++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:34:39 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: ./1vrb-3.2-parrot-noncs/1vrb-3.2-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vrb-3.2-parrot-noncs/1vrb-3.2-parrot-noncs.ins Phases from ./1vrb-3.2-parrot-noncs/1vrb-3.2-parrot-noncs.phi Native data from ./1vrb-3.2-parrot-noncs/1vrb-3.2-parrot-noncs.hkl Listing output to ./1vrb-3.2-parrot-noncs/1vrb-3.2-parrot-noncs.lst Phases output to ./1vrb-3.2-parrot-noncs/1vrb-3.2-parrot-noncs.phs Poly-Ala trace output to ./1vrb-3.2-parrot-noncs/1vrb-3.2-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 23616 Reflections read from file ./1vrb-3.2-parrot-noncs/1vrb-3.2-parrot-noncs.phi 23616 Reflections read from file ./1vrb-3.2-parrot-noncs/1vrb-3.2-parrot-noncs.hkl 23616 Unique data, highest resolution = 3.200 Angstroms Anisotropic scaling: intensities multiplied by 0.005531h^2 -0.000225k^2 -0.000070l^2 +0.000000kl +0.000000hl +0.000000hk 371 Reflections with d > 3.400 and 0 in range 3.400 > d > 3.200 added Density sharpening factor set to 0.00 Fourier grid = 64 x 128 x 68 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 16 Extra Fourier layers will be generated <|E^2-1|> = 0.666 = 0.300, Contrast = 0.069, Connect. = 0.492 for dens.mod. cycle 1 = 0.300, Contrast = 0.123, Connect. = 0.489 for dens.mod. cycle 2 = 0.300, Contrast = 0.290, Connect. = 0.621 for dens.mod. cycle 3 = 0.300, Contrast = 0.391, Connect. = 0.671 for dens.mod. cycle 4 = 0.300, Contrast = 0.456, Connect. = 0.695 for dens.mod. cycle 5 = 0.300, Contrast = 0.497, Connect. = 0.709 for dens.mod. cycle 6 = 0.300, Contrast = 0.523, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.539, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.552, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.561, Connect. = 0.733 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1835 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 612 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 7.724 1.647 0.475 0.594 0.778 0.667 CB 1.246 B: 11 5.061 1.699 0.356 0.307 0.600 0.500 CB 1.435 C: 7 4.921 1.623 0.559 0.419 0.667 0.500 CB 1.296 D: 8 5.482 1.613 0.253 0.451 0.857 0.286 N 1.257 E: 8 8.172 1.497 0.644 0.722 0.857 0.714 O 1.198 F: 7 6.126 1.562 0.298 0.676 0.833 0.667 N 1.258 G: 8 4.192 1.631 0.267 0.349 0.714 0.571 CB 1.265 7 residues pruned to eliminate duplicates H: 7 3.266 1.749 -0.037 0.250 0.667 0.667 CB 1.584 I: 12 5.002 1.457 0.500 0.343 0.909 0.273 CB 0.900 J: 8 4.468 1.675 0.070 0.374 0.857 0.571 CB 1.257 K: 7 5.239 1.590 0.167 0.694 0.833 0.500 N 1.158 L: 6 3.397 1.482 0.229 0.415 0.800 0.400 CB 1.139 M: 8 5.161 1.530 0.480 0.545 0.714 0.714 CB 1.153 N: 6 2.675 1.629 -0.416 0.563 1.000 0.600 N 1.182 O: 9 7.776 1.618 0.225 0.578 0.875 0.500 O 1.470 P: 8 4.006 1.563 0.636 0.356 0.571 0.429 CB 1.211 Q: 12 3.449 1.493 0.007 0.330 0.818 0.455 CB 1.019 R: 11 4.263 1.576 0.330 0.360 0.600 0.400 CB 1.247 S: 7 2.892 1.592 -0.101 0.498 0.833 0.333 CB 0.993 T: 6 4.292 1.627 0.289 0.437 0.800 0.600 CB 1.221 U: 8 4.168 1.701 0.103 0.275 0.714 0.429 O 1.516 6 residues pruned to eliminate duplicates V: 8 2.686 1.465 0.198 0.319 0.714 0.429 CB 0.990 W: 6 3.411 1.553 0.151 0.298 0.800 0.800 CB 1.337 X: 6 3.472 1.559 0.765 0.342 0.600 0.400 CB 1.117 Y: 9 5.351 1.637 0.005 0.744 0.750 0.500 N 1.232 Z: 13 5.522 1.533 0.455 0.225 0.750 0.250 CB 1.315 Z: 8 8.318 1.627 0.111 0.753 1.000 0.714 N 1.388 8 residues pruned to eliminate duplicates Z: 7 5.128 1.602 0.199 0.499 0.833 0.500 CB 1.310 Z: 7 3.761 1.703 0.160 0.248 0.833 0.500 CB 1.246 Z: 7 4.757 1.427 0.393 0.682 0.833 0.500 CB 0.991 Z: 6 5.497 1.767 -0.048 0.577 1.000 0.600 CB 1.357 Z: 7 3.070 1.533 0.525 0.420 0.500 0.500 CB 1.166 Z: 11 6.145 1.669 0.062 0.338 0.900 0.500 N 1.453 Z: 7 4.184 1.524 0.330 0.339 0.833 0.333 N 1.206 Z: 8 3.026 1.354 -0.106 0.392 0.857 0.286 CB 1.236 Z: 10 8.333 1.613 0.430 0.595 0.778 0.333 N 1.414 6 1.978 1.177 0.537 0.444 0.800 0.600 CB 0.647 ? Z: 8 5.583 1.665 0.130 0.588 0.857 0.714 N 1.202 Z: 10 6.166 1.588 0.204 0.561 0.889 0.556 CB 1.140 Z: 7 4.258 1.457 0.202 0.716 0.833 0.500 N 0.979 Z: 6 3.084 1.709 0.136 0.401 0.600 0.400 CB 1.313 Z: 7 2.704 1.484 -0.109 0.590 0.833 0.667 CB 0.919 Z: 8 4.870 1.644 0.349 0.275 0.857 0.571 N 1.249 Z: 6 4.147 1.632 0.029 0.609 1.000 0.600 CB 0.996 Z: 7 2.397 1.545 0.279 0.231 0.500 0.333 O 1.356 Z: 9 5.300 1.457 0.445 0.400 0.875 0.250 CB 1.131 Z: 8 2.770 1.328 0.194 0.258 0.857 0.429 N 1.016 Z: 6 9.328 1.494 0.874 0.766 1.000 0.600 O 1.177 Z: 8 3.885 1.430 0.641 0.213 0.857 0.429 N 1.024 Z: 14 4.267 1.605 0.542 0.490 0.385 0.231 N 1.256 8 residues pruned to eliminate duplicates Z: 12 3.676 1.438 0.285 0.197 0.818 0.455 CB 1.053 7 1.965 1.467 0.127 0.390 0.667 0.333 N 0.819 ? Z: 7 4.049 1.422 0.138 0.345 1.000 0.667 CB 1.209 6 residues pruned to eliminate duplicates Z: 8 5.076 1.473 0.395 0.530 0.714 0.429 CB 1.269 Z: 14 3.393 1.545 0.477 0.224 0.538 0.308 CB 1.058 Z: 11 6.914 1.592 0.225 0.451 1.000 0.500 O 1.179 Z: 6 3.033 1.731 0.056 0.438 0.600 0.400 CB 1.319 Z: 6 4.974 1.672 0.260 0.501 0.800 0.600 CB 1.319 Z: 6 6.085 1.602 0.894 0.858 1.000 1.000 CB 0.660 Z: 8 7.757 1.654 0.325 0.769 1.000 0.714 N 1.054 Z: 7 2.484 1.545 0.292 0.364 0.500 0.500 CB 1.176 Z: 7 2.127 1.510 0.086 0.217 0.667 0.167 CB 1.109 Z: 9 3.977 1.558 0.315 0.368 0.750 0.375 CB 1.055 Z: 6 2.948 1.504 0.107 0.451 0.800 0.600 N 1.040 Z: 7 2.158 1.245 0.141 0.246 0.833 0.833 O 0.997 Z: 8 5.446 1.502 0.270 0.649 0.714 0.429 CB 1.315 Z: 8 8.867 1.653 0.258 0.713 1.000 0.714 N 1.328 Z: 6 3.122 1.425 0.183 0.285 0.800 0.800 O 1.319 Z: 8 4.302 1.731 0.254 0.348 0.714 0.286 CB 1.237 6 1.749 1.349 0.496 0.585 0.800 0.600 O 0.447 ? Z: 8 3.940 1.603 0.381 0.294 0.714 0.571 CB 1.186 8 residues pruned to eliminate duplicates Z: 8 3.463 1.468 0.352 0.465 0.714 0.429 N 0.957 Z: 10 7.840 1.587 0.487 0.570 0.778 0.556 CB 1.330 Z: 8 4.299 1.648 0.067 0.230 1.000 0.143 CB 1.266 8 residues pruned to eliminate duplicates Z: 8 3.161 1.377 0.150 0.359 0.714 0.286 CB 1.229 Z: 6 3.993 1.388 0.712 0.868 1.000 1.000 CB 0.549 Z: 6 6.834 1.620 0.415 0.624 0.800 0.600 O 1.483 Z: 18 5.896 1.639 0.294 0.250 0.706 0.471 CB 1.273 Z: 12 4.736 1.582 0.037 0.369 0.818 0.455 CB 1.223 Z: 6 2.968 1.642 0.134 0.275 0.800 0.400 N 1.150 Z: 7 3.850 1.396 0.506 0.533 0.667 0.500 CB 1.086 Z: 8 3.865 1.615 0.152 0.326 0.714 0.286 CB 1.330 7 residues pruned to eliminate duplicates Z: 13 6.528 1.653 0.103 0.430 0.833 0.250 CB 1.334 Z: 6 5.904 1.751 0.498 0.523 0.800 0.600 CB 1.230 Z: 7 3.930 1.739 -0.014 0.521 0.667 0.667 N 1.375 6 1.927 1.352 0.407 0.285 0.600 0.600 N 0.961 ? Z: 7 2.898 1.522 0.019 0.405 0.667 0.500 CB 1.264 Z: 6 2.039 1.324 0.020 0.319 0.800 0.400 N 1.031 Z: 8 7.459 1.507 0.430 0.694 0.857 0.571 CB 1.279 Z: 6 4.752 1.617 -0.104 0.581 1.000 0.600 N 1.357 Z: 6 5.622 1.604 0.186 0.578 1.000 0.600 CB 1.225 Z: 8 3.437 1.641 0.256 0.275 0.714 0.286 CB 1.139 Z: 12 7.689 1.610 0.430 0.451 0.818 0.636 CB 1.294 Z: 10 3.796 1.329 0.163 0.402 0.889 0.444 CB 1.021 Z: 10 5.510 1.579 0.142 0.428 0.889 0.556 CB 1.234 Z: 10 3.339 1.484 0.491 0.265 0.667 0.333 CB 0.987 Z: 9 6.614 1.478 0.503 0.598 0.875 0.500 CB 1.096 6 1.946 1.214 0.313 0.100 0.800 0.600 N 1.137 ? Z: 8 4.066 1.543 0.418 0.429 0.714 0.571 CB 1.059 Z: 8 3.399 1.464 0.263 0.223 0.857 0.286 CB 1.121 Z: 14 5.825 1.591 0.167 0.376 0.769 0.462 CB 1.292 12 residues pruned to eliminate duplicates Z: 14 5.910 1.612 0.385 0.224 0.769 0.308 CB 1.319 Z: 10 6.386 1.539 0.363 0.345 0.889 0.556 CB 1.351 Z: 9 3.813 1.416 -0.006 0.416 0.750 0.375 N 1.394 Z: 7 4.250 1.713 0.179 0.302 0.833 0.333 CB 1.287 7 residues pruned to eliminate duplicates Z: 11 4.852 1.524 0.422 0.429 0.700 0.500 CB 1.089 7 residues pruned to eliminate duplicates Z: 11 4.531 1.537 0.384 0.440 0.600 0.400 N 1.195 Z: 11 5.017 1.597 0.265 0.262 0.800 0.100 CB 1.288 Z: 9 3.771 1.572 0.064 0.352 0.750 0.500 CB 1.248 Z: 11 6.131 1.596 0.526 0.329 0.800 0.400 O 1.200 11 residues pruned to eliminate duplicates Z: 8 2.854 1.515 0.126 0.437 0.571 0.429 N 1.181 Z: 7 7.933 1.497 1.043 0.819 0.833 0.833 CB 0.963 Z: 8 4.045 1.462 0.138 0.390 0.857 0.429 O 1.205 Z: 8 7.326 1.725 0.353 0.477 0.857 0.714 N 1.416 Z: 10 5.871 1.578 0.469 0.589 0.889 0.556 CB 0.872 Z: 8 6.243 1.680 0.167 0.485 1.000 0.286 N 1.222 Z: 6 2.222 1.412 0.737 0.285 0.600 0.200 CB 0.859 Z: 7 2.563 1.413 0.281 0.248 0.833 0.333 CB 0.928 6 1.292 1.035 0.229 0.664 1.000 0.600 O 0.390 ? Z: 8 2.456 1.276 0.365 0.267 0.714 0.429 CB 0.972 Z: 12 3.084 1.520 0.109 0.204 0.727 0.364 CB 1.077 Z: 9 2.879 1.396 0.241 0.283 0.625 0.375 CB 1.201 Z: 6 2.713 1.513 0.407 0.287 0.600 0.400 CB 1.207 Z: 6 3.144 1.503 -0.005 0.461 0.800 0.400 CB 1.223 Z: 17 5.232 1.432 0.480 0.354 0.688 0.250 CB 1.050 8 residues pruned to eliminate duplicates Z: 7 4.289 1.654 0.031 0.537 0.667 0.500 N 1.484 Z: 7 2.926 1.465 0.548 0.484 0.667 0.500 CB 0.802 Z: 9 3.701 1.536 0.277 0.343 0.750 0.500 CB 1.055 Z: 9 4.224 1.679 0.408 0.184 0.750 0.375 N 1.232 Z: 9 2.717 1.679 -0.007 0.349 0.750 0.375 CB 0.905 8 residues pruned to eliminate duplicates Z: 6 2.731 1.306 0.618 0.699 0.800 0.600 CB 0.603 Z: 6 2.074 1.100 0.535 0.618 0.800 0.800 N 0.614 Z: 10 6.126 1.463 0.683 0.378 0.778 0.556 CB 1.214 Z: 11 5.258 1.617 0.237 0.386 0.800 0.300 CB 1.174 Z: 6 2.585 1.349 0.330 0.296 0.800 0.400 N 1.013 6 1.557 1.400 -0.011 0.289 0.800 0.200 O 0.796 ? 8 1.511 1.430 0.183 0.135 0.429 0.286 O 1.240 ? 6 1.710 1.409 0.114 0.244 0.600 0.200 N 1.091 ? Z: 9 2.674 1.367 0.444 0.231 0.750 0.500 CB 0.874 Z: 9 3.652 1.509 0.097 0.243 0.875 0.375 N 1.200 Z: 6 2.993 1.421 0.411 0.377 0.800 0.200 CB 0.952 Z: 12 5.413 1.500 0.344 0.390 0.818 0.545 N 1.111 Z: 7 5.314 1.467 0.578 0.516 0.833 0.500 CB 1.108 9 residues pruned to eliminate duplicates 6 1.912 1.543 0.899 0.287 0.600 0.600 CB 0.618 ? Z: 10 2.834 1.562 0.096 0.372 0.778 0.222 CB 0.814 6 1.753 1.431 0.053 0.281 0.600 0.400 O 1.111 ? Z: 8 3.283 1.384 0.420 0.437 0.714 0.571 CB 0.943 Z: 8 3.854 1.522 0.434 0.510 0.857 0.429 CB 0.771 7 residues pruned to eliminate duplicates Z: 7 4.043 1.595 -0.013 0.355 0.833 0.500 O 1.471 Z: 6 2.650 1.486 0.443 0.335 0.600 0.400 O 1.103 Z: 7 4.951 1.579 0.358 0.503 0.833 0.500 CB 1.127 6 1.716 1.272 0.528 0.170 0.600 0.000 O 0.983 ? Z: 7 3.697 1.527 0.310 0.407 0.833 0.500 N 0.999 Z: 10 3.091 1.381 0.576 0.571 0.667 0.556 CB 0.663 10 residues pruned to eliminate duplicates Z: 15 5.598 1.479 0.442 0.364 0.643 0.571 N 1.263 Z: 8 3.355 1.570 -0.172 0.406 0.857 0.714 CB 1.256 Z: 13 3.601 1.402 0.676 0.698 0.500 0.417 CB 0.739 Z: 8 3.385 1.487 0.053 0.318 0.857 0.429 N 1.166 Z: 6 2.251 1.525 0.166 0.659 0.800 0.800 CB 0.611 Z: 9 5.674 1.544 0.159 0.485 0.875 0.500 N 1.300 Z: 8 6.105 1.452 0.607 0.768 0.857 0.571 CB 0.910 Z: 7 3.194 1.415 0.405 0.366 0.833 0.500 CB 0.909 Z: 10 4.847 1.509 0.357 0.223 0.889 0.556 N 1.228 Z: 9 4.025 1.646 0.088 0.291 0.750 0.500 CB 1.340 9 residues pruned to eliminate duplicates Z: 6 3.267 1.546 0.665 0.297 0.800 0.600 N 0.890 Z: 9 2.570 1.635 0.098 0.176 0.625 0.250 CB 1.198 Z: 8 2.297 1.261 0.224 0.197 1.000 0.286 O 0.807 Z: 6 2.449 1.488 0.271 0.246 0.600 0.400 O 1.294 Z: 7 2.661 1.481 0.736 0.224 0.500 0.500 CB 1.167 Z: 6 3.757 1.521 -0.128 0.575 1.000 1.000 N 1.179 5 residues pruned to eliminate duplicates 7 1.845 1.433 0.316 0.205 0.500 0.167 CB 1.133 ? Z: 7 3.890 1.479 0.431 0.238 0.833 0.333 CB 1.220 282 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 8 D: 11 E: 7 F: 10 G: 6 H: 9 I: 10 J: 10 K: 18 L: 6 M: 6 N: 8 O: 6 P: 9 Q: 7 R: 7 S: 10 T: 14 U: 7 V: 8 W: 10 X: 6 Y: 7 Z: 6 Z: 12 Z: 8 Z: 7 Z: 15 Z: 9 Z: 10 CC for partial structure against native data = 14.14 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.456, Connect. = 0.644 for dens.mod. cycle 1 = 0.300, Contrast = 0.540, Connect. = 0.663 for dens.mod. cycle 2 = 0.300, Contrast = 0.594, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.601, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.607, Connect. = 0.715 for dens.mod. cycle 5 = 0.300, Contrast = 0.609, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.611, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.612, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.612, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.612, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2052 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 576 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 5.363 1.848 0.292 0.410 0.714 0.429 CB 1.305 B: 10 5.501 1.869 0.205 0.450 0.667 0.444 CB 1.286 C: 10 8.608 1.866 0.119 0.416 0.889 0.556 CB 1.687 D: 6 6.293 1.877 -0.031 0.472 1.000 0.600 CA 1.592 E: 7 5.644 1.895 -0.059 0.610 1.000 0.667 CB 1.165 F: 15 5.359 1.803 0.319 0.339 0.571 0.429 CB 1.257 13 residues pruned to eliminate duplicates G: 8 6.355 1.857 0.291 0.565 0.857 0.857 CB 1.098 8 residues pruned to eliminate duplicates H: 8 6.456 1.502 0.491 0.434 1.000 0.429 CB 1.167 I: 9 6.625 1.662 0.435 0.282 0.875 0.500 CB 1.436 J: 7 7.190 1.579 