 7 residues pruned to eliminate duplicates Z: 13 7.332 1.653 0.718 0.563 0.750 0.250 CB 0.935 15 residues pruned to eliminate duplicates Z: 7 3.396 1.624 0.594 0.322 0.667 0.000 CB 0.978 Z: 6 3.453 1.340 0.687 0.570 0.800 0.600 CB 0.798 Z: 7 5.854 1.703 0.394 0.500 0.833 0.333 CB 1.208 5 residues pruned to eliminate duplicates Z: 10 9.580 1.634 0.619 0.636 1.000 0.444 CB 1.063 17 residues pruned to eliminate duplicates Z: 11 6.633 1.664 0.434 0.729 0.900 0.500 CB 0.795 18 residues pruned to eliminate duplicates Z: 9 5.389 1.743 0.234 0.533 0.625 0.375 CB 1.372 9 residues pruned to eliminate duplicates Z: 9 7.363 1.720 0.247 0.627 0.875 0.500 CB 1.231 9 residues pruned to eliminate duplicates Z: 17 6.940 1.617 0.578 0.388 0.688 0.438 CB 1.113 11 residues pruned to eliminate duplicates Z: 8 6.994 1.721 0.441 0.798 0.857 0.714 CB 0.958 8 residues pruned to eliminate duplicates Z: 8 4.359 1.668 0.186 0.434 0.714 0.429 CB 1.249 Z: 11 5.797 1.387 0.321 0.591 1.000 0.300 CB 0.917 Z: 6 7.173 1.460 0.633 0.851 0.800 0.600 O 1.245 Z: 8 11.355 1.873 0.577 0.864 1.000 0.857 CB 1.065 13 residues pruned to eliminate duplicates Z: 9 8.505 1.860 0.153 0.844 1.000 0.750 CB 1.043 9 residues pruned to eliminate duplicates Z: 8 11.048 1.942 0.594 0.769 1.000 0.714 CB 1.063 8 residues pruned to eliminate duplicates Z: 7 12.385 1.952 0.630 0.883 1.000 1.000 CB 1.149 8 residues pruned to eliminate duplicates Z: 8 11.634 1.840 0.646 0.814 1.000 0.857 CB 1.105 8 residues pruned to eliminate duplicates Z: 7 8.472 2.077 0.485 0.670 0.833 0.500 CB 1.150 Z: 8 8.994 1.841 0.502 0.862 1.000 0.714 CB 0.903 6 residues pruned to eliminate duplicates Z: 8 8.681 1.880 0.316 0.834 1.000 0.571 CB 0.994 8 residues pruned to eliminate duplicates Z: 8 4.288 1.823 0.415 0.410 0.857 0.286 CB 0.805 8 residues pruned to eliminate duplicates Z: 7 2.880 1.733 0.374 0.289 0.667 0.500 CB 0.939 7 residues pruned to eliminate duplicates 6 1.666 1.707 0.005 0.456 0.800 0.200 CB 0.568 ? Z: 6 6.185 1.938 0.592 0.662 0.800 0.400 CB 0.964 6 residues pruned to eliminate duplicates Z: 10 18.848 1.887 0.625 0.854 1.000 0.667 CB 1.513 10 residues pruned to eliminate duplicates Z: 10 10.666 1.764 0.580 0.799 0.889 0.778 CB 1.104 10 residues pruned to eliminate duplicates Z: 8 4.670 1.564 0.590 0.611 0.857 0.571 N 0.745 8 residues pruned to eliminate duplicates Z: 8 15.877 2.199 0.685 0.688 1.000 0.714 CB 1.363 7 residues pruned to eliminate duplicates Z: 6 8.546 2.029 0.680 0.637 0.800 0.600 CB 1.233 6 residues pruned to eliminate duplicates Z: 8 9.040 2.063 0.405 0.687 0.714 0.429 CB 1.390 8 residues pruned to eliminate duplicates Z: 14 7.199 1.906 0.364 0.449 0.692 0.308 CB 1.168 14 residues pruned to eliminate duplicates Z: 9 6.385 1.983 0.721 0.461 0.625 0.250 CB 1.101 9 residues pruned to eliminate duplicates Z: 11 12.431 2.005 0.563 0.615 0.900 0.400 CB 1.250 11 residues pruned to eliminate duplicates Z: 6 5.623 1.651 0.386 0.822 1.000 0.800 CB 0.832 5 residues pruned to eliminate duplicates Z: 9 4.791 1.542 0.424 0.733 0.875 0.500 CB 0.715 7 residues pruned to eliminate duplicates Z: 7 3.495 1.738 0.158 0.664 0.833 0.500 CB 0.731 7 residues pruned to eliminate duplicates Z: 8 5.559 1.837 0.055 0.497 1.000 0.429 CB 1.087 9 residues pruned to eliminate duplicates Z: 8 5.210 1.715 0.054 0.766 0.857 0.571 CB 1.003 7 residues pruned to eliminate duplicates Z: 7 7.621 1.665 0.525 0.876 1.000 0.667 CB 0.891 8 residues pruned to eliminate duplicates Z: 7 6.190 1.727 0.552 0.889 1.000 1.000 CB 0.679 7 residues pruned to eliminate duplicates Z: 10 8.070 1.803 0.541 0.494 0.667 0.667 CB 1.461 14 residues pruned to eliminate duplicates Z: 10 6.379 1.850 0.026 0.765 1.000 0.556 CB 0.886 11 residues pruned to eliminate duplicates Z: 8 7.550 1.897 0.209 0.854 1.000 0.571 CB 0.919 8 residues pruned to eliminate duplicates Z: 9 7.314 1.775 0.285 0.755 0.875 0.500 CB 1.033 9 residues pruned to eliminate duplicates Z: 9 14.481 1.873 0.611 0.699 1.000 0.375 CB 1.415 11 residues pruned to eliminate duplicates Z: 9 9.047 1.857 0.268 0.830 1.000 0.875 CB 1.021 9 residues pruned to eliminate duplicates Z: 10 5.250 1.722 0.318 0.490 0.556 0.333 O 1.402 Z: 7 9.105 1.973 0.030 0.844 1.000 0.833 O 1.361 17 residues pruned to eliminate duplicates Z: 8 2.984 1.757 0.099 0.306 0.857 0.286 CB 0.846 Z: 6 6.176 1.632 0.385 0.609 0.800 0.600 O 1.377 8 residues pruned to eliminate duplicates Z: 12 6.822 1.609 0.134 0.795 1.000 0.636 CB 0.870 Z: 6 4.276 1.496 0.444 0.749 1.000 1.000 CB 0.708 5 residues pruned to eliminate duplicates Z: 12 3.550 1.480 0.075 0.607 0.727 0.455 CB 0.836 12 residues pruned to eliminate duplicates Z: 7 2.536 1.845 0.316 0.276 0.500 0.000 CB 1.099 7 residues pruned to eliminate duplicates Z: 7 5.401 1.856 0.339 0.532 1.000 0.500 CB 0.860 7 residues pruned to eliminate duplicates Z: 9 7.046 1.750 0.458 0.375 1.000 0.625 CB 1.115 6 residues pruned to eliminate duplicates Z: 6 5.298 1.736 1.232 0.257 0.800 0.400 CB 1.011 6 1.128 1.458 0.005 0.204 0.600 0.200 CB 0.814 ? Z: 11 11.710 1.777 0.463 0.674 1.000 0.600 CB 1.213 21 residues pruned to eliminate duplicates Z: 9 8.678 1.902 0.112 0.700 0.875 0.375 CB 1.382 9 residues pruned to eliminate duplicates Z: 13 6.598 1.723 -0.063 0.506 0.917 0.250 CB 1.279 13 residues pruned to eliminate duplicates Z: 10 9.194 1.892 0.209 0.641 0.889 0.556 CB 1.321 10 residues pruned to eliminate duplicates Z: 13 8.250 1.780 0.304 0.538 0.917 0.583 CB 1.079 13 residues pruned to eliminate duplicates Z: 10 8.348 1.761 0.302 0.771 1.000 0.889 CB 0.955 10 residues pruned to eliminate duplicates Z: 14 10.058 1.734 0.231 0.508 1.000 0.769 CB 1.297 14 residues pruned to eliminate duplicates Z: 14 4.255 1.642 0.180 0.333 0.692 0.462 CB 1.056 14 residues pruned to eliminate duplicates Z: 14 8.364 1.695 0.557 0.477 0.846 0.231 CB 1.064 14 residues pruned to eliminate duplicates Z: 9 2.272 1.425 0.448 0.173 0.625 0.250 CB 0.924 236 residues left after pruning, divided into chains as follows: A: 9 B: 9 C: 14 D: 8 E: 6 F: 6 G: 8 H: 6 I: 11 J: 8 K: 6 L: 6 M: 8 N: 6 O: 7 P: 18 Q: 8 R: 6 S: 8 T: 9 U: 11 V: 8 W: 9 X: 6 Y: 13 Z: 13 Z: 9 CC for partial structure against native data = 12.94 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.403, Connect. = 0.569 for dens.mod. cycle 1 = 0.300, Contrast = 0.465, Connect. = 0.592 for dens.mod. cycle 2 = 0.300, Contrast = 0.524, Connect. = 0.635 for dens.mod. cycle 3 = 0.300, Contrast = 0.535, Connect. = 0.646 for dens.mod. cycle 4 = 0.300, Contrast = 0.542, Connect. = 0.653 for dens.mod. cycle 5 = 0.300, Contrast = 0.546, Connect. = 0.658 for dens.mod. cycle 6 = 0.300, Contrast = 0.548, Connect. = 0.661 for dens.mod. cycle 7 = 0.300, Contrast = 0.549, Connect. = 0.664 for dens.mod. cycle 8 = 0.300, Contrast = 0.550, Connect. = 0.667 for dens.mod. cycle 9 = 0.300, Contrast = 0.550, Connect. = 0.670 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2539 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 654 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 7.754 1.727 0.458 0.343 0.800 0.500 O 1.444 B: 6 3.357 1.803 0.117 0.436 0.600 0.600 CB 1.328 C: 11 12.134 1.747 0.550 0.712 0.900 0.700 N 1.300 D: 6 3.872 1.850 0.318 0.563 0.600 0.600 CB 1.114 E: 7 5.533 1.803 0.304 0.490 0.833 0.500 CB 1.164 F: 6 3.278 1.963 0.455 0.287 0.400 0.400 CB 1.632 G: 8 5.217 1.814 0.497 0.463 0.571 0.429 CB 1.319 H: 6 6.729 2.087 0.124 0.676 0.800 0.800 CB 1.364 I: 6 3.204 1.604 0.495 0.502 0.800 0.400 CB 0.746 J: 6 3.948 1.747 -0.117 0.299 1.000 0.600 C 1.433 K: 8 9.546 1.829 0.638 0.876 0.857 0.571 CB 1.021 L: 8 6.042 1.797 0.237 0.357 0.857 0.429 N 1.399 15 residues pruned to eliminate duplicates M: 7 6.685 1.830 0.297 0.748 0.833 0.500 CB 1.105 N: 6 3.626 1.839 0.015 0.248 0.800 0.400 CB 1.451 O: 8 7.754 1.953 0.518 0.748 0.857 0.714 CB 0.924 P: 7 11.022 1.933 0.591 0.549 0.833 0.500 O 1.674 6 residues pruned to eliminate duplicates Q: 7 4.279 1.226 0.475 0.718 0.833 0.667 N 0.951 R: 7 2.762 1.691 0.102 0.424 0.667 0.500 CB 0.982 S: 7 5.902 1.732 0.064 0.564 1.000 0.333 CB 1.229 T: 6 4.041 1.861 0.337 0.534 0.600 0.400 CB 1.171 U: 6 2.719 1.848 -0.051 0.200 0.800 0.400 CB 1.237 V: 7 2.670 1.974 -0.168 0.404 0.500 0.500 CB 1.468 W: 6 7.136 2.002 0.380 0.487 0.800 0.600 CB 1.462 6 residues pruned to eliminate duplicates X: 9 4.775 1.919 0.204 0.222 0.750 0.625 CB 1.349 Y: 7 5.575 1.524 0.781 0.678 0.667 0.333 CB 1.067 7 residues pruned to eliminate duplicates Z: 7 6.929 1.845 0.036 0.625 0.833 0.333 CB 1.579 Z: 6 9.788 1.836 0.427 0.785 1.000 0.800 CB 1.301 Z: 6 4.867 1.903 -0.096 0.506 1.000 0.400 CB 1.257 Z: 6 5.824 1.524 0.094 0.646 1.000 0.800 N 1.362 Z: 11 6.565 1.721 0.318 0.683 0.800 0.500 CB 0.967 Z: 7 3.152 1.589 0.598 0.277 0.667 0.500 CB 0.978 Z: 9 4.182 1.874 0.127 0.348 0.625 0.500 CB 1.321 Z: 7 2.925 1.775 0.809 0.345 0.500 0.333 CB 0.881 7 residues pruned to eliminate duplicates Z: 9 4.892 1.764 0.062 0.482 0.750 0.375 CB 1.254 Z: 9 4.526 1.816 0.287 0.330 0.625 0.375 CB 1.321 Z: 6 6.621 1.895 0.133 0.637 1.000 0.800 CB 1.213 Z: 24 7.013 1.762 0.271 0.259 0.696 0.391 CB 1.238 6 residues pruned to eliminate duplicates Z: 7 3.078 1.536 0.176 0.279 0.833 0.500 CB 1.072 Z: 8 7.331 1.867 0.031 0.580 1.000 0.714 CB 1.333 6 residues pruned to eliminate duplicates Z: 9 7.429 1.644 0.481 0.701 0.875 0.625 CB 1.027 Z: 8 3.467 1.543 0.556 0.213 0.571 0.286 CB 1.339 Z: 9 7.789 1.894 0.592 0.462 0.750 0.375 N 1.266 10 residues pruned to eliminate duplicates Z: 10 4.219 1.668 0.695 0.499 0.556 0.444 CB 0.896 Z: 10 3.137 1.852 0.159 0.196 0.667 0.444 CB 1.050 Z: 6 4.437 1.717 0.563 0.467 0.600 0.400 N 1.274 Z: 7 3.080 1.661 0.274 0.269 0.833 0.333 CB 0.927 Z: 8 5.819 1.723 0.453 0.698 0.714 0.714 N 1.027 9 residues pruned to eliminate duplicates Z: 6 3.686 1.914 -0.209 0.719 0.800 0.400 CB 1.116 Z: 7 2.071 1.495 0.633 0.263 0.500 0.333 CB 0.908 Z: 9 4.368 1.689 0.372 0.340 0.875 0.625 CB 0.907 Z: 6 4.466 1.920 -0.039 0.485 0.800 0.600 CB 1.375 Z: 9 4.895 1.641 0.330 0.496 0.750 0.500 CB 1.061 Z: 7 4.479 1.591 0.455 0.360 0.667 0.333 CA 1.377 Z: 7 3.632 1.525 0.526 0.370 0.667 0.333 CB 1.098 Z: 10 4.832 1.667 0.373 0.402 0.778 0.333 CB 1.003 7 residues pruned to eliminate duplicates Z: 8 11.141 1.768 1.082 0.531 0.857 0.571 CB 1.295 Z: 7 3.587 1.778 0.129 0.521 0.833 0.333 CB 0.858 Z: 6 3.888 1.589 0.805 0.428 1.000 0.400 CB 0.654 5 residues pruned to eliminate duplicates Z: 6 7.461 1.747 0.907 0.292 1.000 0.400 N 1.265 Z: 9 3.454 1.725 0.676 0.176 0.500 0.250 CB 1.250 Z: 6 5.476 1.882 0.222 0.554 0.800 0.600 O 1.263 Z: 6 4.090 1.831 -0.063 0.582 0.800 0.800 CB 1.232 Z: 8 5.834 1.686 0.582 0.205 0.857 0.429 O 1.369 Z: 8 5.327 2.068 0.418 0.284 0.571 0.429 CB 1.533 Z: 7 3.502 1.849 0.779 0.207 0.500 0.167 CB 1.229 Z: 9 9.558 1.866 0.102 0.621 1.000 0.750 CB 1.467 7 residues pruned to eliminate duplicates Z: 7 4.135 1.432 0.473 0.771 0.833 0.833 CB 0.756 Z: 6 4.323 1.903 0.217 0.613 0.800 0.600 CB 0.938 Z: 12 4.561 1.636 0.356 0.337 0.727 0.364 CB 1.018 Z: 10 11.252 1.730 0.671 0.743 0.889 0.889 N 1.174 10 residues pruned to eliminate duplicates Z: 9 6.881 1.584 0.701 0.351 0.750 0.375 CB 1.415 Z: 10 6.841 1.748 0.548 0.386 0.778 0.333 CB 1.223 Z: 6 6.196 1.341 0.638 0.685 1.000 0.800 O 1.065 Z: 9 2.488 1.498 0.174 0.458 0.750 0.500 CB 0.696 Z: 7 5.795 1.691 0.312 0.533 0.833 0.667 O 1.239 Z: 8 5.067 1.791 0.143 0.409 0.857 0.714 CB 1.200 Z: 7 3.193 1.556 0.184 0.490 0.833 0.500 N 0.858 Z: 6 5.332 1.452 0.842 0.428 0.800 0.400 CB 1.201 Z: 8 5.991 1.789 0.230 0.602 0.714 0.286 CB 1.307 Z: 8 3.802 1.785 0.038 0.318 0.714 0.571 N 1.327 Z: 7 7.198 1.622 0.337 0.800 1.000 0.667 CB 1.042 Z: 11 6.399 1.728 0.599 0.490 0.800 0.500 CB 0.925 11 residues pruned to eliminate duplicates Z: 10 9.339 1.792 0.583 0.676 0.889 0.778 CB 1.050 Z: 6 6.303 1.764 0.631 0.429 0.800 0.800 O 1.318 6 residues pruned to eliminate duplicates Z: 10 6.891 1.704 0.247 0.708 0.889 0.444 CB 1.007 Z: 8 3.433 1.732 0.393 0.173 0.571 0.143 CB 1.399 Z: 6 3.947 1.592 0.498 0.295 0.800 0.600 N 1.164 Z: 7 5.651 1.627 0.202 0.649 1.000 0.500 CB 1.027 6 residues pruned to eliminate duplicates Z: 9 9.092 1.687 0.458 0.797 0.875 0.875 O 1.152 10 residues pruned to eliminate duplicates Z: 16 5.411 1.595 0.170 0.362 0.867 0.533 CB 1.002 6 0.540 1.685 -0.401 0.213 0.600 0.200 CB 0.560 ? Z: 11 3.809 1.643 0.299 0.256 0.600 0.400 CB 1.244 7 residues pruned to eliminate duplicates Z: 8 5.672 1.610 0.118 0.781 1.000 0.857 CB 0.930 Z: 8 2.358 1.487 0.536 0.279 0.571 0.429 N 0.876 Z: 6 5.692 1.486 0.376 0.787 1.000 0.800 CB 0.967 Z: 6 2.767 1.492 0.870 0.434 0.600 0.600 CB 0.792 Z: 8 6.369 1.627 0.373 0.546 0.857 0.571 O 1.202 5 residues pruned to eliminate duplicates Z: 8 3.741 1.660 0.249 0.323 0.714 0.429 CB 1.160 Z: 10 2.799 1.490 0.362 0.163 0.556 0.444 CB 1.248 Z: 6 5.002 1.864 0.776 0.508 0.800 0.600 CB 0.838 7 residues pruned to eliminate duplicates Z: 9 5.452 1.946 0.348 0.452 0.875 0.500 CB 0.883 5 residues pruned to eliminate duplicates Z: 6 2.091 1.480 0.549 0.334 0.600 0.400 N 0.815 Z: 6 2.414 1.435 0.385 0.361 0.800 0.400 CB 0.789 Z: 8 4.241 1.588 0.696 0.268 0.714 0.429 CB 1.085 Z: 9 4.988 1.642 0.302 0.471 0.750 0.500 CB 1.133 10 residues pruned to eliminate duplicates Z: 7 5.848 1.640 0.293 0.597 0.833 0.500 CB 1.231 Z: 6 3.108 1.701 -0.269 0.567 1.000 0.800 O 1.048 Z: 6 2.874 1.407 0.574 0.514 0.800 0.400 CB 0.716 Z: 8 6.744 1.624 0.281 0.881 1.000 1.000 CB 0.887 8 1.619 1.477 0.223 0.221 0.429 0.429 CB 1.096 ? Z: 6 2.699 1.508 0.143 0.297 0.800 0.800 O 1.098 Z: 6 5.301 2.035 -0.123 0.712 1.000 0.800 CB 1.095 Z: 7 2.905 1.323 0.318 0.571 0.667 0.667 CB 0.953 Z: 6 4.132 1.613 0.676 0.526 0.800 0.800 CB 0.833 Z: 12 5.810 1.561 0.279 0.408 0.818 0.545 O 1.181 Z: 7 2.635 1.483 -0.143 0.772 0.833 0.833 CB 0.799 Z: 10 3.376 1.669 0.368 0.256 0.667 0.333 CB 0.979 Z: 6 5.038 1.568 0.406 0.477 0.800 0.600 N 1.307 Z: 9 2.620 1.802 0.042 0.207 0.500 0.250 CB 1.397 6 residues pruned to eliminate duplicates Z: 8 10.839 1.762 0.923 0.785 0.857 0.714 N 1.097 Z: 7 9.156 1.956 0.427 0.797 0.833 0.667 CB 1.240 Z: 7 2.442 1.474 0.341 0.265 0.500 0.333 CB 1.320 Z: 9 4.740 1.544 0.123 0.449 0.750 0.625 O 1.357 Z: 8 7.212 1.963 0.153 0.513 1.000 0.857 CB 1.189 6 1.791 1.456 0.153 0.118 0.800 0.400 CB 0.966 ? Z: 8 5.628 1.990 0.250 0.268 0.857 0.714 CB 1.299 8 residues pruned to eliminate duplicates Z: 15 5.226 1.559 0.263 0.377 0.714 0.286 CB 1.132 8 2.000 1.558 0.243 0.071 0.571 0.286 O 1.195 ? Z: 11 4.497 1.538 0.150 0.374 0.800 0.400 CB 1.149 Z: 7 6.040 1.446 0.562 0.505 0.833 0.667 O 1.303 Z: 6 2.681 1.462 0.281 0.402 0.800 0.400 CB 0.887 Z: 7 6.259 1.663 -0.006 0.791 1.000 0.833 CB 1.197 16 residues pruned to eliminate duplicates 6 1.335 1.168 0.263 0.458 0.600 0.400 O 0.704 ? Z: 6 2.380 1.496 0.189 0.299 0.600 0.400 CB 1.249 Z: 8 3.920 1.324 0.758 0.185 0.857 0.429 N 1.085 Z: 8 3.967 1.574 0.338 0.484 0.857 0.286 CB 0.844 9 residues pruned to eliminate duplicates Z: 6 2.515 1.410 0.042 0.291 0.800 0.400 O 1.208 Z: 7 3.036 1.461 0.216 0.416 0.667 0.167 CB 1.142 Z: 14 4.286 1.452 0.666 0.199 0.615 0.308 CB 1.142 Z: 10 8.036 1.654 0.558 0.452 0.889 0.778 O 1.228 7 residues pruned to eliminate duplicates Z: 7 2.339 1.494 0.225 0.546 0.667 0.500 CB 0.749 Z: 7 6.152 1.338 0.243 0.860 1.000 1.000 CB 1.110 Z: 7 5.040 1.536 0.699 0.264 0.833 0.500 N 1.239 Z: 8 3.770 1.504 0.442 0.265 0.714 0.571 O 1.202 Z: 10 2.303 1.592 0.385 0.164 0.444 0.222 CB 1.181 5 residues pruned to eliminate duplicates Z: 6 5.648 1.790 0.512 0.743 0.800 0.800 CB 0.938 Z: 11 3.645 1.344 0.548 0.335 0.700 0.400 N 0.948 Z: 9 2.951 1.703 0.593 0.189 0.500 0.250 N 1.117 Z: 8 3.755 1.603 -0.124 0.637 0.857 0.714 CB 1.037 3 residues pruned to eliminate duplicates Z: 6 4.792 1.334 0.455 0.817 1.000 0.800 O 0.838 Z: 7 2.549 1.440 0.426 0.407 0.833 0.667 CB 0.670 Z: 8 6.484 1.836 0.743 0.665 0.714 0.714 CB 0.921 7 residues pruned to eliminate duplicates Z: 6 3.538 1.616 0.474 0.522 0.600 0.600 O 1.083 6 1.978 1.762 -0.024 0.110 0.600 0.400 O 1.405 ? Z: 6 6.233 2.002 0.207 0.506 0.800 0.400 CB 1.432 6 residues pruned to eliminate duplicates Z: 6 2.929 1.544 0.539 0.473 0.600 0.400 N 0.944 Z: 8 5.057 1.550 0.779 0.400 0.571 0.286 CA 1.349 Z: 8 3.214 1.771 0.213 0.277 0.571 0.571 CB 1.273 7 1.643 1.422 0.002 0.247 1.000 0.333 CB 0.630 ? Z: 6 3.416 1.818 0.271 0.188 0.800 0.400 N 1.202 9 1.802 1.202 0.391 0.287 0.625 0.500 O 0.774 ? Z: 9 3.488 1.463 0.185 0.413 0.750 0.625 CB 1.039 7 residues pruned to eliminate duplicates 6 1.713 1.382 -0.152 0.242 0.800 0.800 CB 1.102 ? Z: 8 2.923 1.617 0.129 0.225 0.714 0.429 CB 1.170 7 residues pruned to eliminate duplicates Z: 8 2.972 1.504 0.190 0.552 1.000 0.286 CB 0.597 6 1.466 1.263 0.646 0.288 0.400 0.200 O 1.001 ? Z: 11 5.839 1.679 0.117 0.410 0.800 0.600 CB 1.352 Z: 7 5.730 1.514 0.691 0.240 1.000 0.667 CB 1.234 Z: 8 3.988 1.542 0.283 0.492 0.714 0.286 O 1.076 Z: 7 6.413 1.514 0.377 0.703 0.833 0.833 N 1.252 Z: 7 7.088 1.707 0.191 0.552 1.000 0.500 CB 1.354 Z: 8 3.330 1.578 0.449 0.320 0.571 0.286 N 1.175 Z: 6 5.615 1.396 0.873 0.476 0.800 0.600 N 1.231 7 1.359 1.283 0.419 0.267 0.833 0.500 CB 0.477 ? Z: 8 3.685 1.358 0.441 0.400 0.857 0.429 CB 0.923 Z: 15 3.655 1.481 0.199 0.256 0.786 0.286 CB 0.927 Z: 8 2.693 1.616 0.189 0.312 0.714 0.571 CB 0.913 Z: 8 3.641 1.391 0.881 0.338 0.571 0.286 CB 1.098 6 1.932 1.165 0.250 0.296 0.800 0.800 CB 0.932 ? Z: 7 2.672 1.417 0.502 0.265 0.667 0.333 CB 1.005 Z: 6 10.210 1.979 0.430 0.786 1.000 0.800 CB 1.255 6 residues pruned to eliminate duplicates Z: 13 5.119 1.565 0.349 0.377 0.667 0.250 CB 1.197 Z: 8 2.538 1.439 -0.015 0.501 0.857 0.714 CB 0.789 Z: 7 2.565 1.298 0.471 0.284 0.667 0.500 N 1.049 Z: 8 5.668 1.756 0.124 0.663 1.000 0.429 CB 0.933 8 residues pruned to eliminate duplicates Z: 7 2.807 1.521 0.248 0.430 1.000 0.667 CB 0.649 Z: 11 6.057 1.519 0.383 0.390 0.800 0.300 N 1.281 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 4.816 1.836 0.325 0.199 0.600 0.100 O 1.494 6 residues pruned to eliminate duplicates Z: 6 7.381 2.023 0.246 0.521 0.800 0.000 N 1.604 12 residues pruned to eliminate duplicates Z: 6 3.285 1.909 0.304 0.483 0.400 0.000 O 1.500 6 residues pruned to eliminate duplicates Z: 8 3.953 1.862 0.247 0.256 0.714 0.143 CB 1.193 8 residues pruned to eliminate duplicates Z: 10 7.836 1.970 0.274 0.278 0.889 0.444 N 1.504 23 residues pruned to eliminate duplicates Z: 6 5.968 1.691 0.459 0.416 1.000 0.800 CB 1.181 5 residues pruned to eliminate duplicates Z: 6 4.227 1.880 0.067 0.437 1.000 0.800 CB 1.006 8 residues pruned to eliminate duplicates Z: 6 5.071 1.841 0.505 0.260 0.800 0.800 CB 1.346 6 residues pruned to eliminate duplicates Z: 10 8.392 2.005 0.332 0.314 0.889 0.556 CB 1.446 8 residues pruned to eliminate duplicates Z: 7 4.051 1.346 0.713 0.477 0.833 0.667 N 0.881 Z: 6 2.996 1.449 0.439 0.352 0.600 0.600 N 1.257 Z: 9 3.100 1.369 0.319 0.464 0.875 0.500 CB 0.720 9 residues pruned to eliminate duplicates Z: 13 7.387 1.770 0.435 0.367 0.750 0.417 CB 1.291 37 residues pruned to eliminate duplicates Z: 7 4.666 1.444 0.375 0.456 0.833 0.333 N 1.204 7 residues pruned to eliminate duplicates Z: 9 8.719 2.007 0.083 0.665 0.875 0.500 CB 1.391 9 residues pruned to eliminate duplicates Z: 10 8.998 1.932 0.279 0.621 0.889 0.444 CB 1.218 10 residues pruned to eliminate duplicates Z: 8 8.996 1.914 0.412 0.663 0.857 0.857 CB 1.262 Z: 8 2.545 1.267 0.015 0.650 0.714 0.286 O 0.910 Z: 6 9.778 1.922 0.380 0.815 1.000 0.800 CB 1.254 6 residues pruned to eliminate duplicates Z: 7 3.835 1.732 0.047 0.648 0.667 0.500 CB 1.128 7 residues pruned to eliminate duplicates Z: 7 6.884 1.871 0.430 0.753 0.833 0.667 CB 1.006 7 residues pruned to eliminate duplicates Z: 8 6.053 1.786 0.223 0.433 0.857 0.286 CB 1.310 8 residues pruned to eliminate duplicates Z: 9 4.939 1.928 0.247 0.478 0.625 0.500 CB 1.189 7 residues pruned to eliminate duplicates Z: 7 4.250 1.387 0.446 0.498 0.833 0.167 CB 1.041 Z: 7 3.712 1.219 0.844 0.487 1.000 0.833 N 0.683 5 residues pruned to eliminate duplicates Z: 6 3.178 1.652 0.028 0.447 0.800 0.400 N 1.105 6 residues pruned to eliminate duplicates Z: 11 5.768 1.495 0.343 0.447 0.800 0.200 CB 1.200 8 residues pruned to eliminate duplicates Z: 6 5.412 1.672 0.612 0.287 0.800 0.600 N 1.426 Z: 7 5.427 1.531 0.772 0.402 0.833 0.667 CB 1.087 7 residues pruned to eliminate duplicates Z: 10 7.199 1.841 0.534 0.480 0.667 0.333 CB 1.300 10 residues pruned to eliminate duplicates Z: 11 13.869 1.662 0.565 0.843 1.000 0.900 CB 1.256 8 residues pruned to eliminate duplicates Z: 7 13.406 2.064 0.811 0.785 0.833 0.667 CB 1.368 7 residues pruned to eliminate duplicates Z: 9 12.689 1.957 0.916 0.792 0.875 0.500 CB 1.058 9 residues pruned to eliminate duplicates Z: 8 15.516 1.993 1.103 0.800 0.857 0.571 CB 1.256 8 residues pruned to eliminate duplicates Z: 7 19.097 2.152 0.709 0.858 1.000 0.833 CB 1.561 7 residues pruned to eliminate duplicates Z: 8 5.036 1.438 0.278 0.662 1.000 0.571 N 0.892 Z: 6 4.290 1.820 0.713 0.258 0.600 0.400 N 1.353 4 residues pruned to eliminate duplicates Z: 7 4.306 1.653 0.586 0.523 1.000 0.833 CB 0.656 5 residues pruned to eliminate duplicates Z: 6 7.625 1.495 0.662 0.485 1.000 0.800 O 1.393 6 residues pruned to eliminate duplicates Z: 9 5.784 1.649 0.586 0.545 0.750 0.375 CB 0.997 Z: 6 12.693 1.995 0.546 0.832 1.000 0.600 CB 1.382 9 residues pruned to eliminate duplicates Z: 9 7.566 1.481 0.471 0.876 1.000 0.875 CB 0.892 9 residues pruned to eliminate duplicates Z: 8 7.914 1.844 0.417 0.614 0.857 0.571 CB 1.199 8 residues pruned to eliminate duplicates Z: 7 6.830 2.096 0.147 0.373 0.833 0.667 CB 1.594 5 residues pruned to eliminate duplicates Z: 9 6.830 1.642 0.226 0.679 0.875 0.750 CB 1.163 14 residues pruned to eliminate duplicates Z: 8 9.334 1.704 0.380 0.752 1.000 0.714 CB 1.198 11 residues pruned to eliminate duplicates Z: 13 8.886 1.736 0.370 0.769 0.833 0.583 CB 1.020 27 residues pruned to eliminate duplicates Z: 9 7.389 1.621 0.352 0.657 0.875 0.375 N 1.177 9 residues pruned to eliminate duplicates Z: 7 12.369 1.908 0.504 0.733 1.000 0.667 CB 1.427 8 residues pruned to eliminate duplicates Z: 7 6.762 1.772 0.553 0.629 0.833 0.500 CB 1.066 7 residues pruned to eliminate duplicates Z: 10 4.346 1.829 0.319 0.363 0.778 0.111 CB 0.894 20 residues pruned to eliminate duplicates Z: 8 6.157 1.760 0.486 0.696 0.857 0.571 CB 0.868 7 residues pruned to eliminate duplicates Z: 9 5.996 1.657 0.468 0.512 0.750 0.500 CB 1.148 9 residues pruned to eliminate duplicates Z: 11 4.113 1.825 -0.032 0.388 0.800 0.500 CB 1.037 Z: 7 5.121 1.516 0.609 0.537 0.667 0.000 CB 1.240 Z: 6 6.481 1.660 0.541 0.468 1.000 0.400 CB 1.170 Z: 6 4.207 1.524 0.415 0.688 0.800 0.600 CB 0.918 4 residues pruned to eliminate duplicates Z: 7 5.046 1.767 0.005 0.404 1.000 0.667 O 1.283 8 residues pruned to eliminate duplicates Z: 7 4.948 1.847 0.126 0.329 0.833 0.333 O 1.406 7 residues pruned to eliminate duplicates Z: 9 4.103 1.723 0.063 0.315 0.750 0.250 CB 1.296 8 residues pruned to eliminate duplicates Z: 6 6.529 1.636 0.686 0.747 0.600 0.400 CB 1.415 Z: 6 4.957 1.380 0.754 0.789 0.600 0.200 O 1.184 5 residues pruned to eliminate duplicates Z: 7 7.701 1.471 0.727 0.771 0.833 0.667 O 1.169 7 residues pruned to eliminate duplicates Z: 6 9.552 1.935 0.676 0.649 1.000 0.800 CB 1.146 6 residues pruned to eliminate duplicates Z: 7 4.407 1.985 0.120 0.627 0.833 0.500 CB 0.862 7 residues pruned to eliminate duplicates Z: 10 13.289 1.849 0.681 0.731 1.000 0.778 CB 1.158 8 residues pruned to eliminate duplicates Z: 8 12.550 1.960 0.690 0.828 1.000 0.857 CB 1.078 9 residues pruned to eliminate duplicates Z: 7 17.299 2.022 0.788 0.816 1.000 0.833 CB 1.485 7 residues pruned to eliminate duplicates Z: 9 10.025 1.916 0.397 0.811 1.000 0.625 CB 1.010 9 residues pruned to eliminate duplicates Z: 15 3.951 1.810 0.325 0.155 0.571 0.143 CB 1.175 Z: 8 10.743 1.953 0.305 0.877 1.000 0.571 CB 1.157 5 residues pruned to eliminate duplicates Z: 8 6.832 2.000 0.419 0.856 0.857 0.714 CB 0.783 8 residues pruned to eliminate duplicates Z: 9 2.647 1.856 0.516 0.387 0.500 0.250 CB 0.750 9 residues pruned to eliminate duplicates Z: 6 2.590 1.808 0.183 0.479 0.600 0.400 CB 0.922 6 residues pruned to eliminate duplicates Z: 7 6.501 1.797 0.287 0.547 1.000 0.500 CB 1.097 5 residues pruned to eliminate duplicates Z: 6 3.630 1.622 0.294 0.562 0.800 0.400 CB 0.910 5 residues pruned to eliminate duplicates Z: 10 10.650 1.921 0.249 0.707 0.889 0.667 CB 1.379 10 residues pruned to eliminate duplicates Z: 10 12.692 1.829 0.378 0.877 1.000 0.889 CB 1.219 19 residues pruned to eliminate duplicates Z: 9 14.434 1.757 0.339 0.905 1.000 1.000 CB 1.544 11 residues pruned to eliminate duplicates Z: 8 7.630 1.870 0.454 0.614 1.000 0.571 CB 0.952 8 residues pruned to eliminate duplicates Z: 8 7.142 1.927 0.398 0.655 0.857 0.286 CB 1.012 8 residues pruned to eliminate duplicates Z: 6 18.379 2.140 0.978 0.790 1.000 0.400 CB 1.505 Z: 10 13.813 1.898 0.661 0.721 0.889 0.667 CB 1.346 15 residues pruned to eliminate duplicates Z: 9 5.270 1.722 0.331 0.609 0.750 0.500 CB 0.978 8 residues pruned to eliminate duplicates Z: 8 13.578 1.703 0.879 0.807 1.000 0.286 CB 1.228 Z: 8 10.696 1.721 0.617 0.847 0.857 0.714 N 1.258 8 residues pruned to eliminate duplicates Z: 10 7.241 1.873 0.160 0.464 0.889 0.667 CB 1.297 18 residues pruned to eliminate duplicates Z: 7 10.415 1.782 0.641 0.737 0.833 0.667 CB 1.410 7 residues pruned to eliminate duplicates Z: 10 9.206 1.751 0.399 0.584 1.000 0.444 CB 1.155 10 residues pruned to eliminate duplicates Z: 7 4.433 2.014 -0.031 0.490 0.667 0.333 CB 1.404 Z: 9 10.866 2.014 0.310 0.595 0.875 0.375 O 1.520 7 residues pruned to eliminate duplicates Z: 8 13.553 2.068 0.255 0.772 1.000 0.714 O 1.551 9 residues pruned to eliminate duplicates Z: 10 11.470 1.984 0.281 0.534 0.889 0.333 N 1.637 15 residues pruned to eliminate duplicates Z: 7 9.484 1.981 0.272 0.747 0.833 0.333 N 1.478 Z: 7 5.017 1.918 0.529 0.316 0.667 0.333 O 1.285 6 residues pruned to eliminate duplicates Z: 7 3.940 1.607 0.265 0.558 0.833 0.333 CB 0.897 Z: 12 7.134 1.640 0.524 0.641 0.909 0.364 CB 0.830 Z: 12 6.573 1.519 0.367 0.619 0.909 0.545 CB 0.938 13 residues pruned to eliminate duplicates Z: 8 4.054 1.659 0.402 0.695 0.857 0.429 CB 0.643 7 residues pruned to eliminate duplicates Z: 6 2.095 1.609 0.296 0.144 0.600 0.000 O 1.162 6 residues pruned to eliminate duplicates Z: 15 7.615 1.638 0.589 0.293 0.857 0.429 CB 1.150 17 residues pruned to eliminate duplicates Z: 8 7.588 1.700 0.994 0.652 0.857 0.429 CB 0.857 8 residues pruned to eliminate duplicates Z: 14 6.246 1.810 0.321 0.423 0.692 0.462 CB 1.134 14 residues pruned to eliminate duplicates Z: 10 7.440 1.832 0.220 0.405 1.000 0.444 CB 1.226 10 residues pruned to eliminate duplicates Z: 6 2.742 1.342 0.551 0.421 1.000 1.000 CB 0.640 6 residues pruned to eliminate duplicates Z: 14 7.212 1.662 0.389 0.449 0.769 0.385 CB 1.187 9 residues pruned to eliminate duplicates Z: 7 2.874 1.462 0.486 0.455 1.000 0.667 CB 0.565 17 residues pruned to eliminate duplicates Z: 10 12.448 1.719 0.470 0.686 1.000 0.333 N 1.384 13 residues pruned to eliminate duplicates Z: 8 12.105 2.011 0.371 0.724 0.857 0.429 N 1.581 6 residues pruned to eliminate duplicates Z: 10 10.357 1.764 0.135 0.680 1.000 0.444 CB 1.461 10 residues pruned to eliminate duplicates Z: 17 7.575 1.699 0.185 0.368 0.938 0.625 CB 1.156 22 residues pruned to eliminate duplicates Z: 12 11.919 1.711 0.609 0.738 0.818 0.545 CB 1.289 13 residues pruned to eliminate duplicates Z: 10 7.832 1.898 0.332 0.584 0.667 0.333 CB 1.429 10 residues pruned to eliminate duplicates Z: 8 12.275 2.083 0.577 0.610 0.857 0.857 CB 1.485 8 residues pruned to eliminate duplicates Z: 6 2.361 1.635 0.514 0.282 0.600 0.200 CB 0.909 6 residues pruned to eliminate duplicates Z: 7 2.699 1.412 0.113 0.411 0.833 0.333 CB 0.924 7 residues pruned to eliminate duplicates Z: 6 6.556 1.792 0.392 0.353 1.000 0.800 O 1.378 8 residues pruned to eliminate duplicates 273 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 7 D: 6 E: 7 F: 11 G: 6 H: 7 I: 6 J: 6 K: 10 L: 9 M: 14 N: 12 O: 11 P: 10 Q: 6 R: 8 S: 12 T: 7 U: 9 V: 20 W: 10 X: 8 Y: 9 Z: 14 Z: 13 Z: 6 Z: 14 CC for partial structure against native data = 15.09 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.407, Connect. = 0.573 for dens.mod. cycle 1 = 0.300, Contrast = 0.467, Connect. = 0.594 for dens.mod. cycle 2 = 0.300, Contrast = 0.528, Connect. = 0.637 for dens.mod. cycle 3 = 0.300, Contrast = 0.536, Connect. = 0.648 for dens.mod. cycle 4 = 0.300, Contrast = 0.543, Connect. = 0.656 for dens.mod. cycle 5 = 0.300, Contrast = 0.546, Connect. = 0.660 for dens.mod. cycle 6 = 0.300, Contrast = 0.548, Connect. = 0.665 for dens.mod. cycle 7 = 0.300, Contrast = 0.549, Connect. = 0.667 for dens.mod. cycle 8 = 0.300, Contrast = 0.549, Connect. = 0.669 for dens.mod. cycle 9 = 0.300, Contrast = 0.549, Connect. = 0.671 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2497 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 635 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.818 1.994 0.280 0.778 0.800 0.800 N 1.341 B: 6 2.637 1.761 -0.388 0.369 1.000 0.800 CB 1.258 C: 12 3.538 1.869 0.104 0.279 0.545 0.273 CB 1.217 D: 8 3.015 1.837 0.112 0.152 0.714 0.429 CB 1.198 E: 7 4.948 1.964 0.086 0.788 0.833 0.833 CB 0.882 F: 10 7.856 1.754 0.666 0.359 0.889 0.222 CB 1.174 G: 11 4.701 1.690 0.380 0.339 0.600 0.300 CB 1.266 H: 9 4.273 1.645 0.018 0.444 0.750 0.375 O 1.275 I: 10 5.836 1.877 0.350 0.343 0.778 0.667 CB 1.171 6 1.966 1.655 0.405 0.421 0.800 0.600 CB 0.513 ? J: 13 6.129 1.519 0.809 0.339 0.667 0.333 CB 1.152 K: 9 2.083 1.771 0.115 0.198 0.500 0.500 CB 1.069 L: 9 4.609 1.934 0.121 0.300 0.875 0.375 CB 1.074 M: 9 7.020 1.737 0.608 0.338 0.750 0.500 N 1.414 N: 7 2.578 1.445 0.272 0.243 0.667 0.500 CB 1.156 O: 7 4.719 1.715 0.179 0.529 0.833 0.167 CB 1.111 P: 6 2.747 1.431 0.648 0.662 0.600 0.600 CB 0.747 Q: 10 5.087 1.742 0.128 0.406 0.778 0.444 N 1.225 6 1.990 1.301 0.471 0.439 0.600 0.400 O 0.825 ? R: 10 7.753 1.922 0.539 0.329 0.889 0.556 CB 1.185 10 residues pruned to eliminate duplicates S: 13 3.739 1.487 0.177 0.232 0.833 0.333 CB 1.011 T: 6 2.849 1.613 0.453 0.287 0.800 0.800 CB 0.863 U: 10 4.488 1.963 -0.054 0.396 0.778 0.444 CB 1.156 V: 6 2.572 1.407 0.501 0.578 0.600 0.600 CB 0.842 W: 8 6.482 1.720 0.504 0.539 0.714 0.571 CB 1.276 X: 8 5.804 1.816 0.186 0.630 0.857 0.571 CB 1.052 Y: 10 5.238 1.748 0.341 0.373 0.667 0.444 CB 1.280 Z: 7 8.090 1.979 0.818 0.389 0.833 0.500 CB 1.239 8 1.667 1.627 0.292 0.354 0.429 0.286 CB 0.819 ? Z: 6 9.240 1.965 0.736 0.837 0.800 0.800 CB 1.133 Z: 9 4.748 1.857 0.230 0.319 0.625 0.625 CB 1.436 Z: 8 7.631 1.789 0.429 0.323 0.857 0.286 N 1.600 Z: 12 9.082 1.828 0.522 0.451 0.636 0.273 N 1.626 Z: 8 9.590 1.822 0.257 0.777 1.000 0.571 CB 1.238 10 residues pruned to eliminate duplicates Z: 7 4.805 1.606 0.499 0.415 0.833 0.500 N 1.068 Z: 6 7.050 1.704 0.681 0.566 0.800 0.600 CB 1.291 Z: 6 4.001 1.737 -0.068 0.517 0.800 0.800 CB 1.358 8 residues pruned to eliminate duplicates 9 1.049 1.537 0.018 0.274 0.375 0.250 CB 0.817 ? Z: 7 8.014 2.005 0.137 0.794 0.833 0.833 O 1.331 6 1.739 1.440 0.429 0.329 0.600 0.400 CB 0.760 ? Z: 10 8.707 2.005 0.235 0.447 0.778 0.667 CB 1.591 10 residues pruned to eliminate duplicates Z: 6 2.239 1.700 0.188 0.300 0.600 0.600 N 1.033 Z: 8 5.933 1.600 0.447 0.423 0.857 0.429 O 1.224 Z: 6 3.209 1.587 0.113 0.564 0.800 0.600 CB 0.954 Z: 6 2.081 1.920 -0.029 0.305 0.600 0.600 CB 1.033 Z: 6 2.530 1.663 0.191 0.387 0.600 0.400 O 1.073 Z: 8 5.454 1.935 0.053 0.751 1.000 0.571 CB 0.809 Z: 6 3.046 1.833 0.579 0.469 0.600 0.600 CB 0.810 6 residues pruned to eliminate duplicates Z: 7 5.784 1.710 0.491 0.581 0.833 0.667 CB 1.028 6 1.268 1.441 0.077 0.299 0.400 0.400 N 1.144 ? Z: 6 5.675 1.717 0.289 0.605 1.000 0.600 CB 1.038 6 residues pruned to eliminate duplicates Z: 9 6.640 1.566 0.640 0.309 1.000 0.625 CB 1.130 9 residues pruned to eliminate duplicates Z: 6 6.893 1.257 0.848 0.839 1.000 1.000 N 0.991 Z: 6 6.278 1.744 0.562 0.515 0.800 0.600 N 1.269 Z: 6 7.479 1.713 0.673 0.761 0.800 0.600 CB 1.157 Z: 10 11.620 1.739 0.195 0.822 1.000 1.000 CB 1.410 6 residues pruned to eliminate duplicates Z: 7 4.643 1.648 0.466 0.515 0.833 0.667 CB 0.928 7 residues pruned to eliminate duplicates Z: 8 5.766 1.744 0.208 0.475 0.857 0.571 CB 1.237 6 1.980 1.664 0.111 0.400 0.600 0.400 CB 0.887 ? 6 0.991 1.409 0.380 0.299 0.400 0.400 CB 0.713 ? Z: 13 5.287 1.687 0.137 0.303 0.750 0.417 CB 1.322 Z: 7 8.667 1.779 0.647 0.714 0.833 0.833 CB 1.194 Z: 8 2.364 1.448 0.034 0.382 0.714 0.286 CB 0.946 Z: 6 6.981 1.764 0.450 0.682 0.800 0.800 CB 1.291 Z: 6 2.452 1.475 0.268 0.298 0.800 0.600 O 0.918 Z: 7 4.198 1.573 0.072 0.499 0.833 0.667 N 1.220 7 residues pruned to eliminate duplicates Z: 9 4.455 1.643 0.300 0.222 0.750 0.250 N 1.362 Z: 7 2.219 1.817 0.118 0.214 0.500 0.500 O 1.249 Z: 6 5.409 1.621 0.346 0.486 1.000 0.600 CB 1.125 Z: 8 4.999 1.786 -0.018 0.633 0.857 0.714 CB 1.109 Z: 7 3.450 1.771 0.052 0.363 0.667 0.167 N 1.313 Z: 7 7.827 1.409 0.467 0.890 1.000 1.000 O 1.112 6 1.569 1.503 -0.027 0.474 0.600 0.600 CB 0.821 ? Z: 8 4.811 1.720 0.254 0.329 0.714 0.429 CB 1.423 Z: 7 2.082 1.400 -0.022 0.237 0.833 0.167 O 1.011 Z: 6 3.741 1.961 0.015 0.459 0.800 0.400 CB 1.096 6 residues pruned to eliminate duplicates Z: 7 2.093 1.639 0.469 0.285 0.500 0.500 CB 0.905 6 1.812 1.685 0.441 0.138 0.600 0.400 CB 0.872 ? Z: 6 3.383 1.632 0.012 0.343 1.000 0.800 CB 1.087 Z: 6 4.823 1.674 0.416 0.428 0.800 0.400 N 1.226 Z: 6 2.813 1.434 0.372 0.450 0.600 0.400 CB 1.121 Z: 7 3.670 1.115 0.488 0.570 1.000 0.500 CB 0.844 Z: 7 2.722 1.274 0.124 0.484 0.833 0.667 CB 0.946 Z: 6 4.789 1.509 0.415 0.299 1.000 0.800 N 1.255 Z: 8 5.166 1.774 0.356 0.307 0.714 0.429 N 1.408 Z: 9 5.051 1.492 0.789 0.390 0.750 0.375 CB 1.003 Z: 7 6.304 1.752 0.397 0.425 0.833 0.500 O 1.365 Z: 8 3.345 1.705 0.139 0.602 0.857 0.571 CB 0.689 7 residues pruned to eliminate duplicates Z: 10 6.019 1.838 0.312 0.469 0.667 0.333 N 1.288 10 residues pruned to eliminate duplicates Z: 8 5.377 1.886 0.465 0.414 0.714 0.571 CB 1.126 9 1.902 1.513 0.537 0.427 0.625 0.625 CB 0.499 ? Z: 6 3.004 1.488 0.540 0.167 0.800 0.600 O 1.099 Z: 8 3.259 1.553 0.680 0.253 0.571 0.286 N 1.097 Z: 7 5.091 1.428 0.573 0.246 1.000 0.667 CB 1.240 Z: 6 2.488 1.661 0.265 0.182 0.800 0.400 CB 0.970 Z: 12 3.278 1.614 0.522 0.241 0.727 0.364 CB 0.746 Z: 9 3.001 1.373 0.091 0.474 0.750 0.500 CB 0.969 Z: 12 6.130 1.578 0.785 0.302 0.818 0.545 N 1.000 12 residues pruned to eliminate duplicates Z: 6 2.222 1.657 -0.134 0.442 0.800 0.600 CB 0.919 6 residues pruned to eliminate duplicates Z: 6 3.006 1.499 0.569 0.306 0.800 0.800 CB 0.887 Z: 12 3.197 1.587 0.439 0.263 0.545 0.273 CB 1.014 Z: 6 3.170 1.588 0.329 0.270 0.800 0.600 N 1.090 Z: 11 6.671 1.705 0.399 0.403 0.800 0.400 CB 1.225 Z: 12 6.386 1.647 0.255 0.390 0.818 0.364 CB 1.279 Z: 10 4.445 1.699 0.301 0.407 0.556 0.444 CB 1.331 Z: 10 7.470 1.858 0.339 0.321 0.889 0.556 CB 1.371 Z: 10 3.565 1.507 0.358 0.270 0.667 0.556 CB 1.132 10 residues pruned to eliminate duplicates Z: 9 6.868 1.600 0.402 0.357 1.000 0.625 N 1.263 6 residues pruned to eliminate duplicates Z: 6 4.034 1.769 -0.054 0.637 0.800 0.600 CB 1.185 4 residues pruned to eliminate duplicates Z: 7 3.153 1.609 0.205 0.538 0.833 0.667 CB 0.768 Z: 8 2.308 1.215 0.120 0.463 0.857 0.429 CB 0.776 Z: 13 6.475 1.757 0.537 0.414 0.667 0.167 CB 1.136 Z: 8 2.541 1.295 -0.034 0.360 0.857 0.429 CB 1.042 Z: 9 3.358 1.546 0.051 0.316 0.875 0.500 CB 1.023 7 residues pruned to eliminate duplicates Z: 6 3.917 1.703 0.361 0.507 0.800 0.600 CB 0.938 Z: 12 4.323 1.714 0.091 0.278 0.818 0.545 CB 1.095 Z: 6 4.417 1.748 0.812 0.571 1.000 0.400 N 0.582 Z: 7 4.510 2.003 0.060 0.316 0.833 0.500 CB 1.276 5 residues pruned to eliminate duplicates Z: 9 4.452 1.640 0.391 0.473 0.625 0.375 CB 1.135 Z: 10 7.330 1.777 0.175 0.508 0.889 0.333 CB 1.306 Z: 11 5.245 1.431 0.611 0.330 0.800 0.300 N 1.084 11 residues pruned to eliminate duplicates 7 1.031 1.368 -0.119 0.394 0.667 0.500 CB 0.586 ? Z: 11 4.921 1.656 0.341 0.256 0.700 0.400 CB 1.323 7 1.321 1.525 0.234 0.246 0.500 0.333 CB 0.768 ? Z: 9 5.338 1.738 0.456 0.250 0.750 0.250 CB 1.326 Z: 9 4.542 1.418 0.309 0.346 0.875 0.500 N 1.168 Z: 13 5.007 1.506 0.497 0.247 0.750 0.500 CB 1.144 14 residues pruned to eliminate duplicates Z: 6 2.881 1.030 1.062 0.784 1.000 0.800 CB 0.473 Z: 8 6.235 1.879 -0.015 0.546 0.857 0.429 CB 1.420 Z: 9 3.348 1.407 0.936 0.235 0.875 0.375 CB 0.676 Z: 8 4.287 1.468 1.053 0.442 0.714 0.571 CB 0.799 Z: 8 4.249 1.605 0.477 0.356 0.857 0.429 CB 0.923 Z: 6 3.956 1.360 0.671 0.298 0.800 0.400 CB 1.220 Z: 7 2.279 1.527 0.027 0.303 0.667 0.333 CB 1.108 6 1.076 1.704 -0.255 0.296 1.000 0.800 CB 0.476 ? 6 1.408 1.179 0.261 0.299 0.600 0.400 N 0.883 ? Z: 8 5.995 1.717 0.568 0.477 0.857 0.286 CB 1.006 Z: 7 4.483 1.369 0.986 0.561 1.000 1.000 N 0.635 Z: 10 3.156 1.833 -0.191 0.415 0.667 0.444 CB 1.163 9 residues pruned to eliminate duplicates Z: 7 2.592 1.866 0.346 0.202 0.500 0.167 N 1.201 Z: 7 2.335 1.453 0.368 0.242 0.833 0.333 CB 0.775 Z: 8 4.426 1.712 -0.196 0.584 0.857 0.571 O 1.307 Z: 6 2.361 1.680 0.028 0.445 0.800 0.600 CB 0.809 Z: 8 3.987 1.414 0.201 0.458 0.857 0.571 CB 1.081 Z: 9 10.689 1.770 0.464 0.747 1.000 0.875 N 1.169 6 residues pruned to eliminate duplicates 9 1.828 1.417 -0.041 0.411 0.750 0.500 CB 0.696 ? 8 1.986 1.656 0.052 0.278 0.571 0.429 CB 0.969 ? Z: 6 4.407 1.556 0.232 0.567 0.800 0.600 CB 1.204 Z: 6 3.114 1.563 0.548 0.540 0.800 0.400 CB 0.692 Z: 9 3.917 1.327 0.496 0.675 0.875 0.375 CB 0.678 Z: 8 3.158 1.502 0.681 0.231 0.571 0.143 O 1.132 Z: 7 3.594 1.561 0.173 0.249 0.833 0.500 O 1.283 Z: 8 3.595 1.370 0.414 0.470 0.857 0.571 O 0.843 Z: 6 5.410 1.540 0.243 0.636 0.800 0.600 CB 1.391 Z: 6 2.210 1.242 0.104 0.401 0.800 0.400 CB 1.001 Z: 6 6.309 1.393 1.139 0.749 1.000 0.600 CB 0.758 Z: 8 5.367 1.428 0.185 0.800 1.000 0.714 N 0.922 6 1.651 1.545 0.032 0.109 0.800 0.200 N 0.950 ? Z: 6 4.681 1.185 0.595 0.874 1.000 1.000 N 0.806 Z: 7 2.262 1.408 0.124 0.384 0.667 0.667 CB 0.989 7 1.915 1.447 0.196 0.319 0.667 0.167 CB 0.828 ? 6 1.209 1.132 0.110 0.275 0.800 0.400 CB 0.694 ? Z: 8 4.052 1.514 0.393 0.475 0.857 0.429 CB 0.869 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 3.517 2.068 0.012 0.277 0.833 0.500 CB 1.060 Z: 6 5.687 1.686 0.143 0.465 1.000 0.600 CB 1.369 6 residues pruned to eliminate duplicates Z: 6 4.924 1.569 0.041 0.775 1.000 0.600 CB 1.057 Z: 8 6.363 1.503 0.258 0.867 1.000 0.857 CB 0.931 9 residues pruned to eliminate duplicates Z: 8 7.823 1.579 0.348 0.765 1.000 1.000 CB 1.098 7 residues pruned to eliminate duplicates Z: 7 5.498 1.525 0.140 0.866 1.000 1.000 N 0.945 7 residues pruned to eliminate duplicates Z: 15 6.878 1.501 0.480 0.425 0.857 0.500 CB 1.043 9 residues pruned to eliminate duplicates Z: 7 3.320 1.383 0.064 0.495 0.833 0.500 N 1.111 Z: 6 6.703 1.723 0.367 0.763 1.000 0.800 CB 1.008 Z: 6 7.052 1.679 0.531 0.797 1.000 0.800 CB 0.946 6 residues pruned to eliminate duplicates Z: 7 3.615 1.424 0.401 0.542 0.833 0.667 CB 0.852 7 residues pruned to eliminate duplicates Z: 7 4.545 1.898 0.350 0.365 0.667 0.167 CB 1.255 Z: 7 6.767 1.831 0.489 0.440 0.833 0.333 O 1.294 7 residues pruned to eliminate duplicates Z: 7 7.235 1.861 0.238 0.553 0.833 0.500 CB 1.461 7 residues pruned to eliminate duplicates Z: 6 6.481 1.876 0.265 0.732 1.000 0.800 CB 0.991 5 residues pruned to eliminate duplicates Z: 7 6.593 1.785 0.304 0.685 0.833 0.500 CB 1.172 7 residues pruned to eliminate duplicates Z: 6 6.837 2.004 -0.024 0.785 1.000 0.800 CB 1.216 8 residues pruned to eliminate duplicates Z: 6 2.537 2.164 -0.126 0.235 0.600 0.400 CB 1.360 6 residues pruned to eliminate duplicates Z: 10 8.445 2.047 0.223 0.282 1.000 0.222 CB 1.438 12 residues pruned to eliminate duplicates Z: 8 5.702 1.840 0.281 0.449 0.857 0.857 CB 1.125 9 residues pruned to eliminate duplicates Z: 6 4.312 1.765 0.091 0.573 1.000 1.000 CB 0.934 6 residues pruned to eliminate duplicates Z: 9 8.576 2.032 0.496 0.313 0.875 0.500 CB 1.402 9 residues pruned to eliminate duplicates Z: 9 10.950 2.162 0.418 0.413 0.875 0.500 CB 1.581 17 residues pruned to eliminate duplicates Z: 8 4.283 1.523 0.489 0.416 0.857 0.571 CB 0.910 Z: 9 6.213 1.599 0.494 0.399 0.875 0.250 CB 1.169 8 residues pruned to eliminate duplicates Z: 6 2.749 1.847 0.976 0.315 0.600 0.200 CB 0.689 6 residues pruned to eliminate duplicates Z: 6 2.777 1.688 0.015 0.244 0.800 0.600 N 1.218 Z: 7 4.824 1.525 0.620 0.580 0.833 0.500 CB 0.886 7 residues pruned to eliminate duplicates Z: 8 3.426 1.545 0.391 0.538 0.857 0.286 CB 0.677 8 residues pruned to eliminate duplicates Z: 7 4.192 1.861 0.468 0.274 0.667 0.333 N 1.214 5 residues pruned to eliminate duplicates Z: 6 2.197 1.541 -0.001 0.431 0.800 0.400 O 0.857 6 residues pruned to eliminate duplicates Z: 12 5.448 1.733 0.291 0.344 0.727 0.455 CB 1.196 9 residues pruned to eliminate duplicates Z: 11 11.848 1.815 0.252 0.830 1.000 0.800 CB 1.239 Z: 11 8.682 1.857 -0.004 0.745 1.000 0.800 CB 1.192 11 residues pruned to eliminate duplicates Z: 7 11.020 2.146 0.320 0.825 1.000 0.500 CB 1.199 7 residues pruned to eliminate duplicates Z: 6 7.910 2.237 0.410 0.755 0.800 0.400 CB 1.117 6 residues pruned to eliminate duplicates Z: 7 12.366 2.240 0.673 0.811 0.667 0.333 CB 1.542 Z: 8 13.268 1.994 0.862 0.868 1.000 0.571 CB 0.987 18 residues pruned to eliminate duplicates Z: 6 12.223 2.176 0.775 0.722 0.800 0.600 CB 1.447 6 residues pruned to eliminate duplicates Z: 7 13.540 2.134 0.793 0.779 0.833 0.667 CB 1.355 7 residues pruned to eliminate duplicates Z: 9 5.940 1.932 0.392 0.361 0.875 0.375 CB 1.036 8 residues pruned to eliminate duplicates Z: 7 7.705 1.834 0.496 0.590 0.833 0.500 CB 1.262 6 residues pruned to eliminate duplicates Z: 6 6.069 1.537 0.451 0.461 1.000 0.200 O 1.267 7 residues pruned to eliminate duplicates Z: 6 5.847 1.537 0.437 0.803 0.800 0.800 CB 1.136 6 residues pruned to eliminate duplicates Z: 10 7.718 1.762 0.203 0.487 1.000 0.444 CB 1.229 8 residues pruned to eliminate duplicates Z: 7 9.696 1.641 0.521 0.677 1.000 0.500 CB 1.347 7 residues pruned to eliminate duplicates Z: 6 5.677 1.679 0.451 0.437 1.000 0.600 CB 1.112 Z: 7 8.372 1.628 0.400 0.714 1.000 0.667 CB 1.235 6 residues pruned to eliminate duplicates Z: 7 5.733 1.808 0.931 0.544 0.500 0.000 CB 1.284 8 residues pruned to eliminate duplicates Z: 8 7.387 1.822 0.469 0.560 0.857 0.286 CB 1.148 Z: 6 7.521 1.816 0.785 0.596 0.800 0.400 CB 1.183 14 residues pruned to eliminate duplicates Z: 9 12.159 1.709 0.921 0.666 0.875 0.375 CB 1.284 8 residues pruned to eliminate duplicates Z: 6 3.640 1.621 0.538 0.718 0.400 0.200 CB 1.340 Z: 8 4.914 1.433 0.568 0.697 0.714 0.286 O 0.967 6 residues pruned to eliminate duplicates Z: 9 8.401 1.815 0.569 0.848 0.875 0.625 CB 0.884 8 residues pruned to eliminate duplicates Z: 9 10.773 1.938 0.581 0.857 0.875 0.750 CB 1.047 7 residues pruned to eliminate duplicates Z: 8 15.417 1.980 0.598 0.836 1.000 0.571 CB 1.379 8 residues pruned to eliminate duplicates Z: 7 10.373 2.013 0.416 0.815 0.833 0.833 O 1.356 8 residues pruned to eliminate duplicates Z: 8 13.391 2.010 0.748 0.834 1.000 0.857 CB 1.080 7 residues pruned to eliminate duplicates Z: 8 12.476 1.992 0.860 0.772 0.857 0.857 CB 1.167 8 residues pruned to eliminate duplicates Z: 8 13.217 2.015 0.536 0.822 1.000 0.857 CB 1.220 8 residues pruned to eliminate duplicates Z: 6 2.730 1.610 0.378 0.275 0.600 0.400 CB 1.184 Z: 6 2.104 1.445 0.074 0.392 0.800 0.000 N 0.850 Z: 9 3.705 1.375 0.188 0.350 0.875 0.375 CB 1.078 Z: 7 4.672 1.882 0.146 0.398 0.667 0.667 CB 1.478 Z: 8 5.928 1.746 0.621 0.645 0.714 0.714 CB 0.968 4 residues pruned to eliminate duplicates Z: 9 3.760 1.730 0.268 0.429 0.625 0.250 CB 1.044 11 residues pruned to eliminate duplicates Z: 6 9.635 1.957 0.651 0.824 1.000 0.800 CB 1.007 8 residues pruned to eliminate duplicates Z: 8 9.670 1.800 0.362 0.842 1.000 0.714 CB 1.111 6 residues pruned to eliminate duplicates Z: 8 10.158 1.793 0.444 0.885 1.000 0.571 CB 1.070 8 residues pruned to eliminate duplicates Z: 8 9.105 1.819 0.190 0.848 1.000 0.714 CB 1.179 8 residues pruned to eliminate duplicates Z: 7 6.019 1.928 -0.128 0.643 1.000 0.667 N 1.278 7 residues pruned to eliminate duplicates Z: 8 4.432 1.770 0.311 0.126 0.857 0.571 N 1.346 Z: 8 7.052 1.766 0.297 0.779 1.000 0.857 CB 0.910 6 residues pruned to eliminate duplicates Z: 8 11.079 1.650 0.638 0.747 1.000 0.714 CB 1.243 8 residues pruned to eliminate duplicates Z: 9 8.612 1.999 0.315 0.725 0.875 0.500 CB 1.080 7 residues pruned to eliminate duplicates Z: 10 12.963 1.936 0.641 0.726 0.889 0.667 CB 1.248 10 residues pruned to eliminate duplicates Z: 10 14.323 1.943 0.556 0.774 1.000 0.889 CB 1.240 10 residues pruned to eliminate duplicates Z: 7 9.012 1.988 0.417 0.665 0.833 0.667 CB 1.345 7 residues pruned to eliminate duplicates Z: 8 11.897 2.136 0.425 0.758 1.000 0.571 CB 1.174 8 residues pruned to eliminate duplicates Z: 6 3.226 1.354 0.409 0.478 0.800 0.600 CB 0.967 Z: 7 5.790 1.695 0.553 0.866 1.000 0.833 CB 0.657 Z: 9 11.243 1.840 0.305 0.884 1.000 0.750 O 1.196 8 residues pruned to eliminate duplicates Z: 7 8.397 1.939 0.266 0.798 0.833 0.667 CB 1.292 7 residues pruned to eliminate duplicates Z: 8 9.852 2.052 0.323 0.764 0.714 0.714 CB 1.520 8 residues pruned to eliminate duplicates Z: 7 8.544 2.096 0.416 0.763 0.667 0.667 CB 1.395 7 residues pruned to eliminate duplicates Z: 8 5.051 1.894 0.224 0.567 0.571 0.429 CB 1.351 8 residues pruned to eliminate duplicates Z: 8 5.022 1.735 0.251 0.600 0.714 0.143 CB 1.114 Z: 11 5.875 1.586 0.509 0.648 0.700 0.400 CB 0.966 Z: 9 5.420 1.514 0.509 0.587 0.875 0.500 CB 0.882 9 residues pruned to eliminate duplicates Z: 13 7.860 1.812 0.521 0.364 0.667 0.333 CB 1.429 8 residues pruned to eliminate duplicates Z: 9 4.975 1.591 0.617 0.685 0.875 0.500 CB 0.659 9 residues pruned to eliminate duplicates Z: 20 6.638 1.779 0.378 0.348 0.789 0.316 CB 0.928 12 residues pruned to eliminate duplicates Z: 8 7.518 2.031 0.339 0.459 0.857 0.429 CB 1.271 16 residues pruned to eliminate duplicates Z: 13 10.780 1.850 0.415 0.514 0.833 0.583 CB 1.407 16 residues pruned to eliminate duplicates Z: 12 8.713 1.681 0.432 0.587 0.818 0.545 CB 1.228 12 residues pruned to eliminate duplicates Z: 9 8.009 1.741 0.638 0.569 0.750 0.625 N 1.239 9 residues pruned to eliminate duplicates Z: 14 11.790 1.804 0.360 0.462 1.000 0.538 N 1.385 13 residues pruned to eliminate duplicates Z: 8 12.666 2.004 0.262 0.772 1.000 0.714 CB 1.489 8 residues pruned to eliminate duplicates Z: 10 5.136 1.648 0.518 0.354 0.667 0.556 CB 1.202 10 residues pruned to eliminate duplicates Z: 14 5.954 1.751 0.189 0.369 0.769 0.385 N 1.187 14 residues pruned to eliminate duplicates Z: 10 11.780 1.858 0.847 0.617 0.889 0.556 CB 1.152 10 residues pruned to eliminate duplicates Z: 6 4.569 1.645 0.090 0.432 1.000 0.800 N 1.223 6 residues pruned to eliminate duplicates Z: 7 4.084 1.655 0.136 0.431 0.833 0.500 CB 1.144 220 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 6 D: 6 E: 8 F: 11 G: 8 H: 6 I: 15 J: 6 K: 7 L: 6 M: 10 N: 9 O: 10 P: 8 Q: 9 R: 8 S: 9 T: 9 U: 10 V: 9 W: 7 X: 6 Y: 8 Z: 13 CC for partial structure against native data = 11.98 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.431, Connect. = 0.562 for dens.mod. cycle 1 = 0.300, Contrast = 0.498, Connect. = 0.586 for dens.mod. cycle 2 = 0.300, Contrast = 0.546, Connect. = 0.628 for dens.mod. cycle 3 = 0.300, Contrast = 0.552, Connect. = 0.641 for dens.mod. cycle 4 = 0.300, Contrast = 0.555, Connect. = 0.650 for dens.mod. cycle 5 = 0.300, Contrast = 0.557, Connect. = 0.657 for dens.mod. cycle 6 = 0.300, Contrast = 0.557, Connect. = 0.662 for dens.mod. cycle 7 = 0.300, Contrast = 0.557, Connect. = 0.665 for dens.mod. cycle 8 = 0.300, Contrast = 0.557, Connect. = 0.668 for dens.mod. cycle 9 = 0.300, Contrast = 0.556, Connect. = 0.671 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2513 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 651 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 8.648 1.730 0.374 0.809 0.857 0.714 CB 1.226 B: 8 5.772 1.657 0.290 0.578 0.857 0.429 CB 1.104 C: 8 3.776 1.797 0.267 0.329 0.571 0.429 N 1.324 D: 8 4.511 1.874 -0.226 0.717 0.857 0.571 CB 1.127 8 residues pruned to eliminate duplicates E: 7 3.448 1.405 0.685 0.386 0.667 0.500 N 1.006 F: 8 3.041 1.642 0.233 0.505 0.571 0.286 CB 0.988 7 residues pruned to eliminate duplicates G: 6 2.543 1.655 0.301 0.383 0.800 0.800 CB 0.748 H: 10 3.291 1.545 0.245 0.384 0.778 0.667 CB 0.830 I: 7 3.223 1.679 0.215 0.265 0.667 0.333 CB 1.265 J: 6 3.686 1.521 0.581 0.450 0.800 0.800 CB 0.902 6 residues pruned to eliminate duplicates K: 7 4.326 1.712 0.459 0.292 0.833 0.500 CB 1.071 L: 6 10.393 1.740 0.829 0.816 0.800 0.800 O 1.387 M: 6 2.672 1.496 0.665 0.300 0.600 0.600 N 1.000 N: 10 9.938 1.607 0.508 0.863 1.000 0.778 CB 1.002 O: 7 8.053 1.755 0.394 0.442 1.000 0.500 CB 1.427 P: 8 7.949 1.693 0.527 0.464 0.857 0.571 CB 1.406 Q: 6 7.220 1.728 1.198 0.396 0.800 0.400 O 1.186 R: 6 4.567 1.725 -0.023 0.700 1.000 0.800 CB 1.010 S: 9 3.643 1.653 0.210 0.350 0.750 0.375 CB 1.010 T: 10 10.690 1.742 0.410 0.869 1.000 0.889 CB 1.059 10 residues pruned to eliminate duplicates U: 7 3.227 1.712 0.473 0.521 0.667 0.500 CB 0.767 V: 7 2.486 1.785 0.549 0.302 0.667 0.333 CB 0.686 W: 6 5.703 1.646 0.572 0.440 0.800 0.600 N 1.311 7 1.775 1.439 0.242 0.248 0.500 0.333 N 1.084 ? X: 22 5.852 1.703 0.491 0.211 0.667 0.429 CB 1.061 7 residues pruned to eliminate duplicates Y: 8 2.540 1.610 -0.073 0.417 0.714 0.571 CB 0.982 Z: 7 5.911 1.798 0.498 0.887 1.000 0.667 CB 0.646 7 residues pruned to eliminate duplicates Z: 6 4.185 1.639 0.164 0.566 0.800 0.400 CB 1.150 Z: 9 8.398 1.630 0.502 0.810 0.750 0.750 CB 1.234 9 residues pruned to eliminate duplicates Z: 6 2.748 1.676 0.464 0.440 0.600 0.600 CB 0.888 Z: 7 3.870 1.680 0.249 0.574 0.667 0.500 N 1.052 Z: 8 3.820 1.596 0.208 0.388 0.714 0.286 CB 1.181 Z: 8 3.030 1.830 -0.050 0.296 0.857 0.429 CB 0.965 Z: 7 4.336 1.813 0.345 0.287 0.667 0.333 O 1.384 Z: 7 10.412 2.015 0.433 0.794 0.833 0.667 CB 1.365 Z: 7 2.906 1.603 -0.108 0.579 0.833 0.667 CB 0.923 Z: 9 3.866 1.417 1.161 0.319 0.500 0.250 CB 1.090 6 1.996 1.170 0.629 0.508 0.600 0.400 N 0.774 ? Z: 7 2.121 1.554 0.035 0.247 0.667 0.333 CB 1.082 Z: 9 3.301 1.464 0.176 0.312 0.750 0.250 O 1.113 Z: 8 5.233 1.489 0.042 0.615 1.000 0.429 O 1.143 Z: 7 4.990 1.686 0.205 0.722 0.833 0.667 CB 0.984 Z: 7 3.700 1.662 0.621 0.083 0.667 0.500 O 1.441 Z: 6 2.583 1.749 0.186 0.298 0.600 0.400 N 1.164 Z: 6 3.729 1.539 0.164 0.562 0.800 0.600 O 1.096 5 residues pruned to eliminate duplicates Z: 7 2.291 1.667 0.191 0.307 0.833 0.667 CB 0.701 Z: 6 3.795 1.557 0.171 0.370 0.800 0.400 N 1.338 Z: 6 9.675 1.816 0.989 0.831 1.000 1.000 CB 0.900 Z: 10 5.587 1.705 0.477 0.419 0.667 0.444 CB 1.207 Z: 8 2.386 1.594 0.110 0.428 0.714 0.571 CB 0.768 Z: 9 4.225 1.786 0.213 0.437 0.875 0.250 CB 0.841 5 residues pruned to eliminate duplicates Z: 6 6.073 1.747 0.261 0.381 1.000 0.400 O 1.399 Z: 7 3.714 1.590 0.776 0.351 0.667 0.500 CB 0.946 Z: 8 5.311 1.735 0.299 0.509 0.714 0.429 CB 1.236 7 residues pruned to eliminate duplicates Z: 16 7.489 1.672 0.528 0.181 0.800 0.467 N 1.388 Z: 7 4.257 1.619 0.938 0.566 0.667 0.500 CB 0.779 Z: 11 4.597 1.698 0.135 0.209 0.900 0.700 CB 1.183 Z: 9 4.353 1.698 0.734 0.311 0.500 0.375 CB 1.289 Z: 6 2.481 1.189 0.852 0.294 0.800 0.400 N 0.793 Z: 6 4.035 1.397 0.244 0.870 1.000 0.800 CB 0.758 Z: 8 7.485 1.901 0.271 0.375 0.857 0.714 CB 1.562 6 1.243 1.281 0.259 0.368 0.800 0.400 CB 0.496 ? Z: 6 4.100 1.670 0.682 0.379 0.800 0.400 CB 0.928 Z: 6 5.398 1.624 0.455 0.671 0.800 0.600 N 1.090 Z: 7 4.594 1.709 0.767 0.250 0.667 0.333 N 1.243 Z: 13 4.560 1.317 0.324 0.547 0.917 0.583 CB 0.787 6 1.384 1.263 0.075 0.304 1.000 0.400 CB 0.567 ? Z: 18 10.678 1.494 0.614 0.799 0.824 0.471 CB 1.004 6 1.526 1.460 -0.187 0.328 0.600 0.600 CB 1.158 ? Z: 6 2.576 1.865 -0.034 0.347 0.800 0.600 CB 0.945 Z: 6 3.536 1.673 0.603 0.299 0.600 0.400 O 1.230 Z: 10 3.378 1.517 0.467 0.173 0.556 0.222 O 1.352 Z: 7 3.023 1.153 1.317 0.246 0.667 0.500 N 0.928 Z: 7 4.906 1.237 0.699 0.622 0.833 0.500 O 1.019 Z: 7 4.762 1.365 0.440 0.667 0.833 0.667 O 1.018 Z: 6 4.093 1.779 0.108 0.370 0.800 0.600 O 1.333 6 residues pruned to eliminate duplicates Z: 9 4.227 1.639 0.102 0.429 0.750 0.500 CB 1.187 Z: 7 2.128 1.478 -0.064 0.240 0.833 0.333 CB 1.018 Z: 8 5.380 1.822 -0.082 0.483 1.000 0.429 CB 1.237 Z: 6 3.113 1.419 0.722 0.298 0.600 0.600 CB 1.190 Z: 7 5.134 1.755 0.561 0.248 0.667 0.500 CB 1.535 Z: 8 4.799 1.371 0.727 0.835 0.857 0.857 CB 0.669 7 residues pruned to eliminate duplicates Z: 9 4.041 1.456 0.321 0.251 1.000 0.250 CB 0.989 Z: 6 3.443 1.557 0.449 0.488 0.800 0.800 O 0.864 Z: 7 4.496 1.906 -0.017 0.355 0.833 0.500 CB 1.375 Z: 6 2.367 1.484 0.105 0.433 0.800 0.600 CB 0.865 6 1.903 1.385 0.687 0.290 0.800 0.600 CB 0.577 ? Z: 6 4.018 1.628 0.757 0.297 0.600 0.400 O 1.314 Z: 10 5.153 1.506 0.336 0.403 1.000 0.444 CB 0.945 Z: 8 3.333 1.643 0.252 0.480 0.714 0.429 CB 0.875 Z: 11 5.934 1.585 0.722 0.351 0.700 0.400 CB 1.154 Z: 6 5.633 1.770 0.679 0.300 0.800 0.600 CB 1.324 Z: 12 4.630 1.655 0.226 0.218 0.818 0.545 CB 1.172 8 residues pruned to eliminate duplicates Z: 8 5.208 1.873 0.113 0.394 0.714 0.429 CB 1.479 Z: 6 4.094 2.035 0.500 0.733 0.600 0.600 CB 0.811 Z: 14 3.942 1.495 0.542 0.296 0.615 0.385 CB 0.968 Z: 9 2.969 1.341 0.487 0.368 0.750 0.375 N 0.809 Z: 10 4.929 1.630 0.326 0.523 1.000 0.556 CB 0.743 Z: 11 4.586 1.378 0.708 0.346 0.700 0.400 O 1.041 Z: 7 2.783 1.697 -0.044 0.452 0.833 0.333 CB 0.883 7 residues pruned to eliminate duplicates Z: 9 3.676 1.687 0.111 0.521 0.625 0.250 CB 1.087 Z: 7 4.981 1.757 0.472 0.552 0.667 0.500 CB 1.120 Z: 9 3.773 1.597 0.573 0.257 0.625 0.500 N 1.122 Z: 9 3.874 1.480 0.192 0.352 0.875 0.375 N 1.042 Z: 6 2.741 1.241 0.856 0.372 0.600 0.400 O 1.017 6 residues pruned to eliminate duplicates Z: 7 7.678 1.751 0.689 0.830 0.667 0.333 CB 1.195 14 residues pruned to eliminate duplicates Z: 8 3.718 1.508 0.073 0.395 0.857 0.714 CB 1.132 Z: 6 2.675 1.346 0.348 0.432 0.800 0.600 CB 0.884 Z: 11 4.687 1.663 0.332 0.442 0.800 0.500 CB 0.888 Z: 6 4.645 1.469 0.614 0.702 0.800 0.600 CB 0.911 Z: 7 3.649 1.492 0.448 0.296 0.833 0.500 CB 1.039 Z: 7 2.484 1.166 0.453 0.354 0.833 0.667 CB 0.841 Z: 10 3.049 1.725 -0.244 0.363 1.000 0.333 CB 0.903 Z: 6 3.982 1.548 0.353 0.563 0.800 0.600 O 1.000 Z: 7 3.483 1.298 0.425 0.624 0.833 0.667 N 0.821 Z: 6 4.366 1.284 0.883 0.448 1.000 0.600 CB 0.852 Z: 6 3.393 1.354 0.234 0.489 1.000 0.800 O 0.919 Z: 7 3.679 1.616 -0.052 0.372 1.000 0.333 CB 1.125 7 residues pruned to eliminate duplicates Z: 8 3.941 1.398 0.449 0.511 0.714 0.286 CB 1.018 Z: 6 8.767 2.180 0.405 0.830 0.800 0.800 CB 1.203 Z: 6 5.223 2.048 0.416 0.616 0.800 0.600 CB 0.902 6 residues pruned to eliminate duplicates Z: 12 4.630 1.548 0.110 0.476 0.909 0.636 CB 0.916 Z: 7 5.341 1.377 0.690 0.602 0.833 0.333 CB 1.020 6 1.364 1.158 0.371 0.325 0.600 0.600 CB 0.776 ? Z: 7 2.225 1.382 0.548 0.250 0.500 0.500 CB 1.133 Z: 7 2.851 1.720 0.413 0.289 0.500 0.333 CB 1.213 7 residues pruned to eliminate duplicates Z: 9 8.804 1.550 0.909 0.697 0.750 0.500 N 1.172 7 residues pruned to eliminate duplicates Z: 8 2.633 1.293 0.351 0.263 0.857 0.571 N 0.872 Z: 7 2.144 1.316 0.549 0.296 0.500 0.333 O 1.078 Z: 7 3.432 1.396 0.096 0.537 0.833 0.667 CB 1.060 Z: 9 10.152 1.744 0.701 0.735 0.875 0.500 O 1.119 11 residues pruned to eliminate duplicates 6 1.727 1.527 0.342 0.271 0.600 0.400 CB 0.814 ? Z: 6 4.287 1.485 0.178 0.614 1.000 0.800 CB 0.984 Z: 6 3.810 1.467 0.319 0.390 0.800 0.600 CB 1.235 Z: 8 4.999 1.625 0.347 0.456 0.714 0.429 CB 1.264 12 residues pruned to eliminate duplicates Z: 6 2.559 1.364 0.102 0.300 0.800 0.200 N 1.190 Z: 6 4.771 1.586 0.401 0.615 0.800 0.400 CB 1.077 7 residues pruned to eliminate duplicates Z: 8 4.613 1.488 0.436 0.298 0.857 0.429 N 1.194 Z: 10 5.972 1.535 0.259 0.535 1.000 0.667 CB 0.995 8 residues pruned to eliminate duplicates Z: 13 5.056 1.594 0.355 0.262 0.750 0.417 CB 1.183 Z: 7 5.578 1.466 0.894 0.724 0.833 0.833 N 0.804 Z: 7 2.573 1.423 0.575 0.130 0.667 0.500 O 1.116 Z: 10 2.518 1.500 0.274 0.206 0.556 0.222 CB 1.120 6 1.500 1.203 0.562 0.592 0.800 0.600 CB 0.409 ? Z: 12 3.132 1.379 0.484 0.170 0.727 0.455 N 0.947 7 1.851 1.353 0.247 0.083 0.833 0.333 O 0.921 ? Z: 6 2.141 1.449 0.337 0.382 0.600 0.400 N 0.933 5 residues pruned to eliminate duplicates Z: 10 4.069 1.587 0.378 0.284 0.778 0.556 CB 1.017 Z: 8 6.007 1.451 1.449 0.700 0.571 0.286 CB 0.932 Z: 6 2.325 1.492 0.547 0.158 0.600 0.000 N 1.140 Z: 15 5.715 1.733 0.620 0.231 0.571 0.286 CB 1.302 23 residues pruned to eliminate duplicates Z: 6 4.946 1.483 0.156 0.634 1.000 0.800 CB 1.137 Using tripeptides from previous cycle as seeds Z: 9 9.620 1.759 0.434 0.657 0.875 0.375 O 1.332 Z: 6 3.033 1.424 0.641 0.422 0.600 0.400 N 1.049 Z: 6 5.357 1.784 0.096 0.798 1.000 0.600 CB 0.944 Z: 13 9.651 1.536 0.432 0.593 1.000 0.417 CB 1.159 11 residues pruned to eliminate duplicates Z: 7 7.286 1.916 0.148 0.682 1.000 0.500 CB 1.144 7 residues pruned to eliminate duplicates Z: 15 6.471 1.677 0.548 0.448 0.786 0.571 CB 0.895 13 residues pruned to eliminate duplicates Z: 9 6.889 1.490 0.703 0.698 0.875 0.625 CB 0.915 9 residues pruned to eliminate duplicates Z: 12 9.059 1.717 0.416 0.513 0.909 0.455 CB 1.220 12 residues pruned to eliminate duplicates Z: 9 13.495 1.895 0.304 0.884 1.000 0.875 CB 1.395 14 residues pruned to eliminate duplicates Z: 9 11.714 1.925 0.290 0.863 1.000 0.875 CB 1.224 9 residues pruned to eliminate duplicates Z: 9 10.600 1.864 0.337 0.878 1.000 0.750 CB 1.091 9 residues pruned to eliminate duplicates Z: 9 2.678 1.413 0.299 0.152 0.625 0.375 CA 1.266 9 residues pruned to eliminate duplicates Z: 7 6.695 1.998 0.404 0.336 0.667 0.000 N 1.748 9 residues pruned to eliminate duplicates Z: 6 2.528 1.873 -0.015 0.102 0.800 0.200 N 1.271 Z: 7 2.401 1.655 0.239 0.250 0.667 0.167 CB 0.956 6 residues pruned to eliminate duplicates Z: 7 9.127 1.856 0.724 0.387 0.833 0.667 N 1.576 7 residues pruned to eliminate duplicates Z: 10 7.007 1.933 0.283 0.321 0.889 0.667 CB 1.291 Z: 6 3.822 1.327 0.334 0.552 1.000 0.200 O 0.918 6 residues pruned to eliminate duplicates Z: 9 6.470 1.901 0.208 0.376 0.750 0.500 O 1.515 9 residues pruned to eliminate duplicates Z: 8 9.572 2.114 0.496 0.389 0.857 0.714 CB 1.502 19 residues pruned to eliminate duplicates Z: 6 6.834 1.657 0.280 0.527 1.000 0.600 N 1.403 6 residues pruned to eliminate duplicates Z: 6 6.442 1.869 0.252 0.538 1.000 0.800 CB 1.186 6 residues pruned to eliminate duplicates Z: 6 4.512 1.911 0.568 0.394 0.800 0.200 CB 0.941 6 residues pruned to eliminate duplicates Z: 7 2.699 1.540 0.792 0.314 0.500 0.167 N 0.981 11 residues pruned to eliminate duplicates Z: 10 2.927 1.392 0.466 0.381 0.667 0.444 CB 0.814 10 residues pruned to eliminate duplicates Z: 12 5.117 1.812 0.350 0.240 0.727 0.364 CB 1.171 12 residues pruned to eliminate duplicates Z: 7 4.687 1.875 -0.170 0.754 0.667 0.500 CB 1.470 Z: 8 10.830 1.965 0.356 0.732 1.000 0.714 CB 1.248 13 residues pruned to eliminate duplicates Z: 8 10.068 1.993 0.382 0.762 1.000 0.714 CB 1.095 15 residues pruned to eliminate duplicates Z: 7 8.418 2.003 0.954 0.769 0.667 0.333 CB 1.038 7 residues pruned to eliminate duplicates Z: 8 15.562 2.014 0.568 0.841 1.000 0.714 CB 1.389 8 residues pruned to eliminate duplicates Z: 7 16.191 2.157 0.487 0.850 1.000 0.833 CB 1.527 7 residues pruned to eliminate duplicates 7 1.552 1.535 0.782 0.532 0.833 0.500 CB 0.269 ? Z: 6 6.086 1.350 0.925 0.588 1.000 0.400 N 0.963 7 residues pruned to eliminate duplicates Z: 7 5.500 1.454 1.129 0.754 0.833 0.667 CB 0.695 7 residues pruned to eliminate duplicates 6 1.069 1.566 0.115 0.169 0.400 0.400 CB 1.023 ? Z: 8 2.742 1.363 0.422 0.329 0.714 0.286 CB 0.904 Z: 6 2.355 1.184 0.571 0.653 0.600 0.400 CB 0.818 Z: 11 7.894 1.793 0.420 0.680 0.800 0.700 CB 1.039 21 residues pruned to eliminate duplicates Z: 9 12.077 1.833 0.640 0.753 1.000 0.750 CB 1.134 10 residues pruned to eliminate duplicates Z: 9 8.647 1.927 0.564 0.721 0.750 0.375 CB 1.108 9 residues pruned to eliminate duplicates Z: 10 9.682 1.974 0.336 0.680 0.778 0.556 CB 1.333 18 residues pruned to eliminate duplicates Z: 9 12.414 1.900 0.826 0.775 0.875 0.750 CB 1.134 8 residues pruned to eliminate duplicates Z: 8 12.663 1.873 0.625 0.882 1.000 1.000 CB 1.138 8 residues pruned to eliminate duplicates Z: 9 10.717 2.030 0.524 0.807 1.000 0.750 CB 0.938 9 residues pruned to eliminate duplicates Z: 6 5.292 2.124 0.540 0.414 0.800 0.600 CB 0.989 Z: 7 8.615 1.983 0.476 0.832 0.833 0.500 CB 1.083 5 residues pruned to eliminate duplicates Z: 7 8.938 1.849 0.486 0.847 0.833 0.500 CB 1.183 6 residues pruned to eliminate duplicates Z: 7 7.709 1.860 0.284 0.856 0.833 0.667 CB 1.166 7 residues pruned to eliminate duplicates Z: 6 6.156 1.699 0.570 0.682 0.800 0.600 CB 1.091 6 residues pruned to eliminate duplicates Z: 7 11.643 1.956 0.626 0.727 1.000 0.333 CB 1.218 Z: 10 12.036 1.974 0.484 0.693 0.889 0.556 CB 1.291 7 residues pruned to eliminate duplicates Z: 10 8.278 2.004 0.368 0.680 0.778 0.333 CB 1.096 10 residues pruned to eliminate duplicates Z: 8 9.096 2.240 0.457 0.525 1.000 0.286 CB 1.028 8 residues pruned to eliminate duplicates Z: 9 14.740 2.001 0.697 0.619 1.000 0.500 CB 1.372 9 residues pruned to eliminate duplicates Z: 8 6.683 1.947 0.509 0.641 0.714 0.286 CB 1.055 8 residues pruned to eliminate duplicates Z: 10 11.414 2.025 0.913 0.504 0.778 0.444 CB 1.258 10 residues pruned to eliminate duplicates Z: 6 13.623 2.159 0.637 0.752 1.000 0.600 CB 1.377 6 residues pruned to eliminate duplicates Z: 9 5.613 1.769 0.179 0.381 0.750 0.500 CB 1.440 Z: 9 12.339 1.870 0.363 0.817 1.000 0.875 CB 1.299 17 residues pruned to eliminate duplicates Z: 6 4.465 1.801 0.202 0.881 1.000 1.000 CB 0.668 6 residues pruned to eliminate duplicates Z: 8 7.518 1.928 0.235 0.629 0.714 0.571 O 1.480 8 residues pruned to eliminate duplicates Z: 9 11.612 1.837 0.402 0.655 1.000 0.625 CB 1.380 9 residues pruned to eliminate duplicates Z: 9 10.276 1.914 0.440 0.667 0.875 0.500 CB 1.291 9 residues pruned to eliminate duplicates Z: 6 4.290 1.497 0.258 0.510 1.000 0.400 O 1.009 Z: 6 2.066 1.087 0.369 0.449 1.000 1.000 CB 0.654 Z: 6 6.319 1.535 0.254 0.652 1.000 0.600 CB 1.274 Z: 6 3.475 1.404 0.166 0.470 1.000 0.400 CB 0.978 5 residues pruned to eliminate duplicates Z: 6 4.486 1.424 0.473 0.365 1.000 0.400 N 1.106 7 residues pruned to eliminate duplicates Z: 10 6.506 1.644 0.321 0.562 0.778 0.667 N 1.209 Z: 6 2.620 1.303 0.402 0.571 0.600 0.600 N 0.998 6 residues pruned to eliminate duplicates Z: 14 10.379 1.831 0.401 0.484 0.846 0.231 N 1.348 20 residues pruned to eliminate duplicates Z: 10 13.375 1.754 0.532 0.706 1.000 0.444 N 1.376 9 residues pruned to eliminate duplicates Z: 9 12.950 1.882 0.738 0.746 1.000 0.375 N 1.123 9 residues pruned to eliminate duplicates Z: 11 6.854 1.691 0.708 0.449 0.700 0.500 N 1.130 11 residues pruned to eliminate duplicates Z: 10 5.205 1.734 0.576 0.381 0.667 0.333 N 1.081 10 residues pruned to eliminate duplicates Z: 9 8.043 1.824 0.465 0.523 0.875 0.250 N 1.188 9 residues pruned to eliminate duplicates Z: 17 10.068 1.741 0.438 0.533 0.938 0.562 CB 1.037 17 residues pruned to eliminate duplicates 226 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 10 D: 11 E: 13 F: 6 G: 7 H: 6 I: 8 J: 8 K: 6 L: 8 M: 10 N: 7 O: 9 P: 6 Q: 9 R: 15 S: 10 T: 9 U: 6 V: 6 W: 10 X: 9 Y: 10 Z: 13 CC for partial structure against native data = 12.38 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.435, Connect. = 0.566 for dens.mod. cycle 1 = 0.300, Contrast = 0.495, Connect. = 0.584 for dens.mod. cycle 2 = 0.300, Contrast = 0.541, Connect. = 0.625 for dens.mod. cycle 3 = 0.300, Contrast = 0.546, Connect. = 0.639 for dens.mod. cycle 4 = 0.300, Contrast = 0.549, Connect. = 0.649 for dens.mod. cycle 5 = 0.300, Contrast = 0.550, Connect. = 0.655 for dens.mod. cycle 6 = 0.300, Contrast = 0.550, Connect. = 0.661 for dens.mod. cycle 7 = 0.300, Contrast = 0.550, Connect. = 0.664 for dens.mod. cycle 8 = 0.300, Contrast = 0.550, Connect. = 0.667 for dens.mod. cycle 9 = 0.300, Contrast = 0.550, Connect. = 0.669 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2529 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 663 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.865 1.783 0.431 0.517 1.000 0.667 CB 0.923 B: 7 6.271 1.728 0.562 0.529 0.667 0.667 O 1.383 C: 6 8.070 2.088 0.296 0.579 0.800 0.600 CB 1.545 D: 7 4.180 1.807 0.302 0.546 0.667 0.500 CB 1.040 E: 6 4.388 1.454 0.491 0.542 0.800 0.400 O 1.086 5 residues pruned to eliminate duplicates F: 6 4.166 1.584 0.290 0.690 0.600 0.600 N 1.277 G: 7 6.879 1.808 0.438 0.378 0.833 0.333 CB 1.477 H: 7 3.915 1.839 0.500 0.270 0.667 0.667 CB 1.129 I: 7 3.199 1.788 0.348 0.249 0.667 0.500 CB 1.085 6 1.475 1.592 0.042 0.291 0.600 0.400 CB 0.837 ? J: 6 8.110 1.733 0.476 0.718 1.000 0.600 CB 1.164 K: 7 5.144 1.738 0.300 0.414 0.833 0.500 CB 1.221 L: 8 8.523 1.811 0.487 0.514 1.000 0.714 CB 1.180 M: 8 5.234 1.847 0.845 0.337 0.571 0.571 CB 1.214 N: 7 7.802 1.748 0.305 0.817 1.000 0.833 CB 1.060 O: 7 2.632 1.658 0.513 0.326 0.667 0.500 CB 0.778 P: 7 3.502 1.683 0.112 0.795 1.000 1.000 CB 0.590 Q: 7 5.244 1.642 0.163 0.471 0.833 0.667 N 1.385 R: 6 7.545 1.673 0.640 0.678 0.800 0.600 N 1.305 S: 9 4.778 1.619 0.696 0.331 0.750 0.375 CB 0.987 10 residues pruned to eliminate duplicates T: 7 3.258 1.710 0.328 0.367 0.667 0.500 CB 1.013 6 1.475 1.286 0.356 0.286 0.800 0.400 CB 0.602 ? U: 6 2.077 1.476 0.242 0.537 0.600 0.600 CB 0.814 6 residues pruned to eliminate duplicates V: 10 7.823 1.793 0.114 0.855 1.000 0.889 CB 0.963 W: 16 6.001 1.500 0.600 0.377 0.600 0.267 N 1.227 X: 10 11.749 2.029 0.561 0.759 0.889 0.556 CB 1.105 Y: 6 6.096 1.669 -0.068 0.781 1.000 0.600 O 1.369 Z: 14 4.032 1.513 0.219 0.374 0.692 0.538 CB 1.002 Z: 7 2.588 1.608 0.414 0.233 0.667 0.500 CB 0.951 4 residues pruned to eliminate duplicates Z: 7 8.036 1.817 0.773 0.787 0.667 0.667 O 1.188 6 residues pruned to eliminate duplicates Z: 6 7.110 1.655 0.574 0.641 0.800 0.600 N 1.338 Z: 7 6.095 1.867 0.521 0.361 0.833 0.500 N 1.221 7 residues pruned to eliminate duplicates Z: 8 6.746 1.798 0.301 0.791 0.857 0.571 CB 0.986 Z: 8 5.082 1.609 0.694 0.357 0.714 0.571 O 1.151 Z: 9 7.941 1.738 0.570 0.443 0.875 0.500 CB 1.247 9 residues pruned to eliminate duplicates Z: 7 5.120 1.627 0.346 0.328 1.000 0.333 CB 1.153 Z: 7 4.823 1.680 0.306 0.537 0.833 0.833 CB 1.039 8 residues pruned to eliminate duplicates Z: 6 4.373 1.731 0.657 0.283 0.600 0.600 CB 1.451 6 residues pruned to eliminate duplicates Z: 8 2.006 1.475 0.232 0.208 0.571 0.429 CB 1.031 Z: 10 5.732 1.519 0.395 0.683 0.778 0.667 CB 0.980 7 residues pruned to eliminate duplicates Z: 7 6.418 1.660 0.633 0.398 0.833 0.333 CB 1.291 Z: 6 4.462 1.435 0.562 0.873 1.000 1.000 CB 0.649 Z: 9 5.917 1.723 0.321 0.357 0.750 0.625 N 1.431 Z: 7 2.422 1.575 0.744 0.247 0.333 0.333 N 1.444 Z: 6 6.089 1.405 0.316 0.838 1.000 0.800 N 1.101 Z: 6 2.705 1.519 0.419 0.507 1.000 0.400 CB 0.558 Z: 9 10.454 1.777 0.573 0.706 1.000 0.375 CB 1.097 9 residues pruned to eliminate duplicates Z: 8 2.912 1.426 0.314 0.345 0.571 0.286 CB 1.217 6 1.502 1.446 -0.368 0.481 0.800 0.400 O 0.937 ? Z: 11 3.515 1.670 0.189 0.220 0.600 0.300 CB 1.297 9 residues pruned to eliminate duplicates Z: 7 5.653 1.661 0.414 0.560 0.833 0.667 CB 1.113 Z: 10 7.438 1.617 0.430 0.351 1.000 0.556 O 1.261 Z: 11 4.466 1.725 0.581 0.281 0.700 0.600 CB 0.947 11 residues pruned to eliminate duplicates Z: 6 6.993 1.827 1.022 0.382 0.800 0.600 CB 1.200 Z: 9 4.707 1.672 0.610 0.297 0.625 0.500 CB 1.241 9 residues pruned to eliminate duplicates 6 1.163 1.324 0.089 0.489 0.800 0.600 N 0.456 ? Z: 8 6.960 1.707 0.583 0.610 0.857 0.714 O 1.024 6 residues pruned to eliminate duplicates Z: 6 3.696 1.649 0.107 0.518 0.800 0.400 CB 1.111 Z: 7 2.945 1.744 0.266 0.382 0.500 0.167 N 1.234 6 residues pruned to eliminate duplicates Z: 8 2.697 1.395 0.390 0.398 0.571 0.571 N 1.025 Z: 6 2.093 1.604 -0.067 0.460 0.800 0.600 N 0.814 Z: 6 4.362 1.661 0.354 0.546 0.800 0.600 N 1.037 6 residues pruned to eliminate duplicates Z: 9 5.500 1.425 1.041 0.366 0.625 0.375 CB 1.235 Z: 10 6.749 1.583 0.505 0.767 0.889 0.556 CB 0.838 8 residues pruned to eliminate duplicates Z: 13 5.699 1.521 0.265 0.473 0.833 0.500 CB 1.055 Z: 12 5.776 1.648 0.578 0.209 0.636 0.364 CB 1.484 Z: 7 2.656 1.658 0.130 0.728 0.833 0.833 CB 0.566 Z: 8 8.324 1.831 0.565 0.654 1.000 0.571 CB 0.951 8 residues pruned to eliminate duplicates Z: 13 5.917 1.770 0.120 0.404 0.833 0.583 CB 1.143 9 residues pruned to eliminate duplicates Z: 16 4.272 1.640 0.309 0.132 0.600 0.200 CB 1.355 Z: 7 4.022 1.407 1.174 0.248 0.667 0.667 O 1.076 Z: 6 2.541 1.733 -0.131 0.391 0.800 0.800 CB 1.058 Z: 6 9.218 1.840 0.758 0.497 1.000 0.400 CB 1.278 Z: 11 3.467 1.466 0.351 0.421 0.600 0.600 CB 1.001 10 residues pruned to eliminate duplicates Z: 9 4.207 1.774 0.130 0.266 0.875 0.250 CB 1.107 9 residues pruned to eliminate duplicates Z: 6 6.378 1.710 0.665 0.735 0.800 0.400 CB 1.014 6 residues pruned to eliminate duplicates Z: 6 6.574 1.776 0.308 0.528 1.000 0.400 O 1.231 Z: 11 3.181 1.468 0.252 0.296 0.800 0.500 CB 0.859 Z: 11 6.309 1.626 0.527 0.537 0.700 0.600 CB 1.107 Z: 8 7.712 1.738 0.840 0.583 0.714 0.429 CB 1.178 Z: 6 3.953 1.439 0.196 0.822 1.000 0.600 N 0.777 Z: 8 2.101 1.443 0.129 0.354 0.571 0.571 CB 0.998 Z: 11 3.361 1.556 0.687 0.165 0.600 0.400 CB 1.015 Z: 12 4.126 1.671 0.179 0.207 0.727 0.091 CB 1.227 Z: 7 4.732 1.724 0.101 0.347 1.000 0.667 CB 1.202 8 residues pruned to eliminate duplicates Z: 7 2.919 1.542 0.210 0.298 0.667 0.667 CB 1.200 Z: 10 5.631 1.343 0.287 0.548 1.000 0.778 N 1.037 9 residues pruned to eliminate duplicates Z: 10 2.807 1.504 0.125 0.262 0.667 0.333 CB 1.088 10 residues pruned to eliminate duplicates Z: 6 3.638 1.462 0.617 0.362 0.800 0.600 CB 0.998 Z: 9 3.521 1.623 0.501 0.228 0.625 0.250 CB 1.123 Z: 6 5.280 1.384 1.108 0.613 0.800 0.800 O 0.909 7 2.000 1.272 0.310 0.335 0.667 0.500 CB 0.880 ? Z: 11 5.440 1.564 0.507 0.437 0.900 0.500 CB 0.865 11 residues pruned to eliminate duplicates Z: 6 6.763 1.549 0.859 0.849 1.000 1.000 CB 0.778 Z: 7 2.622 1.577 0.326 0.504 0.500 0.500 CB 1.020 Z: 7 6.162 1.742 0.126 0.808 1.000 0.500 CB 0.980 6 1.499 1.314 -0.396 0.347 1.000 0.600 CB 0.996 ? Z: 12 9.036 1.680 0.904 0.495 0.727 0.182 CB 1.177 6 0.876 1.619 0.215 0.286 0.600 0.600 CB 0.422 ? Z: 6 3.485 1.793 0.178 0.356 0.600 0.400 N 1.437 Z: 7 4.024 1.598 0.172 0.559 0.833 0.500 CB 0.993 6 0.753 1.322 0.183 0.298 0.800 0.600 CB 0.337 ? Z: 7 6.184 1.494 0.967 0.619 0.833 0.500 CB 0.921 Z: 7 2.575 1.528 0.394 0.137 0.667 0.500 CB 1.162 Z: 10 7.168 1.448 0.589 0.584 0.778 0.444 CB 1.232 13 residues pruned to eliminate duplicates Z: 7 4.589 1.426 0.442 0.398 0.833 0.500 CB 1.217 Z: 7 4.536 1.644 -0.035 0.778 0.833 0.833 CB 1.096 7 residues pruned to eliminate duplicates Z: 6 3.569 1.497 0.597 0.435 0.800 0.400 CB 0.893 Z: 8 3.686 1.521 0.305 0.308 0.857 0.143 CB 1.014 Z: 12 2.545 1.329 0.347 0.267 0.636 0.273 N 0.879 Z: 6 2.686 1.800 0.010 0.837 1.000 1.000 CB 0.494 Z: 8 4.540 1.529 0.529 0.308 0.857 0.429 N 1.059 Z: 9 4.628 1.469 0.230 0.581 0.750 0.625 CB 1.118 8 residues pruned to eliminate duplicates 8 1.640 1.456 0.294 0.308 0.571 0.429 CB 0.712 ? Z: 9 2.533 1.577 -0.053 0.194 0.750 0.375 CB 1.152 Z: 8 9.319 1.641 0.480 0.599 1.000 0.714 O 1.319 Z: 11 4.919 1.776 0.260 0.325 0.700 0.500 CB 1.204 Z: 6 2.276 1.341 0.028 0.571 0.800 0.600 CB 0.862 Z: 6 2.590 1.372 0.220 0.513 0.800 0.400 CB 0.854 Z: 12 4.264 1.560 0.411 0.333 0.818 0.364 CB 0.857 Z: 6 2.882 1.141 0.482 0.744 1.000 1.000 CB 0.613 Z: 9 3.187 1.595 0.272 0.209 0.625 0.375 CB 1.253 9 residues pruned to eliminate duplicates 6 0.924 0.956 0.341 0.472 0.600 0.600 N 0.553 ? Z: 10 4.238 1.519 0.720 0.201 0.778 0.444 CB 0.992 Z: 7 2.188 1.104 0.493 0.382 0.667 0.667 O 0.922 Z: 6 2.769 1.573 0.778 0.189 0.600 0.600 CB 1.072 Z: 8 7.190 1.520 0.606 0.484 0.857 0.429 O 1.320 6 1.538 1.125 0.446 0.297 0.600 0.400 N 0.884 ? Z: 8 6.656 1.402 0.526 0.816 0.857 0.857 O 1.042 7 1.699 1.432 -0.001 0.472 0.833 0.500 CB 0.599 ? Z: 8 3.467 1.549 0.249 0.417 0.571 0.286 N 1.293 Z: 6 2.619 1.224 0.471 0.685 0.800 0.400 N 0.686 Z: 11 4.380 1.323 0.398 0.416 0.800 0.300 CB 1.022 Z: 6 2.068 1.567 0.292 0.211 0.600 0.400 C 1.071 Z: 9 3.713 1.782 0.573 0.281 0.750 0.625 CB 0.799 Z: 10 4.459 1.537 0.334 0.437 0.778 0.444 CB 0.994 7 1.805 1.266 0.337 0.250 0.667 0.333 O 0.871 ? Z: 6 5.832 1.296 0.683 0.764 0.800 0.600 CB 1.182 Z: 6 3.492 1.720 0.193 0.547 0.800 0.600 O 0.909 Z: 12 5.308 1.529 0.622 0.405 0.727 0.273 CB 0.980 Z: 7 2.592 1.107 0.238 0.503 0.833 0.667 N 0.924 6 1.790 1.068 0.695 0.287 0.600 0.400 N 0.936 ? 7 1.547 1.424 0.147 0.100 0.667 0.667 CB 0.967 ? Using tripeptides from previous cycle as seeds Z: 7 3.480 1.667 0.060 0.264 0.833 0.500 O 1.263 Z: 6 9.283 2.149 0.472 0.668 0.800 0.400 CB 1.404 7 residues pruned to eliminate duplicates Z: 7 9.022 2.040 0.420 0.718 0.667 0.667 CB 1.565 7 residues pruned to eliminate duplicates Z: 7 10.050 2.104 0.236 0.769 0.833 0.667 CB 1.491 7 residues pruned to eliminate duplicates Z: 8 7.759 1.999 0.296 0.582 0.857 0.571 CB 1.221 8 residues pruned to eliminate duplicates Z: 8 12.646 1.792 0.770 0.864 1.000 0.714 CB 1.105 8 residues pruned to eliminate duplicates 6 1.642 1.836 -0.059 0.156 0.600 0.200 CB 1.080 ? Z: 6 4.418 1.436 0.458 0.422 1.000 0.800 CB 1.024 Z: 8 5.967 1.816 0.505 0.428 0.714 0.429 CB 1.245 Z: 6 4.982 1.658 0.552 0.321 0.800 0.000 N 1.318 6 residues pruned to eliminate duplicates Z: 13 7.294 1.713 0.409 0.394 0.833 0.167 CB 1.172 24 residues pruned to eliminate duplicates Z: 6 5.312 1.902 0.361 0.323 1.000 0.600 CB 1.115 6 residues pruned to eliminate duplicates Z: 7 7.484 1.694 0.597 0.477 0.833 0.333 O 1.387 7 residues pruned to eliminate duplicates Z: 9 5.995 1.670 0.142 0.541 0.875 0.375 CB 1.220 Z: 9 5.276 1.796 0.227 0.498 0.750 0.375 CB 1.132 9 residues pruned to eliminate duplicates Z: 6 3.813 1.717 -0.235 0.790 1.000 0.800 CB 1.006 6 residues pruned to eliminate duplicates Z: 9 3.436 1.870 0.103 0.374 0.875 0.625 CB 0.770 7 residues pruned to eliminate duplicates Z: 13 6.272 1.626 0.301 0.603 0.833 0.417 CB 0.931 11 residues pruned to eliminate duplicates Z: 6 3.390 1.574 0.249 0.732 1.000 0.600 CB 0.626 6 residues pruned to eliminate duplicates Z: 10 6.321 1.563 0.624 0.448 0.778 0.444 N 1.126 11 residues pruned to eliminate duplicates Z: 8 3.685 1.627 0.085 0.642 0.857 0.571 CB 0.806 8 residues pruned to eliminate duplicates Z: 6 2.171 1.410 0.261 0.438 0.800 0.200 N 0.728 6 residues pruned to eliminate duplicates Z: 7 5.165 1.527 0.828 0.237 0.833 0.333 N 1.230 Z: 7 10.347 1.793 0.756 0.539 1.000 0.333 CB 1.292 7 residues pruned to eliminate duplicates Z: 7 5.508 1.460 0.636 0.534 1.000 0.833 CB 0.910 7 residues pruned to eliminate duplicates Z: 8 4.599 1.682 0.280 0.349 0.857 0.571 CB 1.109 9 residues pruned to eliminate duplicates Z: 6 4.091 1.519 0.292 0.229 1.000 0.800 O 1.280 6 residues pruned to eliminate duplicates Z: 16 5.454 1.806 -0.087 0.330 0.800 0.533 CB 1.287 10 residues pruned to eliminate duplicates Z: 6 2.763 1.400 -0.183 0.533 1.000 0.600 CB 1.047 6 residues pruned to eliminate duplicates Z: 11 6.026 1.822 0.184 0.443 0.800 0.600 CB 1.171 11 residues pruned to eliminate duplicates Z: 7 5.362 1.781 0.222 0.461 0.833 0.500 CB 1.257 7 residues pruned to eliminate duplicates Z: 19 5.481 1.620 0.388 0.247 0.667 0.222 CB 1.153 15 residues pruned to eliminate duplicates Z: 8 3.633 1.074 0.454 0.618 1.000 0.429 N 0.786 Z: 6 3.809 1.307 0.609 0.701 0.800 0.800 O 0.843 6 residues pruned to eliminate duplicates Z: 8 3.165 1.789 0.081 0.350 0.571 0.000 CB 1.274 Z: 6 2.853 1.510 0.253 0.350 0.800 0.800 O 0.992 14 residues pruned to eliminate duplicates Z: 6 10.008 1.867 0.311 0.686 1.000 0.200 N 1.542 Z: 6 11.125 1.839 0.509 0.788 1.000 0.600 N 1.393 6 residues pruned to eliminate duplicates Z: 7 6.721 1.633 0.353 0.759 0.833 0.500 CB 1.184 7 residues pruned to eliminate duplicates Z: 6 9.791 1.834 0.309 0.803 1.000 0.600 CB 1.400 6 residues pruned to eliminate duplicates Z: 9 10.123 1.851 0.156 0.783 0.875 0.750 CB 1.490 9 residues pruned to eliminate duplicates Z: 9 12.268 1.607 0.603 0.823 1.000 0.500 N 1.273 9 residues pruned to eliminate duplicates Z: 12 7.340 1.594 0.312 0.509 0.818 0.545 CB 1.281 12 residues pruned to eliminate duplicates Z: 10 6.127 1.766 0.316 0.544 0.778 0.556 CB 1.082 10 residues pruned to eliminate duplicates Z: 15 11.302 1.638 0.491 0.644 0.929 0.500 N 1.165 12 residues pruned to eliminate duplicates Z: 6 3.364 1.495 0.487 0.795 1.000 0.400 CB 0.522 6 residues pruned to eliminate duplicates Z: 7 2.780 1.793 0.474 0.305 0.500 0.333 CB 1.068 7 residues pruned to eliminate duplicates Z: 10 2.392 1.671 0.181 0.078 0.667 0.333 N 1.048 Z: 7 2.175 1.713 0.198 0.259 0.667 0.167 CB 0.856 5 residues pruned to eliminate duplicates Z: 6 6.638 1.692 0.868 0.281 0.800 0.600 N 1.503 12 residues pruned to eliminate duplicates Z: 7 7.300 1.647 0.752 0.391 1.000 0.500 O 1.160 10 residues pruned to eliminate duplicates Z: 12 6.154 1.770 0.419 0.208 0.727 0.273 CB 1.435 15 residues pruned to eliminate duplicates Z: 6 10.176 2.117 0.506 0.447 1.000 0.600 CB 1.507 7 residues pruned to eliminate duplicates Z: 6 8.236 2.135 0.199 0.632 1.000 0.400 CB 1.271 6 residues pruned to eliminate duplicates Z: 9 7.713 1.952 0.246 0.295 1.000 0.375 CB 1.411 5 residues pruned to eliminate duplicates Z: 6 6.179 1.768 0.207 0.490 1.000 0.200 CB 1.307 6 residues pruned to eliminate duplicates Z: 11 4.357 1.715 0.180 0.305 0.800 0.200 CB 1.057 11 residues pruned to eliminate duplicates Z: 11 3.360 1.641 0.112 0.177 0.800 0.100 N 1.074 11 residues pruned to eliminate duplicates Z: 10 2.325 1.797 0.349 0.225 0.333 0.222 N 1.322 10 residues pruned to eliminate duplicates Z: 8 9.949 1.961 0.485 0.721 0.857 0.714 CB 1.234 Z: 7 6.924 1.919 0.024 0.751 1.000 0.500 CB 1.149 15 residues pruned to eliminate duplicates Z: 6 8.418 1.922 0.425 0.681 1.000 0.400 O 1.164 6 residues pruned to eliminate duplicates Z: 8 10.354 1.932 0.539 0.608 0.857 0.286 CB 1.385 7 residues pruned to eliminate duplicates Z: 9 6.337 1.788 1.064 0.473 0.625 0.500 CB 0.999 9 residues pruned to eliminate duplicates Z: 8 15.627 1.970 0.744 0.791 0.857 0.714 CB 1.553 8 residues pruned to eliminate duplicates Z: 8 16.696 1.980 0.654 0.774 1.000 0.714 CB 1.512 9 residues pruned to eliminate duplicates Z: 6 6.241 1.404 0.563 0.762 1.000 0.600 CB 1.008 Z: 6 5.638 1.558 0.808 0.725 0.800 0.400 CB 0.913 6 residues pruned to eliminate duplicates Z: 9 10.872 1.577 0.874 0.801 1.000 0.625 CB 1.000 6 residues pruned to eliminate duplicates Z: 6 3.775 1.595 0.473 0.608 0.600 0.400 CB 1.081 Z: 7 2.362 1.390 0.044 0.603 0.667 0.500 O 0.904 7 residues pruned to eliminate duplicates Z: 8 3.399 1.529 0.530 0.429 0.571 0.286 CB 1.034 7 residues pruned to eliminate duplicates Z: 8 5.350 1.598 0.102 0.688 0.857 0.429 CB 1.128 8 residues pruned to eliminate duplicates Z: 10 5.900 1.709 0.409 0.459 0.778 0.444 CB 1.094 12 residues pruned to eliminate duplicates Z: 10 9.724 1.856 0.185 0.784 0.889 0.889 CB 1.291 10 residues pruned to eliminate duplicates Z: 9 11.029 1.924 0.410 0.792 1.000 0.750 CB 1.113 10 residues pruned to eliminate duplicates Z: 8 9.496 1.869 0.541 0.718 0.857 0.571 CB 1.193 8 residues pruned to eliminate duplicates Z: 9 10.459 1.933 0.477 0.712 0.875 0.750 CB 1.222 9 residues pruned to eliminate duplicates Z: 9 8.945 1.836 0.512 0.761 0.875 0.625 CB 1.033 9 residues pruned to eliminate duplicates Z: 6 2.433 1.554 0.357 0.251 0.600 0.200 CB 1.145 3 residues pruned to eliminate duplicates Z: 8 3.382 1.767 0.174 0.410 0.571 0.286 CB 1.185 Z: 9 9.689 1.713 0.433 0.866 1.000 1.000 CB 1.022 6 residues pruned to eliminate duplicates Z: 7 6.284 1.783 0.176 0.856 0.833 0.833 CB 1.083 7 residues pruned to eliminate duplicates Z: 8 11.053 1.824 0.523 0.750 1.000 0.429 N 1.203 11 residues pruned to eliminate duplicates Z: 9 9.622 1.697 0.755 0.827 0.875 0.500 CB 0.984 8 residues pruned to eliminate duplicates Z: 9 11.751 1.621 0.561 0.895 1.000 0.750 CB 1.177 9 residues pruned to eliminate duplicates Z: 9 8.033 2.215 0.176 0.588 0.625 0.500 CB 1.603 9 residues pruned to eliminate duplicates Z: 10 13.496 2.155 0.333 0.749 0.889 0.778 CB 1.410 10 residues pruned to eliminate duplicates Z: 10 9.028 2.036 0.225 0.587 0.889 0.556 CB 1.249 10 residues pruned to eliminate duplicates Z: 11 11.638 2.072 0.457 0.473 1.000 0.600 CB 1.253 11 residues pruned to eliminate duplicates Z: 11 8.771 2.011 0.608 0.562 0.800 0.400 CB 1.010 11 residues pruned to eliminate duplicates Z: 10 9.408 2.029 0.294 0.677 0.889 0.444 CB 1.142 10 residues pruned to eliminate duplicates Z: 11 8.946 2.018 0.260 0.738 0.900 0.700 CB 0.999 11 residues pruned to eliminate duplicates Z: 7 8.907 2.163 0.479 0.689 0.833 0.667 CB 1.148 7 residues pruned to eliminate duplicates Z: 10 3.722 1.658 0.332 0.280 0.778 0.556 CB 0.926 Z: 11 8.267 1.739 0.412 0.540 0.800 0.700 N 1.279 3 residues pruned to eliminate duplicates Z: 9 7.283 1.775 0.292 0.621 0.750 0.625 N 1.335 9 residues pruned to eliminate duplicates Z: 9 12.003 1.746 0.691 0.662 0.875 0.625 N 1.414 9 residues pruned to eliminate duplicates Z: 9 10.745 1.776 0.494 0.731 1.000 0.625 N 1.163 8 residues pruned to eliminate duplicates Z: 7 12.571 1.956 0.631 0.738 1.000 0.500 N 1.300 7 residues pruned to eliminate duplicates Z: 10 10.040 1.711 0.388 0.571 1.000 0.333 O 1.315 10 residues pruned to eliminate duplicates Z: 13 9.541 1.742 0.539 0.501 0.833 0.500 CB 1.231 13 residues pruned to eliminate duplicates Z: 16 6.038 1.592 0.600 0.376 0.600 0.200 CB 1.165 15 residues pruned to eliminate duplicates Z: 6 10.818 1.845 0.848 0.635 0.800 0.600 N 1.562 7 residues pruned to eliminate duplicates 250 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 12 D: 8 E: 6 F: 6 G: 11 H: 7 I: 12 J: 12 K: 7 L: 8 M: 6 N: 15 O: 17 P: 10 Q: 8 R: 9 S: 7 T: 7 U: 9 V: 10 W: 19 X: 20 Y: 10 CC for partial structure against native data = 15.38 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.434, Connect. = 0.571 for dens.mod. cycle 1 = 0.300, Contrast = 0.497, Connect. = 0.591 for dens.mod. cycle 2 = 0.300, Contrast = 0.545, Connect. = 0.632 for dens.mod. cycle 3 = 0.300, Contrast = 0.549, Connect. = 0.643 for dens.mod. cycle 4 = 0.300, Contrast = 0.551, Connect. = 0.651 for dens.mod. cycle 5 = 0.300, Contrast = 0.552, Connect. = 0.657 for dens.mod. cycle 6 = 0.300, Contrast = 0.553, Connect. = 0.662 for dens.mod. cycle 7 = 0.300, Contrast = 0.553, Connect. = 0.664 for dens.mod. cycle 8 = 0.300, Contrast = 0.553, Connect. = 0.668 for dens.mod. cycle 9 = 0.300, Contrast = 0.553, Connect. = 0.670 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2523 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 628 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 2.319 1.906 0.269 0.344 0.333 0.333 CB 1.390 B: 6 8.191 2.095 0.279 0.701 0.800 0.600 O 1.423 C: 9 6.833 1.823 0.687 0.282 0.625 0.500 CB 1.606 D: 11 8.468 1.821 0.520 0.456 0.800 0.400 CB 1.265 7 residues pruned to eliminate duplicates E: 6 4.028 1.862 0.528 0.460 0.600 0.400 CB 1.100 F: 6 4.520 1.925 0.402 0.437 1.000 0.600 CB 0.800 G: 8 2.487 1.576 0.264 0.188 0.571 0.286 CB 1.201 H: 7 3.932 1.539 0.242 0.411 0.667 0.667 CA 1.383 I: 13 4.403 1.505 0.737 0.231 0.583 0.333 CB 1.141 J: 6 4.790 1.863 0.566 0.313 0.600 0.400 CB 1.504 K: 7 4.673 1.848 0.514 0.467 0.500 0.500 O 1.410 L: 6 2.359 1.622 0.068 0.301 0.600 0.600 N 1.267 M: 7 4.291 1.671 0.064 0.477 0.833 0.500 O 1.211 N: 6 5.891 1.855 0.249 0.380 0.800 0.400 O 1.614 O: 7 6.035 1.732 0.633 0.507 0.667 0.500 CB 1.298 7 residues pruned to eliminate duplicates P: 6 3.700 1.411 0.453 0.725 0.600 0.600 N 1.098 Q: 6 6.641 1.525 0.420 0.603 1.000 0.600 C 1.243 R: 7 3.391 1.681 0.579 0.512 0.667 0.667 CB 0.773 7 residues pruned to eliminate duplicates S: 12 5.509 1.579 0.354 0.351 0.727 0.364 O 1.256 T: 6 5.615 1.640 0.668 0.781 0.800 0.600 CB 0.895 U: 10 6.182 1.822 -0.019 0.559 0.778 0.667 CB 1.400 V: 7 3.743 1.764 0.126 0.311 0.667 0.500 CB 1.422 W: 11 6.255 1.649 0.274 0.739 0.800 0.500 CB 0.950 X: 9 4.832 1.685 0.453 0.349 0.625 0.375 N 1.314 Y: 6 5.411 1.634 0.438 0.441 1.000 0.800 N 1.095 Z: 9 3.232 1.423 0.042 0.461 0.750 0.625 CB 1.070 Z: 6 5.074 1.702 0.260 0.654 0.800 0.600 N 1.147 Z: 7 4.561 1.721 0.148 0.599 0.833 0.667 CB 1.029 Z: 6 2.662 1.795 -0.218 0.547 1.000 0.600 CB 0.811 Z: 11 5.155 1.795 0.344 0.352 0.600 0.400 CB 1.322 Z: 10 3.810 1.541 0.138 0.510 0.778 0.333 CB 0.923 Z: 7 3.671 1.407 0.575 0.376 0.667 0.500 N 1.157 Z: 6 6.752 2.006 0.294 0.590 0.800 0.600 CB 1.334 Z: 6 3.181 1.394 0.612 0.285 0.800 0.800 CB 1.007 6 1.216 1.417 -0.379 0.164 0.800 0.400 C 1.163 ? Z: 7 2.159 1.424 0.059 0.346 0.833 0.667 N 0.829 Z: 7 4.942 1.806 0.316 0.320 0.667 0.667 O 1.553 Z: 7 8.826 1.892 0.475 0.798 1.000 1.000 CB 0.995 Z: 9 4.380 1.431 0.383 0.478 0.875 0.500 CB 0.914 Z: 10 8.662 1.720 0.554 0.387 1.000 0.444 CB 1.218 Z: 7 2.078 1.570 0.187 0.249 0.500 0.500 CB 1.215 Z: 8 5.751 1.750 -0.180 0.655 1.000 0.571 CB 1.312 10 residues pruned to eliminate duplicates Z: 6 3.914 1.843 0.185 0.431 0.800 0.400 CB 1.076 Z: 9 11.329 1.832 0.459 0.790 0.750 0.750 CB 1.549 Z: 7 5.565 1.576 0.527 0.838 0.833 0.333 CB 0.846 Z: 7 2.998 1.710 -0.063 0.531 0.833 0.667 CB 0.889 Z: 7 5.056 1.525 0.147 0.858 1.000 1.000 CB 0.869 Z: 7 4.270 1.366 0.347 0.481 1.000 0.667 CB 0.965 Z: 11 3.722 1.546 0.117 0.220 0.800 0.300 CB 1.184 Z: 6 2.986 1.135 0.892 0.776 0.600 0.600 N 0.813 Z: 10 10.121 1.704 0.422 0.780 0.889 0.667 N 1.224 Z: 7 4.052 1.799 0.111 0.517 0.833 0.667 CB 0.976 6 1.510 1.258 0.337 0.206 0.800 0.200 N 0.711 ? 6 0.919 1.591 -0.015 0.257 0.800 0.400 CB 0.434 ? Z: 6 8.287 1.605 0.613 0.571 1.000 0.800 N 1.337 Z: 7 2.553 1.492 0.331 0.538 0.500 0.500 CB 1.011 Z: 7 6.084 1.636 0.716 0.604 0.833 0.500 CB 0.962 Z: 7 6.346 1.396 0.561 0.813 1.000 1.000 CB 0.906 Z: 8 3.206 1.632 0.288 0.195 0.857 0.429 O 0.968 Z: 9 2.945 1.786 0.166 0.227 0.625 0.375 CB 1.101 9 residues pruned to eliminate duplicates Z: 6 3.827 1.711 0.307 0.290 0.800 0.600 CB 1.211 5 residues pruned to eliminate duplicates Z: 8 6.652 1.641 0.042 0.801 1.000 0.857 CB 1.131 6 residues pruned to eliminate duplicates Z: 6 6.073 1.555 0.342 0.572 1.000 0.400 CB 1.214 Z: 6 3.309 1.623 0.207 0.569 0.800 0.800 CB 0.884 Z: 6 2.109 1.682 0.759 0.401 0.600 0.400 CB 0.590 Z: 8 8.411 2.075 0.236 0.704 0.857 0.429 CB 1.201 Z: 6 2.500 1.418 -0.009 0.497 0.800 0.600 CB 0.998 Z: 6 3.328 1.405 0.622 0.298 0.800 0.400 CB 1.023 Z: 10 10.041 1.527 0.835 0.760 0.889 0.556 O 1.067 Z: 6 8.353 1.549 0.872 0.827 1.000 0.800 N 0.971 Z: 9 3.850 1.429 0.721 0.186 0.875 0.375 CB 0.923 Z: 8 5.804 1.666 0.240 0.445 0.857 0.571 CB 1.312 Z: 6 8.151 1.799 0.182 0.720 1.000 0.800 CB 1.406 Z: 7 4.592 1.664 0.298 0.628 0.667 0.500 CB 1.154 Z: 6 4.486 1.526 0.503 0.386 1.000 0.600 O 0.988 Z: 10 8.102 1.720 0.473 0.603 0.778 0.556 CB 1.243 8 residues pruned to eliminate duplicates Z: 7 4.486 1.170 0.525 0.732 1.000 0.833 N 0.833 Z: 6 2.774 1.234 0.384 0.452 0.800 0.400 N 0.954 7 1.641 1.322 0.084 0.162 1.000 0.167 CB 0.706 ? 7 1.320 1.683 0.332 0.083 0.500 0.500 CB 0.824 ? Z: 6 4.034 1.393 1.104 0.636 0.800 0.600 N 0.677 Z: 8 4.784 1.373 0.266 0.696 0.857 0.429 CB 1.014 Z: 7 3.371 1.471 -0.091 0.464 1.000 0.500 O 1.068 Z: 11 3.745 1.604 0.713 0.238 0.500 0.500 O 1.167 Z: 8 4.634 1.543 0.607 0.414 0.714 0.571 N 1.082 7 residues pruned to eliminate duplicates Z: 9 3.633 1.586 0.206 0.484 0.750 0.375 CB 0.910 Z: 8 2.109 1.668 0.245 0.214 0.429 0.286 N 1.253 Z: 12 3.258 1.669 0.621 0.257 0.545 0.455 CB 0.879 Z: 6 3.302 1.340 0.674 0.462 0.800 0.800 N 0.855 Z: 14 4.305 1.436 0.417 0.154 0.692 0.462 N 1.295 6 1.937 1.429 -0.093 0.372 0.800 0.800 CB 0.958 ? Z: 8 5.207 1.923 0.478 0.336 0.571 0.286 CB 1.449 8 residues pruned to eliminate duplicates Z: 7 2.512 1.671 0.363 0.412 0.667 0.333 CB 0.741 Z: 7 3.667 1.386 0.502 0.248 0.833 0.500 N 1.154 Z: 14 7.056 1.643 0.131 0.471 0.846 0.385 CB 1.282 Z: 15 3.281 1.527 0.235 0.173 0.571 0.286 CB 1.210 Z: 7 4.346 1.980 0.719 0.294 0.500 0.500 CB 1.314 Z: 7 3.477 1.506 0.361 0.374 0.833 0.833 CB 0.951 Z: 6 2.506 1.517 0.250 0.511 0.600 0.400 N 0.974 6 1.529 1.647 -0.041 0.165 0.600 0.400 CB 1.085 ? Z: 8 3.772 1.552 0.672 0.253 0.571 0.286 CB 1.278 Z: 8 5.333 1.684 0.234 0.549 0.857 0.571 CB 1.079 7 1.591 1.621 0.250 0.247 0.667 0.500 CB 0.643 ? Z: 8 4.629 1.702 -0.191 0.841 1.000 0.714 CB 0.948 8 residues pruned to eliminate duplicates Z: 7 3.093 1.420 0.956 0.509 0.500 0.333 CB 0.901 Z: 6 3.162 1.526 -0.057 0.284 1.000 0.400 CA 1.254 Z: 7 2.506 1.391 0.300 0.696 0.833 0.333 CB 0.568 Z: 6 3.287 1.559 0.476 0.414 0.600 0.400 CB 1.165 Z: 6 2.129 1.386 0.192 0.372 0.800 0.600 CB 0.826 6 1.403 1.518 0.094 0.284 0.400 0.400 CB 1.205 ? Z: 6 2.578 1.611 0.636 0.504 0.800 0.600 CB 0.544 Z: 6 3.728 1.521 0.390 0.375 0.800 0.400 C 1.126 Z: 6 2.175 1.281 0.399 0.320 0.800 0.200 N 0.827 6 1.950 1.259 0.094 0.311 0.800 0.400 O 0.975 ? Z: 13 4.961 1.697 0.522 0.252 0.667 0.167 N 1.107 Z: 9 5.961 1.652 0.644 0.738 0.750 0.500 CB 0.836 Z: 6 4.074 1.551 0.247 0.719 0.800 0.800 CB 0.966 Z: 6 3.996 1.625 0.436 0.437 0.800 0.600 CB 1.021 Z: 6 2.151 1.124 0.747 0.320 0.600 0.400 O 0.996 Z: 11 3.218 1.475 0.393 0.226 0.700 0.400 CB 0.974 Z: 6 4.909 1.832 0.376 0.441 0.600 0.400 CB 1.542 7 residues pruned to eliminate duplicates Z: 10 5.115 1.278 0.282 0.520 0.889 0.444 O 1.148 Z: 6 3.874 1.631 0.529 0.472 0.600 0.400 N 1.190 Z: 7 3.661 1.524 0.498 0.502 0.833 0.500 CB 0.784 Z: 7 2.357 1.606 0.396 0.306 0.500 0.500 CB 1.066 Z: 6 2.159 1.359 0.081 0.415 0.600 0.400 N 1.197 Z: 9 3.050 1.471 0.062 0.249 0.750 0.500 O 1.229 6 1.745 1.295 0.336 0.291 0.600 0.400 O 0.951 ? Z: 6 3.948 1.184 0.644 0.700 0.800 0.200 O 0.945 Z: 6 3.943 1.611 0.003 0.638 0.800 0.800 CB 1.199 Z: 7 3.793 1.424 0.497 0.249 0.833 0.333 N 1.163 Z: 8 5.839 1.660 0.761 0.194 1.000 0.429 N 1.089 8 residues pruned to eliminate duplicates Z: 15 4.881 1.607 0.180 0.385 0.786 0.429 N 0.989 15 residues pruned to eliminate duplicates Z: 6 3.194 1.292 0.025 0.676 1.000 0.600 C 0.917 Z: 6 7.987 1.793 0.832 0.836 0.800 0.400 CB 1.018 Z: 6 5.049 1.636 0.439 0.415 0.800 0.400 O 1.309 Z: 13 7.040 1.832 0.201 0.436 0.750 0.667 N 1.316 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.340 1.505 0.394 0.564 0.800 0.600 CB 0.586 Z: 8 5.760 1.404 0.701 0.571 0.857 0.429 CB 0.993 Z: 6 3.138 1.165 0.696 0.473 0.800 0.800 O 0.912 Z: 6 5.014 1.672 0.578 0.293 0.800 0.600 CB 1.340 Z: 7 6.087 1.458 0.395 0.502 1.000 0.833 CB 1.219 Z: 6 2.582 1.199 1.076 0.387 0.600 0.600 O 0.872 Z: 7 9.911 1.612 0.869 0.786 0.833 0.333 N 1.253 Z: 7 8.036 1.679 0.884 0.756 0.667 0.333 CB 1.239 7 residues pruned to eliminate duplicates Z: 7 10.165 1.926 0.697 0.530 0.833 0.333 N 1.479 Z: 9 8.562 1.824 0.709 0.702 0.625 0.500 CB 1.293 8 residues pruned to eliminate duplicates Z: 8 10.719 1.894 0.642 0.596 0.857 0.429 CB 1.386 23 residues pruned to eliminate duplicates Z: 6 3.881 1.649 1.049 0.229 0.600 0.200 O 1.174 Z: 10 6.039 1.772 0.576 0.540 0.667 0.444 CB 1.039 5 residues pruned to eliminate duplicates Z: 8 6.656 1.486 0.389 0.635 1.000 0.286 CB 1.074 8 residues pruned to eliminate duplicates Z: 10 7.808 1.822 0.542 0.439 1.000 0.333 CB 0.987 16 residues pruned to eliminate duplicates Z: 8 3.650 1.638 0.444 0.309 0.571 0.143 N 1.262 Z: 8 6.366 1.820 0.671 0.366 0.714 0.286 N 1.280 22 residues pruned to eliminate duplicates Z: 8 3.441 1.771 0.116 0.360 0.571 0.286 N 1.339 8 residues pruned to eliminate duplicates Z: 8 5.186 1.738 0.291 0.540 0.714 0.143 N 1.176 7 residues pruned to eliminate duplicates Z: 12 7.717 1.674 0.315 0.561 0.909 0.273 CB 1.096 8 residues pruned to eliminate duplicates Z: 8 4.988 1.689 0.199 0.764 1.000 0.429 CB 0.736 8 residues pruned to eliminate duplicates Z: 13 7.624 1.452 0.945 0.449 0.750 0.083 CB 1.095 10 residues pruned to eliminate duplicates Z: 11 7.550 1.544 0.416 0.554 0.800 0.200 CB 1.295 29 residues pruned to eliminate duplicates Z: 6 5.819 1.868 0.426 0.525 0.600 0.600 CB 1.589 Z: 6 4.682 1.677 0.515 0.457 0.600 0.400 O 1.435 5 residues pruned to eliminate duplicates Z: 8 4.033 1.460 0.523 0.614 0.714 0.429 CB 0.861 7 residues pruned to eliminate duplicates Z: 7 5.051 1.421 0.441 0.688 1.000 0.333 O 0.848 Z: 7 6.522 1.452 0.495 0.767 1.000 0.833 N 0.968 7 residues pruned to eliminate duplicates Z: 6 8.436 1.630 0.410 0.832 1.000 1.000 N 1.233 7 residues pruned to eliminate duplicates Z: 7 5.249 1.296 0.538 0.815 1.000 0.833 N 0.817 5 residues pruned to eliminate duplicates Z: 6 7.315 1.671 0.330 0.799 1.000 0.400 N 1.134 Z: 6 8.626 1.697 0.451 0.722 1.000 0.600 N 1.282 6 residues pruned to eliminate duplicates Z: 6 7.754 1.664 0.510 0.790 0.800 0.600 CB 1.338 6 residues pruned to eliminate duplicates Z: 7 4.441 1.816 0.313 0.303 0.667 0.333 O 1.420 7 residues pruned to eliminate duplicates Z: 10 3.991 1.772 0.145 0.263 0.667 0.222 CB 1.290 10 residues pruned to eliminate duplicates Z: 11 6.622 1.962 0.194 0.230 0.800 0.100 CB 1.532 9 residues pruned to eliminate duplicates Z: 12 8.368 1.670 0.583 0.619 0.727 0.091 N 1.172 10 residues pruned to eliminate duplicates Z: 9 9.570 1.876 0.596 0.770 0.875 0.625 CB 1.017 9 residues pruned to eliminate duplicates Z: 14 10.004 1.810 0.481 0.442 0.846 0.462 CB 1.299 14 residues pruned to eliminate duplicates Z: 11 7.603 1.927 0.239 0.493 0.700 0.500 N 1.448 11 residues pruned to eliminate duplicates Z: 8 8.221 1.793 0.191 0.732 1.000 0.857 CB 1.181 Z: 8 9.228 1.792 0.353 0.880 1.000 0.714 CB 1.043 8 residues pruned to eliminate duplicates Z: 8 8.623 1.810 0.603 0.904 1.000 0.857 CB 0.800 18 residues pruned to eliminate duplicates Z: 11 13.133 1.811 0.284 0.866 1.000 0.700 CB 1.309 16 residues pruned to eliminate duplicates Z: 7 6.394 1.790 0.769 0.323 0.667 0.333 O 1.503 7 residues pruned to eliminate duplicates Z: 11 8.270 1.663 0.341 0.453 0.900 0.800 CB 1.367 18 residues pruned to eliminate duplicates Z: 6 4.598 1.609 0.285 0.802 1.000 0.800 CB 0.764 Z: 6 6.755 1.980 0.473 0.459 1.000 0.600 CB 1.080 6 residues pruned to eliminate duplicates Z: 7 6.658 1.816 0.682 0.472 0.833 0.500 CB 1.098 6 residues pruned to eliminate duplicates Z: 6 3.238 1.507 -0.161 0.441 1.000 0.400 CB 1.218 Z: 9 18.198 1.975 0.513 0.795 1.000 0.750 CB 1.662 9 residues pruned to eliminate duplicates Z: 8 9.674 2.092 0.210 0.752 0.857 0.429 CB 1.346 8 residues pruned to eliminate duplicates Z: 7 11.877 2.152 0.333 0.748 0.833 0.333 N 1.625 7 residues pruned to eliminate duplicates Z: 6 4.808 2.315 -0.041 0.487 0.600 0.400 CB 1.634 6 residues pruned to eliminate duplicates Z: 10 9.015 1.904 0.354 0.433 0.889 0.444 CB 1.405 10 residues pruned to eliminate duplicates Z: 8 10.896 2.067 0.426 0.657 0.857 0.571 CB 1.409 8 residues pruned to eliminate duplicates Z: 8 2.118 1.569 0.206 0.232 0.571 0.286 CB 1.011 Z: 7 6.725 1.736 0.802 0.805 1.000 0.667 CB 0.672 5 residues pruned to eliminate duplicates Z: 7 7.561 1.573 0.806 0.762 1.000 0.667 CB 0.861 9 residues pruned to eliminate duplicates Z: 7 5.908 1.702 0.726 0.854 0.833 0.667 CB 0.728 7 residues pruned to eliminate duplicates Z: 9 5.116 1.503 0.752 0.359 0.875 0.125 CB 0.914 8 residues pruned to eliminate duplicates Z: 7 3.225 1.661 0.284 0.525 0.667 0.333 CB 0.903 Z: 7 4.032 1.341 0.499 0.714 0.667 0.667 CB 1.012 7 residues pruned to eliminate duplicates Z: 8 8.483 1.895 0.543 0.880 1.000 0.857 CB 0.795 8 residues pruned to eliminate duplicates Z: 8 10.121 1.860 0.376 0.808 1.000 0.714 CB 1.143 7 residues pruned to eliminate duplicates Z: 8 7.568 1.777 0.378 0.623 0.857 0.429 O 1.213 7 residues pruned to eliminate duplicates Z: 8 9.633 1.854 0.386 0.684 0.857 0.571 CB 1.396 8 residues pruned to eliminate duplicates Z: 6 2.942 1.830 0.329 0.477 0.800 0.800 CB 0.692 Z: 6 5.768 1.787 0.091 0.794 1.000 0.600 CB 1.023 6 residues pruned to eliminate duplicates Z: 8 10.485 1.751 0.330 0.853 1.000 0.857 CB 1.258 13 residues pruned to eliminate duplicates Z: 8 10.062 1.721 0.549 0.790 1.000 0.857 CB 1.106 8 residues pruned to eliminate duplicates Z: 9 13.658 1.859 0.632 0.652 1.000 0.500 CB 1.381 9 residues pruned to eliminate duplicates Z: 7 11.328 1.833 0.707 0.828 0.833 0.500 CB 1.336 7 residues pruned to eliminate duplicates Z: 9 8.547 2.215 0.028 0.492 0.875 0.250 CB 1.529 Z: 10 9.676 2.108 0.011 0.697 1.000 0.556 CB 1.264 9 residues pruned to eliminate duplicates Z: 9 8.635 2.079 0.310 0.829 0.875 0.750 CB 0.964 10 residues pruned to eliminate duplicates Z: 11 6.568 1.958 0.298 0.723 0.800 0.400 CB 0.836 11 residues pruned to eliminate duplicates Z: 14 7.090 1.880 0.183 0.554 0.923 0.462 CB 0.909 Z: 10 10.794 2.064 0.536 0.756 0.889 0.556 CB 1.017 Z: 10 12.498 2.133 0.365 0.777 1.000 0.444 CB 1.121 29 residues pruned to eliminate duplicates Z: 6 13.697 2.175 0.763 0.852 1.000 0.800 CB 1.181 6 residues pruned to eliminate duplicates Z: 7 3.147 1.876 0.394 0.409 0.833 0.500 CB 0.649 4 residues pruned to eliminate duplicates Z: 6 3.928 1.829 0.207 0.643 0.800 0.400 CB 0.870 6 residues pruned to eliminate duplicates Z: 8 2.888 1.666 0.006 0.358 0.857 0.286 CB 0.886 8 residues pruned to eliminate duplicates Z: 6 2.019 1.893 -0.102 0.441 0.600 0.400 CB 0.942 6 residues pruned to eliminate duplicates Z: 7 2.141 1.828 0.243 0.337 0.500 0.333 CB 0.919 7 residues pruned to eliminate duplicates Z: 12 4.830 1.804 0.588 0.191 0.818 0.273 CB 0.899 8 residues pruned to eliminate duplicates Z: 10 7.840 1.811 0.170 0.681 0.778 0.667 N 1.342 Z: 7 3.855 1.414 0.328 0.624 0.833 0.500 N 0.895 7 residues pruned to eliminate duplicates Z: 8 16.499 2.010 0.578 0.767 1.000 0.571 N 1.551 17 residues pruned to eliminate duplicates Z: 9 8.805 1.885 0.459 0.700 0.875 0.500 N 1.079 8 residues pruned to eliminate duplicates Z: 10 11.844 1.805 0.468 0.762 1.000 0.667 N 1.180 9 residues pruned to eliminate duplicates Z: 7 8.932 2.001 0.258 0.787 0.833 0.833 CB 1.351 7 residues pruned to eliminate duplicates Z: 18 11.237 1.910 0.441 0.391 0.824 0.412 CB 1.349 39 residues pruned to eliminate duplicates Z: 6 4.794 1.459 0.594 0.489 0.800 0.400 CA 1.165 Z: 6 3.127 1.457 0.151 0.375 0.800 0.400 N 1.192 3 residues pruned to eliminate duplicates Z: 8 2.652 1.268 0.455 0.325 0.857 0.571 CB 0.769 Z: 6 3.910 1.536 0.241 0.274 1.000 0.600 O 1.185 Z: 6 2.951 1.289 0.150 0.552 1.000 0.600 O 0.847 12 residues pruned to eliminate duplicates 242 residues left after pruning, divided into chains as follows: A: 13 B: 6 C: 7 D: 6 E: 6 F: 6 G: 10 H: 7 I: 7 J: 6 K: 6 L: 6 M: 6 N: 8 O: 8 P: 13 Q: 8 R: 8 S: 6 T: 11 U: 9 V: 9 W: 8 X: 9 Y: 9 Z: 23 Z: 11 Z: 10 CC for partial structure against native data = 15.18 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.412, Connect. = 0.570 for dens.mod. cycle 1 = 0.300, Contrast = 0.480, Connect. = 0.595 for dens.mod. cycle 2 = 0.300, Contrast = 0.535, Connect. = 0.635 for dens.mod. cycle 3 = 0.300, Contrast = 0.542, Connect. = 0.647 for dens.mod. cycle 4 = 0.300, Contrast = 0.547, Connect. = 0.654 for dens.mod. cycle 5 = 0.300, Contrast = 0.550, Connect. = 0.659 for dens.mod. cycle 6 = 0.300, Contrast = 0.552, Connect. = 0.664 for dens.mod. cycle 7 = 0.300, Contrast = 0.553, Connect. = 0.666 for dens.mod. cycle 8 = 0.300, Contrast = 0.554, Connect. = 0.669 for dens.mod. cycle 9 = 0.300, Contrast = 0.554, Connect. = 0.671 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2514 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 646 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.555 1.727 0.104 0.475 0.800 0.400 CB 1.369 B: 6 7.739 2.081 0.506 0.561 0.800 0.600 CB 1.302 C: 12 9.631 1.852 0.747 0.365 0.727 0.455 CB 1.426 D: 8 4.025 1.750 0.495 0.411 0.429 0.429 CB 1.490 E: 6 7.381 1.792 0.493 0.492 0.800 0.600 O 1.554 F: 6 11.266 2.117 0.750 0.581 0.800 0.800 CB 1.574 6 residues pruned to eliminate duplicates G: 6 5.203 1.649 0.676 0.365 0.800 0.400 CB 1.217 H: 7 3.279 1.836 0.156 0.236 0.667 0.667 CB 1.287 I: 6 2.679 1.752 0.608 0.211 0.600 0.200 CB 0.996 J: 8 4.771 1.742 0.175 0.512 0.857 0.286 CB 1.016 K: 12 6.103 1.798 0.415 0.321 0.818 0.455 CB 1.076 L: 7 5.692 1.780 0.747 0.681 0.667 0.667 CB 0.949 M: 6 4.640 1.896 -0.036 0.654 0.800 0.800 CB 1.230 N: 7 4.256 1.550 0.549 0.532 0.667 0.167 O 1.052 O: 9 5.629 1.580 0.635 0.358 0.750 0.500 CB 1.197 P: 10 6.479 1.706 0.201 0.408 0.889 0.444 O 1.306 Q: 8 4.557 1.489 0.756 0.400 0.714 0.429 CB 1.025 R: 12 3.354 1.677 0.316 0.257 0.636 0.364 CB 0.951 S: 7 6.073 1.735 0.110 0.639 0.833 0.667 O 1.356 7 residues pruned to eliminate duplicates T: 8 8.160 1.672 0.332 0.737 0.857 0.429 CB 1.306 U: 7 6.934 1.410 0.474 0.706 1.000 0.667 O 1.129 V: 14 5.338 1.856 0.152 0.251 0.769 0.231 CB 1.199 W: 6 5.369 1.463 0.821 0.483 0.800 0.600 O 1.145 X: 8 10.065 1.656 0.373 0.867 1.000 0.857 O 1.225 7 residues pruned to eliminate duplicates Y: 7 8.016 1.969 0.204 0.522 0.833 0.500 CB 1.621 Z: 7 4.760 1.683 0.186 0.499 1.000 0.500 O 0.975 Z: 7 2.748 1.514 -0.096 0.494 0.833 0.333 CB 0.989 Z: 8 3.922 1.589 0.159 0.487 0.714 0.286 CB 1.142 7 1.535 1.728 0.230 0.247 0.333 0.333 CB 1.185 ? Z: 8 11.661 1.786 0.658 0.785 0.857 0.571 N 1.352 8 residues pruned to eliminate duplicates Z: 6 3.176 1.900 0.293 0.446 0.600 0.400 CB 1.019 Z: 7 3.265 1.579 0.197 0.415 0.667 0.167 O 1.156 Z: 6 4.223 1.627 0.195 0.807 0.800 0.800 CB 0.928 Z: 7 2.818 1.565 0.532 0.418 0.833 0.333 CB 0.627 Z: 8 8.050 1.716 0.314 0.834 1.000 0.857 O 1.011 Z: 8 6.883 1.534 0.467 0.713 0.857 0.714 O 1.112 7 residues pruned to eliminate duplicates Z: 6 6.811 1.743 0.499 0.804 0.800 0.800 N 1.117 Z: 7 4.013 1.696 0.344 0.200 0.833 0.500 N 1.233 Z: 8 5.646 1.541 0.170 0.769 1.000 0.714 N 0.933 Z: 6 7.953 1.894 0.315 0.655 0.800 0.800 N 1.545 Z: 10 7.578 1.484 0.752 0.357 0.889 0.444 N 1.275 Z: 8 2.996 1.454 0.451 0.541 0.571 0.429 CB 0.902 Z: 6 2.633 1.396 0.138 0.348 0.800 0.600 CB 1.092 Z: 7 2.178 1.638 0.379 0.405 0.667 0.500 CB 0.652 Z: 10 5.547 1.880 0.540 0.495 0.778 0.333 CB 0.825 Z: 7 4.369 1.482 0.423 0.721 0.667 0.500 O 1.038 Z: 7 6.477 1.552 1.024 0.872 1.000 0.833 CB 0.614 Z: 6 3.987 1.755 0.315 0.440 0.600 0.400 CB 1.370 Z: 7 11.422 1.834 0.489 0.858 1.000 0.833 N 1.257 Z: 8 6.284 1.803 0.789 0.450 0.714 0.429 CB 1.086 17 residues pruned to eliminate duplicates Z: 6 3.626 1.631 0.072 0.298 1.000 0.400 CB 1.163 Z: 6 3.717 1.750 0.335 0.425 0.600 0.400 CB 1.282 Z: 6 9.917 1.807 0.411 0.855 1.000 1.000 CB 1.283 7 residues pruned to eliminate duplicates Z: 10 4.821 1.592 0.664 0.253 0.667 0.333 CB 1.207 9 residues pruned to eliminate duplicates Z: 8 5.452 1.491 0.525 0.727 0.857 0.857 CB 0.861 Z: 17 7.005 1.651 0.485 0.289 0.625 0.375 N 1.449 Z: 7 4.482 1.744 -0.117 0.664 1.000 0.500 CB 1.022 Z: 7 2.366 1.625 -0.065 0.761 0.667 0.333 CB 0.756 Z: 6 7.616 1.888 0.751 0.468 0.800 0.600 CB 1.330 Z: 11 8.836 1.580 0.168 0.758 0.900 0.700 N 1.338 15 residues pruned to eliminate duplicates Z: 7 4.626 1.730 0.565 0.351 0.667 0.333 CB 1.229 7 1.949 1.807 -0.152 0.478 0.667 0.333 CB 0.796 ? Z: 7 6.562 2.012 0.246 0.599 0.667 0.500 CB 1.459 7 residues pruned to eliminate duplicates Z: 13 9.869 1.774 0.512 0.449 0.750 0.333 CB 1.493 6 residues pruned to eliminate duplicates Z: 7 2.631 1.887 -0.101 0.345 0.667 0.500 CB 1.124 6 1.882 1.385 0.759 0.333 0.600 0.400 CB 0.692 ? Z: 12 4.626 1.525 0.434 0.481 0.727 0.273 N 0.894 Z: 6 2.603 1.360 0.242 0.541 0.800 0.800 CB 0.827 6 residues pruned to eliminate duplicates Z: 7 5.087 1.453 0.604 0.396 0.833 0.500 CB 1.193 Z: 12 3.772 1.755 0.180 0.216 0.727 0.455 CB 1.054 12 residues pruned to eliminate duplicates Z: 8 5.984 1.362 0.654 0.505 0.857 0.286 CB 1.165 Z: 7 3.822 1.475 0.955 0.238 0.667 0.500 CB 1.100 Z: 8 10.307 1.662 0.576 0.769 1.000 0.714 N 1.172 15 residues pruned to eliminate duplicates 8 1.865 1.914 -0.004 0.208 0.429 0.286 CB 1.219 ? Z: 6 2.131 1.188 0.379 0.508 0.800 0.400 O 0.721 Z: 10 2.771 1.586 0.124 0.265 0.667 0.444 CB 1.016 Z: 11 4.998 1.530 0.268 0.392 0.800 0.300 CB 1.141 Z: 8 2.370 1.517 0.669 0.245 0.714 0.286 CB 0.665 6 residues pruned to eliminate duplicates Z: 6 2.002 1.672 0.535 0.406 0.800 0.400 CB 0.481 Z: 11 2.967 1.388 0.317 0.269 0.800 0.400 CB 0.834 Z: 7 3.066 1.315 0.650 0.283 0.667 0.333 N 1.106 Z: 7 6.053 1.661 0.490 0.797 0.833 0.333 CB 0.924 Z: 8 3.098 1.412 0.226 0.345 0.714 0.714 CB 1.121 Z: 7 2.103 1.608 0.525 0.242 0.667 0.333 CB 0.707 Z: 10 4.628 1.739 0.184 0.433 0.778 0.667 CB 1.032 Z: 11 2.652 1.386 0.445 0.221 0.700 0.500 CB 0.829 Z: 8 3.558 1.372 0.274 0.318 0.857 0.429 CB 1.098 Z: 9 5.691 1.521 0.245 0.403 1.000 0.250 CB 1.177 Z: 8 4.544 1.345 0.395 0.747 0.857 0.571 N 0.856 Z: 8 8.385 1.874 0.347 0.514 0.857 0.571 CB 1.445 Z: 9 4.456 1.746 0.189 0.469 0.750 0.500 CB 1.045 6 residues pruned to eliminate duplicates 7 1.524 1.572 0.597 0.846 0.833 0.833 CB 0.221 ? Z: 6 2.841 1.457 0.419 0.452 0.600 0.600 O 1.076 Z: 7 10.622 1.649 0.447 0.833 1.000 0.833 N 1.363 7 residues pruned to eliminate duplicates Z: 6 4.884 2.019 0.363 0.754 0.800 0.600 CB 0.791 Z: 10 7.441 1.775 0.326 0.514 0.778 0.556 CB 1.335 Z: 6 2.016 1.302 0.259 0.296 0.800 0.400 CB 0.863 Z: 17 3.903 1.489 0.214 0.208 0.750 0.312 CB 1.017 10 residues pruned to eliminate duplicates Z: 6 4.358 1.441 0.414 0.554 1.000 0.400 N 0.908 Z: 9 4.774 1.495 0.195 0.729 1.000 0.375 CB 0.769 7 residues pruned to eliminate duplicates Z: 6 2.318 1.572 0.225 0.361 1.000 0.600 CB 0.626 Z: 7 5.303 1.661 0.718 0.325 0.667 0.167 N 1.379 Z: 6 2.835 1.657 0.198 0.264 0.800 0.600 CB 1.046 Z: 6 5.157 1.835 0.223 0.548 1.000 0.600 CB 0.981 Z: 6 3.042 1.522 0.678 0.415 0.600 0.600 CB 0.971 Z: 8 6.636 1.732 0.735 0.560 0.714 0.571 CB 1.102 Z: 9 4.143 1.383 0.624 0.351 0.875 0.375 CB 0.876 Z: 11 7.698 1.796 0.396 0.388 0.800 0.500 CB 1.366 10 residues pruned to eliminate duplicates Z: 7 2.013 1.404 0.205 0.297 0.667 0.333 O 0.915 Z: 7 5.346 1.411 0.801 0.794 0.833 0.667 N 0.796 14 residues pruned to eliminate duplicates Z: 9 2.912 1.395 0.872 0.317 0.500 0.250 N 0.965 Z: 9 4.976 1.771 0.295 0.195 0.875 0.250 CB 1.261 Z: 6 3.212 1.346 0.386 0.401 0.800 0.400 C 1.068 Z: 7 4.430 1.550 0.332 0.595 0.833 0.333 O 0.960 7 residues pruned to eliminate duplicates Z: 6 3.025 1.094 0.425 0.786 1.000 0.800 CB 0.675 Z: 8 2.666 1.755 0.242 0.450 0.714 0.429 CB 0.682 Z: 9 4.107 1.699 0.255 0.324 0.750 0.500 N 1.102 Z: 7 4.300 1.692 0.243 0.464 0.667 0.333 CB 1.298 Z: 10 6.555 1.722 0.402 0.413 0.778 0.333 CB 1.274 10 residues pruned to eliminate duplicates Z: 6 2.185 1.322 0.675 0.333 0.600 0.600 N 0.882 Z: 7 2.582 1.625 0.543 0.360 0.500 0.333 CB 0.977 Z: 8 3.008 1.416 0.301 0.384 0.714 0.429 CB 0.977 Z: 9 4.422 1.592 0.495 0.328 0.875 0.500 CB 0.907 Z: 8 4.088 1.635 0.409 0.319 0.714 0.571 CB 1.146 6 1.892 1.362 0.716 0.582 0.800 0.600 CB 0.418 ? Z: 7 5.588 1.706 0.203 0.554 0.833 0.833 N 1.265 Z: 7 4.222 1.546 0.738 0.426 0.667 0.667 CB 1.039 Z: 13 7.316 1.752 0.226 0.444 0.833 0.583 CB 1.250 Z: 9 8.048 1.982 0.329 0.641 0.875 0.500 CB 1.082 15 residues pruned to eliminate duplicates Z: 6 3.449 1.300 0.536 0.432 0.800 0.400 O 1.036 Z: 9 5.059 1.487 0.261 0.573 0.875 0.750 N 1.016 8 residues pruned to eliminate duplicates Z: 8 3.453 1.374 0.587 0.435 0.857 0.571 CB 0.747 Z: 14 3.726 1.512 0.322 0.221 0.769 0.462 CB 0.932 14 residues pruned to eliminate duplicates Z: 11 5.315 1.629 0.415 0.328 0.600 0.400 N 1.468 7 residues pruned to eliminate duplicates Z: 6 8.031 1.711 0.325 0.844 1.000 1.000 O 1.179 9 residues pruned to eliminate duplicates Z: 9 6.077 1.647 0.325 0.605 0.750 0.625 CB 1.188 Z: 10 7.658 1.792 0.682 0.466 0.667 0.444 CB 1.315 11 residues pruned to eliminate duplicates Z: 8 4.508 1.754 0.022 0.447 0.714 0.714 CB 1.406 6 1.440 1.080 0.902 0.771 0.800 0.600 CB 0.308 ? Z: 8 3.871 1.333 0.826 0.394 0.714 0.714 CB 0.942 8 1.104 1.633 -0.136 0.157 0.429 0.429 CB 1.051 ? Z: 9 4.310 1.644 0.397 0.300 0.750 0.375 CB 1.106 7 1.895 1.308 0.505 0.250 0.833 0.500 CB 0.629 ? 