0.329 0.779 1.000 0.833 CB 1.094 K: 7 4.728 1.691 0.067 0.410 0.833 0.500 CB 1.411 L: 7 3.388 1.802 0.711 0.219 0.667 0.167 CB 0.936 M: 6 4.354 1.660 0.038 0.800 1.000 0.600 CB 0.869 N: 7 2.328 1.579 0.184 0.249 0.667 0.667 CB 1.019 O: 6 3.280 1.293 0.784 0.288 0.800 0.400 N 1.009 P: 9 4.627 1.689 0.724 0.398 0.750 0.375 CB 0.834 Q: 8 3.913 1.612 0.406 0.679 0.714 0.571 CB 0.775 R: 8 7.218 1.881 0.332 0.468 0.714 0.714 CB 1.575 S: 7 5.358 1.668 0.259 0.335 0.833 0.333 N 1.496 T: 8 3.856 1.589 0.178 0.385 0.714 0.714 CB 1.232 U: 6 3.822 1.646 0.556 0.294 0.600 0.400 CB 1.402 V: 6 3.347 1.911 -0.020 0.398 0.800 0.400 CB 1.112 W: 7 5.413 1.847 0.548 0.574 0.667 0.333 N 1.080 X: 6 3.561 1.891 0.193 0.291 0.600 0.400 O 1.487 Y: 6 2.430 1.487 0.069 0.502 0.600 0.400 O 1.138 Z: 7 6.517 1.898 0.003 0.534 1.000 0.500 O 1.352 Z: 8 4.653 1.668 0.263 0.431 0.714 0.429 CB 1.256 Z: 8 7.665 1.700 0.260 0.667 0.857 0.714 CB 1.353 Z: 8 8.361 1.670 0.456 0.616 0.857 0.571 CB 1.359 Z: 8 8.956 1.563 0.557 0.641 1.000 0.571 CB 1.219 Z: 8 4.407 1.639 0.006 0.383 0.857 0.571 CB 1.335 Z: 14 6.455 1.561 0.256 0.295 0.923 0.308 CB 1.244 Z: 13 8.997 1.531 0.614 0.697 0.833 0.500 CB 1.053 11 residues pruned to eliminate duplicates 6 1.629 1.555 0.022 0.414 0.600 0.400 CB 0.836 ? Z: 7 4.836 1.628 -0.021 0.548 1.000 0.833 CB 1.182 Z: 11 11.081 1.537 0.871 0.807 0.900 0.700 CB 1.036 10 residues pruned to eliminate duplicates Z: 8 3.420 1.549 0.093 0.279 0.857 0.571 O 1.143 Z: 9 2.851 1.461 -0.037 0.276 0.750 0.500 N 1.232 Z: 6 2.572 1.690 0.071 0.307 0.800 0.600 CB 0.984 Z: 9 3.805 1.544 0.110 0.307 0.750 0.375 O 1.297 Z: 6 2.770 1.696 0.007 0.290 0.800 0.600 CB 1.147 Z: 8 3.985 1.565 0.401 0.445 0.571 0.571 O 1.273 Z: 15 5.988 1.598 0.127 0.344 0.857 0.286 CB 1.229 Z: 7 5.619 1.722 0.128 0.507 0.833 0.667 N 1.406 7 residues pruned to eliminate duplicates Z: 6 2.957 1.439 0.131 0.359 0.800 0.600 O 1.183 Z: 15 5.339 1.566 0.018 0.272 0.857 0.500 O 1.354 14 residues pruned to eliminate duplicates 7 1.686 1.486 -0.127 0.423 0.667 0.333 N 0.862 ? Z: 6 3.205 1.664 0.980 0.100 0.600 0.200 N 1.208 Z: 7 5.103 1.503 -0.089 0.653 1.000 0.500 N 1.320 Z: 18 8.851 1.807 0.290 0.349 0.824 0.294 CB 1.317 12 residues pruned to eliminate duplicates Z: 6 3.747 1.493 0.504 0.300 0.800 0.600 CB 1.167 6 1.011 1.179 0.233 0.333 0.800 0.400 CB 0.467 ? Z: 16 8.276 1.641 0.543 0.354 0.667 0.267 N 1.483 15 residues pruned to eliminate duplicates Z: 6 2.827 1.606 0.124 0.319 0.600 0.600 O 1.425 Z: 7 3.269 1.662 0.568 0.310 0.500 0.500 N 1.265 Z: 6 5.527 1.770 0.601 0.443 0.600 0.600 N 1.541 Z: 7 5.672 1.580 0.306 0.247 1.000 0.667 CB 1.502 Z: 7 7.473 1.688 0.162 0.538 1.000 0.667 O 1.498 Z: 6 6.029 1.501 0.768 0.727 0.800 0.400 CB 1.035 Z: 11 5.774 1.471 0.090 0.438 0.900 0.600 O 1.349 Z: 7 3.058 1.556 0.076 0.597 0.833 0.333 CB 0.815 Z: 9 2.471 1.438 0.543 0.127 0.625 0.125 CB 1.004 Z: 10 2.842 1.450 0.477 0.343 0.556 0.556 CB 0.945 Z: 12 5.382 1.537 0.174 0.337 0.818 0.364 N 1.313 Z: 8 6.265 1.732 0.281 0.462 0.714 0.429 N 1.555 Z: 10 6.290 1.824 0.027 0.554 0.778 0.778 CB 1.365 7 residues pruned to eliminate duplicates Z: 8 6.379 1.621 0.139 0.596 0.857 0.857 CB 1.390 Z: 6 3.173 1.571 0.106 0.303 1.000 0.400 CB 1.017 Z: 6 5.224 1.279 0.433 0.817 1.000 1.000 CB 0.968 Z: 9 3.536 1.834 0.347 0.278 0.625 0.250 CB 1.041 6 residues pruned to eliminate duplicates Z: 7 4.674 1.302 0.608 0.627 0.833 0.667 N 0.970 Z: 8 2.698 1.394 0.229 0.210 0.714 0.429 N 1.173 Z: 9 6.740 1.776 0.369 0.414 0.750 0.625 CB 1.431 9 residues pruned to eliminate duplicates 6 1.268 1.104 0.696 0.346 0.600 0.400 CB 0.597 ? Z: 11 4.191 1.618 0.459 0.260 0.600 0.300 CB 1.231 Z: 7 2.979 1.529 -0.092 0.368 0.833 0.333 CB 1.211 Z: 7 3.605 1.589 0.274 0.471 0.667 0.333 CB 1.123 Z: 6 3.629 1.290 0.524 0.680 0.800 0.600 CB 0.875 Z: 13 8.257 1.578 0.502 0.434 0.917 0.250 CB 1.175 10 residues pruned to eliminate duplicates Z: 6 2.682 1.543 0.428 0.356 0.600 0.400 N 1.059 Z: 7 4.678 1.658 0.712 0.291 0.667 0.333 CB 1.277 Z: 6 2.631 1.538 0.510 0.267 0.600 0.400 CB 1.101 7 1.743 1.356 0.042 0.241 0.667 0.500 CB 1.019 ? Z: 6 9.301 1.953 0.215 0.738 1.000 0.800 CB 1.416 Z: 9 5.218 1.569 0.176 0.517 0.750 0.375 CB 1.311 9 residues pruned to eliminate duplicates 6 1.458 1.702 0.031 0.230 0.600 0.200 CB 0.849 ? Z: 6 5.958 1.199 0.685 0.755 1.000 0.200 O 1.051 Z: 9 2.276 1.626 0.220 0.062 0.750 0.375 N 0.961 6 1.765 1.378 0.060 0.530 0.600 0.600 O 0.875 ? Z: 7 2.623 1.543 0.671 0.292 0.500 0.167 CB 1.049 Z: 8 2.440 1.415 0.308 0.366 0.571 0.429 CB 1.006 Z: 6 2.234 1.423 0.457 0.100 0.800 0.200 CB 1.004 Z: 6 3.046 1.263 0.138 0.406 1.000 0.400 CB 1.046 5 residues pruned to eliminate duplicates Z: 7 5.929 1.494 0.254 0.575 1.000 0.333 CB 1.202 Z: 8 6.480 1.615 0.223 0.660 0.857 0.714 CB 1.246 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 8.062 1.933 -0.026 0.660 1.000 0.833 O 1.507 7 residues pruned to eliminate duplicates Z: 12 8.462 1.753 0.204 0.614 0.818 0.545 CB 1.326 6 residues pruned to eliminate duplicates Z: 6 12.973 2.047 0.176 0.797 1.000 1.000 CB 1.858 6 residues pruned to eliminate duplicates Z: 7 4.859 1.383 0.925 0.242 0.833 0.333 CA 1.205 7 residues pruned to eliminate duplicates Z: 6 8.546 1.722 1.022 0.444 0.800 0.400 N 1.454 6 residues pruned to eliminate duplicates Z: 7 2.356 1.593 -0.135 0.365 0.667 0.667 CB 1.211 Z: 11 5.861 1.382 0.465 0.780 0.700 0.600 CB 1.022 7 residues pruned to eliminate duplicates Z: 8 4.961 1.572 0.691 0.532 0.714 0.143 CB 0.957 8 residues pruned to eliminate duplicates Z: 6 3.666 1.868 0.678 0.484 0.400 0.400 N 1.328 Z: 6 8.030 1.715 0.606 0.356 1.000 0.000 N 1.523 6 residues pruned to eliminate duplicates Z: 6 3.361 1.520 0.722 0.389 0.600 0.200 N 1.076 6 residues pruned to eliminate duplicates Z: 9 4.647 1.829 0.264 0.489 0.625 0.625 CB 1.150 7 residues pruned to eliminate duplicates Z: 8 5.724 1.814 0.223 0.635 0.857 0.429 CB 1.002 9 residues pruned to eliminate duplicates Z: 9 6.108 1.710 0.284 0.635 0.750 0.250 CB 1.155 18 residues pruned to eliminate duplicates Z: 6 4.802 1.452 0.177 0.515 1.000 0.800 O 1.238 Z: 6 3.977 1.547 0.441 0.262 0.800 0.200 N 1.309 3 residues pruned to eliminate duplicates Z: 7 11.146 1.728 0.955 0.785 1.000 0.833 CB 1.048 Z: 8 4.630 1.686 0.587 0.365 0.571 0.429 CB 1.322 Z: 8 4.346 1.681 0.503 0.439 0.571 0.571 CB 1.211 7 residues pruned to eliminate duplicates Z: 10 4.671 1.406 0.133 0.526 0.889 0.556 CB 1.072 4 residues pruned to eliminate duplicates Z: 9 3.764 1.515 -0.038 0.465 0.875 0.375 CB 1.082 9 residues pruned to eliminate duplicates Z: 7 3.196 1.617 0.196 0.401 0.667 0.333 CB 1.123 Z: 7 3.083 1.523 0.290 0.419 0.667 0.333 CB 1.045 Z: 7 3.007 1.295 0.387 0.492 0.667 0.500 CB 1.033 Z: 6 5.873 1.474 0.695 0.493 1.000 0.400 N 1.059 Z: 6 4.205 1.503 0.765 0.214 0.800 0.400 O 1.240 6 residues pruned to eliminate duplicates Z: 6 2.332 1.358 0.838 0.285 0.600 0.600 O 0.887 Z: 6 3.576 1.561 0.324 0.329 0.800 0.400 O 1.167 4 residues pruned to eliminate duplicates 6 1.687 1.245 0.359 0.252 0.600 0.400 O 0.988 ? Z: 10 4.684 1.525 0.432 0.433 0.778 0.444 CB 0.985 8 residues pruned to eliminate duplicates Z: 8 3.574 1.563 0.142 0.354 0.857 0.000 CB 1.034 8 residues pruned to eliminate duplicates Z: 9 3.027 1.715 0.009 0.285 0.750 0.500 CB 1.050 Z: 10 7.179 1.519 0.739 0.769 0.889 0.667 CB 0.803 8 residues pruned to eliminate duplicates Z: 7 9.010 1.733 0.558 0.820 0.833 0.500 CB 1.238 9 residues pruned to eliminate duplicates Z: 7 7.397 1.724 0.368 0.856 1.000 1.000 CB 0.944 7 residues pruned to eliminate duplicates Z: 9 8.339 1.652 0.534 0.855 1.000 0.875 CB 0.858 8 residues pruned to eliminate duplicates Z: 9 5.746 1.741 0.319 0.810 0.750 0.750 CB 0.901 9 residues pruned to eliminate duplicates Z: 9 2.337 1.619 -0.040 0.194 0.625 0.250 O 1.227 Z: 7 5.775 1.407 0.823 0.506 0.833 0.667 N 1.096 9 residues pruned to eliminate duplicates Z: 6 3.499 1.533 0.537 0.566 0.600 0.200 N 1.038 5 residues pruned to eliminate duplicates Z: 6 4.203 1.275 0.405 0.651 1.000 0.600 CB 0.912 Z: 6 3.563 1.616 0.340 0.387 0.600 0.600 O 1.383 Z: 6 6.770 1.824 1.045 0.470 0.600 0.000 CB 1.394 Z: 7 6.078 1.872 0.096 0.657 0.833 0.500 CB 1.254 10 residues pruned to eliminate duplicates Z: 6 3.497 1.901 0.189 0.749 0.400 0.400 CB 1.385 6 residues pruned to eliminate duplicates Z: 11 6.609 1.783 0.139 0.526 0.800 0.200 N 1.254 17 residues pruned to eliminate duplicates Z: 6 4.020 1.655 0.508 0.316 0.800 0.600 N 1.103 6 residues pruned to eliminate duplicates Z: 9 4.703 1.821 0.207 0.379 0.750 0.375 CB 1.148 Z: 7 5.281 1.395 0.536 0.433 1.000 0.167 CB 1.078 Z: 6 6.471 1.824 0.112 0.462 1.000 0.800 CB 1.483 12 residues pruned to eliminate duplicates 6 1.375 1.367 0.093 0.293 0.800 0.600 CB 0.649 ? Z: 6 3.504 1.214 0.667 0.457 1.000 0.600 CB 0.809 Z: 8 9.151 1.666 0.569 0.586 0.857 0.286 O 1.421 Z: 8 3.785 1.602 0.424 0.594 0.571 0.143 O 1.003 7 residues pruned to eliminate duplicates Z: 11 7.412 1.619 0.756 0.526 0.700 0.300 CB 1.148 11 residues pruned to eliminate duplicates Z: 11 6.988 1.789 0.742 0.350 0.600 0.200 N 1.390 Z: 12 8.350 1.366 0.821 0.770 1.000 0.636 CB 0.797 24 residues pruned to eliminate duplicates Z: 10 12.381 1.585 0.850 0.757 0.889 0.778 CB 1.259 10 residues pruned to eliminate duplicates Z: 13 5.193 1.594 0.130 0.309 0.750 0.417 CB 1.372 255 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 7 D: 7 E: 8 F: 9 G: 15 H: 6 I: 6 J: 7 K: 7 L: 13 M: 6 N: 9 O: 7 P: 12 Q: 6 R: 7 S: 6 T: 7 U: 8 V: 7 W: 6 X: 9 Y: 7 Z: 6 Z: 6 Z: 6 Z: 18 Z: 13 Z: 7 CC for partial structure against native data = 13.44 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.491, Connect. = 0.655 for dens.mod. cycle 1 = 0.300, Contrast = 0.570, Connect. = 0.670 for dens.mod. cycle 2 = 0.300, Contrast = 0.618, Connect. = 0.703 for dens.mod. cycle 3 = 0.300, Contrast = 0.618, Connect. = 0.712 for dens.mod. cycle 4 = 0.300, Contrast = 0.620, Connect. = 0.718 for dens.mod. cycle 5 = 0.300, Contrast = 0.621, Connect. = 0.722 for dens.mod. cycle 6 = 0.300, Contrast = 0.622, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.621, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.620, Connect. = 0.731 for dens.mod. cycle 9 = 0.300, Contrast = 0.619, Connect. = 0.733 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2042 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 549 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 5.545 2.100 -0.151 0.648 0.875 0.625 CB 1.095 B: 6 10.376 2.020 0.211 0.722 1.000 0.600 C 1.553 C: 7 8.250 2.091 0.138 0.675 0.833 0.833 CB 1.445 D: 6 2.340 1.734 0.271 0.100 0.600 0.200 CB 1.319 E: 9 7.065 1.877 0.541 0.311 0.875 0.500 CB 1.217 F: 6 6.446 2.050 0.011 0.736 0.800 0.800 O 1.406 6 residues pruned to eliminate duplicates G: 10 8.659 1.659 0.788 0.604 0.889 0.444 CB 0.991 H: 8 6.368 1.993 -0.112 0.462 0.857 0.429 CB 1.649 6 residues pruned to eliminate duplicates I: 10 9.308 1.651 0.440 0.483 1.000 0.556 N 1.326 J: 8 6.188 2.064 -0.021 0.675 0.857 0.714 CB 1.149 6 residues pruned to eliminate duplicates K: 6 4.835 1.506 0.539 0.497 1.000 0.600 N 0.935 L: 9 8.188 1.676 0.360 0.870 1.000 0.875 CB 0.927 M: 7 7.750 1.625 0.467 0.566 0.833 0.333 N 1.495 N: 8 2.675 1.480 0.386 0.198 0.571 0.429 CB 1.235 O: 11 3.528 1.800 -0.090 0.405 0.700 0.500 CB 1.076 P: 11 13.658 1.852 0.621 0.737 0.900 0.600 CB 1.293 Q: 8 3.126 1.675 0.518 0.203 0.714 0.429 CB 0.926 R: 6 6.432 1.841 0.129 0.563 0.800 0.600 N 1.628 S: 8 4.529 1.659 0.131 0.306 0.857 0.571 CB 1.321 T: 9 5.076 1.814 0.024 0.287 0.875 0.375 CB 1.403 U: 8 3.495 1.788 0.576 0.267 0.429 0.429 O 1.426 7 residues pruned to eliminate duplicates V: 8 11.428 1.713 0.827 0.805 0.857 0.714 O 1.234 8 residues pruned to eliminate duplicates W: 8 9.557 1.810 0.716 0.711 0.714 0.429 CB 1.344 X: 8 3.478 1.792 0.250 0.398 0.714 0.571 CB 0.914 Y: 11 10.501 1.846 0.301 0.616 0.800 0.700 CB 1.549 10 residues pruned to eliminate duplicates Z: 7 6.456 1.900 0.189 0.379 0.833 0.333 CB 1.593 Z: 6 3.858 1.610 -0.056 0.369 1.000 0.600 N 1.306 6 1.972 1.435 -0.113 0.623 0.800 0.400 CB 0.770 ? Z: 12 4.542 1.671 0.125 0.261 0.818 0.455 CB 1.169 6 residues pruned to eliminate duplicates Z: 7 5.773 1.741 0.236 0.418 0.833 0.500 CB 1.431 Z: 6 4.825 1.536 0.259 0.637 1.000 0.800 N 0.982 Z: 7 4.213 1.592 -0.050 0.336 1.000 0.667 N 1.360 7 residues pruned to eliminate duplicates Z: 10 9.001 2.042 0.231 0.510 0.778 0.556 N 1.518 Z: 9 7.436 1.832 -0.069 0.547 1.000 0.750 CB 1.473 Z: 12 9.185 1.528 0.764 0.612 0.818 0.455 CB 1.130 Z: 7 5.934 2.003 0.152 0.874 0.833 0.833 CB 0.917 Z: 10 6.923 1.708 0.383 0.348 0.778 0.444 CB 1.481 9 residues pruned to eliminate duplicates Z: 6 3.330 1.790 -0.197 0.533 0.800 0.600 CB 1.254 6 residues pruned to eliminate duplicates Z: 11 7.508 1.847 0.216 0.494 0.900 0.600 CB 1.182 Z: 7 2.768 1.400 0.322 0.788 0.667 0.500 O 0.711 Z: 6 3.902 1.522 0.514 0.482 1.000 0.400 CB 0.772 Z: 8 5.719 1.862 0.218 0.490 0.714 0.286 CB 1.349 Z: 6 6.069 1.646 0.375 0.571 0.800 0.400 N 1.400 Z: 10 4.173 1.673 0.272 