8 1.299 1.240 0.704 0.184 0.429 0.143 CB 0.793 ? Z: 9 2.906 1.380 0.587 0.185 0.625 0.375 N 1.097 Z: 13 8.447 1.547 0.632 0.515 0.833 0.333 N 1.142 Z: 7 3.140 1.584 0.461 0.443 0.667 0.500 CB 0.881 7 residues pruned to eliminate duplicates Z: 7 2.260 1.478 0.643 0.236 0.500 0.500 CB 1.033 Z: 10 5.128 1.439 0.297 0.575 0.778 0.444 CB 1.095 Z: 8 3.763 1.450 0.569 0.284 0.714 0.429 N 1.116 Z: 8 6.834 1.764 0.557 0.360 0.714 0.571 CB 1.531 6 1.896 1.780 -0.259 0.343 0.600 0.400 CB 1.271 ? Z: 6 2.727 1.570 0.208 0.410 0.600 0.400 O 1.178 6 residues pruned to eliminate duplicates Z: 6 2.453 1.605 0.467 0.491 0.800 0.800 CB 0.588 Z: 6 3.195 1.548 0.258 0.398 0.800 0.400 CB 1.021 8 0.873 1.329 0.370 0.303 0.571 0.571 CB 0.395 ? 6 1.650 1.158 0.045 0.424 0.800 0.600 CB 0.824 ? Z: 16 4.885 1.506 0.393 0.345 0.667 0.267 N 1.068 Z: 9 7.666 1.702 0.627 0.392 1.000 0.375 N 1.096 Z: 7 9.637 1.668 0.499 0.825 1.000 1.000 O 1.187 17 residues pruned to eliminate duplicates 8 1.850 1.520 0.663 0.080 0.429 0.286 N 1.114 ? 7 1.458 1.369 0.125 0.186 0.500 0.333 CB 1.126 ? Using tripeptides from previous cycle as seeds Z: 8 5.054 2.091 0.493 0.372 0.429 0.000 CB 1.636 Z: 9 5.156 1.626 0.383 0.479 0.750 0.625 CB 1.104 9 residues pruned to eliminate duplicates Z: 10 14.245 2.021 0.635 0.501 0.889 0.556 CB 1.616 11 residues pruned to eliminate duplicates Z: 6 4.056 1.641 0.683 0.514 0.800 0.400 CB 0.809 6 residues pruned to eliminate duplicates Z: 10 10.686 2.091 0.523 0.292 0.889 0.333 CB 1.589 10 residues pruned to eliminate duplicates Z: 14 10.436 1.975 0.565 0.255 0.846 0.231 CB 1.465 22 residues pruned to eliminate duplicates Z: 12 13.780 2.077 0.711 0.388 0.818 0.273 CB 1.609 8 residues pruned to eliminate duplicates Z: 6 5.378 1.641 0.479 0.554 0.800 0.600 CB 1.175 Z: 7 3.523 1.465 0.209 0.410 0.833 0.667 CB 1.071 Z: 9 6.492 1.776 0.361 0.661 0.750 0.625 CB 1.090 4 residues pruned to eliminate duplicates Z: 10 6.312 1.752 0.303 0.639 0.667 0.444 O 1.213 10 residues pruned to eliminate duplicates Z: 9 6.489 1.783 0.223 0.801 0.875 0.750 CB 0.924 9 residues pruned to eliminate duplicates Z: 7 10.159 2.100 0.227 0.735 1.000 0.667 CB 1.303 11 residues pruned to eliminate duplicates Z: 8 11.793 2.174 0.071 0.788 1.000 0.857 CB 1.485 7 residues pruned to eliminate duplicates Z: 8 11.980 2.007 0.521 0.780 1.000 0.714 CB 1.159 8 residues pruned to eliminate duplicates Z: 6 9.681 1.832 0.869 0.814 1.000 0.800 CB 0.963 5 residues pruned to eliminate duplicates Z: 9 9.120 1.464 0.659 0.716 1.000 0.625 N 1.091 8 residues pruned to eliminate duplicates Z: 9 8.284 1.508 0.433 0.704 0.875 0.500 O 1.286 9 residues pruned to eliminate duplicates Z: 7 7.684 1.504 0.371 0.724 1.000 0.667 CB 1.243 7 residues pruned to eliminate duplicates Z: 9 7.286 1.463 0.470 0.674 0.875 0.625 CB 1.166 9 residues pruned to eliminate duplicates Z: 10 5.742 1.414 0.722 0.562 0.667 0.444 CB 1.110 10 residues pruned to eliminate duplicates Z: 6 3.977 1.483 0.087 0.401 1.000 0.800 N 1.225 5 residues pruned to eliminate duplicates Z: 7 6.079 1.475 0.734 0.723 0.667 0.500 CB 1.191 Z: 6 5.126 1.659 0.404 0.438 0.800 0.800 O 1.312 Z: 6 3.724 1.559 0.330 0.856 1.000 0.800 CB 0.593 Z: 6 6.387 1.574 0.193 0.851 1.000 0.600 CB 1.126 6 residues pruned to eliminate duplicates Z: 9 12.878 1.913 0.810 0.739 0.875 0.500 CB 1.213 13 residues pruned to eliminate duplicates Z: 7 12.561 2.002 0.816 0.649 0.833 0.333 CB 1.473 7 residues pruned to eliminate duplicates Z: 6 9.965 1.961 0.605 0.702 0.800 0.600 CB 1.472 6 residues pruned to eliminate duplicates Z: 6 5.421 2.044 0.389 0.577 0.600 0.400 CB 1.322 6 residues pruned to eliminate duplicates Z: 7 4.197 2.025 0.216 0.457 0.667 0.167 CB 1.090 7 residues pruned to eliminate duplicates Z: 8 5.372 1.881 0.390 0.368 0.714 0.286 CB 1.253 8 residues pruned to eliminate duplicates Z: 8 2.978 1.880 0.079 0.584 0.429 0.000 CB 1.195 8 residues pruned to eliminate duplicates Z: 8 8.372 1.945 0.333 0.585 0.857 0.143 CB 1.312 8 residues pruned to eliminate duplicates Z: 10 6.654 1.964 0.419 0.423 0.667 0.111 CB 1.293 25 residues pruned to eliminate duplicates Z: 9 7.742 1.719 0.188 0.776 0.875 0.625 CB 1.200 9 residues pruned to eliminate duplicates Z: 9 5.765 1.799 0.220 0.538 0.750 0.250 CB 1.192 9 residues pruned to eliminate duplicates Z: 10 7.746 1.784 0.553 0.609 0.667 0.556 CB 1.261 10 residues pruned to eliminate duplicates Z: 10 4.800 1.384 0.521 0.644 0.889 0.222 CB 0.747 9 residues pruned to eliminate duplicates Z: 11 7.584 1.596 0.488 0.694 0.900 0.600 CB 0.939 11 residues pruned to eliminate duplicates Z: 7 7.749 1.810 0.746 0.401 0.833 0.500 O 1.333 Z: 6 9.310 1.770 0.488 0.555 1.000 0.400 O 1.499 5 residues pruned to eliminate duplicates Z: 6 5.193 1.744 0.795 0.641 0.600 0.200 CB 1.084 5 residues pruned to eliminate duplicates Z: 6 2.110 1.633 0.487 0.565 0.400 0.200 CB 0.912 6 residues pruned to eliminate duplicates Z: 6 10.865 1.875 0.365 0.843 1.000 1.000 N 1.415 6 residues pruned to eliminate duplicates Z: 6 11.207 1.882 0.530 0.736 1.000 0.800 O 1.408 6 residues pruned to eliminate duplicates Z: 6 10.326 1.832 0.445 0.804 1.000 0.800 N 1.337 6 residues pruned to eliminate duplicates Z: 8 8.645 1.683 0.260 0.756 1.000 0.857 N 1.227 7 residues pruned to eliminate duplicates Z: 9 9.335 1.640 0.571 0.727 0.875 0.750 N 1.194 10 residues pruned to eliminate duplicates Z: 8 6.744 1.688 -0.028 0.809 0.857 0.571 CB 1.384 Z: 11 9.617 1.617 0.115 0.887 0.900 0.800 CB 1.351 8 residues pruned to eliminate duplicates Z: 10 8.118 1.778 0.282 0.684 0.778 0.667 CB 1.290 10 residues pruned to eliminate duplicates Z: 10 8.280 1.775 -0.039 0.621 1.000 0.667 CB 1.443 10 residues pruned to eliminate duplicates Z: 11 12.002 1.665 0.326 0.862 1.000 0.900 CB 1.262 11 residues pruned to eliminate duplicates Z: 8 6.749 1.739 0.183 0.899 1.000 0.714 CB 0.886 8 residues pruned to eliminate duplicates Z: 14 7.971 1.797 0.319 0.481 0.769 0.462 CB 1.236 14 residues pruned to eliminate duplicates Z: 13 4.153 1.439 0.702 0.306 0.667 0.417 CB 0.911 7 residues pruned to eliminate duplicates Z: 9 10.662 1.951 0.733 0.690 0.875 0.625 CB 1.070 7 residues pruned to eliminate duplicates Z: 10 15.641 1.917 0.541 0.870 1.000 0.889 CB 1.287 11 residues pruned to eliminate duplicates Z: 9 19.011 2.037 0.818 0.837 1.000 0.625 CB 1.357 9 residues pruned to eliminate duplicates Z: 10 15.952 1.905 0.513 0.735 1.000 0.778 CB 1.494 9 residues pruned to eliminate duplicates Z: 8 14.098 1.885 0.730 0.827 0.857 0.714 CB 1.436 8 residues pruned to eliminate duplicates Z: 9 9.187 2.054 0.293 0.674 0.625 0.375 CB 1.666 9 residues pruned to eliminate duplicates Z: 9 14.358 2.035 0.570 0.654 0.875 0.500 N 1.573 10 residues pruned to eliminate duplicates Z: 6 4.322 1.598 0.729 0.840 0.800 0.800 CB 0.653 Z: 6 3.466 1.718 0.384 0.829 1.000 0.800 CB 0.491 6 residues pruned to eliminate duplicates Z: 9 7.344 1.608 0.907 0.626 1.000 0.875 CB 0.752 6 residues pruned to eliminate duplicates Z: 6 4.653 1.369 0.733 0.795 1.000 0.800 CB 0.677 4 residues pruned to eliminate duplicates Z: 6 9.595 2.143 0.466 0.658 0.800 0.600 CB 1.475 Z: 6 11.164 2.009 0.411 0.860 1.000 0.800 CB 1.295 6 residues pruned to eliminate duplicates Z: 7 11.220 1.978 0.609 0.834 1.000 0.833 CB 1.079 7 residues pruned to eliminate duplicates Z: 7 9.105 1.968 0.649 0.875 1.000 0.667 CB 0.833 6 residues pruned to eliminate duplicates Z: 8 9.725 1.920 0.615 0.837 1.000 0.429 CB 0.887 7 residues pruned to eliminate duplicates Z: 6 10.959 2.073 0.665 0.796 1.000 0.200 CB 1.095 6 residues pruned to eliminate duplicates Z: 10 8.200 1.885 0.409 0.610 0.889 0.444 CB 1.044 10 residues pruned to eliminate duplicates Z: 9 6.165 1.694 0.482 0.633 0.750 0.625 CB 1.021 16 residues pruned to eliminate duplicates Z: 9 7.255 1.783 0.267 0.662 0.750 0.375 CB 1.303 Z: 9 12.464 1.755 0.623 0.648 1.000 0.625 CB 1.347 15 residues pruned to eliminate duplicates Z: 8 13.481 1.638 0.733 0.878 1.000 0.714 O 1.302 8 residues pruned to eliminate duplicates Z: 9 11.004 1.725 0.483 0.767 0.875 0.750 O 1.372 9 residues pruned to eliminate duplicates Z: 7 9.157 1.699 0.735 0.642 1.000 0.500 CB 1.110 7 residues pruned to eliminate duplicates Z: 7 9.380 1.914 0.719 0.621 0.833 0.500 CB 1.246 7 residues pruned to eliminate duplicates Z: 8 6.059 1.676 0.542 0.274 0.857 0.714 N 1.335 Z: 6 4.966 1.834 0.050 0.358 0.800 0.400 CB 1.680 Z: 7 6.244 1.653 0.697 0.475 0.667 0.500 O 1.398 7 residues pruned to eliminate duplicates Z: 13 5.508 1.744 0.547 0.129 0.667 0.167 N 1.405 13 residues pruned to eliminate duplicates Z: 17 5.177 1.740 0.435 0.158 0.688 0.188 CB 1.146 17 residues pruned to eliminate duplicates Z: 8 5.721 1.553 0.489 0.479 0.714 0.571 N 1.338 Z: 8 4.945 1.490 0.499 0.429 0.857 0.429 CB 1.051 7 residues pruned to eliminate duplicates Z: 9 4.827 1.523 0.140 0.492 0.875 0.625 CB 1.133 9 residues pruned to eliminate duplicates Z: 20 6.665 1.808 0.291 0.313 0.737 0.263 CB 1.093 9 residues pruned to eliminate duplicates Z: 7 8.033 1.885 0.546 0.585 0.833 0.500 CB 1.244 6 residues pruned to eliminate duplicates Z: 6 10.081 1.855 0.557 0.795 1.000 0.600 O 1.205 6 residues pruned to eliminate duplicates Z: 6 9.546 1.929 0.340 0.851 1.000 0.600 O 1.222 6 residues pruned to eliminate duplicates Z: 7 6.137 1.712 0.487 0.517 1.000 1.000 CB 0.968 Z: 8 5.715 1.649 0.263 0.614 0.857 0.429 CB 1.086 Z: 7 2.530 1.658 0.258 0.301 0.500 0.333 CB 1.236 7 residues pruned to eliminate duplicates Z: 8 3.257 1.631 0.379 0.349 0.571 0.143 CB 1.128 8 residues pruned to eliminate duplicates Z: 7 3.643 1.572 0.460 0.357 0.667 0.167 CB 1.134 7 residues pruned to eliminate duplicates Z: 6 4.229 1.810 0.346 0.249 0.800 0.600 O 1.295 6 residues pruned to eliminate duplicates 6 1.772 1.388 0.254 0.304 0.600 0.000 CB 0.944 ? Z: 9 3.540 1.680 0.074 0.240 0.750 0.625 N 1.249 4 residues pruned to eliminate duplicates 259 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 11 D: 7 E: 8 F: 7 G: 6 H: 6 I: 14 J: 9 K: 14 L: 6 M: 9 N: 9 O: 7 P: 7 Q: 9 R: 14 S: 9 T: 7 U: 17 V: 9 W: 11 X: 8 Y: 9 Z: 9 Z: 7 Z: 13 CC for partial structure against native data = 14.66 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.446, Connect. = 0.571 for dens.mod. cycle 1 = 0.300, Contrast = 0.504, Connect. = 0.584 for dens.mod. cycle 2 = 0.300, Contrast = 0.553, Connect. = 0.627 for dens.mod. cycle 3 = 0.300, Contrast = 0.556, Connect. = 0.639 for dens.mod. cycle 4 = 0.300, Contrast = 0.558, Connect. = 0.646 for dens.mod. cycle 5 = 0.300, Contrast = 0.559, Connect. = 0.652 for dens.mod. cycle 6 = 0.300, Contrast = 0.559, Connect. = 0.656 for dens.mod. cycle 7 = 0.300, Contrast = 0.558, Connect. = 0.660 for dens.mod. cycle 8 = 0.300, Contrast = 0.558, Connect. = 0.663 for dens.mod. cycle 9 = 0.300, Contrast = 0.558, Connect. = 0.666 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2573 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 650 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 12.549 1.754 0.572 0.667 0.889 0.667 CB 1.463 B: 7 7.763 2.154 -0.063 0.724 0.833 0.500 CB 1.539 C: 6 6.955 2.131 0.260 0.559 0.800 0.600 CB 1.366 D: 6 8.008 2.074 0.168 0.530 0.800 0.400 O 1.794 6 residues pruned to eliminate duplicates E: 7 4.331 1.714 0.284 0.671 0.667 0.667 CB 1.029 5 residues pruned to eliminate duplicates F: 6 5.480 1.846 0.477 0.300 0.800 0.400 CA 1.405 G: 8 5.052 1.643 0.286 0.664 0.857 0.571 CB 0.906 8 residues pruned to eliminate duplicates H: 7 3.146 1.358 0.218 0.375 0.833 0.667 O 1.065 I: 6 4.110 1.622 0.240 0.467 1.000 0.600 CB 0.945 J: 6 3.931 1.661 0.799 0.300 0.600 0.400 CB 1.225 K: 6 4.457 1.624 0.575 0.292 0.800 0.600 O 1.230 L: 6 4.089 1.954 0.529 0.373 0.600 0.400 N 1.168 M: 6 7.405 1.984 0.192 0.488 1.000 0.400 CB 1.418 N: 8 10.499 1.715 0.463 0.653 0.857 0.571 N 1.600 O: 7 4.011 1.580 0.612 0.476 0.833 0.500 O 0.791 P: 7 8.034 1.807 0.310 0.623 1.000 0.667 CB 1.234 Q: 9 5.790 1.752 0.633 0.186 0.750 0.250 CB 1.391 R: 7 7.631 1.994 0.220 0.693 0.833 0.500 CB 1.288 S: 6 4.192 1.877 0.272 0.286 0.800 0.800 CB 1.248 T: 7 5.062 1.362 0.481 0.544 1.000 0.500 N 0.981 U: 11 5.283 1.560 0.412 0.261 0.800 0.600 CB 1.245 11 residues pruned to eliminate duplicates V: 10 8.636 2.105 0.286 0.487 0.889 0.667 CB 1.212 W: 7 3.053 1.267 0.659 0.562 0.667 0.333 CB 0.837 X: 7 2.709 1.912 -0.014 0.506 0.667 0.500 CB 0.875 Y: 13 4.665 1.521 0.135 0.289 0.833 0.250 CB 1.187 Z: 6 4.590 1.890 -0.013 0.589 1.000 0.600 CB 1.010 Z: 6 6.862 1.718 0.158 0.797 1.000 0.800 CB 1.189 Z: 10 3.962 1.546 0.640 0.248 0.556 0.333 CB 1.253 Z: 6 3.324 1.597 0.289 0.545 1.000 0.800 CB 0.691 Z: 9 3.317 1.522 0.900 0.183 0.750 0.250 CB 0.792 Z: 6 3.008 1.477 -0.035 0.492 0.800 0.600 O 1.189 Z: 12 4.085 1.777 0.306 0.328 0.636 0.455 CB 1.007 Z: 6 4.697 1.325 1.007 0.743 0.800 0.400 CB 0.795 Z: 9 7.946 1.707 0.445 0.394 0.875 0.500 N 1.455 9 residues pruned to eliminate duplicates Z: 6 8.028 1.956 0.053 0.825 1.000 1.000 CB 1.316 Z: 7 5.451 1.746 0.113 0.800 1.000 0.667 CB 0.880 Z: 9 6.449 1.482 0.777 0.498 0.875 0.375 CB 0.992 Z: 8 11.877 1.829 0.591 0.851 1.000 0.714 CB 1.141 Z: 7 4.195 1.571 0.136 0.369 0.833 0.500 O 1.325 Z: 15 6.785 1.583 0.410 0.335 0.714 0.286 CB 1.362 15 residues pruned to eliminate duplicates Z: 7 2.839 1.316 0.375 0.272 0.833 0.333 CB 0.996 Z: 7 3.414 1.509 0.085 0.408 0.833 0.500 N 1.125 Z: 6 5.187 2.096 -0.053 0.642 1.000 0.600 CB 1.024 6 residues pruned to eliminate duplicates Z: 6 4.691 1.548 0.558 0.296 0.800 0.800 N 1.365 Z: 7 2.982 1.614 0.438 0.502 0.667 0.500 CB 0.785 Z: 8 3.954 1.416 0.246 0.410 0.857 0.429 CB 1.086 Z: 10 4.640 1.583 0.531 0.347 0.667 0.444 N 1.129 Z: 6 7.862 2.085 0.188 0.623 0.800 0.400 CB 1.579 6 residues pruned to eliminate duplicates Z: 8 3.982 1.476 0.241 0.590 0.714 0.714 CB 1.055 Z: 11 6.840 1.754 0.369 0.398 0.900 0.600 CB 1.115 Z: 6 2.658 1.580 0.041 0.292 0.800 0.800 CB 1.140 Z: 8 2.581 1.423 0.382 0.212 0.571 0.429 N 1.218 6 residues pruned to eliminate duplicates Z: 7 2.422 1.524 0.336 0.237 0.667 0.500 CB 0.988 Z: 6 4.046 1.461 0.345 0.437 1.000 0.800 CB 0.983 Z: 7 3.986 1.495 0.429 0.429 0.833 0.333 CB 0.984 6 1.624 1.407 0.298 0.106 0.800 0.400 CB 0.820 ? Z: 6 5.171 1.601 0.241 0.539 1.000 0.600 CB 1.121 Z: 6 2.994 1.377 1.208 0.348 0.600 0.600 CB 0.866 7 residues pruned to eliminate duplicates Z: 8 4.049 1.852 0.219 0.215 0.714 0.286 CB 1.328 Z: 6 5.915 1.325 0.448 0.858 1.000 0.800 O 1.016 Z: 7 3.098 1.521 0.441 0.368 0.500 0.500 N 1.330 Z: 6 2.053 1.381 0.130 0.471 0.800 0.400 N 0.758 Z: 11 4.059 1.415 0.967 0.278 0.600 0.300 CB 0.987 Z: 7 2.095 1.443 0.130 0.299 0.667 0.500 N 0.985 Z: 6 2.916 1.559 -0.008 0.703 0.800 0.800 CB 0.876 6 residues pruned to eliminate duplicates Z: 10 4.306 1.785 0.531 0.166 0.556 0.333 N 1.420 Z: 7 3.726 1.581 0.411 0.247 0.833 0.333 CB 1.095 7 residues pruned to eliminate duplicates Z: 7 5.293 1.716 0.438 0.336 0.667 0.333 O 1.570 Z: 6 2.180 1.630 -0.076 0.296 0.800 0.600 CB 1.016 Z: 6 2.320 1.453 0.426 0.267 0.800 0.600 CB 0.816 6 1.685 1.427 0.460 0.287 0.400 0.200 N 1.149 ? Z: 10 5.370 1.518 0.460 0.425 0.778 0.444 CB 1.122 Z: 6 4.190 1.456 0.323 0.599 1.000 0.400 CB 0.885 Z: 8 3.115 1.432 0.498 0.384 0.714 0.429 N 0.869 Z: 10 6.475 1.795 0.593 0.371 0.667 0.333 CB 1.300 18 residues pruned to eliminate duplicates Z: 9 4.937 1.573 0.385 0.220 0.875 0.375 CB 1.272 Z: 8 3.306 1.618 0.273 0.286 0.714 0.429 CB 1.081 Z: 7 4.096 1.747 0.353 0.601 0.500 0.333 CB 1.285 Z: 8 6.942 1.942 -0.010 0.788 0.857 0.714 CB 1.236 Z: 8 3.146 1.536 0.269 0.351 0.714 0.714 CB 1.004 Z: 6 4.580 1.146 1.298 0.594 0.800 0.600 O 0.888 6 1.767 1.609 0.213 0.294 0.600 0.600 CB 0.851 ? Z: 9 3.170 1.340 0.288 0.423 0.875 0.625 CB 0.805 Z: 8 6.568 1.844 0.345 0.836 0.857 0.857 CB 0.874 Z: 13 4.220 1.630 0.176 0.449 0.667 0.250 CB 1.005 10 residues pruned to eliminate duplicates Z: 12 6.864 1.409 0.627 0.665 0.909 0.364 CB 0.852 Z: 6 6.191 1.518 0.392 0.631 1.000 0.400 CB 1.158 Z: 6 3.169 1.234 0.124 0.614 1.000 0.800 N 0.918 Z: 6 2.462 1.284 0.123 0.309 0.800 0.600 CB 1.180 Z: 8 2.829 1.467 0.395 0.173 0.714 0.571 N 1.087 Z: 7 3.209 1.589 0.328 0.358 0.667 0.333 CB 1.085 Z: 7 3.862 1.572 0.297 0.396 0.833 0.667 CB 1.036 Z: 10 5.682 1.561 0.781 0.277 0.667 0.333 N 1.316 Z: 7 4.172 1.594 0.372 0.457 0.667 0.667 N 1.221 Z: 7 3.367 1.527 0.557 0.247 0.667 0.667 N 1.161 Z: 8 4.219 1.603 0.399 0.379 0.857 0.429 CB 0.944 Z: 6 5.122 1.536 0.807 0.541 0.600 0.600 CB 1.321 Z: 10 3.571 1.567 0.921 0.157 0.444 0.222 O 1.354 Z: 9 2.937 1.396 0.391 0.273 0.625 0.250 N 1.107 Z: 7 2.808 1.159 0.750 0.703 0.667 0.500 CB 0.705 6 1.934 1.702 -0.046 0.427 0.800 0.600 CB 0.718 ? Z: 6 5.023 1.662 0.580 0.421 0.800 0.400 CB 1.162 Z: 6 6.860 1.788 0.408 0.410 1.000 0.400 N 1.339 Z: 6 2.491 1.267 0.538 0.363 0.800 0.400 N 0.828 Z: 6 3.345 1.506 0.001 0.442 0.800 0.600 O 1.316 Z: 6 2.978 1.401 0.309 0.514 0.600 0.600 CB 1.193 Z: 6 2.254 1.014 0.982 0.341 0.800 0.400 O 0.746 7 1.469 1.503 0.196 0.297 0.667 0.500 CB 0.628 ? Z: 7 2.261 1.483 0.706 0.117 0.500 0.333 N 1.182 Z: 7 3.010 1.372 0.159 0.332 1.000 0.167 CB 0.929 6 1.172 1.335 -0.195 0.504 0.600 0.600 CB 0.809 ? Z: 11 5.382 1.700 0.184 0.494 0.800 0.500 CB 1.063 Z: 6 2.162 1.616 0.091 0.329 1.000 0.400 CB 0.661 Z: 6 7.917 1.537 0.531 0.679 1.000 1.000 CB 1.277 6 1.493 1.580 0.294 0.237 0.600 0.400 CB 0.739 ? Z: 9 4.042 1.323 0.684 0.282 0.750 0.375 CB 1.093 Z: 8 8.102 1.875 0.644 0.737 0.857 0.429 CB 0.937 Z: 10 5.194 1.569 0.508 0.323 0.667 0.444 O 1.333 Z: 7 3.305 1.658 0.285 0.455 0.833 0.500 CB 0.796 7 1.315 1.370 -0.082 0.083 1.000 0.333 CB 0.732 ? Z: 10 4.427 1.712 0.544 0.261 0.556 0.333 CB 1.320 8 residues pruned to eliminate duplicates Z: 11 7.420 1.523 0.537 0.404 0.900 0.400 O 1.232 14 residues pruned to eliminate duplicates Z: 7 6.256 1.628 0.685 0.435 0.833 0.500 O 1.195 Z: 6 3.109 1.188 0.362 0.493 1.000 0.600 CB 0.866 Z: 10 2.707 1.349 0.455 0.262 0.667 0.444 CB 0.905 Z: 10 4.294 1.487 0.352 0.512 0.889 0.556 CB 0.792 8 residues pruned to eliminate duplicates 9 1.487 1.441 0.595 0.089 0.500 0.375 O 0.776 ? Z: 9 3.640 1.471 0.070 0.325 1.000 0.625 CB 0.991 7 residues pruned to eliminate duplicates Z: 11 5.004 1.819 0.473 0.234 0.800 0.300 CB 1.006 11 residues pruned to eliminate duplicates Z: 6 2.600 1.556 0.352 0.419 1.000 0.400 CB 0.602 Z: 9 2.335 1.376 0.146 0.214 0.750 0.250 O 0.978 Z: 12 6.235 1.602 0.438 0.325 0.727 0.545 CB 1.359 Z: 9 4.127 1.649 0.197 0.413 0.750 0.625 CB 1.079 7 residues pruned to eliminate duplicates 6 1.622 1.450 0.424 0.481 0.600 0.600 CB 0.597 ? Z: 8 3.161 1.653 0.464 0.307 0.571 0.429 N 1.071 Z: 8 2.416 1.401 0.212 0.344 0.571 0.143 CB 1.115 Z: 6 2.345 1.299 -0.033 0.376 1.000 0.600 O 0.953 Z: 8 2.612 1.407 0.452 0.270 0.714 0.286 CB 0.879 Z: 7 2.167 1.205 0.120 0.336 0.833 0.667 O 0.942 Z: 6 2.243 1.385 0.456 0.345 0.600 0.400 CB 0.981 Z: 7 6.427 1.691 1.039 0.448 0.667 0.500 CB 1.204 6 residues pruned to eliminate duplicates 6 1.734 1.312 0.228 0.299 0.600 0.400 O 1.004 ? Z: 9 2.280 1.507 0.311 0.205 0.500 0.375 N 1.157 Z: 6 2.593 1.485 0.350 0.400 0.800 0.800 N 0.803 Z: 9 3.229 1.600 0.520 0.294 0.500 0.250 N 1.182 Z: 6 2.934 1.174 0.163 0.777 1.000 1.000 O 0.753 Z: 11 4.434 1.547 0.543 0.161 0.700 0.400 O 1.268 Z: 7 2.099 1.238 0.306 0.201 0.833 0.667 N 0.907 Using tripeptides from previous cycle as seeds 8 1.683 1.249 0.420 0.512 0.857 0.714 CB 0.413 ? 6 1.909 1.354 0.384 0.292 0.600 0.200 O 0.958 ? Z: 7 4.804 1.475 0.284 0.445 1.000 0.500 CB 1.096 Z: 8 6.533 1.564 0.600 0.482 0.857 0.571 CB 1.172 7 residues pruned to eliminate duplicates Z: 6 3.393 1.870 0.580 0.276 0.400 0.200 CB 1.654 Z: 7 4.659 1.849 0.237 0.401 0.667 0.333 CB 1.384 Z: 9 5.474 1.800 0.488 0.286 0.875 0.625 CB 1.051 7 residues pruned to eliminate duplicates Z: 6 3.067 1.448 0.337 0.171 1.000 0.400 O 1.055 6 residues pruned to eliminate duplicates Z: 10 3.572 1.648 0.338 0.168 1.000 0.333 CB 0.808 10 residues pruned to eliminate duplicates Z: 6 8.007 1.857 0.331 0.461 1.000 0.800 CA 1.507 8 residues pruned to eliminate duplicates Z: 6 7.413 2.203 0.210 0.396 1.000 1.000 CB 1.387 6 residues pruned to eliminate duplicates Z: 10 10.442 1.938 0.424 0.489 0.889 0.444 CB 1.435 10 residues pruned to eliminate duplicates Z: 10 5.558 1.889 0.539 0.300 0.556 0.222 CB 1.434 16 residues pruned to eliminate duplicates Z: 6 4.386 1.352 0.778 0.516 0.800 0.600 CB 1.004 Z: 8 12.041 2.298 0.322 0.743 0.857 0.571 CB 1.406 Z: 9 14.366 2.049 0.859 0.737 0.875 0.625 CB 1.232 23 residues pruned to eliminate duplicates Z: 8 14.721 2.353 0.311 0.745 1.000 0.571 CB 1.448 8 residues pruned to eliminate duplicates Z: 7 8.701 2.129 0.621 0.639 0.667 0.667 CB 1.355 7 residues pruned to eliminate duplicates Z: 9 8.276 2.184 0.204 0.804 0.875 0.875 CB 0.976 9 residues pruned to eliminate duplicates Z: 7 11.192 2.135 0.717 0.678 0.833 0.667 CB 1.270 7 residues pruned to eliminate duplicates Z: 7 9.430 2.169 0.897 0.665 0.667 0.333 CB 1.205 7 residues pruned to eliminate duplicates Z: 7 7.236 1.461 0.706 0.700 0.833 0.667 CB 1.186 Z: 9 5.964 1.494 0.389 0.583 0.875 0.500 CB 1.073 8 residues pruned to eliminate duplicates Z: 6 7.211 1.494 0.605 0.588 1.000 0.600 CB 1.236 7 residues pruned to eliminate duplicates Z: 6 7.565 1.508 0.493 0.763 1.000 0.600 CA 1.190 6 residues pruned to eliminate duplicates Z: 9 6.968 1.511 0.514 0.721 0.875 0.625 CB 1.008 7 residues pruned to eliminate duplicates Z: 7 4.822 1.532 0.597 0.813 1.000 0.833 CB 0.613 7 residues pruned to eliminate duplicates Z: 7 2.725 1.487 0.068 0.249 1.000 0.333 N 0.936 Z: 6 3.729 1.566 0.550 0.545 0.600 0.400 CB 1.096 Z: 6 8.277 2.067 0.240 0.645 0.800 0.400 CB 1.577 6 residues pruned to eliminate duplicates Z: 9 8.092 1.839 0.762 0.587 0.750 0.250 CB 1.084 17 residues pruned to eliminate duplicates Z: 9 6.490 1.996 0.565 0.484 0.625 0.250 CB 1.195 9 residues pruned to eliminate duplicates Z: 8 9.553 1.887 0.640 0.848 0.714 0.286 CB 1.212 8 residues pruned to eliminate duplicates Z: 9 11.464 1.818 0.689 0.698 0.875 0.375 CB 1.260 9 residues pruned to eliminate duplicates Z: 9 2.952 1.723 0.325 0.605 0.375 0.125 CB 1.103 9 residues pruned to eliminate duplicates Z: 8 4.709 1.738 0.146 0.448 0.714 0.143 N 1.319 Z: 10 5.357 1.713 -0.039 0.700 0.889 0.556 CB 1.017 15 residues pruned to eliminate duplicates Z: 8 7.243 1.813 0.474 0.650 0.857 0.286 CB 1.039 8 residues pruned to eliminate duplicates Z: 9 7.258 1.771 0.389 0.648 0.875 0.250 CB 1.038 9 residues pruned to eliminate duplicates Z: 8 6.320 1.722 0.758 0.696 0.857 0.571 CB 0.770 8 residues pruned to eliminate duplicates Z: 13 8.725 1.597 0.574 0.638 0.833 0.500 CB 1.057 10 residues pruned to eliminate duplicates Z: 14 7.132 1.565 0.272 0.718 0.923 0.462 CB 0.884 14 residues pruned to eliminate duplicates Z: 11 5.173 1.697 0.235 0.603 0.900 0.600 CB 0.786 11 residues pruned to eliminate duplicates Z: 14 8.073 1.683 0.372 0.536 0.769 0.231 CB 1.217 14 residues pruned to eliminate duplicates Z: 6 3.539 1.532 0.601 0.351 0.800 0.200 CB 0.948 Z: 7 5.818 1.601 0.480 0.362 1.000 0.333 CB 1.162 12 residues pruned to eliminate duplicates Z: 6 7.927 2.035 1.002 0.397 0.800 0.600 CB 1.213 Z: 15 5.820 1.672 0.460 0.206 0.786 0.571 O 1.148 11 residues pruned to eliminate duplicates Z: 7 7.021 1.662 0.570 0.519 0.833 0.333 N 1.293 7 residues pruned to eliminate duplicates Z: 13 6.501 1.552 0.367 0.332 0.833 0.417 CB 1.276 12 residues pruned to eliminate duplicates Z: 6 7.276 1.526 0.418 0.821 1.000 0.600 O 1.139 8 residues pruned to eliminate duplicates Z: 6 5.403 1.623 0.202 0.755 1.000 1.000 CB 0.987 6 residues pruned to eliminate duplicates Z: 7 4.091 1.415 0.256 0.642 0.833 0.833 CB 0.988 7 residues pruned to eliminate duplicates Z: 12 4.572 1.625 0.551 0.301 0.727 0.455 CB 0.940 Z: 7 7.532 1.586 0.868 0.630 0.833 0.667 N 1.102 11 residues pruned to eliminate duplicates Z: 9 6.238 1.595 0.083 0.773 0.875 0.625 N 1.146 11 residues pruned to eliminate duplicates Z: 9 8.922 1.628 0.209 0.784 1.000 0.875 CB 1.248 11 residues pruned to eliminate duplicates Z: 9 6.522 1.724 0.070 0.732 0.750 0.500 CB 1.352 9 residues pruned to eliminate duplicates Z: 9 2.826 1.821 0.187 0.310 0.625 0.250 N 0.913 8 residues pruned to eliminate duplicates Z: 13 7.278 1.630 0.220 0.652 0.833 0.667 CB 1.100 15 residues pruned to eliminate duplicates Z: 6 2.692 1.536 0.494 0.449 0.600 0.600 CB 0.921 Z: 6 4.713 1.694 0.349 0.476 0.800 0.400 O 1.181 6 residues pruned to eliminate duplicates Z: 8 12.339 2.005 0.244 0.812 1.000 0.429 CB 1.425 7 residues pruned to eliminate duplicates Z: 9 8.632 1.882 0.190 0.837 1.000 0.750 CB 1.019 9 residues pruned to eliminate duplicates Z: 7 15.572 2.148 0.639 0.781 1.000 0.500 CB 1.410 8 residues pruned to eliminate duplicates Z: 6 10.607 2.250 0.391 0.728 0.800 0.800 CB 1.542 6 residues pruned to eliminate duplicates Z: 6 5.177 2.139 0.360 0.471 0.800 0.400 CB 1.024 Z: 10 9.840 1.746 0.442 0.815 0.778 0.556 CB 1.274 14 residues pruned to eliminate duplicates Z: 9 12.422 1.947 0.565 0.657 0.750 0.625 CB 1.662 9 residues pruned to eliminate duplicates Z: 10 4.168 1.531 0.734 0.639 0.778 0.556 CB 0.591 Z: 7 5.951 1.711 0.346 0.791 0.833 0.667 CB 0.980 Z: 6 9.676 1.867 0.629 0.845 0.800 0.600 CB 1.322 6 residues pruned to eliminate duplicates Z: 7 10.764 1.798 0.700 0.777 1.000 0.500 CB 1.126 7 residues pruned to eliminate duplicates Z: 8 8.379 1.625 0.471 0.678 1.000 0.571 CB 1.125 8 residues pruned to eliminate duplicates Z: 7 8.698 1.792 0.228 0.773 1.000 0.833 O 1.268 7 residues pruned to eliminate duplicates Z: 8 12.738 1.863 0.571 0.899 1.000 0.857 CB 1.177 16 residues pruned to eliminate duplicates Z: 7 3.949 1.984 -0.055 0.746 0.667 0.667 CB 1.035 7 residues pruned to eliminate duplicates Z: 8 13.636 1.924 0.853 0.792 1.000 0.571 CB 1.119 18 residues pruned to eliminate duplicates Z: 8 10.198 1.945 0.330 0.825 1.000 1.000 CB 1.125 8 residues pruned to eliminate duplicates Z: 8 6.283 1.781 0.552 0.537 0.714 0.429 N 1.160 8 residues pruned to eliminate duplicates Z: 6 11.214 1.947 0.915 0.684 0.800 0.400 CB 1.420 6 residues pruned to eliminate duplicates Z: 8 7.593 1.897 0.418 0.770 0.857 0.571 CB 0.980 8 residues pruned to eliminate duplicates Z: 20 10.072 1.541 0.734 0.368 0.842 0.211 CB 1.183 Z: 6 3.716 1.652 0.841 0.432 0.600 0.200 CB 0.977 Z: 6 3.372 1.701 0.513 0.192 0.600 0.200 O 1.410 Z: 8 7.189 1.903 0.605 0.510 0.571 0.429 N 1.541 Z: 6 7.278 1.883 0.187 0.679 0.800 0.600 O 1.545 6 residues pruned to eliminate duplicates Z: 7 4.237 1.666 0.305 0.566 0.667 0.333 O 1.120 7 residues pruned to eliminate duplicates Z: 11 4.356 1.743 0.231 0.377 0.800 0.500 CB 0.915 11 residues pruned to eliminate duplicates Z: 10 7.293 1.789 0.396 0.457 0.778 0.556 N 1.308 8 residues pruned to eliminate duplicates Z: 9 3.527 1.548 0.439 0.376 0.625 0.250 CB 1.023 Z: 8 3.276 1.456 0.315 0.614 0.571 0.429 N 1.017 7 residues pruned to eliminate duplicates Z: 11 4.819 1.669 0.268 0.467 0.800 0.200 CB 0.931 10 residues pruned to eliminate duplicates Z: 9 4.541 1.566 0.155 0.547 0.875 0.250 CB 0.970 10 residues pruned to eliminate duplicates Z: 6 2.501 1.819 0.471 0.290 0.400 0.400 N 1.324 6 residues pruned to eliminate duplicates Z: 12 3.208 1.664 0.425 0.116 0.545 0.364 CB 1.214 262 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 6 D: 8 E: 6 F: 9 G: 9 H: 6 I: 8 J: 7 K: 7 L: 7 M: 6 N: 8 O: 6 P: 6 Q: 6 R: 7 S: 11 T: 9 U: 9 V: 8 W: 14 X: 10 Y: 6 Z: 6 Z: 9 Z: 7 Z: 8 Z: 10 Z: 10 Z: 15 CC for partial structure against native data = 15.99 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.441, Connect. = 0.574 for dens.mod. cycle 1 = 0.300, Contrast = 0.504, Connect. = 0.597 for dens.mod. cycle 2 = 0.300, Contrast = 0.557, Connect. = 0.638 for dens.mod. cycle 3 = 0.300, Contrast = 0.560, Connect. = 0.647 for dens.mod. cycle 4 = 0.300, Contrast = 0.561, Connect. = 0.654 for dens.mod. cycle 5 = 0.300, Contrast = 0.561, Connect. = 0.659 for dens.mod. cycle 6 = 0.300, Contrast = 0.560, Connect. = 0.663 for dens.mod. cycle 7 = 0.300, Contrast = 0.560, Connect. = 0.666 for dens.mod. cycle 8 = 0.300, Contrast = 0.559, Connect. = 0.669 for dens.mod. cycle 9 = 0.300, Contrast = 0.558, Connect. = 0.671 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2480 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 627 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 5.140 1.692 0.313 0.261 0.692 0.385 CB 1.218 B: 6 6.984 1.955 0.795 0.514 0.600 0.400 N 1.464 C: 6 3.965 1.923 0.298 0.425 0.600 0.600 CB 1.280 D: 10 6.228 1.751 0.347 0.342 0.667 0.444 O 1.568 E: 6 3.058 1.765 0.092 0.286 0.800 0.600 CB 1.128 F: 7 4.278 1.766 0.363 0.378 0.667 0.333 CB 1.240 G: 9 4.439 1.553 0.483 0.410 0.875 0.375 CB 0.856 H: 11 6.909 1.680 0.489 0.429 0.800 0.500 N 1.175 I: 6 4.139 1.564 -0.142 0.680 1.000 0.600 N 1.170 J: 12 4.591 1.660 0.227 0.270 0.818 0.545 O 1.079 K: 7 4.435 1.875 0.259 0.642 0.667 0.667 N 1.007 L: 8 6.633 1.917 0.833 0.730 0.857 0.429 CB 0.677 M: 8 5.093 1.728 0.626 0.346 0.857 0.429 CB 0.945 N: 8 5.428 1.919 0.312 0.576 0.571 0.571 CB 1.325 9 residues pruned to eliminate duplicates O: 8 11.448 1.918 0.898 0.763 0.857 0.571 CB 1.098 8 residues pruned to eliminate duplicates P: 9 6.603 1.954 0.464 0.535 0.625 0.375 CB 1.262 Q: 10 4.739 1.572 0.497 0.222 0.889 0.444 CB 1.047 R: 9 9.485 1.667 0.326 0.732 1.000 1.000 N 1.232 S: 9 6.872 1.288 0.805 0.753 0.875 0.500 CB 0.953 T: 7 2.165 1.673 -0.235 0.537 0.833 0.833 CB 0.800 U: 8 4.450 1.463 0.527 0.470 0.714 0.429 CB 1.087 V: 12 2.764 1.643 0.471 0.249 0.545 0.455 CB 0.844 W: 7 7.893 1.886 0.222 0.636 0.833 0.500 CB 1.477 6 residues pruned to eliminate duplicates X: 7 5.022 1.720 0.466 0.314 0.833 0.500 CB 1.198 Y: 8 7.112 1.546 0.461 0.662 0.857 0.429 CB 1.194 Z: 7 4.506 1.292 0.301 0.777 1.000 0.833 N 0.858 Z: 23 3.263 1.501 0.342 0.144 0.591 0.318 CB 0.908 6 residues pruned to eliminate duplicates Z: 6 5.999 1.932 0.669 0.462 0.600 0.400 CB 1.441 6 residues pruned to eliminate duplicates Z: 7 5.025 1.724 1.078 0.250 0.667 0.333 CB 1.146 8 1.845 1.754 0.171 0.521 0.714 0.429 CB 0.465 ? Z: 9 4.153 1.552 0.584 0.190 0.625 0.250 O 1.384 Z: 16 3.297 1.461 0.424 0.248 0.667 0.467 CB 0.821 7 0.977 1.900 0.044 0.254 0.333 0.333 CB 0.800 ? 7 1.300 1.460 0.460 0.227 0.333 0.167 O 1.027 ? Z: 8 2.996 1.752 0.306 0.211 0.714 0.286 CB 0.975 Z: 8 2.991 1.704 0.324 0.368 0.571 0.429 CB 1.010 Z: 8 3.547 1.446 0.696 0.086 0.714 0.286 C 1.306 Z: 8 2.554 1.704 0.017 0.284 0.714 0.429 CB 0.994 Z: 9 4.744 1.800 0.350 0.228 0.750 0.250 CB 1.264 Z: 8 2.795 1.436 0.652 0.282 0.714 0.571 CB 0.798 Z: 8 7.646 1.462 0.477 0.815 1.000 0.857 CB 1.018 Z: 7 3.185 1.563 0.033 0.357 0.833 0.333 CB 1.127 Z: 7 3.525 2.027 -0.072 0.550 0.833 0.667 CB 0.874 7 residues pruned to eliminate duplicates Z: 6 4.113 1.531 0.687 0.383 0.800 0.400 CB 1.007 Z: 7 5.298 1.787 0.223 0.421 0.833 0.333 CB 1.289 8 residues pruned to eliminate duplicates Z: 7 7.117 1.650 0.460 0.777 1.000 0.833 CB 0.945 Z: 6 4.119 1.581 -0.134 0.792 1.000 0.600 CB 1.041 6 residues pruned to eliminate duplicates Z: 6 11.282 1.903 0.487 0.787 1.000 0.800 O 1.385 4 residues pruned to eliminate duplicates Z: 8 5.512 1.695 0.060 0.710 0.857 0.429 CB 1.119 Z: 8 2.924 1.441 0.834 0.242 0.714 0.714 CB 0.789 Z: 10 7.254 1.755 0.223 0.337 0.889 0.778 CB 1.515 Z: 6 6.436 1.862 0.539 0.788 0.800 0.400 CB 0.974 6 residues pruned to eliminate duplicates Z: 9 5.587 1.558 0.380 0.459 0.875 0.500 CB 1.095 Z: 9 3.588 1.518 0.049 0.299 0.875 0.250 CB 1.139 Z: 9 3.334 1.560 0.463 0.393 0.750 0.375 CB 0.771 Z: 7 8.629 1.684 0.769 0.803 1.000 0.833 CB 0.908 Z: 9 3.340 1.469 0.374 0.374 0.750 0.500 CB 0.893 Z: 7 3.404 1.567 0.116 0.364 0.833 0.333 N 1.104 Z: 6 2.313 1.532 0.328 0.343 0.600 0.600 CB 1.006 Z: 7 6.326 1.389 0.733 0.691 0.833 0.500 CB 1.081 Z: 8 4.311 1.848 0.097 0.278 0.857 0.429 CB 1.204 7 residues pruned to eliminate duplicates Z: 9 2.819 1.549 0.564 0.357 0.500 0.500 CB 0.960 7 1.622 1.624 -0.353 0.441 0.833 0.833 CB 0.804 ? Z: 10 4.808 1.331 0.680 0.637 0.667 0.222 N 0.945 Z: 11 5.301 1.504 0.257 0.352 0.900 0.500 CB 1.157 Z: 9 6.096 1.710 0.432 0.281 0.750 0.375 N 1.502 Z: 9 2.158 1.604 0.509 0.400 0.750 0.625 CB 0.467 Z: 7 5.020 1.692 0.324 0.361 1.000 0.833 N 1.063 Z: 6 2.761 1.362 0.820 0.294 0.600 0.400 N 1.045 Z: 8 3.029 1.530 0.383 0.290 0.714 0.429 N 0.958 Z: 9 4.721 1.524 0.517 0.353 0.625 0.250 N 1.355 Z: 6 5.866 1.773 0.111 0.664 1.000 0.800 CB 1.144 Z: 9 4.998 1.542 0.430 0.329 0.750 0.500 CB 1.289 6 1.804 1.224 0.359 0.431 0.800 0.400 O 0.651 ? Z: 6 4.768 1.508 0.172 0.682 0.800 0.600 O 1.276 Z: 6 3.266 1.253 0.164 0.453 1.000 0.600 O 1.051 Z: 7 2.810 1.260 0.953 0.281 0.667 0.500 CB 0.896 Z: 9 5.300 1.417 0.203 0.521 1.000 0.750 CB 1.076 Z: 11 3.773 1.473 0.398 0.291 0.700 0.400 CB 1.047 5 residues pruned to eliminate duplicates 6 0.954 1.567 -0.074 0.158 0.400 0.400 CB 1.118 ? Z: 7 3.716 1.441 0.253 0.355 0.833 0.500 N 1.180 Z: 6 4.531 1.256 0.689 0.777 1.000 0.800 CB 0.748 6 0.883 1.569 0.188 0.100 0.400 0.400 CB 0.883 ? Z: 8 3.676 1.558 0.241 0.236 1.000 0.714 CB 0.977 Z: 7 3.065 1.173 0.728 0.373 0.667 0.500 N 1.061 Z: 17 2.922 1.424 0.449 0.208 0.500 0.375 N 1.001 6 1.315 1.135 0.264 0.294 0.600 0.600 N 0.860 ? Z: 8 2.724 1.461 0.367 0.204 0.714 0.429 CB 1.025 Z: 7 3.343 1.446 0.490 0.276 0.667 0.500 CB 1.224 Z: 7 5.753 1.522 0.456 0.602 0.833 0.833 CB 1.154 Z: 6 2.917 1.684 0.476 0.297 0.600 0.400 CB 1.097 6 1.801 1.401 0.056 0.462 0.800 0.600 CB 0.707 ? Z: 7 3.163 1.484 0.205 0.383 0.833 0.500 CB 0.981 Z: 8 6.478 1.491 0.254 0.715 0.857 0.857 O 1.257 6 residues pruned to eliminate duplicates 7 1.410 1.409 0.248 0.326 0.667 0.500 CB 0.595 ? Z: 6 5.666 1.466 0.544 0.557 0.800 0.200 O 1.325 Z: 7 3.961 1.364 0.250 0.342 1.000 0.500 N 1.126 Z: 10 5.699 1.515 0.445 0.362 0.889 0.444 N 1.132 Z: 7 6.189 1.439 0.670 0.382 1.000 0.500 CB 1.192 6 1.254 1.056 0.649 0.310 0.800 0.600 N 0.496 ? Z: 7 2.539 1.313 0.451 0.400 0.667 0.333 CB 0.906 Z: 7 3.013 1.250 0.165 0.682 1.000 0.500 CB 0.715 7 residues pruned to eliminate duplicates Z: 13 5.872 1.656 0.358 0.457 0.750 0.500 CB 1.050 9 residues pruned to eliminate duplicates Z: 12 2.086 1.546 0.184 0.162 0.545 0.273 CB 0.951 6 1.641 1.207 0.357 0.332 0.600 0.400 O 0.897 ? Z: 9 2.302 1.533 0.758 0.185 0.500 0.250 CB 0.881 Z: 11 6.053 1.610 0.512 0.353 0.800 0.500 CB 1.152 Z: 6 8.103 1.568 0.522 0.749 1.000 0.600 O 1.216 Z: 6 2.001 1.508 0.085 0.545 0.800 0.400 CB 0.654 6 1.885 1.538 0.583 0.392 0.800 0.600 CB 0.486 ? Z: 11 4.321 1.614 0.132 0.316 0.700 0.200 CB 1.309 11 residues pruned to eliminate duplicates Z: 7 3.502 1.775 -0.126 0.372 0.833 0.500 CB 1.269 Z: 9 3.154 1.326 0.177 0.303 0.875 0.375 N 1.018 Z: 13 3.468 1.393 0.844 0.307 0.583 0.167 CB 0.828 Z: 7 3.075 1.763 0.153 0.542 0.667 0.500 CB 0.889 8 1.685 1.349 0.225 0.072 0.857 0.571 CB 0.786 ? 6 1.972 1.323 0.573 0.360 0.800 0.400 CB 0.616 ? Z: 8 4.479 1.519 0.364 0.877 0.857 0.571 CB 0.692 8 residues pruned to eliminate duplicates Z: 8 2.968 1.262 0.443 0.313 0.714 0.429 N 1.061 Z: 6 2.617 1.219 0.454 0.637 0.800 0.400 CB 0.726 Using tripeptides from previous cycle as seeds Z: 7 6.130 1.462 0.513 0.711 0.833 0.500 N 1.121 Z: 11 7.018 1.581 0.378 0.598 0.900 0.400 N 1.031 7 residues pruned to eliminate duplicates Z: 6 5.738 1.640 0.243 0.668 1.000 0.400 N 1.078 6 residues pruned to eliminate duplicates Z: 13 10.192 1.637 0.370 0.460 1.000 0.500 N 1.367 11 residues pruned to eliminate duplicates Z: 10 10.182 1.688 0.596 0.649 0.889 0.556 N 1.234 10 residues pruned to eliminate duplicates Z: 8 2.540 1.473 0.147 0.347 0.571 0.429 N 1.174 6 1.989 1.618 0.420 0.149 0.600 0.200 CB 0.994 ? Z: 7 5.433 1.569 0.965 0.541 0.667 0.500 N 1.037 Z: 7 5.486 1.597 0.721 0.509 0.667 0.667 O 1.212 7 residues pruned to eliminate duplicates Z: 9 3.026 1.611 0.636 0.220 0.625 0.000 CB 0.901 Z: 7 3.514 1.321 0.907 0.375 0.667 0.167 O 0.976 9 residues pruned to eliminate duplicates Z: 6 2.684 1.535 -0.024 0.415 0.800 0.600 CB 1.094 Z: 7 2.824 1.481 0.706 0.367 0.667 0.500 CB 0.790 Z: 6 3.413 1.705 0.320 0.508 0.600 0.400 CB 1.121 Z: 6 3.729 1.648 0.430 0.177 0.800 0.600 CB 1.307 Z: 6 3.654 1.465 -0.070 0.796 1.000 0.800 O 0.926 Z: 7 4.578 1.315 0.369 0.807 1.000 1.000 CB 0.795 7 residues pruned to eliminate duplicates Z: 9 5.032 1.655 0.200 0.296 0.875 0.375 CB 1.286 Z: 6 4.591 1.669 0.477 0.427 1.000 0.800 CB 0.899 5 residues pruned to eliminate duplicates Z: 7 6.247 1.670 0.197 0.516 1.000 1.000 O 1.255 7 residues pruned to eliminate duplicates Z: 6 3.882 1.764 -0.102 0.348 1.000 0.600 O 1.292 6 residues pruned to eliminate duplicates Z: 10 7.333 2.091 0.077 0.488 0.778 0.444 CB 1.413 9 residues pruned to eliminate duplicates Z: 7 4.000 1.620 0.281 0.405 0.833 0.667 N 1.043 7 residues pruned to eliminate duplicates Z: 9 5.272 2.032 0.204 0.507 1.000 0.625 CB 0.757 9 residues pruned to eliminate duplicates Z: 11 6.031 1.980 0.447 0.375 0.700 0.400 CB 1.086 11 residues pruned to eliminate duplicates Z: 11 8.522 1.959 0.487 0.392 0.900 0.400 CB 1.152 10 residues pruned to eliminate duplicates Z: 9 10.864 2.165 0.314 0.761 0.750 0.625 CB 1.428 7 residues pruned to eliminate duplicates Z: 10 12.939 1.985 0.317 0.770 1.000 0.778 CB 1.299 9 residues pruned to eliminate duplicates Z: 8 11.539 1.886 0.357 0.839 1.000 0.286 CB 1.273 8 residues pruned to eliminate duplicates Z: 7 12.222 2.172 0.455 0.629 1.000 0.333 CB 1.398 7 residues pruned to eliminate duplicates Z: 6 7.864 2.312 0.400 0.625 0.800 0.600 CB 1.207 6 residues pruned to eliminate duplicates Z: 6 14.448 2.022 1.151 0.658 1.000 0.600 CB 1.282 6 residues pruned to eliminate duplicates Z: 7 15.981 1.842 1.085 0.831 1.000 0.667 CB 1.276 7 residues pruned to eliminate duplicates Z: 6 8.191 1.658 0.583 0.736 1.000 0.600 CB 1.129 Z: 8 6.207 1.334 0.283 0.685 1.000 0.429 CA 1.157 4 residues pruned to eliminate duplicates Z: 6 4.652 1.716 0.381 0.730 0.800 0.800 CB 0.892 6 residues pruned to eliminate duplicates Z: 7 2.014 1.434 0.546 0.401 0.667 0.500 CB 0.617 7 residues pruned to eliminate duplicates Z: 6 4.342 1.778 0.738 0.526 0.600 0.600 CB 1.021 7 residues pruned to eliminate duplicates Z: 7 3.612 1.613 0.268 0.359 0.667 0.167 O 1.259 5 residues pruned to eliminate duplicates Z: 7 8.829 1.897 0.830 0.698 0.833 0.667 CB 1.040 Z: 8 8.756 1.720 0.735 0.803 0.857 0.571 CB 0.993 7 residues pruned to eliminate duplicates Z: 7 7.339 1.724 0.882 0.770 0.833 0.500 CB 0.872 7 residues pruned to eliminate duplicates Z: 10 8.042 1.639 0.658 0.694 0.778 0.333 CB 1.062 9 residues pruned to eliminate duplicates Z: 8 10.295 1.798 0.980 0.769 0.857 0.714 CB 1.005 8 residues pruned to eliminate duplicates Z: 9 8.802 1.807 0.545 0.715 0.750 0.625 CB 1.223 9 residues pruned to eliminate duplicates Z: 11 10.111 1.714 0.351 0.574 1.000 0.400 CB 1.286 Z: 11 10.837 1.731 0.310 0.752 0.900 0.600 CB 1.342 11 residues pruned to eliminate duplicates Z: 11 11.617 1.623 0.852 0.790 0.900 0.700 CB 1.052 11 residues pruned to eliminate duplicates Z: 9 9.510 1.841 0.292 0.759 0.875 0.375 CB 1.284 9 residues pruned to eliminate duplicates Z: 8 5.883 1.940 0.732 0.355 0.571 0.143 CB 1.354 8 residues pruned to eliminate duplicates Z: 12 5.783 1.777 0.370 0.284 0.727 0.273 CB 1.257 12 residues pruned to eliminate duplicates Z: 16 6.175 1.663 0.511 0.433 0.733 0.533 CB 0.927 13 residues pruned to eliminate duplicates Z: 12 9.277 1.706 0.414 0.608 0.909 0.455 CB 1.151 13 residues pruned to eliminate duplicates Z: 9 5.997 1.685 0.854 0.532 0.500 0.125 CB 1.316 8 residues pruned to eliminate duplicates Z: 6 3.255 1.799 0.290 0.161 0.600 0.400 CB 1.581 7 residues pruned to eliminate duplicates 6 1.968 1.566 0.475 0.558 0.600 0.200 CB 0.600 ? Z: 9 5.520 1.434 0.335 0.769 1.000 0.625 O 0.803 Z: 6 4.865 1.724 0.233 0.663 0.800 0.600 O 1.100 6 residues pruned to eliminate duplicates Z: 9 5.854 1.498 0.359 0.498 0.875 0.625 CB 1.164 9 residues pruned to eliminate duplicates Z: 8 8.306 2.174 0.200 0.791 0.571 0.571 CB 1.631 Z: 10 13.720 2.017 0.375 0.887 0.889 0.667 CB 1.338 8 residues pruned to eliminate duplicates Z: 7 10.541 2.268 0.225 0.733 0.667 0.333 CB 1.885 7 residues pruned to eliminate duplicates Z: 7 4.851 2.254 0.123 0.553 0.500 0.167 CB 1.486 7 residues pruned to eliminate duplicates Z: 8 11.682 2.129 0.522 0.668 0.714 0.571 CB 1.634 10 residues pruned to eliminate duplicates Z: 10 20.125 1.995 0.848 0.842 0.889 0.889 CB 1.526 8 residues pruned to eliminate duplicates Z: 9 18.807 2.178 0.435 0.827 0.875 0.625 CB 1.832 9 residues pruned to eliminate duplicates Z: 6 11.289 2.084 0.287 0.762 1.000 0.400 CB 1.492 8 residues pruned to eliminate duplicates Z: 6 6.751 1.782 0.381 0.858 0.800 0.400 O 1.129 6 residues pruned to eliminate duplicates Z: 7 9.621 1.812 0.468 0.719 1.000 0.500 CB 1.211 7 residues pruned to eliminate duplicates Z: 6 10.406 1.880 0.489 0.697 1.000 0.600 CB 1.388 5 residues pruned to eliminate duplicates Z: 7 8.518 1.767 0.110 0.758 1.000 0.833 O 1.409 6 residues pruned to eliminate duplicates Z: 8 9.875 1.909 0.343 0.731 0.857 0.571 N 1.380 8 residues pruned to eliminate duplicates Z: 8 10.373 1.894 0.660 0.836 0.857 0.714 CB 1.089 8 residues pruned to eliminate duplicates Z: 8 8.853 1.760 0.386 0.674 0.857 0.286 CB 1.364 8 residues pruned to eliminate duplicates Z: 6 11.105 2.053 0.500 0.708 0.800 0.200 N 1.668 Z: 9 12.709 1.789 0.687 0.769 1.000 0.625 CB 1.173 14 residues pruned to eliminate duplicates Z: 8 12.862 1.979 0.388 0.862 1.000 0.714 CB 1.299 8 residues pruned to eliminate duplicates Z: 7 5.223 2.249 -0.257 0.409 0.833 0.667 CB 1.685 Z: 9 8.183 1.853 0.191 0.543 0.875 0.750 N 1.436 16 residues pruned to eliminate duplicates Z: 8 9.269 2.053 0.247 0.586 0.857 0.714 CB 1.470 9 residues pruned to eliminate duplicates Z: 7 7.603 1.964 0.011 0.794 0.833 0.667 CB 1.450 7 residues pruned to eliminate duplicates Z: 9 6.290 2.015 0.215 0.430 0.750 0.625 N 1.303 Z: 9 7.863 1.758 0.206 0.656 0.750 0.625 N 1.513 17 residues pruned to eliminate duplicates Z: 10 9.801 1.761 0.345 0.718 0.889 0.667 N 1.275 11 residues pruned to eliminate duplicates Z: 6 5.695 1.430 0.594 0.570 1.000 0.600 O 1.044 Z: 8 4.065 1.476 0.230 0.510 0.714 0.286 N 1.174 8 residues pruned to eliminate duplicates Z: 6 2.222 1.516 0.459 0.398 0.600 0.600 CB 0.834 6 residues pruned to eliminate duplicates Z: 10 4.202 1.636 0.086 0.524 0.778 0.444 CB 0.990 Z: 6 4.125 1.355 0.269 0.673 1.000 0.600 N 0.915 6 residues pruned to eliminate duplicates Z: 8 2.613 1.772 -0.047 0.266 0.571 0.286 CB 1.337 Z: 9 4.185 1.501 0.429 0.511 0.750 0.375 CB 0.910 9 residues pruned to eliminate duplicates Z: 8 3.367 1.700 0.230 0.412 0.857 0.286 CB 0.779 Z: 8 6.182 1.437 0.866 0.484 0.714 0.429 O 1.240 255 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 10 D: 9 E: 7 F: 9 G: 9 H: 15 I: 7 J: 6 K: 8 L: 13 M: 11 N: 13 O: 11 P: 7 Q: 6 R: 11 S: 10 T: 11 U: 9 V: 14 W: 9 X: 10 Y: 8 Z: 9 Z: 9 CC for partial structure against native data = 13.48 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.434, Connect. = 0.567 for dens.mod. cycle 1 = 0.300, Contrast = 0.498, Connect. = 0.587 for dens.mod. cycle 2 = 0.300, Contrast = 0.547, Connect. = 0.628 for dens.mod. cycle 3 = 0.300, Contrast = 0.550, Connect. = 0.639 for dens.mod. cycle 4 = 0.300, Contrast = 0.553, Connect. = 0.648 for dens.mod. cycle 5 = 0.300, Contrast = 0.555, Connect. = 0.655 for dens.mod. cycle 6 = 0.300, Contrast = 0.556, Connect. = 0.659 for dens.mod. cycle 7 = 0.300, Contrast = 0.556, Connect. = 0.663 for dens.mod. cycle 8 = 0.300, Contrast = 0.556, Connect. = 0.666 for dens.mod. cycle 9 = 0.300, Contrast = 0.556, Connect. = 0.668 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2522 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 626 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 4.771 1.951 0.119 0.430 0.833 0.500 CB 1.151 B: 9 4.150 1.771 0.619 0.350 0.625 0.625 CB 0.963 C: 8 2.557 1.891 -0.115 0.319 0.857 0.429 CB 0.822 D: 6 8.302 2.101 0.205 0.622 1.000 0.600 CB 1.308 E: 7 9.054 2.186 0.722 0.774 0.833 0.667 CB 0.925 F: 9 17.941 2.049 0.429 0.786 1.000 0.750 CB 1.685 G: 8 2.074 1.537 0.154 0.384 0.571 0.429 CB 0.875 H: 7 7.841 2.174 0.487 0.605 0.667 0.500 CB 1.344 I: 6 5.830 1.546 0.270 0.825 1.000 1.000 N 1.002 J: 6 5.610 1.711 0.405 0.468 0.800 0.400 N 1.348 K: 8 3.384 1.520 0.193 0.363 0.857 0.571 CB 0.953 L: 6 4.936 1.732 0.181 0.484 0.800 0.600 CB 1.371 M: 10 4.064 1.615 0.418 0.286 0.667 0.556 CB 1.129 N: 8 2.113 1.473 0.230 0.311 0.571 0.286 CB 0.951 O: 7 4.259 1.706 0.014 0.404 1.000 1.000 CB 1.111 P: 7 4.301 1.444 0.363 0.360 1.000 0.500 CB 1.037 Q: 6 3.746 1.734 0.565 0.100 0.800 0.200 CB 1.286 R: 6 3.761 1.593 0.401 0.296 1.000 0.600 CB 0.948 6 1.762 1.634 -0.078 0.279 0.800 0.400 CB 0.840 ? S: 7 4.168 1.914 0.193 0.339 0.667 0.667 CB 1.333 T: 6 2.731 1.370 0.075 0.727 0.800 0.800 O 0.844 U: 14 4.990 1.779 0.132 0.310 0.692 0.385 CB 1.225 V: 8 9.629 1.729 0.533 0.775 0.857 0.714 CB 1.257 W: 7 8.979 1.674 0.818 0.754 0.833 0.667 O 1.153 7 residues pruned to eliminate duplicates X: 6 3.407 1.641 -0.236 0.704 1.000 0.400 CB 1.009 4 residues pruned to eliminate duplicates Y: 7 4.620 2.107 0.167 0.537 0.667 0.333 CB 1.110 Z: 6 2.681 1.613 0.567 0.312 0.800 0.600 CB 0.731 Z: 13 5.500 1.716 0.586 0.223 0.583 0.333 CB 1.383 Z: 6 2.698 1.176 0.728 0.442 0.600 0.400 CB 1.050 Z: 11 10.006 1.739 0.437 0.735 0.900 0.800 CB 1.139 9 residues pruned to eliminate duplicates Z: 6 2.848 1.642 0.077 0.390 0.800 0.600 CB 1.011 Z: 8 9.323 1.809 0.850 0.422 0.857 0.286 CB 1.332 Z: 6 6.016 1.597 0.556 0.377 1.000 0.400 N 1.235 16 residues pruned to eliminate duplicates Z: 9 6.286 1.756 0.390 0.458 0.625 0.500 CB 1.521 9 1.505 1.350 0.742 0.241 0.375 0.250 CB 0.815 ? Z: 9 3.376 1.565 0.126 0.280 0.750 0.500 N 1.159 Z: 6 6.423 1.634 0.646 0.547 0.800 0.600 N 1.275 Z: 7 3.626 1.398 0.298 0.298 1.000 0.333 O 1.022 Z: 6 3.473 1.370 0.737 0.702 0.600 0.400 O 0.904 Z: 8 7.217 1.313 0.567 0.827 1.000 0.714 N 1.000 Z: 7 2.684 1.806 0.400 0.244 0.500 0.333 O 1.165 7 residues pruned to eliminate duplicates Z: 11 7.099 1.570 0.318 0.382 0.900 0.600 CB 1.367 Z: 11 8.612 1.686 0.138 0.612 1.000 0.600 N 1.277 Z: 6 2.007 1.770 0.175 0.100 0.600 0.600 CB 1.199 Z: 6 2.704 1.557 -0.005 0.448 0.800 0.400 CB 1.029 Z: 7 6.835 1.393 0.988 0.840 0.833 0.667 CB 0.902 Z: 11 3.601 1.489 0.351 0.310 0.600 0.400 CB 1.165 Z: 11 3.749 1.655 0.050 0.358 0.700 0.500 CB 1.136 Z: 9 4.553 1.741 0.393 0.351 0.500 0.250 O 1.559 Z: 10 10.372 1.936 0.539 0.791 0.889 0.889 CB 1.011 Z: 8 4.127 1.690 0.045 0.369 0.714 0.429 N 1.422 Z: 8 5.152 1.704 -0.022 0.341 1.000 0.429 O 1.390 Z: 7 3.865 1.848 0.202 0.442 0.667 0.500 CB 1.131 8 1.694 1.416 0.153 0.427 0.714 0.571 CB 0.593 ? Z: 8 2.799 1.697 0.224 0.380 0.857 0.286 CB 0.675 6 residues pruned to eliminate duplicates Z: 6 5.355 1.672 0.585 0.440 0.800 0.600 O 1.202 Z: 8 6.205 2.016 0.169 0.524 0.857 0.714 CB 1.134 8 residues pruned to eliminate duplicates Z: 11 7.921 1.693 0.353 0.332 0.900 0.500 O 1.460 Z: 9 3.617 1.639 0.063 0.500 0.625 0.625 CB 1.174 7 residues pruned to eliminate duplicates Z: 6 7.841 1.732 0.581 0.615 1.000 0.800 CB 1.149 Z: 7 5.624 1.619 0.214 0.596 1.000 0.667 CB 1.065 6 residues pruned to eliminate duplicates Z: 9 4.154 1.669 0.401 0.171 0.750 0.625 CB 1.248 Z: 10 3.966 1.696 0.209 0.473 0.667 0.444 CB 0.993 9 residues pruned to eliminate duplicates Z: 8 5.828 1.493 0.379 0.747 0.857 0.714 CB 1.001 6 1.621 1.522 -0.171 0.487 0.600 0.600 CB 0.971 ? Z: 10 5.495 1.717 0.406 0.364 0.667 0.333 CB 1.316 Z: 8 5.306 1.930 0.234 0.291 0.857 0.429 CB 1.242 Z: 8 6.289 1.637 0.582 0.364 0.857 0.429 CB 1.240 Z: 11 6.105 1.623 0.188 0.342 1.000 0.800 O 1.189 Z: 11 5.162 1.551 0.561 0.253 0.700 0.400 N 1.279 11 residues pruned to eliminate duplicates Z: 8 2.137 1.561 0.323 0.214 0.571 0.429 CB 0.958 Z: 7 3.851 1.549 0.098 0.368 0.833 0.500 CB 1.278 Z: 8 3.765 1.246 0.290 0.591 0.857 0.857 O 0.947 Z: 10 4.839 1.566 0.296 0.308 0.889 0.667 CB 1.106 9 1.937 1.653 0.571 0.163 0.375 0.375 CB 1.061 ? Z: 8 2.952 1.414 0.651 0.228 0.571 0.429 CA 1.149 Z: 7 2.524 1.370 0.122 0.380 0.833 0.667 N 0.914 Z: 9 3.403 1.643 0.794 0.272 0.500 0.500 CB 1.057 6 1.943 1.358 0.533 0.535 0.600 0.400 O 0.671 ? Z: 11 3.531 1.539 0.016 0.399 0.700 0.400 CB 1.135 Z: 6 3.459 1.565 0.169 0.397 0.800 0.800 O 1.179 6 1.325 1.406 0.670 0.100 0.400 0.200 CB 1.052 ? Z: 6 5.352 1.906 0.662 0.291 0.800 0.400 CB 1.195 6 residues pruned to eliminate duplicates Z: 7 2.117 1.406 0.360 0.083 0.833 0.333 O 0.930 Z: 7 2.687 1.541 0.052 0.306 0.667 0.500 CB 1.258 Z: 11 2.586 1.565 0.068 0.146 0.600 0.400 CB 1.263 6 1.870 1.511 0.456 0.702 0.600 0.600 CB 0.527 ? Z: 6 7.515 1.696 1.050 0.450 0.800 0.600 CB 1.273 Z: 9 4.404 1.446 0.110 0.391 0.875 0.500 CB 1.243 Z: 11 2.667 1.210 0.459 0.375 0.900 0.500 CB 0.607 Z: 6 3.356 1.474 0.309 0.283 0.800 0.600 CB 1.241 Z: 9 2.229 1.419 0.471 0.120 0.625 0.125 CB 0.974 Z: 9 4.140 1.469 0.565 0.337 0.750 0.500 CB 1.014 Z: 8 3.596 1.487 0.160 0.428 0.857 0.571 CB 0.990 8 residues pruned to eliminate duplicates Z: 6 7.114 1.692 0.405 0.422 1.000 0.600 N 1.452 Z: 8 3.064 1.475 0.624 0.228 0.857 0.286 CB 0.774 Z: 8 2.262 1.370 0.380 0.210 0.571 0.571 O 1.114 Z: 7 4.153 1.433 0.806 0.286 0.667 0.333 C 1.251 Z: 6 3.698 1.627 0.605 0.297 0.800 0.600 CB 0.993 Z: 6 8.461 1.779 1.185 0.630 0.800 0.800 N 1.077 Z: 8 4.849 2.012 0.190 0.250 0.714 0.286 CB 1.428 Z: 6 3.438 1.213 0.710 0.487 0.800 0.800 O 0.938 Z: 6 2.266 1.393 0.078 0.470 0.800 0.600 N 0.870 6 1.638 1.656 0.291 0.290 0.600 0.400 CB 0.723 ? 6 1.928 1.584 0.003 0.310 0.600 0.600 O 1.116 ? Z: 10 6.901 1.613 0.289 0.750 0.889 0.333 CB 0.996 Z: 6 2.924 1.546 0.202 0.274 0.800 0.400 CB 1.137 Z: 10 2.925 1.673 0.188 0.290 0.556 0.333 CB 1.117 Z: 6 4.408 1.186 0.560 0.777 1.000 0.800 N 0.834 7 0.317 1.151 0.421 0.277 0.833 0.667 CB 0.122 ? Z: 8 4.517 1.543 0.200 0.516 0.714 0.571 CB 1.271 Z: 8 3.759 1.604 0.104 0.337 0.857 0.571 CB 1.119 Z: 8 3.781 1.276 0.695 0.494 0.714 0.286 O 0.931 Z: 8 3.354 1.439 0.368 0.443 0.714 0.429 CB 0.956 Z: 10 3.338 1.492 0.444 0.180 0.667 0.444 O 1.139 5 residues pruned to eliminate duplicates Z: 7 3.293 1.478 0.942 0.127 0.833 0.333 N 0.897 6 1.705 1.335 -0.126 0.290 1.000 0.400 CB 0.827 ? Z: 6 3.165 1.679 0.433 0.177 0.600 0.400 CB 1.448 Z: 6 2.429 1.415 0.305 0.329 0.800 0.400 CB 0.887 Z: 6 2.932 1.679 -0.200 0.385 0.800 0.600 CB 1.380 Z: 6 3.087 1.679 0.521 0.212 0.600 0.200 O 1.266 Z: 6 3.275 1.494 0.739 0.276 0.600 0.400 N 1.211 Z: 8 2.671 1.305 0.112 0.445 1.000 0.429 CB 0.737 6 1.313 1.194 0.110 0.423 0.800 0.400 N 0.600 ? Z: 10 4.750 1.532 0.557 0.358 0.778 0.444 CB 0.995 Z: 7 2.851 1.367 0.411 0.267 0.833 0.667 CB 0.943 Z: 6 2.285 1.183 0.523 0.454 0.600 0.400 O 0.991 Z: 9 3.053 1.340 0.492 0.427 0.750 0.375 CB 0.777 6 1.914 1.239 0.232 0.437 0.600 0.600 N 0.998 ? Z: 6 4.451 1.836 -0.054 0.743 0.800 0.600 CB 1.152 Using tripeptides from previous cycle as seeds Z: 6 4.790 1.707 0.049 0.373 1.000 0.600 CB 1.371 Z: 7 3.140 1.686 -0.085 0.332 0.833 0.167 O 1.199 Z: 6 3.498 1.625 0.606 0.186 0.800 0.200 CB 1.093 Z: 6 4.874 1.691 0.468 0.415 0.800 0.800 CB 1.199 5 residues pruned to eliminate duplicates Z: 9 4.993 1.393 0.736 0.512 0.875 0.625 CB 0.825 Z: 6 3.160 1.444 0.553 0.333 0.800 0.200 CB 0.945 7 residues pruned to eliminate duplicates Z: 7 2.438 1.134 0.522 0.380 0.833 0.500 O 0.787 Z: 6 2.027 1.619 -0.313 0.538 0.800 0.400 CB 0.981 Z: 6 2.621 1.689 -0.067 0.552 0.800 0.200 CB 0.884 6 residues pruned to eliminate duplicates Z: 6 4.462 1.605 0.290 0.602 1.000 0.600 CB 0.874 6 residues pruned to eliminate duplicates Z: 7 7.205 1.428 0.733 0.751 1.000 0.833 N 0.950 6 residues pruned to eliminate duplicates Z: 7 5.207 1.487 0.295 0.552 1.000 1.000 O 1.049 Z: 8 3.332 1.834 0.090 0.254 0.857 0.429 CB 0.975 6 residues pruned to eliminate duplicates Z: 6 4.708 1.905 -0.072 0.405 1.000 0.800 CB 1.316 7 residues pruned to eliminate duplicates Z: 6 3.320 1.567 0.402 0.248 0.800 0.000 O 1.129 Z: 6 3.462 1.595 -0.004 0.583 0.800 0.400 N 1.125 6 residues pruned to eliminate duplicates Z: 7 4.188 1.707 0.522 0.287 0.667 0.667 CB 1.255 2 residues pruned to eliminate duplicates Z: 6 3.875 1.640 0.426 0.414 0.600 0.200 CB 1.352 6 residues pruned to eliminate duplicates Z: 10 5.879 1.440 0.717 0.554 0.778 0.556 N 0.967 Z: 6 9.725 1.740 0.416 0.751 1.000 1.000 N 1.411 6 residues pruned to eliminate duplicates Z: 7 10.147 1.733 0.645 0.715 0.833 0.500 N 1.435 8 residues pruned to eliminate duplicates Z: 9 3.082 1.857 0.173 0.297 0.500 0.500 CB 1.254 9 residues pruned to eliminate duplicates Z: 9 4.646 1.711 0.304 0.332 0.750 0.375 CB 1.180 9 residues pruned to eliminate duplicates Z: 9 7.062 1.858 0.296 0.469 0.750 0.500 N 1.426 8 residues pruned to eliminate duplicates Z: 6 3.480 1.278 0.785 0.403 0.800 0.600 N 0.945 Z: 6 2.919 1.547 0.428 0.552 0.600 0.600 O 0.935 Z: 7 3.153 1.623 0.425 0.478 0.667 0.333 CB 0.854 6 residues pruned to eliminate duplicates Z: 7 5.576 1.650 0.210 0.578 1.000 0.667 CB 1.058 6 residues pruned to eliminate duplicates Z: 7 4.766 1.689 0.474 0.470 1.000 0.667 CB 0.805 13 residues pruned to eliminate duplicates Z: 9 10.520 2.149 0.345 0.786 0.875 0.500 CB 1.144 Z: 8 7.134 2.312 -0.200 0.738 0.857 0.571 CB 1.374 8 residues pruned to eliminate duplicates Z: 10 7.389 2.119 0.025 0.495 0.778 0.667 CB 1.466 8 residues pruned to eliminate duplicates Z: 8 10.890 2.199 0.088 0.876 1.000 0.857 CB 1.250 8 residues pruned to eliminate duplicates Z: 9 10.380 2.250 0.330 0.595 0.875 0.375 CB 1.280 11 residues pruned to eliminate duplicates Z: 8 10.436 2.218 0.331 0.698 0.857 0.714 CB 1.302 8 residues pruned to eliminate duplicates Z: 7 6.874 1.943 0.667 0.567 0.667 0.333 N 1.218 7 residues pruned to eliminate duplicates Z: 7 9.884 2.308 0.334 0.638 0.833 0.500 CB 1.383 8 residues pruned to eliminate duplicates Z: 9 7.293 1.578 0.425 0.604 1.000 0.250 CB 1.039 Z: 10 8.827 1.594 0.560 0.732 0.889 0.333 CB 1.080 9 residues pruned to eliminate duplicates Z: 9 6.928 1.555 0.453 0.700 0.875 0.375 CB 1.032 9 residues pruned to eliminate duplicates Z: 6 2.730 1.594 0.149 0.688 0.800 0.600 CB 0.701 6 residues pruned to eliminate duplicates Z: 6 2.739 1.479 0.345 0.480 0.600 0.400 CB 1.048 6 residues pruned to eliminate duplicates Z: 8 3.733 1.411 0.943 0.367 0.857 0.143 CB 0.692 4 residues pruned to eliminate duplicates Z: 7 9.125 1.762 0.926 0.799 0.833 0.500 CB 1.015 7 residues pruned to eliminate duplicates Z: 9 3.872 1.714 0.763 0.500 0.500 0.250 CB 0.906 Z: 8 7.713 1.810 0.660 0.785 0.714 0.571 CB 1.057 17 residues pruned to eliminate duplicates Z: 7 8.256 1.809 0.562 0.755 0.833 0.500 CB 1.140 7 residues pruned to eliminate duplicates Z: 8 7.094 1.653 0.925 0.742 0.857 0.571 CB 0.791 8 residues pruned to eliminate duplicates Z: 10 4.667 1.471 0.683 0.351 0.667 0.333 N 1.108 8 residues pruned to eliminate duplicates Z: 7 9.473 1.712 0.468 0.708 0.833 0.500 CB 1.528 9 residues pruned to eliminate duplicates Z: 10 10.392 1.708 0.551 0.750 0.889 0.444 CB 1.177 10 residues pruned to eliminate duplicates Z: 8 10.311 1.761 0.645 0.679 0.857 0.571 CB 1.331 9 residues pruned to eliminate duplicates Z: 8 5.242 1.547 0.906 0.609 0.857 0.571 CB 0.707 8 residues pruned to eliminate duplicates Z: 12 6.646 1.637 0.670 0.434 0.636 0.273 CB 1.233 12 residues pruned to eliminate duplicates Z: 9 5.487 1.746 0.398 0.569 0.750 0.250 CB 0.991 9 residues pruned to eliminate duplicates Z: 11 7.612 1.678 0.396 0.722 0.800 0.500 CB 1.051 11 residues pruned to eliminate duplicates Z: 11 5.979 1.532 0.950 0.431 0.600 0.400 CB 1.132 8 residues pruned to eliminate duplicates Z: 8 7.645 1.664 0.628 0.695 0.857 0.571 CB 1.041 7 residues pruned to eliminate duplicates Z: 6 6.009 1.265 1.099 0.668 0.800 0.400 N 1.083 Z: 8 5.693 1.580 0.260 0.723 0.857 0.857 O 1.032 Z: 8 5.834 1.620 0.187 0.714 0.857 0.714 O 1.102 8 residues pruned to eliminate duplicates Z: 9 6.390 1.489 0.397 0.669 0.875 0.625 CB 1.062 8 residues pruned to eliminate duplicates Z: 9 16.608 2.070 0.576 0.824 0.875 0.750 CB 1.553 9 residues pruned to eliminate duplicates Z: 9 11.802 2.056 0.520 0.595 0.750 0.625 CB 1.626 9 residues pruned to eliminate duplicates Z: 9 11.032 2.038 0.535 0.561 0.875 0.500 CB 1.344 9 residues pruned to eliminate duplicates Z: 7 9.407 2.250 0.601 0.473 0.833 0.333 CB 1.315 7 residues pruned to eliminate duplicates Z: 7 17.141 2.254 0.704 0.708 0.833 0.500 CB 1.810 8 residues pruned to eliminate duplicates Z: 9 17.431 2.109 0.691 0.778 0.875 0.750 CB 1.545 9 residues pruned to eliminate duplicates Z: 9 11.968 2.012 0.714 0.678 0.875 0.625 CB 1.190 10 residues pruned to eliminate duplicates Z: 12 14.049 1.769 0.542 0.883 0.909 0.818 CB 1.235 12 residues pruned to eliminate duplicates Z: 7 6.403 1.654 0.179 0.637 0.833 0.167 CB 1.415 Z: 8 12.575 1.665 0.640 0.687 1.000 0.571 O 1.467 7 residues pruned to eliminate duplicates Z: 9 6.263 1.431 0.497 0.645 1.000 0.500 O 0.902 9 residues pruned to eliminate duplicates Z: 7 6.138 1.516 0.403 0.653 0.833 0.667 N 1.226 7 residues pruned to eliminate duplicates Z: 7 5.053 1.676 0.318 0.575 0.667 0.333 CB 1.303 Z: 7 8.376 1.712 0.061 0.835 1.000 0.667 O 1.410 5 residues pruned to eliminate duplicates Z: 6 4.392 1.585 0.194 0.648 1.000 0.600 CB 0.904 6 residues pruned to eliminate duplicates Z: 8 5.493 1.660 0.149 0.476 0.857 0.571 O 1.302 8 residues pruned to eliminate duplicates Z: 9 4.697 1.505 0.107 0.574 0.875 0.500 N 1.060 8 residues pruned to eliminate duplicates Z: 6 7.298 1.833 -0.020 0.755 1.000 0.800 N 1.448 8 residues pruned to eliminate duplicates Z: 6 5.642 1.823 0.282 0.719 0.800 0.600 CB 1.107 6 residues pruned to eliminate duplicates Z: 6 4.964 1.910 0.157 0.506 0.800 0.600 N 1.248 6 residues pruned to eliminate duplicates 215 residues left after pruning, divided into chains as follows: A: 8 B: 11 C: 6 D: 8 E: 8 F: 6 G: 7 H: 6 I: 6 J: 8 K: 6 L: 8 M: 7 N: 7 O: 10 P: 6 Q: 7 R: 8 S: 13 T: 8 U: 13 V: 9 W: 9 X: 8 Y: 9 Z: 7 Z: 6 CC for partial structure against native data = 12.62 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.446, Connect. = 0.560 for dens.mod. cycle 1 = 0.300, Contrast = 0.503, Connect. = 0.581 for dens.mod. cycle 2 = 0.300, Contrast = 0.550, Connect. = 0.621 for dens.mod. cycle 3 = 0.300, Contrast = 0.554, Connect. = 0.636 for dens.mod. cycle 4 = 0.300, Contrast = 0.558, Connect. = 0.645 for dens.mod. cycle 5 = 0.300, Contrast = 0.560, Connect. = 0.652 for dens.mod. cycle 6 = 0.300, Contrast = 0.561, Connect. = 0.658 for dens.mod. cycle 7 = 0.300, Contrast = 0.561, Connect. = 0.661 for dens.mod. cycle 8 = 0.300, Contrast = 0.560, Connect. = 0.665 for dens.mod. cycle 9 = 0.300, Contrast = 0.560, Connect. = 0.667 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2535 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 630 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 11.288 1.936 0.338 0.738 0.900 0.700 CB 1.236 B: 8 5.264 1.920 0.042 0.400 0.857 0.286 CB 1.289 C: 7 3.706 2.033 0.048 0.478 0.500 0.500 CB 1.451 7 residues pruned to eliminate duplicates D: 11 5.984 1.865 0.022 0.433 0.900 0.400 CB 1.183 E: 6 2.942 1.782 0.138 0.475 0.600 0.600 CB 1.110 F: 6 4.405 1.567 0.143 0.476 1.000 0.600 C 1.127 G: 8 2.475 1.881 0.107 0.194 0.714 0.286 CB 0.906 H: 7 6.224 2.146 0.429 0.503 0.833 0.500 CB 0.991 I: 6 2.160 1.548 0.103 0.296 0.800 0.600 N 0.888 J: 6 6.830 1.823 0.139 0.732 1.000 1.000 O 1.194 K: 7 4.005 1.836 0.079 0.306 0.833 0.500 CB 1.229 8 residues pruned to eliminate duplicates L: 6 3.139 1.725 0.122 0.307 0.800 0.400 CB 1.123 M: 7 7.977 2.014 0.124 0.810 1.000 1.000 CB 1.098 N: 11 16.769 1.854 0.561 0.852 1.000 0.800 CB 1.355 11 residues pruned to eliminate duplicates O: 6 7.152 1.781 0.347 0.787 0.800 0.800 CB 1.295 P: 8 5.062 1.462 0.706 0.233 0.857 0.714 N 1.220 Q: 10 5.681 1.660 0.424 0.508 0.778 0.222 CB 1.021 R: 6 4.521 1.609 0.558 0.461 0.800 0.600 CB 1.050 S: 6 7.609 1.633 0.799 0.762 0.800 0.800 O 1.147 8 1.590 1.473 0.139 0.202 0.429 0.429 CB 1.190 ? T: 9 5.851 1.916 0.335 0.367 0.625 0.625 N 1.493 9 residues pruned to eliminate duplicates U: 8 3.943 1.750 0.096 0.371 0.714 0.429 O 1.248 V: 9 13.119 1.897 0.551 0.877 0.875 0.750 CB 1.308 7 residues pruned to eliminate duplicates W: 6 5.386 1.503 1.434 0.422 0.600 0.400 N 1.191 X: 8 8.684 1.464 0.630 0.867 1.000 1.000 O 1.006 Y: 9 3.807 1.710 0.353 0.255 0.750 0.250 CB 1.028 8 residues pruned to eliminate duplicates Z: 6 4.289 1.592 0.159 0.448 0.800 0.400 O 1.372 Z: 10 10.600 1.746 0.701 0.876 1.000 0.889 N 0.865 9 residues pruned to eliminate duplicates Z: 6 2.778 1.597 0.219 0.355 0.600 0.400 CB 1.243 Z: 8 8.874 2.108 -0.213 0.851 1.000 0.857 CB 1.497 Z: 7 4.066 1.711 0.463 0.539 0.667 0.667 CB 0.957 Z: 6 3.003 1.587 0.312 0.298 0.600 0.400 N 1.347 5 residues pruned to eliminate duplicates Z: 7 2.350 1.611 0.535 0.247 0.500 0.333 O 1.038 Z: 9 3.220 1.366 0.324 0.271 0.875 0.375 CB 0.933 Z: 6 3.404 1.688 -0.086 0.586 0.800 0.400 CB 1.136 Z: 11 3.959 1.599 0.227 0.173 0.700 0.600 O 1.354 Z: 8 3.805 1.488 0.375 0.317 0.714 0.571 CB 1.204 Z: 7 4.245 1.634 0.351 0.351 0.833 0.333 CB 1.106 Z: 6 5.528 1.676 0.378 0.775 0.800 0.800 N 1.050 6 residues pruned to eliminate duplicates Z: 8 4.814 1.697 0.371 0.442 0.714 0.571 CB 1.162 9 residues pruned to eliminate duplicates Z: 6 3.952 1.332 0.588 0.565 0.800 0.800 CB 0.981 Z: 6 5.226 1.312 0.653 0.707 0.800 0.600 O 1.116 Z: 7 4.141 1.697 0.208 0.392 0.667 0.667 C 1.387 Z: 8 4.932 1.488 0.506 0.312 0.857 0.429 N 1.195 Z: 6 3.244 1.889 -0.023 0.491 0.800 0.400 CB 0.991 Z: 6 2.858 1.241 0.355 0.676 0.800 0.800 CB 0.808 Z: 6 2.798 1.453 0.683 0.262 0.600 0.200 CB 1.119 6 residues pruned to eliminate duplicates 8 1.478 1.337 0.428 0.296 0.429 0.286 CB 0.857 ? Z: 7 3.420 1.651 0.207 0.349 0.833 0.333 N 0.990 6 1.873 1.457 0.066 0.276 0.800 0.800 N 0.869 ? Z: 10 3.804 1.632 0.351 0.465 0.667 0.667 CB 0.894 6 residues pruned to eliminate duplicates Z: 10 5.713 1.326 0.446 0.539 0.889 0.778 N 1.075 Z: 7 3.531 1.761 -0.026 0.395 0.667 0.500 O 1.409 15 residues pruned to eliminate duplicates Z: 6 4.505 1.523 0.597 0.745 0.600 0.600 O 1.109 Z: 11 2.731 1.561 -0.130 0.249 0.800 0.500 CB 1.062 Z: 7 6.161 1.745 0.408 0.552 0.833 0.667 CB 1.168 Z: 7 4.089 1.550 0.759 0.330 0.667 0.667 CB 1.106 Z: 8 3.059 1.706 0.401 0.261 0.571 0.571 CB 1.112 Z: 6 4.240 1.684 0.307 0.546 0.800 0.600 CB 1.029 Z: 6 7.190 1.777 0.852 0.548 0.600 0.600 CB 1.554 Z: 7 5.339 1.536 0.591 0.510 0.667 0.000 CB 1.324 Z: 8 5.126 1.944 0.449 0.426 0.857 0.571 CB 0.867 8 residues pruned to eliminate duplicates Z: 7 2.960 1.694 0.476 0.326 0.500 0.500 CB 1.170 Z: 7 2.417 1.195 0.203 0.433 0.833 0.500 N 0.883 Z: 6 4.046 1.641 0.491 0.395 0.800 0.200 CB 1.032 Z: 6 2.445 1.618 0.217 0.214 1.000 0.200 CB 0.778 Z: 15 6.391 1.498 0.587 0.382 0.786 0.500 CB 1.037 Z: 8 4.646 1.505 0.801 0.356 0.714 0.571 CB 1.060 Z: 17 5.762 1.578 0.277 0.364 0.812 0.375 CB 1.019 7 residues pruned to eliminate duplicates Z: 12 4.842 1.680 0.205 0.450 0.818 0.545 CB 0.928 9 1.666 1.514 0.101 0.346 0.625 0.375 CB 0.668 ? Z: 8 3.393 1.538 0.601 0.406 0.571 0.429 CB 1.006 Z: 7 2.551 1.669 0.317 0.735 0.667 0.500 CB 0.575 6 1.936 1.375 0.279 0.291 0.800 0.600 CB 0.778 ? Z: 8 2.383 1.663 0.449 0.359 0.429 0.429 O 1.015 Z: 6 5.227 1.547 0.623 0.689 0.800 0.400 CB 0.979 Z: 8 3.372 1.490 0.861 0.453 0.714 0.714 CB 0.675 Z: 6 2.573 1.446 -0.353 0.682 1.000 0.200 CB 1.041 Z: 8 3.609 1.419 0.388 0.704 0.857 0.571 CB 0.671 Z: 7 10.170 1.991 0.451 0.697 0.833 0.500 CB 1.441 6 residues pruned to eliminate duplicates Z: 6 3.600 1.572 -0.097 0.561 1.000 0.800 CB 1.068 Z: 7 3.060 1.559 0.501 0.436 0.667 0.667 O 0.856 Z: 8 5.626 1.486 0.835 0.382 0.714 0.571 N 1.237 6 residues pruned to eliminate duplicates Z: 12 2.432 1.639 0.303 0.192 0.455 0.273 CB 1.092 Z: 6 10.091 2.179 0.485 0.793 0.800 0.800 CB 1.348 6 residues pruned to eliminate duplicates Z: 7 2.905 1.460 0.281 0.276 0.833 0.500 O 0.980 Z: 6 4.572 1.416 1.046 0.490 0.800 0.800 CB 0.892 Z: 11 6.484 1.705 0.589 0.412 0.800 0.500 CB 1.037 11 residues pruned to eliminate duplicates Z: 13 4.441 1.586 0.449 0.375 0.583 0.250 CB 1.093 Z: 8 2.973 1.466 -0.037 0.308 0.857 0.571 N 1.148 Z: 6 3.483 1.516 0.070 0.583 1.000 0.800 O 0.887 6 residues pruned to eliminate duplicates Z: 10 3.701 1.687 0.419 0.164 0.667 0.222 CB 1.164 Z: 6 5.910 1.674 0.662 0.376 0.800 0.600 N 1.355 Z: 6 4.784 1.589 0.372 0.426 0.800 0.400 CA 1.325 Z: 9 2.913 1.456 0.114 0.491 0.750 0.375 CB 0.854 Z: 10 3.139 1.732 0.214 0.254 0.556 0.333 N 1.189 Z: 6 3.693 1.499 0.059 0.454 1.000 0.600 CB 1.090 Z: 7 3.596 1.474 0.636 0.343 0.667 0.500 O 1.083 Z: 7 3.644 1.976 -0.050 0.384 0.667 0.333 CB 1.344 4 residues pruned to eliminate duplicates Z: 18 9.211 1.713 0.202 0.404 0.882 0.588 CB 1.360 Z: 10 2.805 1.666 0.057 0.301 0.556 0.444 CB 1.192 15 residues pruned to eliminate duplicates Z: 7 3.573 1.661 -0.177 0.436 1.000 0.500 N 1.140 Z: 6 3.698 1.365 0.380 0.317 1.000 0.400 CB 1.075 Z: 11 2.631 1.520 0.235 0.229 0.600 0.300 CB 1.014 9 residues pruned to eliminate duplicates Z: 6 2.631 1.126 0.825 0.299 0.800 0.400 O 0.896 Z: 6 3.170 1.975 -0.389 0.297 1.000 0.400 CB 1.472 Z: 8 2.438 1.107 0.376 0.303 0.857 0.286 CB 0.879 Z: 7 7.145 2.093 0.445 0.366 1.000 0.500 CB 1.114 Z: 8 2.736 1.233 0.414 0.402 0.714 0.714 N 0.921 Z: 6 4.682 1.845 0.735 0.100 0.800 0.400 N 1.363 6 1.556 1.604 1.112 0.100 0.400 0.200 O 0.856 ? Z: 8 2.980 1.246 0.655 0.277 0.714 0.429 O 0.984 7 1.243 1.147 0.205 0.087 0.833 0.333 O 0.750 ? 6 1.360 2.037 -0.331 0.161 0.600 0.400 CB 1.124 ? 6 1.568 1.511 0.611 0.295 0.800 0.600 CB 0.453 ? Z: 11 3.060 1.387 0.187 0.297 0.800 0.300 CB 0.921 7 residues pruned to eliminate duplicates Z: 9 5.828 1.777 0.271 0.393 0.875 0.375 N 1.168 Z: 6 2.528 1.291 0.529 0.370 0.600 0.400 CB 1.098 6 0.178 1.064 0.561 0.295 0.600 0.600 CB 0.100 ? Z: 6 3.705 1.521 1.053 0.487 0.800 0.800 CB 0.671 Z: 6 4.190 1.709 0.708 0.398 0.800 0.600 O 0.894 Z: 9 3.355 1.852 0.049 0.249 0.875 0.250 CB 0.932 9 residues pruned to eliminate duplicates 6 1.300 0.933 0.213 0.360 0.800 0.400 N 0.747 ? Z: 6 3.973 1.383 0.425 0.318 1.000 0.400 CB 1.102 Z: 7 3.491 1.553 0.378 0.426 0.833 0.500 O 0.863 Z: 7 4.056 1.461 0.372 0.585 0.833 0.667 CB 0.914 Z: 10 9.064 1.800 0.648 0.419 0.778 0.444 O 1.425 Using tripeptides from previous cycle as seeds Z: 8 7.079 1.316 1.234 0.671 0.714 0.571 N 1.088 Z: 8 6.994 1.310 0.878 0.724 0.857 0.429 CA 1.024 8 residues pruned to eliminate duplicates Z: 7 5.443 1.242 0.989 0.709 0.833 0.333 N 0.893 7 residues pruned to eliminate duplicates Z: 8 5.419 1.317 0.447 0.683 0.857 0.571 CA 1.059 8 residues pruned to eliminate duplicates Z: 9 15.087 2.096 0.449 0.615 1.000 0.625 CB 1.574 10 residues pruned to eliminate duplicates Z: 7 3.757 1.414 0.144 0.448 0.833 0.500 CB 1.200 5 residues pruned to eliminate duplicates Z: 6 7.477 1.713 0.465 0.521 1.000 0.800 N 1.306 Z: 7 5.196 1.502 0.333 0.457 0.833 0.833 CB 1.329 7 residues pruned to eliminate duplicates Z: 11 4.696 1.878 0.392 0.234 0.600 0.200 CB 1.290 17 residues pruned to eliminate duplicates Z: 9 9.118 2.100 0.165 0.449 0.875 0.375 CB 1.587 9 residues pruned to eliminate duplicates Z: 6 2.834 1.643 -0.056 0.492 0.800 0.400 CB 1.030 5 residues pruned to eliminate duplicates Z: 6 2.254 1.497 0.450 0.309 0.800 0.200 CB 0.718 Z: 7 2.945 1.218 0.138 0.768 1.000 0.667 O 0.684 Z: 7 5.319 1.282 0.644 0.810 1.000 0.667 CB 0.786 7 residues pruned to eliminate duplicates Z: 8 6.144 1.579 0.903 0.823 0.857 0.429 CB 0.681 Z: 8 8.061 1.534 0.806 0.807 1.000 0.714 CB 0.841 8 residues pruned to eliminate duplicates Z: 9 6.543 1.327 0.753 0.804 1.000 0.625 CB 0.762 9 residues pruned to eliminate duplicates Z: 8 3.365 1.580 0.599 0.590 0.714 0.286 CB 0.647 8 residues pruned to eliminate duplicates Z: 7 6.501 1.851 0.156 0.539 0.833 0.667 CB 1.432 Z: 6 6.948 1.764 0.367 0.614 0.800 0.600 N 1.446 6 residues pruned to eliminate duplicates Z: 10 3.300 1.766 0.324 0.275 0.556 0.333 CB 1.093 8 residues pruned to eliminate duplicates Z: 6 9.962 1.900 0.261 0.724 1.000 0.800 N 1.520 6 residues pruned to eliminate duplicates Z: 7 6.594 1.844 0.221 0.497 0.833 0.667 CB 1.439 Z: 6 5.094 1.769 0.021 0.486 1.000 1.000 O 1.279 6 residues pruned to eliminate duplicates Z: 6 2.670 1.790 0.142 0.295 0.800 0.600 CB 0.919 6 residues pruned to eliminate duplicates Z: 8 5.699 1.265 0.683 0.608 0.857 0.571 C 1.066 Z: 8 5.107 1.555 0.091 0.717 0.857 0.571 O 1.091 8 residues pruned to eliminate duplicates Z: 8 6.224 1.540 0.568 0.771 0.857 0.714 N 0.894 Z: 7 3.756 1.419 0.280 0.769 1.000 0.833 CB 0.665 6 residues pruned to eliminate duplicates Z: 6 2.941 1.444 0.543 0.372 0.600 0.600 N 1.128 Z: 7 2.938 1.402 0.393 0.430 0.833 0.333 O 0.793 6 residues pruned to eliminate duplicates Z: 6 5.740 1.587 0.520 0.618 0.800 0.400 CB 1.190 6 residues pruned to eliminate duplicates Z: 6 4.585 1.843 0.486 0.491 0.600 0.400 CB 1.259 6 residues pruned to eliminate duplicates Z: 9 6.457 1.568 0.290 0.440 0.875 0.500 N 1.371 Z: 6 6.004 1.861 0.642 0.492 0.600 0.000 O 1.476 6 residues pruned to eliminate duplicates Z: 7 8.918 2.396 -0.020 0.647 1.000 0.500 CB 1.351 7 residues pruned to eliminate duplicates Z: 7 8.019 2.132 0.357 0.616 0.833 0.667 CB 1.216 8 residues pruned to eliminate duplicates Z: 9 8.655 2.137 0.061 0.797 1.000 0.875 CB 1.041 9 residues pruned to eliminate duplicates Z: 10 7.299 2.019 0.411 0.600 0.778 0.556 CB 0.998 10 residues pruned to eliminate duplicates Z: 10 10.282 1.821 0.777 0.467 0.778 0.667 O 1.409 Z: 9 10.107 2.107 0.536 0.619 0.875 0.500 CB 1.128 17 residues pruned to eliminate duplicates Z: 6 3.754 1.636 -0.036 0.765 1.000 0.600 CB 0.841 Z: 15 6.193 1.688 0.118 0.488 0.857 0.357 CB 1.035 6 residues pruned to eliminate duplicates Z: 6 5.207 1.741 0.284 0.643 0.800 0.600 CB 1.139 6 residues pruned to eliminate duplicates Z: 8 4.459 1.703 0.575 0.394 1.000 0.429 CB 0.702 10 residues pruned to eliminate duplicates Z: 9 4.221 1.518 0.373 0.667 0.750 0.250 CB 0.818 9 residues pruned to eliminate duplicates Z: 7 3.460 1.844 0.399 0.213 0.500 0.000 N 1.536 Z: 9 5.377 1.505 0.279 0.626 0.750 0.375 CB 1.169 12 residues pruned to eliminate duplicates Z: 8 9.450 1.896 0.454 0.748 0.714 0.571 N 1.453 Z: 9 12.711 1.866 0.596 0.842 0.750 0.625 N 1.499 8 residues pruned to eliminate duplicates Z: 8 8.493 1.522 0.706 0.826 0.857 0.571 O 1.088 8 residues pruned to eliminate duplicates Z: 9 11.041 1.938 0.528 0.658 0.750 0.750 CB 1.518 9 residues pruned to eliminate duplicates Z: 8 12.936 1.983 0.599 0.625 0.857 0.429 CB 1.599 7 residues pruned to eliminate duplicates Z: 8 5.499 1.673 0.398 0.760 0.857 0.714 CB 0.823 7 residues pruned to eliminate duplicates Z: 10 8.142 1.690 0.736 0.679 0.778 0.333 CB 1.009 8 residues pruned to eliminate duplicates Z: 8 4.639 1.534 0.685 0.573 0.714 0.429 CB 0.885 8 residues pruned to eliminate duplicates Z: 9 8.871 1.825 0.623 0.601 0.875 0.375 CB 1.099 10 residues pruned to eliminate duplicates Z: 6 2.295 1.734 0.171 0.622 0.600 0.400 CB 0.751 6 residues pruned to eliminate duplicates Z: 7 4.314 1.673 0.701 0.416 0.833 0.500 CB 0.811 5 residues pruned to eliminate duplicates Z: 10 8.479 1.563 0.405 0.845 1.000 0.778 CB 0.957 9 residues pruned to eliminate duplicates Z: 7 4.740 1.440 0.382 0.745 1.000 0.667 N 0.781 7 residues pruned to eliminate duplicates Z: 12 6.794 1.654 0.749 0.259 0.727 0.455 CB 1.283 6 residues pruned to eliminate duplicates Z: 8 9.675 1.702 0.457 0.836 1.000 0.714 O 1.104 8 residues pruned to eliminate duplicates Z: 6 5.672 1.545 0.440 0.724 1.000 1.000 N 0.931 5 residues pruned to eliminate duplicates Z: 6 5.843 1.528 0.397 0.729 1.000 0.800 N 0.996 6 residues pruned to eliminate duplicates Z: 6 3.351 1.697 0.388 0.448 0.800 0.400 CB 0.838 6 residues pruned to eliminate duplicates Z: 8 5.329 1.642 0.311 0.641 0.857 0.571 N 0.957 8 residues pruned to eliminate duplicates Z: 10 13.040 2.086 0.435 0.690 0.778 0.444 CB 1.569 Z: 10 10.334 2.170 0.523 0.590 0.667 0.556 CB 1.435 10 residues pruned to eliminate duplicates Z: 10 9.196 2.084 0.170 0.562 0.778 0.333 N 1.522 10 residues pruned to eliminate duplicates Z: 9 13.973 2.153 0.347 0.683 0.875 0.625 O 1.646 30 residues pruned to eliminate duplicates Z: 10 13.546 1.804 0.559 0.755 1.000 0.667 CB 1.279 10 residues pruned to eliminate duplicates Z: 13 11.418 1.915 0.388 0.609 0.750 0.583 CB 1.491 12 residues pruned to eliminate duplicates Z: 11 13.973 1.896 0.758 0.774 0.900 0.600 CB 1.156 12 residues pruned to eliminate duplicates Z: 6 8.381 1.721 0.579 0.628 1.000 0.800 N 1.223 Z: 7 9.727 1.530 0.908 0.773 1.000 0.667 CB 1.069 6 residues pruned to eliminate duplicates Z: 8 11.470 1.626 0.727 0.730 1.000 0.714 CB 1.255 8 residues pruned to eliminate duplicates Z: 7 11.062 1.673 1.114 0.758 0.833 0.667 CB 1.218 7 residues pruned to eliminate duplicates Z: 8 11.377 1.649 0.622 0.697 1.000 0.714 CB 1.343 8 residues pruned to eliminate duplicates Z: 7 7.508 1.709 0.745 0.512 0.833 0.500 CB 1.220 6 residues pruned to eliminate duplicates Z: 7 7.436 1.756 0.169 0.775 0.833 0.833 O 1.392 Z: 7 6.974 1.735 0.121 0.819 0.833 0.667 CB 1.332 6 residues pruned to eliminate duplicates Z: 6 4.606 1.566 0.299 0.664 0.800 0.600 CB 1.087 Z: 9 4.329 1.485 0.192 0.676 0.875 0.625 CB 0.840 14 residues pruned to eliminate duplicates Z: 6 4.361 1.714 -0.045 0.666 0.800 0.600 CB 1.277 6 residues pruned to eliminate duplicates Z: 7 5.010 1.710 0.183 0.666 0.833 0.667 CB 1.041 9 residues pruned to eliminate duplicates Z: 7 6.683 1.619 0.443 0.716 0.833 0.333 CB 1.151 7 residues pruned to eliminate duplicates Z: 6 4.252 1.549 0.180 0.464 1.000 0.600 CB 1.078 223 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 9 D: 6 E: 7 F: 7 G: 8 H: 8 I: 11 J: 6 K: 12 L: 7 M: 8 N: 9 O: 7 P: 10 Q: 12 R: 10 S: 12 T: 15 U: 11 V: 7 W: 8 X: 7 Y: 10 CC for partial structure against native data = 14.59 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.441, Connect. = 0.568 for dens.mod. cycle 1 = 0.300, Contrast = 0.506, Connect. = 0.598 for dens.mod. cycle 2 = 0.300, Contrast = 0.557, Connect. = 0.637 for dens.mod. cycle 3 = 0.300, Contrast = 0.559, Connect. = 0.647 for dens.mod. cycle 4 = 0.300, Contrast = 0.560, Connect. = 0.654 for dens.mod. cycle 5 = 0.300, Contrast = 0.560, Connect. = 0.660 for dens.mod. cycle 6 = 0.300, Contrast = 0.560, Connect. = 0.663 for dens.mod. cycle 7 = 0.300, Contrast = 0.559, Connect. = 0.666 for dens.mod. cycle 8 = 0.300, Contrast = 0.559, Connect. = 0.669 for dens.mod. cycle 9 = 0.300, Contrast = 0.558, Connect. = 0.671 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2434 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 605 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 9.554 1.809 0.525 0.682 0.900 0.700 CB 1.029 B: 10 16.189 1.947 0.968 0.718 0.889 0.667 N 1.301 11 residues pruned to eliminate duplicates C: 11 10.355 1.853 0.791 0.794 0.800 0.600 CB 0.953 D: 8 5.026 1.690 0.675 0.332 0.571 0.571 N 1.412 E: 6 8.511 2.011 0.877 0.681 1.000 0.400 CB 0.854 F: 7 12.341 2.091 0.310 0.834 1.000 1.000 CB 1.379 G: 10 11.222 1.777 0.709 0.776 0.778 0.667 CB 1.241 H: 9 5.695 1.615 0.504 0.400 1.000 0.625 CB 0.922 I: 7 6.762 2.022 0.121 0.702 1.000 0.833 CB 1.013 7 residues pruned to eliminate duplicates J: 10 16.308 2.004 0.622 0.742 0.889 0.667 CB 1.515 32 residues pruned to eliminate duplicates K: 9 13.382 2.130 0.298 0.853 1.000 1.000 CB 1.265 7 residues pruned to eliminate duplicates L: 12 11.042 1.734 0.477 0.807 0.818 0.545 N 1.216 10 residues pruned to eliminate duplicates M: 12 15.676 1.814 0.866 0.763 0.909 0.636 CB 1.217 10 residues pruned to eliminate duplicates N: 10 8.952 1.970 0.283 0.432 0.889 0.444 CB 1.425 O: 10 6.398 1.708 0.210 0.470 0.889 0.444 O 1.196 P: 7 3.298 1.900 0.060 0.369 0.667 0.667 CB 1.155 Q: 9 17.671 2.026 1.182 0.869 0.750 0.625 N 1.376 R: 6 5.935 1.673 0.237 0.627 1.000 0.600 CB 1.138 S: 10 6.271 1.463 0.615 0.491 0.889 0.444 N 1.005 T: 6 4.480 1.995 -0.091 0.701 0.800 0.600 CB 1.150 U: 8 4.437 1.810 0.145 0.453 0.857 0.571 CB 0.990 V: 7 8.366 1.748 1.016 0.387 0.833 0.833 N 1.312 5 residues pruned to eliminate duplicates W: 9 8.602 1.963 0.227 0.676 1.000 0.625 CB 1.073 X: 9 3.862 1.630 0.324 0.166 0.875 0.375 CB 1.087 Y: 6 4.299 1.914 0.117 0.714 0.800 0.600 CB 0.926 Z: 10 3.831 1.682 0.476 0.540 0.667 0.444 CB 0.743 Z: 7 6.456 1.789 0.268 0.824 0.833 0.500 CB 1.053 Z: 10 14.872 1.915 0.729 0.759 0.889 0.556 CB 1.338 10 residues pruned to eliminate duplicates Z: 8 7.117 1.782 0.257 0.494 0.857 0.857 CB 1.410 Z: 7 3.668 1.551 -0.011 0.466 1.000 0.500 N 1.010 Z: 6 8.501 1.929 0.224 0.810 1.000 0.600 CB 1.229 6 residues pruned to eliminate duplicates Z: 9 3.393 1.725 0.223 0.217 0.625 0.250 N 1.269 Z: 8 6.793 1.801 0.189 0.821 1.000 0.714 CB 0.907 6 residues pruned to eliminate duplicates Z: 14 7.212 1.744 0.505 0.340 0.769 0.615 CB 1.180 Z: 8 2.452 1.638 0.587 0.321 0.571 0.429 CB 0.760 Z: 6 5.472 1.699 0.384 0.554 0.800 0.600 CB 1.234 6 residues pruned to eliminate duplicates Z: 6 4.134 1.679 0.180 0.627 0.800 0.600 CB 1.034 Z: 6 5.440 1.532 0.239 0.688 1.000 0.400 CB 1.080 Z: 8 2.182 1.315 0.197 0.203 0.714 0.286 C 1.043 Z: 7 5.579 1.812 0.162 0.503 0.833 0.500 CB 1.294 7 residues pruned to eliminate duplicates Z: 10 4.766 1.478 0.140 0.504 1.000 0.556 N 0.939 7 residues pruned to eliminate duplicates Z: 9 10.086 1.976 0.510 0.813 0.750 0.625 CB 1.214 Z: 9 5.966 1.554 0.551 0.552 0.875 0.500 CB 0.951 Z: 9 2.813 1.451 0.331 0.295 0.625 0.250 N 1.036 Z: 12 4.209 1.560 0.366 0.310 0.636 0.273 N 1.155 Z: 9 4.161 1.610 0.312 0.353 1.000 0.375 CB 0.817 Z: 9 5.950 1.696 0.245 0.480 0.875 0.750 CB 1.162 9 residues pruned to eliminate duplicates Z: 10 3.256 1.761 0.428 0.166 1.000 0.444 CB 0.648 Z: 7 6.600 1.813 0.177 0.295 1.000 0.500 O 1.588 Z: 6 6.355 1.562 0.286 0.800 1.000 0.600 CB 1.089 Z: 7 3.511 1.761 0.182 0.339 0.833 0.333 CB 0.985 Z: 7 2.360 1.664 0.320 0.308 0.500 0.333 N 1.086 Z: 7 6.732 1.857 0.262 0.529 0.833 0.333 N 1.368 Z: 6 5.888 1.833 0.485 0.682 1.000 0.400 CB 0.818 Z: 8 4.739 1.455 0.578 0.419 0.714 0.571 CB 1.189 8 residues pruned to eliminate duplicates Z: 10 6.607 1.536 0.993 0.209 0.778 0.444 CB 1.304 10 residues pruned to eliminate duplicates Z: 6 4.018 1.467 0.743 0.667 1.000 0.600 CB 0.602 Z: 7 3.852 1.783 0.297 0.420 1.000 0.500 CB 0.739 Z: 7 3.257 1.642 0.422 0.478 0.833 0.667 CB 0.699 Z: 6 3.622 1.381 0.252 0.431 1.000 0.400 N 1.006 Z: 6 6.203 1.549 0.553 0.405 1.000 0.600 O 1.275 Z: 6 2.797 2.070 0.527 0.227 0.400 0.000 CB 1.361 Z: 8 7.290 1.777 0.474 0.511 1.000 0.429 CB 1.040 Z: 10 5.451 1.758 0.305 0.398 0.778 0.222 CB 1.133 5 residues pruned to eliminate duplicates Z: 6 2.614 1.555 0.316 0.299 0.600 0.400 CB 1.192 7 1.730 1.363 0.588 0.260 0.833 0.333 CB 0.515 ? Z: 6 2.869 1.879 0.163 0.407 0.800 0.600 CB 0.810 Z: 7 6.452 1.729 0.575 0.870 0.667 0.500 N 1.059 Z: 8 4.353 1.456 0.429 0.381 0.857 0.286 N 1.047 Z: 7 3.912 1.644 0.209 0.329 0.833 0.333 CB 1.163 7 residues pruned to eliminate duplicates Z: 16 7.537 1.587 0.644 0.335 0.800 0.533 N 1.117 13 residues pruned to eliminate duplicates Z: 16 4.085 1.386 0.656 0.350 0.733 0.333 CB 0.737 Z: 7 3.105 1.622 0.841 0.236 0.500 0.333 CB 1.154 Z: 6 6.327 1.527 0.675 0.527 1.000 0.800 O 1.078 Z: 6 3.358 1.474 0.027 0.450 1.000 0.600 CB 1.045 Z: 7 6.819 1.785 0.384 0.491 0.833 0.667 N 1.364 Z: 11 7.159 1.734 0.242 0.287 1.000 0.500 CB 1.337 7 1.826 1.578 0.759 0.092 0.500 0.167 CB 0.908 ? Z: 6 2.397 1.410 0.175 0.300 0.800 0.600 N 1.011 Z: 7 2.940 1.249 0.710 0.431 0.667 0.333 N 0.905 Z: 6 4.692 1.541 0.099 0.713 1.000 0.400 O 1.022 Z: 10 3.755 1.462 0.601 0.425 0.556 0.222 CB 1.041 Z: 6 5.313 1.629 0.535 0.581 1.000 0.600 N 0.879 4 residues pruned to eliminate duplicates Z: 7 5.197 1.736 0.021 0.421 1.000 0.667 CB 1.299 Z: 10 3.325 1.289 0.336 0.431 0.667 0.667 CB 1.036 Z: 6 4.071 1.580 0.421 0.692 0.800 0.800 CB 0.850 Z: 8 5.309 1.322 0.192 0.544 1.000 0.571 N 1.220 9 residues pruned to eliminate duplicates 6 1.116 1.155 0.736 0.297 0.400 0.400 C 0.781 ? Z: 6 2.320 1.296 0.304 0.410 0.800 0.400 CB 0.843 Z: 9 2.602 1.427 0.134 0.208 0.750 0.500 N 1.070 Z: 8 6.738 1.677 0.338 0.487 1.000 0.571 N 1.150 7 1.678 1.739 0.038 0.235 0.667 0.500 CB 0.774 ? 6 1.590 1.457 0.581 0.277 0.600 0.400 CB 0.662 ? Z: 6 2.025 1.846 0.799 0.136 0.400 0.200 CB 1.073 Z: 6 7.206 1.722 0.334 0.787 0.800 0.800 N 1.363 Z: 9 7.960 1.839 0.220 0.546 1.000 0.625 CB 1.200 Z: 8 4.227 1.990 0.607 0.282 0.429 0.286 CB 1.491 Z: 9 7.417 1.623 0.498 0.627 0.875 0.375 N 1.094 7 residues pruned to eliminate duplicates Z: 12 3.433 1.331 0.326 0.362 0.636 0.273 N 1.069 Z: 7 3.619 1.504 0.570 0.448 0.667 0.667 CB 0.990 Z: 8 3.322 1.732 0.539 0.224 0.571 0.429 CB 1.138 Z: 8 7.471 1.783 0.276 0.587 1.000 0.571 CB 1.142 6 residues pruned to eliminate duplicates Z: 8 13.224 2.293 0.238 0.874 1.000 0.714 CB 1.281 14 residues pruned to eliminate duplicates Z: 9 3.891 1.636 -0.027 0.455 0.875 0.750 CB 1.034 9 residues pruned to eliminate duplicates Z: 7 4.362 1.813 0.422 0.243 0.833 0.500 CB 1.116 Z: 8 3.386 1.333 0.215 0.310 1.000 0.714 CB 0.976 Z: 11 6.192 1.689 0.411 0.321 0.800 0.200 CB 1.251 9 residues pruned to eliminate duplicates Z: 8 3.268 1.267 0.112 0.466 1.000 0.429 O 0.907 Z: 8 3.765 1.557 0.610 0.213 0.714 0.429 CB 1.115 Z: 10 3.355 1.653 0.475 0.293 0.444 0.333 N 1.302 Z: 6 3.891 1.318 0.409 0.629 1.000 0.600 N 0.830 Z: 9 3.877 1.698 0.610 0.187 0.625 0.250 N 1.167 Z: 6 8.296 1.702 0.659 0.511 1.000 0.600 N 1.300 7 1.145 1.027 0.291 0.304 0.667 0.333 N 0.658 ? Z: 6 2.643 1.535 0.397 0.256 1.000 0.400 CB 0.729 Z: 6 4.975 1.599 0.279 0.544 0.800 0.800 N 1.302 6 1.463 1.307 0.153 0.290 0.600 0.400 CB 0.915 ? Z: 7 2.502 1.317 0.490 0.248 0.833 0.500 CB 0.835 Z: 6 2.934 1.682 0.115 0.598 1.000 0.800 CB 0.637 Z: 9 2.465 1.190 0.836 0.357 0.750 0.125 O 0.621 Z: 10 16.788 1.966 0.767 0.771 0.889 0.667 N 1.425 11 residues pruned to eliminate duplicates Z: 6 5.969 1.701 0.442 0.763 0.800 0.800 O 1.076 6 residues pruned to eliminate duplicates Z: 11 4.012 1.350 0.415 0.409 0.700 0.400 O 1.044 Z: 6 6.640 1.704 0.224 0.730 1.000 0.800 CB 1.158 Z: 8 6.886 1.678 -0.073 0.774 1.000 0.714 N 1.313 Z: 8 3.350 1.749 0.596 0.124 0.571 0.286 N 1.272 Z: 9 2.884 1.502 0.237 0.371 0.625 0.500 CB 1.008 Z: 6 2.436 1.747 0.108 0.211 0.600 0.400 N 1.321 Z: 12 8.697 1.894 0.250 0.568 0.818 0.636 CB 1.268 18 residues pruned to eliminate duplicates Z: 7 2.445 1.353 0.467 0.337 0.667 0.500 CB 0.902 Z: 8 2.711 1.757 0.361 0.364 0.714 0.429 CB 0.695 Z: 6 2.031 1.556 0.103 0.308 0.600 0.200 O 1.091 Z: 11 5.745 1.577 0.635 0.431 0.600 0.300 O 1.262 10 1.768 1.505 0.095 0.176 0.556 0.444 CB 0.952 ? Z: 7 3.617 1.613 0.107 0.785 0.833 0.667 CB 0.773 Z: 6 2.067 0.948 0.705 0.645 0.800 0.600 N 0.625 Z: 7 4.568 1.362 0.214 0.617 0.833 0.500 CB 1.212 Z: 7 5.102 1.627 0.318 0.532 0.833 0.500 O 1.129 Using tripeptides from previous cycle as seeds Z: 6 2.944 1.679 0.341 0.431 0.800 0.400 CB 0.785 Z: 6 3.777 1.351 0.525 0.404 1.000 0.800 CB 0.907 5 residues pruned to eliminate duplicates Z: 6 2.415 1.419 0.502 0.196 0.800 0.400 O 0.910 6 residues pruned to eliminate duplicates Z: 8 4.874 1.774 0.130 0.485 0.714 0.571 N 1.307 8 residues pruned to eliminate duplicates Z: 12 5.427 1.629 0.371 0.306 0.727 0.364 CB 1.250 12 residues pruned to eliminate duplicates Z: 11 6.699 1.709 0.177 0.462 0.800 0.500 CB 1.369 11 residues pruned to eliminate duplicates Z: 12 6.191 1.804 0.264 0.324 0.727 0.545 CB 1.366 12 residues pruned to eliminate duplicates Z: 9 2.330 1.486 0.425 0.302 0.625 0.250 CB 0.776 Z: 6 2.756 1.249 1.285 0.138 0.600 0.400 N 1.129 3 residues pruned to eliminate duplicates Z: 7 7.862 1.552 0.772 0.553 1.000 0.667 CB 1.109 4 residues pruned to eliminate duplicates Z: 6 3.895 1.802 0.557 0.337 0.800 0.400 CB 0.927 5 residues pruned to eliminate duplicates Z: 7 6.095 1.503 0.328 0.547 1.000 0.667 CB 1.190 Z: 6 5.023 1.856 0.229 0.355 0.800 0.600 O 1.439 6 residues pruned to eliminate duplicates Z: 11 5.950 1.733 0.169 0.518 0.900 0.400 CB 1.014 6 residues pruned to eliminate duplicates Z: 6 3.607 1.482 -0.010 0.496 1.000 0.800 CB 1.103 23 residues pruned to eliminate duplicates Z: 11 7.300 1.398 0.499 0.595 1.000 0.500 CB 1.006 Z: 7 3.795 1.486 0.391 0.350 0.667 0.167 O 1.323 Z: 9 13.362 2.196 0.260 0.575 0.875 0.625 CB 1.815 13 residues pruned to eliminate duplicates Z: 11 5.368 1.685 0.622 0.294 0.600 0.600 CB 1.304 11 residues pruned to eliminate duplicates Z: 8 14.632 2.124 0.311 0.669 1.000 0.571 CB 1.699 8 residues pruned to eliminate duplicates Z: 7 2.659 1.405 0.358 0.720 1.000 0.167 O 0.466 Z: 9 8.523 1.446 0.580 0.794 1.000 0.625 O 1.019 7 residues pruned to eliminate duplicates Z: 6 5.595 1.548 0.222 0.803 1.000 0.600 O 1.015 6 residues pruned to eliminate duplicates Z: 7 4.255 1.683 0.357 0.377 0.833 0.500 CB 1.041 7 residues pruned to eliminate duplicates Z: 9 3.107 1.573 0.062 0.252 0.875 0.375 CB 1.000 3 residues pruned to eliminate duplicates Z: 6 4.832 1.667 0.818 0.784 0.800 0.600 CB 0.694 6 residues pruned to eliminate duplicates Z: 8 6.653 1.584 0.614 0.638 1.000 0.571 CB 0.864 8 residues pruned to eliminate duplicates Z: 8 6.458 1.437 0.648 0.732 1.000 0.429 CB 0.837 8 residues pruned to eliminate duplicates Z: 9 5.462 1.674 0.730 0.606 0.625 0.625 CB 0.965 9 residues pruned to eliminate duplicates Z: 7 6.291 1.790 0.218 0.835 0.833 0.667 CB 1.059 6 residues pruned to eliminate duplicates Z: 10 7.478 1.789 0.099 0.716 0.778 0.667 CB 1.341 8 residues pruned to eliminate duplicates Z: 6 5.370 1.814 0.104 0.679 0.800 0.800 CB 1.271 6 residues pruned to eliminate duplicates Z: 9 5.181 1.827 -0.161 0.494 0.875 0.375 CB 1.374 9 residues pruned to eliminate duplicates Z: 6 4.428 1.875 0.175 0.588 0.800 0.800 CB 1.033 6 residues pruned to eliminate duplicates Z: 8 5.031 1.799 0.270 0.731 0.857 0.714 CB 0.788 8 residues pruned to eliminate duplicates Z: 6 4.388 1.883 0.381 0.360 0.600 0.200 N 1.463 5 residues pruned to eliminate duplicates Z: 7 3.173 1.588 0.599 0.595 0.667 0.167 CB 0.699 6 residues pruned to eliminate duplicates Z: 9 10.863 2.087 0.659 0.648 0.875 0.500 CB 1.105 9 residues pruned to eliminate duplicates Z: 7 11.928 2.109 0.351 0.722 1.000 0.500 CB 1.399 8 residues pruned to eliminate duplicates Z: 7 9.394 2.228 0.199 0.848 1.000 1.000 CB 1.065 7 residues pruned to eliminate duplicates Z: 8 11.705 2.275 0.093 0.792 1.000 0.714 CB 1.377 8 residues pruned to eliminate duplicates Z: 7 12.454 2.258 0.345 0.856 1.000 0.833 CB 1.235 9 residues pruned to eliminate duplicates Z: 6 10.754 1.841 0.778 0.697 0.800 0.600 CB 1.534 5 residues pruned to eliminate duplicates Z: 8 9.498 2.015 0.284 0.735 0.857 0.571 CB 1.311 8 residues pruned to eliminate duplicates Z: 11 7.110 1.798 0.391 0.591 0.700 0.500 CB 1.177 11 residues pruned to eliminate duplicates Z: 7 4.068 1.649 0.263 0.640 0.667 0.500 CB 1.049 Z: 11 7.486 1.619 0.434 0.652 0.800 0.500 CB 1.106 13 residues pruned to eliminate duplicates Z: 8 4.446 1.719 0.296 0.643 0.714 0.286 CB 0.924 8 residues pruned to eliminate duplicates Z: 7 5.796 1.934 0.489 0.424 0.833 0.333 CB 1.067 4 residues pruned to eliminate duplicates Z: 7 4.102 1.631 0.349 0.482 0.667 0.333 O 1.163 7 residues pruned to eliminate duplicates Z: 15 6.598 1.639 0.428 0.278 0.786 0.429 CB 1.233 14 residues pruned to eliminate duplicates Z: 7 9.530 1.906 0.759 0.680 0.667 0.500 CB 1.475 Z: 9 9.654 1.925 0.520 0.769 0.750 0.750 CB 1.226 13 residues pruned to eliminate duplicates Z: 8 12.622 1.874 0.667 0.841 0.857 0.714 O 1.329 9 residues pruned to eliminate duplicates Z: 9 12.619 1.987 0.588 0.826 0.875 0.500 CB 1.218 8 residues pruned to eliminate duplicates Z: 8 15.643 2.044 0.686 0.861 1.000 0.857 CB 1.260 9 residues pruned to eliminate duplicates Z: 6 10.227 1.850 0.886 0.730 0.800 0.800 N 1.332 6 residues pruned to eliminate duplicates Z: 6 4.192 1.814 0.449 0.777 0.600 0.600 CB 0.931 5 residues pruned to eliminate duplicates Z: 6 6.436 1.877 0.009 0.694 1.000 0.400 CB 1.272 Z: 12 9.628 1.658 0.800 0.745 0.727 0.636 CB 1.074 16 residues pruned to eliminate duplicates Z: 11 10.120 1.797 0.530 0.684 0.800 0.200 CB 1.229 11 residues pruned to eliminate duplicates Z: 11 7.681 1.869 0.684 0.311 0.700 0.200 CB 1.360 11 residues pruned to eliminate duplicates Z: 8 5.605 1.889 0.355 0.550 0.571 0.286 CB 1.380 8 residues pruned to eliminate duplicates Z: 10 7.390 1.704 0.431 0.468 0.778 0.222 CB 1.341 Z: 9 9.240 1.726 0.310 0.790 0.875 0.625 CB 1.280 9 residues pruned to eliminate duplicates Z: 10 7.943 1.741 0.294 0.739 0.889 0.556 CB 1.067 9 residues pruned to eliminate duplicates Z: 12 12.868 1.770 0.656 0.682 1.000 0.727 CB 1.119 21 residues pruned to eliminate duplicates Z: 7 10.392 1.744 0.879 0.790 1.000 0.667 CB 1.004 8 residues pruned to eliminate duplicates Z: 9 5.654 1.452 0.421 0.711 0.875 0.750 O 0.915 8 residues pruned to eliminate duplicates Z: 6 5.536 1.689 0.947 0.503 0.800 0.400 O 0.939 6 residues pruned to eliminate duplicates Z: 9 5.887 1.545 0.906 0.301 0.750 0.625 CB 1.176 8 residues pruned to eliminate duplicates Z: 7 8.517 1.775 0.298 0.821 1.000 0.667 O 1.143 9 residues pruned to eliminate duplicates Z: 8 4.465 1.490 0.461 0.538 0.857 0.571 CB 0.871 7 residues pruned to eliminate duplicates Z: 7 4.319 1.455 0.139 0.789 0.833 0.667 O 0.990 5 residues pruned to eliminate duplicates Z: 6 2.591 1.330 0.746 0.483 1.000 0.800 N 0.508 Z: 11 14.586 2.024 0.400 0.835 0.900 0.700 CB 1.355 8 residues pruned to eliminate duplicates Z: 13 15.506 1.899 0.422 0.830 0.917 0.667 CB 1.360 23 residues pruned to eliminate duplicates Z: 13 14.214 1.873 0.599 0.787 0.750 0.583 N 1.419 13 residues pruned to eliminate duplicates Z: 12 11.759 2.052 0.415 0.581 0.727 0.273 CB 1.553 12 residues pruned to eliminate duplicates Z: 13 12.888 2.052 0.453 0.481 0.833 0.583 CB 1.527 17 residues pruned to eliminate duplicates Z: 11 20.501 2.120 0.827 0.678 0.800 0.400 CB 1.776 12 residues pruned to eliminate duplicates Z: 13 19.771 1.932 0.622 0.769 0.917 0.500 CB 1.565 13 residues pruned to eliminate duplicates Z: 14 16.244 1.993 0.709 0.546 0.923 0.385 CB 1.371 16 residues pruned to eliminate duplicates Z: 10 20.751 2.132 0.924 0.753 0.889 0.444 CB 1.514 10 residues pruned to eliminate duplicates Z: 6 13.661 2.066 0.813 0.678 0.800 0.800 N 1.730 Z: 6 6.095 1.722 0.546 0.579 0.800 0.400 O 1.186 6 residues pruned to eliminate duplicates Z: 6 9.863 1.939 0.520 0.726 1.000 0.400 O 1.220 6 residues pruned to eliminate duplicates Z: 7 8.213 1.821 0.842 0.541 0.833 0.667 CB 1.153 18 residues pruned to eliminate duplicates Z: 8 9.902 1.780 0.093 0.810 1.000 0.857 N 1.469 7 residues pruned to eliminate duplicates Z: 6 5.588 1.757 0.164 0.799 0.800 0.800 O 1.176 6 residues pruned to eliminate duplicates Z: 8 9.027 1.710 0.302 0.712 1.000 0.714 CB 1.264 7 residues pruned to eliminate duplicates Z: 10 7.794 1.556 0.133 0.842 1.000 0.889 CB 1.098 10 residues pruned to eliminate duplicates Z: 6 5.995 1.906 0.126 0.473 0.800 0.800 O 1.604 6 residues pruned to eliminate duplicates Z: 6 3.784 1.846 0.295 0.451 0.600 0.400 CB 1.241 6 residues pruned to eliminate duplicates Z: 6 3.317 1.770 0.017 0.724 0.600 0.000 CB 1.122 6 residues pruned to eliminate duplicates Z: 6 5.617 1.927 0.426 0.559 0.600 0.200 CB 1.439 6 residues pruned to eliminate duplicates Z: 7 7.014 1.881 0.278 0.682 0.833 0.833 CB 1.210 8 residues pruned to eliminate duplicates Z: 9 7.798 1.863 0.130 0.745 1.000 0.500 CB 1.053 8 residues pruned to eliminate duplicates Z: 7 11.740 2.009 0.591 0.706 1.000 0.833 CB 1.243 20 residues pruned to eliminate duplicates Z: 6 12.170 2.040 0.296 0.779 1.000 0.800 CB 1.609 8 residues pruned to eliminate duplicates Z: 7 10.679 2.054 0.468 0.675 1.000 0.667 CB 1.230 7 residues pruned to eliminate duplicates Z: 10 7.214 1.907 0.584 0.409 0.778 0.222 CB 1.126 10 residues pruned to eliminate duplicates Z: 10 8.747 1.963 0.619 0.465 0.778 0.444 CB 1.223 8 residues pruned to eliminate duplicates Z: 6 13.567 2.097 0.587 0.646 1.000 0.200 CB 1.590 7 residues pruned to eliminate duplicates Z: 8 6.531 2.051 0.273 0.416 0.857 0.429 CB 1.204 6 residues pruned to eliminate duplicates 236 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 6 D: 8 E: 8 F: 8 G: 6 H: 7 I: 7 J: 9 K: 10 L: 11 M: 13 N: 9 O: 13 P: 9 Q: 8 R: 9 S: 12 T: 12 U: 10 V: 6 W: 9 X: 7 Y: 10 Z: 13 CC for partial structure against native data = 15.58 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.432, Connect. = 0.569 for dens.mod. cycle 1 = 0.300, Contrast = 0.494, Connect. = 0.597 for dens.mod. cycle 2 = 0.300, Contrast = 0.550, Connect. = 0.638 for dens.mod. cycle 3 = 0.300, Contrast = 0.554, Connect. = 0.648 for dens.mod. cycle 4 = 0.300, Contrast = 0.556, Connect. = 0.654 for dens.mod. cycle 5 = 0.300, Contrast = 0.557, Connect. = 0.659 for dens.mod. cycle 6 = 0.300, Contrast = 0.557, Connect. = 0.663 for dens.mod. cycle 7 = 0.300, Contrast = 0.556, Connect. = 0.666 for dens.mod. cycle 8 = 0.300, Contrast = 0.556, Connect. = 0.668 for dens.mod. cycle 9 = 0.300, Contrast = 0.555, Connect. = 0.670 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2481 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 614 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.129 1.915 -0.118 0.685 0.800 0.600 CB 1.154 B: 10 13.139 1.943 0.579 0.719 0.778 0.444 CB 1.505 C: 10 15.366 1.871 0.438 0.814 1.000 0.889 N 1.449 9 residues pruned to eliminate duplicates D: 9 6.255 1.939 0.539 0.601 0.500 0.500 CB 1.346 E: 12 3.064 1.717 0.359 0.265 0.636 0.455 CB 0.814 F: 6 5.495 1.804 0.373 0.754 0.800 0.400 CB 0.989 G: 7 3.803 1.602 0.338 0.716 0.667 0.333 CB 0.893 6 residues pruned to eliminate duplicates H: 8 6.877 1.712 0.537 0.396 0.857 0.571 CB 1.286 I: 7 10.643 2.058 0.413 0.796 1.000 0.667 CB 1.153 7 residues pruned to eliminate duplicates J: 7 5.430 1.815 0.184 0.372 0.833 0.500 CB 1.419 K: 13 9.814 1.851 0.497 0.555 0.750 0.583 CB 1.292 L: 6 12.345 2.121 0.465 0.875 1.000 0.800 CB 1.292 M: 7 7.119 1.618 0.359 0.769 1.000 0.667 CB 1.041 N: 10 7.862 1.669 0.429 0.670 0.778 0.444 O 1.208 O: 8 7.495 1.917 0.126 0.735 0.857 0.571 N 1.240 6 residues pruned to eliminate duplicates P: 6 7.844 2.133 -0.005 0.838 1.000 0.800 CB 1.235 Q: 6 7.758 1.692 0.515 0.797 0.800 0.800 N 1.304 R: 10 8.726 1.904 0.138 0.644 0.889 0.556 N 1.319 10 residues pruned to eliminate duplicates S: 7 5.525 1.767 0.250 0.662 0.833 0.333 CB 1.055 T: 10 8.640 1.788 0.380 0.783 1.000 0.667 CB 0.910 9 residues pruned to eliminate duplicates U: 7 4.899 1.530 0.230 0.490 1.000 0.667 CB 1.074 9 1.870 1.408 0.840 0.064 0.500 0.125 CB 0.905 ? V: 8 3.492 1.679 -0.113 0.212 0.857 0.429 CB 1.452 W: 11 5.634 1.883 -0.011 0.435 0.800 0.300 CB 1.279 X: 6 5.889 1.995 0.380 0.278 0.800 0.600 O 1.537 Y: 9 14.609 1.881 0.665 0.791 1.000 0.875 CB 1.278 9 residues pruned to eliminate duplicates Z: 6 4.585 1.579 0.728 0.409 0.600 0.400 O 1.378 Z: 8 12.858 1.981 0.580 0.835 1.000 0.714 CB 1.163 Z: 6 2.987 1.838 0.251 0.301 0.600 0.400 CB 1.209 Z: 7 6.465 1.717 0.384 0.666 0.833 0.667 CB 1.142 7 residues pruned to eliminate duplicates Z: 6 2.466 1.745 0.389 0.476 1.000 0.600 CB 0.466 Z: 6 2.517 1.984 -0.021 0.284 1.000 0.200 CB 0.740 Z: 7 4.448 1.807 0.517 0.659 0.667 0.667 CB 0.858 Z: 7 7.430 2.031 0.061 0.693 0.833 0.667 CB 1.416 7 residues pruned to eliminate duplicates Z: 7 6.698 1.767 0.366 0.412 0.833 0.500 O 1.491 Z: 7 4.378 1.585 0.712 0.386 0.667 0.667 N 1.115 Z: 9 12.743 1.804 0.517 0.812 0.875 0.750 CB 1.434 7 residues pruned to eliminate duplicates Z: 10 4.140 1.519 0.212 0.287 0.778 0.333 O 1.226 Z: 9 2.929 1.609 0.465 0.164 0.625 0.250 CB 1.058 Z: 8 6.500 1.703 0.659 0.462 0.714 0.429 CB 1.265 Z: 8 2.356 1.475 0.239 0.375 0.714 0.429 N 0.780 Z: 9 4.737 1.676 0.469 0.778 0.625 0.625 CB 0.852 Z: 7 6.579 1.868 0.517 0.641 1.000 0.667 CB 0.831 6 residues pruned to eliminate duplicates Z: 6 5.603 1.867 0.213 0.380 1.000 0.800 CB 1.258 Z: 6 5.922 1.875 0.330 0.328 1.000 0.600 CB 1.283 Z: 8 5.430 1.822 0.269 0.794 0.857 0.857 CB 0.800 Z: 8 12.211 1.952 0.359 0.813 1.000 0.857 CB 1.324 8 residues pruned to eliminate duplicates Z: 13 5.928 1.699 0.389 0.300 0.667 0.500 CB 1.361 Z: 12 3.446 1.587 0.417 0.136 0.636 0.364 N 1.142 Z: 12 3.013 1.542 0.041 0.172 0.818 0.182 CB 1.030 Z: 7 5.610 1.845 0.372 0.480 0.667 0.333 N 1.385 Z: 10 4.086 1.930 -0.017 0.326 0.667 0.333 CB 1.304 Z: 8 3.151 1.483 0.044 0.392 0.857 0.571 O 1.007 Z: 7 9.925 1.886 0.927 0.667 0.667 0.500 N 1.433 Z: 7 5.470 1.605 0.534 0.824 1.000 0.833 O 0.685 7 residues pruned to eliminate duplicates Z: 7 5.308 2.098 -0.064 0.455 0.833 0.667 CB 1.386 Z: 7 7.102 1.689 -0.036 0.695 1.000 0.833 CB 1.489 Z: 6 3.298 1.528 0.357 0.419 0.800 0.400 CB 0.968 Z: 7 4.828 1.926 -0.081 0.679 0.667 0.333 O 1.416 Z: 8 4.618 1.575 0.139 0.469 0.857 0.429 N 1.171 Z: 10 3.305 1.442 0.565 0.194 0.667 0.333 N 1.056 Z: 7 3.221 1.736 0.243 0.312 0.667 0.500 CB 1.125 7 residues pruned to eliminate duplicates Z: 6 3.877 1.732 0.617 0.323 0.600 0.400 N 1.254 Z: 10 6.421 1.856 0.207 0.518 0.778 0.333 CB 1.207 4 residues pruned to eliminate duplicates Z: 6 2.174 1.348 0.243 0.732 1.000 0.600 CB 0.471 Z: 8 7.139 1.949 0.404 0.806 1.000 0.857 CB 0.755 16 residues pruned to eliminate duplicates Z: 7 5.153 1.786 -0.142 0.550 1.000 0.833 CB 1.308 Z: 6 6.136 1.187 1.197 0.836 0.800 0.800 O 0.985 Z: 6 4.726 1.880 0.228 0.313 0.800 0.400 CB 1.408 Z: 10 9.310 1.845 0.279 0.567 1.000 0.556 CB 1.233 8 residues pruned to eliminate duplicates Z: 8 6.359 1.698 0.074 0.510 0.857 0.714 N 1.521 Z: 8 3.505 1.663 -0.113 0.375 0.857 0.714 CB 1.198 8 residues pruned to eliminate duplicates Z: 6 2.927 1.724 -0.136 0.359 0.800 0.400 N 1.280 6 residues pruned to eliminate duplicates 6 0.704 1.219 0.320 0.300 0.600 0.600 CB 0.408 ? Z: 8 3.724 1.462 0.445 0.497 0.714 0.143 CB 0.936 Z: 6 8.005 1.866 0.287 0.747 1.000 0.400 O 1.195 Z: 6 2.547 1.620 0.449 0.336 0.800 0.600 CB 0.725 Z: 10 4.698 1.610 0.405 0.282 0.889 0.556 CB 0.996 7 1.780 1.658 0.050 0.219 0.667 0.500 CB 0.870 ? Z: 7 2.780 1.638 0.122 0.387 0.667 0.667 CB 1.045 Z: 8 2.559 1.475 0.305 0.335 0.571 0.571 CB 1.054 Z: 7 3.591 1.673 0.318 0.324 0.833 0.500 CB 0.968 7 residues pruned to eliminate duplicates Z: 9 9.561 1.713 0.552 0.761 1.000 0.500 N 1.008 Z: 8 2.252 1.666 0.212 0.325 0.714 0.571 CB 0.715 Z: 6 5.413 1.825 0.106 0.485 1.000 0.800 N 1.217 Z: 7 3.197 1.756 -0.012 0.369 0.833 0.500 CB 1.038 Z: 11 5.356 1.708 0.465 0.280 0.700 0.400 CB 1.241 Z: 6 3.089 1.448 0.294 0.297 0.800 0.600 N 1.156 Z: 7 4.010 1.301 0.377 0.500 0.833 0.667 O 1.097 Z: 6 4.765 1.592 0.466 0.299 0.800 0.200 CB 1.429 Z: 12 7.603 1.789 0.604 0.309 0.818 0.455 CB 1.207 Z: 7 5.240 1.470 0.379 0.451 1.000 0.500 N 1.110 Z: 10 4.306 1.671 0.787 0.236 0.667 0.333 N 0.979 10 residues pruned to eliminate duplicates Z: 7 6.418 1.592 0.874 0.385 0.833 0.333 CB 1.191 Z: 8 3.660 1.683 0.344 0.393 0.571 0.429 CB 1.198 11 residues pruned to eliminate duplicates Z: 7 2.513 1.322 0.044 0.375 0.833 0.667 N 1.020 Z: 14 5.364 1.293 0.215 0.755 0.769 0.692 CB 0.980 Z: 7 3.244 1.430 -0.035 0.387 1.000 0.333 CB 1.082 Z: 7 3.431 1.762 0.412 0.212 0.667 0.500 N 1.187 Z: 6 2.425 1.620 0.484 0.490 0.600 0.600 CB 0.759 Z: 7 5.014 1.263 0.935 0.727 0.833 0.833 O 0.819 Z: 7 2.067 1.386 0.254 0.309 0.667 0.333 CB 0.900 Z: 6 3.824 1.769 0.102 0.313 0.800 0.400 CB 1.349 Z: 6 3.755 2.030 0.361 0.421 0.800 0.400 CB 0.825 6 residues pruned to eliminate duplicates Z: 6 2.339 1.479 -0.258 0.723 1.000 0.600 CB 0.780 Z: 9 3.996 1.636 0.458 0.267 0.625 0.500 N 1.235 9 residues pruned to eliminate duplicates Z: 13 3.873 1.472 0.181 0.281 0.750 0.500 N 1.098 13 residues pruned to eliminate duplicates Z: 7 5.763 1.839 0.195 0.678 0.833 0.500 CB 1.090 Z: 8 6.083 1.510 0.344 0.652 0.857 0.714 N 1.147 5 residues pruned to eliminate duplicates Z: 6 3.435 1.666 0.130 0.426 0.800 0.400 N 1.102 Z: 7 12.267 1.722 0.792 0.822 1.000 0.833 N 1.227 Z: 10 2.870 1.224 0.699 0.231 0.667 0.222 CB 0.944 Z: 8 3.357 1.524 -0.021 0.729 0.714 0.143 N 0.968 8 residues pruned to eliminate duplicates Z: 6 2.825 1.526 0.258 0.542 0.600 0.200 CB 1.053 Z: 9 3.975 1.717 0.172 0.390 0.625 0.250 CB 1.256 5 residues pruned to eliminate duplicates Z: 7 4.835 1.598 0.913 0.287 0.667 0.500 CB 1.231 Z: 6 2.833 1.516 0.139 0.335 0.800 0.600 CB 1.099 Z: 10 4.710 1.701 0.533 0.231 0.667 0.222 CB 1.236 Z: 6 4.358 1.386 0.661 0.505 0.800 0.800 N 1.053 Z: 6 3.381 1.219 0.733 0.620 0.800 0.400 N 0.799 Z: 7 8.036 1.965 0.487 0.495 0.667 0.667 O 1.693 Z: 7 6.270 1.649 0.232 0.535 0.833 0.667 CB 1.461 Z: 9 2.996 1.504 0.279 0.327 0.625 0.250 CB 1.066 Z: 9 3.247 1.693 0.313 0.391 0.875 0.375 CB 0.662 Z: 6 5.341 1.401 0.769 0.864 0.800 0.800 CB 0.883 Z: 6 2.796 1.529 -0.170 0.453 0.800 0.400 N 1.293 Z: 8 4.651 1.538 0.190 0.331 1.000 0.857 CB 1.155 8 residues pruned to eliminate duplicates Z: 7 2.375 1.350 0.656 0.767 1.000 0.833 CB 0.342 Z: 13 4.511 1.584 0.193 0.284 0.750 0.250 CB 1.171 Z: 10 2.583 1.727 0.028 0.099 0.667 0.444 CB 1.214 Z: 6 2.762 1.463 0.734 0.299 0.600 0.600 N 1.016 Z: 10 3.848 1.740 0.001 0.306 0.778 0.556 CB 1.175 6 1.729 1.084 0.694 0.339 0.600 0.400 O 0.837 ? Z: 6 2.035 1.193 0.160 0.329 1.000 0.600 N 0.794 Z: 6 2.914 1.514 0.535 0.509 0.800 0.600 N 0.695 Z: 7 4.254 1.618 0.622 0.463 0.667 0.333 CB 1.031 Z: 8 4.714 1.595 0.236 0.599 0.714 0.286 N 1.152 Z: 6 4.041 1.639 0.671 0.398 0.600 0.600 CB 1.225 Z: 6 3.834 1.733 0.300 0.459 0.800 0.400 CB 0.993 Z: 6 2.483 1.545 0.205 0.528 0.800 0.400 CB 0.725 7 1.812 1.413 0.031 0.087 0.833 0.333 O 1.038 ? 