0.264 0.667 0.444 CB 1.284 Z: 10 7.079 1.695 0.689 0.547 0.667 0.333 N 1.180 Z: 6 3.194 1.747 -0.147 0.642 0.800 0.800 CB 1.049 Z: 6 4.255 1.845 0.445 0.288 0.600 0.600 N 1.510 Z: 6 3.250 1.528 0.475 0.278 0.600 0.400 C 1.382 Z: 13 4.806 1.439 0.219 0.441 0.750 0.500 CB 1.121 Z: 6 2.076 1.519 0.199 0.456 0.600 0.400 CB 0.889 Z: 11 5.160 1.499 0.201 0.382 0.800 0.500 N 1.286 11 residues pruned to eliminate duplicates Z: 10 3.551 1.812 -0.209 0.417 0.778 0.444 CB 1.159 Z: 9 3.962 1.663 0.120 0.329 0.625 0.500 N 1.453 Z: 6 2.737 1.773 0.386 0.316 0.400 0.400 CB 1.526 6 residues pruned to eliminate duplicates Z: 9 6.215 1.895 0.479 0.238 0.750 0.375 CB 1.415 Z: 6 2.337 1.594 -0.352 0.457 0.800 0.600 CB 1.321 Z: 9 3.457 1.474 0.186 0.346 0.875 0.250 N 0.945 Z: 8 6.343 1.687 0.528 0.486 0.714 0.429 CB 1.320 Z: 23 8.510 1.705 0.167 0.327 0.773 0.545 CB 1.425 16 residues pruned to eliminate duplicates Z: 6 3.486 1.637 0.258 0.530 0.800 0.400 CB 0.919 Z: 6 4.084 1.839 -0.151 0.414 1.000 0.600 CB 1.280 Z: 6 3.715 1.478 0.262 0.440 0.800 0.400 CB 1.184 Z: 7 4.670 1.768 0.079 0.525 0.667 0.333 N 1.464 Z: 10 5.387 1.436 0.569 0.719 0.778 0.556 CB 0.841 Z: 6 2.171 1.399 0.388 0.281 0.600 0.200 N 1.067 Z: 6 6.340 1.924 -0.013 0.673 0.800 0.600 N 1.591 Z: 9 5.385 1.765 0.410 0.515 0.750 0.625 CB 1.005 Z: 6 6.372 1.494 0.311 0.565 1.000 0.400 N 1.366 Z: 11 4.680 1.770 0.387 0.384 0.500 0.300 N 1.364 Z: 6 3.961 1.489 -0.054 0.621 1.000 0.600 N 1.122 Z: 16 6.294 1.570 0.335 0.283 0.733 0.400 N 1.351 13 residues pruned to eliminate duplicates 8 1.951 1.516 0.492 0.247 0.429 0.429 CB 1.018 ? Z: 10 6.125 1.651 0.071 0.500 0.778 0.333 N 1.484 Z: 8 3.924 1.598 0.026 0.206 0.857 0.286 N 1.495 Z: 7 5.634 1.776 0.707 0.306 0.667 0.333 CB 1.411 Z: 8 4.230 1.559 0.703 0.377 0.571 0.286 CB 1.202 6 1.793 1.319 -0.086 0.261 0.800 0.400 CB 1.092 ? Z: 6 3.828 1.521 0.513 0.291 0.800 0.400 CB 1.176 Z: 6 3.995 1.391 0.267 0.666 0.800 0.000 CB 1.087 Z: 8 2.409 1.392 -0.006 0.252 0.857 0.571 CB 1.022 Z: 7 4.358 1.738 -0.022 0.441 0.833 0.833 CB 1.334 Z: 7 6.563 1.664 0.778 0.681 0.667 0.500 O 1.150 7 residues pruned to eliminate duplicates Z: 7 4.025 1.632 0.618 0.237 0.667 0.333 CB 1.266 Z: 9 4.014 1.480 -0.034 0.388 0.875 0.625 O 1.278 Z: 6 2.964 1.307 0.295 0.601 1.000 0.600 CB 0.711 Z: 9 4.827 1.492 0.737 0.263 0.750 0.375 CB 1.150 Z: 18 6.757 1.810 0.168 0.305 0.706 0.353 CB 1.364 13 residues pruned to eliminate duplicates Z: 11 8.200 1.714 0.642 0.369 0.800 0.400 CB 1.325 11 residues pruned to eliminate duplicates 6 1.639 1.425 -0.045 0.100 0.800 0.400 O 1.122 ? Z: 6 2.242 1.467 -0.110 0.356 0.800 0.600 CB 1.122 Z: 8 4.588 1.628 0.178 0.330 0.857 0.429 N 1.272 7 residues pruned to eliminate duplicates Z: 8 6.620 1.950 0.077 0.243 1.000 0.714 N 1.603 14 residues pruned to eliminate duplicates 6 1.408 1.305 0.272 0.364 0.600 0.400 CB 0.731 ? Z: 9 2.240 1.677 -0.143 0.229 0.625 0.375 CB 1.210 Z: 6 4.324 1.266 0.284 0.666 1.000 0.800 N 1.021 Z: 7 5.646 1.517 0.381 0.494 0.833 0.167 N 1.328 Z: 8 3.330 1.594 0.475 0.209 0.714 0.571 CB 1.057 Z: 10 4.934 1.658 0.418 0.267 0.778 0.333 CB 1.172 Z: 6 2.246 1.739 -0.102 0.120 0.800 0.200 O 1.298 Z: 9 5.468 1.581 0.489 0.453 0.750 0.625 CB 1.149 Z: 9 2.858 1.684 0.378 0.310 0.500 0.375 CB 1.074 9 residues pruned to eliminate duplicates Z: 11 2.688 1.321 0.583 0.148 0.600 0.200 CB 1.045 Z: 6 3.376 1.473 0.363 0.291 0.800 0.400 N 1.189 Z: 6 2.233 1.476 0.379 0.311 0.600 0.600 CB 1.008 Z: 7 2.388 1.336 0.203 0.327 0.833 0.333 O 0.880 Z: 8 3.749 1.645 -0.074 0.331 0.857 0.714 CB 1.307 8 residues pruned to eliminate duplicates Z: 6 3.808 1.725 0.039 0.274 0.800 0.200 CB 1.535 Z: 13 5.977 1.731 0.591 0.236 0.583 0.500 CB 1.460 Using tripeptides from previous cycle as seeds Z: 6 9.655 1.936 0.422 0.502 1.000 0.200 O 1.565 7 residues pruned to eliminate duplicates Z: 6 3.246 1.740 0.604 0.353 0.400 0.200 N 1.525 Z: 7 6.225 1.583 0.917 0.477 0.833 0.167 O 1.029 Z: 8 3.526 1.513 0.682 0.092 0.714 0.429 O 1.238 Z: 6 3.664 1.557 0.426 0.355 0.800 0.400 CB 1.079 Z: 7 2.842 1.445 0.619 0.189 0.667 0.333 CB 1.079 Z: 6 3.267 2.107 -0.008 0.158 0.600 0.200 N 1.770 Z: 12 3.303 1.404 0.367 0.370 0.636 0.273 CB 0.937 Z: 7 3.189 1.598 -0.032 0.465 1.000 0.500 CB 0.873 7 residues pruned to eliminate duplicates Z: 16 9.413 1.766 0.300 0.264 0.933 0.533 CB 1.485 33 residues pruned to eliminate duplicates Z: 6 3.200 1.385 0.392 0.326 1.000 0.200 O 0.899 6 residues pruned to eliminate duplicates Z: 14 5.617 1.867 0.023 0.199 0.769 0.538 CB 1.518 14 residues pruned to eliminate duplicates Z: 18 8.142 1.779 -0.108 0.357 0.941 0.588 CB 1.544 18 residues pruned to eliminate duplicates Z: 19 9.215 1.775 0.085 0.311 0.944 0.389 CB 1.473 19 residues pruned to eliminate duplicates Z: 6 4.065 1.817 -0.065 0.273 1.000 0.400 CB 1.385 Z: 7 2.875 1.260 0.426 0.435 0.833 0.500 CB 0.838 Z: 6 2.428 1.368 0.526 0.104 0.800 0.400 N 1.077 Z: 6 4.444 1.562 0.372 0.435 1.000 0.400 O 0.992 6 residues pruned to eliminate duplicates Z: 7 5.107 1.985 -0.354 0.638 1.000 0.833 CB 1.429 7 residues pruned to eliminate duplicates Z: 10 12.744 2.070 0.203 0.587 0.889 0.889 CB 1.766 19 residues pruned to eliminate duplicates Z: 6 5.862 1.767 0.500 0.294 0.800 0.800 O 1.556 6 residues pruned to eliminate duplicates Z: 8 12.358 2.065 0.594 0.513 0.857 0.571 N 1.635 8 residues pruned to eliminate duplicates Z: 6 6.329 1.684 0.253 0.414 1.000 0.800 N 1.468 6 residues pruned to eliminate duplicates Z: 6 9.560 1.871 0.589 0.397 1.000 0.600 CB 1.602 Z: 7 4.257 1.765 0.289 0.655 0.667 0.500 CB 0.992 Z: 7 2.666 1.575 -0.056 0.305 0.833 0.167 CB 1.092 Z: 7 14.901 2.210 0.467 0.726 1.000 0.667 CB 1.530 Z: 6 8.920 1.876 0.448 0.874 1.000 0.800 CB 1.068 6 residues pruned to eliminate duplicates Z: 13 6.556 1.921 0.029 0.444 0.750 0.500 CB 1.353 13 residues pruned to eliminate duplicates Z: 16 10.900 1.765 0.546 0.487 0.867 0.600 CB 1.207 9 residues pruned to eliminate duplicates Z: 9 12.076 1.813 0.712 0.557 1.000 0.375 O 1.302 9 residues pruned to eliminate duplicates Z: 9 6.134 1.823 0.297 0.290 0.750 0.375 N 1.548 Z: 6 2.839 1.785 0.078 0.488 0.600 0.400 CB 1.113 6 residues pruned to eliminate duplicates Z: 10 8.786 1.917 0.431 0.413 0.778 0.222 CB 1.504 19 residues pruned to eliminate duplicates Z: 8 2.489 1.737 0.398 0.306 0.571 0.429 CB 0.841 Z: 6 3.508 1.744 0.220 0.719 1.000 0.800 CB 0.604 7 residues pruned to eliminate duplicates 7 1.745 1.339 0.579 0.367 0.667 0.167 CB 0.584 ? Z: 9 12.033 1.951 0.416 0.830 0.875 0.750 CB 1.323 6 residues pruned to eliminate duplicates Z: 10 11.124 1.937 0.672 0.845 0.889 0.889 CB 0.958 10 residues pruned to eliminate duplicates Z: 10 8.041 1.991 0.290 0.753 0.778 0.556 CB 1.071 10 residues pruned to eliminate duplicates Z: 9 7.905 2.055 0.250 0.608 0.875 0.625 CB 1.122 17 residues pruned to eliminate duplicates Z: 10 9.368 1.934 0.303 0.782 0.889 0.889 CB 1.087 10 residues pruned to eliminate duplicates Z: 9 9.393 2.046 0.431 0.842 0.875 0.875 CB 0.966 9 residues pruned to eliminate duplicates Z: 12 8.471 1.842 0.484 0.596 0.818 0.545 CB 1.042 12 residues pruned to eliminate duplicates Z: 8 7.829 1.748 0.510 0.506 0.857 0.571 O 1.301 10 residues pruned to eliminate duplicates Z: 7 5.505 1.699 0.557 0.323 0.833 0.667 O 1.239 Z: 6 7.154 1.536 0.864 0.747 1.000 0.800 CB 0.896 Z: 6 5.591 1.502 0.654 0.697 0.800 0.200 CB 1.051 6 residues pruned to eliminate duplicates Z: 6 7.379 1.339 0.938 0.601 1.000 0.000 N 1.154 6 residues pruned to eliminate duplicates Z: 6 6.910 1.831 0.192 0.618 0.800 0.200 O 1.584 Z: 11 7.426 1.913 0.624 0.463 0.500 0.200 CB 1.570 9 residues pruned to eliminate duplicates Z: 14 6.217 1.658 0.515 0.485 0.538 0.308 O 1.295 Z: 12 16.076 1.955 0.476 0.620 0.909 0.636 CB 1.649 12 residues pruned to eliminate duplicates Z: 7 5.478 1.872 0.905 0.434 0.500 0.333 CB 1.343 7 residues pruned to eliminate duplicates Z: 10 5.817 1.945 0.761 0.242 0.556 0.333 N 1.374 10 residues pruned to eliminate duplicates Z: 14 7.713 1.908 0.567 0.341 0.615 0.154 N 1.382 10 residues pruned to eliminate duplicates Z: 11 14.070 1.802 0.526 0.693 0.900 0.500 O 1.507 16 residues pruned to eliminate duplicates Z: 12 11.666 1.687 0.312 0.782 0.909 0.545 CB 1.364 12 residues pruned to eliminate duplicates Z: 11 11.745 1.806 0.489 0.550 0.900 0.300 N 1.461 11 residues pruned to eliminate duplicates Z: 14 12.338 1.793 0.563 0.649 0.769 0.538 CB 1.381 14 residues pruned to eliminate duplicates Z: 7 6.075 1.862 0.510 0.376 0.667 0.333 N 1.509 7 residues pruned to eliminate duplicates Z: 16 7.250 1.816 0.375 0.346 0.600 0.333 N 1.477 16 residues pruned to eliminate duplicates Z: 10 7.126 1.602 0.274 0.606 0.778 0.444 N 1.353 6 residues pruned to eliminate duplicates 231 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 9 D: 8 E: 6 F: 6 G: 10 H: 6 I: 7 J: 9 K: 6 L: 6 M: 7 N: 7 O: 7 P: 23 Q: 6 R: 15 S: 6 T: 7 U: 14 V: 13 W: 8 X: 6 Y: 13 Z: 10 CC for partial structure against native data = 11.78 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.513, Connect. = 0.657 for dens.mod. cycle 1 = 0.300, Contrast = 0.601, Connect. = 0.669 for dens.mod. cycle 2 = 0.300, Contrast = 0.636, Connect. = 0.700 for dens.mod. cycle 3 = 0.300, Contrast = 0.635, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.634, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.632, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.631, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.628, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.627, Connect. = 0.731 for dens.mod. cycle 9 = 0.300, Contrast = 0.623, Connect. = 0.733 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2088 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 568 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.146 2.190 -0.264 0.766 0.800 0.800 O 1.683 B: 8 5.826 1.891 0.338 0.589 0.857 0.571 CB 0.932 C: 10 10.860 2.204 0.095 0.785 0.778 0.667 CB 1.499 D: 6 7.592 1.519 1.280 0.599 1.000 0.600 N 0.893 E: 6 6.389 1.893 0.223 0.283 1.000 0.600 O 1.577 F: 6 4.892 2.147 0.062 0.274 0.800 0.600 CB 1.551 G: 7 3.026 1.711 0.235 0.436 0.833 0.500 CB 0.750 H: 6 3.114 1.300 0.772 0.730 0.800 0.600 C 0.615 I: 13 5.538 1.646 0.380 0.163 0.750 0.333 O 1.415 J: 6 3.707 2.146 0.046 0.304 0.600 0.600 CB 1.530 K: 9 3.238 1.812 0.456 0.118 0.625 0.375 CB 1.125 L: 11 5.146 1.851 0.104 0.192 0.800 0.400 CB 1.439 M: 6 6.057 1.984 -0.134 0.675 1.000 0.800 CB 1.341 N: 8 5.778 1.940 0.257 0.207 0.857 0.714 CB 1.478 O: 6 3.433 1.757 0.267 0.229 0.600 0.200 CB 1.577 P: 6 3.312 1.763 0.141 0.264 0.600 0.400 O 1.606 Q: 6 3.441 1.642 0.484 0.374 0.800 0.400 CB 0.903 6 residues pruned to eliminate duplicates R: 9 3.625 1.523 0.461 0.250 0.625 0.500 CB 1.229 S: 6 4.547 1.894 0.095 0.584 0.600 0.400 CB 1.507 6 residues pruned to eliminate duplicates T: 6 3.550 1.652 0.389 0.405 0.600 0.200 CB 1.275 7 residues pruned to eliminate duplicates U: 7 3.581 1.625 0.007 0.489 0.667 0.500 N 1.354 V: 7 5.603 1.555 0.528 0.407 0.833 0.500 CB 1.273 W: 6 2.778 1.647 0.313 0.484 1.000 0.400 O 0.584 X: 8 4.480 1.815 0.053 0.467 0.857 0.714 CB 1.068 9 residues pruned to eliminate duplicates Y: 7 3.329 1.482 0.008 0.548 0.833 0.667 CB 1.041 Z: 7 2.825 1.805 0.225 0.273 0.500 0.333 CB 1.350 Z: 6 7.826 1.947 0.258 0.596 0.800 0.600 CB 1.630 6 residues pruned to eliminate duplicates Z: 7 4.510 1.920 -0.180 0.546 0.833 0.833 O 1.342 Z: 8 3.455 1.623 0.346 0.296 0.714 0.429 O 1.051 Z: 6 6.380 1.997 -0.149 0.685 1.000 1.000 CB 1.416 Z: 8 6.129 1.899 -0.016 0.640 0.857 0.571 CB 1.269 Z: 6 3.070 1.453 0.307 0.267 0.800 0.400 O 1.179 Z: 7 2.015 2.077 -0.407 0.235 0.833 0.500 CB 1.091 7 residues pruned to eliminate duplicates Z: 17 7.169 1.682 0.319 0.373 0.812 0.562 CB 1.139 Z: 9 16.498 2.009 0.805 0.579 0.875 0.500 N 1.704 Z: 6 5.367 1.750 0.099 0.660 1.000 0.800 CB 1.075 7 1.964 1.826 0.215 0.273 0.333 0.333 CB 1.403 ? Z: 8 3.619 1.573 0.652 0.156 0.571 0.429 O 1.404 6 1.911 1.508 0.112 0.249 0.600 0.400 CB 1.135 ? Z: 7 4.771 1.681 0.329 0.364 0.667 0.333 O 1.514 6 1.533 1.637 0.090 0.472 0.400 0.400 CB 0.989 ? Z: 9 6.963 1.702 0.256 0.452 0.875 0.375 CB 1.383 Z: 6 3.048 1.511 0.457 0.281 0.600 0.400 CB 1.322 Z: 12 4.728 1.409 0.359 0.256 0.909 0.273 CB 1.083 Z: 9 6.033 1.660 0.495 0.363 0.750 0.250 CB 1.328 Z: 6 3.203 1.527 0.085 0.503 0.800 0.600 O 1.078 Z: 6 2.351 1.663 0.080 0.296 0.600 0.600 CB 1.226 6 1.647 1.545 0.042 0.341 0.600 0.200 CB 0.907 ? Z: 6 4.711 1.665 0.603 0.703 0.600 0.400 N 1.093 Z: 12 3.931 1.546 0.027 0.320 0.727 0.364 CB 1.252 Z: 6 3.520 1.919 0.205 0.338 0.800 0.600 CB 1.015 Z: 7 2.997 1.688 0.148 0.245 0.667 0.500 N 1.272 Z: 8 15.234 2.256 0.300 0.692 1.000 0.714 CB 1.646 18 residues pruned to eliminate duplicates Z: 10 8.698 1.786 0.267 0.588 1.000 0.444 CB 1.178 Z: 6 2.945 1.669 0.158 0.290 0.600 0.400 CB 1.438 5 residues pruned to eliminate duplicates Z: 6 3.864 1.365 0.361 0.363 1.000 0.600 CB 1.078 Z: 10 5.392 1.687 0.137 0.281 0.889 0.444 O 1.350 Z: 8 2.166 1.612 0.010 0.369 0.571 0.429 O 1.013 Z: 10 3.800 1.454 0.210 0.476 0.778 0.444 CB 0.949 Z: 8 5.020 1.430 0.402 0.466 0.857 0.571 O 1.143 Z: 6 3.243 1.754 0.335 0.356 0.600 0.600 O 1.206 Z: 6 8.829 1.861 0.755 0.427 0.800 0.400 N 1.630 6 1.497 1.583 0.038 0.100 0.600 0.400 CB 1.131 ? Z: 9 3.688 1.674 0.173 0.337 0.750 0.250 CB 1.058 Z: 14 7.552 1.677 0.410 0.557 0.692 0.231 CB 1.210 Z: 6 2.037 1.633 -0.163 0.292 0.800 0.200 CB 1.052 6 residues pruned to eliminate duplicates Z: 8 4.998 1.444 0.227 0.509 1.000 0.286 N 1.057 Z: 10 3.186 1.435 0.575 0.225 0.556 0.444 O 1.167 6 1.915 1.626 0.512 0.297 0.400 0.400 O 1.092 ? Z: 6 2.070 1.482 -0.025 0.641 1.000 0.800 CB 0.562 Z: 9 7.256 1.746 0.462 0.434 0.875 0.250 N 1.230 Z: 7 5.062 1.731 0.459 0.400 0.667 0.500 CB 1.364 6 1.451 1.394 0.361 0.296 0.600 0.400 CB 0.717 ? Z: 9 6.238 1.602 0.642 0.420 0.875 0.375 N 1.042 Z: 8 4.633 1.650 0.291 0.203 0.857 0.286 CB 1.365 7 residues pruned to eliminate duplicates Z: 6 3.878 1.784 0.015 0.281 1.000 0.400 O 1.227 Z: 6 2.830 1.474 -0.114 0.414 1.000 0.800 CB 1.061 Z: 7 9.995 1.757 0.533 0.589 1.000 0.500 N 1.391 Z: 6 4.795 1.776 0.627 0.178 1.000 0.200 N 1.094 6 1.719 1.194 0.117 0.297 1.000 0.600 CB 0.723 ? Z: 9 3.814 1.630 0.458 0.358 0.500 0.375 N 1.324 Z: 9 3.707 1.730 0.245 0.434 0.500 0.375 CB 1.304 Z: 6 2.655 1.460 0.154 0.465 0.800 0.800 CB 0.912 Z: 10 7.342 1.916 0.076 0.566 0.889 0.667 CB 1.253 Z: 11 6.343 1.873 0.425 0.217 0.700 0.400 CB 1.497 Z: 7 3.315 1.564 -0.077 0.569 0.833 0.833 N 1.053 Z: 6 2.996 1.648 0.067 0.271 0.800 0.400 O 1.236 Z: 10 9.950 1.840 0.726 0.510 0.778 0.444 CB 1.330 7 1.361 1.380 0.280 0.248 0.500 0.333 CB 0.842 ? Z: 7 2.790 1.929 0.007 0.247 0.833 0.333 CB 0.942 Z: 6 3.431 1.446 0.202 0.406 0.800 0.400 N 1.218 Z: 7 6.321 1.590 0.431 0.381 1.000 0.333 CB 1.286 Z: 9 5.564 1.556 0.657 0.246 0.750 0.375 O 1.364 Z: 6 8.312 2.126 0.194 0.668 1.000 0.800 CB 1.254 Z: 6 3.300 1.459 0.347 0.570 0.600 0.400 O 1.170 Z: 9 2.689 1.664 -0.085 0.292 0.750 0.375 CB 1.052 Z: 11 3.114 1.428 0.611 0.178 0.600 0.100 CB 1.051 Z: 6 4.589 1.533 0.520 0.400 0.800 0.600 CB 1.224 Z: 9 3.683 1.649 0.856 0.297 0.500 0.250 CB 1.067 Z: 18 3.804 1.813 0.100 0.171 0.529 0.235 CB 1.303 Z: 7 4.472 1.454 0.576 0.469 0.667 0.333 CB 1.232 Z: 6 4.108 1.590 0.225 0.448 0.800 0.800 O 1.243 Z: 8 2.634 1.574 0.084 0.211 0.571 0.429 O 1.437 Z: 6 4.279 1.402 0.453 0.641 0.800 0.800 CB 1.029 Z: 7 3.845 1.667 0.251 0.251 0.833 0.500 CB 1.204 Z: 11 2.966 1.519 0.332 0.193 0.600 0.500 CB 1.114 Using tripeptides from previous cycle as seeds Z: 10 4.058 1.353 0.545 0.611 0.667 0.444 CB 0.874 6 1.835 1.358 0.713 0.237 0.800 0.400 CB 0.598 ? Z: 6 8.904 1.848 0.378 0.434 1.000 0.800 O 1.675 Z: 6 2.447 0.875 0.952 0.374 1.000 0.400 O 0.734 Z: 7 3.450 1.608 0.198 0.374 0.833 0.500 CB 1.003 Z: 6 2.874 1.501 0.433 0.253 0.600 0.400 O 1.322 Z: 6 4.342 1.381 0.408 0.384 1.000 0.600 CB 1.130 Z: 6 2.432 1.298 0.299 0.255 0.800 0.200 O 1.067 Z: 8 3.456 1.265 0.868 0.497 0.857 0.429 CB 0.647 Z: 6 3.098 1.316 0.392 0.509 0.800 0.600 N 0.937 7 residues pruned to eliminate duplicates Z: 9 8.154 1.801 0.136 0.456 1.000 0.000 CB 1.474 10 residues pruned to eliminate duplicates Z: 8 5.462 1.851 0.009 0.413 0.857 0.714 CB 1.413 8 residues pruned to eliminate duplicates Z: 12 8.117 1.798 0.270 0.279 0.909 0.364 CB 1.514 12 residues pruned to eliminate duplicates Z: 6 3.046 1.646 -0.396 0.424 1.000 0.400 CA 1.483 Z: 9 6.024 1.410 0.584 0.572 0.875 0.625 O 1.017 Z: 8 4.322 1.554 0.336 0.340 0.714 0.429 CB 1.311 7 1.277 1.299 0.087 0.083 0.667 0.167 N 0.949 ? Z: 6 5.855 1.759 0.639 0.331 0.800 0.800 O 1.366 4 residues pruned to eliminate duplicates Z: 6 5.212 1.528 0.300 0.343 1.000 0.800 CA 1.392 Z: 6 10.298 1.898 0.721 0.645 0.800 0.600 N 1.539 Z: 7 7.092 1.635 0.353 0.728 0.833 0.500 CB 1.280 7 residues pruned to eliminate duplicates Z: 10 11.073 2.029 0.521 0.621 0.778 0.333 N 1.372 6 residues pruned to eliminate duplicates Z: 9 13.144 1.950 0.656 0.760 0.875 0.750 N 1.305 9 residues pruned to eliminate duplicates Z: 6 8.003 1.934 0.588 0.796 0.800 0.800 CB 1.125 6 residues pruned to eliminate duplicates Z: 6 5.619 1.874 1.222 0.327 0.600 0.400 O 1.215 Z: 10 12.038 1.901 0.656 0.641 0.778 0.556 N 1.436 15 residues pruned to eliminate duplicates Z: 7 7.861 1.772 0.784 0.535 0.833 0.833 CB 1.177 7 residues pruned to eliminate duplicates Z: 12 8.367 1.954 0.541 0.445 0.727 0.273 CB 1.219 Z: 9 4.086 1.510 0.595 0.350 0.750 0.375 CB 0.941 5 residues pruned to eliminate duplicates Z: 8 2.251 1.565 0.106 0.398 0.714 0.429 CB 0.766 Z: 14 10.139 1.845 0.191 0.653 0.846 0.462 O 1.312 Z: 6 6.603 1.762 0.553 0.623 0.800 0.400 O 1.202 6 residues pruned to eliminate duplicates Z: 11 7.751 2.153 0.327 0.381 0.700 0.400 CB 1.391 11 residues pruned to eliminate duplicates Z: 7 9.532 2.420 0.185 0.563 1.000 0.500 CB 1.276 7 residues pruned to eliminate duplicates Z: 9 11.503 2.048 0.470 0.573 0.750 0.250 CB 1.677 20 residues pruned to eliminate duplicates Z: 10 17.865 2.292 0.444 0.800 0.889 0.667 CB 1.558 10 residues pruned to eliminate duplicates Z: 9 16.294 2.243 0.578 0.766 0.750 0.500 CB 1.714 9 residues pruned to eliminate duplicates Z: 11 15.270 2.184 0.474 0.653 1.000 0.400 CB 1.301 9 residues pruned to eliminate duplicates Z: 11 14.945 2.151 0.394 0.790 0.900 0.700 CB 1.358 13 residues pruned to eliminate duplicates Z: 11 16.446 2.137 0.493 0.810 0.900 0.700 CB 1.383 11 residues pruned to eliminate duplicates Z: 11 20.098 2.118 0.758 0.810 1.000 0.400 CB 1.303 11 residues pruned to eliminate duplicates Z: 6 2.863 1.570 0.187 0.815 0.800 0.600 CB 0.653 Z: 12 14.239 1.686 0.471 0.899 1.000 0.909 CB 1.238 7 residues pruned to eliminate duplicates Z: 9 9.616 1.721 0.268 0.801 1.000 0.500 O 1.198 8 residues pruned to eliminate duplicates Z: 11 12.991 1.744 0.500 0.846 1.000 0.800 CB 1.167 11 residues pruned to eliminate duplicates Z: 12 15.665 1.773 0.494 0.881 1.000 0.909 CB 1.291 13 residues pruned to eliminate duplicates Z: 13 10.884 1.600 0.625 0.737 0.833 0.417 CB 1.173 13 residues pruned to eliminate duplicates Z: 11 10.431 1.840 0.651 0.666 0.700 0.400 CB 1.330 11 residues pruned to eliminate duplicates Z: 8 11.242 1.892 0.348 0.844 0.857 0.857 O 1.446 8 residues pruned to eliminate duplicates Z: 8 8.443 1.865 0.255 0.687 0.857 0.714 CB 1.341 8 residues pruned to eliminate duplicates Z: 12 8.789 1.838 0.251 0.553 0.727 0.545 CB 1.505 11 residues pruned to eliminate duplicates Z: 12 7.477 1.572 0.723 0.637 0.727 0.364 CB 1.006 210 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 7 D: 8 E: 7 F: 9 G: 12 H: 6 I: 7 J: 8 K: 6 L: 6 M: 8 N: 7 O: 8 P: 6 Q: 10 R: 6 S: 6 T: 6 U: 10 V: 9 W: 8 X: 11 Y: 11 Z: 13 CC for partial structure against native data = 12.46 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.519, Connect. = 0.649 for dens.mod. cycle 1 = 0.300, Contrast = 0.604, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.640, Connect. = 0.698 for dens.mod. cycle 3 = 0.300, Contrast = 0.637, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.636, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.635, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.634, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.634, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.633, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.632, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2046 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 543 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 8.826 2.025 0.218 0.722 0.750 0.625 O 1.381 B: 7 9.854 2.261 -0.199 0.780 1.000 0.833 CB 1.735 C: 9 7.241 1.896 0.039 0.703 0.750 0.625 CB 1.440 D: 7 3.080 2.002 -0.277 0.389 0.833 0.500 CB 1.172 7 1.320 1.791 0.128 0.224 0.500 0.333 CB 0.738 ? E: 7 4.354 1.493 0.398 0.338 0.833 0.500 N 1.220 F: 10 10.089 2.047 0.316 0.844 0.778 0.333 CB 1.194 G: 9 8.037 2.069 -0.201 0.721 0.875 0.625 CB 1.608 9 residues pruned to eliminate duplicates H: 11 5.413 1.772 0.322 0.341 0.600 0.400 CB 1.449 I: 11 4.676 1.536 0.445 0.298 0.700 0.300 CB 1.192 J: 6 2.856 1.948 -0.200 0.333 0.600 0.600 CB 1.641 K: 6 2.748 1.812 0.198 0.289 0.600 0.400 N 1.197 L: 7 6.441 2.164 -0.335 0.663 1.000 0.667 CB 1.571 M: 9 4.196 1.652 -0.124 0.471 0.750 0.375 CB 1.407 4 residues pruned to eliminate duplicates N: 6 5.705 1.469 0.531 0.672 0.800 0.600 N 1.210 O: 8 7.262 2.153 -0.157 0.616 0.857 0.714 CB 1.580 14 residues pruned to eliminate duplicates P: 9 5.602 1.943 0.423 0.225 0.625 0.250 CB 1.580 Q: 8 8.167 1.866 0.485 0.592 0.857 0.857 CB 1.190 R: 11 3.109 1.516 -0.018 0.250 0.800 0.400 CB 1.100 S: 9 7.997 2.052 0.090 0.401 0.875 0.500 CB 1.603 T: 7 6.757 2.162 0.464 0.339 0.833 0.333 CB 1.246 U: 7 3.076 1.584 -0.063 0.377 0.833 0.333 CB 1.157 V: 15 6.879 1.834 0.163 0.285 0.714 0.357 N 1.537 W: 9 6.051 1.962 -0.012 0.449 0.750 0.375 CB 1.550 X: 6 3.076 1.651 0.420 0.291 0.600 0.200 CB 1.236 Y: 9 8.471 2.039 0.379 0.438 0.750 0.625 CB 1.515 Z: 11 5.889 1.967 0.345 0.316 0.700 0.300 CB 1.232 11 residues pruned to eliminate duplicates Z: 6 5.978 1.731 0.349 0.499 0.800 0.600 CB 1.432 Z: 7 7.695 1.995 0.134 0.495 1.000 0.667 O 1.396 7 residues pruned to eliminate duplicates Z: 8 2.358 1.725 0.274 0.218 0.714 0.286 CB 0.790 Z: 6 4.131 1.866 0.658 0.254 0.600 0.200 CB 1.320 7 residues pruned to eliminate duplicates Z: 11 5.235 1.863 0.038 0.598 0.800 0.600 CB 0.974 Z: 16 5.546 1.819 0.022 0.451 0.667 0.333 CB 1.215 Z: 6 6.497 1.934 0.489 0.681 0.800 0.600 CB 1.067 Z: 7 5.893 1.950 0.213 0.793 1.000 0.833 CB 0.786 Z: 9 3.060 1.539 0.162 0.442 0.625 0.500 N 1.027 Z: 10 5.704 1.891 0.650 0.265 0.556 0.222 CB 1.434 Z: 6 6.245 1.612 0.330 0.631 1.000 1.000 O 1.151 Z: 6 4.133 1.561 0.303 0.400 0.800 0.600 CB 1.262 Z: 6 8.440 1.608 1.378 0.740 0.800 0.600 N 0.995 Z: 7 3.991 1.835 0.452 0.266 0.667 0.333 N 1.198 Z: 7 8.898 1.886 -0.035 0.831 1.000 0.833 CB 1.500 8 residues pruned to eliminate duplicates Z: 8 4.717 1.601 0.448 0.370 0.714 0.429 CB 1.237 6 residues pruned to eliminate duplicates Z: 6 5.783 2.037 0.148 0.487 0.800 0.400 CB 1.400 6 residues pruned to eliminate duplicates Z: 6 3.831 1.485 0.482 0.300 0.800 0.600 CB 1.217 Z: 9 3.818 1.680 0.388 0.252 0.750 0.250 CB 1.026 Z: 6 4.061 1.651 -0.037 0.594 0.800 0.400 O 1.305 Z: 6 8.642 1.621 0.471 0.725 1.000 0.400 O 1.323 Z: 8 6.740 1.788 0.371 0.378 0.714 0.286 N 1.659 6 1.126 1.250 0.483 0.154 0.800 0.800 CB 0.519 ? Z: 9 9.986 1.912 0.393 0.692 0.750 0.750 CB 1.483 Z: 6 6.752 1.694 0.365 0.634 0.800 0.800 CB 1.439 Z: 6 4.929 1.651 0.618 0.704 0.600 0.400 CB 1.142 Z: 8 6.150 1.875 0.020 0.501 0.857 0.714 O 1.417 Z: 7 5.559 1.389 0.618 0.482 0.833 0.667 N 1.234 Z: 6 5.925 2.011 0.165 0.791 0.800 0.600 CB 1.096 6 residues pruned to eliminate duplicates Z: 8 2.410 1.659 0.237 0.319 0.429 0.286 CB 1.264 Z: 6 4.559 1.857 0.341 0.355 0.600 0.200 N 1.596 Z: 14 5.093 1.691 0.564 0.204 0.538 0.308 N 1.408 7 1.212 1.649 0.062 0.201 0.500 0.167 CB 0.806 ? Z: 7 4.437 1.772 0.335 0.471 0.667 0.333 N 1.183 Z: 8 5.673 1.913 0.281 0.237 0.857 0.429 N 1.385 Z: 6 4.170 1.473 0.692 0.351 1.000 0.400 CB 0.879 Z: 8 4.277 1.628 0.210 0.409 0.714 0.429 CB 1.264 Z: 6 3.621 1.611 0.326 0.350 0.600 0.400 C 1.486 Z: 6 3.668 1.393 0.783 0.159 0.800 0.400 CB 1.252 Z: 6 3.853 1.540 0.780 0.330 0.600 0.400 CB 1.262 Z: 9 8.716 2.070 0.022 0.548 0.875 0.750 CB 1.588 8 residues pruned to eliminate duplicates Z: 6 3.735 1.953 -0.017 0.300 0.800 0.400 CB 1.359 Z: 9 3.697 1.836 0.623 0.248 0.500 0.250 CB 1.173 Z: 9 2.697 1.684 0.226 0.222 0.500 0.375 O 1.278 Z: 7 2.956 1.766 0.136 0.247 0.500 0.333 O 1.610 Z: 6 2.830 1.716 0.243 0.300 0.600 0.600 O 1.236 Z: 9 4.235 1.742 0.154 0.295 0.625 0.500 CB 1.499 Z: 6 2.634 1.346 0.334 0.358 0.800 0.400 N 0.956 Z: 7 2.655 1.528 0.689 0.229 0.500 0.500 CB 1.153 Z: 7 8.494 1.593 0.576 0.518 1.000 0.667 N 1.357 8 1.990 1.271 0.245 0.392 0.571 0.429 N 0.932 ? Z: 7 5.964 1.788 0.563 0.310 0.833 0.333 N 1.291 Z: 7 4.048 1.590 -0.002 0.521 0.833 0.500 O 1.223 6 residues pruned to eliminate duplicates Z: 7 5.883 1.713 0.330 0.347 0.833 0.667 O 1.494 Z: 6 3.346 1.662 -0.037 0.299 0.800 0.400 CB 1.463 Z: 8 2.885 1.513 0.129 0.175 0.857 0.143 O 1.103 Z: 14 4.248 1.554 0.011 0.224 0.769 0.462 N 1.347 Z: 8 3.186 1.509 0.550 0.426 0.714 0.286 CB 0.779 Z: 6 2.781 1.213 0.547 0.660 0.600 0.400 C 0.952 6 1.538 1.388 -0.038 0.291 0.600 0.400 N 1.086 ? Z: 7 6.053 1.671 0.255 0.387 1.000 0.833 N 1.328 Z: 8 6.411 1.592 0.691 0.362 0.857 0.714 N 1.218 8 residues pruned to eliminate duplicates 6 1.828 1.411 0.476 0.339 0.400 0.400 N 1.170 ? Z: 8 3.581 1.273 0.242 0.360 0.857 0.571 N 1.162 Z: 9 3.808 1.481 0.149 0.327 0.875 0.375 CB 1.093 Z: 7 3.370 1.451 0.511 0.227 0.833 0.333 CB 1.036 6 1.202 1.103 0.126 0.330 0.600 0.400 N 0.869 ? Z: 9 2.883 1.596 -0.040 0.259 0.750 0.625 CB 1.168 Z: 6 2.159 1.240 0.658 0.378 0.600 0.600 N 0.892 Z: 9 6.227 2.059 -0.065 0.426 0.875 0.625 CB 1.411 7 1.970 1.576 1.086 0.189 0.500 0.333 CB 0.711 ? Z: 6 2.348 1.569 0.108 0.330 0.600 0.200 CB 1.212 Z: 7 4.101 1.313 0.260 0.784 1.000 1.000 CB 0.788 Z: 7 5.455 1.498 0.059 0.744 1.000 0.667 CB 1.127 Z: 7 2.476 1.505 0.494 0.239 0.500 0.333 N 1.216 Z: 6 3.044 1.472 0.075 0.463 0.800 0.600 O 1.117 7 1.770 1.497 0.381 0.495 0.333 0.333 CB 1.054 ? 