6 1.816 1.171 0.011 0.516 0.800 0.400 CB 0.845 ? Z: 11 3.743 1.621 0.335 0.278 0.700 0.500 CB 1.004 Z: 7 2.993 1.479 0.516 0.269 0.667 0.333 CB 1.063 Z: 7 4.549 1.695 0.223 0.368 0.833 0.500 CB 1.239 Z: 7 4.347 1.381 0.527 0.573 0.667 0.667 CB 1.177 Z: 7 2.164 1.351 0.405 0.356 0.500 0.500 N 1.088 6 1.618 1.141 0.394 0.405 0.800 0.600 N 0.628 ? Z: 14 3.613 1.533 0.281 0.210 0.615 0.385 CB 1.167 Z: 6 3.049 1.518 0.086 0.444 0.800 0.400 CB 1.095 Z: 8 2.394 1.388 0.356 0.368 0.714 0.571 N 0.776 Z: 8 4.182 1.590 0.304 0.446 0.714 0.714 CB 1.128 8 residues pruned to eliminate duplicates Z: 9 7.364 1.730 0.295 0.624 0.875 0.500 N 1.182 6 residues pruned to eliminate duplicates Z: 8 2.442 1.523 0.221 0.319 0.571 0.286 CB 1.060 Z: 9 9.088 1.840 0.418 0.630 0.875 0.500 CB 1.246 7 1.116 1.117 0.650 0.245 0.500 0.333 N 0.664 ? Z: 9 4.037 1.583 0.709 0.376 0.500 0.500 CB 1.204 Z: 9 4.027 1.715 0.522 0.406 0.625 0.375 CB 0.963 Z: 9 3.641 1.491 0.316 0.436 0.875 0.500 CB 0.801 Z: 8 3.035 1.270 0.297 0.347 0.857 0.857 N 0.959 Using tripeptides from previous cycle as seeds Z: 6 3.763 1.395 0.201 0.426 1.000 0.600 N 1.086 6 1.685 1.381 0.495 0.170 0.800 0.400 CB 0.681 ? Z: 7 6.404 1.722 0.459 0.416 0.833 0.333 O 1.363 6 residues pruned to eliminate duplicates Z: 6 3.331 1.549 0.502 0.259 0.800 0.400 CB 1.054 6 0.850 1.717 -0.014 0.296 0.600 0.600 CB 0.471 ? Z: 7 6.260 1.488 0.518 0.494 1.000 0.833 CB 1.139 Z: 7 4.931 1.334 0.588 0.468 0.833 0.500 O 1.178 Z: 7 2.523 1.883 0.224 0.342 0.500 0.000 CB 1.062 8 residues pruned to eliminate duplicates Z: 6 5.120 1.687 0.477 0.291 0.800 0.200 N 1.452 9 residues pruned to eliminate duplicates Z: 6 3.802 1.551 0.268 0.319 1.000 0.400 O 1.056 6 residues pruned to eliminate duplicates Z: 6 3.870 1.980 0.260 0.268 0.600 0.400 CB 1.506 8 residues pruned to eliminate duplicates Z: 6 3.827 1.407 0.639 0.311 1.000 0.600 N 0.915 Z: 6 6.163 1.768 0.575 0.363 0.800 0.800 CB 1.433 5 residues pruned to eliminate duplicates Z: 9 5.431 1.558 0.503 0.653 0.875 0.625 CB 0.813 3 residues pruned to eliminate duplicates Z: 9 8.737 1.649 0.583 0.745 0.875 0.500 CB 1.086 9 residues pruned to eliminate duplicates Z: 8 5.573 1.674 0.981 0.517 0.714 0.143 CB 0.874 8 residues pruned to eliminate duplicates Z: 11 8.922 1.655 0.387 0.670 0.900 0.600 CB 1.167 10 residues pruned to eliminate duplicates Z: 8 4.235 1.334 0.441 0.485 0.714 0.429 N 1.183 Z: 8 4.826 1.557 0.230 0.399 0.857 0.571 O 1.235 Z: 7 3.998 1.744 0.425 0.391 0.667 0.500 CB 1.106 Z: 6 4.875 1.807 0.469 0.379 0.800 0.600 N 1.168 4 residues pruned to eliminate duplicates Z: 6 4.252 1.676 0.002 0.350 1.000 0.800 N 1.332 Z: 12 11.148 1.610 0.502 0.787 0.909 0.545 O 1.188 10 residues pruned to eliminate duplicates Z: 9 9.580 1.695 0.397 0.754 0.875 0.625 O 1.303 9 residues pruned to eliminate duplicates Z: 8 6.265 1.667 0.372 0.800 1.000 0.571 O 0.796 8 residues pruned to eliminate duplicates Z: 10 4.094 1.744 0.398 0.442 0.667 0.333 CB 0.891 10 residues pruned to eliminate duplicates Z: 9 9.365 1.711 0.380 0.749 0.875 0.625 O 1.283 9 residues pruned to eliminate duplicates Z: 8 11.271 1.791 0.933 0.626 0.857 0.714 CB 1.275 6 residues pruned to eliminate duplicates Z: 11 3.608 1.693 0.170 0.611 0.800 0.300 CB 0.648 11 residues pruned to eliminate duplicates Z: 11 4.241 1.736 0.113 0.423 0.900 0.400 CB 0.836 Z: 6 7.185 1.442 0.771 0.838 1.000 0.600 CB 0.940 11 residues pruned to eliminate duplicates Z: 7 4.867 1.684 0.630 0.749 0.667 0.500 CB 0.869 7 residues pruned to eliminate duplicates Z: 10 7.297 1.852 0.518 0.553 0.778 0.444 CB 1.056 22 residues pruned to eliminate duplicates Z: 6 4.996 1.855 0.593 0.585 0.800 0.200 CB 0.871 6 residues pruned to eliminate duplicates Z: 7 4.995 1.844 0.849 0.622 0.833 0.500 CB 0.640 7 residues pruned to eliminate duplicates Z: 10 5.267 1.669 0.823 0.390 0.556 0.222 N 1.167 10 residues pruned to eliminate duplicates Z: 7 10.399 1.962 0.518 0.847 1.000 0.833 CB 1.058 8 residues pruned to eliminate duplicates Z: 9 8.726 1.788 0.367 0.765 1.000 0.625 CB 0.998 13 residues pruned to eliminate duplicates Z: 8 11.405 1.933 0.242 0.783 1.000 0.571 CB 1.400 9 residues pruned to eliminate duplicates Z: 8 7.321 1.997 -0.017 0.664 0.857 0.571 CB 1.412 8 residues pruned to eliminate duplicates Z: 8 7.795 1.874 0.105 0.696 1.000 0.571 CB 1.190 8 residues pruned to eliminate duplicates Z: 8 7.794 2.184 0.099 0.563 0.857 0.714 CB 1.347 Z: 10 9.066 1.900 0.072 0.822 1.000 0.333 CB 1.122 17 residues pruned to eliminate duplicates Z: 9 7.954 2.156 -0.135 0.784 0.875 0.750 CB 1.343 9 residues pruned to eliminate duplicates Z: 10 11.403 2.055 0.037 0.726 1.000 0.667 CB 1.455 10 residues pruned to eliminate duplicates Z: 6 11.521 2.287 0.629 0.843 0.800 0.800 CB 1.288 6 residues pruned to eliminate duplicates Z: 6 8.128 2.027 0.718 0.667 0.800 0.400 CB 1.117 6 residues pruned to eliminate duplicates Z: 10 12.018 1.844 0.424 0.542 1.000 0.556 CB 1.464 8 residues pruned to eliminate duplicates Z: 8 14.293 2.058 0.617 0.814 0.857 0.571 CB 1.441 9 residues pruned to eliminate duplicates Z: 8 19.438 2.040 0.779 0.874 1.000 0.714 CB 1.473 10 residues pruned to eliminate duplicates Z: 9 11.345 2.037 0.681 0.804 0.875 0.625 CB 1.027 9 residues pruned to eliminate duplicates Z: 8 10.784 2.135 0.366 0.704 0.714 0.571 CB 1.626 7 residues pruned to eliminate duplicates Z: 9 12.087 2.037 0.490 0.847 0.750 0.750 CB 1.394 9 residues pruned to eliminate duplicates Z: 11 10.605 1.801 0.408 0.679 0.800 0.400 CB 1.402 9 residues pruned to eliminate duplicates Z: 11 9.346 1.733 0.526 0.752 0.800 0.600 CB 1.116 11 residues pruned to eliminate duplicates Z: 9 12.491 1.879 0.711 0.731 0.875 0.625 CB 1.275 10 residues pruned to eliminate duplicates Z: 9 11.534 1.840 0.542 0.773 0.875 0.500 CB 1.290 8 residues pruned to eliminate duplicates Z: 6 7.159 1.806 0.485 0.698 1.000 0.400 CB 0.997 5 residues pruned to eliminate duplicates Z: 14 12.433 1.701 0.617 0.693 0.846 0.615 N 1.242 12 residues pruned to eliminate duplicates Z: 6 7.026 1.788 0.725 0.763 1.000 0.800 CB 0.807 6 residues pruned to eliminate duplicates Z: 14 9.645 1.694 0.624 0.577 0.769 0.462 N 1.174 13 residues pruned to eliminate duplicates Z: 7 7.622 1.628 0.696 0.536 1.000 0.833 O 1.089 Z: 9 5.689 1.685 0.460 0.314 0.750 0.500 O 1.340 9 residues pruned to eliminate duplicates Z: 11 11.049 1.698 0.678 0.577 0.900 0.600 CB 1.265 27 residues pruned to eliminate duplicates Z: 8 9.780 1.712 0.365 0.838 1.000 0.714 O 1.183 9 residues pruned to eliminate duplicates Z: 8 7.407 1.590 0.211 0.831 1.000 1.000 N 1.092 8 residues pruned to eliminate duplicates Z: 6 3.204 1.549 0.404 0.637 0.800 0.400 N 0.725 5 residues pruned to eliminate duplicates Z: 8 14.963 2.156 0.359 0.626 1.000 0.571 CB 1.715 7 residues pruned to eliminate duplicates Z: 8 15.870 2.085 0.703 0.754 1.000 0.857 CB 1.347 10 residues pruned to eliminate duplicates Z: 9 19.293 2.062 0.745 0.690 1.000 0.625 O 1.594 8 residues pruned to eliminate duplicates Z: 11 13.256 1.799 0.805 0.846 1.000 0.600 CB 0.959 11 residues pruned to eliminate duplicates Z: 11 14.245 2.082 0.499 0.636 0.900 0.500 CB 1.412 11 residues pruned to eliminate duplicates Z: 12 12.410 1.979 0.671 0.525 0.818 0.455 CB 1.348 12 residues pruned to eliminate duplicates Z: 16 12.931 1.838 0.533 0.453 0.867 0.467 CB 1.435 11 residues pruned to eliminate duplicates Z: 12 16.615 1.706 0.903 0.701 1.000 0.727 CB 1.285 12 residues pruned to eliminate duplicates Z: 6 6.942 2.023 0.343 0.551 0.800 0.400 CB 1.359 Z: 8 10.725 1.802 0.452 0.706 1.000 0.571 CB 1.284 6 residues pruned to eliminate duplicates Z: 6 11.894 2.094 0.638 0.579 1.000 0.600 CB 1.437 6 residues pruned to eliminate duplicates Z: 7 11.792 1.997 0.518 0.560 1.000 0.333 CB 1.498 7 residues pruned to eliminate duplicates Z: 8 9.121 1.786 0.240 0.686 0.857 0.714 CB 1.531 Z: 9 9.192 1.571 0.460 0.812 0.875 0.750 CB 1.234 8 residues pruned to eliminate duplicates Z: 8 8.466 1.702 0.146 0.843 1.000 0.714 CB 1.221 8 residues pruned to eliminate duplicates Z: 6 4.628 1.805 -0.009 0.550 0.800 0.400 O 1.377 6 residues pruned to eliminate duplicates Z: 6 5.939 1.997 0.225 0.546 0.800 0.200 CB 1.297 7 residues pruned to eliminate duplicates Z: 9 3.439 1.687 -0.031 0.669 0.875 0.500 CB 0.727 9 residues pruned to eliminate duplicates Z: 6 11.534 2.083 0.304 0.849 1.000 0.800 CB 1.407 6 residues pruned to eliminate duplicates Z: 7 10.525 2.002 0.273 0.758 1.000 0.667 CB 1.340 7 residues pruned to eliminate duplicates Z: 6 9.957 2.136 0.310 0.660 0.800 0.600 CB 1.715 6 residues pruned to eliminate duplicates Z: 8 7.137 1.859 0.266 0.721 1.000 0.571 CB 0.939 8 residues pruned to eliminate duplicates Z: 8 5.540 2.099 -0.006 0.568 0.857 0.286 CB 1.097 7 residues pruned to eliminate duplicates Z: 8 12.647 1.671 0.817 0.766 1.000 0.571 CB 1.244 7 residues pruned to eliminate duplicates Z: 6 13.126 2.098 0.548 0.803 1.000 0.800 CB 1.387 6 residues pruned to eliminate duplicates Z: 8 10.102 2.184 0.604 0.503 0.857 0.286 CB 1.268 8 residues pruned to eliminate duplicates Z: 9 7.968 2.094 0.480 0.470 0.875 0.125 CB 1.071 9 residues pruned to eliminate duplicates Z: 9 9.462 2.095 0.521 0.568 0.875 0.625 CB 1.123 9 residues pruned to eliminate duplicates Z: 8 5.327 2.139 0.271 0.441 0.714 0.429 CB 1.101 8 residues pruned to eliminate duplicates Z: 7 4.710 2.185 0.570 0.264 0.667 0.167 CB 1.101 7 residues pruned to eliminate duplicates Z: 13 6.672 1.641 0.545 0.239 0.750 0.500 CB 1.369 14 residues pruned to eliminate duplicates 257 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 15 D: 8 E: 7 F: 10 G: 6 H: 6 I: 6 J: 10 K: 8 L: 7 M: 6 N: 7 O: 6 P: 14 Q: 14 R: 13 S: 6 T: 10 U: 9 V: 15 W: 16 X: 8 Y: 8 Z: 7 Z: 9 Z: 12 CC for partial structure against native data = 16.18 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.434, Connect. = 0.574 for dens.mod. cycle 1 = 0.300, Contrast = 0.493, Connect. = 0.598 for dens.mod. cycle 2 = 0.300, Contrast = 0.549, Connect. = 0.639 for dens.mod. cycle 3 = 0.300, Contrast = 0.551, Connect. = 0.649 for dens.mod. cycle 4 = 0.300, Contrast = 0.553, Connect. = 0.656 for dens.mod. cycle 5 = 0.300, Contrast = 0.553, Connect. = 0.661 for dens.mod. cycle 6 = 0.300, Contrast = 0.553, Connect. = 0.665 for dens.mod. cycle 7 = 0.300, Contrast = 0.552, Connect. = 0.668 for dens.mod. cycle 8 = 0.300, Contrast = 0.552, Connect. = 0.670 for dens.mod. cycle 9 = 0.300, Contrast = 0.551, Connect. = 0.672 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2483 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 604 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.240 1.781 0.067 0.470 0.833 0.500 N 1.392 B: 6 4.493 1.801 0.537 0.297 0.600 0.400 CB 1.518 C: 6 9.205 1.817 0.857 0.790 0.600 0.400 N 1.576 D: 6 4.645 1.528 0.680 0.618 0.600 0.400 O 1.206 E: 12 4.623 1.749 0.115 0.185 0.727 0.364 CB 1.435 F: 12 10.959 1.932 0.383 0.635 0.818 0.455 CB 1.333 G: 7 10.566 1.838 0.677 0.535 0.833 0.500 N 1.622 H: 7 3.908 1.553 1.152 0.276 0.667 0.500 CB 0.923 7 residues pruned to eliminate duplicates I: 10 4.719 1.801 0.035 0.464 0.667 0.222 CB 1.313 J: 7 2.942 1.579 0.353 0.083 0.667 0.167 O 1.446 K: 8 5.599 1.958 -0.090 0.733 0.857 0.714 CB 1.123 L: 8 6.281 1.868 0.127 0.684 0.714 0.714 O 1.333 M: 9 3.642 1.600 0.493 0.254 0.625 0.250 CB 1.142 N: 7 5.764 1.979 0.252 0.842 0.833 0.833 CB 0.849 6 1.099 1.435 0.017 0.295 0.600 0.400 CB 0.706 ? O: 13 7.841 1.805 0.592 0.461 0.750 0.417 CB 1.092 14 residues pruned to eliminate duplicates P: 7 5.252 1.697 0.313 0.771 0.833 0.667 CB 0.909 Q: 17 5.364 1.644 0.377 0.154 0.750 0.125 CB 1.207 R: 8 2.063 1.899 0.133 0.275 0.429 0.429 CB 1.091 S: 9 5.448 1.628 0.220 0.422 0.750 0.375 CB 1.402 6 1.806 1.681 0.048 0.583 0.800 0.600 CB 0.529 ? T: 8 4.922 1.779 0.450 0.452 0.571 0.571 CB 1.325 U: 9 4.969 1.630 0.271 0.347 0.875 0.375 CB 1.144 V: 7 2.930 1.779 0.072 0.358 0.833 0.333 CB 0.878 W: 7 8.345 1.875 0.668 0.616 0.667 0.500 O 1.464 6 residues pruned to eliminate duplicates X: 6 3.221 1.785 0.444 0.418 0.600 0.600 CB 1.015 Y: 6 3.266 1.655 0.551 0.301 0.800 0.400 CB 0.888 7 1.229 1.555 0.510 0.223 0.333 0.167 O 0.886 ? Z: 6 4.740 1.785 0.269 0.291 0.800 0.400 N 1.479 Z: 8 3.860 1.795 0.164 0.287 0.714 0.286 CB 1.241 Z: 6 3.802 1.765 -0.142 0.452 1.000 0.800 N 1.179 5 residues pruned to eliminate duplicates Z: 7 7.035 1.591 1.071 0.411 0.833 0.500 O 1.148 Z: 7 8.156 1.772 0.438 0.664 0.833 0.500 O 1.347 6 0.930 1.528 0.263 0.100 0.400 0.400 N 0.898 ? Z: 7 3.419 1.653 0.332 0.577 0.667 0.667 CB 0.882 Z: 7 4.933 1.691 0.539 0.509 0.833 0.667 CB 0.920 Z: 11 6.635 1.723 0.246 0.575 0.700 0.500 CB 1.299 Z: 8 4.976 1.699 0.105 0.727 0.857 0.571 CB 0.953 7 residues pruned to eliminate duplicates Z: 11 4.626 1.620 0.207 0.455 0.800 0.500 CB 0.979 Z: 6 4.795 1.879 0.153 0.463 1.000 0.400 CB 1.028 Z: 6 3.349 1.576 0.459 0.478 0.600 0.600 N 1.109 6 residues pruned to eliminate duplicates Z: 7 3.173 1.678 0.360 0.368 0.500 0.333 N 1.308 Z: 11 3.526 1.580 0.487 0.288 0.600 0.300 CB 1.004 Z: 9 3.859 1.385 0.352 0.374 0.875 0.750 CB 0.952 Z: 6 6.362 2.086 0.154 0.423 0.800 0.200 N 1.600 6 residues pruned to eliminate duplicates Z: 6 5.895 1.603 0.726 0.445 0.800 0.400 CB 1.260 Z: 9 3.517 1.666 -0.009 0.459 0.750 0.375 CB 1.048 7 residues pruned to eliminate duplicates Z: 9 6.200 1.821 0.333 0.473 0.875 0.625 CB 1.061 Z: 8 8.699 2.093 0.432 0.801 0.857 0.857 CB 0.984 22 residues pruned to eliminate duplicates Z: 7 2.012 1.545 0.656 0.096 0.500 0.167 O 1.077 Z: 8 2.943 1.850 -0.281 0.407 0.857 0.571 CB 1.077 Z: 9 4.093 1.698 -0.089 0.350 0.875 0.375 O 1.258 Z: 10 5.636 1.804 0.372 0.386 0.778 0.556 CB 1.101 Z: 9 4.569 1.836 0.360 0.368 0.875 0.375 CB 0.852 Z: 8 4.952 1.763 -0.035 0.577 0.714 0.571 CB 1.430 Z: 6 4.259 1.869 0.260 0.582 0.800 0.800 CB 0.934 Z: 11 4.810 1.539 0.147 0.289 0.900 0.400 CB 1.214 Z: 6 6.770 1.759 0.516 0.824 0.800 0.800 CB 1.072 8 residues pruned to eliminate duplicates Z: 9 5.539 1.840 0.134 0.347 0.750 0.375 CB 1.478 Z: 6 6.562 2.004 0.501 0.656 0.800 0.600 CB 1.055 Z: 6 5.260 1.671 1.049 0.528 0.800 0.600 CB 0.835 6 residues pruned to eliminate duplicates Z: 6 5.175 2.032 0.015 0.411 0.800 0.400 N 1.541 6 residues pruned to eliminate duplicates Z: 6 3.067 1.598 0.162 0.667 0.800 0.800 O 0.792 Z: 8 3.219 1.513 0.514 0.300 0.571 0.429 CB 1.163 Z: 7 4.328 1.114 0.996 0.697 1.000 0.500 CB 0.664 Z: 8 4.380 1.542 0.626 0.523 0.714 0.429 CB 0.903 Z: 8 4.596 1.718 0.389 0.357 0.714 0.571 CB 1.190 6 1.735 1.655 -0.076 0.346 0.600 0.600 CB 0.999 ? Z: 8 2.425 1.550 -0.018 0.303 0.714 0.429 CB 1.049 Z: 6 3.162 1.513 0.638 0.296 0.800 0.600 CB 0.897 Z: 10 4.243 1.569 0.343 0.281 0.667 0.444 CB 1.289 Z: 6 5.915 1.661 0.465 0.545 0.800 0.600 N 1.301 Z: 7 4.660 1.535 -0.013 0.692 1.000 0.667 CB 1.053 Z: 10 3.429 1.718 0.049 0.294 0.667 0.556 CB 1.199 10 residues pruned to eliminate duplicates Z: 7 3.677 1.688 0.198 0.406 0.833 0.667 CB 0.983 7 residues pruned to eliminate duplicates Z: 6 3.515 1.431 0.374 0.490 0.800 0.800 CB 1.010 Z: 7 9.873 1.943 0.562 0.784 0.833 0.833 N 1.241 Z: 7 4.821 1.701 0.486 0.399 0.667 0.667 O 1.299 Z: 6 2.050 1.420 0.476 0.434 0.400 0.400 CA 1.171 Z: 13 2.845 1.355 0.492 0.172 0.667 0.333 CB 0.907 Z: 6 4.326 1.560 0.252 0.693 0.800 0.600 O 1.038 Z: 8 3.125 1.391 0.806 0.258 0.714 0.143 N 0.868 Z: 9 3.355 1.380 0.559 0.270 0.750 0.375 CB 0.955 Z: 6 4.074 1.408 0.548 0.659 1.000 0.600 CB 0.721 Z: 6 2.898 1.358 0.573 0.330 0.800 0.600 CB 0.914 Z: 9 7.039 1.582 0.315 0.638 1.000 0.625 CB 1.051 7 residues pruned to eliminate duplicates Z: 6 6.445 1.947 0.522 0.394 0.800 0.600 CB 1.360 6 residues pruned to eliminate duplicates Z: 8 5.170 1.534 0.463 0.797 0.857 0.571 CB 0.783 Z: 7 6.975 1.928 -0.003 0.821 1.000 0.833 CB 1.121 Z: 18 6.557 1.582 0.412 0.286 0.765 0.412 CB 1.185 Z: 7 2.868 1.406 0.245 0.776 1.000 0.833 O 0.524 6 0.740 1.572 0.083 0.100 0.400 0.200 N 0.810 ? Z: 6 2.670 1.442 0.663 0.290 0.800 0.600 CB 0.788 Z: 7 3.003 1.835 0.242 0.342 0.500 0.333 CB 1.278 Z: 9 5.242 1.400 0.532 0.671 0.875 0.750 N 0.843 Z: 6 3.489 1.338 0.554 0.556 0.800 0.600 CB 0.888 Z: 9 4.109 1.348 0.484 0.503 0.750 0.500 CB 0.965 6 0.948 1.356 -0.133 0.448 0.600 0.400 CB 0.634 ? Z: 8 8.706 1.872 0.527 0.760 1.000 0.714 CB 0.913 Z: 6 2.417 1.550 0.441 0.343 0.600 0.200 CB 0.957 Z: 6 9.596 1.690 0.930 0.452 1.000 0.600 O 1.382 6 1.654 1.323 0.222 0.296 0.600 0.400 N 0.958 ? Z: 6 5.527 1.408 0.721 0.557 1.000 0.600 N 0.965 Z: 6 2.613 1.529 0.769 0.100 0.600 0.200 CB 1.200 Z: 6 5.672 1.650 0.285 0.653 0.800 0.600 CB 1.297 Z: 7 4.968 1.655 -0.047 0.666 0.833 0.500 CB 1.323 7 residues pruned to eliminate duplicates Z: 6 2.001 1.497 0.060 0.421 0.600 0.400 CB 1.021 Z: 7 2.989 1.412 0.185 0.336 1.000 0.500 CB 0.873 Z: 6 3.107 1.404 0.494 0.431 0.600 0.200 CA 1.186 Z: 7 4.323 1.468 0.649 0.441 0.667 0.500 O 1.162 Z: 6 2.365 1.316 0.339 0.424 0.800 0.400 O 0.812 Z: 7 2.805 1.385 0.198 0.243 0.833 0.500 CB 1.115 Z: 9 7.604 1.827 0.309 0.578 0.750 0.625 CB 1.391 Z: 6 7.356 1.667 0.189 0.732 1.000 0.600 O 1.347 Z: 11 5.513 1.611 0.207 0.315 0.800 0.300 N 1.375 6 1.211 1.171 0.443 0.299 0.600 0.400 CB 0.669 ? Z: 17 6.268 1.650 0.785 0.286 0.812 0.188 CB 0.833 Z: 7 2.928 1.578 0.104 0.307 0.667 0.667 CB 1.275 Z: 6 2.100 1.460 0.126 0.297 0.800 0.400 CB 0.896 Z: 8 5.106 1.573 0.750 0.319 0.857 0.571 CB 0.999 Z: 8 7.425 1.978 1.009 0.768 0.714 0.571 CB 0.780 Z: 7 2.910 1.504 0.227 0.246 0.667 0.333 CB 1.294 Z: 6 2.637 1.269 0.149 0.396 0.800 0.600 N 1.128 Z: 7 2.734 1.547 0.238 0.572 0.833 0.667 CB 0.652 Z: 12 3.747 1.640 0.055 0.267 0.727 0.273 O 1.171 22 residues pruned to eliminate duplicates Z: 6 3.272 1.566 0.064 0.292 0.800 0.400 CB 1.386 7 1.695 1.363 0.398 0.233 0.500 0.500 N 0.991 ? Z: 6 2.498 1.404 0.007 0.377 1.000 0.800 CB 0.900 Z: 10 5.176 1.631 -0.024 0.606 0.889 0.778 CB 1.102 4 residues pruned to eliminate duplicates Z: 8 7.111 1.710 0.392 0.549 0.857 0.143 N 1.256 Z: 8 2.441 1.464 0.513 0.307 0.571 0.286 CB 0.903 Z: 8 7.653 1.945 0.216 0.509 0.857 0.714 CB 1.414 8 residues pruned to eliminate duplicates Z: 7 3.437 1.494 0.233 0.400 0.833 0.500 CB 1.016 Z: 6 2.158 1.454 0.128 0.309 0.800 0.600 CB 0.909 Z: 6 4.737 1.037 1.088 0.767 1.000 0.400 N 0.772 Z: 6 6.781 1.942 0.367 0.441 0.800 0.200 CB 1.518 6 residues pruned to eliminate duplicates Z: 11 4.650 1.357 0.222 0.329 0.900 0.600 CB 1.188 6 1.425 1.198 0.755 0.280 0.400 0.200 CB 0.971 ? 6 0.868 1.147 0.728 0.401 0.600 0.600 CB 0.362 ? Z: 12 9.747 1.641 0.594 0.464 1.000 0.455 CB 1.166 11 residues pruned to eliminate duplicates Z: 11 4.608 1.606 0.405 0.241 0.700 0.400 N 1.246 Z: 12 4.982 1.551 0.519 0.360 0.545 0.273 CB 1.359 Z: 14 4.131 1.548 0.420 0.395 0.769 0.538 CB 0.757 12 residues pruned to eliminate duplicates Z: 9 3.775 1.582 0.297 0.319 0.750 0.375 CB 1.060 9 residues pruned to eliminate duplicates Z: 6 3.395 1.526 -0.027 0.421 0.800 0.400 N 1.387 7 1.366 1.110 0.052 0.515 0.833 0.500 CB 0.564 ? Z: 6 4.020 1.647 0.349 0.412 0.800 0.600 CB 1.110 Z: 6 3.617 1.762 0.299 0.454 0.600 0.600 CB 1.235 6 1.435 1.359 0.347 0.290 0.600 0.400 CB 0.739 ? Z: 6 2.132 1.436 0.709 0.277 0.600 0.600 CB 0.833 Z: 7 2.596 1.587 1.019 0.278 0.500 0.500 CB 0.850 Z: 10 4.076 1.405 0.316 0.319 0.889 0.556 CB 1.009 Using tripeptides from previous cycle as seeds Z: 8 3.018 1.354 0.353 0.289 0.857 0.571 N 0.921 9 residues pruned to eliminate duplicates Z: 6 5.110 1.739 0.197 0.548 0.800 0.800 CB 1.310 Z: 6 4.124 1.569 0.909 0.430 1.000 0.200 CB 0.661 Z: 6 3.989 1.453 0.898 0.391 0.600 0.200 CB 1.209 Z: 6 3.750 1.683 0.607 0.152 1.000 0.600 CB 0.951 6 residues pruned to eliminate duplicates Z: 6 7.071 1.921 0.290 0.378 1.000 0.600 CB 1.454 7 residues pruned to eliminate duplicates Z: 6 3.264 1.627 0.293 0.218 0.800 0.400 CB 1.208 Z: 6 5.357 1.727 0.382 0.410 1.000 0.400 CB 1.103 12 residues pruned to eliminate duplicates Z: 6 6.911 1.601 0.575 0.451 1.000 0.800 CB 1.289 7 residues pruned to eliminate duplicates Z: 6 4.675 1.524 0.406 0.394 1.000 0.400 O 1.091 10 residues pruned to eliminate duplicates Z: 6 3.918 1.420 0.199 0.408 1.000 0.600 O 1.134 6 residues pruned to eliminate duplicates Z: 8 9.068 1.799 0.735 0.416 0.857 0.429 CB 1.398 9 residues pruned to eliminate duplicates Z: 9 6.904 1.730 0.629 0.821 0.875 0.625 CB 0.749 6 residues pruned to eliminate duplicates Z: 9 12.241 1.645 0.605 0.827 1.000 0.750 CB 1.235 9 residues pruned to eliminate duplicates Z: 9 9.300 1.736 0.849 0.642 0.875 0.500 CB 1.026 9 residues pruned to eliminate duplicates Z: 14 5.599 1.649 0.441 0.448 0.769 0.308 CB 0.896 14 residues pruned to eliminate duplicates Z: 10 6.114 1.705 0.394 0.702 0.778 0.444 CB 0.917 10 residues pruned to eliminate duplicates Z: 10 5.025 1.608 0.057 0.540 0.889 0.222 CB 1.066 10 residues pruned to eliminate duplicates Z: 10 6.974 1.931 0.319 0.386 0.778 0.111 CB 1.325 10 residues pruned to eliminate duplicates Z: 8 6.199 1.738 0.500 0.476 0.714 0.429 CB 1.290 15 residues pruned to eliminate duplicates Z: 13 6.318 1.627 0.564 0.418 0.667 0.417 CB 1.171 13 residues pruned to eliminate duplicates Z: 14 6.575 1.651 0.725 0.258 0.692 0.385 N 1.219 15 residues pruned to eliminate duplicates Z: 14 15.154 1.743 0.875 0.755 0.846 0.692 CB 1.211 13 residues pruned to eliminate duplicates Z: 12 6.329 1.566 0.154 0.606 0.909 0.545 O 1.050 12 residues pruned to eliminate duplicates Z: 21 9.846 1.682 0.528 0.411 0.850 0.200 CB 1.106 21 residues pruned to eliminate duplicates Z: 22 8.383 1.742 0.423 0.287 0.810 0.238 CB 1.159 22 residues pruned to eliminate duplicates Z: 11 6.996 1.673 0.710 0.659 0.700 0.300 CB 0.953 11 residues pruned to eliminate duplicates Z: 19 9.140 1.734 0.642 0.325 0.778 0.500 CB 1.179 19 residues pruned to eliminate duplicates Z: 16 7.939 1.609 0.457 0.498 0.800 0.600 CB 1.096 16 residues pruned to eliminate duplicates Z: 11 3.580 1.742 0.035 0.266 0.700 0.400 CB 1.170 Z: 12 8.738 1.690 0.302 0.545 1.000 0.273 CB 1.146 11 residues pruned to eliminate duplicates Z: 7 4.645 1.721 0.300 0.745 0.667 0.500 CB 1.021 7 residues pruned to eliminate duplicates Z: 8 3.512 1.792 0.334 0.401 0.429 0.429 CB 1.439 8 residues pruned to eliminate duplicates Z: 8 2.671 1.673 0.018 0.241 0.571 0.000 CB 1.399 Z: 6 4.602 1.380 0.785 0.844 1.000 0.800 CB 0.622 Z: 7 3.507 1.746 0.676 0.578 0.833 0.167 CB 0.544 Z: 9 5.029 1.650 0.596 0.662 0.875 0.625 CB 0.665 16 residues pruned to eliminate duplicates Z: 19 5.629 1.647 0.378 0.286 0.667 0.333 N 1.116 23 residues pruned to eliminate duplicates Z: 7 10.068 1.780 0.486 0.720 1.000 0.500 O 1.274 17 residues pruned to eliminate duplicates Z: 8 10.526 2.210 0.386 0.851 1.000 0.714 CB 0.961 8 residues pruned to eliminate duplicates Z: 9 10.657 1.920 0.669 0.852 0.875 0.875 CB 0.994 8 residues pruned to eliminate duplicates Z: 7 9.792 2.234 0.177 0.854 1.000 0.500 CB 1.123 7 residues pruned to eliminate duplicates Z: 7 10.412 2.336 -0.023 0.812 1.000 0.500 CB 1.420 7 residues pruned to eliminate duplicates Z: 12 8.930 1.972 0.336 0.523 0.727 0.455 CB 1.375 12 residues pruned to eliminate duplicates Z: 9 7.166 2.195 -0.074 0.638 0.875 0.500 CB 1.251 9 residues pruned to eliminate duplicates Z: 9 7.610 2.183 0.292 0.506 0.875 0.375 CB 1.084 9 residues pruned to eliminate duplicates Z: 8 6.856 2.212 0.046 0.683 1.000 0.286 CB 0.947 8 residues pruned to eliminate duplicates Z: 7 4.857 1.683 0.724 0.429 0.667 0.167 N 1.103 Z: 9 9.307 1.936 0.440 0.711 0.750 0.500 CB 1.300 7 residues pruned to eliminate duplicates Z: 9 14.050 1.939 0.694 0.868 0.875 0.625 CB 1.263 9 residues pruned to eliminate duplicates Z: 9 15.290 1.990 0.634 0.890 1.000 0.875 CB 1.196 9 residues pruned to eliminate duplicates Z: 8 15.728 2.002 0.543 0.892 1.000 0.857 CB 1.383 8 residues pruned to eliminate duplicates Z: 6 12.275 1.987 0.442 0.823 1.000 0.600 CB 1.449 6 residues pruned to eliminate duplicates Z: 9 16.280 2.009 0.643 0.888 1.000 0.625 CB 1.256 9 residues pruned to eliminate duplicates Z: 12 5.693 1.725 0.602 0.662 0.727 0.636 CB 0.735 Z: 14 7.637 1.689 0.416 0.703 0.692 0.615 CB 1.063 12 residues pruned to eliminate duplicates Z: 14 10.132 1.734 0.539 0.735 0.769 0.538 CB 1.108 28 residues pruned to eliminate duplicates Z: 15 12.307 1.686 0.643 0.778 0.786 0.643 CB 1.182 12 residues pruned to eliminate duplicates Z: 15 14.894 1.666 0.697 0.719 0.857 0.571 CB 1.347 14 residues pruned to eliminate duplicates Z: 11 8.707 1.727 0.441 0.711 0.900 0.500 CB 1.015 11 residues pruned to eliminate duplicates Z: 11 9.919 1.806 0.604 0.648 0.800 0.500 CB 1.178 11 residues pruned to eliminate duplicates Z: 7 2.726 1.710 0.087 0.624 0.833 0.333 CB 0.639 7 residues pruned to eliminate duplicates Z: 13 6.566 1.684 0.356 0.435 0.833 0.583 CB 1.065 Z: 6 3.948 1.679 0.077 0.432 0.800 0.200 CB 1.310 Z: 11 17.248 2.099 0.393 0.735 1.000 0.800 CB 1.511 11 residues pruned to eliminate duplicates Z: 10 11.463 1.912 0.615 0.620 0.889 0.556 CB 1.243 10 residues pruned to eliminate duplicates Z: 17 16.485 1.925 0.530 0.488 1.000 0.562 CB 1.417 11 residues pruned to eliminate duplicates Z: 10 18.400 1.912 0.714 0.690 1.000 0.778 N 1.572 10 residues pruned to eliminate duplicates Z: 9 15.298 2.166 0.537 0.667 0.875 0.625 CB 1.591 9 residues pruned to eliminate duplicates Z: 18 16.150 1.853 0.618 0.474 0.941 0.588 CB 1.425 18 residues pruned to eliminate duplicates Z: 9 16.744 2.026 0.873 0.649 0.875 0.500 CB 1.551 9 residues pruned to eliminate duplicates Z: 10 6.510 1.760 0.584 0.346 0.667 0.444 CB 1.381 10 residues pruned to eliminate duplicates Z: 18 15.191 1.874 0.695 0.427 0.882 0.529 CB 1.417 18 residues pruned to eliminate duplicates Z: 16 9.512 1.894 0.280 0.360 0.867 0.467 CB 1.360 16 residues pruned to eliminate duplicates Z: 16 13.528 1.909 0.511 0.461 0.933 0.533 CB 1.351 16 residues pruned to eliminate duplicates Z: 10 2.754 1.559 0.263 0.176 0.667 0.444 CB 1.034 10 residues pruned to eliminate duplicates Z: 9 5.110 1.670 0.303 0.223 0.875 0.250 N 1.313 9 residues pruned to eliminate duplicates Z: 7 5.536 1.986 0.304 0.419 1.000 0.333 CB 0.949 Z: 10 8.147 1.690 0.644 0.376 0.889 0.222 CB 1.256 15 residues pruned to eliminate duplicates Z: 9 9.098 1.674 0.748 0.696 1.000 0.500 CB 0.919 10 residues pruned to eliminate duplicates Z: 8 16.789 2.024 0.656 0.663 1.000 0.429 CB 1.627 8 residues pruned to eliminate duplicates Z: 9 9.723 1.856 0.308 0.620 1.000 0.500 CB 1.264 9 residues pruned to eliminate duplicates Z: 8 8.037 1.867 0.349 0.654 0.857 0.571 CB 1.219 8 residues pruned to eliminate duplicates Z: 9 7.642 1.735 -0.004 0.753 0.875 0.750 CB 1.426 7 residues pruned to eliminate duplicates Z: 9 9.204 1.679 0.177 0.764 1.000 1.000 CB 1.302 15 residues pruned to eliminate duplicates Z: 9 10.370 1.702 0.266 0.798 1.000 0.750 CB 1.311 10 residues pruned to eliminate duplicates Z: 9 11.342 1.729 0.268 0.745 1.000 0.875 O 1.469 9 residues pruned to eliminate duplicates Z: 10 10.745 1.593 0.544 0.809 0.889 0.667 O 1.252 10 residues pruned to eliminate duplicates Z: 7 5.691 1.949 -0.012 0.699 0.833 0.333 CB 1.208 7 residues pruned to eliminate duplicates Z: 6 4.752 1.751 0.140 0.492 1.000 0.600 CB 1.074 5 residues pruned to eliminate duplicates Z: 7 12.503 1.866 0.421 0.800 1.000 0.833 CB 1.480 8 residues pruned to eliminate duplicates Z: 8 11.409 1.876 0.314 0.842 1.000 0.714 CB 1.304 Z: 8 11.179 2.039 0.292 0.780 1.000 0.714 CB 1.253 8 residues pruned to eliminate duplicates Z: 9 7.693 1.839 0.049 0.769 1.000 0.625 CB 1.111 9 residues pruned to eliminate duplicates Z: 7 13.607 2.121 0.191 0.804 1.000 0.833 CB 1.687 7 residues pruned to eliminate duplicates Z: 9 5.303 1.947 0.123 0.498 0.750 0.750 CB 1.145 9 residues pruned to eliminate duplicates Z: 8 13.484 1.795 0.479 0.722 1.000 0.857 CA 1.571 8 residues pruned to eliminate duplicates Z: 9 8.504 1.560 0.541 0.741 0.875 0.625 O 1.151 8 residues pruned to eliminate duplicates Z: 8 7.000 1.785 0.309 0.528 0.857 0.571 O 1.285 Z: 7 9.234 1.678 0.472 0.703 1.000 1.000 N 1.268 5 residues pruned to eliminate duplicates Z: 6 5.215 1.500 0.306 0.802 1.000 1.000 N 0.914 6 residues pruned to eliminate duplicates Z: 15 7.462 1.542 0.527 0.407 0.786 0.643 O 1.188 15 residues pruned to eliminate duplicates Z: 13 10.794 1.655 0.390 0.592 0.917 0.750 CB 1.354 10 residues pruned to eliminate duplicates 247 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 8 D: 11 E: 6 F: 7 G: 6 H: 6 I: 9 J: 6 K: 9 L: 8 M: 7 N: 12 O: 17 P: 12 Q: 7 R: 9 S: 9 T: 16 U: 17 V: 8 W: 9 X: 7 Y: 9 Z: 13 Z: 6 CC for partial structure against native data = 14.85 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.453, Connect. = 0.570 for dens.mod. cycle 1 = 0.300, Contrast = 0.509, Connect. = 0.584 for dens.mod. cycle 2 = 0.300, Contrast = 0.558, Connect. = 0.628 for dens.mod. cycle 3 = 0.300, Contrast = 0.560, Connect. = 0.641 for dens.mod. cycle 4 = 0.300, Contrast = 0.562, Connect. = 0.649 for dens.mod. cycle 5 = 0.300, Contrast = 0.562, Connect. = 0.655 for dens.mod. cycle 6 = 0.300, Contrast = 0.562, Connect. = 0.660 for dens.mod. cycle 7 = 0.300, Contrast = 0.561, Connect. = 0.663 for dens.mod. cycle 8 = 0.300, Contrast = 0.560, Connect. = 0.666 for dens.mod. cycle 9 = 0.300, Contrast = 0.559, Connect. = 0.669 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2518 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 620 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 2.997 2.052 -0.090 0.275 0.500 0.333 CB 1.690 B: 7 11.955 1.901 0.414 0.860 1.000 0.833 O 1.336 C: 7 7.143 1.964 0.222 0.494 1.000 0.333 CB 1.222 D: 10 9.118 1.857 0.244 0.825 0.778 0.556 N 1.277 E: 9 11.573 1.849 0.783 0.652 0.875 0.625 CB 1.231 F: 6 4.833 1.853 0.061 0.495 1.000 0.400 CB 1.104 G: 7 4.011 1.667 0.084 0.249 0.833 0.500 CB 1.452 H: 7 3.532 1.848 0.186 0.454 0.667 0.500 CB 1.034 7 residues pruned to eliminate duplicates I: 6 4.220 1.799 0.112 0.433 0.800 0.600 N 1.263 J: 7 6.405 2.014 0.013 0.672 0.833 0.500 CB 1.312 K: 6 4.796 2.029 0.727 0.335 0.600 0.400 CB 1.223 L: 6 3.667 1.775 0.461 0.413 0.800 0.400 CB 0.865 M: 7 3.566 1.899 -0.112 0.443 0.833 0.500 CB 1.098 7 residues pruned to eliminate duplicates N: 8 4.296 1.738 0.232 0.347 0.857 0.429 CB 1.044 O: 6 5.353 1.958 0.497 0.280 0.600 0.400 CB 1.746 P: 7 7.432 1.580 0.655 0.787 0.667 0.667 O 1.353 Q: 6 7.815 1.631 0.352 0.814 1.000 0.800 CB 1.206 R: 6 2.600 1.488 0.274 0.299 0.800 0.400 CB 0.960 S: 9 4.080 1.401 1.068 0.247 0.625 0.500 CB 1.067 T: 10 5.122 1.745 0.031 0.647 0.667 0.667 CB 1.241 U: 7 10.660 1.922 0.423 0.837 1.000 0.833 O 1.190 7 residues pruned to eliminate duplicates V: 11 6.666 1.656 0.297 0.726 0.700 0.600 CB 1.143 W: 6 5.293 1.531 0.045 0.761 1.000 1.000 CB 1.173 X: 6 5.157 1.783 0.406 0.687 0.800 0.600 CB 0.969 Y: 8 7.195 1.541 0.478 0.582 0.857 0.429 CB 1.288 Z: 9 4.720 1.694 0.736 0.204 0.625 0.375 O 1.291 Z: 8 3.431 1.492 0.325 0.241 0.714 0.429 CB 1.240 Z: 6 10.702 1.847 0.416 0.764 1.000 0.600 CB 1.448 Z: 7 3.990 1.774 0.907 0.269 0.500 0.500 CB 1.252 Z: 9 7.757 1.854 0.858 0.314 0.750 0.375 O 1.304 Z: 7 7.974 1.924 0.289 0.637 1.000 0.667 CB 1.154 Z: 8 4.661 1.901 0.308 0.281 0.714 0.286 CB 1.270 Z: 7 9.468 1.890 0.539 0.769 0.833 0.667 CB 1.257 Z: 11 4.929 1.569 0.167 0.394 0.700 0.600 N 1.360 Z: 8 2.631 1.326 0.384 0.345 0.857 0.286 CB 0.748 Z: 6 3.381 1.964 -0.197 0.677 0.800 0.600 CB 1.019 6 residues pruned to eliminate duplicates Z: 7 3.765 1.580 0.182 0.381 0.833 0.500 CB 1.122 Z: 6 4.198 1.507 0.789 0.457 0.600 0.400 C 1.213 Z: 6 5.405 1.634 0.739 0.660 0.800 0.600 CB 0.917 Z: 7 4.816 1.785 0.572 0.378 0.667 0.667 CB 1.197 6 residues pruned to eliminate duplicates Z: 12 11.380 1.775 0.459 0.636 1.000 0.545 CB 1.167 11 residues pruned to eliminate duplicates Z: 7 3.479 1.612 0.460 0.445 0.667 0.667 CB 0.958 Z: 6 3.205 1.238 -0.227 0.847 1.000 0.600 C 1.111 Z: 11 4.770 1.434 0.549 0.194 0.800 0.300 O 1.224 Z: 6 3.805 1.942 0.331 0.409 0.800 0.600 CB 0.906 Z: 7 3.423 1.557 0.570 0.684 0.667 0.500 CB 0.724 Z: 8 11.138 1.890 0.565 0.393 1.000 0.571 O 1.594 Z: 9 6.477 1.714 0.222 0.693 0.875 0.500 CB 1.047 Z: 7 2.971 1.491 0.208 0.437 0.833 0.500 CB 0.862 Z: 10 7.913 1.582 0.641 0.771 1.000 0.778 CB 0.799 Z: 7 3.931 1.610 0.125 0.592 0.667 0.500 O 1.218 Z: 8 11.511 1.894 0.850 0.794 0.857 0.714 CB 1.119 9 residues pruned to eliminate duplicates Z: 6 2.330 1.735 -0.103 0.131 0.800 0.400 N 1.326 Z: 6 4.802 1.466 0.156 0.856 1.000 1.000 O 0.935 Z: 8 2.728 1.425 0.287 0.197 0.714 0.429 N 1.130 Z: 6 2.532 1.479 0.477 0.564 0.600 0.600 N 0.812 Z: 11 3.723 1.471 -0.157 0.369 0.900 0.400 N 1.213 Z: 6 5.704 1.655 0.669 0.486 0.800 0.600 CB 1.171 Z: 6 3.651 1.543 0.403 0.371 0.800 0.400 CB 1.082 Z: 17 8.241 1.784 0.178 0.408 0.812 0.438 CB 1.328 Z: 7 12.277 1.924 0.321 0.742 1.000 0.500 N 1.587 10 residues pruned to eliminate duplicates Z: 9 6.817 1.597 0.691 0.534 0.750 0.500 N 1.151 Z: 6 3.693 1.539 0.367 0.410 0.800 0.400 N 1.079 Z: 6 7.181 1.686 0.303 0.758 1.000 0.800 CB 1.162 Z: 6 4.088 1.601 0.740 0.292 0.800 0.800 N 1.036 Z: 6 3.618 1.690 0.292 0.306 0.800 0.400 CB 1.150 Z: 6 4.273 1.642 0.475 0.297 0.800 0.600 O 1.238 Z: 6 3.099 1.685 0.520 0.327 0.800 0.400 CB 0.818 Z: 6 2.580 1.395 0.301 0.434 0.800 0.400 CB 0.851 Z: 7 6.211 1.835 0.194 0.769 1.000 0.500 CB 0.912 Z: 6 3.999 1.535 0.087 0.429 1.000 0.600 CB 1.153 Z: 7 4.773 1.617 0.319 0.396 0.833 0.333 CB 1.225 Z: 7 11.220 1.849 0.486 0.862 1.000 1.000 CB 1.224 7 residues pruned to eliminate duplicates Z: 6 2.533 1.350 0.282 0.380 0.800 0.400 N 0.930 Z: 10 3.836 1.661 0.062 0.418 0.778 0.333 CB 1.014 16 residues pruned to eliminate duplicates Z: 11 3.577 1.343 1.110 0.080 0.700 0.100 CB 0.984 Z: 8 4.171 1.653 0.582 0.467 0.571 0.429 CB 1.091 7 residues pruned to eliminate duplicates Z: 6 8.981 1.733 0.729 0.368 1.000 0.800 N 1.545 Z: 9 3.951 1.914 -0.011 0.327 0.750 0.250 CB 1.189 9 residues pruned to eliminate duplicates Z: 6 3.647 1.666 0.566 0.496 0.600 0.600 O 1.047 Z: 9 3.406 1.473 -0.046 0.619 0.750 0.500 CB 1.021 7 1.904 1.463 0.572 0.776 0.667 0.500 CB 0.397 ? Z: 6 2.321 1.365 0.255 0.298 0.800 0.400 CB 0.949 8 1.066 1.203 0.679 0.080 0.571 0.286 CB 0.602 ? Z: 15 4.250 1.360 0.253 0.392 0.786 0.429 CB 0.952 Z: 12 5.196 1.751 0.492 0.166 0.727 0.273 CB 1.238 Z: 6 3.349 1.150 0.636 0.637 0.800 0.800 CB 0.875 Z: 6 3.921 1.529 0.332 0.729 0.600 0.400 O 1.167 Z: 8 3.910 1.269 0.384 0.317 1.000 0.429 CB 1.031 9 residues pruned to eliminate duplicates Z: 7 3.554 1.387 0.493 0.286 1.000 0.500 O 0.891 Z: 16 3.500 1.440 0.171 0.216 0.733 0.267 CB 1.021 Z: 7 2.552 1.831 0.173 0.200 0.500 0.167 O 1.388 7 residues pruned to eliminate duplicates Z: 8 2.795 1.468 0.006 0.671 1.000 0.429 CB 0.611 Z: 7 2.587 1.218 0.083 0.525 0.833 0.500 O 0.937 Z: 8 10.794 1.684 0.585 0.761 1.000 1.000 O 1.212 Z: 6 3.896 1.503 0.502 0.500 0.800 0.000 CB 0.965 Z: 10 3.490 1.347 0.319 0.353 0.667 0.333 CB 1.151 Z: 8 5.203 1.643 0.141 0.564 0.857 0.286 CB 1.151 Z: 6 4.292 1.464 0.625 0.467 0.800 0.600 CB 1.043 Z: 6 11.131 1.925 0.680 0.730 1.000 0.600 CB 1.250 6 residues pruned to eliminate duplicates Z: 7 4.283 1.525 0.348 0.621 0.833 0.667 CB 0.910 Z: 6 3.725 1.711 -0.082 0.481 0.800 0.600 N 1.352 Z: 8 3.671 1.602 0.258 0.262 0.714 0.571 N 1.264 Z: 8 3.642 1.557 0.664 0.366 0.714 0.571 N 0.859 Z: 8 4.101 1.463 0.165 0.615 0.857 0.714 CB 0.951 6 residues pruned to eliminate duplicates Z: 19 4.253 1.520 0.289 0.249 0.611 0.333 N 1.118 Z: 6 4.728 1.570 0.439 0.561 0.800 0.600 N 1.102 Z: 7 3.468 1.567 -0.216 0.403 1.000 0.167 CB 1.275 6 residues pruned to eliminate duplicates Z: 8 3.085 1.475 0.769 0.776 0.857 0.571 CB 0.409 Z: 6 2.212 1.517 0.365 0.337 0.800 0.200 CB 0.713 7 1.619 1.335 0.279 0.383 0.833 0.500 CB 0.526 ? Z: 8 8.089 1.901 0.550 0.504 0.857 0.286 CB 1.205 9 1.886 1.448 0.074 0.252 0.750 0.500 CB 0.760 ? Z: 8 7.587 1.914 0.377 0.442 0.857 0.429 N 1.347 8 residues pruned to eliminate duplicates Z: 7 4.188 1.595 0.197 0.308 0.833 0.500 CB 1.330 7 residues pruned to eliminate duplicates Z: 7 2.667 1.367 0.203 0.569 0.833 0.500 O 0.743 Z: 6 8.105 1.819 0.474 0.667 0.800 0.600 O 1.448 Z: 7 4.073 2.276 -0.217 0.502 0.667 0.333 CB 1.397 7 residues pruned to eliminate duplicates Z: 10 3.821 1.360 0.411 0.504 0.778 0.333 N 0.850 Z: 9 4.828 1.440 0.563 0.364 0.750 0.375 CB 1.171 Z: 6 2.468 1.276 0.409 0.300 0.800 0.600 CB 0.959 Z: 8 3.023 1.405 0.209 0.353 0.857 0.714 CB 0.919 Z: 7 3.137 1.362 0.238 0.251 0.833 0.667 N 1.214 Z: 6 6.701 1.858 0.724 0.612 1.000 0.800 CB 0.841 Z: 8 3.013 1.411 0.797 0.211 0.571 0.286 N 1.106 Z: 11 4.588 1.686 0.396 0.239 0.600 0.300 N 1.390 Z: 13 7.632 1.618 0.351 0.446 0.917 0.500 CB 1.163 13 residues pruned to eliminate duplicates Z: 7 3.222 1.465 0.769 0.301 0.667 0.500 CB 0.950 Z: 6 3.408 1.281 0.661 0.758 1.000 0.400 CB 0.570 Z: 6 3.561 1.528 0.390 0.325 1.000 0.600 N 0.909 6 1.191 0.918 0.406 0.489 0.800 0.600 CB 0.522 ? Z: 8 2.343 1.515 -0.135 0.292 0.714 0.429 N 1.194 8 residues pruned to eliminate duplicates Z: 7 2.899 1.807 -0.212 0.458 0.833 0.500 CB 1.042 Z: 6 2.980 1.425 0.680 0.681 0.800 0.400 N 0.589 8 1.107 1.245 0.380 0.194 0.429 0.429 O 0.818 ? Z: 6 2.794 1.244 0.367 0.370 1.000 0.800 CB 0.845 Using tripeptides from previous cycle as seeds Z: 11 6.719 1.860 0.255 0.336 0.800 0.500 CB 1.362 Z: 8 7.236 1.388 1.029 0.577 0.857 0.429 CB 1.053 Z: 11 4.928 1.334 0.525 0.500 0.900 0.400 CB 0.850 12 residues pruned to eliminate duplicates Z: 7 3.366 1.556 0.253 0.296 0.833 0.667 N 1.063 Z: 6 2.935 1.563 0.264 0.237 0.800 0.400 N 1.127 7 residues pruned to eliminate duplicates Z: 7 4.061 1.625 0.130 0.396 0.833 0.333 CB 1.209 Z: 6 6.651 1.704 0.698 0.448 1.000 0.400 N 1.085 6 residues pruned to eliminate duplicates Z: 8 4.572 1.937 0.031 0.524 0.714 0.429 CB 1.183 8 residues pruned to eliminate duplicates Z: 6 5.084 2.045 0.306 0.551 0.800 0.600 CB 1.012 6 residues pruned to eliminate duplicates Z: 8 3.855 1.507 0.435 0.450 0.714 0.286 CB 0.993 Z: 6 2.833 1.222 0.749 0.506 0.800 0.400 N 0.737 Z: 6 6.444 1.781 0.449 0.290 1.000 0.200 O 1.415 7 residues pruned to eliminate duplicates Z: 7 2.984 1.507 0.272 0.386 0.833 0.167 CB 0.860 7 residues pruned to eliminate duplicates Z: 11 4.941 1.580 0.083 0.370 0.900 0.400 N 1.167 11 residues pruned to eliminate duplicates Z: 6 4.668 1.657 0.236 0.361 1.000 0.600 CB 1.185 6 residues pruned to eliminate duplicates Z: 6 7.685 1.816 0.260 0.440 1.000 0.800 CB 1.598 6 residues pruned to eliminate duplicates Z: 12 11.406 1.639 0.518 0.642 0.909 0.636 CB 1.333 Z: 11 6.944 1.911 0.227 0.345 0.700 0.400 CB 1.583 11 residues pruned to eliminate duplicates Z: 6 5.606 2.059 0.046 0.279 1.000 0.200 O 1.495 6 residues pruned to eliminate duplicates Z: 10 5.800 1.896 0.523 0.449 0.667 0.222 CB 1.058 10 residues pruned to eliminate duplicates Z: 14 5.986 1.597 0.318 0.397 0.769 0.385 CB 1.142 11 residues pruned to eliminate duplicates Z: 9 10.933 1.828 0.471 0.783 1.000 0.625 CB 1.121 11 residues pruned to eliminate duplicates Z: 10 11.757 1.713 0.547 0.806 1.000 0.778 CB 1.133 10 residues pruned to eliminate duplicates Z: 10 11.133 1.861 0.482 0.722 0.889 0.333 CB 1.238 10 residues pruned to eliminate duplicates Z: 8 10.083 1.771 0.588 0.785 0.714 0.429 O 1.476 8 residues pruned to eliminate duplicates Z: 12 4.248 1.594 0.452 0.163 0.636 0.091 CB 1.313 12 residues pruned to eliminate duplicates Z: 13 6.171 1.646 0.564 0.190 0.833 0.083 N 1.203 Z: 6 6.205 1.655 0.581 0.443 1.000 0.600 CB 1.124 6 residues pruned to eliminate duplicates Z: 7 5.043 1.772 0.485 0.157 0.833 0.167 N 1.430 7 residues pruned to eliminate duplicates Z: 12 2.991 1.503 0.240 0.347 0.545 0.273 CB 1.048 Z: 17 11.866 1.583 0.471 0.742 0.875 0.500 CB 1.173 23 residues pruned to eliminate duplicates Z: 14 8.190 1.506 0.494 0.636 0.846 0.308 CB 1.050 14 residues pruned to eliminate duplicates Z: 15 5.456 1.636 0.426 0.438 0.571 0.429 CB 1.167 15 residues pruned to eliminate duplicates Z: 9 3.880 1.634 0.597 0.251 0.500 0.250 O 1.400 9 residues pruned to eliminate duplicates Z: 9 5.944 1.797 0.782 0.190 0.625 0.250 CB 1.521 9 residues pruned to eliminate duplicates Z: 13 6.126 1.439 0.358 0.731 0.833 0.583 O 0.882 13 residues pruned to eliminate duplicates Z: 13 3.879 1.531 0.530 0.432 0.667 0.333 CB 0.769 13 residues pruned to eliminate duplicates Z: 6 3.378 1.615 0.985 0.278 0.600 0.400 CB 1.009 Z: 10 5.514 1.599 0.280 0.500 1.000 0.444 CB 0.898 6 1.809 1.257 0.538 0.690 1.000 0.000 CB 0.351 ? Z: 8 5.587 1.863 0.286 0.871 0.857 0.857 CB 0.750 6 residues pruned to eliminate duplicates Z: 6 6.525 1.988 0.007 0.778 1.000 1.000 CB 1.140 6 residues pruned to eliminate duplicates Z: 11 5.764 1.642 0.350 0.491 0.900 0.700 CB 0.922 12 residues pruned to eliminate duplicates Z: 9 7.284 1.877 0.191 0.692 0.750 0.375 CB 1.288 11 residues pruned to eliminate duplicates Z: 8 5.629 2.086 0.027 0.604 0.714 0.429 CB 1.260 8 residues pruned to eliminate duplicates Z: 9 9.634 2.072 0.311 0.480 0.875 0.625 CB 1.462 9 residues pruned to eliminate duplicates Z: 10 11.364 1.890 0.546 0.700 0.778 0.556 CB 1.389 16 residues pruned to eliminate duplicates Z: 7 8.492 2.004 0.328 0.843 0.833 0.667 CB 1.164 7 residues pruned to eliminate duplicates Z: 6 5.822 2.093 0.832 0.483 0.600 0.400 CB 1.151 6 residues pruned to eliminate duplicates Z: 6 5.443 1.766 1.038 0.456 0.600 0.600 CB 1.179 Z: 6 13.389 2.046 0.790 0.819 1.000 0.800 CB 1.239 6 residues pruned to eliminate duplicates Z: 7 17.316 1.939 0.714 0.889 1.000 0.833 CB 1.531 7 residues pruned to eliminate duplicates Z: 8 15.921 2.017 0.507 0.855 1.000 0.714 CB 1.461 7 residues pruned to eliminate duplicates Z: 8 17.068 1.983 0.447 0.880 1.000 1.000 CB 1.628 8 residues pruned to eliminate duplicates Z: 8 19.758 2.029 0.744 0.756 1.000 0.571 CB 1.680 8 residues pruned to eliminate duplicates Z: 7 12.792 1.981 0.792 0.877 0.833 0.667 CB 1.282 7 residues pruned to eliminate duplicates Z: 9 3.717 1.723 0.331 0.273 0.625 0.500 CB 1.187 Z: 6 8.027 1.762 0.330 0.853 1.000 0.600 CB 1.132 14 residues pruned to eliminate duplicates Z: 9 7.058 1.545 0.469 0.726 0.875 0.750 CB 1.025 9 residues pruned to eliminate duplicates Z: 8 7.976 1.966 0.407 0.297 0.857 0.571 N 1.595 8 residues pruned to eliminate duplicates Z: 13 5.109 1.786 0.321 0.247 0.667 0.333 CB 1.255 Z: 9 8.281 1.995 0.149 0.644 0.750 0.500 O 1.490 22 residues pruned to eliminate duplicates Z: 9 5.041 1.715 0.089 0.544 0.750 0.625 CB 1.220 9 residues pruned to eliminate duplicates Z: 11 5.361 1.634 0.785 0.315 0.600 0.300 CB 1.189 7 residues pruned to eliminate duplicates Z: 10 8.192 1.959 0.203 0.666 0.778 0.444 CB 1.277 20 residues pruned to eliminate duplicates Z: 17 8.101 1.628 0.285 0.639 0.750 0.438 CB 1.133 17 residues pruned to eliminate duplicates Z: 10 6.888 1.507 0.729 0.570 0.778 0.333 CB 1.059 9 residues pruned to eliminate duplicates Z: 9 8.686 1.501 0.432 0.695 1.000 0.250 O 1.196 9 residues pruned to eliminate duplicates Z: 11 5.715 1.678 0.336 0.332 0.900 0.500 CB 1.077 11 residues pruned to eliminate duplicates Z: 7 4.467 2.092 0.126 0.338 0.833 0.167 CB 1.108 Z: 8 11.647 2.220 0.087 0.733 1.000 0.571 CB 1.479 8 residues pruned to eliminate duplicates Z: 15 10.385 2.021 0.221 0.470 0.857 0.500 CB 1.352 24 residues pruned to eliminate duplicates Z: 14 10.980 1.769 0.525 0.573 0.846 0.692 CB 1.242 18 residues pruned to eliminate duplicates Z: 10 10.566 1.784 0.499 0.672 1.000 0.556 CB 1.123 10 residues pruned to eliminate duplicates Z: 17 12.018 1.908 0.413 0.392 0.938 0.625 CB 1.333 17 residues pruned to eliminate duplicates Z: 11 15.903 1.726 1.086 0.652 1.000 0.500 CB 1.213 11 residues pruned to eliminate duplicates Z: 8 15.571 2.090 0.769 0.675 1.000 0.571 CB 1.354 8 residues pruned to eliminate duplicates Z: 10 5.669 1.614 0.402 0.176 1.000 0.333 O 1.235 4 residues pruned to eliminate duplicates Z: 7 6.122 1.741 0.666 0.664 0.667 0.333 O 1.110 7 residues pruned to eliminate duplicates Z: 15 11.520 1.949 0.637 0.355 0.786 0.214 N 1.436 15 residues pruned to eliminate duplicates Z: 9 3.915 1.751 0.020 0.206 0.875 0.250 N 1.254 9 residues pruned to eliminate duplicates Z: 6 10.725 2.227 0.469 0.425 1.000 0.600 CB 1.585 Z: 8 12.963 1.849 0.615 0.637 1.000 0.429 CB 1.443 6 residues pruned to eliminate duplicates Z: 6 12.209 1.802 0.938 0.675 1.000 0.400 N 1.331 6 residues pruned to eliminate duplicates Z: 8 12.120 1.869 0.589 0.693 1.000 0.571 CB 1.293 8 residues pruned to eliminate duplicates Z: 8 12.870 1.875 0.581 0.655 1.000 0.571 CB 1.421 8 residues pruned to eliminate duplicates Z: 8 4.446 1.794 0.156 0.588 0.857 0.429 CB 0.869 8 residues pruned to eliminate duplicates Z: 8 4.298 1.580 0.756 0.230 0.714 0.429 N 1.123 Z: 6 7.420 1.686 0.297 0.743 1.000 0.600 N 1.221 8 residues pruned to eliminate duplicates Z: 9 8.158 1.463 0.286 0.794 1.000 0.750 CB 1.185 6 residues pruned to eliminate duplicates Z: 8 10.098 1.724 0.185 0.745 1.000 0.714 N 1.501 9 residues pruned to eliminate duplicates Z: 6 6.127 1.717 0.159 0.637 1.000 0.600 CB 1.212 6 residues pruned to eliminate duplicates Z: 7 8.603 1.779 0.318 0.717 0.833 0.667 N 1.478 13 residues pruned to eliminate duplicates Z: 10 4.900 1.715 0.281 0.392 0.667 0.333 CB 1.250 10 residues pruned to eliminate duplicates Z: 6 12.850 2.009 0.632 0.679 1.000 0.600 CB 1.487 6 residues pruned to eliminate duplicates Z: 7 10.515 1.784 0.467 0.776 1.000 0.667 CB 1.286 7 residues pruned to eliminate duplicates Z: 8 11.794 1.868 0.326 0.737 1.000 0.714 CB 1.454 15 residues pruned to eliminate duplicates Z: 7 7.894 1.749 0.530 0.486 0.833 0.667 CB 1.465 7 residues pruned to eliminate duplicates Z: 10 6.404 1.874 0.676 0.361 0.667 0.333 CB 1.183 7 residues pruned to eliminate duplicates Z: 7 8.729 1.530 0.417 0.788 1.000 1.000 N 1.276 7 residues pruned to eliminate duplicates Z: 10 6.841 1.368 0.993 0.461 0.889 0.556 N 0.979 10 residues pruned to eliminate duplicates Z: 8 5.902 1.529 0.308 0.415 1.000 0.571 N 1.219 Z: 11 8.235 1.463 0.590 0.495 0.900 0.500 O 1.251 Z: 8 10.108 1.522 0.641 0.811 1.000 0.857 CB 1.167 15 residues pruned to eliminate duplicates Z: 7 3.834 1.298 0.712 0.696 0.833 0.667 C 0.707 Z: 6 6.133 1.568 0.424 0.766 1.000 0.600 N 0.970 13 residues pruned to eliminate duplicates Z: 11 8.062 1.549 0.471 0.500 0.900 0.500 CB 1.243 5 residues pruned to eliminate duplicates Z: 9 6.885 1.761 0.134 0.521 0.875 0.500 CB 1.364 6 residues pruned to eliminate duplicates 8 1.142 1.416 0.389 0.244 0.429 0.286 CB 0.688 ? 248 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 6 D: 8 E: 6 F: 6 G: 9 H: 7 I: 8 J: 11 K: 6 L: 11 M: 11 N: 13 O: 25 P: 10 Q: 8 R: 15 S: 17 T: 8 U: 6 V: 11 W: 12 X: 8 Y: 11 CC for partial structure against native data = 15.76 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.427, Connect. = 0.570 for dens.mod. cycle 1 = 0.300, Contrast = 0.492, Connect. = 0.598 for dens.mod. cycle 2 = 0.300, Contrast = 0.549, Connect. = 0.640 for dens.mod. cycle 3 = 0.300, Contrast = 0.554, Connect. = 0.648 for dens.mod. cycle 4 = 0.300, Contrast = 0.557, Connect. = 0.654 for dens.mod. cycle 5 = 0.300, Contrast = 0.558, Connect. = 0.659 for dens.mod. cycle 6 = 0.300, Contrast = 0.559, Connect. = 0.663 for dens.mod. cycle 7 = 0.300, Contrast = 0.559, Connect. = 0.665 for dens.mod. cycle 8 = 0.300, Contrast = 0.559, Connect. = 0.668 for dens.mod. cycle 9 = 0.300, Contrast = 0.558, Connect. = 0.669 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2514 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 613 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 8.329 1.810 0.385 0.386 0.889 0.333 N 1.407 B: 8 3.798 1.594 -0.073 0.688 0.857 0.714 CB 0.954 C: 6 8.840 1.950 0.479 0.736 1.000 1.000 CB 1.109 D: 7 5.784 2.074 -0.141 0.524 0.833 0.333 N 1.554 E: 8 5.130 1.951 0.052 0.597 1.000 0.571 CB 0.861 7 residues pruned to eliminate duplicates F: 9 6.229 1.774 0.331 0.377 0.875 0.375 CB 1.216 G: 7 7.117 1.854 0.581 0.495 0.667 0.500 O 1.494 H: 14 7.379 1.646 0.529 0.157 0.923 0.385 CB 1.340 I: 6 3.045 1.887 0.588 0.105 0.800 0.600 CB 0.939 J: 13 11.340 1.751 0.573 0.751 0.833 0.583 CB 1.140 K: 16 7.239 1.762 0.310 0.438 0.800 0.467 CB 1.080 L: 9 5.842 1.655 0.331 0.466 0.750 0.125 N 1.295 M: 8 5.011 1.511 0.865 0.381 0.714 0.571 CB 1.069 N: 10 7.358 1.889 0.269 0.498 0.889 0.556 CB 1.153 O: 7 6.355 1.853 0.075 0.790 1.000 0.667 CB 1.010 P: 7 2.531 1.864 -0.056 0.432 0.667 0.500 CB 0.945 Q: 11 12.470 1.868 0.611 0.715 0.800 0.700 CB 1.348 12 residues pruned to eliminate duplicates R: 9 5.752 1.747 0.451 0.391 0.625 0.250 N 1.441 S: 7 5.356 1.933 0.279 0.387 0.667 0.500 CB 1.495 7 residues pruned to eliminate duplicates T: 8 6.286 1.804 0.186 0.621 0.857 0.714 O 1.155 U: 7 5.056 1.668 0.276 0.433 0.833 0.500 C 1.246 V: 10 6.258 1.777 0.293 0.363 0.778 0.444 CB 1.352 7 residues pruned to eliminate duplicates W: 6 3.742 1.563 1.562 0.303 0.600 0.400 CB 0.868 X: 13 6.736 1.510 0.289 0.701 0.917 0.500 CB 0.908 Y: 7 8.105 1.722 0.105 0.677 1.000 0.667 CB 1.478 Z: 6 3.215 1.518 0.203 0.623 1.000 0.800 CB 0.701 Z: 7 5.739 1.729 0.229 0.668 0.833 0.500 O 1.133 Z: 7 2.946 1.737 0.415 0.304 0.667 0.500 N 0.913 Z: 7 2.114 1.450 0.044 0.250 1.000 0.500 CB 0.761 Z: 13 6.030 1.828 0.335 0.194 0.750 0.333 CB 1.370 25 residues pruned to eliminate duplicates Z: 7 3.110 1.722 0.310 0.179 0.667 0.500 CB 1.243 Z: 6 2.932 1.573 0.571 0.460 0.600 0.600 CB 0.921 Z: 7 9.776 1.616 0.666 0.846 1.000 0.833 CB 1.101 Z: 7 5.391 1.594 0.446 0.610 0.833 0.833 O 1.032 Z: 10 3.405 1.652 0.466 0.199 0.556 0.222 N 1.207 Z: 8 7.984 1.962 0.325 0.265 0.857 0.714 O 1.772 9 residues pruned to eliminate duplicates Z: 6 5.728 2.036 0.826 0.351 0.800 0.800 CB 1.012 Z: 6 4.125 1.698 0.117 0.501 0.800 0.600 CB 1.215 Z: 9 4.264 1.577 0.604 0.290 0.750 0.500 CB 1.007 Z: 7 7.267 1.555 0.946 0.438 0.833 0.667 N 1.254 6 residues pruned to eliminate duplicates Z: 6 4.930 1.423 0.678 0.416 1.000 0.400 O 1.008 11 1.765 1.377 0.121 0.221 0.700 0.400 CB 0.716 ? Z: 18 7.553 1.557 0.151 0.448 0.824 0.353 N 1.309 Z: 7 6.229 1.980 0.354 0.213 0.833 0.333 CB 1.597 Z: 9 11.682 1.836 0.297 0.890 1.000 1.000 N 1.248 Z: 7 7.138 1.762 0.579 0.367 0.833 0.500 O 1.450 Z: 6 4.524 1.869 0.007 0.574 0.600 0.400 CB 1.669 6 residues pruned to eliminate duplicates Z: 10 6.607 1.704 0.089 0.494 0.889 0.778 O 1.344 Z: 6 5.952 1.676 0.725 0.712 0.600 0.600 CB 1.266 Z: 10 4.919 1.833 0.297 0.327 0.667 0.444 CB 1.250 6 residues pruned to eliminate duplicates Z: 7 3.213 1.585 -0.135 0.532 0.833 0.333 CB 1.113 Z: 8 3.300 1.655 0.177 0.695 0.857 0.857 CB 0.625 Z: 11 5.927 1.773 0.238 0.323 1.000 0.400 CB 1.037 Z: 6 4.491 1.905 -0.118 0.388 1.000 0.600 N 1.347 Z: 6 4.715 1.745 -0.169 0.837 1.000 0.600 O 1.087 Z: 11 7.320 1.708 0.496 0.709 0.800 0.700 CB 0.936 Z: 6 3.935 1.913 0.057 0.387 0.800 0.600 CB 1.227 6 0.936 1.434 0.663 0.275 0.600 0.400 CB 0.378 ? 7 1.392 1.572 0.539 0.396 0.500 0.333 CB 0.524 ? Z: 6 4.677 1.619 0.499 0.299 0.800 0.400 O 1.349 Z: 7 5.464 1.622 0.847 0.389 0.667 0.333 CB 1.256 9 1.309 1.412 0.322 0.187 0.625 0.375 CB 0.578 ? Z: 9 6.072 1.933 0.411 0.466 0.750 0.625 CB 1.087 9 residues pruned to eliminate duplicates Z: 9 3.861 1.690 0.531 0.281 0.500 0.250 O 1.351 7 residues pruned to eliminate duplicates Z: 9 5.518 1.567 0.327 0.591 1.000 0.500 CB 0.860 Z: 8 7.458 1.751 0.742 0.423 0.857 0.286 CB 1.168 Z: 8 2.704 1.653 0.094 0.285 0.571 0.571 N 1.260 Z: 13 5.803 1.851 -0.099 0.443 0.833 0.417 CB 1.278 8 residues pruned to eliminate duplicates Z: 11 4.222 1.621 0.808 0.741 0.800 0.700 CB 0.459 11 residues pruned to eliminate duplicates Z: 10 4.409 1.626 0.328 0.233 0.667 0.111 CB 1.393 8 residues pruned to eliminate duplicates Z: 9 4.642 1.540 0.560 0.400 0.875 0.375 CB 0.867 Z: 9 5.119 1.651 0.176 0.454 0.750 0.500 O 1.302 Z: 6 3.508 1.415 0.136 0.794 1.000 0.800 CB 0.754 Z: 7 9.266 2.041 0.315 0.803 0.833 0.500 CB 1.298 7 residues pruned to eliminate duplicates Z: 17 5.695 1.786 0.594 0.199 0.625 0.312 CB 1.145 Z: 6 2.228 1.579 -0.279 0.651 0.800 0.800 CB 0.950 Z: 8 9.135 1.966 0.465 0.584 0.714 0.143 N 1.548 8 residues pruned to eliminate duplicates 7 1.986 1.749 0.360 0.108 0.500 0.500 CB 1.120 ? Z: 10 4.354 1.596 0.220 0.301 0.778 0.222 CB 1.196 Z: 6 6.423 1.701 0.701 0.442 0.800 0.600 O 1.317 Z: 9 4.707 1.547 0.617 0.326 0.625 0.375 C 1.289 Z: 17 7.019 1.806 0.002 0.444 0.812 0.688 CB 1.263 14 residues pruned to eliminate duplicates Z: 6 2.923 1.406 0.915 0.283 0.800 0.400 CB 0.775 Z: 8 4.159 1.706 0.287 0.265 0.857 0.571 CB 1.092 7 1.945 1.468 0.425 0.249 0.500 0.333 CB 1.014 ? Z: 8 5.443 1.827 0.225 0.302 0.857 0.429 O 1.336 Z: 6 2.600 1.353 0.358 0.305 0.800 0.600 O 0.982 Z: 7 5.157 1.510 0.189 0.855 1.000 0.833 O 0.865 Z: 10 3.108 1.652 0.762 0.259 0.556 0.444 CB 0.843 Z: 6 11.107 1.841 0.906 0.640 1.000 0.600 CB 1.241 Z: 6 3.076 1.433 0.279 0.469 0.600 0.400 CB 1.291 7 1.314 1.514 0.096 0.250 0.500 0.500 CB 0.862 ? Z: 7 3.181 1.402 0.777 0.250 0.667 0.500 CB 1.043 Z: 6 7.133 1.759 0.409 0.638 1.000 0.400 CB 1.131 Z: 6 3.791 1.647 0.504 0.655 0.800 0.400 CB 0.741 Z: 8 2.782 1.242 0.452 0.268 0.857 0.571 CB 0.885 Z: 6 10.351 1.702 0.976 0.880 1.000 0.800 N 0.998 12 residues pruned to eliminate duplicates Z: 6 4.491 1.391 0.806 0.708 0.800 0.600 N 0.828 Z: 7 6.994 1.738 0.726 0.604 0.833 0.500 CB 1.034 7 residues pruned to eliminate duplicates Z: 8 4.961 1.440 0.470 0.431 0.857 0.571 CB 1.111 Z: 7 5.974 1.730 0.218 0.711 0.833 0.667 O 1.146 6 1.913 1.346 0.516 0.298 0.600 0.600 CB 0.875 ? 6 0.990 1.402 0.159 0.297 0.400 0.400 O 0.854 ? Z: 7 4.232 1.653 0.232 0.378 0.833 0.500 CB 1.160 Z: 6 2.148 1.497 0.221 0.297 0.600 0.600 O 1.099 Z: 6 6.795 1.684 0.624 0.660 0.800 0.600 CB 1.198 Z: 7 2.621 1.630 0.320 0.397 0.667 0.500 CB 0.832 Z: 8 4.724 1.302 0.418 0.509 1.000 0.429 CB 0.959 Z: 8 3.749 1.274 0.454 0.282 0.857 0.571 O 1.141 Z: 7 3.363 1.440 0.338 0.337 0.833 0.500 CB 1.021 Z: 14 7.088 1.714 0.212 0.324 0.923 0.385 CB 1.244 17 residues pruned to eliminate duplicates Z: 6 2.412 1.463 -0.072 0.300 0.800 0.600 CB 1.242 Z: 7 5.998 1.811 0.320 0.629 0.667 0.500 CB 1.362 Z: 6 3.052 1.985 -0.053 0.293 0.800 0.400 CB 1.144 Z: 7 3.016 1.205 0.398 0.582 0.833 0.667 N 0.811 Z: 8 6.060 1.699 0.477 0.473 1.000 0.571 CB 0.937 Z: 7 3.767 1.412 0.093 0.353 1.000 0.667 CA 1.167 Z: 11 6.617 1.862 0.539 0.223 0.700 0.400 CB 1.443 9 residues pruned to eliminate duplicates 6 1.627 1.051 0.315 0.775 0.800 0.200 CB 0.516 ? 