7 1.705 1.494 0.697 0.172 0.500 0.333 N 0.817 ? Z: 7 3.727 1.604 0.033 0.462 0.833 0.167 CB 1.146 Z: 8 3.745 1.105 0.454 0.734 0.857 0.571 N 0.833 Z: 7 3.842 1.790 0.129 0.395 0.833 0.500 CB 1.041 Z: 10 5.203 1.829 0.511 0.648 0.556 0.444 CB 0.984 Z: 7 4.315 1.609 0.469 0.328 0.833 0.167 N 1.080 Z: 6 3.697 1.614 0.467 0.424 0.600 0.200 CA 1.259 Z: 10 3.564 1.898 0.259 0.130 0.556 0.333 O 1.420 Z: 6 2.401 1.701 0.209 0.100 0.800 0.400 CB 1.088 Using tripeptides from previous cycle as seeds Z: 8 4.409 2.029 0.061 0.268 0.714 0.429 CB 1.412 Z: 6 3.379 1.891 -0.142 0.292 0.800 0.200 CB 1.469 5 residues pruned to eliminate duplicates Z: 6 2.509 1.575 0.600 0.436 0.400 0.200 O 1.190 6 residues pruned to eliminate duplicates Z: 10 2.879 1.696 0.099 0.236 0.667 0.444 CB 1.050 11 residues pruned to eliminate duplicates Z: 6 5.913 1.531 1.019 0.516 0.800 0.400 N 1.053 Z: 8 4.101 1.787 0.057 0.285 0.857 0.286 CB 1.220 8 residues pruned to eliminate duplicates Z: 9 5.877 1.820 0.260 0.321 0.750 0.500 CB 1.471 6 residues pruned to eliminate duplicates Z: 8 3.306 1.520 0.326 0.469 0.714 0.571 CB 0.896 Z: 7 3.065 1.577 0.079 0.561 0.667 0.167 CB 1.040 Z: 8 2.126 1.296 0.849 0.199 0.571 0.143 CB 0.839 6 residues pruned to eliminate duplicates Z: 7 7.219 1.675 0.798 0.324 0.833 0.500 N 1.425 7 residues pruned to eliminate duplicates Z: 6 5.217 1.707 0.486 0.351 0.800 0.400 N 1.352 6 residues pruned to eliminate duplicates Z: 9 10.290 1.791 0.876 0.393 0.875 0.500 CB 1.386 8 residues pruned to eliminate duplicates Z: 8 4.706 1.505 0.560 0.297 0.714 0.286 O 1.331 8 residues pruned to eliminate duplicates Z: 6 3.736 1.745 -0.187 0.473 1.000 0.800 O 1.210 Z: 8 6.138 1.453 0.652 0.514 1.000 0.714 CB 0.953 8 residues pruned to eliminate duplicates Z: 8 4.413 1.402 0.557 0.282 0.857 0.286 O 1.140 Z: 6 2.642 1.047 1.419 0.532 0.800 0.400 N 0.565 6 residues pruned to eliminate duplicates 6 1.429 1.436 0.254 0.260 0.600 0.000 CB 0.778 ? Z: 7 3.536 1.363 0.644 0.393 0.667 0.333 CB 1.082 Z: 6 4.044 1.878 0.296 0.477 0.800 0.400 CB 0.951 5 residues pruned to eliminate duplicates Z: 7 6.526 1.928 0.270 0.624 0.667 0.667 CB 1.452 Z: 8 8.101 1.783 0.728 0.686 0.714 0.286 CB 1.173 Z: 8 7.050 1.801 0.611 0.666 0.714 0.429 CB 1.103 Z: 9 9.530 1.736 0.654 0.708 0.750 0.375 CB 1.295 23 residues pruned to eliminate duplicates Z: 8 8.243 1.771 0.783 0.777 0.714 0.286 CB 1.082 8 residues pruned to eliminate duplicates Z: 7 5.368 1.761 0.261 0.232 0.833 0.333 O 1.618 Z: 9 7.276 1.541 0.568 0.598 0.875 0.750 CB 1.108 7 residues pruned to eliminate duplicates Z: 6 3.746 1.461 0.007 0.561 1.000 0.400 O 1.073 Z: 10 13.709 1.669 0.786 0.613 0.889 0.333 CB 1.550 Z: 9 6.342 1.734 0.639 0.383 0.625 0.125 CB 1.429 9 residues pruned to eliminate duplicates Z: 14 7.309 1.850 0.363 0.298 0.692 0.308 CB 1.455 14 residues pruned to eliminate duplicates Z: 9 3.514 2.013 -0.054 0.283 0.750 0.125 CB 1.111 9 residues pruned to eliminate duplicates Z: 10 4.390 1.673 0.733 0.208 0.556 0.222 CB 1.284 Z: 8 4.061 1.379 0.335 0.630 0.857 0.429 CB 0.860 Z: 8 5.228 1.459 0.297 0.603 1.000 0.571 CB 0.947 7 residues pruned to eliminate duplicates Z: 7 2.761 1.614 0.005 0.377 0.667 0.500 O 1.189 6 residues pruned to eliminate duplicates Z: 7 4.526 1.732 0.414 0.305 0.667 0.333 O 1.406 Z: 6 2.509 1.623 0.407 0.214 0.600 0.000 O 1.147 Z: 13 16.683 1.892 0.226 0.781 1.000 0.500 CB 1.620 Z: 11 12.726 1.730 0.373 0.784 1.000 0.600 N 1.319 11 residues pruned to eliminate duplicates Z: 13 9.380 2.017 0.163 0.388 0.833 0.417 N 1.561 13 residues pruned to eliminate duplicates Z: 10 7.963 2.058 0.420 0.276 0.778 0.222 CB 1.506 10 residues pruned to eliminate duplicates Z: 10 6.664 1.996 0.109 0.266 0.889 0.444 CB 1.473 10 residues pruned to eliminate duplicates Z: 9 10.372 2.022 0.539 0.475 0.750 0.500 O 1.612 9 residues pruned to eliminate duplicates Z: 7 2.877 1.861 0.745 0.302 0.333 0.333 O 1.352 7 residues pruned to eliminate duplicates Z: 11 5.631 1.798 0.092 0.366 0.800 0.100 O 1.309 Z: 9 8.031 1.889 0.626 0.591 0.750 0.500 CB 1.130 Z: 7 18.679 2.150 0.495 0.806 1.000 0.667 CB 1.817 16 residues pruned to eliminate duplicates Z: 8 15.637 2.221 0.548 0.531 0.857 0.571 N 1.945 8 residues pruned to eliminate duplicates Z: 8 18.749 2.193 0.728 0.592 1.000 0.429 N 1.714 8 residues pruned to eliminate duplicates Z: 10 16.765 2.135 0.724 0.736 0.889 0.333 CB 1.382 10 residues pruned to eliminate duplicates Z: 10 15.747 2.068 0.725 0.708 0.889 0.333 CB 1.370 10 residues pruned to eliminate duplicates Z: 12 13.673 2.022 0.441 0.654 1.000 0.364 CB 1.226 12 residues pruned to eliminate duplicates Z: 10 11.176 2.079 0.432 0.681 0.778 0.444 CB 1.363 10 residues pruned to eliminate duplicates Z: 27 15.444 1.914 0.340 0.551 0.923 0.385 CB 1.217 10 residues pruned to eliminate duplicates Z: 12 15.008 1.839 0.625 0.801 1.000 0.455 CB 1.164 9 residues pruned to eliminate duplicates Z: 9 10.238 1.784 0.703 0.755 1.000 0.375 CB 0.949 9 residues pruned to eliminate duplicates Z: 7 5.692 2.009 0.323 0.672 0.500 0.333 CB 1.492 7 residues pruned to eliminate duplicates Z: 7 7.160 2.026 0.225 0.407 1.000 0.500 CB 1.299 Z: 12 12.561 1.807 0.877 0.615 0.727 0.545 CB 1.377 7 residues pruned to eliminate duplicates Z: 12 10.092 1.835 0.663 0.788 0.818 0.636 CB 0.946 24 residues pruned to eliminate duplicates Z: 10 11.259 1.993 0.605 0.450 0.778 0.667 CB 1.587 10 residues pruned to eliminate duplicates Z: 11 10.087 1.843 0.727 0.504 0.700 0.400 CB 1.426 11 residues pruned to eliminate duplicates Z: 10 13.282 2.046 0.697 0.509 0.889 0.444 CB 1.422 17 residues pruned to eliminate duplicates Z: 9 9.314 1.957 0.361 0.544 0.750 0.375 N 1.578 9 residues pruned to eliminate duplicates Z: 6 7.995 1.877 0.829 0.790 0.600 0.200 CB 1.346 6 residues pruned to eliminate duplicates 207 residues left after pruning, divided into chains as follows: A: 11 B: 8 C: 7 D: 6 E: 7 F: 7 G: 7 H: 8 I: 8 J: 7 K: 8 L: 6 M: 8 N: 10 O: 9 P: 8 Q: 9 R: 9 S: 6 T: 10 U: 10 V: 27 W: 11 CC for partial structure against native data = 13.12 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.499, Connect. = 0.651 for dens.mod. cycle 1 = 0.300, Contrast = 0.582, Connect. = 0.679 for dens.mod. cycle 2 = 0.300, Contrast = 0.629, Connect. = 0.710 for dens.mod. cycle 3 = 0.300, Contrast = 0.631, Connect. = 0.717 for dens.mod. cycle 4 = 0.300, Contrast = 0.634, Connect. = 0.724 for dens.mod. cycle 5 = 0.300, Contrast = 0.635, Connect. = 0.728 for dens.mod. cycle 6 = 0.300, Contrast = 0.635, Connect. = 0.731 for dens.mod. cycle 7 = 0.300, Contrast = 0.635, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.634, Connect. = 0.735 for dens.mod. cycle 9 = 0.300, Contrast = 0.633, Connect. = 0.737 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2030 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 540 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 9.039 2.232 -0.205 0.568 0.875 0.625 O 1.927 B: 8 10.861 2.241 -0.099 0.536 1.000 0.571 O 1.962 9 residues pruned to eliminate duplicates C: 6 6.017 1.972 0.293 0.278 0.800 0.200 O 1.697 D: 7 8.072 2.036 0.223 0.493 0.833 0.333 O 1.599 E: 6 3.137 1.778 0.592 0.280 0.400 0.400 CB 1.588 F: 9 7.000 2.122 -0.232 0.725 0.875 0.625 CB 1.416 G: 8 8.834 1.841 0.380 0.854 0.857 0.857 CB 1.132 H: 16 7.950 1.841 0.244 0.298 0.800 0.533 CB 1.404 I: 6 4.840 1.910 0.424 0.542 0.800 0.400 CB 0.955 J: 6 6.478 1.860 0.683 0.414 0.600 0.400 CB 1.687 K: 9 14.725 2.137 0.204 0.785 0.875 0.625 N 1.800 8 residues pruned to eliminate duplicates L: 8 6.450 2.008 -0.118 0.620 1.000 0.429 CB 1.229 8 residues pruned to eliminate duplicates M: 8 7.052 1.896 0.096 0.505 0.857 0.571 O 1.489 7 residues pruned to eliminate duplicates N: 6 3.263 1.856 0.406 0.338 0.600 0.400 N 1.113 O: 6 3.166 1.542 0.784 0.234 0.600 0.400 O 1.169 P: 8 4.927 1.869 0.071 0.369 0.714 0.429 O 1.499 8 residues pruned to eliminate duplicates Q: 7 3.862 1.563 0.550 0.368 0.667 0.500 O 1.125 R: 9 13.001 2.013 0.532 0.669 0.875 0.625 O 1.457 9 residues pruned to eliminate duplicates S: 7 4.598 1.808 0.478 0.289 0.667 0.333 CB 1.335 T: 6 6.479 2.024 0.089 0.503 0.800 0.600 CB 1.639 U: 12 7.110 2.031 -0.129 0.435 0.818 0.455 CB 1.585 12 residues pruned to eliminate duplicates V: 6 4.651 2.120 0.166 0.329 0.600 0.600 N 1.691 W: 9 4.240 2.074 0.227 0.248 0.500 0.500 CB 1.575 X: 9 8.526 2.002 0.297 0.350 0.875 0.375 CB 1.561 Y: 7 7.593 1.833 0.520 0.446 0.833 0.333 N 1.412 5 residues pruned to eliminate duplicates Z: 10 3.234 1.859 0.171 0.149 0.556 0.222 CB 1.375 Z: 8 8.306 2.143 0.375 0.571 0.571 0.429 CB 1.741 8 residues pruned to eliminate duplicates Z: 7 10.348 2.216 0.526 0.419 1.000 0.333 CB 1.359 Z: 8 4.971 2.163 0.260 0.273 0.571 0.286 CB 1.562 8 residues pruned to eliminate duplicates Z: 6 5.848 1.744 0.864 0.649 0.800 0.600 CB 0.875 Z: 9 4.601 2.057 -0.195 0.419 0.750 0.750 CB 1.425 9 residues pruned to eliminate duplicates Z: 6 3.758 1.921 0.120 0.541 0.800 0.600 CB 0.938 6 residues pruned to eliminate duplicates Z: 6 5.068 2.131 0.386 0.291 0.600 0.400 O 1.618 6 residues pruned to eliminate duplicates Z: 7 4.037 1.734 0.212 0.387 0.667 0.333 CB 1.326 Z: 7 4.483 1.795 0.303 0.334 0.667 0.333 O 1.407 Z: 6 3.933 1.444 0.087 0.540 1.000 0.400 O 1.078 Z: 9 7.946 2.188 -0.268 0.598 0.875 0.750 CB 1.825 8 residues pruned to eliminate duplicates Z: 10 5.552 1.864 0.237 0.430 0.778 0.556 CB 1.109 6 residues pruned to eliminate duplicates Z: 6 2.696 1.854 -0.268 0.430 0.800 0.600 CB 1.194 Z: 6 5.583 1.791 0.846 0.333 0.600 0.400 CB 1.511 Z: 7 7.089 1.924 0.226 0.613 0.833 0.500 CB 1.323 7 residues pruned to eliminate duplicates Z: 10 13.776 1.789 0.782 0.745 0.889 0.667 CB 1.301 6 residues pruned to eliminate duplicates Z: 6 6.390 1.795 0.080 0.758 0.800 0.400 O 1.466 Z: 8 8.497 1.969 0.116 0.608 1.000 0.429 O 1.320 Z: 9 5.537 1.881 0.049 0.352 0.875 0.375 O 1.331 Z: 8 9.609 1.732 0.680 0.835 0.857 0.714 CB 1.091 8 residues pruned to eliminate duplicates Z: 8 6.039 1.935 0.088 0.413 0.857 0.714 CB 1.386 Z: 6 2.798 1.569 -0.034 0.407 0.800 0.400 O 1.138 Z: 9 6.394 1.724 0.250 0.433 0.875 0.375 CB 1.285 Z: 11 6.092 1.868 0.404 0.423 0.600 0.300 CB 1.327 Z: 11 4.215 1.773 0.093 0.567 0.800 0.800 CB 0.806 Z: 8 18.135 2.127 0.922 0.675 0.857 0.714 CB 1.665 Z: 6 4.429 1.791 0.112 0.365 1.000 0.600 O 1.150 Z: 7 9.469 2.257 0.042 0.415 1.000 0.500 CB 1.797 7 residues pruned to eliminate duplicates Z: 8 3.518 1.546 0.129 0.337 0.714 0.286 CB 1.274 Z: 7 4.634 1.946 -0.041 0.246 0.833 0.333 O 1.631 Z: 7 5.009 1.878 0.080 0.509 0.667 0.500 CB 1.499 Z: 7 5.109 1.899 0.221 0.372 0.667 0.500 CB 1.548 Z: 8 8.584 2.070 0.117 0.635 0.857 0.714 CB 1.442 16 residues pruned to eliminate duplicates Z: 9 8.367 1.766 0.550 0.714 0.625 0.375 N 1.424 8 residues pruned to eliminate duplicates Z: 8 4.835 1.812 0.394 0.338 0.714 0.286 N 1.209 Z: 7 4.082 1.750 0.275 0.142 0.833 0.500 N 1.395 Z: 8 2.292 1.878 0.114 0.211 0.429 0.286 CB 1.359 Z: 11 6.254 1.997 -0.199 0.416 0.900 0.500 CB 1.499 Z: 9 3.550 1.629 0.473 0.398 0.500 0.375 O 1.164 7 residues pruned to eliminate duplicates 8 1.894 1.637 -0.056 0.281 0.857 0.571 CB 0.692 ? Z: 8 4.112 1.606 0.338 0.315 0.714 0.429 CB 1.243 Z: 7 7.215 2.087 0.013 0.281 1.000 0.500 N 1.784 Z: 6 2.682 1.888 -0.004 0.309 0.600 0.600 N 1.315 8 1.994 1.451 0.384 0.130 0.714 0.143 N 0.834 ? Z: 9 4.388 1.725 0.404 0.236 0.625 0.250 O 1.393 Z: 10 5.136 1.783 0.726 0.160 0.778 0.333 CB 1.083 10 residues pruned to eliminate duplicates Z: 12 10.650 1.974 0.205 0.756 0.909 0.636 CB 1.183 Z: 8 5.915 1.621 0.275 0.338 1.000 0.857 CB 1.290 6 1.580 1.591 -0.195 0.237 0.800 0.400 O 0.936 ? Z: 10 4.818 1.520 0.532 0.312 0.778 0.444 CB 1.092 Z: 7 8.602 1.961 0.185 0.829 0.833 0.833 N 1.364 7 residues pruned to eliminate duplicates Z: 6 5.410 1.763 0.145 0.761 0.800 0.600 O 1.189 6 residues pruned to eliminate duplicates Z: 7 9.826 1.857 0.257 0.631 1.000 0.667 N 1.520 7 residues pruned to eliminate duplicates Z: 7 3.066 1.677 0.518 0.310 0.500 0.333 CB 1.214 Z: 8 2.439 1.806 0.050 0.199 0.714 0.429 CB 0.973 Z: 6 3.292 1.480 0.302 0.589 0.800 0.400 CB 0.877 9 1.664 1.553 0.222 0.062 0.500 0.125 CB 1.103 ? Z: 9 3.482 1.773 0.015 0.425 0.625 0.375 CB 1.184 Z: 7 10.451 1.552 0.681 0.764 1.000 1.000 O 1.294 Z: 7 6.673 1.977 0.188 0.535 0.833 0.500 CB 1.345 Z: 8 2.269 1.555 0.246 0.233 0.571 0.571 CB 1.057 Z: 7 2.624 1.739 -0.326 0.128 1.000 0.167 CB 1.455 Z: 14 6.280 1.829 0.417 0.305 0.692 0.385 CB 1.206 Z: 7 4.267 1.661 0.214 0.587 0.667 0.333 CB 1.192 Z: 9 3.477 1.694 0.483 0.216 0.625 0.375 CB 1.093 9 residues pruned to eliminate duplicates Z: 8 7.992 1.701 0.831 0.267 0.857 0.143 N 1.475 Z: 8 5.586 1.843 0.105 0.520 0.857 0.571 O 1.187 Z: 9 8.927 1.966 0.685 0.635 0.750 0.625 CB 1.119 Z: 15 9.086 1.687 0.335 0.342 0.857 0.214 CB 1.495 Z: 8 5.282 1.728 0.196 0.379 0.857 0.286 N 1.282 Z: 9 2.805 1.700 0.118 0.416 0.625 0.625 CB 0.911 Z: 11 6.053 1.788 0.184 0.298 0.800 0.400 CB 1.416 Z: 7 4.578 1.292 0.274 0.637 1.000 0.667 N 0.998 Z: 6 2.832 1.986 0.127 0.341 0.800 0.200 CB 0.841 Z: 6 3.995 1.481 0.264 0.539 0.800 0.400 O 1.148 Z: 6 5.161 1.299 0.623 0.605 1.000 0.800 C 0.991 Z: 13 8.122 1.943 0.287 0.421 0.833 0.500 CB 1.222 21 residues pruned to eliminate duplicates Z: 7 5.812 1.991 0.074 0.442 0.667 0.167 O 1.768 Z: 6 2.678 1.398 0.128 0.414 0.800 0.600 N 1.039 10 1.934 1.658 0.088 0.166 0.444 0.333 CB 1.208 ? Z: 7 5.447 1.585 0.530 0.390 0.833 0.667 CB 1.236 Z: 8 5.505 1.871 0.348 0.361 0.857 0.429 CB 1.118 8 residues pruned to eliminate duplicates 7 1.395 1.458 0.179 0.083 0.500 0.167 CB 1.136 ? Z: 7 2.349 1.478 0.668 0.317 0.500 0.333 CB 0.951 Z: 13 3.993 1.769 0.280 0.236 0.583 0.333 CB 1.185 Z: 7 4.021 1.930 0.113 0.393 0.667 0.500 CB 1.284 Z: 6 4.861 1.378 0.447 0.753 0.800 0.800 N 1.088 Z: 6 5.963 1.470 0.309 0.574 1.000 0.600 N 1.290 Z: 7 4.691 1.380 0.260 0.650 1.000 0.833 CB 0.957 Z: 6 6.058 1.784 0.108 0.360 1.000 0.400 N 1.594 Z: 6 4.628 1.864 0.553 0.254 0.800 0.400 CB 1.184 6 0.964 1.542 0.627 0.100 0.400 0.200 CB 0.716 ? Z: 10 7.954 1.848 0.114 0.379 0.889 0.444 CB 1.648 19 residues pruned to eliminate duplicates Z: 7 3.977 1.856 0.424 0.359 0.500 0.333 CB 1.431 Z: 6 5.200 1.535 1.143 0.431 0.600 0.600 O 1.265 Z: 6 2.139 1.342 -0.027 0.495 0.800 0.600 CB 0.920 Z: 6 3.363 1.575 0.459 0.515 0.600 0.400 CB 1.075 Z: 7 4.392 1.618 0.419 0.372 0.667 0.333 N 1.343 Z: 6 4.693 1.717 0.237 0.339 0.800 0.400 CB 1.473 6 residues pruned to eliminate duplicates Z: 10 6.045 1.559 0.627 0.452 0.667 0.222 CB 1.251 Z: 7 5.431 1.871 0.181 0.586 0.667 0.667 N 1.386 Z: 6 7.926 1.687 0.430 0.695 1.000 0.800 N 1.230 Z: 10 9.184 1.700 0.409 0.542 0.889 0.556 N 1.379 Z: 9 5.147 1.541 0.459 0.247 0.750 0.375 CB 1.445 Z: 7 5.988 1.707 0.165 0.458 0.833 0.500 N 1.539 4 residues pruned to eliminate duplicates 6 1.902 1.324 0.748 0.411 0.400 0.400 CB 1.008 ? Z: 7 4.806 1.959 0.084 0.213 0.833 0.667 CB 1.556 7 residues pruned to eliminate duplicates Z: 8 8.831 2.014 0.402 0.652 0.714 0.714 CB 1.436 6 residues pruned to eliminate duplicates Z: 7 7.018 2.238 -0.217 0.562 1.000 0.333 CB 1.539 7 residues pruned to eliminate duplicates Z: 6 3.995 1.601 0.289 0.287 0.800 0.600 CB 1.375 Using tripeptides from previous cycle as seeds Z: 6 3.430 2.032 0.271 0.151 0.600 0.000 CB 1.522 8 residues pruned to eliminate duplicates Z: 7 4.471 1.348 0.573 0.334 1.000 0.500 N 1.032 Z: 6 4.140 1.685 -0.153 0.579 1.000 0.600 CB 1.202 Z: 7 2.562 1.438 0.198 0.483 0.667 0.667 O 0.927 6 residues pruned to eliminate duplicates Z: 7 4.191 1.749 0.112 0.379 0.833 0.667 O 1.202 7 residues pruned to eliminate duplicates Z: 7 5.003 1.792 0.052 0.359 0.833 0.500 O 1.513 5 residues pruned to eliminate duplicates Z: 7 3.824 1.555 0.542 0.337 0.667 0.167 N 1.167 7 1.475 1.179 0.132 0.320 0.667 0.167 CB 0.825 ? Z: 7 3.279 1.484 0.746 0.186 0.667 0.333 C 1.130 Z: 7 5.339 1.688 0.128 0.375 1.000 0.500 N 1.309 6 residues pruned to eliminate duplicates Z: 6 4.620 1.530 0.697 0.311 0.800 0.400 O 1.226 Z: 8 6.088 1.735 0.003 0.824 1.000 1.000 CB 0.999 4 residues pruned to eliminate duplicates Z: 8 7.852 1.822 0.254 0.616 0.857 0.429 CB 1.358 8 residues pruned to eliminate duplicates Z: 8 3.657 1.877 -0.011 0.545 0.714 0.429 CB 0.998 8 residues pruned to eliminate duplicates Z: 6 6.838 1.729 0.145 0.548 1.000 0.800 CB 1.474 6 residues pruned to eliminate duplicates Z: 7 8.463 1.942 0.448 0.700 0.833 0.833 CB 1.228 7 residues pruned to eliminate duplicates Z: 8 8.079 1.906 0.223 0.482 0.857 0.286 N 1.556 6 residues pruned to eliminate duplicates Z: 10 7.875 1.621 0.204 0.797 0.889 0.556 O 1.166 10 residues pruned to eliminate duplicates Z: 6 5.426 1.865 0.079 0.742 0.800 0.600 O 1.214 6 residues pruned to eliminate duplicates Z: 10 2.680 1.388 0.325 0.500 0.667 0.222 O 0.729 10 residues pruned to eliminate duplicates Z: 6 3.001 1.685 0.080 0.570 0.600 0.200 CB 1.149 Z: 8 6.021 1.858 0.445 0.310 0.714 0.286 O 1.465 Z: 6 6.664 2.040 0.560 0.252 0.800 0.400 O 1.557 Z: 6 2.057 1.607 -0.373 0.647 1.000 0.800 CB 0.797 6 residues pruned to eliminate duplicates Z: 11 8.804 1.906 0.442 0.363 0.700 0.500 CB 1.677 11 residues pruned to eliminate duplicates Z: 8 11.497 1.960 0.653 0.446 0.857 0.143 N 1.654 8 residues pruned to eliminate duplicates Z: 6 9.608 1.768 0.594 0.780 1.000 0.600 O 1.191 6 residues pruned to eliminate duplicates Z: 9 8.162 1.921 0.442 0.404 0.750 0.250 N 1.537 9 residues pruned to eliminate duplicates Z: 8 11.884 1.953 0.412 0.439 1.000 0.429 N 1.735 8 residues pruned to eliminate duplicates Z: 7 9.254 1.836 0.464 0.469 1.000 0.667 N 1.450 7 residues pruned to eliminate duplicates Z: 6 5.699 1.952 0.126 0.355 1.000 0.200 O 1.357 6 residues pruned to eliminate duplicates Z: 7 4.674 1.682 0.493 0.259 0.833 0.333 O 1.201 7 residues pruned to eliminate duplicates Z: 6 6.510 2.072 0.480 0.235 0.800 0.200 O 1.614 6 residues pruned to eliminate duplicates Z: 6 7.311 1.424 1.004 0.616 1.000 0.400 O 1.027 4 residues pruned to eliminate duplicates Z: 6 3.041 1.285 0.783 0.478 0.600 0.400 N 1.011 6 residues pruned to eliminate duplicates Z: 7 4.789 1.670 0.317 0.452 0.667 0.333 CB 1.402 6 residues pruned to eliminate duplicates Z: 8 8.475 1.957 0.306 0.787 0.714 0.714 CB 1.364 Z: 10 8.774 1.830 0.465 0.702 0.667 0.444 CB 1.361 9 residues pruned to eliminate duplicates Z: 7 8.222 2.000 0.427 0.819 0.833 0.500 CB 1.070 7 residues pruned to eliminate duplicates Z: 9 9.262 1.831 0.352 0.815 0.875 0.625 CB 1.150 8 residues pruned to eliminate duplicates Z: 9 7.919 1.900 0.431 0.638 0.750 0.375 CB 1.207 10 residues pruned to eliminate duplicates Z: 6 5.847 1.971 0.110 0.621 0.800 0.600 O 1.333 Z: 6 5.948 2.082 -0.048 0.482 0.800 0.400 O 1.708 Z: 10 9.930 1.883 0.287 0.588 0.889 0.444 CB 1.413 Z: 6 3.802 1.740 -0.230 0.591 1.000 0.600 CB 1.164 6 residues pruned to eliminate duplicates Z: 7 3.599 1.580 -0.296 0.459 1.000 0.667 O 1.377 6 residues pruned to eliminate duplicates Z: 6 9.531 2.006 0.767 0.428 0.800 0.200 N 1.620 14 residues pruned to eliminate duplicates Z: 10 15.647 1.880 0.712 0.568 0.889 0.222 N 1.708 10 residues pruned to eliminate duplicates Z: 10 7.850 1.665 0.075 0.739 0.889 0.333 N 1.328 10 residues pruned to eliminate duplicates Z: 10 10.770 1.933 0.131 0.667 0.889 0.444 CB 1.584 10 residues pruned to eliminate duplicates Z: 8 8.675 1.967 -0.045 0.567 1.000 0.429 CB 1.636 Z: 8 10.950 1.903 0.330 0.816 0.857 0.429 CB 1.450 16 residues pruned to eliminate duplicates Z: 6 10.070 2.070 0.497 0.297 1.000 0.400 O 1.824 6 residues pruned to eliminate duplicates Z: 8 13.747 2.317 0.030 0.602 1.000 0.571 CB 1.975 8 residues pruned to eliminate duplicates Z: 11 6.940 1.981 -0.132 0.474 0.900 0.700 CB 1.456 28 residues pruned to eliminate duplicates Z: 6 5.217 1.898 0.272 0.310 0.800 0.600 N 1.492 6 residues pruned to eliminate duplicates Z: 10 6.257 2.189 -0.219 0.427 0.778 0.556 CB 1.692 10 residues pruned to eliminate duplicates Z: 15 7.437 1.963 -0.002 0.405 0.786 0.571 CB 1.428 15 residues pruned to eliminate duplicates Z: 10 8.225 2.047 0.130 0.447 0.778 0.556 CB 1.608 10 residues pruned to eliminate duplicates Z: 14 10.126 1.716 0.582 0.442 0.769 0.154 O 1.429 Z: 9 12.142 2.021 0.442 0.691 0.875 0.625 CB 1.414 22 residues pruned to eliminate duplicates Z: 9 9.527 1.722 0.888 0.574 0.750 0.250 CB 1.286 9 residues pruned to eliminate duplicates Z: 7 12.250 2.182 0.161 0.632 1.000 0.167 CB 1.745 7 residues pruned to eliminate duplicates Z: 7 7.414 2.079 0.096 0.734 0.833 0.667 CB 1.293 7 residues pruned to eliminate duplicates Z: 7 12.609 2.064 0.609 0.761 0.833 0.500 CB 1.475 17 residues pruned to eliminate duplicates Z: 6 11.704 2.195 0.586 0.792 0.800 0.600 CB 1.455 6 residues pruned to eliminate duplicates Z: 16 14.678 2.068 0.271 0.485 0.933 0.533 CB 1.568 8 residues pruned to eliminate duplicates Z: 9 8.117 1.903 0.459 0.530 0.750 0.375 CB 1.339 9 residues pruned to eliminate duplicates Z: 17 12.228 2.079 0.077 0.493 0.875 0.375 CB 1.571 17 residues pruned to eliminate duplicates Z: 22 11.244 2.034 0.042 0.458 0.857 0.476 CB 1.410 20 residues pruned to eliminate duplicates Z: 10 21.101 2.258 0.661 0.752 0.889 0.444 CB 1.685 15 residues pruned to eliminate duplicates Z: 9 16.792 2.247 0.605 0.664 0.750 0.250 CB 1.886 9 residues pruned to eliminate duplicates Z: 14 10.553 2.053 0.192 0.536 0.846 0.462 CB 1.364 14 residues pruned to eliminate duplicates Z: 22 14.145 2.060 0.134 0.592 0.810 0.333 CB 1.494 22 residues pruned to eliminate duplicates Z: 8 12.307 2.111 0.748 0.640 0.714 0.429 N 1.548 8 residues pruned to eliminate duplicates Z: 18 16.515 2.053 0.371 0.588 0.824 0.471 CB 1.588 18 residues pruned to eliminate duplicates Z: 17 17.114 2.082 0.546 0.660 0.812 0.438 CB 1.410 17 residues pruned to eliminate duplicates Z: 11 12.444 2.145 0.301 0.646 0.800 0.500 CB 1.538 11 residues pruned to eliminate duplicates Z: 11 11.133 2.075 0.532 0.692 0.600 0.300 CB 1.548 11 residues pruned to eliminate duplicates Z: 12 8.316 1.960 0.242 0.383 0.727 0.182 N 1.604 Z: 10 8.108 2.111 -0.005 0.663 0.778 0.667 CB 1.422 11 residues pruned to eliminate duplicates Z: 9 8.982 2.081 -0.183 0.804 0.875 0.500 CB 1.637 9 residues pruned to eliminate duplicates Z: 10 11.882 2.142 0.264 0.650 0.889 0.778 CB 1.432 11 residues pruned to eliminate duplicates Z: 9 10.750 2.060 0.099 0.869 0.875 0.875 CB 1.402 9 residues pruned to eliminate duplicates Z: 14 11.354 1.762 0.346 0.790 0.846 0.692 CB 1.216 10 residues pruned to eliminate duplicates Z: 8 13.028 2.097 0.220 0.744 1.000 0.571 CB 1.547 8 residues pruned to eliminate duplicates Z: 10 6.719 1.878 0.374 0.321 0.778 0.333 N 1.359 10 residues pruned to eliminate duplicates Z: 9 8.905 2.223 -0.042 0.677 0.750 0.625 O 1.675 9 residues pruned to eliminate duplicates 198 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 7 D: 9 E: 7 F: 6 G: 7 H: 6 I: 6 J: 11 K: 8 L: 6 M: 15 N: 9 O: 9 P: 10 Q: 7 R: 10 S: 12 T: 29 U: 9 CC for partial structure against native data = 12.39 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.548, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.635, Connect. = 0.677 for dens.mod. cycle 2 = 0.300, Contrast = 0.669, Connect. = 0.706 for dens.mod. cycle 3 = 0.300, Contrast = 0.662, Connect. = 0.715 for dens.mod. cycle 4 = 0.300, Contrast = 0.658, Connect. = 0.721 for dens.mod. cycle 5 = 0.300, Contrast = 0.655, Connect. = 0.726 for dens.mod. cycle 6 = 0.300, Contrast = 0.653, Connect. = 0.730 for dens.mod. cycle 7 = 0.300, Contrast = 0.650, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.648, Connect. = 0.735 for dens.mod. cycle 9 = 0.300, Contrast = 0.646, Connect. = 0.737 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2080 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 544 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 4.410 1.820 0.475 0.250 0.667 0.333 O 1.342 B: 7 5.447 1.920 0.111 0.502 0.833 0.500 CB 1.248 C: 6 5.789 2.064 0.256 0.319 1.000 0.600 CB 1.220 D: 6 5.920 2.014 0.146 0.435 0.800 0.600 O 1.533 7 residues pruned to eliminate duplicates E: 6 4.237 2.309 -0.103 0.312 0.600 0.400 CB 1.879 F: 10 11.377 1.846 0.266 0.802 0.889 0.444 CB 1.402 G: 6 3.573 2.051 0.236 0.423 0.600 0.600 CB 1.139 6 residues pruned to eliminate duplicates H: 7 5.759 1.697 0.623 0.594 0.833 0.667 CB 0.936 I: 7 7.211 1.822 0.216 0.659 1.000 0.667 CB 1.147 J: 6 10.855 1.856 0.770 0.865 0.800 0.600 CB 1.353 K: 6 5.776 2.019 0.457 0.374 0.800 0.400 CB 1.257 L: 6 6.359 1.665 0.556 0.657 0.800 0.600 CB 1.186 M: 7 9.716 2.204 1.006 0.429 0.667 0.333 CB 1.448 N: 8 4.593 1.595 0.468 0.285 0.857 0.714 CB 1.102 O: 8 9.101 2.034 -0.085 0.747 1.000 1.000 O 1.482 P: 12 6.171 1.751 0.411 0.379 0.636 0.545 N 1.347 Q: 10 10.922 1.819 0.324 0.787 0.778 0.556 O 1.512 R: 7 6.924 1.943 0.277 0.559 0.833 0.833 CB 1.291 S: 7 6.226 2.002 0.002 0.517 0.833 0.667 CB 1.494 T: 9 8.323 1.972 0.450 0.365 0.750 0.375 N 1.585 U: 6 8.373 1.540 1.067 0.688 0.800 0.800 O 1.238 V: 7 5.705 2.087 -0.346 0.733 1.000 0.667 CB 1.384 7 residues pruned to eliminate duplicates W: 10 6.072 1.771 0.412 0.298 0.667 0.333 CB 1.521 X: 8 3.113 1.892 0.051 0.455 0.857 0.714 CB 0.722 Y: 8 4.090 1.772 0.073 0.283 0.714 0.429 N 1.455 Z: 11 4.762 1.771 0.098 0.482 0.600 0.500 CB 1.313 Z: 9 5.746 1.754 0.801 0.342 0.625 0.250 CB 1.222 Z: 9 6.206 1.544 0.136 0.788 1.000 0.500 CB 0.971 Z: 9 8.885 1.940 0.196 0.679 0.875 0.625 CB 1.312 Z: 10 14.580 1.736 0.487 0.841 1.000 0.889 CB 1.404 6 residues pruned to eliminate duplicates Z: 7 11.132 2.170 0.481 0.391 0.833 0.500 O 1.905 Z: 6 4.686 1.731 -0.069 0.437 1.000 0.800 O 1.388 Z: 6 3.659 1.591 0.208 0.230 1.000 0.800 O 1.165 7 1.694 1.253 0.581 0.406 0.500 0.333 CB 0.770 ? Z: 7 5.499 1.989 -0.012 0.739 0.833 0.833 CB 1.107 Z: 7 2.794 1.806 0.779 0.083 0.500 0.500 CB 1.218 Z: 7 5.051 2.107 -0.142 0.369 0.833 0.500 O 1.574 7 residues pruned to eliminate duplicates Z: 6 2.757 1.846 -0.096 