6 1.771 1.474 0.432 0.309 0.400 0.400 N 1.158 ? Z: 6 3.686 1.895 -0.135 0.367 0.800 0.400 CB 1.450 Z: 13 2.277 1.386 0.310 0.128 0.667 0.417 CB 0.865 Z: 6 3.486 1.588 0.532 0.350 0.600 0.400 N 1.257 Z: 14 4.690 1.889 0.294 0.280 0.615 0.385 CB 1.108 14 residues pruned to eliminate duplicates Z: 8 2.011 1.498 0.321 0.329 0.571 0.286 N 0.811 Z: 11 3.612 1.499 0.314 0.352 0.800 0.300 CB 0.851 Z: 6 4.558 1.683 0.430 0.293 0.800 0.600 C 1.336 Z: 11 3.713 1.645 0.201 0.336 0.600 0.400 O 1.184 Z: 6 2.976 1.374 0.572 0.489 0.600 0.600 CB 1.039 Z: 14 8.446 1.675 0.554 0.378 0.769 0.385 CB 1.332 16 residues pruned to eliminate duplicates Z: 8 3.222 1.363 0.752 0.213 0.714 0.286 N 1.001 Z: 8 3.606 1.506 0.325 0.328 0.857 0.571 N 0.963 Z: 8 6.559 1.754 0.114 0.532 1.000 0.429 CB 1.229 Z: 13 4.532 1.541 0.544 0.214 0.750 0.250 N 1.026 Z: 6 4.424 1.396 0.377 0.486 1.000 0.600 N 1.044 Z: 10 4.204 1.610 0.208 0.304 0.667 0.444 CB 1.344 Z: 8 5.499 1.782 0.512 0.617 0.857 0.714 CB 0.805 Z: 13 6.264 1.630 0.267 0.404 0.750 0.417 N 1.292 21 residues pruned to eliminate duplicates Z: 10 2.637 1.437 0.325 0.331 0.778 0.556 CB 0.714 16 residues pruned to eliminate duplicates Z: 6 3.164 1.478 0.970 0.300 0.600 0.600 CB 1.013 9 1.738 1.373 0.456 0.189 0.500 0.125 N 0.892 ? Z: 6 6.870 1.633 0.655 0.542 0.800 0.800 N 1.363 6 1.268 1.585 -0.122 0.479 0.800 0.400 CB 0.520 ? Z: 6 4.993 1.547 0.285 0.492 1.000 0.600 N 1.132 Z: 14 8.174 1.486 0.447 0.458 0.923 0.462 N 1.192 Z: 7 4.355 1.361 0.554 0.434 0.833 0.667 CB 1.079 Z: 6 3.159 1.369 0.172 0.299 1.000 0.400 CB 1.102 Z: 13 6.543 1.565 0.298 0.349 0.833 0.417 N 1.314 6 1.698 1.227 0.160 0.436 0.800 0.800 N 0.712 ? Z: 9 3.532 1.684 0.565 0.237 0.500 0.250 CB 1.285 Z: 9 2.131 1.365 1.072 0.062 0.500 0.125 N 0.947 Z: 8 6.097 1.822 0.636 0.242 0.857 0.571 O 1.215 8 residues pruned to eliminate duplicates Z: 7 5.064 1.668 0.233 0.410 1.000 0.667 CB 1.104 6 1.519 1.304 0.241 0.249 0.800 0.200 CB 0.701 ? Z: 6 7.817 1.594 0.729 0.727 0.800 0.800 N 1.292 Z: 6 2.819 1.436 0.031 0.599 0.800 0.800 CB 0.969 Z: 10 3.018 1.684 0.361 0.229 0.556 0.222 CB 1.084 Z: 6 2.259 1.340 0.048 0.288 0.800 0.400 O 1.142 Z: 9 11.521 1.797 0.664 0.700 0.875 0.750 N 1.297 12 residues pruned to eliminate duplicates Z: 8 2.716 1.617 0.276 0.309 0.571 0.429 CB 1.076 Z: 6 5.225 1.351 0.488 0.719 0.800 0.600 O 1.192 Using tripeptides from previous cycle as seeds Z: 8 6.718 1.826 0.323 0.491 0.857 0.286 CB 1.237 Z: 8 7.558 1.932 0.169 0.578 0.857 0.143 CB 1.369 Z: 6 12.125 1.927 0.511 0.793 1.000 0.800 CB 1.441 5 residues pruned to eliminate duplicates Z: 7 10.344 1.911 0.457 0.795 1.000 0.833 CB 1.171 7 residues pruned to eliminate duplicates Z: 8 9.126 2.077 0.234 0.647 0.857 0.714 CB 1.369 8 residues pruned to eliminate duplicates Z: 6 5.834 1.967 -0.028 0.689 0.800 0.400 CB 1.434 6 residues pruned to eliminate duplicates Z: 7 5.301 1.785 0.106 0.652 0.667 0.500 CB 1.427 7 residues pruned to eliminate duplicates Z: 8 5.492 1.680 0.557 0.316 0.857 0.429 N 1.134 7 residues pruned to eliminate duplicates Z: 6 2.458 1.426 0.449 0.233 0.800 0.400 N 0.908 6 residues pruned to eliminate duplicates Z: 7 9.257 1.802 0.722 0.315 1.000 0.333 N 1.495 8 residues pruned to eliminate duplicates Z: 8 4.189 1.353 0.223 0.512 0.857 0.571 CB 1.104 Z: 7 7.095 1.577 0.447 0.713 1.000 0.500 CB 1.047 Z: 6 4.113 1.537 0.712 0.468 0.600 0.000 N 1.202 6 residues pruned to eliminate duplicates Z: 7 4.031 1.600 0.950 0.284 0.667 0.333 CB 1.009 7 residues pruned to eliminate duplicates Z: 6 2.964 1.569 0.846 0.243 0.600 0.200 N 1.026 5 residues pruned to eliminate duplicates Z: 7 7.868 1.595 0.747 0.528 0.833 0.667 N 1.346 7 residues pruned to eliminate duplicates Z: 7 4.155 1.701 0.210 0.476 0.667 0.667 CB 1.267 7 residues pruned to eliminate duplicates Z: 6 7.334 1.821 0.854 0.480 0.800 0.400 CB 1.240 8 residues pruned to eliminate duplicates Z: 6 2.629 1.498 0.229 0.586 0.800 0.000 O 0.735 6 residues pruned to eliminate duplicates Z: 11 3.499 1.475 0.330 0.260 0.800 0.400 N 0.928 Z: 11 4.812 1.465 0.423 0.463 0.700 0.500 CB 1.083 16 residues pruned to eliminate duplicates Z: 8 4.443 1.361 0.498 0.559 0.857 0.429 CB 0.908 8 residues pruned to eliminate duplicates Z: 8 8.581 1.533 0.398 0.783 1.000 0.429 CB 1.180 Z: 7 5.649 1.629 0.277 0.458 1.000 0.500 N 1.157 6 residues pruned to eliminate duplicates Z: 6 4.925 1.796 0.059 0.330 1.000 0.600 O 1.396 Z: 8 7.585 1.663 0.306 0.495 1.000 0.857 CB 1.327 Z: 13 7.929 1.627 0.331 0.647 0.917 0.583 CB 1.006 15 residues pruned to eliminate duplicates Z: 9 11.733 1.849 0.632 0.648 0.875 0.625 CB 1.368 9 residues pruned to eliminate duplicates Z: 10 10.858 1.754 0.432 0.817 0.889 0.556 O 1.231 9 residues pruned to eliminate duplicates Z: 11 15.223 1.726 0.512 0.837 1.000 0.900 CB 1.380 13 residues pruned to eliminate duplicates Z: 8 8.728 1.813 0.513 0.797 0.857 0.429 O 1.082 8 residues pruned to eliminate duplicates Z: 21 10.417 1.804 0.281 0.494 0.800 0.400 CB 1.267 21 residues pruned to eliminate duplicates Z: 11 9.531 1.778 0.698 0.540 0.800 0.500 CB 1.200 11 residues pruned to eliminate duplicates Z: 10 13.913 1.862 0.745 0.728 0.778 0.778 CB 1.495 11 residues pruned to eliminate duplicates Z: 6 4.555 1.426 1.191 0.308 0.800 0.400 CB 1.009 Z: 6 2.091 1.473 0.114 0.331 1.000 0.600 O 0.686 6 residues pruned to eliminate duplicates Z: 13 5.634 1.722 0.305 0.212 0.750 0.250 CB 1.355 13 residues pruned to eliminate duplicates Z: 18 8.440 1.769 0.655 0.136 0.765 0.176 CB 1.438 18 residues pruned to eliminate duplicates Z: 11 7.676 1.858 0.567 0.287 0.700 0.000 N 1.514 11 residues pruned to eliminate duplicates Z: 11 6.847 1.890 0.605 0.262 0.600 0.200 N 1.561 11 residues pruned to eliminate duplicates Z: 10 7.116 1.988 0.659 0.217 0.667 0.111 CB 1.504 10 residues pruned to eliminate duplicates Z: 16 7.547 1.756 0.284 0.247 0.933 0.400 CB 1.240 Z: 6 4.693 1.722 0.243 0.695 0.800 0.600 CB 1.026 6 residues pruned to eliminate duplicates Z: 19 8.568 1.669 0.816 0.384 0.778 0.222 CB 0.969 34 residues pruned to eliminate duplicates Z: 16 10.216 1.538 0.535 0.754 0.867 0.533 CB 1.029 18 residues pruned to eliminate duplicates Z: 12 10.761 1.668 0.576 0.653 0.909 0.455 CB 1.178 22 residues pruned to eliminate duplicates Z: 9 10.451 1.551 0.543 0.807 1.000 0.500 N 1.181 11 residues pruned to eliminate duplicates Z: 6 5.356 1.742 0.451 0.298 0.800 0.400 CB 1.485 Z: 6 6.008 1.728 0.065 0.707 1.000 0.800 CB 1.210 Z: 6 5.113 1.712 0.442 0.645 0.800 0.600 N 1.011 7 residues pruned to eliminate duplicates Z: 8 2.832 1.705 0.070 0.210 0.714 0.429 CB 1.157 3 residues pruned to eliminate duplicates Z: 7 2.029 1.757 0.068 0.174 0.667 0.333 CB 0.982 7 residues pruned to eliminate duplicates Z: 11 8.933 1.762 0.308 0.437 1.000 0.500 CB 1.309 10 residues pruned to eliminate duplicates Z: 7 17.731 2.242 0.458 0.884 1.000 0.833 CB 1.600 Z: 7 17.822 2.226 0.456 0.855 1.000 0.833 CB 1.656 16 residues pruned to eliminate duplicates Z: 8 19.442 2.127 0.529 0.890 1.000 0.857 CB 1.625 7 residues pruned to eliminate duplicates Z: 8 17.712 2.141 0.332 0.897 1.000 0.857 CB 1.681 8 residues pruned to eliminate duplicates Z: 11 7.308 1.864 0.248 0.526 0.700 0.400 CB 1.383 11 residues pruned to eliminate duplicates Z: 8 15.764 2.125 0.503 0.755 0.857 0.571 N 1.734 8 residues pruned to eliminate duplicates Z: 8 8.538 1.635 1.156 0.385 0.714 0.429 N 1.449 Z: 10 8.652 1.740 0.225 0.746 0.889 0.556 CB 1.221 25 residues pruned to eliminate duplicates Z: 13 9.193 1.747 0.323 0.634 0.833 0.500 CB 1.214 8 residues pruned to eliminate duplicates Z: 14 10.242 1.763 0.401 0.638 0.846 0.385 CB 1.195 13 residues pruned to eliminate duplicates Z: 9 8.993 2.028 0.455 0.787 0.750 0.625 CB 1.116 10 residues pruned to eliminate duplicates Z: 15 13.078 1.736 0.564 0.753 0.857 0.643 CB 1.199 31 residues pruned to eliminate duplicates Z: 8 6.807 1.788 0.397 0.690 1.000 0.571 CB 0.866 8 residues pruned to eliminate duplicates Z: 11 6.114 1.616 0.797 0.311 0.700 0.500 N 1.174 11 residues pruned to eliminate duplicates Z: 9 4.559 1.965 0.353 0.555 0.500 0.250 CB 1.150 9 residues pruned to eliminate duplicates Z: 7 7.307 1.746 0.668 0.501 0.833 0.667 N 1.229 7 residues pruned to eliminate duplicates Z: 12 7.417 1.836 0.604 0.501 0.727 0.455 CB 1.043 12 residues pruned to eliminate duplicates Z: 8 3.393 1.759 0.413 0.211 0.857 0.143 CB 0.846 8 residues pruned to eliminate duplicates Z: 12 5.186 1.784 0.093 0.286 0.909 0.727 CB 1.123 12 residues pruned to eliminate duplicates Z: 14 12.434 2.060 0.251 0.518 1.000 0.538 CB 1.315 14 residues pruned to eliminate duplicates Z: 9 7.133 2.026 0.273 0.439 0.750 0.125 CB 1.387 Z: 11 12.856 1.909 0.255 0.731 1.000 0.900 CB 1.379 20 residues pruned to eliminate duplicates Z: 14 11.862 1.957 0.438 0.474 0.923 0.385 CB 1.300 14 residues pruned to eliminate duplicates Z: 8 12.946 1.997 0.449 0.805 0.857 0.857 O 1.513 8 residues pruned to eliminate duplicates Z: 17 10.200 1.913 0.316 0.445 0.875 0.500 CB 1.225 17 residues pruned to eliminate duplicates Z: 12 15.249 2.100 0.411 0.587 1.000 0.455 CB 1.428 10 residues pruned to eliminate duplicates Z: 10 11.967 1.785 0.533 0.648 0.889 0.667 CB 1.429 10 residues pruned to eliminate duplicates Z: 19 14.524 1.908 0.552 0.456 0.944 0.556 CB 1.280 30 residues pruned to eliminate duplicates Z: 11 12.494 1.770 0.806 0.684 0.900 0.600 CB 1.160 11 residues pruned to eliminate duplicates Z: 11 2.990 1.777 0.688 0.167 0.900 0.600 CB 0.525 11 residues pruned to eliminate duplicates Z: 19 13.116 1.933 0.461 0.393 0.889 0.556 CB 1.379 20 residues pruned to eliminate duplicates Z: 8 12.937 2.001 0.521 0.665 1.000 0.571 CB 1.379 Z: 8 8.949 1.774 0.515 0.628 1.000 0.429 CB 1.116 8 residues pruned to eliminate duplicates Z: 10 8.453 1.783 0.411 0.485 0.889 0.333 CB 1.279 10 residues pruned to eliminate duplicates Z: 8 11.065 1.991 0.309 0.678 1.000 0.714 CB 1.363 8 residues pruned to eliminate duplicates Z: 10 8.681 1.600 0.562 0.613 0.889 0.667 O 1.171 10 residues pruned to eliminate duplicates Z: 6 11.946 1.914 0.506 0.846 1.000 0.800 CB 1.377 13 residues pruned to eliminate duplicates Z: 7 10.286 1.908 0.523 0.550 1.000 0.500 CB 1.377 6 residues pruned to eliminate duplicates Z: 6 10.608 1.774 0.634 0.723 1.000 0.600 CB 1.338 Z: 7 12.535 2.081 0.388 0.771 1.000 0.833 CB 1.394 6 residues pruned to eliminate duplicates Z: 7 7.320 1.735 0.393 0.790 1.000 0.500 CB 0.959 6 residues pruned to eliminate duplicates Z: 7 7.526 2.011 0.287 0.787 1.000 0.667 CB 0.922 7 residues pruned to eliminate duplicates Z: 7 7.042 2.035 0.516 0.750 1.000 0.833 CB 0.745 7 residues pruned to eliminate duplicates Z: 7 4.244 1.974 0.327 0.477 0.667 0.333 CB 1.016 5 residues pruned to eliminate duplicates Z: 8 3.597 1.707 0.713 0.268 0.714 0.429 CB 0.848 6 residues pruned to eliminate duplicates Z: 6 3.097 1.357 0.292 0.325 1.000 0.800 CB 0.957 6 residues pruned to eliminate duplicates Z: 9 6.177 1.605 0.764 0.372 0.750 0.750 O 1.179 12 residues pruned to eliminate duplicates Z: 7 8.724 1.591 0.896 0.578 0.833 0.500 O 1.315 Z: 10 8.717 1.668 0.538 0.381 0.889 0.444 CB 1.446 18 residues pruned to eliminate duplicates Z: 8 9.487 1.507 0.865 0.682 0.857 0.571 N 1.260 7 residues pruned to eliminate duplicates Z: 6 4.866 1.380 0.323 0.769 1.000 1.000 CB 0.939 4 residues pruned to eliminate duplicates Z: 6 6.728 1.475 0.303 0.761 1.000 1.000 O 1.242 Z: 7 7.101 1.743 0.260 0.448 1.000 0.167 O 1.392 6 residues pruned to eliminate duplicates Z: 7 7.920 1.788 0.135 0.645 1.000 0.167 CB 1.391 7 residues pruned to eliminate duplicates Z: 7 5.685 1.898 0.121 0.347 0.833 0.333 CB 1.546 9 residues pruned to eliminate duplicates Z: 8 6.874 1.580 0.257 0.445 1.000 0.571 CB 1.385 8 residues pruned to eliminate duplicates Z: 8 7.025 1.541 0.321 0.710 0.857 0.714 CB 1.258 Z: 9 6.320 1.657 -0.018 0.682 1.000 0.625 CB 1.162 14 residues pruned to eliminate duplicates Z: 11 10.214 1.625 0.355 0.718 1.000 0.700 CB 1.204 9 residues pruned to eliminate duplicates Z: 7 8.960 1.875 -0.027 0.762 1.000 0.667 O 1.589 7 residues pruned to eliminate duplicates 6 1.080 1.812 -0.239 0.146 0.400 0.000 CB 1.353 ? Z: 11 6.624 1.495 0.427 0.394 0.900 0.600 CB 1.221 271 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 9 D: 6 E: 6 F: 6 G: 8 H: 6 I: 9 J: 6 K: 7 L: 6 M: 9 N: 8 O: 14 P: 9 Q: 10 R: 20 S: 11 T: 8 U: 15 V: 18 W: 8 X: 7 Y: 12 Z: 13 Z: 13 Z: 12 CC for partial structure against native data = 16.58 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.458, Connect. = 0.576 for dens.mod. cycle 1 = 0.300, Contrast = 0.513, Connect. = 0.594 for dens.mod. cycle 2 = 0.300, Contrast = 0.566, Connect. = 0.637 for dens.mod. cycle 3 = 0.300, Contrast = 0.565, Connect. = 0.646 for dens.mod. cycle 4 = 0.300, Contrast = 0.566, Connect. = 0.653 for dens.mod. cycle 5 = 0.300, Contrast = 0.565, Connect. = 0.657 for dens.mod. cycle 6 = 0.300, Contrast = 0.565, Connect. = 0.662 for dens.mod. cycle 7 = 0.300, Contrast = 0.564, Connect. = 0.664 for dens.mod. cycle 8 = 0.300, Contrast = 0.563, Connect. = 0.667 for dens.mod. cycle 9 = 0.300, Contrast = 0.563, Connect. = 0.669 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2585 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 617 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.294 1.857 0.127 0.587 0.800 0.800 CB 1.056 B: 8 13.347 1.956 0.460 0.781 1.000 0.714 CB 1.379 C: 6 9.192 1.698 0.569 0.646 1.000 0.600 N 1.346 D: 7 3.129 1.945 0.237 0.340 0.500 0.333 CB 1.264 E: 7 2.991 1.825 0.229 0.391 0.667 0.667 CB 0.917 F: 10 6.697 1.928 0.093 0.444 0.889 0.333 CB 1.263 G: 7 6.145 1.844 0.729 0.436 0.833 0.667 CB 1.009 H: 6 2.207 1.398 0.938 0.374 0.600 0.400 CB 0.694 I: 9 3.905 1.752 0.677 0.296 0.750 0.375 CB 0.788 J: 7 3.536 1.454 0.512 0.690 0.667 0.667 O 0.827 K: 8 4.355 1.578 0.010 0.793 1.000 0.714 O 0.799 L: 6 7.285 1.738 0.399 0.706 1.000 0.400 O 1.111 M: 6 6.069 1.826 0.140 0.585 1.000 0.400 CB 1.202 N: 6 11.869 1.900 0.881 0.681 0.800 0.600 N 1.573 6 1.948 1.536 -0.157 0.396 0.800 0.400 CB 0.938 ? O: 6 5.292 1.546 0.621 0.546 1.000 0.600 N 0.903 P: 7 6.124 1.935 0.298 0.431 0.667 0.500 O 1.604 Q: 6 2.742 1.576 0.349 0.608 0.800 0.600 N 0.651 R: 7 2.864 1.762 -0.194 0.325 0.833 0.500 CB 1.198 S: 7 7.046 1.678 0.490 0.657 0.833 0.167 N 1.193 T: 8 5.831 1.533 0.500 0.373 1.000 0.571 CB 1.097 U: 7 6.006 1.751 0.443 0.389 1.000 0.667 CB 1.091 V: 9 4.163 1.724 0.717 0.228 0.625 0.375 CB 1.092 W: 8 6.445 1.466 0.631 0.659 0.857 0.714 CB 1.026 X: 6 6.116 1.804 0.253 0.359 1.000 0.400 CB 1.408 Y: 6 7.098 1.854 -0.033 0.726 1.000 0.800 CB 1.445 Z: 6 6.552 2.104 0.475 0.658 0.600 0.600 CB 1.359 Z: 7 7.257 1.963 -0.077 0.840 1.000 0.833 CB 1.221 6 residues pruned to eliminate duplicates Z: 7 2.868 1.783 0.288 0.326 0.667 0.333 CB 0.925 Z: 7 3.237 1.530 0.163 0.444 0.833 0.833 N 0.944 Z: 8 5.696 1.966 0.025 0.664 0.857 0.857 CB 1.070 Z: 12 3.207 1.393 0.288 0.264 0.727 0.364 CB 0.970 Z: 7 2.832 1.496 0.393 0.444 0.667 0.333 N 0.881 Z: 11 5.557 1.638 0.348 0.326 0.900 0.700 CB 1.070 12 residues pruned to eliminate duplicates Z: 8 3.081 1.682 0.423 0.211 0.571 0.286 N 1.198 7 residues pruned to eliminate duplicates Z: 8 5.790 1.655 0.139 0.577 1.000 0.714 CB 1.078 7 1.127 1.581 0.127 0.253 0.500 0.333 CB 0.686 ? Z: 11 6.728 1.787 0.497 0.350 0.700 0.300 CB 1.337 Z: 6 2.366 1.678 0.582 0.588 0.600 0.600 CB 0.611 Z: 7 6.215 1.692 0.007 0.726 1.000 0.667 O 1.214 Z: 7 3.726 1.400 0.696 0.346 0.833 0.333 O 0.909 Z: 8 8.708 1.976 0.268 0.678 0.857 0.571 CB 1.302 Z: 7 13.483 1.832 0.485 0.823 1.000 0.667 CB 1.528 6 residues pruned to eliminate duplicates Z: 9 4.072 1.476 0.388 0.280 0.750 0.375 CB 1.201 Z: 10 5.043 1.593 0.321 0.449 0.667 0.444 CB 1.263 Z: 7 8.152 1.516 0.498 0.804 1.000 0.667 CB 1.123 5 residues pruned to eliminate duplicates 6 0.694 1.322 0.474 0.300 0.600 0.400 CB 0.332 ? Z: 6 4.917 1.795 0.197 0.321 0.800 0.400 N 1.558 Z: 12 5.504 1.801 0.091 0.441 0.818 0.364 CB 1.098 6 residues pruned to eliminate duplicates Z: 7 3.371 1.714 0.474 0.294 0.667 0.500 O 1.029 Z: 7 5.707 1.596 0.824 0.622 1.000 0.500 CB 0.713 Z: 7 4.033 1.634 0.105 0.558 1.000 0.500 CB 0.862 Z: 7 4.372 1.812 0.339 0.283 0.667 0.500 CB 1.409 7 residues pruned to eliminate duplicates Z: 8 2.955 1.605 -0.030 0.322 0.857 0.286 CB 1.018 7 1.974 1.722 0.579 0.472 1.000 0.500 CB 0.305 ? Z: 10 6.023 1.624 0.332 0.302 0.889 0.333 CB 1.301 Z: 8 5.666 1.654 0.238 0.627 0.857 0.714 CB 1.083 7 residues pruned to eliminate duplicates Z: 7 4.418 1.788 0.050 0.470 0.833 0.667 CB 1.188 7 residues pruned to eliminate duplicates Z: 6 2.575 1.392 0.331 0.462 0.800 0.600 CB 0.808 Z: 6 9.068 1.860 0.378 0.778 0.800 0.800 O 1.548 6 residues pruned to eliminate duplicates Z: 9 4.603 1.704 0.171 0.602 0.750 0.625 CB 0.986 Z: 8 3.424 1.586 0.274 0.214 0.714 0.571 CB 1.255 Z: 7 3.796 1.692 -0.018 0.406 0.833 0.333 CB 1.236 Z: 9 4.606 1.637 0.145 0.488 0.750 0.750 O 1.173 6 1.922 1.831 0.373 0.363 0.400 0.200 CB 0.991 ? Z: 8 3.858 1.644 0.188 0.317 0.714 0.429 O 1.279 Z: 6 5.466 1.514 0.507 0.775 1.000 0.600 CB 0.840 Z: 7 6.364 1.750 0.264 0.436 0.833 0.333 O 1.506 Z: 6 5.952 1.729 0.186 0.584 1.000 0.800 CB 1.197 Z: 7 5.753 1.647 0.839 0.269 0.833 0.167 CB 1.210 Z: 8 5.472 2.016 0.306 0.709 0.714 0.429 CB 0.910 Z: 7 4.037 1.932 -0.120 0.591 0.833 0.667 CB 1.067 7 residues pruned to eliminate duplicates Z: 10 2.668 1.542 0.075 0.331 0.667 0.333 CB 0.969 10 residues pruned to eliminate duplicates Z: 10 4.468 1.757 0.175 0.374 0.778 0.444 N 1.060 Z: 8 7.767 2.052 0.717 0.408 0.714 0.571 CB 1.285 9 residues pruned to eliminate duplicates Z: 7 5.028 1.633 0.135 0.441 1.000 0.833 CB 1.178 Z: 7 6.232 1.807 0.382 0.402 0.833 0.500 N 1.355 6 1.870 1.033 0.924 0.706 0.800 0.600 CB 0.436 ? Z: 6 2.858 1.826 0.737 0.722 0.400 0.200 CB 0.824 Z: 7 2.859 1.433 0.813 0.303 0.500 0.333 N 1.118 Z: 6 2.997 1.658 0.138 0.313 0.600 0.600 N 1.457 Z: 7 4.266 1.839 0.634 0.342 0.667 0.500 CB 1.032 Z: 7 3.254 1.345 1.381 0.305 0.667 0.333 CB 0.773 Z: 6 3.930 1.405 0.523 0.397 0.800 0.600 N 1.145 Z: 7 7.354 1.740 1.014 0.291 0.833 0.333 CB 1.300 Z: 11 3.060 1.438 0.057 0.277 0.800 0.300 CB 1.025 6 1.566 1.502 -0.158 0.234 0.800 0.400 N 0.943 ? Z: 6 7.597 1.705 0.259 0.731 1.000 0.400 CB 1.286 Z: 7 5.177 1.463 0.556 0.444 0.833 0.667 N 1.179 6 1.320 1.276 0.256 0.476 0.600 0.600 CB 0.629 ? 7 1.624 1.372 0.445 0.183 0.667 0.333 N 0.734 ? Z: 11 4.088 1.609 0.486 0.426 0.500 0.200 CB 1.167 Z: 13 4.283 1.575 0.302 0.337 0.833 0.333 CB 0.864 10 residues pruned to eliminate duplicates Z: 6 2.469 1.777 0.137 0.297 0.600 0.400 CB 1.144 Z: 10 5.914 1.941 0.279 0.382 0.778 0.444 CB 1.157 10 residues pruned to eliminate duplicates Z: 7 3.280 1.546 0.665 0.315 0.833 0.667 CB 0.766 Z: 6 3.615 1.457 0.241 0.309 1.000 0.600 CB 1.105 Z: 10 3.693 1.506 0.256 0.201 1.000 0.222 CB 0.928 Z: 8 6.090 1.550 0.532 0.467 0.857 0.571 N 1.170 Z: 6 3.943 1.585 0.166 0.493 0.800 0.600 CB 1.201 Z: 7 5.970 1.491 0.155 0.832 1.000 1.000 CB 1.063 Z: 6 2.043 1.324 -0.128 0.419 1.000 0.400 CB 0.862 Z: 9 9.427 1.977 0.680 0.557 0.750 0.375 CB 1.266 Z: 6 2.192 1.198 0.340 0.439 0.600 0.600 CB 1.083 Z: 6 3.602 1.414 0.560 0.466 0.600 0.400 C 1.260 Z: 13 5.320 1.681 0.527 0.294 0.667 0.333 CB 1.130 14 residues pruned to eliminate duplicates Z: 9 6.518 1.368 0.762 0.855 0.875 0.750 CB 0.806 Z: 12 3.879 1.476 0.676 0.271 0.727 0.364 CB 0.843 7 1.998 1.268 0.119 0.400 0.833 0.333 CB 0.767 ? 6 1.965 1.554 -0.197 0.414 0.800 0.600 CB 0.963 ? Z: 10 2.826 1.433 0.006 0.325 0.778 0.556 CB 1.018 Z: 7 5.000 1.374 0.668 0.409 0.833 0.667 N 1.176 Z: 10 7.115 1.701 0.985 0.368 0.667 0.444 O 1.214 Z: 7 3.457 1.329 0.551 0.315 0.833 0.500 CB 1.008 Z: 9 2.324 1.615 0.526 0.213 0.500 0.250 O 0.935 Z: 6 2.717 1.161 0.345 0.602 0.800 0.600 CB 0.882 Z: 7 4.842 1.531 0.390 0.329 0.833 0.500 CA 1.345 6 1.463 1.453 -0.176 0.449 0.600 0.600 O 0.959 ? Z: 8 5.805 2.061 0.142 0.635 0.571 0.429 CB 1.437 Z: 6 3.216 1.448 0.133 0.491 0.800 0.800 C 1.106 Z: 6 3.391 1.516 0.690 0.534 0.800 0.600 CB 0.716 Z: 9 3.468 1.260 0.398 0.300 1.000 0.500 CB 0.870 6 1.742 1.084 0.184 0.284 0.800 0.400 N 0.969 ? Z: 6 3.694 1.503 0.325 0.312 0.800 0.600 O 1.276 Z: 7 5.712 1.893 0.342 0.242 0.833 0.500 CB 1.483 Z: 11 3.588 1.672 0.504 0.244 0.600 0.200 CB 1.012 Z: 19 4.512 1.516 0.758 0.148 0.611 0.222 CB 1.008 Z: 8 3.750 1.658 0.627 0.206 0.714 0.429 CB 1.042 4 residues pruned to eliminate duplicates 6 1.339 1.445 0.770 0.613 0.800 0.400 O 0.263 ? Z: 8 2.541 1.496 0.216 0.212 0.714 0.571 CB 1.038 Z: 7 3.664 1.267 0.125 0.715 1.000 0.500 O 0.863 7 residues pruned to eliminate duplicates Z: 6 3.380 1.479 0.548 0.443 0.600 0.600 O 1.166 Z: 6 2.968 1.336 0.732 0.299 0.800 0.400 N 0.898 Using tripeptides from previous cycle as seeds Z: 13 7.120 1.660 0.367 0.441 0.750 0.250 N 1.283 Z: 6 4.093 2.020 -0.511 0.755 1.000 0.400 CB 1.478 6 residues pruned to eliminate duplicates Z: 6 2.108 1.864 -0.394 0.433 0.800 0.600 CB 1.119 Z: 8 4.671 1.702 -0.097 0.849 1.000 1.000 CB 0.851 14 residues pruned to eliminate duplicates Z: 6 5.350 1.830 0.298 0.308 0.800 0.600 CB 1.558 Z: 6 4.116 1.441 0.296 0.305 1.000 0.600 O 1.224 5 residues pruned to eliminate duplicates Z: 7 2.553 1.541 0.258 0.213 0.667 0.333 CB 1.131 Z: 6 3.044 1.693 0.366 0.441 0.600 0.600 CB 1.042 6 residues pruned to eliminate duplicates Z: 7 4.596 1.429 0.705 0.361 0.833 0.833 N 1.073 7 residues pruned to eliminate duplicates Z: 6 2.906 1.469 0.281 0.406 0.800 0.600 CB 0.953 Z: 6 4.237 1.667 0.189 0.374 0.800 0.400 N 1.367 Z: 6 3.632 1.650 -0.077 0.469 1.000 0.600 CB 1.101 Z: 9 8.165 1.894 0.188 0.478 0.875 0.500 N 1.499 15 residues pruned to eliminate duplicates Z: 10 16.311 1.879 0.472 0.883 1.000 0.889 CB 1.421 17 residues pruned to eliminate duplicates Z: 9 8.329 1.619 0.510 0.814 0.875 0.625 CB 1.048 9 residues pruned to eliminate duplicates Z: 9 10.662 2.041 0.562 0.570 0.875 0.500 CB 1.263 9 residues pruned to eliminate duplicates Z: 7 12.994 2.088 0.362 0.804 1.000 0.500 CB 1.430 7 residues pruned to eliminate duplicates Z: 6 10.168 2.056 0.377 0.754 0.800 0.600 CB 1.601 6 residues pruned to eliminate duplicates Z: 6 3.619 1.689 0.100 0.369 0.800 0.600 CB 1.254 6 residues pruned to eliminate duplicates Z: 10 3.091 1.425 0.294 0.331 0.778 0.556 CB 0.864 8 residues pruned to eliminate duplicates Z: 6 8.219 1.670 0.342 0.775 1.000 0.800 CB 1.286 5 residues pruned to eliminate duplicates Z: 6 3.636 1.248 0.117 0.751 1.000 0.600 O 0.932 6 residues pruned to eliminate duplicates Z: 9 5.885 1.552 0.557 0.423 0.875 0.375 CB 1.065 9 residues pruned to eliminate duplicates Z: 6 4.204 1.583 0.274 0.646 1.000 1.000 CB 0.813 11 residues pruned to eliminate duplicates Z: 9 3.963 1.660 -0.114 0.502 0.750 0.500 CB 1.267 5 residues pruned to eliminate duplicates Z: 9 3.715 1.523 0.017 0.354 0.875 0.500 N 1.135 9 residues pruned to eliminate duplicates Z: 12 4.652 1.537 0.242 0.390 0.818 0.545 N 1.009 12 residues pruned to eliminate duplicates Z: 9 4.563 1.594 0.031 0.462 0.875 0.625 CB 1.166 9 residues pruned to eliminate duplicates Z: 14 4.337 1.493 0.185 0.294 0.692 0.462 N 1.237 15 residues pruned to eliminate duplicates Z: 6 2.846 1.416 0.141 0.515 0.800 0.600 O 0.970 5 residues pruned to eliminate duplicates Z: 6 2.490 1.439 0.371 0.352 0.800 0.400 O 0.828 Z: 6 5.968 1.515 0.277 0.737 1.000 0.600 CB 1.115 4 residues pruned to eliminate duplicates Z: 6 3.146 1.537 0.214 0.423 0.800 0.400 O 1.021 6 residues pruned to eliminate duplicates Z: 6 5.421 1.921 0.388 0.421 0.800 0.400 CB 1.234 Z: 9 10.489 1.898 0.547 0.823 0.750 0.625 O 1.272 6 residues pruned to eliminate duplicates Z: 9 9.958 1.826 0.575 0.741 0.750 0.500 N 1.315 9 residues pruned to eliminate duplicates Z: 7 7.888 1.688 0.347 0.861 0.833 0.833 CB 1.248 6 residues pruned to eliminate duplicates Z: 6 7.249 1.506 0.558 0.869 1.000 0.800 O 1.010 6 residues pruned to eliminate duplicates Z: 11 4.176 1.680 0.243 0.181 0.800 0.300 N 1.160 11 residues pruned to eliminate duplicates Z: 6 3.212 1.711 0.222 0.299 0.800 0.600 N 1.074 Z: 12 6.329 1.383 0.323 0.661 0.909 0.818 CB 0.988 6 residues pruned to eliminate duplicates Z: 7 2.727 1.527 0.329 0.240 0.667 0.333 O 1.113 7 residues pruned to eliminate duplicates Z: 12 5.398 1.702 0.186 0.247 0.909 0.182 CB 1.188 10 residues pruned to eliminate duplicates Z: 7 2.222 1.060 0.846 0.241 1.000 0.667 N 0.625 20 residues pruned to eliminate duplicates Z: 7 3.618 1.413 0.275 0.411 1.000 0.500 O 0.900 Z: 6 2.164 1.403 0.153 0.662 0.600 0.400 N 0.858 6 residues pruned to eliminate duplicates Z: 8 4.120 1.494 0.424 0.461 0.857 0.286 N 0.889 15 residues pruned to eliminate duplicates Z: 15 3.810 1.611 0.449 0.130 0.643 0.286 CB 1.077 15 residues pruned to eliminate duplicates Z: 7 3.197 1.659 0.628 0.347 0.500 0.500 N 1.141 Z: 8 7.638 1.496 0.369 0.862 1.000 0.714 CB 1.035 13 residues pruned to eliminate duplicates Z: 7 4.976 1.590 0.420 0.690 0.833 0.500 O 0.907 7 residues pruned to eliminate duplicates Z: 15 7.784 1.717 0.482 0.476 0.643 0.357 CB 1.304 10 residues pruned to eliminate duplicates Z: 6 4.764 1.658 0.198 0.739 0.800 0.600 O 1.083 6 residues pruned to eliminate duplicates Z: 10 3.431 1.410 1.047 0.161 0.556 0.222 N 1.078 Z: 6 3.152 1.464 1.051 0.367 0.600 0.200 CB 0.903 Z: 7 12.338 2.280 0.371 0.828 0.833 0.833 CB 1.455 6 residues pruned to eliminate duplicates Z: 9 14.504 1.972 0.431 0.871 1.000 0.875 CB 1.325 15 residues pruned to eliminate duplicates Z: 8 12.135 2.066 0.303 0.869 1.000 0.857 CB 1.245 8 residues pruned to eliminate duplicates Z: 10 8.395 1.895 0.498 0.506 0.667 0.556 CB 1.469 10 residues pruned to eliminate duplicates Z: 9 8.413 1.956 0.403 0.576 0.750 0.625 CB 1.343 9 residues pruned to eliminate duplicates Z: 11 10.364 1.888 0.208 0.470 1.000 0.300 O 1.481 Z: 13 9.713 1.804 0.358 0.695 0.917 0.333 CB 1.045 16 residues pruned to eliminate duplicates Z: 13 11.681 1.720 0.451 0.735 1.000 0.500 CB 1.094 19 residues pruned to eliminate duplicates Z: 12 10.630 1.916 0.437 0.767 0.909 0.545 CB 1.011 12 residues pruned to eliminate duplicates Z: 7 3.718 1.873 0.905 0.527 0.500 0.500 CB 0.829 7 residues pruned to eliminate duplicates Z: 15 3.113 1.528 0.457 0.351 0.500 0.286 CB 0.879 15 residues pruned to eliminate duplicates Z: 11 4.210 1.853 0.192 0.457 0.600 0.400 CB 1.050 11 residues pruned to eliminate duplicates Z: 14 6.153 1.560 0.468 0.357 0.769 0.462 CB 1.131 14 residues pruned to eliminate duplicates Z: 11 4.672 1.856 0.301 0.355 0.600 0.500 CB 1.193 19 residues pruned to eliminate duplicates Z: 9 5.272 1.523 0.223 0.412 1.000 0.375 N 1.098 Z: 8 5.247 1.746 0.469 0.442 0.857 0.286 CB 0.958 5 residues pruned to eliminate duplicates Z: 11 12.954 1.874 0.165 0.732 1.000 0.600 CB 1.523 13 residues pruned to eliminate duplicates Z: 10 11.841 1.844 0.286 0.694 1.000 0.889 CB 1.394 9 residues pruned to eliminate duplicates Z: 9 13.028 1.790 0.570 0.851 0.875 0.500 CB 1.386 10 residues pruned to eliminate duplicates Z: 11 10.791 1.607 0.490 0.710 0.900 0.700 N 1.309 11 residues pruned to eliminate duplicates Z: 14 10.260 1.798 0.509 0.536 0.923 0.538 CB 1.097 12 residues pruned to eliminate duplicates Z: 11 8.323 1.582 0.353 0.651 0.900 0.700 CB 1.187 11 residues pruned to eliminate duplicates 10 1.973 1.556 -0.004 0.193 0.667 0.222 N 0.918 ? Z: 18 5.649 1.848 0.103 0.225 0.765 0.353 CB 1.211 13 residues pruned to eliminate duplicates Z: 13 9.956 1.547 0.656 0.617 0.917 0.500 N 1.096 13 residues pruned to eliminate duplicates Z: 8 2.517 1.732 -0.300 0.282 0.857 0.714 CB 1.172 8 residues pruned to eliminate duplicates Z: 7 12.542 1.822 0.674 0.684 1.000 0.333 CB 1.418 Z: 9 8.331 1.694 0.386 0.587 1.000 0.500 CB 1.155 9 residues pruned to eliminate duplicates Z: 7 7.554 1.821 0.510 0.559 0.833 0.167 CB 1.271 6 residues pruned to eliminate duplicates Z: 6 10.976 2.085 0.312 0.696 1.000 0.600 CB 1.501 6 residues pruned to eliminate duplicates Z: 9 7.516 1.716 0.535 0.535 0.875 0.250 CB 1.114 8 residues pruned to eliminate duplicates Z: 6 12.076 1.958 0.556 0.717 1.000 0.800 CB 1.456 Z: 6 7.378 1.790 0.460 0.486 1.000 0.600 CB 1.281 Z: 7 9.977 1.913 0.668 0.569 1.000 0.667 CB 1.195 13 residues pruned to eliminate duplicates Z: 8 5.101 1.853 -0.118 0.512 0.857 0.571 CB 1.360 8 residues pruned to eliminate duplicates Z: 9 8.345 1.946 0.304 0.586 0.750 0.625 CB 1.427 9 residues pruned to eliminate duplicates Z: 11 11.864 1.859 0.414 0.503 0.900 0.400 N 1.581 8 residues pruned to eliminate duplicates Z: 8 6.259 1.780 0.507 0.670 0.857 0.429 CB 0.879 Z: 8 8.636 1.676 0.694 0.416 0.857 0.429 O 1.465 8 residues pruned to eliminate duplicates Z: 9 9.075 1.913 0.480 0.642 0.875 0.500 CB 1.134 17 residues pruned to eliminate duplicates Z: 6 3.187 1.967 0.188 0.424 0.800 0.200 CB 0.824 Z: 11 12.065 1.882 0.450 0.568 0.900 0.500 CB 1.455 6 residues pruned to eliminate duplicates Z: 7 6.127 1.746 0.652 0.414 0.667 0.333 CA 1.424 7 residues pruned to eliminate duplicates Z: 8 6.517 1.645 0.183 0.467 1.000 0.429 N 1.309 Z: 8 6.663 1.586 0.497 0.581 1.000 0.571 N 0.981 7 residues pruned to eliminate duplicates Z: 7 4.715 1.472 0.689 0.664 0.833 0.333 O 0.798 5 residues pruned to eliminate duplicates Z: 6 4.415 1.443 0.435 0.418 0.800 0.600 CA 1.299 6 residues pruned to eliminate duplicates Z: 10 5.738 1.567 0.639 0.377 0.778 0.667 CB 1.092 10 residues pruned to eliminate duplicates Z: 6 2.650 1.286 0.261 0.650 1.000 0.600 CB 0.635 4 residues pruned to eliminate duplicates 6 1.922 1.566 0.171 0.860 1.000 0.800 CB 0.345 ? Z: 6 2.591 1.323 -0.044 0.656 1.000 0.600 CB 0.792 Z: 7 6.084 1.442 0.263 0.676 1.000 0.667 O 1.160 12 residues pruned to eliminate duplicates Z: 7 5.755 1.594 0.183 0.552 0.833 0.833 CB 1.422 7 residues pruned to eliminate duplicates Z: 9 4.135 1.752 0.120 0.491 0.875 0.625 CB 0.859 7 residues pruned to eliminate duplicates Z: 6 4.822 1.704 0.506 0.396 0.800 0.400 CB 1.172 Z: 7 3.818 1.449 0.266 0.478 1.000 0.667 CB 0.869 13 residues pruned to eliminate duplicates Z: 6 3.631 1.472 0.169 0.486 1.000 0.600 CB 0.957 Z: 9 6.835 1.538 0.321 0.805 1.000 0.750 CB 0.911 6 residues pruned to eliminate duplicates Z: 7 4.267 1.625 0.086 0.746 0.833 0.500 CB 0.950 7 residues pruned to eliminate duplicates Z: 6 8.393 2.119 0.014 0.458 1.000 0.400 O 1.824 6 residues pruned to eliminate duplicates Z: 8 6.370 1.869 0.088 0.551 0.857 0.286 CB 1.314 8 residues pruned to eliminate duplicates Z: 10 7.665 1.824 0.176 0.566 0.889 0.333 CB 1.257 9 residues pruned to eliminate duplicates Z: 9 7.444 1.832 0.067 0.706 1.000 0.625 CB 1.118 9 residues pruned to eliminate duplicates 250 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 10 D: 6 E: 6 F: 10 G: 7 H: 6 I: 6 J: 7 K: 6 L: 10 M: 9 N: 11 O: 8 P: 10 Q: 10 R: 15 S: 8 T: 15 U: 9 V: 9 W: 11 X: 13 Y: 8 Z: 14 Z: 13 CC for partial structure against native data = 15.76 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.461, Connect. = 0.573 for dens.mod. cycle 1 = 0.300, Contrast = 0.517, Connect. = 0.586 for dens.mod. cycle 2 = 0.300, Contrast = 0.567, Connect. = 0.629 for dens.mod. cycle 3 = 0.300, Contrast = 0.567, Connect. = 0.639 for dens.mod. cycle 4 = 0.300, Contrast = 0.566, Connect. = 0.646 for dens.mod. cycle 5 = 0.300, Contrast = 0.565, Connect. = 0.651 for dens.mod. cycle 6 = 0.300, Contrast = 0.564, Connect. = 0.656 for dens.mod. cycle 7 = 0.300, Contrast = 0.562, Connect. = 0.660 for dens.mod. cycle 8 = 0.300, Contrast = 0.561, Connect. = 0.663 for dens.mod. cycle 9 = 0.300, Contrast = 0.559, Connect. = 0.666 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2598 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 607 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 3.421 1.860 0.454 0.314 0.625 0.250 CB 0.879 B: 8 8.942 1.787 0.309 0.806 0.857 0.429 CB 1.291 C: 7 6.012 1.892 0.766 0.304 0.667 0.333 CB 1.370 D: 6 3.424 1.879 -0.096 0.487 0.800 0.800 CB 1.141 E: 8 5.133 1.879 0.188 0.383 0.714 0.714 CB 1.379 F: 8 7.077 1.486 0.368 0.860 1.000 0.714 CB 0.968 G: 6 7.279 1.984 0.361 0.428 0.800 0.600 O 1.624 H: 7 2.724 1.936 -0.199 0.360 0.667 0.333 CB 1.251 I: 6 3.675 2.022 0.162 0.462 0.600 0.400 CB 1.213 J: 6 2.622 1.824 0.397 0.403 0.400 0.400 N 1.273 K: 6 9.088 1.905 0.550 0.404 1.000 0.200 O 1.523 L: 6 7.742 1.949 0.555 0.864 1.000 0.600 CB 0.837 M: 6 7.239 1.746 0.790 0.429 0.800 0.600 N 1.394 N: 8 5.699 1.763 0.305 0.380 0.857 0.429 CB 1.242 6 residues pruned to eliminate duplicates O: 6 7.820 1.532 0.476 0.769 1.000 1.000 CB 1.219 P: 8 8.593 1.689 0.612 0.882 1.000 1.000 CB 0.863 Q: 9 2.252 1.658 0.332 0.288 0.375 0.375 CB 1.220 R: 11 4.059 1.584 0.216 0.285 0.700 0.300 CB 1.212 S: 7 9.322 2.072 0.266 0.809 1.000 1.000 CB 1.108 T: 6 5.253 1.371 0.743 0.788 0.800 0.600 CB 0.954 U: 7 4.552 2.033 -0.171 0.454 0.833 0.500 CB 1.387 V: 7 3.890 2.025 0.331 0.309 0.667 0.500 CB 1.092 W: 10 3.375 1.433 0.384 0.287 0.667 0.444 CB 1.081 10 residues pruned to eliminate duplicates X: 8 8.226 1.822 0.365 0.457 0.857 0.286 CB 1.524 Y: 6 3.856 1.571 0.867 0.373 0.600 0.400 CB 1.123 7 1.582 1.789 0.539 0.083 0.500 0.333 CB 0.804 ? Z: 7 5.406 1.807 0.435 0.380 0.667 0.500 O 1.452 Z: 13 4.624 1.687 0.386 0.152 0.750 0.417 CB 1.167 Z: 10 6.214 1.669 0.059 0.648 0.889 0.667 O 1.148 Z: 10 3.830 1.364 0.943 0.299 0.667 0.444 N 0.904 Z: 7 6.159 1.715 0.195 0.524 0.833 0.500 CB 1.438 Z: 8 3.361 1.565 0.235 0.204 0.714 0.429 N 1.307 Z: 6 3.598 1.567 0.199 0.562 0.800 0.600 CB 1.009 Z: 10 6.969 1.513 0.648 0.532 0.889 0.667 N 1.015 Z: 7 6.129 2.002 -0.115 0.749 0.833 0.833 CB 1.357 Z: 6 4.508 1.860 1.021 0.327 0.600 0.400 CB 1.081 Z: 9 4.385 1.502 0.172 0.418 0.875 0.375 N 1.097 Z: 6 6.522 1.463 0.150 0.816 1.000 0.400 CB 1.317 Z: 10 8.975 1.898 0.125 0.441 0.889 0.556 O 1.675 7 residues pruned to eliminate duplicates Z: 6 3.958 1.636 0.583 0.570 0.800 0.600 CB 0.799 Z: 12 6.726 1.645 0.239 0.348 0.909 0.455 CB 1.291 Z: 9 5.166 1.492 0.365 0.353 0.875 0.500 O 1.202 6 1.627 1.466 0.632 0.300 0.600 0.400 N 0.634 ? Z: 10 3.744 1.656 0.051 0.237 0.889 0.333 N 1.095 Z: 6 7.854 1.528 1.191 0.718 0.800 0.600 CB 1.077 Z: 6 4.915 1.376 0.590 0.576 0.800 0.400 O 1.168 Z: 10 3.343 1.572 0.438 0.328 0.667 0.444 CB 0.894 Z: 10 6.712 1.553 0.517 0.468 0.778 0.444 O 1.261 Z: 6 4.979 1.693 0.384 0.447 0.800 0.600 O 1.254 Z: 6 9.013 1.754 0.324 0.803 1.000 0.800 CB 1.332 6 1.735 1.766 0.195 0.257 0.400 0.200 CB 1.215 ? 7 1.551 1.179 0.651 0.248 0.833 0.500 CB 0.522 ? Z: 7 6.434 1.492 0.047 0.857 1.000 0.833 O 1.239 Z: 7 3.230 1.460 0.051 0.507 1.000 0.667 CB 0.854 Z: 6 2.973 1.574 0.100 0.276 0.800 0.400 O 1.237 Z: 7 6.889 1.685 0.873 0.790 0.667 0.667 CB 1.036 8 residues pruned to eliminate duplicates Z: 11 4.660 1.713 0.381 0.279 0.700 0.400 CB 1.142 Z: 7 3.879 1.498 0.203 0.352 1.000 0.667 CB 1.031 Z: 6 3.090 1.691 -0.085 0.358 0.800 0.400 CB 1.302 Z: 8 4.086 1.689 0.482 0.251 0.571 0.429 CB 1.436 Z: 7 2.400 1.374 0.489 0.538 0.667 0.333 O 0.692 4 residues pruned to eliminate duplicates Z: 10 4.177 1.515 0.115 0.336 0.778 0.444 O 1.267 Z: 6 5.934 1.728 0.132 0.461 1.000 0.600 C 1.412 6 residues pruned to eliminate duplicates Z: 6 3.532 1.330 1.205 0.599 0.600 0.600 CB 0.817 Z: 7 5.406 1.667 0.208 0.476 1.000 0.500 CB 1.123 Z: 6 2.377 1.649 -0.049 0.312 1.000 0.800 CB 0.835 Z: 7 8.715 1.689 0.842 0.488 0.833 0.500 N 1.390 6 residues pruned to eliminate duplicates Z: 7 3.269 1.764 0.442 0.404 0.500 0.333 O 1.160 8 1.792 1.556 0.216 0.206 0.714 0.286 N 0.710 ? Z: 6 3.536 1.752 0.420 0.299 0.800 0.600 N 0.994 Z: 8 5.679 1.554 0.485 0.482 0.857 0.714 N 1.104 Z: 6 2.866 1.604 -0.243 0.400 1.000 0.600 CB 1.173 Z: 10 4.569 1.417 0.728 0.307 0.778 0.333 N 0.991 Z: 6 4.149 1.868 -0.009 0.651 1.000 0.600 CB 0.871 Z: 6 5.955 1.622 0.930 0.318 0.800 0.200 CB 1.300 Z: 6 3.231 1.381 0.316 0.475 0.800 0.800 N 1.019 Z: 7 2.311 1.416 -0.069 0.336 0.833 0.333 N 1.028 Z: 9 6.216 1.818 0.202 0.338 0.875 0.375 CB 1.372 9 residues pruned to eliminate duplicates 6 1.822 1.362 0.439 0.300 0.600 0.400 CB 0.866 ? Z: 6 5.036 1.924 0.592 0.313 0.800 0.600 CB 1.131 Z: 7 2.732 1.854 0.249 0.250 0.667 0.500 CB 0.964 7 residues pruned to eliminate duplicates Z: 12 4.598 1.484 0.347 0.343 0.727 0.364 CB 1.131 7 residues pruned to eliminate duplicates Z: 7 3.301 1.602 0.085 0.451 0.833 0.333 CB 0.979 Z: 6 2.139 1.623 -0.059 0.387 0.600 0.600 O 1.176 Z: 6 3.103 1.709 0.435 0.705 0.600 0.600 CB 0.782 Z: 6 2.008 1.253 0.346 0.416 0.600 0.400 CB 0.968 Z: 7 4.424 1.450 0.066 0.880 1.000 0.833 O 0.847 7 residues pruned to eliminate duplicates 6 1.985 1.445 -0.103 0.299 0.800 0.600 N 1.071 ? Z: 21 6.657 1.694 0.142 0.408 0.800 0.350 CB 1.059 Z: 10 3.305 1.515 0.671 0.304 0.556 0.444 CB 0.974 Z: 12 2.565 1.189 0.548 0.216 0.727 0.636 O 0.807 Z: 9 3.911 1.607 0.029 0.295 1.000 0.500 CB 1.052 Z: 7 2.575 1.299 0.219 0.416 0.833 0.500 CB 0.869 Z: 6 5.402 1.384 0.344 0.792 1.000 1.000 CB 1.005 Z: 10 3.534 1.334 0.308 0.276 0.889 0.556 CB 0.979 Z: 9 4.097 1.573 0.006 0.379 1.000 0.250 CB 1.041 Z: 6 2.189 1.556 0.219 0.465 0.800 0.600 CB 0.669 Z: 6 6.220 1.342 1.100 0.809 1.000 0.600 CB 0.754 Z: 6 4.629 1.419 0.504 0.488 0.800 0.600 O 1.226 Z: 6 2.247 1.300 0.493 0.493 1.000 1.000 CB 0.521 Z: 6 2.864 1.350 0.178 0.458 0.800 0.800 N 1.050 8 1.831 1.136 0.659 0.313 0.857 0.714 CB 0.527 ? Z: 7 3.372 1.664 -0.163 0.323 1.000 0.500 CB 1.200 Z: 6 4.876 1.612 0.571 0.310 1.000 0.400 CB 1.063 8 1.665 1.289 0.106 0.240 0.571 0.571 C 1.045 ? 6 1.684 1.178 0.358 0.341 0.800 0.400 O 0.700 ? Z: 8 2.050 1.537 -0.094 0.669 0.857 0.571 CB 0.556 Z: 8 3.035 1.595 0.292 0.343 0.571 0.286 CB 1.156 Z: 7 8.443 1.576 0.244 0.873 1.000 0.833 N 1.280 Z: 9 2.625 1.357 0.347 0.456 0.500 0.375 N 1.062 Z: 6 4.525 1.241 1.272 0.798 0.600 0.600 CB 0.921 6 0.861 1.705 0.497 0.294 0.400 0.400 CB 0.475 ? Z: 7 3.620 1.929 0.678 0.205 0.500 0.167 CB 1.294 Z: 6 2.536 1.580 0.228 0.585 0.800 0.800 CB 0.674 Z: 6 2.355 1.457 0.147 0.210 0.800 0.400 O 1.109 8 1.920 1.027 0.761 0.305 0.857 0.571 N 0.582 ? Z: 7 2.829 1.308 0.198 0.244 0.833 0.500 CB 1.188 Z: 6 3.043 1.370 0.394 0.353 0.800 0.400 CB 1.045 8 1.548 1.241 0.110 0.213 0.857 0.429 N 0.695 ? Z: 8 10.404 1.836 0.352 0.880 1.000 1.000 CB 1.148 Z: 7 5.084 1.472 0.472 0.421 1.000 0.667 O 1.040 Z: 10 3.546 1.326 0.681 0.185 0.778 0.444 N 0.996 Z: 9 3.233 1.700 0.200 0.293 0.625 0.375 CB 1.131 Z: 8 4.166 1.321 0.633 0.710 0.857 0.571 CB 0.704 Using tripeptides from previous cycle as seeds Z: 7 4.375 1.348 0.720 0.559 0.833 0.000 CB 0.873 Z: 6 4.567 1.380 0.959 0.311 0.800 0.600 N 1.165 Z: 6 3.900 1.412 0.405 0.488 0.800 0.800 CB 1.112 Z: 6 2.284 1.742 0.226 0.100 0.600 0.200 O 1.329 Z: 7 4.666 1.360 0.615 0.415 1.000 0.500 N 0.948 Z: 7 4.121 1.440 0.717 0.647 0.667 0.333 CB 0.890 4 residues pruned to eliminate duplicates Z: 6 5.168 1.575 0.201 0.492 1.000 0.600 CB 1.232 Z: 6 3.039 1.586 -0.071 0.345 0.800 0.200 CB 1.364 6 residues pruned to eliminate duplicates Z: 7 3.008 1.408 0.171 0.553 0.833 0.333 N 0.848 5 residues pruned to eliminate duplicates Z: 6 3.121 1.482 0.143 0.489 0.800 0.800 CB 1.042 Z: 6 2.486 1.204 0.301 0.332 1.000 0.800 O 0.854 Z: 6 7.645 1.977 0.310 0.434 1.000 0.600 CB 1.413 Z: 6 4.599 1.349 0.401 0.694 0.800 0.800 CA 1.139 6 residues pruned to eliminate duplicates Z: 6 3.924 1.807 0.125 0.551 0.600 0.600 O 1.369 Z: 7 11.144 2.030 0.464 0.603 0.833 0.500 O 1.665 6 residues pruned to eliminate duplicates Z: 6 7.910 1.959 0.160 0.860 1.000 1.000 CB 1.145 6 residues pruned to eliminate duplicates Z: 11 6.701 1.907 0.461 0.337 0.700 0.500 CB 1.298 16 residues pruned to eliminate duplicates Z: 6 6.800 2.008 0.155 0.762 1.000 0.800 CB 1.039 6 residues pruned to eliminate duplicates Z: 10 12.190 1.942 0.829 0.764 0.778 0.778 CB 1.164 9 residues pruned to eliminate duplicates Z: 9 12.786 1.956 0.335 0.888 1.000 0.875 CB 1.248 9 residues pruned to eliminate duplicates Z: 8 4.016 1.793 0.129 0.282 0.714 0.571 CB 1.343 16 residues pruned to eliminate duplicates Z: 8 3.775 1.772 0.090 0.307 0.714 0.571 CB 1.282 8 residues pruned to eliminate duplicates Z: 8 4.038 1.748 0.205 0.364 0.714 0.286 N 1.174 Z: 8 8.323 1.696 0.084 0.800 1.000 0.857 CB 1.316 16 residues pruned to eliminate duplicates Z: 8 4.635 1.697 0.021 0.701 0.714 0.571 CB 1.179 8 residues pruned to eliminate duplicates Z: 8 6.173 1.598 0.443 0.476 0.857 0.571 N 1.209 Z: 6 3.042 1.326 -0.118 0.745 1.000 0.800 CB 0.935 Z: 6 3.337 1.321 0.324 0.692 1.000 0.600 O 0.716 Z: 7 5.786 1.838 0.453 0.635 0.667 0.500 CB 1.169 Z: 6 3.590 2.009 0.042 0.469 0.600 0.400 O 1.319 6 residues pruned to eliminate duplicates Z: 12 8.533 1.866 0.552 0.340 0.727 0.364 N 1.455 7 residues pruned to eliminate duplicates Z: 11 9.021 1.733 0.294 0.706 0.800 0.400 O 1.319 7 residues pruned to eliminate duplicates Z: 7 9.821 1.805 0.412 0.778 0.833 0.500 O 1.477 9 residues pruned to eliminate duplicates Z: 6 7.335 1.589 0.364 0.780 1.000 0.800 N 1.183 6 residues pruned to eliminate duplicates Z: 15 5.464 1.775 0.769 0.479 0.357 0.357 N 1.330 15 residues pruned to eliminate duplicates Z: 8 2.315 1.704 0.061 0.312 0.714 0.429 CB 0.834 7 residues pruned to eliminate duplicates Z: 6 3.855 1.381 0.442 0.594 0.800 0.200 N 0.989 Z: 10 5.219 1.421 0.319 0.700 1.000 0.889 N 0.773 3 residues pruned to eliminate duplicates Z: 6 4.714 1.428 0.135 0.884 1.000 1.000 CB 0.941 6 residues pruned to eliminate duplicates Z: 7 2.754 1.515 0.739 0.232 0.500 0.500 CB 1.166 7 residues pruned to eliminate duplicates Z: 15 4.417 1.624 0.559 0.262 0.786 0.286 CB 0.779 Z: 8 4.493 1.611 0.014 0.715 0.714 0.143 O 1.198 Z: 7 8.908 1.547 0.749 0.769 0.833 0.500 N 1.270 6 residues pruned to eliminate duplicates Z: 8 7.103 1.532 0.603 0.745 0.857 0.857 N 1.024 8 residues pruned to eliminate duplicates Z: 9 3.956 1.442 0.642 0.441 0.625 0.250 N 1.005 9 residues pruned to eliminate duplicates Z: 9 5.540 1.869 0.325 0.380 0.625 0.250 CB 1.437 9 residues pruned to eliminate duplicates Z: 7 2.981 2.030 -0.148 0.395 0.500 0.167 CB 1.572 7 residues pruned to eliminate duplicates Z: 7 5.424 2.166 0.182 0.351 0.667 0.333 CB 1.524 7 residues pruned to eliminate duplicates Z: 9 10.221 1.920 0.509 0.621 0.875 0.625 CB 1.272 9 residues pruned to eliminate duplicates Z: 6 10.573 2.099 0.552 0.875 0.800 0.800 CB 1.320 6 residues pruned to eliminate duplicates Z: 10 7.698 1.890 0.291 0.490 0.778 0.444 CB 1.365 9 residues pruned to eliminate duplicates Z: 7 9.400 1.949 0.342 0.776 0.833 0.500 CB 1.381 7 residues pruned to eliminate duplicates Z: 9 13.526 1.907 0.579 0.741 0.875 0.625 CB 1.463 9 residues pruned to eliminate duplicates Z: 6 6.000 2.015 -0.234 0.657 1.000 0.600 CB 1.502 Z: 6 3.318 1.926 -0.279 0.751 0.800 0.600 CB 1.068 6 residues pruned to eliminate duplicates Z: 8 3.923 1.935 -0.282 0.715 0.714 0.429 CB 1.230 8 residues pruned to eliminate duplicates Z: 10 8.211 1.801 0.283 0.583 0.889 0.333 CB 1.230 13 residues pruned to eliminate duplicates Z: 10 6.808 1.860 0.194 0.734 0.889 0.667 CB 0.932 10 residues pruned to eliminate duplicates Z: 6 7.795 1.933 0.524 0.797 1.000 0.600 CB 0.912 6 residues pruned to eliminate duplicates Z: 13 8.302 1.831 0.426 0.376 0.750 0.083 CB 1.398 13 residues pruned to eliminate duplicates Z: 8 2.715 1.840 0.404 0.213 0.429 0.429 CB 1.299 8 residues pruned to eliminate duplicates Z: 11 10.332 1.896 0.583 0.429 0.900 0.500 CB 1.302 11 residues pruned to eliminate duplicates Z: 8 8.264 1.612 0.570 0.578 0.857 0.286 CB 1.336 6 residues pruned to eliminate duplicates Z: 13 10.619 1.763 0.572 0.696 0.833 0.500 CB 1.110 13 residues pruned to eliminate duplicates Z: 13 4.817 1.899 0.376 0.271 0.833 0.333 CB 0.827 Z: 8 5.165 1.955 0.599 0.389 0.714 0.286 CB 0.983 8 residues pruned to eliminate duplicates Z: 8 9.518 2.027 0.653 0.368 0.857 0.143 N 1.443 Z: 10 7.008 1.557 0.930 0.735 0.889 0.444 CB 0.708 10 residues pruned to eliminate duplicates Z: 7 9.858 2.043 0.707 0.451 1.000 0.500 CB 1.213 8 residues pruned to eliminate duplicates Z: 6 8.402 2.190 0.401 0.644 1.000 0.600 CB 1.071 6 residues pruned to eliminate duplicates Z: 6 8.715 2.172 0.654 0.611 0.800 0.400 CB 1.220 7 residues pruned to eliminate duplicates Z: 8 6.915 1.528 0.712 0.662 1.000 0.429 O 0.860 7 residues pruned to eliminate duplicates Z: 8 12.221 1.986 0.321 0.816 1.000 0.857 CB 1.338 18 residues pruned to eliminate duplicates Z: 7 10.813 2.027 0.133 0.766 1.000 0.833 CB 1.518 7 residues pruned to eliminate duplicates Z: 8 8.093 2.001 0.093 0.634 1.000 0.571 CB 1.234 8 residues pruned to eliminate duplicates Z: 9 7.744 1.956 0.182 0.586 0.750 0.625 CB 1.453 9 residues pruned to eliminate duplicates Z: 6 7.460 1.949 0.563 0.567 0.800 0.400 CB 1.282 Z: 9 3.535 1.510 0.366 0.516 1.000 0.625 CB 0.596 Z: 7 6.319 1.360 0.829 0.688 1.000 0.333 O 0.873 Z: 8 7.363 1.482 0.754 0.632 0.857 0.143 O 1.103 7 residues pruned to eliminate duplicates Z: 6 6.162 1.575 0.483 0.662 0.800 0.400 O 1.269 6 residues pruned to eliminate duplicates Z: 8 5.798 1.666 0.664 0.464 0.714 0.143 CB 1.148 8 residues pruned to eliminate duplicates Z: 6 2.427 1.654 0.227 0.409 0.600 0.200 O 0.980 6 residues pruned to eliminate duplicates Z: 6 5.588 1.699 0.456 0.645 0.800 0.600 CB 1.103 6 residues pruned to eliminate duplicates Z: 7 4.432 1.768 0.029 0.584 0.833 0.500 CB 1.102 Z: 7 9.609 1.793 0.523 0.814 0.833 0.667 N 1.311 13 residues pruned to eliminate duplicates Z: 6 8.821 1.857 0.284 0.795 1.000 0.400 CB 1.277 6 residues pruned to eliminate duplicates Z: 8 10.179 1.734 0.748 0.685 0.857 0.571 CB 1.250 7 residues pruned to eliminate duplicates Z: 8 7.684 1.713 0.654 0.733 0.714 0.571 CB 1.164 7 residues pruned to eliminate duplicates Z: 6 4.635 2.326 0.876 0.100 0.600 0.200 CB 1.320 7 residues pruned to eliminate duplicates Z: 6 6.277 1.907 0.899 0.293 0.800 0.600 CB 1.222 6 residues pruned to eliminate duplicates Z: 7 7.362 1.800 0.730 0.310 0.833 0.333 CB 1.431 6 residues pruned to eliminate duplicates Z: 6 7.228 1.964 0.317 0.709 0.800 0.800 CB 1.291 Z: 6 12.085 1.908 0.683 0.815 0.800 0.800 CA 1.601 6 residues pruned to eliminate duplicates Z: 6 8.703 1.992 0.811 0.674 0.800 0.800 CB 1.148 6 residues pruned to eliminate duplicates Z: 11 3.649 1.679 0.311 0.284 0.500 0.200 CB 1.337 11 residues pruned to eliminate duplicates Z: 13 5.513 1.763 0.150 0.313 0.750 0.250 CB 1.288 23 residues pruned to eliminate duplicates 6 1.365 1.145 0.241 0.368 0.800 0.600 O 0.618 ? 237 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 6 D: 6 E: 6 F: 7 G: 7 H: 6 I: 6 J: 7 K: 6 L: 11 M: 6 N: 6 O: 10 P: 9 Q: 8 R: 15 S: 9 T: 12 U: 7 V: 8 W: 8 X: 9 Y: 8 Z: 6 Z: 10 Z: 15 Z: 6 CC for partial structure against native data = 13.56 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.467, Connect. = 0.571 for dens.mod. cycle 1 = 0.300, Contrast = 0.525, Connect. = 0.583 for dens.mod. cycle 2 = 0.300, Contrast = 0.571, Connect. = 0.627 for dens.mod. cycle 3 = 0.300, Contrast = 0.572, Connect. = 0.638 for dens.mod. cycle 4 = 0.300, Contrast = 0.573, Connect. = 0.647 for dens.mod. cycle 5 = 0.300, Contrast = 0.571, Connect. = 0.652 for dens.mod. cycle 6 = 0.300, Contrast = 0.571, Connect. = 0.658 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.661 for dens.mod. cycle 8 = 0.300, Contrast = 0.568, Connect. = 0.664 for dens.mod. cycle 9 = 0.300, Contrast = 0.567, Connect. = 0.666 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2549 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 609 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 8.224 2.041 -0.069 0.530 1.000 0.714 CB 1.588 B: 6 9.193 1.953 0.095 0.825 1.000 1.000 CB 1.452 C: 6 5.184 1.985 0.552 0.298 0.600 0.400 CB 1.572 6 1.266 1.981 -0.156 0.304 0.400 0.400 CB 1.052 ? D: 10 4.237 1.831 0.124 0.383 0.667 0.222 CB 1.166 9 residues pruned to eliminate duplicates E: 7 10.209 1.960 0.346 0.830 1.000 0.833 CB 1.187 F: 6 9.743 2.128 0.367 0.681 0.800 0.600 N 1.585 G: 8 4.649 1.966 0.046 0.283 0.857 0.286 CB 1.273 H: 6 5.427 1.577 -0.058 0.820 1.000 1.000 CB 1.238 I: 7 3.194 2.039 0.120 0.288 0.500 0.333 CB 1.450 7 residues pruned to eliminate duplicates J: 9 8.283 1.958 0.137 0.401 0.875 0.500 O 1.669 7 residues pruned to eliminate duplicates K: 7 4.378 1.561 0.459 0.311 0.833 0.500 N 1.161 L: 6 8.439 1.942 0.471 0.769 0.800 0.400 N 1.301 M: 7 4.798 1.473 0.688 0.291 0.833 0.667 CB 1.196 N: 6 4.558 1.308 0.444 0.757 1.000 0.800 N 0.859 O: 7 2.595 1.451 0.548 0.247 0.833 0.667 CB 0.757 P: 8 6.605 1.847 0.270 0.333 0.857 0.571 N 1.489 Q: 6 6.765 1.388 0.786 0.725 1.000 0.800 O 0.996 R: 6 2.732 1.508 0.039 0.483 0.800 0.600 CB 0.992 S: 6 4.444 1.821 0.156 0.457 0.800 0.800 CB 1.233 T: 6 2.382 1.795 0.145 0.287 0.800 0.400 CB 0.823 U: 7 10.624 1.834 0.789 0.852 1.000 0.833 CB 0.978 V: 8 3.663 1.828 0.029 0.446 1.000 0.429 CB 0.778 15 residues pruned to eliminate duplicates W: 8 10.971 2.103 0.055 0.594 1.000 0.571 N 1.708 10 residues pruned to eliminate duplicates X: 6 5.335 1.684 0.598 0.363 0.800 0.400 O 1.284 Y: 6 2.001 1.427 0.121 0.565 0.800 0.600 CB 0.657 Z: 10 8.479 1.642 0.465 0.365 1.000 0.778 N 1.359 Z: 6 7.875 2.017 0.257 0.619 1.000 0.600 CB 1.241 Z: 7 6.944 1.703 0.396 0.419 1.000 0.333 N 1.297 Z: 9 3.468 1.622 0.077 0.365 0.750 0.500 CB 1.082 Z: 6 2.515 1.536 0.136 0.415 0.800 0.400 CB 0.880 Z: 10 7.015 1.650 0.570 0.417 0.667 0.556 CB 1.477 Z: 8 3.421 1.571 0.122 0.360 0.857 0.714 CB 0.994 Z: 6 4.296 1.206 0.964 0.748 0.800 0.600 CB 0.812 Z: 6 5.913 1.675 0.429 0.397 0.800 0.400 N 1.539 Z: 10 3.682 1.791 0.598 0.238 0.667 0.333 CB 0.872 Z: 6 4.634 1.713 0.118 0.517 0.800 0.600 CB 1.330 6 residues pruned to eliminate duplicates Z: 13 4.682 1.651 0.453 0.189 0.667 0.250 CB 1.225 Z: 6 4.478 1.404 0.311 0.494 1.000 0.400 N 1.095 Z: 9 6.303 1.564 0.290 0.600 0.875 0.750 CB 1.147 Z: 10 3.375 1.706 0.284 0.206 0.556 0.222 CB 1.310 Z: 9 4.505 1.894 0.175 0.184 0.750 0.250 CB 1.395 9 residues pruned to eliminate duplicates Z: 11 7.561 1.729 0.130 0.624 1.000 0.500 CB 1.088 Z: 8 4.036 1.859 0.079 0.418 0.714 0.571 CB 1.159 2 residues pruned to eliminate duplicates 6 1.991 1.603 0.334 0.201 0.600 0.200 O 0.991 ? Z: 6 5.642 2.039 0.163 0.629 0.800 0.800 CB 1.179 Z: 8 10.122 1.581 0.622 0.694 1.000 0.714 CB 1.249 Z: 7 2.068 1.330 0.035 0.648 0.833 0.667 CB 0.641 Z: 8 3.257 1.306 0.950 0.240 0.857 0.429 CB 0.763 Z: 9 5.719 1.676 0.497 0.371 0.750 0.375 CB 1.234 Z: 6 4.665 1.439 0.563 0.524 1.000 0.600 CB 0.906 Z: 8 4.210 1.698 0.294 0.289 0.714 0.429 N 1.285 Z: 8 12.403 1.819 0.372 0.714 1.000 0.571 CB 1.547 Z: 6 3.332 1.490 -0.092 0.621 0.800 0.600 O 1.228 Z: 8 5.127 1.530 0.308 0.413 0.857 0.571 O 1.237 Z: 7 3.615 1.532 0.492 0.386 0.667 0.500 N 1.093 Z: 6 4.089 1.820 -0.043 0.349 0.800 0.200 CB 1.545 7 residues pruned to eliminate duplicates Z: 6 5.379 1.802 0.096 0.643 1.000 0.800 CB 1.065 Z: 10 9.109 1.528 0.724 0.806 0.889 0.778 CB 0.993 Z: 7 5.631 1.613 0.332 0.470 0.833 0.833 O 1.323 Z: 6 2.467 1.280 0.353 0.290 0.800 0.600 O 1.008 Z: 8 4.990 1.142 0.628 0.780 1.000 0.429 CB 0.793 Z: 6 2.554 1.443 0.689 0.353 0.600 0.400 CB 0.916 Z: 6 2.735 1.424 -0.007 0.518 0.800 0.800 O 1.062 Z: 7 2.887 1.552 0.195 0.229 0.833 0.667 CB 1.046 Z: 8 6.941 2.025 0.159 0.448 0.714 0.429 N 1.652 8 residues pruned to eliminate duplicates 6 1.179 1.348 0.557 0.320 0.400 0.400 N 0.765 ? 6 1.812 1.432 0.211 0.505 0.800 0.400 CB 0.581 ? Z: 6 4.623 1.271 0.329 0.699 1.000 0.600 CA 1.020 4 residues pruned to eliminate duplicates Z: 7 8.527 1.928 0.325 0.456 1.000 0.667 N 1.425 6 residues pruned to eliminate duplicates Z: 8 2.785 1.549 0.578 0.243 0.571 0.286 O 1.013 Z: 6 6.132 1.656 0.659 0.549 1.000 0.600 N 0.951 Z: 7 4.224 1.551 0.574 0.382 0.667 0.667 CB 1.201 Z: 11 4.742 1.482 0.585 0.309 0.600 0.300 O 1.316 Z: 8 3.665 1.568 0.270 0.474 0.857 0.429 CB 0.833 Z: 9 5.568 1.762 0.586 0.238 0.625 0.250 N 1.527 Z: 6 2.452 1.275 0.525 0.420 0.800 0.800 N 0.767 6 1.623 1.318 0.601 0.300 0.600 0.400 CB 0.716 ? Z: 15 3.590 1.377 0.462 0.197 0.786 0.286 CB 0.870 Z: 6 3.656 1.568 0.435 0.557 0.800 0.400 CB 0.859 Z: 7 6.144 1.543 0.460 0.667 0.833 0.667 N 1.146 Z: 8 4.742 1.612 0.353 0.398 0.714 0.429 CB 1.281 6 residues pruned to eliminate duplicates Z: 6 3.224 1.575 0.022 0.550 0.800 0.600 CB 1.065 Z: 10 5.706 1.885 0.433 0.305 0.667 0.556 CB 1.312 Z: 11 6.216 1.599 0.372 0.398 0.800 0.700 CB 1.248 6 residues pruned to eliminate duplicates Z: 6 2.803 1.356 0.158 0.243 1.000 0.200 N 1.075 Z: 6 3.019 1.410 0.123 0.680 0.800 0.600 CB 0.903 Z: 6 2.420 1.533 0.279 0.346 0.600 0.200 CB 1.087 Z: 9 3.339 1.466 0.238 0.305 0.875 0.625 N 0.924 Z: 9 4.300 1.644 0.499 0.383 0.625 0.250 CB 1.117 Z: 6 3.658 1.493 0.283 0.503 0.800 0.400 CB 1.064 7 1.862 1.617 0.220 0.284 0.667 0.500 O 0.738 ? Z: 6 4.814 1.800 0.202 0.583 0.800 0.600 CB 1.148 Z: 8 4.590 1.301 0.654 0.630 0.857 0.714 O 0.832 Z: 7 2.660 1.656 -0.122 0.401 0.833 0.667 CB 0.995 7 residues pruned to eliminate duplicates Z: 6 2.538 1.702 0.097 0.154 0.800 0.200 N 1.162 Z: 8 4.520 1.483 0.501 0.357 0.714 0.429 CB 1.253 Z: 8 3.052 1.567 0.043 0.423 0.714 0.429 N 1.070 Z: 6 3.317 1.332 0.378 0.460 1.000 0.400 O 0.842 Z: 9 2.211 1.553 0.023 0.123 0.750 0.250 CB 1.053 Z: 7 5.841 1.562 0.430 0.669 0.833 0.667 N 1.096 Z: 6 2.671 1.531 0.541 0.399 0.800 0.200 CB 0.704 Z: 6 2.638 1.355 0.545 0.299 0.600 0.400 CA 1.175 Z: 6 3.701 1.555 0.576 0.288 0.800 0.200 N 1.071 8 1.464 1.666 -0.373 0.457 1.000 0.714 CB 0.553 ? Z: 12 6.384 1.789 0.282 0.497 0.818 0.273 CB 1.028 12 residues pruned to eliminate duplicates 7 1.973 1.420 1.097 0.138 0.500 0.167 N 0.848 ? Z: 11 2.747 1.676 0.616 0.200 0.600 0.300 CB 0.764 Z: 15 7.275 1.655 0.454 0.315 0.786 0.429 N 1.261 Z: 7 3.174 1.383 0.466 0.172 0.833 0.833 O 1.142 6 1.905 1.192 0.341 0.446 0.600 0.400 N 0.939 ? 