0.356 0.800 0.600 CB 1.079 Z: 8 6.759 1.934 0.209 0.392 0.857 0.429 CB 1.430 Z: 7 4.836 1.572 0.330 0.437 0.833 0.500 O 1.209 Z: 7 4.923 1.881 -0.063 0.421 0.833 0.667 O 1.485 7 residues pruned to eliminate duplicates Z: 6 6.313 1.527 0.375 0.675 1.000 0.600 CB 1.144 Z: 7 3.604 1.509 0.380 0.640 0.667 0.500 CB 0.930 Z: 8 2.531 1.500 -0.077 0.228 0.857 0.571 CB 1.108 Z: 11 3.487 1.519 0.089 0.204 0.800 0.400 CB 1.184 Z: 7 4.236 1.329 0.867 0.519 0.667 0.333 C 1.026 Z: 6 3.519 1.675 -0.129 0.648 1.000 0.800 CB 0.940 Z: 6 5.663 1.789 0.047 0.416 1.000 0.400 CB 1.476 Z: 7 4.499 1.600 0.157 0.429 0.833 0.667 O 1.281 6 residues pruned to eliminate duplicates Z: 14 7.391 1.700 0.598 0.371 0.692 0.462 CB 1.252 Z: 10 6.779 2.021 0.368 0.456 0.667 0.667 N 1.283 10 residues pruned to eliminate duplicates Z: 6 4.385 1.688 0.365 0.236 0.800 0.400 N 1.444 Z: 8 6.434 1.500 0.339 0.760 0.857 0.714 O 1.121 Z: 8 4.936 1.730 0.191 0.469 0.714 0.571 CB 1.308 Z: 6 5.026 1.383 1.434 0.628 0.800 0.600 N 0.740 Z: 11 5.362 1.702 0.338 0.296 0.700 0.400 N 1.337 Z: 7 6.282 1.529 0.643 0.666 0.833 0.500 N 1.051 Z: 8 3.443 1.908 -0.330 0.310 0.857 0.714 O 1.466 Z: 8 6.855 1.346 0.312 0.769 1.000 0.571 O 1.157 Z: 6 6.611 1.863 0.167 0.737 0.800 0.800 CB 1.374 6 residues pruned to eliminate duplicates Z: 7 4.131 1.808 0.096 0.492 0.833 0.500 CB 1.030 7 residues pruned to eliminate duplicates Z: 8 4.046 1.706 0.460 0.226 0.571 0.286 O 1.479 Z: 12 2.495 1.508 0.191 0.181 0.636 0.273 CB 0.967 Z: 8 5.668 1.735 0.361 0.325 0.857 0.571 CB 1.283 Z: 8 4.000 1.700 0.616 0.237 0.571 0.286 N 1.307 Z: 8 6.375 1.823 0.531 0.444 0.857 0.571 CB 1.067 8 residues pruned to eliminate duplicates Z: 7 4.190 1.409 0.294 0.784 0.833 0.667 CB 0.877 Z: 11 4.166 1.811 0.164 0.185 0.800 0.300 CB 1.139 Z: 10 2.732 1.757 0.691 0.056 0.444 0.222 CB 1.241 Z: 6 11.985 1.705 0.896 0.720 1.000 0.800 N 1.360 Z: 6 3.556 1.572 0.777 0.274 0.600 0.400 CB 1.226 6 residues pruned to eliminate duplicates Z: 6 3.631 1.651 0.080 0.296 0.800 0.600 CB 1.430 6 1.816 1.700 -0.139 0.288 0.800 0.600 CB 0.881 ? Z: 7 5.472 1.855 0.583 0.621 0.833 0.667 CB 0.814 Z: 6 3.059 1.532 0.011 0.499 0.800 0.400 O 1.105 6 residues pruned to eliminate duplicates Z: 11 5.204 1.689 0.250 0.240 0.700 0.300 O 1.506 Z: 10 4.191 1.555 0.044 0.395 0.778 0.333 CB 1.236 Z: 7 4.453 1.780 0.388 0.099 0.833 0.333 CB 1.473 Z: 9 5.656 1.630 0.504 0.428 0.750 0.625 CB 1.173 Z: 6 3.089 1.732 -0.006 0.355 0.800 0.600 CB 1.173 7 1.809 1.395 0.380 0.083 0.667 0.333 CB 0.987 ? Z: 9 3.124 1.352 -0.022 0.447 0.875 0.500 CB 1.009 Z: 7 4.690 1.782 0.200 0.575 0.667 0.333 O 1.249 7 residues pruned to eliminate duplicates Z: 9 6.209 1.624 0.654 0.563 0.625 0.625 CB 1.230 8 residues pruned to eliminate duplicates Z: 12 10.458 1.679 0.561 0.432 0.909 0.545 O 1.419 8 residues pruned to eliminate duplicates Z: 6 3.709 1.432 0.778 0.567 0.800 0.600 CB 0.763 Z: 10 10.266 2.067 0.331 0.540 0.889 0.222 N 1.345 20 residues pruned to eliminate duplicates Z: 8 3.107 1.517 0.611 0.366 0.714 0.429 CB 0.777 Z: 7 2.237 1.716 -0.338 0.357 0.667 0.167 CB 1.408 Z: 6 9.678 1.606 0.716 0.647 1.000 0.600 CB 1.370 Z: 6 3.639 1.620 1.101 0.326 0.600 0.400 CB 0.965 Z: 12 3.596 1.642 0.191 0.180 0.636 0.182 CB 1.281 Z: 7 3.450 1.538 0.236 0.239 0.833 0.500 CB 1.202 Z: 6 2.135 1.180 -0.156 0.618 1.000 0.600 N 0.857 Z: 6 3.500 1.820 -0.123 0.577 0.800 0.600 O 1.138 6 residues pruned to eliminate duplicates Z: 6 7.244 1.686 0.345 0.781 1.000 0.800 CB 1.115 Z: 8 4.325 1.835 0.351 0.179 0.714 0.571 N 1.360 Z: 11 4.686 1.621 0.406 0.193 0.700 0.600 CB 1.340 Z: 6 2.009 1.013 0.209 0.522 1.000 0.800 CB 0.719 Z: 9 2.624 1.672 0.027 0.175 0.750 0.500 CB 1.066 Z: 6 3.088 1.725 0.011 0.369 0.800 0.600 CB 1.140 Z: 6 3.141 1.433 0.503 0.406 0.600 0.600 N 1.200 Z: 10 7.350 1.823 0.239 0.364 0.889 0.556 CB 1.412 6 residues pruned to eliminate duplicates Z: 6 2.257 1.169 0.261 0.464 0.800 0.600 N 0.887 Z: 9 9.516 1.800 1.113 0.225 0.750 0.125 N 1.626 Z: 9 8.847 1.422 0.684 0.866 1.000 0.625 O 0.957 Z: 6 2.089 1.380 0.229 0.336 0.600 0.400 CB 1.099 Z: 6 3.940 1.225 0.679 0.870 1.000 1.000 CB 0.625 Z: 6 2.319 1.308 0.426 0.406 0.600 0.400 CB 1.023 Z: 8 2.119 1.229 0.216 0.198 0.714 0.429 O 1.075 Z: 7 5.520 1.771 0.019 0.797 0.833 0.667 CB 1.155 Z: 10 8.716 1.657 0.639 0.546 0.778 0.444 CB 1.314 Z: 11 12.200 1.931 0.360 0.511 0.900 0.600 N 1.614 Z: 6 2.873 1.509 0.460 0.294 0.600 0.400 CB 1.224 Z: 11 11.776 1.658 0.402 0.850 1.000 0.600 CB 1.187 11 residues pruned to eliminate duplicates Z: 6 3.080 1.523 0.061 0.320 1.000 0.400 CB 1.039 Using tripeptides from previous cycle as seeds Z: 8 3.464 1.378 0.477 0.353 0.714 0.571 O 1.056 Z: 8 11.271 2.172 -0.025 0.686 1.000 0.857 CB 1.696 7 residues pruned to eliminate duplicates Z: 8 8.714 2.084 0.049 0.642 0.857 0.714 CB 1.538 8 residues pruned to eliminate duplicates Z: 8 7.166 2.027 0.084 0.589 0.714 0.429 O 1.585 8 residues pruned to eliminate duplicates Z: 9 8.466 1.996 0.198 0.369 0.875 0.250 CB 1.646 7 residues pruned to eliminate duplicates Z: 8 10.877 2.056 0.125 0.876 1.000 0.714 O 1.292 Z: 9 16.852 1.989 0.376 0.773 1.000 0.750 CB 1.710 27 residues pruned to eliminate duplicates Z: 9 10.279 1.989 0.271 0.730 0.875 0.375 CB 1.336 9 residues pruned to eliminate duplicates Z: 6 2.520 1.840 0.254 0.254 0.600 0.400 CB 1.078 Z: 6 4.857 1.612 0.384 0.542 0.800 0.400 O 1.167 Z: 6 3.082 1.260 0.701 0.300 0.800 0.400 O 1.004 6 residues pruned to eliminate duplicates 7 1.508 1.443 0.327 0.083 0.500 0.167 CB 1.102 ? Z: 6 2.840 1.549 -0.171 0.401 0.800 0.200 C 1.372 Z: 6 5.307 1.635 0.311 0.296 1.000 0.400 N 1.390 Z: 6 12.441 1.937 0.670 0.667 1.000 0.400 N 1.474 5 residues pruned to eliminate duplicates Z: 9 5.590 1.785 0.182 0.583 0.750 0.500 CB 1.153 9 residues pruned to eliminate duplicates Z: 6 7.666 1.907 0.005 0.774 1.000 0.800 O 1.404 6 residues pruned to eliminate duplicates Z: 6 8.440 1.878 0.174 0.770 1.000 0.800 CB 1.348 6 residues pruned to eliminate duplicates Z: 7 6.116 1.982 0.390 0.479 0.667 0.667 CB 1.388 7 residues pruned to eliminate duplicates Z: 11 6.428 1.681 0.506 0.443 0.700 0.500 CB 1.216 11 residues pruned to eliminate duplicates Z: 9 3.865 1.612 0.437 0.400 0.625 0.125 CB 1.048 Z: 9 2.583 1.612 0.248 0.456 0.625 0.250 CB 0.759 9 residues pruned to eliminate duplicates Z: 6 7.103 2.107 -0.222 0.631 1.000 0.600 CB 1.712 Z: 8 7.508 1.799 -0.046 0.795 0.857 0.571 CB 1.490 13 residues pruned to eliminate duplicates Z: 6 8.536 1.978 0.043 0.808 1.000 0.600 CB 1.414 6 residues pruned to eliminate duplicates Z: 7 10.885 2.030 0.049 0.778 1.000 0.500 O 1.632 9 residues pruned to eliminate duplicates Z: 9 5.386 1.698 0.078 0.652 0.875 0.250 O 1.032 9 residues pruned to eliminate duplicates Z: 7 3.798 2.023 0.159 0.229 0.667 0.333 O 1.360 7 residues pruned to eliminate duplicates Z: 6 6.604 2.055 0.522 0.321 0.800 0.400 O 1.439 6 residues pruned to eliminate duplicates Z: 7 4.331 1.983 -0.021 0.286 0.833 0.667 CB 1.390 13 residues pruned to eliminate duplicates Z: 6 7.128 1.689 0.479 0.667 0.800 0.600 CB 1.367 7 residues pruned to eliminate duplicates Z: 6 2.881 1.861 0.462 0.281 0.400 0.200 N 1.514 Z: 7 2.619 1.823 0.362 0.134 0.500 0.167 CB 1.359 7 residues pruned to eliminate duplicates Z: 7 6.837 1.791 0.325 0.371 1.000 0.500 O 1.349 5 residues pruned to eliminate duplicates Z: 6 4.376 1.596 0.211 0.591 0.800 0.400 O 1.160 6 residues pruned to eliminate duplicates Z: 8 5.566 2.086 0.381 0.224 0.571 0.143 N 1.765 8 residues pruned to eliminate duplicates Z: 7 4.541 1.990 0.359 0.315 0.500 0.333 N 1.683 6 residues pruned to eliminate duplicates Z: 7 6.175 1.764 0.512 0.823 0.667 0.667 CB 1.071 Z: 7 6.862 1.737 0.321 0.798 0.833 0.667 CB 1.128 14 residues pruned to eliminate duplicates Z: 7 7.863 1.860 0.299 0.813 0.833 0.667 CB 1.215 7 residues pruned to eliminate duplicates Z: 6 6.551 1.970 0.199 0.694 0.800 0.400 CB 1.299 6 residues pruned to eliminate duplicates Z: 8 8.124 1.903 0.220 0.592 0.857 0.571 CB 1.412 7 residues pruned to eliminate duplicates Z: 6 7.401 1.898 0.490 0.729 0.800 0.400 CB 1.191 6 residues pruned to eliminate duplicates Z: 6 8.112 2.012 0.513 0.581 1.000 0.200 CB 1.102 6 residues pruned to eliminate duplicates Z: 6 10.118 2.001 0.571 0.579 0.800 0.400 CB 1.668 Z: 9 4.975 1.547 0.549 0.303 0.750 0.375 O 1.219 Z: 9 11.554 1.947 0.466 0.473 0.875 0.375 CB 1.680 Z: 9 12.598 1.998 0.400 0.451 1.000 0.625 CB 1.675 18 residues pruned to eliminate duplicates Z: 6 6.135 1.559 0.510 0.457 1.000 0.800 CB 1.219 Z: 8 4.506 1.646 0.261 0.457 0.857 0.857 CB 1.000 6 residues pruned to eliminate duplicates Z: 6 7.359 1.897 0.335 0.282 1.000 0.800 N 1.662 Z: 9 6.768 1.677 0.313 0.519 0.750 0.500 O 1.421 6 residues pruned to eliminate duplicates Z: 9 10.006 1.879 0.932 0.465 0.625 0.250 N 1.615 7 residues pruned to eliminate duplicates Z: 13 11.999 1.601 0.668 0.666 0.833 0.250 CB 1.335 Z: 8 12.658 1.841 0.525 0.767 0.857 0.571 CB 1.569 8 residues pruned to eliminate duplicates Z: 9 7.859 2.004 0.323 0.330 0.750 0.250 O 1.685 9 residues pruned to eliminate duplicates Z: 6 2.821 1.784 0.246 0.510 0.600 0.600 CB 0.937 6 residues pruned to eliminate duplicates Z: 9 5.271 1.635 0.661 0.309 0.750 0.500 CB 1.130 Z: 7 3.532 1.611 0.335 0.360 0.833 0.833 CB 0.936 7 residues pruned to eliminate duplicates Z: 7 16.322 2.131 0.257 0.864 1.000 1.000 CB 1.825 Z: 7 7.583 2.168 0.187 0.337 0.833 0.500 CB 1.724 7 residues pruned to eliminate duplicates Z: 8 4.180 1.858 0.047 0.199 0.714 0.000 N 1.626 8 residues pruned to eliminate duplicates Z: 12 6.183 1.858 0.104 0.361 0.727 0.455 CB 1.452 5 residues pruned to eliminate duplicates Z: 9 7.291 1.859 0.193 0.739 0.875 0.750 CB 1.073 8 residues pruned to eliminate duplicates Z: 6 9.288 1.921 0.471 0.773 1.000 0.600 CB 1.155 6 residues pruned to eliminate duplicates Z: 10 7.391 1.770 0.675 0.359 0.667 0.444 CB 1.450 10 residues pruned to eliminate duplicates Z: 9 14.525 1.888 0.699 0.797 0.875 0.375 CB 1.411 6 residues pruned to eliminate duplicates Z: 8 9.000 1.815 0.504 0.577 0.857 0.571 CB 1.350 8 residues pruned to eliminate duplicates Z: 13 6.781 1.868 0.197 0.387 0.667 0.167 CB 1.481 13 residues pruned to eliminate duplicates Z: 7 8.612 1.832 0.752 0.556 0.833 0.167 CB 1.245 7 residues pruned to eliminate duplicates Z: 6 2.759 1.518 0.172 0.467 0.800 0.200 O 0.896 Z: 10 6.899 1.984 0.099 0.404 0.889 0.333 CB 1.312 Z: 9 16.002 1.798 0.714 0.653 1.000 0.500 O 1.593 10 residues pruned to eliminate duplicates Z: 8 12.605 1.983 0.463 0.713 0.857 0.714 O 1.578 8 residues pruned to eliminate duplicates Z: 9 9.121 2.052 0.059 0.652 0.750 0.500 CB 1.718 9 residues pruned to eliminate duplicates Z: 11 8.704 1.848 0.472 0.653 0.600 0.400 O 1.463 11 residues pruned to eliminate duplicates Z: 12 14.180 1.877 0.707 0.609 0.727 0.455 O 1.655 19 residues pruned to eliminate duplicates Z: 9 15.522 2.088 0.283 0.784 0.875 0.375 CB 1.824 15 residues pruned to eliminate duplicates Z: 9 9.778 1.935 0.567 0.479 0.750 0.250 O 1.554 9 residues pruned to eliminate duplicates Z: 6 4.317 1.827 0.323 0.458 0.800 0.200 CB 1.042 6 residues pruned to eliminate duplicates Z: 6 7.066 2.092 -0.207 0.655 1.000 0.400 CB 1.650 8 residues pruned to eliminate duplicates Z: 7 5.010 1.603 0.055 0.514 1.000 0.333 CB 1.193 7 residues pruned to eliminate duplicates Z: 12 5.128 1.664 -0.008 0.353 0.818 0.364 CB 1.342 7 residues pruned to eliminate duplicates 191 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 7 D: 8 E: 8 F: 9 G: 9 H: 6 I: 8 J: 7 K: 9 L: 6 M: 10 N: 8 O: 6 P: 9 Q: 8 R: 9 S: 11 T: 7 U: 10 V: 12 W: 10 CC for partial structure against native data = 11.29 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.556, Connect. = 0.657 for dens.mod. cycle 1 = 0.300, Contrast = 0.654, Connect. = 0.676 for dens.mod. cycle 2 = 0.300, Contrast = 0.682, Connect. = 0.707 for dens.mod. cycle 3 = 0.300, Contrast = 0.672, Connect. = 0.715 for dens.mod. cycle 4 = 0.300, Contrast = 0.666, Connect. = 0.722 for dens.mod. cycle 5 = 0.300, Contrast = 0.661, Connect. = 0.726 for dens.mod. cycle 6 = 0.300, Contrast = 0.656, Connect. = 0.730 for dens.mod. cycle 7 = 0.300, Contrast = 0.653, Connect. = 0.733 for dens.mod. cycle 8 = 0.300, Contrast = 0.649, Connect. = 0.735 for dens.mod. cycle 9 = 0.300, Contrast = 0.647, Connect. = 0.736 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2049 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 539 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.185 1.477 0.489 0.772 0.833 0.667 CB 1.259 B: 6 8.780 2.075 -0.018 0.659 1.000 0.400 CB 1.662 C: 9 8.257 2.041 -0.065 0.749 0.875 0.750 CB 1.399 D: 8 10.309 1.845 0.426 0.800 0.857 0.714 CB 1.328 E: 6 5.214 1.791 0.309 0.725 0.800 0.600 CB 1.015 F: 8 4.523 1.876 0.027 0.465 0.714 0.571 CB 1.287 G: 6 5.182 1.855 0.229 0.677 0.600 0.600 CB 1.439 H: 8 6.482 1.978 0.598 0.360 0.571 0.429 O 1.577 I: 7 6.703 1.757 0.249 0.733 0.833 0.333 CB 1.213 J: 7 10.506 2.200 0.048 0.693 1.000 0.667 CB 1.560 6 residues pruned to eliminate