7 1.963 1.291 0.212 0.400 0.667 0.500 O 0.853 ? Z: 6 7.100 1.775 0.727 0.653 0.800 0.800 CB 1.123 6 residues pruned to eliminate duplicates Z: 8 5.048 1.527 0.596 0.404 0.714 0.571 N 1.212 6 residues pruned to eliminate duplicates Z: 11 3.435 1.459 0.501 0.231 0.800 0.400 CB 0.848 Z: 7 2.223 1.307 0.254 0.337 1.000 0.333 CB 0.661 6 1.351 1.386 0.228 0.415 0.600 0.400 CB 0.647 ? Z: 9 2.232 1.306 0.237 0.175 0.625 0.500 N 1.157 Z: 7 3.113 1.568 0.471 0.292 0.667 0.500 CB 1.044 Z: 7 2.319 1.289 0.505 0.283 0.667 0.500 N 0.935 Z: 7 3.147 1.298 0.702 0.464 0.667 0.333 N 0.905 6 1.106 1.253 0.017 0.299 0.600 0.400 CB 0.809 ? Z: 6 2.263 1.282 0.825 0.262 0.800 0.400 CB 0.710 Z: 7 2.449 1.355 0.740 0.248 0.500 0.500 N 1.133 Using tripeptides from previous cycle as seeds Z: 8 2.153 1.585 0.757 0.071 0.429 0.143 N 1.193 Z: 8 4.009 1.347 0.417 0.445 0.714 0.286 O 1.175 8 residues pruned to eliminate duplicates Z: 7 3.355 1.346 0.451 0.507 0.667 0.500 N 1.045 7 residues pruned to eliminate duplicates Z: 8 5.527 1.236 0.523 0.743 1.000 0.714 O 0.893 6 residues pruned to eliminate duplicates Z: 7 6.098 1.394 0.212 0.817 1.000 0.833 O 1.119 7 residues pruned to eliminate duplicates Z: 6 4.105 1.504 0.252 0.474 1.000 0.600 O 1.000 Z: 7 5.556 1.499 -0.052 0.812 1.000 0.667 N 1.216 Z: 6 4.918 1.738 -0.019 0.677 0.800 0.600 O 1.370 7 residues pruned to eliminate duplicates Z: 7 5.855 1.440 0.871 0.696 0.667 0.500 N 1.112 Z: 7 6.689 1.542 1.146 0.671 0.667 0.333 N 1.057 7 residues pruned to eliminate duplicates Z: 7 4.215 1.485 0.970 0.610 0.833 0.833 N 0.636 7 residues pruned to eliminate duplicates Z: 8 5.882 1.558 0.792 0.389 0.857 0.571 N 1.046 8 residues pruned to eliminate duplicates Z: 7 4.141 1.553 0.219 0.443 0.833 0.667 N 1.136 Z: 7 2.801 1.119 0.410 0.495 0.833 0.667 O 0.875 Z: 9 4.537 1.232 0.561 0.541 0.875 0.250 N 0.916 Z: 6 5.403 2.011 0.042 0.488 0.800 0.800 CB 1.458 Z: 6 6.097 1.699 0.398 0.410 1.000 0.400 CB 1.262 Z: 7 2.699 1.242 -0.096 0.630 1.000 0.667 CB 0.868 7 residues pruned to eliminate duplicates Z: 11 6.422 1.640 0.542 0.461 0.700 0.100 N 1.194 6 residues pruned to eliminate duplicates Z: 8 5.608 1.719 0.313 0.609 0.714 0.571 O 1.186 10 residues pruned to eliminate duplicates Z: 9 13.705 1.996 0.345 0.837 1.000 0.750 CB 1.351 16 residues pruned to eliminate duplicates Z: 7 5.643 2.017 0.073 0.727 0.833 0.667 CB 1.041 7 residues pruned to eliminate duplicates Z: 9 10.214 2.075 0.696 0.602 0.750 0.375 CB 1.241 9 residues pruned to eliminate duplicates Z: 7 10.126 2.042 0.239 0.832 1.000 1.000 CB 1.226 7 residues pruned to eliminate duplicates Z: 8 8.274 1.807 0.615 0.558 0.857 0.286 CB 1.182 8 residues pruned to eliminate duplicates Z: 11 4.043 1.747 -0.065 0.341 0.800 0.300 O 1.164 7 residues pruned to eliminate duplicates Z: 9 6.898 1.512 0.218 0.753 1.000 0.625 CB 1.057 Z: 10 7.654 1.346 0.464 0.821 1.000 0.556 O 0.980 9 residues pruned to eliminate duplicates Z: 9 3.898 1.311 0.325 0.774 0.750 0.625 O 0.830 9 residues pruned to eliminate duplicates Z: 6 3.901 1.607 0.045 0.539 0.800 0.400 N 1.250 Z: 11 9.338 1.686 0.592 0.662 0.800 0.600 CB 1.183 Z: 8 12.890 1.937 0.824 0.773 0.857 0.429 CB 1.264 11 residues pruned to eliminate duplicates Z: 12 11.659 1.794 0.361 0.789 0.909 0.636 CB 1.229 12 residues pruned to eliminate duplicates Z: 12 14.128 1.815 0.437 0.725 1.000 0.455 CB 1.334 8 residues pruned to eliminate duplicates Z: 10 12.518 1.860 0.397 0.771 1.000 0.667 N 1.263 10 residues pruned to eliminate duplicates Z: 6 7.469 1.830 0.232 0.868 0.800 0.600 N 1.353 6 residues pruned to eliminate duplicates Z: 8 5.221 1.823 0.513 0.556 0.571 0.143 N 1.186 8 residues pruned to eliminate duplicates Z: 8 5.533 2.074 0.259 0.415 0.571 0.286 N 1.532 10 residues pruned to eliminate duplicates Z: 8 11.522 2.044 0.424 0.766 1.000 0.571 CB 1.182 14 residues pruned to eliminate duplicates Z: 8 12.974 2.000 0.777 0.810 0.857 0.714 CB 1.229 8 residues pruned to eliminate duplicates Z: 8 9.629 1.826 0.425 0.829 1.000 0.714 CB 1.052 8 residues pruned to eliminate duplicates Z: 8 6.919 2.009 0.559 0.566 0.571 0.286 CB 1.371 8 residues pruned to eliminate duplicates Z: 6 4.261 1.910 0.201 0.520 0.800 0.200 CB 1.017 6 residues pruned to eliminate duplicates Z: 8 6.406 1.792 0.478 0.464 0.714 0.286 CB 1.328 8 residues pruned to eliminate duplicates Z: 10 8.528 2.039 -0.065 0.503 0.889 0.333 CB 1.672 Z: 7 4.717 1.525 0.422 0.438 0.833 0.500 N 1.136 7 residues pruned to eliminate duplicates Z: 9 7.732 2.043 0.037 0.396 0.875 0.375 CB 1.647 9 residues pruned to eliminate duplicates Z: 12 9.786 1.892 0.445 0.455 0.909 0.364 N 1.243 18 residues pruned to eliminate duplicates Z: 9 9.934 1.720 0.683 0.753 1.000 0.375 CB 0.969 9 residues pruned to eliminate duplicates Z: 8 9.849 1.685 0.622 0.703 0.857 0.571 CB 1.321 8 residues pruned to eliminate duplicates Z: 12 4.262 1.689 0.264 0.377 0.636 0.455 CB 1.078 Z: 6 7.792 1.881 0.657 0.720 0.800 0.600 CB 1.146 Z: 8 6.549 1.629 0.646 0.672 0.857 0.286 O 0.920 6 residues pruned to eliminate duplicates Z: 6 9.624 2.245 0.480 0.556 1.000 0.400 CB 1.227 12 residues pruned to eliminate duplicates Z: 6 9.145 1.943 0.248 0.723 1.000 0.200 CB 1.379 3 residues pruned to eliminate duplicates Z: 8 5.346 1.670 -0.059 0.766 1.000 0.714 CB 1.016 Z: 9 8.760 1.782 0.103 0.694 1.000 0.750 CB 1.320 8 residues pruned to eliminate duplicates Z: 6 2.784 1.241 0.608 0.794 0.800 0.600 O 0.602 Z: 8 8.666 1.560 0.716 0.846 1.000 0.714 CB 0.909 Z: 9 10.624 1.570 0.550 0.824 1.000 0.750 CB 1.166 8 residues pruned to eliminate duplicates Z: 8 8.637 1.458 0.605 0.834 1.000 0.857 O 1.046 10 residues pruned to eliminate duplicates Z: 6 5.089 1.623 0.073 0.694 1.000 0.400 O 1.095 6 residues pruned to eliminate duplicates Z: 7 3.286 1.620 0.424 0.208 0.833 0.333 CB 0.986 7 residues pruned to eliminate duplicates Z: 8 3.284 1.871 0.085 0.150 0.714 0.286 CB 1.316 7 1.827 1.853 0.197 0.216 0.500 0.167 CB 0.939 ? Z: 6 3.130 1.474 0.687 0.656 1.000 0.800 CB 0.487 7 residues pruned to eliminate duplicates Z: 6 12.962 1.930 0.884 0.871 1.000 0.800 CB 1.163 Z: 6 11.209 1.787 1.060 0.816 0.800 0.600 CA 1.294 6 residues pruned to eliminate duplicates Z: 10 6.803 1.683 0.123 0.438 0.889 0.667 O 1.440 10 residues pruned to eliminate duplicates Z: 7 3.125 1.810 -0.142 0.590 0.833 0.833 CB 0.905 Z: 16 6.704 1.854 0.425 0.296 0.600 0.333 CB 1.372 22 residues pruned to eliminate duplicates Z: 8 6.639 1.713 0.319 0.579 0.857 0.714 N 1.201 Z: 12 9.608 1.653 0.517 0.589 0.909 0.545 CB 1.167 8 residues pruned to eliminate duplicates Z: 6 5.736 1.710 0.291 0.623 0.800 0.600 O 1.294 6 residues pruned to eliminate duplicates Z: 8 3.450 1.565 0.238 0.433 0.714 0.571 CB 1.010 8 residues pruned to eliminate duplicates Z: 12 4.566 1.598 0.407 0.259 0.727 0.273 N 1.109 12 residues pruned to eliminate duplicates Z: 7 5.766 1.399 0.891 0.673 0.833 0.667 N 0.910 200 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 10 D: 8 E: 8 F: 10 G: 9 H: 8 I: 6 J: 7 K: 6 L: 10 M: 10 N: 12 O: 8 P: 12 Q: 6 R: 7 S: 6 T: 12 U: 12 V: 9 W: 8 CC for partial structure against native data = 13.85 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.454, Connect. = 0.568 for dens.mod. cycle 1 = 0.300, Contrast = 0.517, Connect. = 0.593 for dens.mod. cycle 2 = 0.300, Contrast = 0.566, Connect. = 0.634 for dens.mod. cycle 3 = 0.300, Contrast = 0.567, Connect. = 0.644 for dens.mod. cycle 4 = 0.300, Contrast = 0.568, Connect. = 0.651 for dens.mod. cycle 5 = 0.300, Contrast = 0.568, Connect. = 0.656 for dens.mod. cycle 6 = 0.300, Contrast = 0.567, Connect. = 0.661 for dens.mod. cycle 7 = 0.300, Contrast = 0.567, Connect. = 0.663 for dens.mod. cycle 8 = 0.300, Contrast = 0.566, Connect. = 0.666 for dens.mod. cycle 9 = 0.300, Contrast = 0.565, Connect. = 0.668 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2572 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 621 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 5.641 1.643 0.358 0.365 1.000 0.222 CB 0.974 B: 11 3.983 1.727 0.047 0.316 0.700 0.500 CB 1.219 C: 8 6.815 1.992 0.060 0.526 0.857 0.429 CB 1.386 D: 10 8.736 1.857 0.259 0.393 0.889 0.444 CB 1.570 19 residues pruned to eliminate duplicates E: 7 6.313 1.951 0.261 0.427 0.667 0.333 CB 1.694 F: 8 6.405 1.694 0.651 0.385 0.857 0.286 CB 1.141 G: 6 5.604 2.090 0.427 0.784 1.000 0.600 CB 0.655 H: 6 10.075 2.214 0.260 0.660 1.000 0.600 CB 1.392 I: 6 3.311 1.825 0.156 0.592 0.600 0.400 CB 1.071 J: 6 3.419 1.836 0.200 0.490 0.800 0.400 CB 0.877 K: 12 4.796 1.727 0.055 0.277 0.909 0.545 CB 1.123 L: 12 7.429 1.751 0.397 0.204 0.909 0.182 CB 1.430 11 residues pruned to eliminate duplicates M: 11 6.472 1.727 0.021 0.561 0.800 0.600 CB 1.368 N: 7 2.605 1.497 0.214 0.245 0.667 0.333 CB 1.179 7 residues pruned to eliminate duplicates O: 10 10.829 1.838 0.361 0.554 0.889 0.556 CB 1.540 11 residues pruned to eliminate duplicates P: 9 3.606 1.637 0.084 0.574 0.625 0.500 CB 1.071 Q: 6 4.196 1.808 0.156 0.436 1.000 0.600 CB 0.959 R: 6 3.077 1.506 0.271 0.299 1.000 0.400 O 0.899 6 residues pruned to eliminate duplicates S: 9 2.565 1.547 0.398 0.385 0.625 0.500 CB 0.758 6 1.776 1.645 -0.210 0.288 1.000 0.400 CB 0.775 ? T: 9 6.203 1.666 0.426 0.412 0.875 0.500 CB 1.157 U: 7 4.936 1.621 0.933 0.805 0.833 0.500 CB 0.592 V: 8 13.349 1.997 0.334 0.662 1.000 0.571 CB 1.629 W: 6 3.611 1.572 0.392 0.495 0.800 0.800 CB 0.927 6 1.957 1.445 0.292 0.291 0.800 0.600 N 0.741 ? X: 10 3.618 1.647 -0.108 0.263 0.778 0.444 CB 1.385 Y: 10 11.357 2.048 0.236 0.734 1.000 0.667 CB 1.211 Z: 10 6.629 1.809 0.395 0.360 0.778 0.556 CB 1.310 11 residues pruned to eliminate duplicates Z: 8 3.987 1.702 0.226 0.569 0.714 0.429 N 0.946 Z: 6 6.876 1.669 0.446 0.689 1.000 0.800 CB 1.071 Z: 6 4.388 1.563 1.017 0.457 0.800 0.600 CB 0.813 Z: 7 5.379 1.709 0.272 0.518 0.833 0.500 CB 1.191 Z: 9 6.027 1.553 0.415 0.499 0.875 0.500 CB 1.109 7 residues pruned to eliminate duplicates Z: 8 6.327 1.469 0.158 0.831 0.857 0.714 O 1.232 Z: 6 3.328 1.598 -0.029 0.675 1.000 0.600 CB 0.816 Z: 6 2.616 1.166 0.230 0.603 0.800 0.400 O 0.924 Z: 6 3.616 1.321 0.658 0.590 0.800 0.600 N 0.847 Z: 6 4.430 1.536 1.092 0.553 0.600 0.400 CB 0.976 6 1.805 1.603 -0.033 0.722 0.800 0.600 CB 0.533 ? Z: 6 4.097 1.553 1.035 0.357 0.800 0.400 N 0.846 Z: 9 6.759 1.938 0.096 0.604 0.750 0.500 CB 1.359 9 residues pruned to eliminate duplicates Z: 7 4.622 1.545 0.531 0.352 0.833 0.667 CB 1.124 Z: 11 6.199 1.834 0.090 0.513 0.900 0.500 CB 1.075 Z: 6 2.244 1.885 0.208 0.495 0.600 0.600 CB 0.738 Z: 6 3.373 1.523 0.513 0.301 1.000 0.600 CB 0.817 Z: 6 8.636 1.960 0.079 0.634 1.000 0.800 CB 1.610 7 residues pruned to eliminate duplicates Z: 7 2.587 1.643 0.418 0.375 0.500 0.500 CB 1.036 Z: 7 4.413 1.409 0.754 0.407 0.833 0.500 O 0.965 Z: 11 5.333 1.771 0.371 0.467 0.700 0.500 CB 1.026 11 residues pruned to eliminate duplicates Z: 6 2.785 1.506 0.731 0.472 0.600 0.400 CB 0.820 Z: 7 3.163 1.326 0.299 0.691 0.833 0.667 CA 0.755 Z: 7 5.800 1.956 -0.013 0.610 0.833 0.833 CB 1.327 5 residues pruned to eliminate duplicates Z: 7 4.178 1.427 0.312 0.399 0.833 0.500 N 1.216 Z: 6 2.887 1.691 0.580 0.433 0.800 0.600 CB 0.647 Z: 10 4.794 1.587 0.418 0.395 0.778 0.556 CB 1.020 Z: 8 16.322 1.941 0.505 0.808 1.000 0.571 CB 1.615 6 1.608 1.429 0.317 0.309 0.600 0.400 CB 0.787 ? Z: 8 9.731 1.962 0.053 0.833 1.000 1.000 CB 1.336 8 residues pruned to eliminate duplicates Z: 6 3.476 1.958 0.285 0.151 0.600 0.400 O 1.582 Z: 8 2.163 1.543 0.335 0.211 0.571 0.571 N 0.977 Z: 7 8.137 1.421 0.861 0.831 0.833 0.500 CB 1.132 Z: 6 14.220 1.979 0.824 0.787 1.000 0.600 N 1.369 Z: 9 6.338 1.773 0.351 0.439 0.750 0.625 CB 1.329 Z: 8 2.577 1.658 -0.201 0.305 0.857 0.571 CB 1.065 8 residues pruned to eliminate duplicates Z: 6 2.551 1.845 -0.106 0.349 0.800 0.400 CB 1.018 Z: 6 4.863 1.942 0.806 0.406 0.600 0.600 N 1.141 6 residues pruned to eliminate duplicates Z: 6 3.008 1.508 0.591 0.286 0.800 0.600 CB 0.891 6 1.862 1.434 0.250 0.363 0.600 0.600 CB 0.897 ? Z: 6 3.806 1.353 1.086 0.307 0.800 0.600 N 0.933 Z: 7 6.650 1.390 0.439 0.836 1.000 0.833 O 1.016 Z: 7 3.828 1.810 0.826 0.386 0.667 0.500 CB 0.801 Z: 6 5.567 1.552 0.875 0.486 0.800 0.600 O 1.084 Z: 12 4.872 1.801 0.189 0.419 0.636 0.273 CB 1.172 8 residues pruned to eliminate duplicates Z: 8 6.970 1.697 0.530 0.570 0.714 0.714 CB 1.327 Z: 6 6.852 1.604 0.253 0.720 1.000 0.800 CB 1.249 Z: 6 2.811 1.423 0.427 0.598 0.600 0.600 N 0.940 Z: 6 2.065 1.195 0.404 0.756 1.000 0.800 CB 0.438 Z: 7 3.647 1.410 0.324 0.422 0.833 0.667 CB 1.038 Z: 7 2.543 1.562 0.338 0.248 0.667 0.500 CB 0.997 Z: 9 6.083 1.723 0.291 0.475 0.750 0.375 CB 1.322 6 1.420 1.630 0.041 0.127 0.600 0.400 CB 0.995 ? Z: 6 2.403 1.064 0.392 0.750 1.000 0.400 CB 0.580 Z: 8 2.847 1.568 -0.005 0.375 0.714 0.429 CB 1.104 Z: 10 3.630 1.472 0.262 0.277 0.778 0.667 CB 1.078 Z: 14 8.214 1.842 0.477 0.498 0.769 0.385 CB 1.091 Z: 15 4.773 1.513 0.651 0.344 0.714 0.500 CB 0.847 Z: 8 3.524 1.672 0.518 0.258 0.571 0.286 CB 1.212 7 residues pruned to eliminate duplicates Z: 6 3.407 1.887 0.040 0.464 0.800 0.400 CB 1.007 Z: 10 3.770 1.476 0.403 0.367 0.667 0.333 O 1.050 Z: 7 2.684 1.584 0.237 0.188 0.667 0.500 N 1.220 7 1.720 1.373 0.727 0.258 0.667 0.500 CB 0.586 ? Z: 8 3.423 1.658 0.457 0.227 0.571 0.286 CB 1.289 Z: 10 6.076 1.695 0.380 0.411 0.778 0.556 O 1.222 Z: 10 3.869 1.472 0.802 0.290 0.667 0.222 N 0.923 Z: 8 4.424 1.877 -0.002 0.461 0.857 0.714 CB 1.084 Z: 8 6.058 1.112 0.858 0.839 1.000 0.857 N 0.828 Z: 7 4.983 1.805 0.378 0.456 0.667 0.167 CB 1.283 Z: 10 3.636 1.530 0.113 0.279 0.667 0.556 CB 1.370 6 1.764 1.445 0.065 0.262 0.600 0.400 CB 1.121 ? Z: 7 3.780 1.861 0.303 0.242 0.667 0.333 CB 1.287 Z: 7 7.985 1.839 0.287 0.533 1.000 0.500 CB 1.333 7 residues pruned to eliminate duplicates Z: 7 4.243 1.968 0.370 0.566 0.833 0.500 CB 0.724 7 residues pruned to eliminate duplicates Z: 12 4.903 1.782 0.361 0.252 0.636 0.636 CB 1.274 Z: 7 4.094 1.694 0.777 0.423 0.500 0.500 N 1.203 Z: 9 5.239 1.780 0.146 0.439 0.875 0.500 CB 1.106 4 residues pruned to eliminate duplicates Z: 6 4.608 1.662 0.327 0.322 0.800 0.200 CA 1.421 Z: 7 5.552 1.500 0.892 0.448 0.667 0.167 CB 1.263 Z: 9 3.699 1.452 0.655 0.263 0.625 0.375 N 1.141 Z: 8 4.068 1.522 0.427 0.386 0.857 0.429 N 0.932 7 residues pruned to eliminate duplicates Z: 6 2.469 1.695 0.683 0.100 0.600 0.200 CB 1.075 Z: 8 3.997 1.525 0.694 0.240 0.714 0.429 O 1.107 Z: 8 2.415 1.166 0.538 0.441 0.857 0.286 CB 0.631 Z: 8 6.421 1.730 0.066 0.766 0.857 0.571 O 1.213 Z: 7 2.297 1.374 0.144 0.338 0.667 0.500 N 1.068 8 1.730 1.438 0.430 0.214 0.571 0.429 CB 0.779 ? Z: 6 3.424 1.455 0.475 0.454 0.800 0.800 CB 0.936 Z: 7 2.883 1.244 0.379 0.377 0.833 0.667 CB 0.939 6 1.859 1.806 0.583 0.126 0.600 0.400 CB 0.774 ? Z: 6 4.144 1.743 0.384 0.541 0.600 0.600 CB 1.230 Z: 7 3.776 1.158 0.598 0.506 0.833 0.667 N 0.994 Z: 7 2.365 1.515 0.061 0.186 0.667 0.500 CB 1.314 Z: 9 3.692 1.309 0.432 0.381 0.750 0.375 CB 1.054 Z: 11 2.774 1.468 0.199 0.419 0.700 0.400 CB 0.775 Z: 7 2.555 1.180 0.349 0.495 1.000 0.333 N 0.658 Z: 6 3.230 1.658 0.349 0.481 0.600 0.400 CB 1.097 Z: 6 6.728 1.593 0.587 0.732 0.800 0.800 N 1.207 7 residues pruned to eliminate duplicates 6 1.301 1.229 -0.049 0.288 0.800 0.200 O 0.790 ? Using tripeptides from previous cycle as seeds Z: 8 5.065 1.867 0.320 0.399 0.714 0.571 N 1.209 Z: 8 6.942 1.977 0.250 0.462 0.857 0.429 CB 1.288 16 residues pruned to eliminate duplicates Z: 8 5.458 1.705 0.234 0.395 0.857 0.286 CB 1.278 Z: 13 6.691 1.580 0.445 0.289 0.833 0.417 N 1.286 11 residues pruned to eliminate duplicates Z: 12 6.001 1.772 0.283 0.313 0.727 0.364 CB 1.347 12 residues pruned to eliminate duplicates Z: 12 6.833 1.793 0.250 0.351 0.818 0.545 CB 1.319 22 residues pruned to eliminate duplicates Z: 6 12.581 2.183 0.336 0.646 1.000 0.600 CB 1.682 Z: 6 9.391 2.158 0.064 0.599 1.000 0.800 N 1.664 6 residues pruned to eliminate duplicates Z: 6 8.952 2.245 0.026 0.632 1.000 0.800 CB 1.535 6 residues pruned to eliminate duplicates Z: 7 7.612 1.860 0.733 0.423 0.667 0.500 CB 1.567 Z: 6 4.909 1.669 0.331 0.386 0.800 0.600 N 1.394 Z: 11 5.740 1.765 0.216 0.320 0.700 0.400 N 1.474 28 residues pruned to eliminate duplicates Z: 7 2.929 1.406 0.363 0.404 0.833 0.500 CB 0.828 7 residues pruned to eliminate duplicates Z: 9 7.613 1.905 0.273 0.495 0.875 0.625 CB 1.274 9 residues pruned to eliminate duplicates Z: 6 4.512 1.468 0.430 0.678 0.800 0.400 CB 1.020 Z: 10 5.092 1.538 0.344 0.569 0.667 0.222 N 1.152 6 residues pruned to eliminate duplicates Z: 9 10.843 1.502 0.515 0.823 1.000 0.750 CB 1.274 10 residues pruned to eliminate duplicates Z: 9 5.803 1.412 0.304 0.662 1.000 0.625 N 0.959 9 residues pruned to eliminate duplicates Z: 9 5.436 1.502 0.336 0.541 0.875 0.250 CB 1.051 9 residues pruned to eliminate duplicates Z: 8 3.594 1.535 0.427 0.430 0.714 0.286 CB 0.933 Z: 7 5.792 1.466 0.158 0.860 1.000 1.000 O 1.024 Z: 7 5.351 1.637 -0.004 0.797 1.000 0.833 CB 1.033 7 residues pruned to eliminate duplicates Z: 6 4.057 1.312 0.630 0.728 0.800 0.600 CB 0.864 5 residues pruned to eliminate duplicates Z: 9 9.904 1.565 0.424 0.775 1.000 0.625 CB 1.233 8 residues pruned to eliminate duplicates Z: 6 8.209 1.450 0.974 0.706 1.000 0.600 CB 1.063 6 residues pruned to eliminate duplicates Z: 6 3.307 1.924 -0.182 0.278 0.800 0.200 CB 1.510 6 residues pruned to eliminate duplicates Z: 6 4.519 1.614 0.331 0.449 1.000 0.800 O 0.991 5 residues pruned to eliminate duplicates Z: 7 5.381 1.603 0.405 0.449 0.833 0.833 N 1.233 Z: 9 2.950 1.554 0.295 0.401 0.625 0.625 N 0.920 9 residues pruned to eliminate duplicates Z: 9 4.214 1.573 0.520 0.393 0.625 0.500 CB 1.117 9 residues pruned to eliminate duplicates Z: 6 2.051 1.640 0.138 0.365 0.600 0.600 CB 0.947 6 residues pruned to eliminate duplicates Z: 6 6.253 2.004 0.281 0.436 0.800 0.600 CB 1.455 Z: 6 5.499 2.048 0.113 0.481 0.800 0.800 CB 1.374 6 residues pruned to eliminate duplicates Z: 11 7.260 1.780 0.353 0.447 0.800 0.600 CB 1.258 11 residues pruned to eliminate duplicates Z: 7 15.439 2.124 0.397 0.848 1.000 0.833 CB 1.576 7 residues pruned to eliminate duplicates Z: 10 12.143 2.100 0.300 0.719 0.889 0.667 CB 1.368 10 residues pruned to eliminate duplicates Z: 8 12.465 2.175 0.732 0.740 0.857 0.571 CB 1.177 7 residues pruned to eliminate duplicates Z: 8 7.085 1.940 0.335 0.731 0.857 0.571 CB 0.980 8 residues pruned to eliminate duplicates Z: 10 8.748 1.868 0.487 0.605 1.000 0.222 CB 0.950 10 residues pruned to eliminate duplicates Z: 10 7.032 1.975 0.616 0.544 0.778 0.333 CB 0.905 10 residues pruned to eliminate duplicates Z: 6 6.761 2.191 0.721 0.587 0.800 0.200 CB 0.922 6 residues pruned to eliminate duplicates Z: 9 3.600 1.699 0.056 0.334 0.625 0.250 N 1.362 Z: 6 5.225 1.544 0.158 0.710 1.000 0.400 O 1.081 5 residues pruned to eliminate duplicates Z: 8 11.255 1.852 0.255 0.789 1.000 0.571 O 1.420 9 residues pruned to eliminate duplicates Z: 10 5.398 1.614 0.308 0.664 0.778 0.333 CB 0.942 10 residues pruned to eliminate duplicates Z: 8 10.321 1.828 0.263 0.816 1.000 0.429 O 1.284 8 residues pruned to eliminate duplicates Z: 9 7.771 1.741 0.354 0.507 1.000 0.625 CB 1.158 9 residues pruned to eliminate duplicates Z: 14 14.459 1.894 0.555 0.550 0.846 0.385 CB 1.531 15 residues pruned to eliminate duplicates Z: 6 5.380 1.448 0.443 0.744 0.800 0.600 O 1.157 6 residues pruned to eliminate duplicates Z: 10 4.935 1.727 0.601 0.206 0.667 0.222 CB 1.263 6 residues pruned to eliminate duplicates Z: 9 6.861 1.769 0.683 0.631 0.625 0.250 O 1.153 9 residues pruned to eliminate duplicates Z: 10 6.034 1.886 0.672 0.346 0.667 0.111 CB 1.131 9 residues pruned to eliminate duplicates Z: 11 14.250 1.860 0.536 0.756 0.900 0.600 O 1.395 11 residues pruned to eliminate duplicates Z: 12 10.586 1.666 0.443 0.754 0.818 0.455 O 1.294 12 residues pruned to eliminate duplicates Z: 11 10.270 1.686 0.351 0.759 0.900 0.700 N 1.258 21 residues pruned to eliminate duplicates Z: 8 10.580 1.692 0.259 0.881 1.000 0.571 O 1.359 8 residues pruned to eliminate duplicates Z: 11 8.024 1.950 0.499 0.732 0.600 0.300 N 1.175 11 residues pruned to eliminate duplicates Z: 9 5.966 1.906 0.500 0.240 0.750 0.375 N 1.330 16 residues pruned to eliminate duplicates Z: 9 4.609 1.891 0.377 0.312 0.625 0.125 CB 1.233 9 residues pruned to eliminate duplicates Z: 8 2.710 1.853 0.245 0.497 0.429 0.000 N 1.039 Z: 8 12.349 2.062 0.399 0.832 0.857 0.429 CB 1.417 22 residues pruned to eliminate duplicates Z: 8 13.400 2.034 0.504 0.807 0.857 0.571 CB 1.478 16 residues pruned to eliminate duplicates Z: 8 11.399 2.162 0.174 0.698 0.857 0.571 CB 1.653 8 residues pruned to eliminate duplicates Z: 8 9.052 2.131 0.111 0.597 0.857 0.429 CB 1.536 8 residues pruned to eliminate duplicates Z: 13 9.651 1.828 0.368 0.563 0.833 0.417 CB 1.257 9 residues pruned to eliminate duplicates Z: 10 12.203 1.985 0.412 0.621 0.889 0.667 CB 1.456 13 residues pruned to eliminate duplicates Z: 10 15.178 1.851 0.768 0.621 0.889 0.667 N 1.552 9 residues pruned to eliminate duplicates Z: 9 9.471 1.851 0.480 0.761 0.875 0.625 CB 1.108 9 residues pruned to eliminate duplicates Z: 9 10.025 2.128 0.204 0.571 0.875 0.625 CB 1.476 9 residues pruned to eliminate duplicates Z: 8 12.916 1.927 0.581 0.731 1.000 0.429 CB 1.302 9 residues pruned to eliminate duplicates Z: 11 13.203 1.894 0.785 0.772 0.800 0.500 CB 1.214 10 residues pruned to eliminate duplicates Z: 7 5.955 1.296 0.987 0.749 0.833 0.667 N 0.907 Z: 8 9.406 1.499 0.700 0.796 1.000 0.571 O 1.077 6 residues pruned to eliminate duplicates Z: 10 6.463 1.593 0.200 0.646 0.889 0.778 CB 1.107 Z: 8 10.481 1.747 0.307 0.767 1.000 0.429 N 1.370 10 residues pruned to eliminate duplicates Z: 9 6.165 1.671 0.280 0.657 0.750 0.375 N 1.174 7 residues pruned to eliminate duplicates Z: 7 7.405 1.780 0.265 0.846 1.000 0.833 O 0.997 9 residues pruned to eliminate duplicates Z: 7 8.296 1.788 0.391 0.698 0.833 0.500 CB 1.364 7 residues pruned to eliminate duplicates Z: 8 5.558 1.846 0.582 0.490 0.714 0.714 CB 1.018 8 residues pruned to eliminate duplicates Z: 7 9.828 1.877 0.555 0.633 0.833 0.667 N 1.456 7 residues pruned to eliminate duplicates Z: 9 10.115 1.753 0.729 0.432 1.000 0.625 CB 1.265 9 residues pruned to eliminate duplicates Z: 7 14.556 1.906 0.817 0.882 1.000 0.833 CB 1.242 6 residues pruned to eliminate duplicates Z: 6 2.590 1.317 0.545 0.359 0.800 0.600 N 0.829 Z: 24 10.243 1.923 0.350 0.414 0.783 0.348 CB 1.150 31 residues pruned to eliminate duplicates Z: 6 3.005 1.455 0.451 0.475 0.600 0.200 O 1.088 Z: 9 7.417 1.572 0.304 0.590 1.000 0.750 N 1.174 6 residues pruned to eliminate duplicates Z: 12 7.740 1.628 0.340 0.530 0.818 0.818 CB 1.269 8 residues pruned to eliminate duplicates Z: 6 7.704 1.792 0.515 0.783 0.800 0.800 CB 1.236 7 residues pruned to eliminate duplicates Z: 7 9.146 1.816 0.318 0.707 1.000 0.500 CB 1.293 6 residues pruned to eliminate duplicates Z: 7 8.375 1.774 0.269 0.705 1.000 0.667 CB 1.260 7 residues pruned to eliminate duplicates Z: 11 6.092 1.727 0.712 0.377 0.800 0.300 CB 0.928 11 residues pruned to eliminate duplicates Z: 10 4.424 1.651 0.525 0.389 0.667 0.111 N 0.989 10 residues pruned to eliminate duplicates Z: 6 7.173 1.597 0.617 0.455 1.000 0.600 O 1.301 211 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 7 E: 7 F: 6 G: 13 H: 6 I: 7 J: 8 K: 9 L: 9 M: 7 N: 11 O: 9 P: 13 Q: 8 R: 11 S: 9 T: 8 U: 14 V: 13 W: 6 X: 10 CC for partial structure against native data = 12.50 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.417, Connect. = 0.566 for dens.mod. cycle 1 = 0.300, Contrast = 0.482, Connect. = 0.593 for dens.mod. cycle 2 = 0.300, Contrast = 0.538, Connect. = 0.634 for dens.mod. cycle 3 = 0.300, Contrast = 0.547, Connect. = 0.645 for dens.mod. cycle 4 = 0.300, Contrast = 0.553, Connect. = 0.653 for dens.mod. cycle 5 = 0.300, Contrast = 0.556, Connect. = 0.658 for dens.mod. cycle 6 = 0.300, Contrast = 0.559, Connect. = 0.662 for dens.mod. cycle 7 = 0.300, Contrast = 0.561, Connect. = 0.666 for dens.mod. cycle 8 = 0.300, Contrast = 0.562, Connect. = 0.668 for dens.mod. cycle 9 = 0.300, Contrast = 0.564, Connect. = 0.670 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2507 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 609 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 3.557 2.040 0.232 0.302 0.714 0.286 CB 0.934 B: 7 5.693 1.740 0.556 0.395 0.667 0.500 O 1.439 C: 6 3.909 1.450 0.653 0.426 0.800 0.600 N 0.984 D: 6 2.216 1.819 0.204 0.335 0.600 0.400 CB 0.904 E: 6 10.453 2.262 0.002 0.620 1.000 0.800 CB 1.842 F: 9 6.667 1.894 0.372 0.667 0.625 0.625 CB 1.244 4 residues pruned to eliminate duplicates G: 9 3.436 1.822 0.069 0.230 0.750 0.500 CB 1.140 H: 12 7.318 1.761 0.329 0.403 0.727 0.455 N 1.435 I: 10 4.142 1.797 0.349 0.266 0.667 0.444 CB 1.116 10 residues pruned to eliminate duplicates J: 7 10.767 1.820 0.652 0.734 0.833 0.667 CB 1.421 K: 11 9.962 1.918 0.079 0.753 1.000 0.700 CB 1.216 11 residues pruned to eliminate duplicates L: 7 12.658 2.113 0.309 0.797 1.000 0.667 CB 1.440 M: 6 4.984 1.798 0.192 0.572 0.800 0.400 O 1.213 N: 10 9.875 2.091 0.353 0.711 0.778 0.667 CB 1.235 O: 7 5.478 1.844 0.248 0.390 0.833 0.667 CB 1.311 P: 9 5.459 1.583 0.199 0.546 1.000 0.750 CB 0.972 Q: 7 5.895 2.086 0.229 0.392 0.667 0.333 O 1.579 R: 8 7.785 1.696 0.613 0.755 0.714 0.571 N 1.199 S: 11 8.492 1.908 0.326 0.440 0.800 0.500 CB 1.411 T: 7 4.711 1.808 0.250 0.245 0.833 0.333 CB 1.371 U: 7 5.916 1.776 0.413 0.228 0.833 0.500 O 1.585 7 residues pruned to eliminate duplicates V: 6 8.735 1.961 0.173 0.821 1.000 0.800 CB 1.286 W: 10 7.744 1.933 0.209 0.491 0.778 0.444 CB 1.432 11 residues pruned to eliminate duplicates X: 6 5.838 1.527 0.785 0.817 0.800 0.600 N 0.909 Y: 10 8.414 1.997 0.117 0.671 0.889 0.556 CB 1.208 10 residues pruned to eliminate duplicates Z: 11 3.917 1.837 -0.210 0.342 0.800 0.500 CB 1.268 11 residues pruned to eliminate duplicates Z: 6 4.340 1.547 0.625 0.472 0.800 0.400 CB 0.993 Z: 8 14.177 1.736 0.511 0.864 1.000 0.714 N 1.498 Z: 7 9.569 1.782 0.129 0.784 1.000 0.667 CB 1.512 7 residues pruned to eliminate duplicates Z: 7 8.836 1.933 0.651 0.365 1.000 0.333 N 1.307 Z: 11 6.021 1.808 0.407 0.362 0.700 0.400 CB 1.241 Z: 12 4.940 1.550 0.530 0.336 0.545 0.182 N 1.378 Z: 10 11.491 1.899 0.385 0.722 0.889 0.444 CB 1.340 10 residues pruned to eliminate duplicates Z: 14 7.008 1.700 0.393 0.396 0.769 0.462 O 1.190 Z: 9 6.818 1.902 0.052 0.718 0.875 0.375 N 1.131 Z: 6 3.790 1.582 0.575 0.440 0.600 0.400 N 1.207 Z: 6 2.777 1.608 0.041 0.502 0.800 0.600 CB 0.926 Z: 7 3.241 1.503 -0.026 0.679 0.833 0.667 CB 0.920 Z: 8 3.603 1.983 0.348 0.197 0.571 0.143 CB 1.281 8 residues pruned to eliminate duplicates Z: 9 9.039 1.876 0.306 0.836 1.000 0.750 CB 0.977 8 residues pruned to eliminate duplicates Z: 12 4.152 1.461 0.359 0.409 0.727 0.182 CB 0.954 Z: 8 7.972 1.970 0.011 0.796 1.000 0.714 CB 1.167 Z: 6 6.419 1.879 0.448 0.560 0.600 0.400 CB 1.658 Z: 6 4.853 1.407 0.746 0.438 0.800 0.200 N 1.177 Z: 9 7.567 1.998 0.226 0.684 0.750 0.625 CB 1.229 8 residues pruned to eliminate duplicates Z: 6 5.546 1.812 0.301 0.756 1.000 0.600 CB 0.838 6 residues pruned to eliminate duplicates Z: 9 5.873 1.645 0.429 0.309 0.875 0.375 N 1.248 Z: 7 11.494 1.901 0.467 0.803 1.000 0.500 CB 1.292 Z: 7 4.962 1.908 0.301 0.367 0.667 0.500 CB 1.412 Z: 11 8.889 1.995 0.222 0.411 0.800 0.300 CB 1.582 Z: 6 2.683 1.836 -0.011 0.494 0.600 0.600 CB 1.109 Z: 9 6.502 1.986 0.552 0.396 0.875 0.250 CB 0.951 22 residues pruned to eliminate duplicates Z: 8 3.485 1.796 0.004 0.350 0.714 0.429 CB 1.203 Z: 6 8.552 2.110 0.234 0.778 0.800 0.600 CB 1.436 6 residues pruned to eliminate duplicates Z: 9 4.904 1.563 0.756 0.311 0.750 0.375 N 1.039 9 residues pruned to eliminate duplicates Z: 6 10.650 2.092 0.119 0.772 1.000 0.600 CB 1.600 6 residues pruned to eliminate duplicates Z: 7 2.176 1.385 0.203 0.362 0.833 0.500 N 0.743 Z: 9 10.189 1.733 0.423 0.716 0.875 0.625 O 1.372 9 residues pruned to eliminate duplicates Z: 6 6.857 1.704 0.595 0.659 1.000 0.800 O 0.974 Z: 9 5.418 1.797 0.406 0.380 0.750 0.625 CB 1.148 9 residues pruned to eliminate duplicates Z: 8 2.820 1.676 0.060 0.311 0.714 0.286 CB 1.035 5 residues pruned to eliminate duplicates Z: 8 4.425 1.770 0.195 0.536 0.857 0.429 CB 0.890 Z: 11 5.317 1.603 0.556 0.389 0.700 0.500 N 1.083 Z: 8 3.916 1.755 -0.058 0.807 0.857 0.857 CB 0.799 Z: 7 3.940 1.724 0.511 0.381 0.833 0.667 CB 0.841 6 1.357 1.611 0.213 0.300 0.600 0.400 CB 0.648 ? Z: 6 2.260 1.784 0.235 0.342 0.400 0.400 CB 1.362 Z: 6 7.113 1.809 0.179 0.741 0.800 0.600 CB 1.502 6 residues pruned to eliminate duplicates Z: 6 3.140 1.499 0.327 0.385 0.800 0.400 N 0.997 Z: 6 6.565 1.395 0.406 0.772 1.000 0.400 N 1.176 Z: 11 5.784 1.612 0.337 0.450 0.900 0.500 CB 0.992 11 residues pruned to eliminate duplicates Z: 10 6.578 1.793 0.433 0.371 0.667 0.556 CB 1.471 Z: 6 3.895 1.805 0.143 0.529 0.800 0.600 CB 1.025 Z: 7 3.943 1.617 0.252 0.293 1.000 0.500 O 1.002 Z: 8 7.926 1.772 0.029 0.775 1.000 0.857 O 1.289 Z: 7 4.773 1.637 0.226 0.418 1.000 0.333 N 1.057 Z: 6 7.635 2.106 -0.120 0.801 1.000 0.600 CB 1.416 6 1.933 1.581 -0.026 0.299 0.800 0.600 CB 0.878 ? Z: 7 2.742 1.722 0.108 0.244 0.667 0.333 CB 1.183 Z: 12 5.611 1.690 0.427 0.263 0.818 0.455 CB 1.124 Z: 8 9.694 1.765 0.224 0.844 1.000 0.714 CB 1.262 Z: 7 2.388 1.489 0.217 0.114 0.833 0.500 N 1.052 Z: 9 3.832 1.815 0.039 0.287 0.750 0.625 CB 1.218 Z: 6 3.044 1.381 0.174 0.569 0.800 0.600 N 0.981 7 1.601 1.119 0.375 0.208 0.667 0.333 N 0.901 ? Z: 8 2.701 1.614 0.467 0.270 0.714 0.571 O 0.783 Z: 6 2.081 1.535 0.367 0.298 0.600 0.400 CB 0.926 Z: 8 3.495 1.709 0.126 0.346 0.714 0.429 CB 1.136 6 residues pruned to eliminate duplicates Z: 8 11.245 2.057 0.213 0.815 1.000 0.714 CB 1.295 8 residues pruned to eliminate duplicates 7 1.818 1.321 0.257 0.248 0.667 0.333 N 0.896 ? Z: 7 3.490 1.436 0.644 0.325 0.667 0.333 C 1.097 Z: 6 4.368 1.780 0.625 0.299 0.600 0.200 O 1.408 Z: 7 3.487 1.483 0.876 0.203 0.833 0.333 CB 0.873 Z: 6 2.172 1.891 -0.281 0.388 0.800 0.600 CB 1.006 6 residues pruned to eliminate duplicates Z: 6 3.665 1.358 0.411 0.776 0.800 0.400 CB 0.837 Z: 8 6.244 1.759 0.198 0.380 0.857 0.286 O 1.484 8 residues pruned to eliminate duplicates Z: 7 4.372 1.784 0.812 0.276 0.667 0.500 N 1.067 Z: 7 5.175 2.078 0.098 0.424 1.000 0.500 CB 1.002 Z: 6 8.899 1.792 0.371 0.852 1.000 1.000 O 1.199 Z: 9 5.151 1.504 0.346 0.771 0.750 0.500 CB 0.944 Z: 8 2.448 1.812 0.143 0.223 0.429 0.286 O 1.442 Z: 6 2.108 1.560 0.478 0.466 0.600 0.600 CB 0.706 6 1.725 1.551 0.103 0.307 0.800 0.600 CB 0.699 ? Z: 8 3.312 1.703 0.308 0.396 0.714 0.429 CB 0.878 Z: 6 4.400 1.631 0.784 0.297 0.600 0.600 N 1.416 Z: 11 6.944 1.353 0.334 0.741 1.000 0.800 CB 0.980 Z: 9 4.163 1.647 0.310 0.425 0.750 0.375 CB 0.984 9 residues pruned to eliminate duplicates Z: 12 7.371 1.773 0.705 0.321 0.636 0.545 O 1.407 10 residues pruned to eliminate duplicates Z: 9 2.770 1.592 0.793 0.285 0.500 0.250 CB 0.875 Z: 7 5.450 1.709 0.022 0.890 1.000 1.000 CB 0.917 Z: 6 7.708 1.500 0.620 0.805 1.000 0.600 N 1.087 Z: 11 2.576 1.380 0.139 0.200 0.700 0.400 CB 1.058 Z: 7 3.641 1.583 0.637 0.398 0.667 0.500 CB 0.958 Z: 9 3.067 1.596 0.350 0.265 0.500 0.250 N 1.316 Z: 8 3.066 1.746 0.297 0.121 0.714 0.286 N 1.154 Z: 7 4.242 1.972 0.174 0.403 0.667 0.667 O 1.243 7 residues pruned to eliminate duplicates 6 1.680 1.527 0.184 0.100 0.600 0.400 O 1.154 ? 6 1.526 1.396 0.243 0.499 0.600 0.400 CB 0.656 ? Z: 6 3.162 1.329 0.618 0.394 0.800 0.400 CB 0.919 Z: 9 7.938 1.646 0.173 0.790 0.875 0.500 CB 1.288 9 residues pruned to eliminate duplicates Z: 11 3.185 1.511 0.661 0.272 0.500 0.300 N 1.040 Z: 9 4.493 1.641 0.430 0.308 0.625 0.250 N 1.340 Z: 9 6.612 1.716 -0.014 0.786 0.875 0.750 CB 1.228 Z: 6 3.666 1.479 0.412 0.452 0.800 0.800 CB 1.031 7 1.326 1.255 0.488 0.342 0.667 0.333 CB 0.517 ? Z: 7 2.868 1.363 0.431 0.427 0.667 0.333 N 0.972 Z: 10 4.248 1.741 0.226 0.344 0.667 0.444 CB 1.179 Z: 7 4.219 1.536 0.394 0.263 0.833 0.500 N 1.264 Z: 7 3.383 1.489 0.366 0.257 0.833 0.333 CB 1.077 Z: 7 2.942 1.456 0.344 0.378 0.833 0.333 CB 0.839 Z: 9 4.340 1.584 0.301 0.286 0.750 0.625 CB 1.263 9 residues pruned to eliminate duplicates 6 1.718 1.286 0.134 0.370 0.800 0.600 N 0.758 ? 7 1.172 1.468 0.055 0.269 0.667 0.500 CB 0.603 ? Z: 7 3.048 1.268 0.449 0.430 1.000 0.667 CB 0.728 Z: 6 6.031 1.419 0.530 0.701 1.000 0.600 N 1.034 Z: 6 2.978 1.270 0.324 0.541 0.800 0.400 CB 0.951 Z: 6 3.972 1.606 0.776 0.272 0.600 0.200 O 1.345 Z: 6 5.070 1.570 0.764 0.582 0.800 0.400 N 0.946 Z: 8 3.188 1.414 0.717 0.242 0.571 0.286 CB 1.171 Z: 6 2.066 1.249 0.695 0.267 0.600 0.600 N 0.949 Z: 6 2.540 1.447 0.418 0.322 0.600 0.200 C 1.122 Z: 9 3.373 1.593 0.289 0.388 0.750 0.500 CB 0.872 Z: 8 2.401 1.242 0.151 0.569 0.857 0.571 CB 0.693 Z: 6 2.669 1.254 0.443 0.723 0.800 0.600 N 0.674 Z: 7 5.643 1.971 0.404 0.740 0.833 0.833 CB 0.805 7 residues pruned to eliminate duplicates Z: 7 2.931 1.667 0.374 0.083 0.833 0.333 CB 1.075 Z: 6 5.123 1.562 0.319 0.525 0.800 0.400 CB 1.356 6 residues pruned to eliminate duplicates Z: 9 2.243 1.374 0.489 0.070 0.625 0.250 N 1.089 Using tripeptides from previous cycle as seeds Z: 6 3.273 1.618 0.157 0.463 1.000 0.600 CB 0.811 5 residues pruned to eliminate duplicates Z: 6 7.078 1.746 0.370 0.795 0.800 0.400 O 1.277 Z: 7 9.125 1.621 0.719 0.733 0.833 0.167 O 1.301 6 residues pruned to eliminate duplicates Z: 6 9.065 1.661 0.607 0.776 1.000 0.400 N 1.190 6 residues pruned to eliminate duplicates Z: 8 5.328 1.479 0.098 0.618 1.000 0.286 N 1.108 5 residues pruned to eliminate duplicates Z: 6 4.643 1.389 0.481 0.396 1.000 0.600 N 1.127 6 residues pruned to eliminate duplicates Z: 11 7.599 1.892 0.341 0.225 0.900 0.100 CB 1.451 16 residues pruned to eliminate duplicates Z: 6 7.227 1.868 0.335 0.289 1.000 0.600 N 1.643 Z: 6 10.277 2.179 0.115 0.631 1.000 1.000 CB 1.673 Z: 6 10.091 1.940 0.457 0.573 1.000 0.400 N 1.487 6 residues pruned to eliminate duplicates Z: 13 4.536 1.726 0.297 0.378 0.667 0.500 CB 0.999 7 residues pruned to eliminate duplicates Z: 6 6.441 1.857 0.465 0.465 0.800 0.600 CB 1.372 Z: 7 5.030 2.150 -0.059 0.393 0.833 0.333 CB 1.363 7 residues pruned to eliminate duplicates Z: 8 6.981 2.104 -0.085 0.457 0.857 0.571 CB 1.671 8 residues pruned to eliminate duplicates Z: 8 6.359 1.904 -0.092 0.514 0.857 0.571 CB 1.600 8 residues pruned to eliminate duplicates Z: 10 7.038 1.894 0.266 0.348 0.778 0.778 CB 1.484 9 residues pruned to eliminate duplicates Z: 6 11.850 1.683 1.228 0.496 1.000 0.800 N 1.419 15 residues pruned to eliminate duplicates Z: 11 7.226 1.422 0.376 0.629 0.900 0.700 N 1.149 Z: 7 9.729 1.703 0.388 0.867 1.000 0.667 N 1.229 18 residues pruned to eliminate duplicates Z: 12 8.561 1.575 0.331 0.606 0.818 0.364 N 1.360 8 residues pruned to eliminate duplicates Z: 10 11.897 1.737 0.383 0.838 0.889 0.667 CB 1.388 12 residues pruned to eliminate duplicates Z: 8 9.468 1.785 0.111 0.840 1.000 0.857 CB 1.346 8 residues pruned to eliminate duplicates Z: 9 9.200 1.722 0.425 0.715 0.875 0.625 CB 1.247 9 residues pruned to eliminate duplicates Z: 10 8.959 1.658 0.609 0.668 0.889 0.556 CB 1.079 11 residues pruned to eliminate duplicates Z: 8 3.384 1.557 0.074 0.538 0.714 0.571 O 1.032 Z: 7 9.564 1.752 0.113 0.851 1.000 0.833 O 1.483 8 residues pruned to eliminate duplicates Z: 8 7.863 1.645 0.047 0.801 1.000 0.714 CB 1.327 8 residues pruned to eliminate duplicates Z: 8 10.883 1.595 0.965 0.692 1.000 0.571 CB 1.102 6 residues pruned to eliminate duplicates Z: 7 9.053 1.490 0.889 0.729 0.833 0.500 CB 1.282 6 residues pruned to eliminate duplicates Z: 9 10.913 1.708 0.578 0.772 1.000 0.750 CB 1.126 9 residues pruned to eliminate duplicates Z: 6 8.133 1.741 0.607 0.646 1.000 0.800 CB 1.134 6 residues pruned to eliminate duplicates Z: 8 5.957 1.742 0.557 0.215 0.857 0.714 CB 1.354 Z: 6 6.055 2.010 0.510 0.331 0.800 0.800 N 1.342 8 residues pruned to eliminate duplicates Z: 6 5.657 1.983 0.528 0.345 0.800 0.600 N 1.235 6 residues pruned to eliminate duplicates Z: 7 6.627 1.986 0.297 0.630 0.667 0.333 N 1.394 Z: 8 7.637 1.771 0.340 0.598 0.857 0.286 O 1.292 6 residues pruned to eliminate duplicates Z: 9 10.873 1.938 0.575 0.841 1.000 0.750 CB 0.939 18 residues pruned to eliminate duplicates Z: 10 10.534 2.050 0.355 0.738 1.000 0.667 CB 1.021 6 1.555 1.640 0.363 0.392 0.400 0.400 CB 0.871 ? Z: 10 14.493 2.135 0.750 0.775 0.889 0.556 CB 1.141 20 residues pruned to eliminate duplicates Z: 9 8.288 1.946 0.633 0.642 0.875 0.375 CB 0.922 8 residues pruned to eliminate duplicates Z: 8 11.072 2.176 0.555 0.767 1.000 0.571 CB 0.976 8 residues pruned to eliminate duplicates Z: 6 3.756 1.776 -0.053 0.627 0.600 0.200 O 1.477 6 residues pruned to eliminate duplicates Z: 8 5.660 1.641 0.023 0.691 1.000 0.571 CB 1.070 8 residues pruned to eliminate duplicates Z: 8 9.041 1.925 0.044 0.566 1.000 0.429 CB 1.594 7 residues pruned to eliminate duplicates Z: 7 13.274 1.843 0.364 0.747 1.000 0.500 O 1.729 8 residues pruned to eliminate duplicates Z: 10 7.380 1.698 0.372 0.640 0.889 0.667 CB 1.042 10 residues pruned to eliminate duplicates Z: 9 11.613 1.905 0.480 0.622 0.875 0.500 CB 1.483 8 residues pruned to eliminate duplicates Z: 11 6.971 1.572 0.297 0.630 1.000 0.600 CB 0.957 11 residues pruned to eliminate duplicates Z: 9 6.951 1.885 0.617 0.347 0.625 0.125 O 1.523 Z: 12 9.410 1.723 0.571 0.682 0.818 0.455 CB 1.084 9 residues pruned to eliminate duplicates Z: 13 11.838 1.717 0.290 0.830 0.917 0.833 N 1.266 28 residues pruned to eliminate duplicates Z: 10 11.212 1.937 0.475 0.746 0.778 0.667 O 1.349 13 residues pruned to eliminate duplicates Z: 10 10.360 1.902 0.302 0.783 0.778 0.444 N 1.397 Z: 12 12.972 1.790 0.602 0.779 0.818 0.727 O 1.303 23 residues pruned to eliminate duplicates Z: 11 13.867 1.870 0.416 0.802 0.900 0.900 O 1.414 Z: 9 8.917 1.686 0.173 0.742 1.000 0.500 CB 1.284 7 residues pruned to eliminate duplicates Z: 10 12.526 1.788 0.453 0.786 1.000 0.556 N 1.249 10 residues pruned to eliminate duplicates Z: 8 15.880 2.089 0.466 0.871 1.000 0.714 CB 1.430 8 residues pruned to eliminate duplicates Z: 7 10.942 2.090 0.042 0.842 1.000 0.833 CB 1.528 7 residues pruned to eliminate duplicates Z: 8 7.434 1.851 0.532 0.558 0.714 0.714 CB 1.312 8 residues pruned to eliminate duplicates Z: 9 8.919 2.021 0.026 0.734 0.875 0.625 CB 1.408 8 residues pruned to eliminate duplicates Z: 8 9.600 2.197 -0.017 0.707 0.857 0.571 CB 1.624 8 residues pruned to eliminate duplicates Z: 10 8.359 1.927 0.206 0.651 0.778 0.444 CB 1.339 11 residues pruned to eliminate duplicates Z: 8 10.800 1.774 0.644 0.580 1.000 0.429 N 1.296 8 residues pruned to eliminate duplicates Z: 13 9.665 1.939 0.371 0.468 0.917 0.583 CB 1.183 13 residues pruned to eliminate duplicates Z: 11 14.045 1.986 0.552 0.729 1.000 0.500 CB 1.173 11 residues pruned to eliminate duplicates Z: 11 11.273 1.829 0.291 0.654 1.000 0.200 CB 1.308 11 residues pruned to eliminate duplicates Z: 13 12.241 2.031 0.256 0.584 1.000 0.417 CB 1.277 13 residues pruned to eliminate duplicates Z: 7 4.678 1.859 0.365 0.357 0.667 0.500 CB 1.318 Z: 6 6.562 2.102 0.143 0.729 0.800 0.800 CB 1.242 13 residues pruned to eliminate duplicates Z: 9 5.113 1.733 0.322 0.465 0.875 0.375 CB 0.934 Z: 9 12.094 1.651 0.817 0.751 0.875 0.625 N 1.303 16 residues pruned to eliminate duplicates Z: 9 13.692 1.663 0.700 0.761 1.000 0.750 N 1.358 13 residues pruned to eliminate duplicates Z: 8 5.927 1.421 0.899 0.455 0.857 0.286 CB 1.014 8 residues pruned to eliminate duplicates Z: 10 7.653 1.487 0.772 0.520 0.889 0.556 CB 1.068 7 residues pruned to eliminate duplicates Z: 9 15.011 1.687 0.836 0.758 1.000 0.625 O 1.363 9 residues pruned to eliminate duplicates Z: 9 5.081 1.601 0.362 0.639 0.750 0.375 N 0.965 Z: 9 10.879 1.672 0.462 0.824 1.000 0.875 N 1.188 16 residues pruned to eliminate duplicates Z: 8 15.475 1.934 0.571 0.787 1.000 0.571 O 1.496 9 residues pruned to eliminate duplicates Z: 7 11.525 1.954 0.159 0.841 1.000 0.667 CB 1.550 7 residues pruned to eliminate duplicates Z: 6 6.030 2.062 -0.311 0.773 1.000 0.600 CB 1.491 6 residues pruned to eliminate duplicates Z: 16 8.690 1.797 0.285 0.457 0.800 0.333 CB 1.269 16 residues pruned to eliminate duplicates Z: 12 9.559 1.988 0.402 0.509 0.909 0.455 CB 1.126 12 residues pruned to eliminate duplicates Z: 6 2.987 1.836 -0.073 0.384 0.600 0.200 CB 1.480 6 residues pruned to eliminate duplicates Z: 20 9.601 1.899 0.362 0.346 0.684 0.474 CB 1.472 26 residues pruned to eliminate duplicates Z: 6 4.844 1.481 0.627 0.405 1.000 0.800 CB 0.993 6 residues pruned to eliminate duplicates Z: 8 4.112 1.823 0.474 0.162 0.714 0.429 CB 1.223 7 residues pruned to eliminate duplicates Z: 13 7.687 1.783 0.186 0.355 0.917 0.417 N 1.340 13 residues pruned to eliminate duplicates Z: 11 6.359 1.769 0.352 0.395 0.800 0.200 N 1.173 Z: 11 11.335 1.766 0.418 0.656 1.000 0.700 N 1.238 37 residues pruned to eliminate duplicates Z: 11 11.954 1.846 0.702 0.620 0.800 0.700 N 1.343 13 residues pruned to eliminate duplicates Z: 8 9.531 1.786 0.421 0.759 0.857 0.714 CB 1.315 8 residues pruned to eliminate duplicates Z: 10 6.028 1.737 0.491 0.452 0.667 0.333 N 1.222 10 residues pruned to eliminate duplicates Z: 8 4.266 1.596 0.399 0.455 0.571 0.143 O 1.324 8 residues pruned to eliminate duplicates Z: 7 8.494 1.822 0.512 0.801 0.667 0.500 O 1.451 7 residues pruned to eliminate duplicates Z: 11 8.639 1.799 0.516 0.606 0.700 0.300 N 1.294 11 residues pruned to eliminate duplicates Z: 7 7.924 1.748 0.418 0.473 1.000 0.333 CB 1.341 Z: 7 5.717 1.551 0.542 0.409 1.000 0.333 CB 1.073 7 residues pruned to eliminate duplicates Z: 7 3.342 1.536 0.150 0.232 1.000 0.667 N 1.056 7 residues pruned to eliminate duplicates 6 0.852 1.320 0.265 0.268 0.600 0.200 N 0.495 ? Z: 6 2.033 1.598 0.324 0.168 0.600 0.600 N 1.073 Z: 6 5.052 1.461 0.863 0.380 0.800 0.800 O 1.180 5 residues pruned to eliminate duplicates 218 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 11 D: 16 E: 9 F: 7 G: 9 H: 12 I: 10 J: 9 K: 10 L: 6 M: 9 N: 11 O: 8 P: 11 Q: 10 R: 8 S: 14 T: 14 U: 7 V: 6 W: 7 CC for partial structure against native data = 13.71 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.435, Connect. = 0.576 for dens.mod. cycle 1 = 0.300, Contrast = 0.491, Connect. = 0.594 for dens.mod. cycle 2 = 0.300, Contrast = 0.545, Connect. = 0.634 for dens.mod. cycle 3 = 0.300, Contrast = 0.553, Connect. = 0.647 for dens.mod. cycle 4 = 0.300, Contrast = 0.558, Connect. = 0.655 for dens.mod. cycle 5 = 0.300, Contrast = 0.560, Connect. = 0.660 for dens.mod. cycle 6 = 0.300, Contrast = 0.562, Connect. = 0.665 for dens.mod. cycle 7 = 0.300, Contrast = 0.562, Connect. = 0.667 for dens.mod. cycle 8 = 0.300, Contrast = 0.563, Connect. = 0.670 for dens.mod. cycle 9 = 0.300, Contrast = 0.563, Connect. = 0.672 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2509 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 611 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 6.077 1.900 0.067 0.422 1.000 0.625 CB 1.150 B: 6 9.036 2.100 0.387 0.621 0.800 0.600 N 1.547 C: 7 2.911 1.546 0.410 0.319 0.833 0.667 CB 0.799 D: 8 5.673 1.760 0.598 0.434 0.857 0.429 CB 0.953 E: 6 3.912 1.793 0.498 0.343 0.600 0.400 CB 1.287 F: 6 6.766 1.798 0.160 0.669 1.000 0.800 CB 1.242 G: 12 10.044 1.838 0.510 0.454 0.818 0.364 N 1.398 H: 7 3.653 1.776 0.241 0.346 0.667 0.500 CB 1.200 I: 9 5.333 1.706 0.061 0.409 1.000 0.500 O 1.146 J: 8 5.318 1.727 0.707 0.206 0.714 0.429 N 1.352 K: 8 3.986 1.656 0.149 0.430 0.714 0.714 CB 1.192 L: 8 4.771 1.816 -0.010 0.726 0.714 0.714 CB 1.145 M: 8 8.490 2.010 0.184 0.576 0.857 0.429 CB 1.461 N: 6 3.040 1.747 0.533 0.448 0.800 0.800 CB 0.670 6 residues pruned to eliminate duplicates O: 8 3.272 1.671 0.513 0.242 0.714 0.429 CB 0.922 P: 7 6.098 1.884 0.325 0.705 0.833 0.500 CB 0.993 Q: 6 2.149 1.760 -0.011 0.378 0.600 0.400 N 1.048 R: 8 8.326 2.046 0.275 0.603 0.857 0.286 CB 1.277 S: 7 2.150 1.763 0.984 0.310 0.333 0.333 CB 0.929 T: 8 10.342 1.766 0.296 0.849 1.000 0.857 CB 1.266 U: 10 7.160 1.829 0.722 0.390 0.778 0.556 CB 1.094 V: 6 2.935 1.693 0.487 0.307 0.600 0.400 N 1.077 W: 9 8.310 1.628 0.806 0.593 0.875 0.375 CB 1.045 8 residues pruned to eliminate duplicates X: 8 8.977 1.861 0.339 0.559 1.000 0.429 N 1.286 7 residues pruned to eliminate duplicates Y: 6 2.599 1.659 0.359 0.493 0.800 0.800 CB 0.649 Z: 6 3.827 1.494 0.334 0.579 0.800 0.600 CB 0.995 Z: 10 9.922 1.660 0.422 0.806 0.889 0.889 CB 1.207 8 residues pruned to eliminate duplicates Z: 6 6.900 1.740 0.439 0.488 1.000 0.600 CB 1.248 Z: 6 4.384 1.676 0.952 0.323 0.800 0.600 N 0.910 Z: 7 2.616 1.496 0.059 0.243 0.833 0.667 N 1.088 Z: 6 7.765 1.677 0.452 0.737 1.000 0.600 CB 1.153 6 residues pruned to eliminate duplicates Z: 7 2.633 1.547 -0.227 0.603 0.833 0.500 CB 0.978 Z: 9 7.950 1.648 0.335 0.813 1.000 0.875 CB 0.974 9 residues pruned to eliminate duplicates Z: 7 5.249 1.129 0.998 0.826 1.000 0.500 O 0.717 Z: 8 4.407 1.403 0.701 0.273 0.857 0.429 O 1.053 Z: 6 4.211 2.088 -0.220 0.461 0.800 0.600 CB 1.504 Z: 9 5.529 1.681 0.636 0.341 0.625 0.375 CB 1.353 Z: 6 5.318 1.889 0.106 0.582 0.800 0.600 CB 1.315 Z: 6 2.430 1.499 0.369 0.427 0.800 0.600 CB 0.714 Z: 11 6.508 1.892 0.228 0.317 0.800 0.400 CB 1.354 6 residues pruned to eliminate duplicates Z: 9 10.635 2.036 0.318 0.479 0.875 0.375 CB 1.634 Z: 6 7.556 1.580 0.530 0.658 1.000 0.800 N 1.207 Z: 7 4.722 1.503 0.153 0.680 0.833 0.667 CB 1.131 6 residues pruned to eliminate duplicates Z: 6 3.392 1.817 -0.118 0.515 0.600 0.600 O 1.554 Z: 7 3.169 1.640 0.219 0.511 0.667 0.500 CB 0.961 Z: 11 3.369 1.441 0.333 0.142 0.700 0.200 N 1.235 Z: 10 3.381 1.605 -0.030 0.436 0.778 0.444 CB 0.995 Z: 7 2.818 1.683 0.378 0.287 0.667 0.500 CB 0.946 Z: 6 4.509 1.642 0.459 0.297 0.800 0.400 O 1.319 Z: 7 2.277 1.582 0.015 0.634 0.833 0.500 CB 0.613 Z: 8 4.655 1.611 0.080 0.414 0.857 0.571 N 1.290 Z: 8 3.614 1.926 -0.144 0.530 0.857 0.429 CB 0.938 Z: 9 4.131 1.565 0.618 0.313 0.625 0.500 CB 1.135 8 residues pruned to eliminate duplicates Z: 9 4.359 1.675 0.268 0.494 0.750 0.250 CB 0.972 Z: 6 6.548 1.772 0.519 0.636 0.800 0.800 N 1.198 Z: 7 4.091 1.602 0.407 0.454 0.667 0.500 CB 1.166 Z: 6 4.813 1.488 0.169 0.473 1.000 0.400 CA 1.272 Z: 7 6.025 1.829 0.551 0.233 0.833 0.667 CB 1.420 Z: 8 9.911 1.836 0.397 0.767 0.857 0.714 CB 1.345 Z: 11 8.114 1.746 0.394 0.454 0.800 0.600 CB 1.381 Z: 6 5.297 1.620 0.179 0.613 0.800 0.600 N 1.393 6 1.785 1.687 0.471 0.295 0.400 0.400 CB 1.012 ? Z: 7 6.177 1.706 0.773 0.777 0.833 0.667 CB 0.784 Z: 6 4.060 1.630 0.092 0.495 0.800 0.800 CA 1.281 Z: 6 3.403 1.496 0.337 0.478 0.800 0.600 CB 0.973 Z: 7 3.565 1.369 0.646 0.348 0.667 0.333 O 1.143 Z: 14 4.060 1.763 -0.001 0.195 0.692 0.385 CB 1.330 Z: 6 4.858 1.731 0.189 0.439 0.800 0.600 CB 1.406 6 1.702 1.547 0.784 0.830 0.800 0.800 CB 0.259 ? 6 0.725 1.398 -0.155 0.362 0.600 0.400 CB 0.530 ? Z: 10 3.106 1.681 -0.215 0.540 0.778 0.556 CB 0.971 6 1.803 1.497 -0.235 0.404 1.000 0.600 CB 0.779 ? Z: 10 7.242 1.591 0.390 0.724 1.000 0.556 CB 0.891 Z: 8 3.711 1.700 0.444 0.261 0.714 0.429 CB 1.052 Z: 11 2.463 1.668 0.429 0.146 0.500 0.300 CB 1.011 Z: 9 6.160 1.741 0.226 0.797 0.875 0.750 CB 0.898 Z: 7 11.719 1.789 0.719 0.688 1.000 1.000 CB 1.309 7 1.274 1.457 0.325 0.318 0.833 0.500 CB 0.395 ? Z: 6 8.260 1.715 0.133 0.853 1.000 1.000 N 1.405 6 residues pruned to eliminate duplicates Z: 11 6.750 1.688 0.273 0.508 0.700 0.600 CB 1.409 8 residues pruned to eliminate duplicates Z: 9 14.369 1.946 0.497 0.858 1.000 1.000 CB 1.284 6 residues pruned to eliminate duplicates Z: 6 2.164 1.399 0.178 0.100 1.000 0.400 CB 0.979 Z: 6 3.872 1.532 0.288 0.479 0.800 0.600 N 1.120 Z: 8 6.771 1.878 0.430 0.698 0.857 0.857 CB 0.928 Z: 7 5.003 1.915 0.236 0.380 0.667 0.500 CB 1.471 Z: 7 7.032 1.676 0.369 0.583 1.000 0.333 CB 1.155 Z: 9 4.027 1.546 0.451 0.311 0.625 0.250 N 1.252 Z: 12 5.106 1.797 0.059 0.363 0.727 0.455 CB 1.288 10 residues pruned to eliminate duplicates Z: 7 5.283 1.658 0.211 0.563 0.833 0.500 N 1.212 Z: 9 5.073 1.798 0.363 0.189 0.750 0.500 O 1.417 Z: 8 5.228 1.759 0.082 0.361 0.857 0.571 O 1.407 8 residues pruned to eliminate duplicates Z: 9 3.439 1.730 0.040 0.259 0.625 0.375 O 1.425 8 residues pruned to eliminate duplicates Z: 6 2.976 1.729 0.216 0.241 0.800 0.400 CB 1.068 Z: 7 2.569 1.383 0.378 0.296 0.667 0.500 N 1.037 Z: 10 9.820 1.869 0.388 0.424 0.889 0.333 O 1.536 Z: 8 4.880 1.855 -0.060 0.444 0.857 0.286 CB 1.307 7 residues pruned to eliminate duplicates 6 1.137 1.158 0.193 0.414 0.600 0.400 CB 0.672 ? Z: 24 9.775 1.858 0.463 0.495 0.652 0.435 CB 1.156 21 residues pruned to eliminate duplicates Z: 9 3.181 1.477 0.541 0.261 0.750 0.625 N 0.866 Z: 10 4.013 1.807 0.135 0.561 0.889 0.444 CB 0.691 Z: 8 7.244 1.870 -0.115 0.823 1.000 0.857 CB 1.250 Z: 7 3.997 1.555 0.195 0.335 0.833 0.667 N 1.263 Z: 8 5.967 1.693 0.561 0.506 0.714 0.714 CB 1.188 6 1.301 1.339 0.297 0.218 0.600 0.400 N 0.777 ? Z: 7 2.108 1.260 0.245 0.330 0.667 0.333 CB 0.992 Z: 6 3.930 1.629 0.140 0.346 1.000 0.800 CB 1.119 Z: 6 2.781 1.326 0.465 0.583 0.800 0.600 N 0.739 Z: 7 2.608 1.466 0.635 0.156 0.667 0.333 CB 1.015 Z: 7 3.279 1.657 0.587 0.228 0.500 0.333 O 1.398 Z: 7 8.667 2.007 0.687 0.455 0.833 0.500 CB 1.314 6 residues pruned to eliminate duplicates Z: 13 5.795 1.859 0.166 0.319 0.750 0.417 CB 1.256 7 residues pruned to eliminate duplicates 6 1.994 1.372 0.217 0.495 0.600 0.400 O 0.895 ? 7 1.158 1.606 0.096 0.083 0.500 0.167 CB 0.920 ? Z: 6 2.031 1.374 1.069 0.381 0.600 0.400 CB 0.605 Z: 7 3.107 1.321 0.316 0.273 0.833 0.333 CB 1.133 Z: 7 2.438 1.272 0.602 0.283 0.667 0.500 O 0.936 6 1.819 1.383 0.341 0.318 0.600 0.400 CB 0.893 ? Z: 9 2.432 1.304 0.545 0.184 0.625 0.375 CB 0.999 Z: 8 4.825 1.327 0.580 0.467 1.000 0.571 N 0.899 Z: 7 2.344 1.468 0.787 0.252 0.667 0.167 N 0.727 Z: 8 2.218 1.363 -0.028 0.558 0.714 0.571 CB 0.837 Z: 6 3.525 1.594 0.315 0.330 1.000 0.400 N 0.906 Z: 15 4.591 1.749 0.227 0.320 0.714 0.429 CB 0.976 Z: 7 9.084 1.514 0.714 0.771 1.000 0.667 N 1.124 Z: 6 2.769 1.761 0.636 0.152 0.600 0.400 N 1.098 Z: 7 3.382 1.504 0.153 0.412 0.833 0.500 CB 1.048 Z: 7 3.833 1.239 0.493 0.605 0.833 0.833 N 0.919 Z: 7 2.824 1.263 0.513 0.243 0.667 0.333 N 1.218 Z: 7 3.915 1.584 0.242 0.319 0.833 0.667 N 1.190 6 1.703 1.260 0.740 0.277 0.600 0.400 CB 0.745 ? Z: 11 2.957 1.484 0.069 0.169 0.900 0.400 CB 0.980 Z: 9 3.696 1.593 0.509 0.444 0.625 0.250 CB 0.921 Z: 7 2.662 1.298 0.664 0.401 0.667 0.500 CB 0.837 6 1.850 1.307 0.452 0.602 0.800 0.800 O 0.494 ? Z: 12 10.224 1.899 0.425 0.436 0.909 0.545 CB 1.338 11 residues pruned to eliminate duplicates Z: 10 6.355 1.612 0.548 0.377 0.778 0.556 N 1.244 Z: 16 5.425 1.414 0.404 0.319 0.800 0.400 CB 1.077 Z: 6 3.858 1.771 0.268 0.553 0.800 0.600 CB 0.912 5 residues pruned to eliminate duplicates Z: 11 7.085 1.656 0.739 0.814 0.800 0.500 CB 0.740 11 residues pruned to eliminate duplicates Z: 7 6.274 1.654 0.318 0.711 0.833 0.500 N 1.164 Z: 7 3.028 1.371 0.317 0.246 0.833 0.333 N 1.101 Z: 10 10.071 1.903 0.490 0.332 1.000 0.444 CB 1.424 Using tripeptides from previous cycle as seeds Z: 15 6.616 1.955 0.059 0.376 0.714 0.286 CB 1.365 22 residues pruned to eliminate duplicates Z: 8 9.160 2.160 0.178 0.761 1.000 0.571 CB 1.079 7 residues pruned to eliminate duplicates Z: 7 8.153 2.065 -0.055 0.858 1.000 0.833 CB 1.256 7 residues pruned to eliminate duplicates Z: 8 6.147 1.957 0.172 0.619 0.714 0.286 CB 1.268 8 residues pruned to eliminate duplicates Z: 7 7.699 2.230 0.331 0.698 0.667 0.667 CB 1.326 7 residues pruned to eliminate duplicates Z: 8 7.450 1.896 0.684 0.268 0.857 0.571 CB 1.339 Z: 6 3.627 1.413 0.607 0.347 0.800 0.800 N 1.055 Z: 7 7.012 1.594 0.810 0.462 0.833 0.667 CB 1.238 6 residues pruned to eliminate duplicates Z: 7 6.328 1.601 0.507 0.478 1.000 0.333 O 1.095 7 residues pruned to eliminate duplicates Z: 7 5.752 1.890 0.500 0.388 0.667 0.167 N 1.400 21 residues pruned to eliminate duplicates Z: 7 2.964 1.789 0.271 0.087 0.667 0.333 O 1.359 7 residues pruned to eliminate duplicates Z: 14 9.229 1.895 0.228 0.314 0.846 0.385 O 1.597 16 residues pruned to eliminate duplicates Z: 6 4.444 1.728 0.502 0.279 0.800 0.400 CB 1.229 6 residues pruned to eliminate duplicates Z: 7 8.833 1.742 0.565 0.712 0.833 0.333 O 1.309 Z: 6 9.549 1.677 0.518 0.824 1.000 0.600 O 1.268 6 residues pruned to eliminate duplicates Z: 6 8.894 1.854 0.389 0.782 0.800 0.400 O 1.506 6 residues pruned to eliminate duplicates Z: 6 5.316 1.705 0.277 0.503 0.800 0.400 CB 1.361 5 residues pruned to eliminate duplicates Z: 6 15.060 2.112 0.673 0.687 1.000 0.800 CB 1.606 6 residues pruned to eliminate duplicates Z: 6 13.856 2.125 0.567 0.696 1.000 0.800 CB 1.555 13 residues pruned to eliminate duplicates Z: 7 9.085 2.111 0.214 0.422 1.000 0.833 CB 1.569 6 residues pruned to eliminate duplicates Z: 6 2.139 1.732 0.601 0.166 0.600 0.400 CB 0.864 6 residues pruned to eliminate duplicates Z: 6 4.434 1.414 1.068 0.267 0.800 0.400 CB 1.105 Z: 11 10.489 1.663 0.341 0.713 0.900 0.600 CB 1.362 Z: 10 8.702 1.459 0.537 0.774 0.889 0.556 N 1.142 10 residues pruned to eliminate duplicates Z: 8 7.965 1.780 0.554 0.704 0.714 0.429 CB 1.266 8 residues pruned to eliminate duplicates Z: 7 5.897 1.784 0.585 0.647 0.667 0.333 N 1.113 7 residues pruned to eliminate duplicates Z: 8 4.992 1.718 0.365 0.324 0.714 0.429 CB 1.367 8 residues pruned to eliminate duplicates Z: 8 9.033 1.659 0.279 0.654 1.000 0.714 CB 1.394 8 residues pruned to eliminate duplicates Z: 8 5.276 1.597 0.685 0.498 0.571 0.286 N 1.300 8 residues pruned to eliminate duplicates Z: 8 6.202 1.669 0.189 0.612 0.857 0.571 O 1.240 6 residues pruned to eliminate duplicates Z: 6 8.398 1.653 0.424 0.787 1.000 0.800 N 1.240 11 residues pruned to eliminate duplicates Z: 8 2.766 1.274 1.231 0.658 0.714 0.286 CB 0.445 Z: 10 13.756 1.727 0.489 0.737 1.000 0.667 CB 1.441 24 residues pruned to eliminate duplicates Z: 10 10.457 1.664 0.674 0.605 0.889 0.444 CB 1.273 10 residues pruned to eliminate duplicates Z: 8 6.001 1.652 0.739 0.520 0.857 0.429 CB 0.903 8 residues pruned to eliminate duplicates Z: 7 5.468 1.673 0.477 0.440 0.833 0.167 N 1.153 6 residues pruned to eliminate duplicates Z: 9 3.321 1.632 0.208 0.322 0.625 0.375 N 1.160 Z: 6 3.672 1.896 0.187 0.317 0.800 0.600 N 1.117 7 residues pruned to eliminate duplicates Z: 7 4.933 1.378 0.451 0.609 1.000 0.667 O 0.908 8 residues pruned to eliminate duplicates Z: 8 11.397 1.891 0.682 0.658 0.857 0.429 CB 1.365 7 residues pruned to eliminate duplicates Z: 9 12.195 1.877 0.629 0.594 0.875 0.500 CB 1.473 18 residues pruned to eliminate duplicates Z: 9 9.012 1.906 0.279 0.639 0.875 0.625 CB 1.311 9 residues pruned to eliminate duplicates Z: 9 6.431 1.841 0.336 0.359 0.750 0.125 CB 1.435 9 residues pruned to eliminate duplicates Z: 7 6.628 2.060 0.363 0.448 0.667 0.167 CB 1.524 7 residues pruned to eliminate duplicates 7 1.814 1.666 0.160 0.083 0.667 0.000 CB 0.986 ? Z: 9 6.441 1.773 0.330 0.409 0.750 0.250 N 1.416 8 residues pruned to eliminate duplicates Z: 11 12.281 1.785 0.776 0.739 0.900 0.600 CB 1.099 10 residues pruned to eliminate duplicates Z: 10 18.192 1.969 0.666 0.817 0.889 0.556 N 1.580 11 residues pruned to eliminate duplicates Z: 11 13.349 1.683 0.763 0.751 0.900 0.600 N 1.263 11 residues pruned to eliminate duplicates Z: 9 6.153 2.045 0.501 0.432 0.500 0.375 CB 1.521 9 residues pruned to eliminate duplicates Z: 9 16.102 2.068 0.618 0.768 0.875 0.375 N 1.534 9 residues pruned to eliminate duplicates Z: 9 4.685 1.711 0.264 0.681 0.750 0.375 O 0.865 9 residues pruned to eliminate duplicates Z: 11 7.173 1.748 0.740 0.496 0.600 0.500 N 1.248 11 residues pruned to eliminate duplicates Z: 14 11.511 1.770 0.596 0.587 0.846 0.308 N 1.229 14 residues pruned to eliminate duplicates Z: 12 4.438 1.704 0.298 0.262 0.636 0.273 CB 1.248 12 residues pruned to eliminate duplicates Z: 8 14.700 2.193 0.394 0.731 0.857 0.714 CB 1.722 8 residues pruned to eliminate duplicates Z: 8 15.264 2.132 0.347 0.822 1.000 0.857 CB 1.520 8 residues pruned to eliminate duplicates Z: 10 9.065 1.817 0.517 0.691 0.667 0.556 CB 1.380 10 residues pruned to eliminate duplicates Z: 6 5.555 2.084 0.378 0.458 0.600 0.200 CB 1.505 6 residues pruned to eliminate duplicates Z: 10 6.381 1.871 0.018 0.529 0.778 0.333 CB 1.395 10 residues pruned to eliminate duplicates Z: 8 14.817 2.136 0.282 0.834 1.000 0.714 CB 1.533 9 residues pruned to eliminate duplicates Z: 8 6.490 1.768 0.042 0.609 0.857 0.429 CB 1.400 16 residues pruned to eliminate duplicates Z: 6 4.161 1.794 0.242 0.296 0.800 0.600 N 1.312 6 residues pruned to eliminate duplicates Z: 8 11.570 2.100 0.482 0.522 0.857 0.571 N 1.604 8 residues pruned to eliminate duplicates Z: 7 14.294 2.151 0.403 0.797 1.000 0.500 CB 1.491 Z: 12 11.432 1.831 0.923 0.731 0.909 0.455 CB 0.875 7 residues pruned to eliminate duplicates Z: 10 9.939 1.870 0.497 0.679 0.889 0.444 CB 1.129 10 residues pruned to eliminate duplicates Z: 9 4.080 1.698 0.524 0.414 0.625 0.500 CB 0.975 9 residues pruned to eliminate duplicates Z: 12 6.800 1.812 0.387 0.377 0.727 0.455 CB 1.279 12 residues pruned to eliminate duplicates Z: 7 4.723 1.823 0.421 0.367 0.833 0.500 N 1.030 5 residues pruned to eliminate duplicates Z: 12 11.981 1.510 0.721 0.772 1.000 0.818 CB 1.093 7 residues pruned to eliminate duplicates Z: 11 13.545 1.651 0.702 0.795 0.900 0.600 CB 1.307 11 residues pruned to eliminate duplicates Z: 12 7.292 1.686 0.405 0.465 0.818 0.455 N 1.176 12 residues pruned to eliminate duplicates Z: 9 7.342 1.715 0.548 0.487 0.750 0.500 N 1.322 9 residues pruned to eliminate duplicates Z: 11 11.517 1.700 0.690 0.590 1.000 0.500 CB 1.164 11 residues pruned to eliminate duplicates Z: 13 10.435 1.699 0.746 0.546 0.833 0.417 CB 1.165 13 residues pruned to eliminate duplicates Z: 8 16.049 1.955 0.600 0.830 1.000 0.857 N 1.459 7 residues pruned to eliminate duplicates Z: 9 9.431 1.607 0.465 0.740 1.000 0.750 O 1.142 9 residues pruned to eliminate duplicates Z: 6 6.250 1.884 -0.023 0.638 1.000 0.800 N 1.334 6 residues pruned to eliminate duplicates Z: 8 5.997 1.727 0.403 0.606 0.857 0.286 CB 0.987 8 residues pruned to eliminate duplicates Z: 9 8.733 1.783 0.741 0.615 0.875 0.500 CB 1.020 18 residues pruned to eliminate duplicates Z: 17 7.806 2.023 0.262 0.249 0.688 0.312 CB 1.483 22 residues pruned to eliminate duplicates Z: 6 5.155 1.601 0.744 0.384 0.800 0.200 O 1.168 Z: 7 3.189 1.462 0.733 0.364 0.667 0.333 O 0.892 Z: 6 8.127 1.805 0.613 0.768 0.800 0.800 N 1.231 Z: 6 7.945 1.912 0.549 0.756 0.800 0.600 CB 1.194 6 residues pruned to eliminate duplicates Z: 10 3.863 1.721 0.344 0.477 0.667 0.222 N 0.855 10 residues pruned to eliminate duplicates Z: 14 10.226 1.629 0.565 0.437 1.000 0.308 N 1.187 29 residues pruned to eliminate duplicates Z: 15 12.977 1.789 0.637 0.619 0.786 0.643 N 1.347 15 residues pruned to eliminate duplicates Z: 10 11.379 1.753 0.727 0.677 0.889 0.778 N 1.198 10 residues pruned to eliminate duplicates Z: 7 14.720 1.947 0.473 0.892 1.000 1.000 O 1.505 7 residues pruned to eliminate duplicates Z: 6 7.784 1.873 0.746 0.617 0.800 0.400 CB 1.191 6 residues pruned to eliminate duplicates Z: 10 13.350 1.986 0.618 0.573 0.889 0.889 N 1.451 10 residues pruned to eliminate duplicates Z: 9 8.188 1.862 0.391 0.540 0.750 0.750 O 1.433 9 residues pruned to eliminate duplicates Z: 9 8.975 1.836 0.464 0.683 0.750 0.750 N 1.331 9 residues pruned to eliminate duplicates Z: 9 5.391 1.628 0.117 0.462 0.875 0.375 N 1.246 Z: 7 7.821 1.696 0.547 0.435 1.000 0.833 CB 1.301 9 residues pruned to eliminate duplicates Z: 6 3.533 1.476 0.346 0.683 0.800 0.600 CB 0.840 6 residues pruned to eliminate duplicates Z: 6 6.077 1.521 0.497 0.687 0.800 0.800 CB 1.257 6 residues pruned to eliminate duplicates Z: 6 5.528 1.469 0.738 0.592 0.800 0.400 CB 1.109 4 residues pruned to eliminate duplicates 237 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 7 D: 7 E: 7 F: 7 G: 13 H: 8 I: 7 J: 7 K: 16 L: 7 M: 7 N: 7 O: 9 P: 11 Q: 7 R: 10 S: 10 T: 8 U: 11 V: 13 W: 8 X: 14 Y: 15 Z: 7 CC for partial structure against native data = 13.83 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.433, Connect. = 0.572 for dens.mod. cycle 1 = 0.300, Contrast = 0.491, Connect. = 0.589 for dens.mod. cycle 2 = 0.300, Contrast = 0.542, Connect. = 0.631 for dens.mod. cycle 3 = 0.300, Contrast = 0.548, Connect. = 0.644 for dens.mod. cycle 4 = 0.300, Contrast = 0.552, Connect. = 0.652 for dens.mod. cycle 5 = 0.300, Contrast = 0.554, Connect. = 0.659 for dens.mod. cycle 6 = 0.300, Contrast = 0.556, Connect. = 0.663 for dens.mod. cycle 7 = 0.300, Contrast = 0.558, Connect. = 0.667 for dens.mod. cycle 8 = 0.300, Contrast = 0.559, Connect. = 0.669 for dens.mod. cycle 9 = 0.300, Contrast = 0.559, Connect. = 0.672 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2530 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 611 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 7.023 2.065 0.024 0.508 0.714 0.571 CB 1.744 B: 9 7.891 1.864 0.749 0.338 0.750 0.375 CB 1.362 C: 8 5.336 1.686 0.587 0.310 0.714 0.429 N 1.302 D: 9 5.263 1.556 0.453 0.338 0.875 0.375 N 1.122 E: 7 6.164 1.905 0.311 0.533 0.667 0.333 CB 1.463 F: 8 5.271 1.665 0.345 0.311 0.857 0.429 CB 1.280 G: 6 7.645 1.959 0.772 0.566 0.800 0.600 CB 1.155 H: 6 6.103 1.684 0.415 0.515 1.000 0.400 N 1.128 I: 8 12.718 1.919 0.823 0.821 0.857 0.857 CB 1.214 J: 12 11.101 1.782 0.345 0.542 0.909 0.455 CB 1.475 K: 7 6.494 1.594 0.605 0.724 0.667 0.667 CB 1.269 L: 6 5.393 2.000 0.020 0.679 1.000 0.400 CB 1.003 M: 7 6.092 1.784 0.518 0.399 0.667 0.500 N 1.534 6 residues pruned to eliminate duplicates N: 9 5.070 1.684 0.142 0.239 1.000 0.375 CB 1.261 O: 8 10.880 2.138 0.188 0.589 0.857 0.857 N 1.734 P: 8 7.795 1.937 0.188 0.458 0.857 0.429 N 1.558 Q: 6 2.846 1.523 0.130 0.326 0.800 0.400 N 1.119 R: 12 4.829 1.698 0.231 0.249 0.727 0.364 CB 1.280 S: 10 9.186 1.733 0.276 0.553 0.889 0.778 O 1.480 T: 9 10.038 1.914 0.605 0.710 0.750 0.500 CB 1.274 7 residues pruned to eliminate duplicates U: 6 6.010 1.616 1.197 0.296 0.800 0.600 N 1.189 V: 8 6.651 1.877 0.051 0.442 0.857 0.286 O 1.578 W: 6 13.574 2.075 0.224 0.875 1.000 1.000 CB 1.737 7 residues pruned to eliminate duplicates X: 8 4.565 1.785 0.485 0.481 0.714 0.571 CB 0.929 Y: 6 3.189 1.664 0.195 0.539 0.800 0.800 CB 0.863 Z: 6 8.639 1.949 0.303 0.576 0.800 0.600 N 1.767 Z: 8 3.491 1.649 0.197 0.253 0.714 0.286 O 1.243 Z: 8 11.463 1.994 0.377 0.440 1.000 0.429 CB 1.679 13 residues pruned to eliminate duplicates Z: 9 4.699 1.589 0.452 0.241 0.875 0.250 CB 1.111 Z: 10 9.066 1.776 0.382 0.719 0.778 0.444 CB 1.299 10 residues pruned to eliminate duplicates Z: 7 3.983 1.614 0.520 0.372 0.667 0.500 O 1.140 Z: 12 10.365 1.859 0.479 0.366 0.818 0.182 CB 1.604 8 residues pruned to eliminate duplicates Z: 6 9.261 2.009 0.427 0.557 0.800 0.400 O 1.709 6 residues pruned to eliminate duplicates Z: 9 4.335 1.790 0.176 0.375 0.875 0.500 CB 0.951 Z: 6 3.786 1.933 0.082 0.380 0.800 0.600 CB 1.150 Z: 7 2.921 1.636 0.111 0.396 0.667 0.500 CB 1.099 7 residues pruned to eliminate duplicates 7 1.799 1.555 0.271 0.368 0.500 0.500 CB 0.856 ? Z: 7 5.531 1.775 0.260 0.615 0.667 0.500 O 1.358 Z: 12 11.060 1.750 0.588 0.478 0.909 0.545 CB 1.350 Z: 7 2.934 1.402 0.923 0.505 0.833 0.667 CB 0.530 Z: 9 3.053 1.392 0.483 0.348 0.625 0.375 O 0.987 Z: 6 5.415 2.036 -0.268 0.778 1.000 0.600 CB 1.270 Z: 6 2.245 1.384 0.159 0.291 0.800 0.600 O 0.989 Z: 10 7.028 1.947 0.225 0.284 0.889 0.556 CB 1.410 Z: 6 9.373 1.640 0.699 0.661 1.000 0.600 CA 1.296 Z: 9 2.489 1.717 0.124 0.371 0.625 0.375 CB 0.838 Z: 10 4.649 1.530 0.294 0.421 0.778 0.667 N 1.093 Z: 10 2.690 1.466 0.381 0.445 0.556 0.333 CB 0.844 Z: 7 2.335 1.822 0.008 0.246 0.833 0.500 CB 0.836 7 residues pruned to eliminate duplicates Z: 8 3.187 1.566 0.078 0.214 0.714 0.429 N 1.399 Z: 9 2.922 1.587 0.067 0.340 0.750 0.375 CB 0.969 Z: 10 9.584 1.714 0.802 0.580 0.889 0.556 CB 1.078 Z: 7 6.484 1.871 0.520 0.249 0.833 0.333 CB 1.491 7 residues pruned to eliminate duplicates Z: 7 7.957 1.684 0.735 0.686 0.833 0.333 CB 1.125 Z: 8 2.568 1.477 0.468 0.207 0.571 0.571 N 1.109 8 residues pruned to eliminate duplicates Z: 6 2.689 1.592 0.211 0.364 0.600 0.600 CB 1.204 Z: 6 2.170 1.912 0.812 0.100 0.400 0.200 CB 1.167 Z: 6 4.190 1.711 0.366 0.606 0.800 0.800 CB 0.906 6 residues pruned to eliminate duplicates Z: 8 4.556 1.621 0.618 0.255 0.714 0.286 O 1.218 Z: 7 7.831 1.611 0.509 0.753 0.833 0.667 O 1.260 7 1.161 1.362 0.374 0.245 0.833 0.500 CB 0.408 ? Z: 7 6.164 1.743 0.409 0.706 0.833 0.500 CB 1.019 Z: 6 6.359 1.682 1.051 0.852 1.000 0.800 CB 0.610 Z: 6 4.363 1.733 0.239 0.319 0.800 0.800 O 1.387 Z: 8 8.355 1.982 0.313 0.517 0.714 0.429 O 1.670 18 residues pruned to eliminate duplicates Z: 8 5.417 1.347 0.557 0.472 1.000 0.429 N 1.004 Z: 8 5.851 1.797 0.453 0.287 0.857 0.286 CB 1.255 Z: 8 2.456 1.806 -0.280 0.364 0.714 0.429 CB 1.156 Z: 6 3.226 1.583 0.182 0.331 0.800 0.400 CA 1.160 Z: 6 8.016 1.444 0.759 0.820 1.000 0.600 CA 1.070 7 residues pruned to eliminate duplicates Z: 6 3.810 1.442 0.751 0.348 0.800 0.400 N 0.994 Z: 6 3.885 1.527 0.486 0.508 0.600 0.400 O 1.266 6 1.229 1.381 0.011 0.396 0.800 0.400 CB 0.549 ? Z: 10 3.127 1.450 0.459 0.307 0.667 0.222 N 0.916 Z: 6 2.406 1.514 0.617 0.248 0.600 0.200 CB 0.979 Z: 6 3.594 1.416 0.342 0.469 0.800 0.600 N 1.090 Z: 6 2.958 1.274 0.520 0.434 1.000 1.000 O 0.732 Z: 6 4.217 1.698 0.568 0.609 0.600 0.600 N 1.065 Z: 6 2.633 1.642 0.225 0.302 0.600 0.600 O 1.216 6 residues pruned to eliminate duplicates 6 0.853 1.442 0.210 0.531 1.000 0.600 CB 0.212 ? Z: 6 4.232 1.680 0.200 0.557 0.800 0.600 CB 1.110 Z: 6 2.506 1.392 0.497 0.432 0.600 0.600 O 0.962 Z: 8 3.200 1.759 0.018 0.237 0.714 0.429 CB 1.283 6 residues pruned to eliminate duplicates Z: 9 4.254 1.553 0.361 0.715 0.875 0.625 CB 0.670 Z: 8 3.902 1.235 0.370 0.656 0.857 0.571 N 0.880 Z: 9 5.925 1.618 0.238 0.736 0.875 0.500 CB 0.967 Z: 6 2.297 1.448 0.426 0.409 0.600 0.400 CB 0.912 Z: 6 3.833 1.667 0.058 0.590 0.800 0.600 CB 1.114 Z: 6 4.124 1.387 0.646 0.561 0.800 0.200 CB 0.952 Z: 8 5.835 1.577 0.776 0.437 0.714 0.571 CB 1.176 Z: 8 3.619 1.754 0.379 0.142 0.857 0.286 CB 1.028 Z: 6 4.444 1.338 0.387 0.638 1.000 0.800 CB 0.941 Z: 8 5.841 1.555 0.579 0.819 0.857 0.714 N 0.796 Z: 6 3.286 1.299 0.612 0.294 1.000 0.400 CB 0.884 Z: 8 4.001 1.644 0.536 0.343 0.571 0.571 N 1.243 8 residues pruned to eliminate duplicates Z: 6 3.927 1.365 0.671 0.433 1.000 0.600 CB 0.825 Z: 6 4.609 1.990 -0.120 0.848 1.000 0.800 CB 0.873 6 residues pruned to eliminate duplicates Z: 8 2.898 1.301 0.351 0.284 1.000 0.286 O 0.796 6 1.713 1.851 0.182 0.165 0.600 0.200 CB 0.878 ? Z: 8 3.905 1.542 0.609 0.367 0.714 0.714 CB 0.960 Z: 11 3.075 1.545 0.458 0.400 0.700 0.400 CB 0.685 Z: 8 5.332 1.635 0.831 0.607 0.714 0.429 CB 0.852 7 residues pruned to eliminate duplicates Z: 6 5.097 1.801 0.067 0.645 0.800 0.600 N 1.295 6 residues pruned to eliminate duplicates Z: 10 2.377 1.353 0.050 0.309 0.667 0.333 N 1.034 Z: 7 6.399 1.521 0.508 0.837 0.833 0.500 CB 1.023 Z: 13 10.526 1.492 0.495 0.827 0.917 0.750 O 1.120 7 residues pruned to eliminate duplicates Z: 6 2.026 1.678 0.381 0.361 0.600 0.400 CB 0.757 Z: 11 4.840 1.517 0.502 0.281 0.800 0.500 O 1.076 6 residues pruned to eliminate duplicates Z: 8 7.939 1.826 0.427 0.504 0.857 0.286 CB 1.338 Z: 6 2.762 1.167 0.852 0.460 0.800 0.600 CB 0.744 Z: 9 6.033 1.883 0.087 0.364 0.875 0.625 CB 1.379 17 residues pruned to eliminate duplicates Z: 6 2.629 1.472 0.870 0.281 0.800 0.400 CB 0.684 Z: 9 3.333 1.453 0.828 0.250 0.750 0.500 CB 0.789 Z: 9 6.819 1.674 0.397 0.637 1.000 0.500 CB 0.907 9 residues pruned to eliminate duplicates Z: 9 2.960 1.256 0.600 0.305 0.750 0.500 N 0.862 6 1.502 1.329 0.109 0.255 0.600 0.400 CB 1.007 ? Z: 7 2.166 1.281 0.309 0.419 0.667 0.500 C 0.861 Z: 9 3.165 1.607 0.378 0.258 0.625 0.375 CB 1.067 Z: 8 3.457 1.645 0.196 0.346 0.714 0.571 CB 1.100 8 residues pruned to eliminate duplicates Z: 13 3.417 1.374 0.730 0.212 0.583 0.250 N 0.999 Z: 6 3.351 1.918 0.686 0.694 0.600 0.600 CB 0.647 6 residues pruned to eliminate duplicates Z: 6 2.936 1.620 0.384 0.294 0.600 0.400 O 1.229 Z: 7 3.939 1.556 0.119 0.331 1.000 0.333 CB 1.113 7 residues pruned to eliminate duplicates Z: 6 4.015 1.820 -0.233 0.578 1.000 0.400 CB 1.193 Z: 8 10.421 2.123 0.353 0.492 0.857 0.429 CB 1.613 11 residues pruned to eliminate duplicates Z: 7 2.634 1.632 0.031 0.219 0.833 0.333 CB 1.066 Z: 14 5.032 1.651 0.097 0.288 0.846 0.154 CB 1.156 Z: 10 4.351 1.560 0.345 0.283 0.778 0.333 N 1.134 Z: 7 2.579 1.467 0.356 0.556 0.833 0.500 CB 0.601 Z: 13 4.820 1.647 0.366 0.233 0.750 0.583 N 1.125 7 1.738 1.503 0.294 0.083 0.667 0.500 CB 0.938 ? Using tripeptides from previous cycle as seeds Z: 6 3.014 1.468 0.312 0.442 0.800 0.400 CB 0.928 Z: 7 6.234 1.728 0.588 0.623 0.667 0.333 CB 1.239 13 residues pruned to eliminate duplicates Z: 9 6.006 1.734 0.494 0.329 0.750 0.000 CB 1.317 14 residues pruned to eliminate duplicates Z: 6 6.021 2.047 0.197 0.307 0.800 0.600 CB 1.701 8 residues pruned to eliminate duplicates Z: 6 3.909 1.573 0.544 0.285 0.800 0.400 O 1.146 5 residues pruned to eliminate duplicates Z: 6 6.071 1.567 0.269 0.668 1.000 0.400 N 1.169 6 residues pruned to eliminate duplicates Z: 6 6.221 1.753 0.015 0.583 1.000 0.600 N 1.443 6 residues pruned to eliminate duplicates Z: 6 8.551 1.945 0.167 0.567 1.000 0.200 N 1.580 7 residues pruned to eliminate duplicates Z: 8 6.984 1.434 0.520 0.658 1.000 0.429 CB 1.046 16 residues pruned to eliminate duplicates Z: 8 3.358 1.532 0.357 0.355 0.714 0.571 N 1.000 8 residues pruned to eliminate duplicates Z: 13 8.772 1.863 0.300 0.368 0.833 0.500 N 1.446 11 residues pruned to eliminate duplicates Z: 6 3.799 1.830 0.872 0.334 0.400 0.400 CB 1.486 Z: 7 5.395 1.567 0.306 0.565 0.833 0.333 N 1.212 Z: 10 9.412 1.557 0.329 0.718 1.000 0.667 N 1.245 6 residues pruned to eliminate duplicates Z: 6 6.100 1.478 0.413 0.684 1.000 0.200 N 1.103 6 residues pruned to eliminate duplicates Z: 8 2.681 1.789 0.094 0.233 0.571 0.286 CB 1.236 Z: 9 5.795 1.792 0.395 0.470 0.625 0.375 CB 1.351 17 residues pruned to eliminate duplicates Z: 8 3.515 1.810 0.279 0.313 0.571 0.429 CB 1.234 Z: 6 5.362 1.506 0.426 0.410 1.000 0.200 N 1.228 7 residues pruned to eliminate duplicates Z: 6 9.969 1.624 0.839 0.825 1.000 0.600 CB 1.127 Z: 7 5.910 1.590 0.632 0.562 0.833 0.333 O 1.051 7 residues pruned to eliminate duplicates Z: 6 15.475 2.133 0.884 0.563 1.000 0.800 CB 1.620 Z: 6 12.303 2.133 0.472 0.677 1.000 0.800 CB 1.489 6 residues pruned to eliminate duplicates Z: 6 4.014 1.808 0.125 0.250 1.000 0.400 N 1.176 12 residues pruned to eliminate duplicates Z: 7 6.265 1.633 0.420 0.658 0.833 0.167 CB 1.144 6 residues pruned to eliminate duplicates Z: 8 9.576 1.700 0.587 0.789 1.000 0.714 CB 1.041 9 residues pruned to eliminate duplicates Z: 10 4.918 1.551 0.308 0.571 0.778 0.333 CB 0.970 10 residues pruned to eliminate duplicates Z: 12 5.421 1.548 0.396 0.518 0.818 0.364 CB 0.908 12 residues pruned to eliminate duplicates Z: 6 5.894 1.647 0.477 0.474 1.000 0.600 CB 1.112 5 residues pruned to eliminate duplicates Z: 9 10.551 1.758 0.307 0.765 0.875 0.875 N 1.467 9 residues pruned to eliminate duplicates Z: 11 11.073 1.618 0.522 0.858 1.000 0.800 N 1.047 11 residues pruned to eliminate duplicates Z: 7 4.664 1.681 0.018 0.527 0.833 0.167 N 1.299 Z: 10 10.109 1.635 0.265 0.830 1.000 0.889 CB 1.224 7 residues pruned to eliminate duplicates Z: 11 7.015 1.449 0.195 0.737 0.900 0.400 CB 1.150 11 residues pruned to eliminate duplicates Z: 7 9.020 1.779 0.435 0.825 1.000 0.833 CB 1.089 8 residues pruned to eliminate duplicates Z: 7 10.305 1.590 0.812 0.743 1.000 0.667 CB 1.174 6 residues pruned to eliminate duplicates Z: 10 11.302 1.688 0.598 0.660 0.889 0.333 CB 1.354 10 residues pruned to eliminate duplicates Z: 6 3.176 1.386 0.396 0.496 0.800 0.600 O 0.921 6 residues pruned to eliminate duplicates Z: 11 9.892 1.613 0.520 0.658 1.000 0.300 CB 1.102 10 residues pruned to eliminate duplicates Z: 7 3.489 1.622 -0.018 0.589 1.000 0.833 O 0.821 Z: 7 4.763 1.567 0.272 0.563 0.833 0.333 O 1.102 7 residues pruned to eliminate duplicates Z: 7 4.288 1.674 0.040 0.546 1.000 0.333 O 0.960 7 residues pruned to eliminate duplicates Z: 9 5.757 1.581 0.411 0.401 0.875 0.375 O 1.158 7 residues pruned to eliminate duplicates Z: 8 10.621 1.916 0.362 0.676 1.000 0.429 CB 1.308 Z: 8 6.386 1.877 0.311 0.625 0.857 0.571 CB 1.017 8 residues pruned to eliminate duplicates Z: 8 5.579 1.862 0.051 0.336 0.857 0.286 N 1.505 8 residues pruned to eliminate duplicates Z: 7 9.739 1.990 0.543 0.698 0.833 0.333 CB 1.297 7 residues pruned to eliminate duplicates Z: 7 8.420 2.005 0.454 0.592 1.000 0.500 CB 1.080 7 residues pruned to eliminate duplicates Z: 10 6.110 1.709 0.480 0.507 0.667 0.444 CB 1.200 16 residues pruned to eliminate duplicates Z: 9 6.291 1.804 0.512 0.551 0.625 0.375 CB 1.242 9 residues pruned to eliminate duplicates Z: 9 6.256 1.817 0.678 0.330 0.625 0.250 CB 1.398 Z: 13 10.497 1.644 0.340 0.704 1.000 0.583 O 1.143 9 residues pruned to eliminate duplicates Z: 11 8.466 1.683 0.402 0.636 0.800 0.400 CB 1.249 11 residues pruned to eliminate duplicates Z: 12 12.791 1.945 0.344 0.651 0.818 0.545 CB 1.567 22 residues pruned to eliminate duplicates Z: 6 5.839 1.810 -0.026 0.630 1.000 0.200 N 1.311 6 residues pruned to eliminate duplicates Z: 11 9.529 1.870 0.262 0.674 0.800 0.800 N 1.360 11 residues pruned to eliminate duplicates Z: 11 8.615 1.858 0.629 0.452 0.700 0.300 N 1.351 18 residues pruned to eliminate duplicates Z: 8 24.616 2.296 0.645 0.876 1.000 1.000 CB 1.790 8 residues pruned to eliminate duplicates Z: 8 17.938 2.282 0.422 0.818 0.857 0.857 CB 1.850 8 residues pruned to eliminate duplicates Z: 8 20.075 2.193 0.572 0.844 0.857 0.714 CB 1.910 8 residues pruned to eliminate duplicates Z: 10 6.780 1.861 0.254 0.585 0.667 0.444 CB 1.338 10 residues pruned to eliminate duplicates Z: 8 11.622 2.007 0.645 0.570 0.857 0.571 CB 1.451 8 residues pruned to eliminate duplicates Z: 6 3.510 1.640 0.487 0.398 0.600 0.000 O 1.195 6 residues pruned to eliminate duplicates Z: 9 8.583 2.097 0.399 0.310 0.875 0.500 CB 1.460 13 residues pruned to eliminate duplicates Z: 7 7.373 1.878 0.492 0.424 0.833 0.667 N 1.395 8 residues pruned to eliminate duplicates Z: 6 4.374 1.777 0.678 0.225 0.800 0.200 CB 1.131 Z: 8 14.592 1.841 1.012 0.502 1.000 0.429 N 1.486 5 residues pruned to eliminate duplicates Z: 8 14.026 1.879 0.841 0.564 1.000 0.714 CB 1.440 21 residues pruned to eliminate duplicates Z: 9 10.115 1.531 0.888 0.728 0.875 0.375 CB 1.152 7 residues pruned to eliminate duplicates Z: 6 9.532 1.635 1.190 0.559 1.000 0.400 CB 1.124 5 residues pruned to eliminate duplicates Z: 8 9.323 1.783 0.287 0.646 1.000 0.857 O 1.341 Z: 18 8.377 1.708 0.256 0.555 0.882 0.588 CB 1.018 23 residues pruned to eliminate duplicates Z: 9 18.247 1.842 0.796 0.833 1.000 0.875 CB 1.462 16 residues pruned to eliminate duplicates Z: 9 14.171 1.867 0.545 0.846 0.875 0.750 N 1.475 9 residues pruned to eliminate duplicates Z: 9 16.061 1.804 0.716 0.784 1.000 0.500 N 1.428 9 residues pruned to eliminate duplicates Z: 15 10.128 1.669 0.333 0.449 0.929 0.571 CB 1.380 6 residues pruned to eliminate duplicates Z: 11 11.611 1.669 0.306 0.797 1.000 0.800 O 1.299 11 residues pruned to eliminate duplicates Z: 7 7.951 1.883 0.557 0.625 0.833 0.667 CB 1.181 7 residues pruned to eliminate duplicates Z: 10 6.837 1.556 0.373 0.627 0.778 0.667 O 1.218 10 residues pruned to eliminate duplicates Z: 10 5.946 1.456 0.258 0.697 0.889 0.667 N 1.017 10 residues pruned to eliminate duplicates Z: 7 11.360 1.952 0.310 0.779 1.000 0.833 CB 1.418 6 residues pruned to eliminate duplicates Z: 6 16.438 1.955 0.789 0.867 1.000 0.800 O 1.538 5 residues pruned to eliminate duplicates Z: 7 11.441 1.946 0.487 0.849 1.000 0.833 CB 1.196 7 residues pruned to eliminate duplicates Z: 9 12.061 1.870 0.748 0.738 1.000 0.750 CB 1.054 9 residues pruned to eliminate duplicates Z: 9 9.946 1.864 0.639 0.711 0.875 0.375 CB 1.086 9 residues pruned to eliminate duplicates Z: 9 3.116 1.858 0.281 0.152 0.750 0.375 CB 0.947 Z: 15 7.211 2.059 -0.020 0.529 0.714 0.500 CB 1.300 Z: 6 7.386 1.582 0.900 0.467 0.800 0.400 O 1.421 6 residues pruned to eliminate duplicates Z: 7 5.361 2.103 -0.126 0.762 0.667 0.167 CB 1.415 12 residues pruned to eliminate duplicates Z: 6 4.582 1.461 0.646 0.352 1.000 0.600 N 1.000 6 residues pruned to eliminate duplicates Z: 6 7.411 1.653 0.908 0.632 0.800 0.800 N 1.160 Z: 7 6.389 1.626 0.568 0.713 0.833 0.500 N 1.013 7 residues pruned to eliminate duplicates Z: 10 6.777 1.632 0.691 0.552 0.667 0.333 CB 1.167 8 residues pruned to eliminate duplicates Z: 13 13.472 1.684 0.577 0.698 1.000 0.833 O 1.222 12 residues pruned to eliminate duplicates Z: 10 8.499 1.835 0.642 0.589 0.778 0.778 CB 1.110 10 residues pruned to eliminate duplicates Z: 10 8.149 1.742 0.450 0.429 0.889 0.333 N 1.303 10 residues pruned to eliminate duplicates Z: 8 8.271 1.900 0.443 0.551 0.714 0.571 O 1.519 8 residues pruned to eliminate duplicates Z: 10 9.473 1.852 0.540 0.495 0.778 0.222 O 1.430 10 residues pruned to eliminate duplicates Z: 9 9.307 1.774 0.520 0.570 0.875 0.875 N 1.303 9 residues pruned to eliminate duplicates Z: 12 7.644 1.826 0.268 0.503 0.727 0.545 N 1.365 12 residues pruned to eliminate duplicates Z: 9 7.047 1.771 0.501 0.623 1.000 0.750 N 0.834 9 residues pruned to eliminate duplicates Z: 9 3.252 1.475 0.419 0.263 0.750 0.250 CB 0.960 Z: 6 4.778 1.567 0.499 0.315 1.000 0.600 CB 1.116 5 residues pruned to eliminate duplicates 239 residues left after pruning, divided into chains as follows: A: 12 B: 12 C: 6 D: 8 E: 10 F: 6 G: 6 H: 6 I: 6 J: 8 K: 8 L: 6 M: 11 N: 6 O: 6 P: 7 Q: 10 R: 11 S: 7 T: 8 U: 12 V: 8 W: 10 X: 10 Y: 8 Z: 14 Z: 17 CC for partial structure against native data = 13.82 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.450, Connect. = 0.565 for dens.mod. cycle 1 = 0.300, Contrast = 0.511, Connect. = 0.583 for dens.mod. cycle 2 = 0.300, Contrast = 0.559, Connect. = 0.626 for dens.mod. cycle 3 = 0.300, Contrast = 0.561, Connect. = 0.640 for dens.mod. cycle 4 = 0.300, Contrast = 0.562, Connect. = 0.648 for dens.mod. cycle 5 = 0.300, Contrast = 0.563, Connect. = 0.654 for dens.mod. cycle 6 = 0.300, Contrast = 0.563, Connect. = 0.658 for dens.mod. cycle 7 = 0.300, Contrast = 0.562, Connect. = 0.661 for dens.mod. cycle 8 = 0.300, Contrast = 0.562, Connect. = 0.665 for dens.mod. cycle 9 = 0.300, Contrast = 0.562, Connect. = 0.667 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2613 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 626 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 5.251 1.780 0.201 0.451 0.833 0.667 CB 1.265 B: 10 4.960 1.926 0.227 0.251 0.667 0.333 CB 1.398 C: 8 4.501 1.950 0.050 0.306 0.714 0.429 O 1.445 D: 6 5.157 1.933 0.557 0.533 0.600 0.600 CB 1.236 E: 12 5.136 1.871 0.283 0.292 0.636 0.364 CB 1.280 10 residues pruned to eliminate duplicates F: 9 18.886 2.087 0.441 0.894 1.000 0.875 CB 1.593 G: 10 4.156 1.773 0.663 0.394 0.778 0.333 CB 0.676 H: 7 3.057 2.028 0.410 0.577 0.833 0.500 CB 0.486 I: 6 7.156 1.847 0.326 0.760 1.000 0.600 CB 1.037 J: 6 4.914 1.603 0.298 0.672 0.800 0.800 CB 1.126 K: 6 6.317 1.900 -0.043 0.688 1.000 1.000 CB 1.308 L: 9 9.183 2.023 0.190 0.728 0.875 0.750 CB 1.255 9 residues pruned to eliminate duplicates M: 9 2.820 1.540 0.450 0.191 0.750 0.250 N 0.861 N: 7 5.810 2.049 0.047 0.706 0.833 0.667 CB 1.100 O: 8 2.126 1.643 0.290 0.314 0.571 0.429 CB 0.815 7 1.910 1.689 0.118 0.244 0.667 0.500 CB 0.832 ? P: 9 8.014 1.894 0.455 0.398 0.875 0.500 CB 1.309 8 residues pruned to eliminate duplicates Q: 13 6.965 1.711 0.355 0.390 0.750 0.500 CB 1.298 R: 6 3.664 1.914 0.328 0.458 0.600 0.600 CB 1.122 S: 9 4.039 1.747 0.390 0.401 0.750 0.500 CB 0.870 7 residues pruned to eliminate duplicates T: 6 7.011 1.884 0.602 0.559 0.800 0.600 CB 1.227 U: 6 7.511 1.896 0.654 0.623 0.800 0.400 CB 1.193 V: 6 4.382 1.697 0.374 0.295 0.800 0.600 N 1.322 W: 11 4.120 1.781 0.580 0.259 0.700 0.400 CB 0.871 17 residues pruned to eliminate duplicates X: 8 3.834 1.796 0.264 0.206 0.714 0.286 N 1.266 4 residues pruned to eliminate duplicates Y: 6 2.339 1.304 0.409 0.495 0.800 0.600 CB 0.715 Z: 9 7.209 1.933 0.412 0.417 0.750 0.625 CB 1.358 9 residues pruned to eliminate duplicates 6 1.418 1.635 0.384 0.276 0.600 0.200 CB 0.602 ? Z: 9 4.983 1.628 0.161 0.223 0.875 0.375 CB 1.474 Z: 6 9.411 1.919 0.399 0.662 1.000 0.600 CB 1.349 5 residues pruned to eliminate duplicates Z: 6 2.792 1.818 0.316 0.276 0.600 0.600 CB 1.121 Z: 10 4.720 1.619 0.352 0.434 0.778 0.778 CB 0.989 7 residues pruned to eliminate duplicates Z: 6 4.063 1.603 0.868 0.278 0.600 0.200 O 1.300 Z: 8 4.071 1.855 0.108 0.391 0.714 0.571 CB 1.176 Z: 11 11.089 1.655 0.207 0.701 1.000 0.800 CB 1.462 6 residues pruned to eliminate duplicates Z: 9 4.515 1.879 0.413 0.290 0.500 0.375 O 1.523 Z: 7 3.657 1.540 0.121 0.713 1.000 0.667 CB 0.713 Z: 8 4.776 1.808 0.029 0.375 0.857 0.571 N 1.294 Z: 7 6.844 1.842 0.247 0.345 1.000 0.667 N 1.440 Z: 8 2.261 1.533 0.604 0.457 0.714 0.429 CB 0.509 Z: 12 7.236 1.890 0.024 0.375 0.909 0.364 CB 1.418 18 residues pruned to eliminate duplicates Z: 7 5.833 1.909 0.311 0.648 0.833 0.500 CB 0.995 Z: 7 5.169 1.522 0.036 0.769 1.000 0.667 CB 1.055 Z: 7 2.660 1.448 -0.171 0.377 0.833 0.667 O 1.238 Z: 10 11.054 1.977 0.181 0.502 1.000 0.667 CB 1.574 8 residues pruned to eliminate duplicates 6 1.949 1.468 -0.002 0.477 0.600 0.600 CB 1.016 ? Z: 11 7.832 1.622 0.482 0.566 0.800 0.600 N 1.208 11 residues pruned to eliminate duplicates 6 1.859 1.499 0.083 0.343 0.600 0.400 CB 1.013 ? Z: 8 7.555 1.844 0.435 0.407 0.857 0.286 O 1.388 8 residues pruned to eliminate duplicates Z: 8 6.156 1.568 0.356 0.698 0.857 0.571 CB 1.066 Z: 9 7.807 1.878 0.401 0.561 0.875 0.625 CB 1.130 Z: 16 4.085 1.370 0.452 0.125 0.733 0.267 N 1.157 Z: 9 5.404 1.741 0.350 0.395 0.750 0.375 N 1.211 Z: 10 4.301 1.448 0.330 0.279 0.889 0.556 CB 1.075 Z: 14 7.332 1.720 0.099 0.499 0.923 0.538 CB 1.166 Z: 7 6.375 1.713 0.083 0.781 1.000 0.667 CB 1.095 Z: 6 4.256 1.606 0.204 0.461 0.800 0.400 O 1.281 Z: 7 6.350 1.870 -0.006 0.439 1.000 0.667 O 1.485 Z: 8 2.351 1.534 0.441 0.470 0.571 0.429 CB 0.726 Z: 6 2.301 1.372 0.742 0.427 0.600 0.400 CB 0.774 Z: 6 3.404 1.467 0.567 0.303 0.600 0.400 CA 1.375 Z: 9 9.286 2.114 0.040 0.587 1.000 0.625 CB 1.374 Z: 12 4.086 1.408 0.529 0.330 0.636 0.364 CB 1.083 Z: 6 6.229 1.683 0.239 0.764 0.800 0.800 O 1.322 6 residues pruned to eliminate duplicates Z: 9 3.732 1.575 0.428 0.282 0.625 0.500 CB 1.201 Z: 6 4.291 1.900 -0.087 0.420 0.800 0.200 N 1.503 6 residues pruned to eliminate duplicates Z: 11 4.309 1.701 0.442 0.258 0.600 0.300 CB 1.221 Z: 9 3.878 1.712 0.188 0.440 0.750 0.500 CB 0.956 Z: 11 3.383 1.452 0.175 0.360 0.700 0.400 N 1.042 Z: 7 3.999 1.829 -0.146 0.374 0.833 0.667 O 1.436 7 residues pruned to eliminate duplicates Z: 9 6.804 1.908 0.303 0.376 0.750 0.500 CB 1.473 Z: 8 4.275 1.579 0.495 0.480 0.571 0.571 O 1.222 8 residues pruned to eliminate duplicates Z: 8 5.718 1.441 0.392 0.704 1.000 0.429 CB 0.895 Z: 9 4.277 1.670 0.582 0.352 0.625 0.375 CB 1.075 Z: 12 2.969 1.462 0.442 0.092 0.636 0.273 CB 1.127 Z: 6 3.646 1.438 0.673 0.697 0.800 0.600 CB 0.708 Z: 9 4.332 1.440 0.414 0.306 0.875 0.750 O 1.066 Z: 7 3.345 1.733 0.155 0.342 0.833 0.333 N 0.972 7 residues pruned to eliminate duplicates Z: 10 3.921 1.514 0.331 0.352 0.889 0.444 CB 0.857 Z: 11 5.973 1.643 0.533 0.454 0.700 0.400 CB 1.123 Z: 7 3.971 1.596 0.322 0.721 1.000 0.333 CB 0.630 6 1.285 1.232 0.597 0.362 0.600 0.400 CB 0.565 ? Z: 12 3.265 1.619 0.347 0.168 0.727 0.364 CB 0.930 6 1.963 1.237 0.874 0.394 0.600 0.400 N 0.706 ? Z: 12 7.320 1.651 0.617 0.333 0.727 0.545 N 1.365 19 residues pruned to eliminate duplicates Z: 6 5.303 1.947 0.271 0.673 0.800 0.400 CB 1.022 Z: 7 7.447 1.428 0.523 0.835 1.000 1.000 CB 1.048 Z: 7 2.832 1.091 0.949 0.500 0.667 0.500 N 0.816 Z: 9 7.048 1.629 0.479 0.424 0.875 0.875 N 1.279 Z: 8 4.483 1.713 0.168 0.325 0.714 0.429 O 1.438 6 residues pruned to eliminate duplicates Z: 9 2.418 1.463 0.289 0.298 0.625 0.500 CB 0.909 Z: 6 2.688 1.407 0.277 0.481 0.800 0.600 CB 0.853 Z: 10 3.283 1.629 0.219 0.286 0.667 0.556 O 1.052 Z: 6 6.003 1.223 1.303 0.866 1.000 1.000 N 0.698 Z: 8 11.773 1.678 0.638 0.627 1.000 0.571 N 1.437 7 residues pruned to eliminate duplicates Z: 8 2.780 1.581 0.475 0.205 0.571 0.286 O 1.118 8 residues pruned to eliminate duplicates Z: 8 4.014 1.411 0.422 0.343 0.857 0.429 CB 1.046 Z: 7 4.935 1.330 0.439 0.616 1.000 0.500 O 0.944 Z: 8 2.482 1.695 -0.068 0.375 0.714 0.571 CB 0.950 Z: 6 3.963 1.423 0.546 0.799 1.000 1.000 O 0.621 Z: 7 3.659 1.467 0.784 0.340 0.667 0.500 CB 1.018 Z: 8 3.796 1.385 0.892 0.325 0.571 0.429 CB 1.161 Z: 6 5.987 1.619 0.745 0.483 0.800 0.600 N 1.205 Z: 12 3.841 1.646 0.629 0.186 0.545 0.364 CB 1.155 Z: 12 5.559 1.614 0.468 0.554 0.727 0.727 CB 0.923 Z: 8 3.402 1.625 0.412 0.266 0.714 0.286 O 1.024 Z: 7 5.023 1.609 0.316 0.386 0.833 0.500 CB 1.311 Z: 8 2.381 1.491 0.453 0.071 0.571 0.286 CB 1.272 Z: 10 2.411 1.395 0.237 0.214 0.667 0.111 CB 0.979 Z: 7 2.141 1.287 0.099 0.397 0.833 0.500 N 0.827 Z: 6 2.448 1.698 0.100 0.346 0.800 0.200 CB 0.866 6 residues pruned to eliminate duplicates Z: 18 5.210 1.462 0.377 0.284 0.706 0.294 CB 1.135 Z: 6 3.027 1.189 0.211 0.800 0.800 0.800 O 0.904 Z: 11 2.551 1.538 0.259 0.254 0.600 0.400 CB 0.921 Z: 6 2.791 1.403 0.407 0.381 0.800 0.400 CB 0.897 Z: 7 3.654 1.725 -0.095 0.539 0.667 0.333 N 1.378 Z: 6 3.329 1.488 0.265 0.322 0.800 0.800 CB 1.201 Z: 7 4.658 1.402 0.472 0.408 0.833 0.500 C 1.218 Z: 6 2.436 1.210 0.572 0.282 0.800 0.400 N 0.916 Z: 7 2.783 1.538 0.747 0.353 0.667 0.500 CB 0.743 Z: 7 3.592 1.605 0.354 0.245 0.667 0.333 N 1.359 6 1.457 1.220 0.298 0.274 0.600 0.400 CB 0.886 ? 6 1.996 1.169 0.270 0.472 1.000 0.600 CB 0.618 ? Z: 7 4.210 1.604 0.369 0.350 1.000 0.333 CB 0.920 Z: 7 3.179 1.748 0.316 0.366 0.500 0.500 CB 1.304 Z: 6 6.004 1.888 0.628 0.467 0.800 0.800 CB 1.129 8 residues pruned to eliminate duplicates Z: 7 2.645 1.546 0.466 0.339 0.667 0.333 N 0.851 Using tripeptides from previous cycle as seeds Z: 7 3.560 1.685 0.841 0.218 0.500 0.167 N 1.304 7 residues pruned to eliminate duplicates Z: 11 8.015 1.942 0.205 0.497 0.800 0.400 N 1.358 11 residues pruned to eliminate duplicates Z: 6 5.553 1.666 0.649 0.461 0.800 0.600 N 1.176 6 residues pruned to eliminate duplicates Z: 6 10.114 2.281 0.333 0.746 0.800 0.800 CB 1.493 6 residues pruned to eliminate duplicates Z: 9 11.969 2.130 0.509 0.581 0.875 0.625 CB 1.392 9 residues pruned to eliminate duplicates 6 1.765 1.442 0.022 0.133 0.800 0.600 CB 1.057 ? Z: 7 3.469 1.440 0.390 0.325 0.833 0.333 N 1.029 Z: 6 6.032 1.500 0.705 0.489 1.000 0.800 O 1.066 Z: 9 4.904 1.687 0.279 0.476 0.750 0.375 CB 1.097 Z: 7 6.921 1.763 0.370 0.498 0.833 0.333 N 1.407 7 residues pruned to eliminate duplicates Z: 8 3.314 1.597 0.080 0.689 0.857 0.571 CB 0.712 17 residues pruned to eliminate duplicates Z: 8 3.367 1.884 0.099 0.291 0.714 0.286 CB 1.087 16 residues pruned to eliminate duplicates Z: 10 4.189 1.697 0.175 0.353 0.778 0.444 CB 1.056 9 residues pruned to eliminate duplicates Z: 7 6.835 1.640 0.363 0.549 1.000 0.833 CB 1.190 7 residues pruned to eliminate duplicates Z: 7 4.588 1.540 1.013 0.458 0.667 0.000 N 0.946 Z: 9 5.736 1.773 0.492 0.413 0.750 0.250 CB 1.119 14 residues pruned to eliminate duplicates Z: 6 4.168 1.980 0.569 0.511 0.600 0.200 CB 0.989 Z: 6 4.413 1.899 0.589 0.437 0.600 0.200 O 1.164 Z: 6 8.257 1.911 0.599 0.561 0.800 0.400 CB 1.423 6 residues pruned to eliminate duplicates Z: 6 9.717 1.914 0.617 0.785 0.800 0.400 N 1.366 18 residues pruned to eliminate duplicates 6 1.446 1.390 0.126 0.235 0.800 0.200 O 0.703 ? Z: 6 6.674 1.700 0.267 0.479 1.000 0.800 CB 1.416 Z: 6 6.222 1.847 0.322 0.589 0.800 0.200 CB 1.309 Z: 6 6.093 1.660 0.909 0.311 0.800 0.600 O 1.325 5 residues pruned to eliminate duplicates Z: 6 4.779 1.893 0.394 0.474 0.600 0.200 CB 1.387 6 residues pruned to eliminate duplicates Z: 7 9.129 1.826 0.606 0.371 1.000 0.500 CB 1.459 7 residues pruned to eliminate duplicates Z: 6 5.798 1.544 0.665 0.651 0.800 0.800 N 1.095 Z: 6 5.584 1.435 0.997 0.404 0.800 0.600 CA 1.204 6 residues pruned to eliminate duplicates Z: 6 4.424 1.542 0.549 0.436 0.800 0.200 CB 1.106 Z: 7 3.749 1.435 0.479 0.464 0.833 0.333 O 0.897 5 residues pruned to eliminate duplicates Z: 8 4.600 1.324 0.536 0.568 1.000 0.571 O 0.801 7 residues pruned to eliminate duplicates Z: 8 4.216 1.267 0.551 0.526 0.857 0.571 N 0.922 7 residues pruned to eliminate duplicates Z: 8 5.421 1.515 0.188 0.545 1.000 0.429 O 1.089 4 residues pruned to eliminate duplicates Z: 7 8.742 1.726 0.344 0.699 1.000 0.500 CB 1.283 8 residues pruned to eliminate duplicates Z: 6 4.299 1.554 0.183 0.432 0.800 0.400 CB 1.402 Z: 6 4.756 1.652 0.255 0.550 1.000 0.600 N 0.977 Z: 7 4.204 1.417 0.619 0.593 0.833 0.500 CB 0.821 7 residues pruned to eliminate duplicates Z: 10 3.845 1.513 0.129 0.308 0.778 0.111 CB 1.194 6 residues pruned to eliminate duplicates Z: 8 4.203 1.515 -0.052 0.652 1.000 0.571 CB 0.960 10 residues pruned to eliminate duplicates Z: 12 7.420 1.404 0.249 0.720 1.000 0.636 CB 1.046 9 residues pruned to eliminate duplicates Z: 9 6.743 1.340 0.482 0.815 1.000 0.750 N 0.913 8 residues pruned to eliminate duplicates Z: 12 11.441 1.488 0.493 0.860 1.000 0.727 CB 1.142 13 residues pruned to eliminate duplicates Z: 10 10.600 1.626 0.278 0.799 1.000 0.889 N 1.308 10 residues pruned to eliminate duplicates Z: 8 2.628 1.430 0.154 0.331 0.714 0.429 CB 1.014 8 residues pruned to eliminate duplicates Z: 6 4.704 1.802 0.091 0.432 0.800 0.600 CB 1.434 Z: 11 6.302 1.523 0.013 0.628 0.900 0.400 CB 1.272 5 residues pruned to eliminate duplicates Z: 6 6.178 1.943 -0.077 0.844 1.000 1.000 CB 1.146 7 residues pruned to eliminate duplicates Z: 7 4.576 1.743 -0.010 0.694 0.833 0.667 CB 1.089 Z: 10 9.578 1.691 0.406 0.783 1.000 0.889 CB 1.047 18 residues pruned to eliminate duplicates Z: 9 7.502 1.632 0.442 0.644 0.875 0.625 CB 1.126 10 residues pruned to eliminate duplicates Z: 10 8.143 1.723 0.600 0.686 0.778 0.556 CB 1.067 8 residues pruned to eliminate duplicates Z: 10 6.809 1.556 0.798 0.636 0.889 0.556 CB 0.803 10 residues pruned to eliminate duplicates Z: 12 5.286 1.665 0.488 0.317 0.727 0.273 O 1.083 Z: 7 5.307 1.740 0.206 0.416 1.000 0.167 O 1.127 7 residues pruned to eliminate duplicates Z: 7 2.306 1.702 0.097 0.136 0.667 0.167 N 1.189 7 residues pruned to eliminate duplicates Z: 6 3.294 1.575 0.397 0.438 0.800 0.400 CB 0.892 Z: 7 2.984 1.413 0.371 0.616 0.667 0.500 N 0.845 4 residues pruned to eliminate duplicates Z: 8 7.165 1.671 0.384 0.709 1.000 0.714 CB 0.968 9 residues pruned to eliminate duplicates Z: 7 8.385 1.861 0.538 0.597 0.833 0.500 O 1.309 Z: 8 6.473 1.759 0.418 0.677 0.857 0.429 O 0.972 7 residues pruned to eliminate duplicates Z: 10 8.487 1.921 0.138 0.735 0.778 0.556 O 1.347 11 residues pruned to eliminate duplicates Z: 11 11.279 1.869 0.299 0.740 0.800 0.700 CB 1.482 11 residues pruned to eliminate duplicates Z: 8 9.085 1.492 0.506 0.857 1.000 0.571 CB 1.126 8 residues pruned to eliminate duplicates Z: 11 9.777 1.863 0.274 0.653 0.800 0.600 CB 1.412 12 residues pruned to eliminate duplicates Z: 7 7.310 1.638 0.380 0.829 1.000 0.667 CB 0.993 6 residues pruned to eliminate duplicates Z: 10 12.100 1.829 0.461 0.727 0.889 0.667 CB 1.384 10 residues pruned to eliminate duplicates Z: 10 9.188 1.810 0.704 0.676 0.667 0.667 CB 1.267 10 residues pruned to eliminate duplicates Z: 9 18.599 2.201 0.645 0.695 0.875 0.500 O 1.737 9 residues pruned to eliminate duplicates Z: 8 20.880 2.292 0.639 0.785 0.857 0.857 CB 1.907 8 residues pruned to eliminate duplicates Z: 11 8.570 1.908 0.289 0.561 0.800 0.500 CB 1.298 11 residues pruned to eliminate duplicates Z: 11 14.899 2.024 0.510 0.642 0.900 0.800 CB 1.499 11 residues pruned to eliminate duplicates Z: 10 13.885 2.203 0.355 0.574 0.889 0.556 CB 1.624 10 residues pruned to eliminate duplicates Z: 11 12.697 1.978 0.461 0.586 0.800 0.600 CB 1.600 11 residues pruned to eliminate duplicates Z: 7 9.008 1.909 0.341 0.357 1.000 0.500 O 1.676 7 residues pruned to eliminate duplicates Z: 10 13.464 1.893 0.400 0.562 1.000 0.778 CB 1.595 12 residues pruned to eliminate duplicates Z: 6 11.837 1.865 1.072 0.657 1.000 0.600 CB 1.184 5 residues pruned to eliminate duplicates Z: 9 11.920 1.639 0.875 0.655 0.875 0.625 CB 1.357 9 residues pruned to eliminate duplicates Z: 8 9.235 1.864 0.558 0.461 0.857 0.714 CB 1.460 8 residues pruned to eliminate duplicates Z: 11 8.632 1.938 0.457 0.403 0.800 0.700 CB 1.338 11 residues pruned to eliminate duplicates Z: 6 9.722 1.888 0.777 0.655 0.800 0.600 CB 1.403 6 residues pruned to eliminate duplicates Z: 10 10.412 1.447 0.621 0.840 1.000 0.444 O 1.104 Z: 7 6.126 1.534 0.384 0.828 1.000 0.833 O 0.887 7 residues pruned to eliminate duplicates Z: 10 6.655 1.759 0.496 0.507 0.778 0.444 CB 1.077 20 residues pruned to eliminate duplicates Z: 7 2.254 1.295 0.763 0.388 0.667 0.333 O 0.681 7 residues pruned to eliminate duplicates Z: 7 6.661 1.785 0.199 0.502 0.833 0.500 CB 1.523 7 residues pruned to eliminate duplicates Z: 11 8.005 1.671 0.249 0.533 0.900 0.900 CB 1.303 11 residues pruned to eliminate duplicates Z: 16 9.934 1.669 0.413 0.466 0.800 0.533 CB 1.408 10 residues pruned to eliminate duplicates Z: 6 7.167 1.656 0.186 0.837 1.000 0.400 CB 1.221 6 residues pruned to eliminate duplicates Z: 6 3.097 1.612 0.359 0.678 0.800 0.200 CB 0.671 Z: 8 10.615 1.682 0.656 0.885 1.000 1.000 CB 1.040 6 residues pruned to eliminate duplicates Z: 6 8.410 1.729 0.817 0.783 0.800 0.800 CB 1.166 6 residues pruned to eliminate duplicates Z: 6 5.560 1.606 0.499 0.335 1.000 1.000 CB 1.237 Z: 6 3.518 1.490 0.388 0.646 1.000 0.600 CB 0.663 6 residues pruned to eliminate duplicates Z: 7 3.385 1.583 0.805 0.349 0.667 0.333 N 0.855 7 residues pruned to eliminate duplicates Z: 7 3.349 1.605 0.967 0.353 0.667 0.167 N 0.762 Z: 10 8.660 1.622 0.492 0.613 1.000 0.889 N 1.071 17 residues pruned to eliminate duplicates Z: 8 8.927 1.642 0.330 0.773 1.000 1.000 O 1.214 8 residues pruned to eliminate duplicates Z: 12 10.632 1.614 0.502 0.576 0.909 0.545 N 1.351 15 residues pruned to eliminate duplicates Z: 7 5.658 1.719 0.022 0.666 0.833 0.667 O 1.353 7 residues pruned to eliminate duplicates Z: 8 9.900 1.751 0.206 0.777 1.000 0.857 N 1.389 8 residues pruned to eliminate duplicates Z: 9 6.173 1.539 0.629 0.526 0.750 0.500 N 1.131 9 residues pruned to eliminate duplicates Z: 8 6.045 1.677 0.456 0.730 0.714 0.571 N 1.065 8 residues pruned to eliminate duplicates Z: 11 7.771 1.529 0.680 0.539 0.900 0.500 N 1.023 10 residues pruned to eliminate duplicates 204 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 14 D: 6 E: 9 F: 9 G: 9 H: 6 I: 7 J: 6 K: 13 L: 6 M: 12 N: 11 O: 6 P: 8 Q: 11 R: 9 S: 12 T: 6 U: 8 V: 14 W: 9 CC for partial structure against native data = 13.64 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.453, Connect. = 0.563 for dens.mod. cycle 1 = 0.300, Contrast = 0.509, Connect. = 0.585 for dens.mod. cycle 2 = 0.300, Contrast = 0.556, Connect. = 0.628 for dens.mod. cycle 3 = 0.300, Contrast = 0.559, Connect. = 0.640 for dens.mod. cycle 4 = 0.300, Contrast = 0.561, Connect. = 0.649 for dens.mod. cycle 5 = 0.300, Contrast = 0.562, Connect. = 0.655 for dens.mod. cycle 6 = 0.300, Contrast = 0.563, Connect. = 0.660 for dens.mod. cycle 7 = 0.300, Contrast = 0.563, Connect. = 0.663 for dens.mod. cycle 8 = 0.300, Contrast = 0.562, Connect. = 0.667 for dens.mod. cycle 9 = 0.300, Contrast = 0.562, Connect. = 0.668 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2561 peaks > 0.5 sigma used to seed fragment search Space for about 1377 unique residues taking solvent into account 628 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 18.984 2.499 0.276 0.697 1.000 0.714 CB 1.880 B: 7 8.891 2.194 0.314 0.519 0.667 0.333 N 1.853 C: 7 8.494 1.994 0.446 0.502 1.000 0.333 CB 1.200 D: 8 6.479 1.959 0.499 0.322 0.714 0.429 CB 1.420 7 1.865 1.782 -0.453 0.285 0.833 0.333 CB 1.194 ? E: 10 9.137 1.772 0.665 0.376 0.889 0.444 CB 1.326 F: 10 16.050 2.338 0.348 0.591 0.889 0.444 CB 1.750 9 residues pruned to eliminate duplicates G: 7 8.747 2.262 0.267 0.558 0.833 0.667 CB 1.413 7 residues pruned to eliminate duplicates H: 8 18.926 2.043 0.749 0.911 1.000 1.000 CB 1.419 I: 10 3.724 1.825 0.094 0.364 0.556 0.444 CB 1.295 J: 6 3.225 1.455 0.717 0.522 0.600 0.600 CB 0.942 5 residues pruned to eliminate duplicates K: 6 11.191 2.036 0.739 0.450 1.000 0.600 CB 1.489 7 residues pruned to eliminate duplicates L: 7 3.945 1.779 0.098 0.569 0.833 0.500 CB 0.926 M: 13 7.531 1.697 0.179 0.310 0.917 0.583 CB 1.465 N: 6 5.684 1.584 0.557 0.712 0.800 0.600 CB 1.064 O: 7 3.098 1.517 0.288 0.367 0.667 0.500 CB 1.120 P: 10 9.331 2.099 0.405 0.513 0.778 0.667 CB 1.338 Q: 8 2.889 1.638 0.469 0.214 0.571 0.571 O 1.112 R: 7 7.082 1.868 0.236 0.473 0.833 0.833 CB 1.544 S: 6 8.107 2.187 0.312 0.586 1.000 0.600 CB 1.163 T: 9 8.411 1.946 -0.129 0.717 1.000 0.625 CB 1.441 U: 6 2.873 1.752 0.277 0.488 0.600 0.400 O 0.969 V: 9 7.711 1.766 0.055 0.743 0.875 0.750 CB 1.346 W: 10 8.774 1.876 0.509 0.421 1.000 0.333 CB 1.121 X: 7 5.177 1.748 0.180 0.593 1.000 0.333 CB 0.938 Y: 6 9.294 1.693 0.536 0.816 1.000 0.600 CB 1.215 Z: 9 5.613 2.010 -0.098 0.468 0.750 0.500 O 1.509 9 residues pruned to eliminate duplicates Z: 7 6.011 1.887 0.340 0.472 0.833 0.500 N 1.198 Z: 6 5.085 1.503 0.530 0.424 0.800 0.400 CB 1.337 Z: 6 3.910 1.575 0.527 0.503 0.800 0.400 O 0.906 Z: 6 5.544 1.587 0.544 0.811 0.800 0.800 CB 0.965 Z: 6 5.724 1.621 0.432 0.454 0.800 0.600 O 1.446 Z: 7 3.673 1.648 0.334 0.321 0.667 0.667 CB 1.246 Z: 9 3.275 1.700 0.434 0.279 0.750 0.250 CB 0.813 Z: 8 4.386 1.599 0.382 0.527 0.714 0.714 O 1.023 6 residues pruned to eliminate duplicates Z: 9 4.245 1.751 0.041 0.457 0.750 0.625 CB 1.147 9 residues pruned to eliminate duplicates Z: 7 7.540 2.062 0.271 0.615 0.833 0.167 CB 1.264 7 residues pruned to eliminate duplicates 6 1.846 1.510 -0.238 0.486 1.000 0.800 CB 0.727 ? Z: 8 5.517 1.738 0.347 0.357 0.857 0.714 CB 1.212 Z: 8 4.206 1.816 -0.002 0.371 0.714 0.571 CB 1.410 8 residues pruned to eliminate duplicates Z: 6 3.526 1.626 0.276 0.254 0.800 0.400 CB 1.260 Z: 12 5.300 1.637 0.653 0.176 0.818 0.455 CB 1.068 Z: 14 7.643 1.995 0.074 0.332 0.769 0.231 CB 1.547 11 residues pruned to eliminate duplicates Z: 8 6.258 1.710 0.632 0.425 0.857 0.286 CB 1.069 Z: 7 6.111 1.779 0.270 0.627 1.000 0.667 CB 0.980 8 residues pruned to eliminate duplicates Z: 8 5.087 1.639 0.242 0.532 0.857 0.571 CB 1.067 6 1.757 1.635 0.205 0.291 1.000 0.800 CB 0.504 ? Z: 6 2.024 1.282 0.753 0.448 0.800 0.800 CB 0.531 Z: 7 10.278 1.902 0.479 0.605 0.833 0.500 O 1.621 7 residues pruned to eliminate duplicates Z: 8 4.539 1.869 0.226 0.334 0.714 0.429 CB 1.258 8 residues pruned to eliminate duplicates Z: 6 7.908 1.900 0.512 0.620 0.800 0.400 CB 1.374 Z: 7 3.760 1.530 0.267 0.430 0.833 0.500 CB 1.021 Z: 6 4.636 1.779 0.259 0.479 0.800 0.400 CB 1.182 6 residues pruned to eliminate duplicates Z: 6 5.396 2.049 -0.103 0.610 1.000 0.600 CB 1.183 6 residues pruned to eliminate duplicates Z: 9 8.423 1.836 0.214 0.567 0.875 0.625 CB 1.431 9 residues pruned to eliminate duplicates 6 0.666 1.153 -0.224 0.433 0.800 0.600 CB 0.446 ? Z: 7 4.870 1.659 0.113 0.607 1.000 0.500 CB 0.972 Z: 9 8.483 1.704 0.255 0.852 0.875 0.875 CB 1.185 Z: 7 4.845 2.031 0.364 0.225 0.667 0.667 N 1.477 Z: 8 5.182 1.737 0.178 0.662 0.857 0.571 CB 0.961 Z: 9 6.488 1.571 0.494 0.335 0.875 0.375 CB 1.337 Z: 6 3.796 1.668 -0.117 0.698 1.000 0.800 CB 0.961 Z: 9 6.743 1.634 0.753 0.527 0.750 0.625 CB 1.080 Z: 10 6.584 1.737 0.867 0.202 0.667 0.444 CB 1.446 Z: 7 3.852 1.445 0.364 0.521 0.833 0.833 CB 0.937 Z: 14 8.584 1.946 0.243 0.478 0.769 0.385 CB 1.309 8 residues pruned to eliminate duplicates Z: 7 2.387 1.399 0.365 0.320 0.500 0.500 N 1.245 Z: 7 3.223 2.236 -0.040 0.268 0.500 0.333 N 1.596 7 residues pruned to eliminate duplicates Z: 6 2.254 1.396 0.443 0.306 0.600 0.600 CB 1.035 Z: 7 3.747 2.016 0.023 0.416 0.667 0.500 CB 1.215 7 residues pruned to eliminate duplicates Z: 6 2.914 1.557 0.035 0.491 0.800 0.600 CB 1.020 6 residues pruned to eliminate duplicates Z: 7 7.663 2.062 0.161 0.524 0.833 0.500 CB 1.531 Z: 8 8.550 1.756 1.011 0.418 0.714 0.714 O 1.396 Z: 6 2.955 1.360 0.161 0.512 1.000 0.600 O 0.827 Z: 7 4.513 1.401 0.544 0.505 0.833 0.500 N 1.017 Z: 6 2.822 1.482 0.368 0.347 0.600 0.400 N 1.224 Z: 9 5.908 1.638 0.364 0.342 1.000 0.250 O 1.110 Z: 6 7.888 1.500 0.306 0.833 1.000 1.000 O 1.351 6 residues pruned to eliminate duplicates Z: 6 3.038 1.910 0.461 0.644 0.800 0.800 CB 0.532 Z: 6 2.100 1.493 0.770 0.294 0.800 0.800 CB 0.559 Z: 6 3.001 1.324 0.612 0.300 0.800 0.600 CB 0.983 Z: 6 3.847 1.424 1.226 0.793 1.000 0.600 CB 0.420 Z: 6 3.238 1.188 0.571 0.562 0.800 0.600 O 0.913 Z: 6 3.212 1.307 0.563 0.567 0.800 0.400 N 0.824 Z: 10 5.640 1.792 0.311 0.432 0.667 0.444 CB 1.288 10 residues pruned to eliminate duplicates Z: 8 3.150 1.473 0.341 0.372 0.714 0.429 CB 0.968 Z: 9 3.264 1.641 0.180 0.359 0.625 0.625 O 1.110 Z: 15 5.766 1.721 0.085 0.400 0.714 0.500 CB 1.285 13 residues pruned to eliminate duplicates Z: 7 3.101 1.455 0.526 0.254 0.667 0.333 O 1.134 6 1.292 1.848 0.301 0.129 0.400 0.200 CB 0.956 ? Z: 7 2.462 1.401 0.581 0.698 0.500 0.167 N 0.758 Z: 8 3.114 1.251 0.530 0.345 0.857 0.571 N 0.849 Z: 8 8.175 1.850 0.448 0.737 1.000 0.714 CB 0.932 Z: 8 6.705 1.783 0.413 0.401 0.857 0.429 N 1.303 8 residues pruned to eliminate duplicates Z: 8 10.767 2.354 0.003 0.488 1.000 0.429 CB 1.746 8 residues pruned to eliminate duplicates Z: 9 2.679 1.383 0.132 0.404 0.750 0.500 N 0.893 Z: 6 3.143 1.123 1.100 0.426 0.800 0.400 CB 0.805 Z: 6 3.027 1.282 0.921 0.745 0.600 0.400 CB 0.736 6 0.804 1.374 0.775 0.257 0.800 0.800 CB 0.243 ? 6 1.718 1.729 -0.083 0.291 0.600 0.400 CB 1.021 ? Z: 10 8.187 1.711 0.312 0.754 0.778 0.778 CB 1.247 5 residues pruned to eliminate duplicates Z: 10 5.126 1.614 0.486 0.394 0.778 0.333 CB 1.024 Z: 7 2.791 1.614 -0.040 0.550 0.833 0.500 CB 0.840 7 1.398 1.527 0.071 0.083 0.500 0.167 O 1.196 ? Z: 9 3.260 1.508 0.111 0.633 0.750 0.625 CB 0.810 Z: 6 3.380 1.375 0.513 0.432 0.800 0.400 N 0.975 Z: 7 5.766 1.869 0.372 0.307 0.833 0.500 CB 1.365 Z: 8 3.377 1.454 0.393 0.216 0.714 0.429 O 1.232 Z: 7 2.756 1.553 0.323 0.386 0.500 0.333 CB 1.235 Z: 7 2.877 1.303 0.673 0.397 0.667 0.333 N 0.901 Z: 6 2.493 1.565 0.292 0.295 0.600 0.400 O 1.156 5 residues pruned to eliminate duplicates Z: 6 2.230 1.388 0.226 0.391 1.000 0.600 CB 0.658 Z: 6 2.166 1.261 0.057 0.380 1.000 0.400 O 0.826 Z: 6 8.509 1.463 0.771 0.817 1.000 0.600 CB 1.115 Z: 8 4.771 1.930 0.324 0.350 0.857 0.429 CB 0.969 Z: 6 2.254 1.496 0.418 0.299 0.600 0.600 CB 0.991 Z: 10 3.717 1.635 0.438 0.199 0.556 0.222 CB 1.358 6 residues pruned to eliminate duplicates Z: 6 3.680 1.468 0.667 0.442 0.600 0.600 O 1.191 Z: 6 3.056 1.397 0.370 0.411 0.800 0.600 CB 0.980 Z: 11 2.398 1.212 0.860 0.297 0.700 0.500 CB 0.603 Z: 6 3.802 1.447 0.532 0.288 0.800 0.600 N 1.218 6 1.834 1.290 0.212 0.298 1.000 0.600 CB 0.657 ? Z: 10 3.048 1.546 0.747 0.171 0.556 0.333 CB 1.008 Z: 10 2.508 1.591 0.141 0.056 0.667 0.222 N 1.243 Z: 7 7.394 1.712 0.581 0.411 0.833 0.333 O 1.469 7 residues pruned to eliminate duplicates Z: 8 3.995 1.729 0.283 0.312 0.714 0.429 CB 1.173 Z: 7 3.148 1.298 0.465 0.746 0.667 0.333 N 0.814 Z: 6 3.081 1.277 0.226 0.577 0.800 0.400 CB 1.022 3 residues pruned to eliminate duplicates Z: 9 2.470 1.319 0.722 0.311 0.625 0.375 N 0.759 Z: 6 3.889 1.463 0.371 0.477 0.800 0.600 O 1.110 Z: 7 6.666 1.948 0.288 0.498 0.833 0.500 CB 1.304 Z: 6 5.263 1.691 0.708 0.479 0.800 0.800 CB 1.039 Z: 6 2.619 1.321 0.082 0.466 1.000 0.400 O 0.848 Z: 10 2.629 1.322 0.229 0.340 0.667 0.556 CB 0.963 Z: 7 3.083 1.439 0.367 0.249 0.667 0.333 O 1.282 Z: 8 7.425 1.524 0.818 0.707 0.714 0.571 CB 1.175 Z: 6 4.883 1.432 1.537 0.791 0.600 0.400 N 0.776 Z: 11 5.947 1.360 0.572 0.517 0.800 0.500 O 1.082 Z: 6 7.358 1.316 0.784 0.765 1.000 0.600 CB 1.108 Z: 6 3.363 1.672 0.479 0.225 0.600 0.400 O 1.398 Z: 8 7.557 1.811 0.287 0.440 1.000 0.286 CB 1.303 7 1.153 1.088 0.477 0.248 0.667 0.500 N 0.587 ? Z: 7 2.571 1.540 -0.083 0.445 0.833 0.500 CB 0.944 Z: 6 2.596 1.312 0.262 0.325 0.800 0.800 N 1.062 Z: 6 5.855 1.433 0.726 0.744 0.800 0.800 N 1.063 Z: 7 2.676 1.223 0.560 0.325 0.667 0.333 N 1.040 Z: 6 3.119 1.425 0.653 0.470 0.800 0.600 CB 0.763 Z: 8 2.532 1.372 0.293 0.214 0.714 0.286 CB 1.058 Z: 12 7.819 1.652 0.390 0.501 0.818 0.545 CB 1.254 Z: 8 3.862 1.424 0.684 0.239 0.857 0.429 N 0.961 Z: 11 6.004 1.586 0.198 0.363 0.900 0.400 N 1.286 Z: 9 4.582 1.567 -0.073 0.816 0.875 0.750 CB 0.969 7 1.572 1.585 0.043 0.340 0.500 0.333 CB 0.924 ? Z: 6 2.601 1.665 0.065 0.443 0.600 0.600 CB 1.160 Z: 12 3.955 1.715 -0.032 0.249 0.818 0.455 CB 1.171 Z: 22 8.369 1.761 0.516 0.223 0.619 0.238 CB 1.528 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 7.424 1.735 0.349 0.806 0.833 0.833 O 1.189 7 residues pruned to eliminate duplicates Z: 6 6.482 1.868 0.271 0.687 0.800 0.800 O 1.285 6 residues pruned to eliminate duplicates Z: 9 4.366 1.593 0.699 0.257 0.625 0.250 N 1.206 Z: 6 7.857 1.707 0.247 0.765 1.000 1.000 N 1.305 11 residues pruned to eliminate duplicates Z: 6 2.951 2.085 0.138 0.388 0.400 0.000 CB 1.566 Z: 8 5.712 1.702 0.708 0.387 0.857 0.286 N 0.977 14 residues pruned to eliminate duplicates Z: 7 13.547 2.366 0.308 0.623 1.000 0.833 N 1.591 7 residues pruned to eliminate duplicates Z: 10 14.200 2.322 0.303 0.506 0.889 0.556 CB 1.750 10 residues pruned to eliminate duplicates Z: 8 19.103 2.433 0.503 0.639 1.000 0.714 CB 1.733 8 residues pruned to eliminate duplicates Z: 15 13.077 1.930 0.283 0.533 1.000 0.500 CB 1.366 15 residues pruned to eliminate duplicates Z: 6 4.149 1.885 0.331 0.353 0.800 0.800 CB 1.084 Z: 8 6.953 1.480 0.969 0.570 0.857 0.571 O 0.984 6 residues pruned to eliminate duplicates Z: 9 8.028 1.707 0.564 0.462 0.875 0.625 N 1.263 8 residues pruned to eliminate duplicates Z: 7 5.592 1.830 0.293 0.645 0.833 0.667 CB 1.011 Z: 6 4.922 1.893 0.096 0.662 0.800 0.600 CB 1.141 6 residues pruned to eliminate duplicates Z: 7 3.029 1.922 -0.007 0.344 0.833 0.167 CB 0.921 Z: 7 2.937 1.961 -0.119 0.684 0.667 0.333 CB 0.879 6 residues pruned to eliminate duplicates Z: 9 6.718 1.850 0.152 0.662 0.750 0.375 O 1.278 14 residues pruned to eliminate duplicates Z: 9 8.568 1.836 0.352 0.791 0.875 0.625 CB 1.080 10 residues pruned to eliminate duplicates Z: 8 8.281 1.679 0.678 0.586 0.857 0.429 CB 1.193 8 residues pruned to eliminate duplicates Z: 8 5.449 1.731 0.312 0.372 0.857 0.286 CB 1.212 8 residues pruned to eliminate duplicates Z: 8 5.356 1.704 0.769 0.265 0.714 0.143 CB 1.228 8 residues pruned to eliminate duplicates Z: 7 7.708 1.977 0.728 0.364 0.667 0.500 CB 1.600 6 residues pruned to eliminate duplicates Z: 9 5.999 1.605 0.403 0.573 0.875 0.375 CB 1.003 Z: 6 4.006 1.618 0.348 0.586 0.600 0.600 O 1.260 6 residues pruned to eliminate duplicates Z: 10 3.613 1.420 0.561 0.182 0.778 0.111 N 1.024 19 residues pruned to eliminate duplicates Z: 8 3.316 1.616 0.217 0.358 0.714 0.000 CB 1.039 Z: 7 4.023 1.527 0.479 0.575 0.833 0.500 CB 0.812 5 residues pruned to eliminate duplicates Z: 9 3.940 1.444 0.195 0.599 0.875 0.375 CB 0.839 10 residues pruned to eliminate duplicates Z: 9 5.788 1.570 0.751 0.740 0.750 0.500 CB 0.801 14 residues pruned to eliminate duplicates Z: 14 9.986 1.594 0.519 0.591 0.923 0.385 CB 1.135 24 residues pruned to eliminate duplicates Z: 7 5.637 1.522 0.552 0.724 0.833 0.667 CB 0.955 7 residues pruned to eliminate duplicates Z: 6 2.919 1.450 -0.020 0.404 1.000 0.200 N 1.016 6 residues pruned to eliminate duplicates Z: 6 4.582 1.695 0.182 0.389 0.800 0.200 O 1.439 7 residues pruned to eliminate duplicates Z: 7 4.094 1.492 0.091 0.712 0.833 0.667 CB 1.017 Z: 9 8.750 1.647 0.149 0.725 1.000 0.500 CB 1.335 19 residues pruned to eliminate duplicates Z: 12 10.770 1.605 0.215 0.791 1.000 0.455 CB 1.290 11 residues pruned to eliminate duplicates Z: 13 9.184 1.515 0.274 0.708 1.000 0.750 CB 1.136 13 residues pruned to eliminate duplicates Z: 12 7.691 1.512 0.421 0.767 0.727 0.545 CB 1.172 12 residues pruned to eliminate duplicates Z: 8 5.281 1.606 0.631 0.423 0.714 0.429 CB 1.156 8 residues pruned to eliminate duplicates Z: 9 4.641 1.710 0.227 0.526 0.750 0.375 CB 1.017 9 residues pruned to eliminate duplicates Z: 7 3.780 1.689 0.057 0.525 0.833 0.500 CB 1.012 7 residues pruned to eliminate duplicates Z: 8 9.609 1.600 0.765 0.597 0.857 0.714 N 1.368 Z: 7 7.458 1.538 0.252 0.844 1.000 0.833 CB 1.177 7 residues pruned to eliminate duplicates Z: 8 3.865 1.725 0.235 0.591 0.714 0.429 CB 0.880 8 residues pruned to eliminate duplicates Z: 11 8.070 1.584 0.530 0.402 0.900 0.500 CB 1.298 Z: 7 4.972 1.610 0.761 0.802 0.833 0.833 CB 0.660 7 residues pruned to eliminate duplicates Z: 10 5.130 1.770 0.253 0.263 0.778 0.222 O 1.299 7 1.593 1.601 0.351 0.311 0.333 0.333 CB 1.112 ? Z: 7 4.989 1.553 0.524 0.812 1.000 0.833 CB 0.656 Z: 6 4.514 1.521 0.486 0.765 0.800 0.600 CB 0.883 6 residues pruned to eliminate duplicates Z: 6 6.346 1.832 0.865 0.577 0.800 0.400 CB 0.964 Z: 11 12.367 1.767 0.603 0.745 1.000 0.700 CB 1.109 17 residues pruned to eliminate duplicates Z: 11 13.002 1.765 0.712 0.665 0.900 0.600 CB 1.297 10 residues pruned to eliminate duplicates Z: 10 19.481 1.977 0.655 0.847 1.000 0.667 CB 1.474 12 residues pruned to eliminate duplicates Z: 9 10.325 1.671 0.456 0.877 1.000 0.750 O 1.090 8 residues pruned to eliminate duplicates Z: 6 8.486 1.722 0.526 0.749 1.000 0.600 O 1.156 5 residues pruned to eliminate duplicates Z: 9 5.780 1.606 0.295 0.702 0.875 0.625 O 0.934 9 residues pruned to eliminate duplicates Z: 12 13.802 1.802 0.601 0.773 0.909 0.455 N 1.247 12 residues pruned to eliminate duplicates Z: 11 8.932 1.842 0.266 0.759 0.900 0.600 CB 1.069 8 residues pruned to eliminate duplicates Z: 9 11.097 2.151 0.214 0.843 0.875 0.875 CB 1.279 10 residues pruned to eliminate duplicates Z: 7 12.373 2.169 0.449 0.836 1.000 0.833 CB 1.203 7 residues pruned to eliminate duplicates Z: 7 14.306 2.110 0.354 0.765 1.000 0.833 CB 1.616 7 residues pruned to eliminate duplicates Z: 19 12.783 2.094 0.157 0.471 0.889 0.611 CB 1.441 19 residues pruned to eliminate duplicates Z: 10 11.758 2.055 0.433 0.731 0.889 0.667 CB 1.216 9 residues pruned to eliminate duplicates Z: 7 17.136 2.151 0.861 0.860 1.000 0.667 CB 1.285 7 residues pruned to eliminate duplicates Z: 9 6.213 1.970 0.362 0.288 0.625 0.250 N 1.662 9 residues pruned to eliminate duplicates Z: 10 9.828 1.937 0.412 0.293 0.889 0.667 N 1.700 30 residues pruned to eliminate duplicates Z: 8 9.431 1.681 1.011 0.626 0.857 0.429 O 1.092 8 residues pruned to eliminate duplicates Z: 12 9.053 1.791 0.525 0.354 0.818 0.364 CB 1.432 12 residues pruned to eliminate duplicates Z: 9 5.673 1.956 0.321 0.293 0.750 0.375 CB 1.304 Z: 6 6.348 1.790 0.640 0.648 0.800 0.600 CB 1.053 6 residues pruned to eliminate duplicates Z: 6 7.410 1.693 0.274 0.782 1.000 0.800 CB 1.199 15 residues pruned to eliminate duplicates Z: 7 10.595 2.118 0.248 0.718 0.833 0.667 CB 1.613 6 residues pruned to eliminate duplicates Z: 7 13.423 1.886 0.512 0.820 1.000 0.667 CB 1.455 17 residues pruned to eliminate duplicates Z: 9 7.072 1.816 0.113 0.479 1.000 0.625 N 1.263 19 residues pruned to eliminate duplicates Z: 6 10.427 2.049 0.143 0.862 1.000 0.600 CB 1.461 6 residues pruned to eliminate duplicates Z: 6 5.673 1.469 1.106 0.523 0.800 0.600 CB 1.002 Z: 7 10.636 1.669 0.907 0.867 1.000 1.000 CB 0.998 5 residues pruned to eliminate duplicates Z: 6 10.303 1.673 0.620 0.848 1.000 0.600 O 1.261 5 residues pruned to eliminate duplicates Z: 7 8.093 1.603 0.487 0.849 1.000 0.833 CB 1.027 7 residues pruned to eliminate duplicates Z: 9 4.665 1.552 0.322 0.531 0.750 0.625 CB 1.040 9 residues pruned to eliminate duplicates Z: 7 3.413 1.562 0.625 0.207 0.667 0.333 N 1.165 7 residues pruned to eliminate duplicates Z: 12 2.758 1.520 0.280 0.169 0.727 0.364 CB 0.878 Z: 11 5.909 1.468 0.567 0.413 0.800 0.400 N 1.112 18 residues pruned to eliminate duplicates Z: 9 8.694 1.964 0.427 0.599 0.750 0.375 N 1.331 9 residues pruned to eliminate duplicates Z: 7 6.192 1.797 0.273 0.805 0.833 0.667 O 1.016 7 residues pruned to eliminate duplicates Z: 11 13.134 1.916 0.420 0.602 0.900 0.600 N 1.539 9 residues pruned to eliminate duplicates Z: 8 10.725 1.804 0.278 0.797 1.000 0.714 N 1.356 8 residues pruned to eliminate duplicates Z: 13 9.910 1.781 0.598 0.513 0.750 0.500 O 1.323 13 residues pruned to eliminate duplicates Z: 21 6.740 1.583 0.484 0.284 0.750 0.350 N 1.090 21 residues pruned to eliminate duplicates Z: 11 6.692 1.873 0.277 0.415 0.700 0.300 CB 1.381 11 residues pruned to eliminate duplicates Z: 10 10.002 1.851 0.484 0.607 0.889 0.667 N 1.233 10 residues pruned to eliminate duplicates Z: 10 8.794 1.788 0.220 0.477 0.889 0.444 O 1.547 10 residues pruned to eliminate duplicates Z: 11 5.590 1.847 0.276 0.454 0.500 0.300 O 1.572 11 residues pruned to eliminate duplicates Z: 10 7.716 1.941 0.220 0.492 0.778 0.556 CB 1.409 10 residues pruned to eliminate duplicates Z: 9 2.611 1.751 0.003 0.317 0.500 0.500 CB 1.286 9 residues pruned to eliminate duplicates Z: 8 5.240 1.892 0.131 0.421 0.714 0.714 CB 1.406 8 residues pruned to eliminate duplicates Z: 11 5.659 1.787 0.166 0.363 0.700 0.600 O 1.422 11 residues pruned to eliminate duplicates Z: 8 9.089 1.858 0.107 0.631 1.000 0.714 O 1.478 8 residues pruned to eliminate duplicates 209 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 15 E: 8 F: 7 G: 6 H: 6 I: 16 J: 7 K: 9 L: 7 M: 14 N: 13 O: 8 P: 7 Q: 12 R: 11 S: 11 T: 11 U: 8 V: 15 CC for partial structure against native data = 11.12 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 21 used as input for final density modification = 0.300, Contrast = 0.413, Connect. = 0.567 for dens.mod. cycle 1 = 0.323, Contrast = 0.482, Connect. = 0.596 for dens.mod. cycle 2 = 0.326, Contrast = 0.565, Connect. = 0.646 for dens.mod. cycle 3 = 0.325, Contrast = 0.568, Connect. = 0.655 for dens.mod. cycle 4 = 0.326, Contrast = 0.581, Connect. = 0.663 for dens.mod. cycle 5 = 0.326, Contrast = 0.582, Connect. = 0.668 for dens.mod. cycle 6 = 0.326, Contrast = 0.586, Connect. = 0.672 for dens.mod. cycle 7 TimeTaking 219.7