duplicates K: 6 5.510 1.904 0.366 0.640 0.800 0.600 CB 1.039 L: 7 9.461 2.217 -0.067 0.823 1.000 0.667 CB 1.412 5 residues pruned to eliminate duplicates M: 6 8.259 2.390 0.446 0.431 0.600 0.600 CB 1.914 6 residues pruned to eliminate duplicates N: 8 4.493 1.849 0.677 0.200 0.571 0.286 CB 1.370 O: 6 6.031 1.695 0.535 0.694 0.800 0.600 CB 1.085 6 residues pruned to eliminate duplicates 6 1.950 1.991 0.187 0.271 0.600 0.400 CB 0.798 ? P: 6 6.338 1.876 0.722 0.377 0.600 0.600 N 1.668 Q: 8 8.311 1.750 0.261 0.691 0.857 0.571 CB 1.395 8 residues pruned to eliminate duplicates R: 9 6.773 1.941 0.326 0.716 0.875 0.250 CB 0.874 9 residues pruned to eliminate duplicates S: 7 4.838 1.926 -0.062 0.532 0.667 0.333 CB 1.588 T: 6 4.701 1.699 0.204 0.300 1.000 0.600 CB 1.286 U: 7 3.118 1.852 0.077 0.273 0.667 0.333 CB 1.238 V: 6 5.342 1.828 0.441 0.615 0.600 0.600 N 1.356 W: 9 4.282 1.873 0.122 0.222 0.750 0.250 CB 1.330 X: 8 7.349 1.916 0.403 0.413 0.714 0.429 N 1.583 Y: 10 4.255 1.715 0.481 0.237 0.556 0.222 CB 1.363 4 residues pruned to eliminate duplicates Z: 7 6.243 1.920 0.147 0.452 0.833 0.500 CB 1.458 Z: 7 8.200 2.006 0.868 0.323 0.667 0.667 N 1.629 Z: 6 3.313 1.667 0.348 0.339 0.800 0.600 N 0.982 Z: 8 5.656 2.049 0.079 0.326 0.714 0.571 CB 1.639 6 residues pruned to eliminate duplicates Z: 8 4.816 1.746 0.605 0.419 0.714 0.571 CB 0.990 Z: 6 4.893 1.982 0.113 0.539 0.800 0.600 CB 1.194 6 1.726 1.319 -0.140 0.297 0.800 0.600 CB 1.068 ? Z: 6 3.640 1.307 1.126 0.567 0.600 0.400 O 0.915 7 1.297 1.477 0.259 0.260 0.333 0.333 CB 1.124 ? Z: 7 2.415 1.510 0.190 0.235 0.667 0.500 N 1.119 Z: 7 6.492 1.948 0.653 0.453 0.667 0.333 N 1.295 Z: 12 6.510 1.793 0.265 0.426 0.727 0.455 CB 1.285 8 residues pruned to eliminate duplicates Z: 8 3.736 1.886 -0.108 0.325 0.714 0.429 CB 1.425 Z: 7 4.701 1.287 0.338 0.770 1.000 1.000 CB 0.878 Z: 10 6.521 1.638 0.426 0.662 0.778 0.667 O 1.029 8 residues pruned to eliminate duplicates 6 0.595 1.501 -0.114 0.289 0.400 0.200 CB 0.634 ? Z: 8 3.324 1.631 0.468 0.264 0.571 0.286 N 1.202 Z: 8 5.783 1.912 0.144 0.422 0.714 0.286 CB 1.518 Z: 8 3.572 1.471 0.364 0.481 0.571 0.429 O 1.200 Z: 7 2.573 1.764 -0.054 0.526 0.667 0.333 CB 0.920 Z: 8 9.069 1.710 0.625 0.592 0.857 0.429 O 1.318 11 residues pruned to eliminate duplicates Z: 9 8.784 1.638 0.598 0.437 0.875 0.500 O 1.446 9 residues pruned to eliminate duplicates Z: 10 4.696 1.529 0.334 0.266 0.889 0.556 CB 1.127 Z: 8 4.354 1.736 0.715 0.212 0.571 0.429 CB 1.358 Z: 7 3.741 1.781 -0.031 0.473 0.833 0.500 CB 1.092 Z: 8 2.693 1.330 0.255 0.272 0.714 0.286 CB 1.107 Z: 6 3.037 1.591 0.087 0.371 0.800 0.600 CB 1.127 Z: 10 6.925 1.690 0.577 0.344 0.667 0.333 CA 1.539 Z: 8 5.765 1.844 0.205 0.414 0.714 0.429 CB 1.502 Z: 10 3.980 1.552 0.403 0.266 0.778 0.556 CB 1.023 Z: 8 3.924 1.585 0.109 0.371 0.857 0.714 CB 1.129 Z: 6 2.487 1.298 0.733 0.559 0.600 0.600 N 0.778 7 1.815 1.417 0.178 0.410 0.500 0.500 CB 0.975 ? Z: 6 3.336 1.837 0.332 0.318 0.600 0.400 CB 1.243 Z: 10 6.694 1.611 0.342 0.805 0.778 0.778 O 1.017 Z: 9 3.550 1.567 0.582 0.327 0.500 0.500 N 1.225 Z: 8 9.807 1.881 0.528 0.654 0.857 0.571 CB 1.304 Z: 6 2.038 1.479 0.206 0.100 0.800 0.200 N 1.065 Z: 6 4.999 1.756 0.188 0.449 1.000 0.600 O 1.129 6 residues pruned to eliminate duplicates 6 1.711 1.368 0.153 0.311 0.600 0.600 N 0.997 ? Z: 6 3.042 1.428 0.269 0.297 0.800 0.200 CA 1.177 Z: 9 2.973 1.595 0.054 0.337 0.625 0.375 CB 1.195 Z: 8 2.139 1.944 0.047 0.185 0.571 0.429 CB 1.014 Z: 9 4.222 1.516 0.142 0.378 0.875 0.375 O 1.123 Z: 7 3.339 1.133 0.582 0.522 0.833 0.667 C 0.893 Z: 7 3.245 1.594 0.596 0.264 0.667 0.000 CB 1.023 Z: 6 4.494 1.605 0.902 0.487 0.600 0.600 CB 1.112 Z: 10 3.510 1.412 0.415 0.385 0.667 0.556 CB 0.993 Z: 7 3.263 1.446 0.184 0.477 0.833 0.500 CB 0.956 7 residues pruned to eliminate duplicates Z: 11 3.840 1.559 0.272 0.246 0.700 0.400 CB 1.172 Z: 7 7.029 2.065 0.153 0.576 0.833 0.833 CB 1.344 Z: 7 5.595 1.729 0.917 0.798 1.000 0.833 CB 0.531 7 residues pruned to eliminate duplicates Z: 7 5.006 1.534 0.578 0.402 0.833 0.500 CB 1.123 Z: 9 3.426 1.417 0.049 0.286 0.875 0.375 CB 1.185 Z: 6 2.846 1.644 0.573 0.193 0.600 0.200 CB 1.183 Z: 11 9.481 1.906 0.147 0.498 0.900 0.700 CB 1.527 8 residues pruned to eliminate duplicates Z: 6 2.267 1.691 -0.008 0.198 0.800 0.600 CB 1.082 Z: 9 9.035 1.942 0.136 0.482 0.875 0.500 O 1.685 Z: 8 2.274 1.325 0.284 0.297 0.857 0.571 CB 0.739 Z: 9 4.366 1.232 0.871 0.357 0.750 0.375 C 1.042 Z: 6 2.065 1.819 -0.101 0.307 0.600 0.400 CB 1.166 7 1.928 1.451 -0.160 0.527 0.833 0.667 CB 0.754 ? Z: 8 5.175 1.730 0.415 0.312 0.714 0.571 O 1.378 8 residues pruned to eliminate duplicates 7 1.884 1.566 0.295 0.246 0.500 0.500 CB 1.017 ? Z: 7 2.520 1.528 -0.207 0.674 0.833 0.667 CB 0.868 Z: 8 3.957 1.384 0.423 0.252 0.857 0.429 CB 1.178 Z: 7 4.145 1.631 0.240 0.329 1.000 0.500 CB 1.009 Z: 7 2.363 1.550 0.321 0.293 0.500 0.500 CB 1.188 Using tripeptides from previous cycle as seeds Z: 6 5.293 1.647 1.059 0.248 0.600 0.400 N 1.555 Z: 6 2.373 1.102 0.915 0.360 0.800 0.200 CB 0.731 Z: 6 2.780 1.307 0.502 0.435 0.800 0.800 O 0.847 Z: 6 3.675 1.430 0.295 0.462 0.800 0.800 O 1.153 6 1.807 1.481 0.256 0.129 0.600 0.200 CB 1.151 ? Z: 11 11.930 1.738 0.371 0.831 0.900 0.900 O 1.321 8 residues pruned to eliminate duplicates Z: 12 10.021 1.699 0.514 0.579 0.727 0.455 N 1.496 Z: 12 10.179 1.639 0.441 0.768 0.818 0.818 O 1.253 24 residues pruned to eliminate duplicates Z: 6 6.127 1.793 0.748 0.724 0.600 0.600 O 1.191 Z: 8 8.566 1.767 0.284 0.746 0.857 0.857 O 1.336 14 residues pruned to eliminate duplicates Z: 8 15.980 2.157 0.242 0.704 1.000 0.571 CB 1.871 19 residues pruned to eliminate duplicates Z: 10 14.079 1.950 0.199 0.810 1.000 0.667 CB 1.532 8 residues pruned to eliminate duplicates Z: 8 13.059 2.064 0.298 0.766 0.857 0.714 O 1.698 8 residues pruned to eliminate duplicates Z: 6 5.454 2.235 -0.076 0.537 0.800 0.600 CB 1.424 6 residues pruned to eliminate duplicates Z: 7 3.973 1.939 0.094 0.542 0.667 0.333 CB 1.101 7 residues pruned to eliminate duplicates Z: 7 4.235 1.952 -0.033 0.389 0.667 0.500 O 1.546 Z: 6 8.888 1.830 0.295 0.593 1.000 0.800 N 1.535 7 residues pruned to eliminate duplicates Z: 6 6.361 1.864 0.037 0.609 0.800 0.600 CB 1.659 6 residues pruned to eliminate duplicates 6 1.360 1.735 -0.243 0.221 0.600 0.600 CB 1.071 ? Z: 8 15.038 2.321 0.169 0.570 1.000 0.429 CB 1.957 Z: 6 6.808 2.170 0.082 0.675 0.800 0.600 CB 1.379 5 residues pruned to eliminate duplicates Z: 9 9.550 1.795 0.336 0.837 0.875 0.750 CB 1.204 9 residues pruned to eliminate duplicates Z: 8 7.409 1.841 0.353 0.717 0.857 0.571 CB 1.078 Z: 11 8.920 1.695 0.638 0.852 0.800 0.400 CB 0.939 9 residues pruned to eliminate duplicates Z: 8 2.844 1.618 0.408 0.524 0.429 0.143 O 1.075 8 residues pruned to eliminate duplicates Z: 7 9.104 1.966 0.074 0.589 1.000 0.333 CB 1.617 Z: 9 7.453 1.709 0.372 0.749 0.750 0.375 CB 1.199 7 residues pruned to eliminate duplicates Z: 9 8.646 1.715 0.176 0.734 0.875 0.500 O 1.405 9 residues pruned to eliminate duplicates Z: 9 8.968 1.759 0.252 0.724 0.875 0.375 O 1.344 9 residues pruned to eliminate duplicates Z: 7 4.828 1.795 0.210 0.579 0.667 0.333 CB 1.262 7 residues pruned to eliminate duplicates Z: 9 5.207 1.871 0.048 0.532 0.750 0.375 CB 1.214 9 residues pruned to eliminate duplicates Z: 9 5.647 1.835 0.239 0.376 0.750 0.375 N 1.337 8 residues pruned to eliminate duplicates Z: 6 10.965 1.975 0.541 0.704 0.800 0.600 N 1.673 Z: 7 9.527 1.995 0.472 0.369 0.833 0.333 O 1.830 5 residues pruned to eliminate duplicates Z: 7 4.038 1.341 0.414 0.624 0.833 0.500 N 0.928 7 residues pruned to eliminate duplicates Z: 7 4.811 1.896 0.119 0.426 0.667 0.500 CB 1.499 Z: 7 9.236 1.969 0.379 0.690 0.833 0.500 CB 1.400 12 residues pruned to eliminate duplicates Z: 8 8.824 1.954 0.306 0.788 0.857 0.714 CB 1.184 8 residues pruned to eliminate duplicates Z: 6 4.989 1.775 0.284 0.579 0.800 0.400 CB 1.134 6 residues pruned to eliminate duplicates Z: 6 4.697 1.762 0.194 0.389 1.000 0.600 CB 1.124 6 residues pruned to eliminate duplicates Z: 6 7.932 2.214 0.299 0.387 0.800 0.400 CB 1.739 5 residues pruned to eliminate duplicates Z: 6 4.271 1.903 0.249 0.387 0.600 0.200 CB 1.510 6 residues pruned to eliminate duplicates Z: 8 8.582 2.003 0.381 0.384 0.857 0.571 CB 1.548 7 residues pruned to eliminate duplicates Z: 6 5.885 1.981 0.338 0.587 0.800 0.600 CB 1.142 6 residues pruned to eliminate duplicates Z: 6 8.483 2.081 0.114 0.370 1.000 0.800 CB 1.880 6 residues pruned to eliminate duplicates Z: 7 8.720 1.548 0.732 0.683 0.833 0.500 O 1.347 4 residues pruned to eliminate duplicates Z: 8 4.187 1.282 0.464 0.677 0.857 0.143 O 0.836 8 residues pruned to eliminate duplicates Z: 10 4.812 1.940 0.186 0.273 0.556 0.444 CB 1.622 Z: 7 4.105 1.908 0.029 0.621 0.667 0.167 CB 1.143 Z: 11 7.983 1.717 0.542 0.627 0.700 0.400 CB 1.209 7 residues pruned to eliminate duplicates Z: 6 6.924 1.846 0.543 0.518 0.800 0.600 CB 1.335 Z: 6 6.085 1.758 0.209 0.370 1.000 0.800 O 1.472 Z: 15 5.597 1.688 0.153 0.252 0.714 0.214 N 1.431 Z: 7 3.687 1.824 -0.241 0.625 0.833 0.833 CB 1.160 Z: 6 4.110 1.788 -0.311 0.740 1.000 0.400 CB 1.203 6 residues pruned to eliminate duplicates Z: 11 10.682 1.813 0.429 0.651 0.900 0.200 CB 1.259 6 residues pruned to eliminate duplicates Z: 8 14.979 2.184 0.200 0.758 1.000 0.429 CB 1.718 10 residues pruned to eliminate duplicates Z: 8 21.327 2.154 0.452 0.815 1.000 0.143 N 1.959 8 residues pruned to eliminate duplicates Z: 8 17.693 2.024 0.605 0.807 1.000 0.714 CB 1.575 8 residues pruned to eliminate duplicates Z: 7 5.413 2.107 0.554 0.290 0.500 0.500 N 1.710 Z: 9 16.033 1.884 0.898 0.749 0.875 0.500 N 1.450 16 residues pruned to eliminate duplicates Z: 9 4.920 1.758 0.163 0.334 0.750 0.500 CB 1.360 190 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 9 D: 8 E: 6 F: 9 G: 7 H: 7 I: 7 J: 7 K: 9 L: 6 M: 11 N: 6 O: 9 P: 6 Q: 10 R: 8 S: 11 T: 11 U: 9 V: 10 W: 9 CC for partial structure against native data = 12.84 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.574, Connect. = 0.662 for dens.mod. cycle 1 = 0.300, Contrast = 0.659, Connect. = 0.676 for dens.mod. cycle 2 = 0.300, Contrast = 0.688, Connect. = 0.705 for dens.mod. cycle 3 = 0.300, Contrast = 0.675, Connect. = 0.714 for dens.mod. cycle 4 = 0.300, Contrast = 0.665, Connect. = 0.719 for dens.mod. cycle 5 = 0.300, Contrast = 0.660, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.656, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.652, Connect. = 0.730 for dens.mod. cycle 8 = 0.300, Contrast = 0.649, Connect. = 0.731 for dens.mod. cycle 9 = 0.300, Contrast = 0.646, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2039 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 520 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 3.242 2.034 -0.077 0.505 0.714 0.286 CB 0.909 B: 7 9.182 2.411 0.045 0.821 0.667 0.667 O 1.690 C: 8 8.828 2.311 0.419 0.328 0.714 0.571 N 1.721 D: 8 6.315 2.272 0.462 0.345 0.429 0.286 N 1.984 E: 8 4.313 2.104 0.041 0.604 0.571 0.429 O 1.179 7 residues pruned to eliminate duplicates F: 7 7.675 2.159 0.271 0.355 0.667 0.333 O 2.004 G: 8 11.611 1.810 0.860 0.729 0.857 0.714 O 1.237 H: 6 8.467 1.857 0.500 0.697 0.800 0.600 CB 1.420 I: 6 3.050 1.748 0.530 0.468 0.600 0.400 CB 0.879 J: 10 7.100 2.061 -0.078 0.427 0.889 0.444 CB 1.510 K: 6 2.354 1.682 0.686 0.275 0.400 0.400 O 1.197 L: 8 7.473 1.961 0.262 0.470 0.857 0.571 CB 1.372 M: 7 10.747 2.348 0.481 0.606 0.667 0.333 O 1.712 7 residues pruned to eliminate duplicates N: 11 5.123 1.809 0.254 0.277 0.600 0.100 N 1.532 9 residues pruned to eliminate duplicates O: 7 3.104 1.367 0.248 0.375 0.833 0.667 N 1.019 P: 8 5.292 1.696 0.866 0.243 0.714 0.571 N 1.190 Q: 7 5.584 2.117 0.423 0.295 0.500 0.333 N 1.904 7 residues pruned to eliminate duplicates R: 6 6.391 1.871 0.095 0.613 0.800 0.800 CB 1.566 S: 6 3.060 2.033 0.000 0.215 0.800 0.200 CB 1.177 T: 6 5.427 1.947 0.059 0.411 0.800 0.600 CB 1.616 U: 6 5.873 1.830 0.216 0.788 0.600 0.400 CB 1.527 V: 8 3.009 1.672 -0.121 0.310 0.714 0.429 CB 1.338 W: 7 8.853 1.825 0.827 0.594 0.667 0.500 CB 1.486 X: 6 2.800 1.697 0.208 0.313 0.600 0.400 N 1.252 Y: 7 5.841 1.921 0.243 0.551 1.000 0.667 CB 0.950 Z: 8 3.464 1.774 0.184 0.286 0.714 0.429 CB 1.110 Z: 6 4.297 1.813 -0.077 0.657 1.000 0.800 CB 0.992 Z: 8 3.840 1.420 0.160 0.379 0.857 0.429 CB 1.170 Z: 7 4.861 1.971 0.289 0.332 0.667 0.500 CB 1.408 Z: 7 4.557 2.046 0.126 0.541 0.667 0.667 CB 1.164 5 residues pruned to eliminate duplicates Z: 9 10.374 1.981 0.187 0.495 1.000 0.500 CB 1.567 8 residues pruned to eliminate duplicates Z: 10 5.532 1.731 0.483 0.272 0.667 0.333 CB 1.397 Z: 6 2.565 1.726 -0.170 0.593 0.600 0.600 CB 1.221 Z: 7 2.710 1.707 0.568 0.688 0.833 0.333 CB 0.418 Z: 6 6.215 2.099 0.229 0.438 0.800 0.600 CB 1.435 Z: 6 2.940 1.498 0.265 0.288 0.800 0.800 O 1.100 Z: 6 7.981 1.832 0.547 0.574 0.800 0.600 CB 1.465 Z: 7 4.560 1.614 -0.018 0.384 1.000 0.500 CB 1.329 Z: 8 5.071 2.011 0.500 0.212 0.571 0.429 N 1.561 Z: 7 3.618 2.159 0.657 0.210 0.333 0.167 N 1.746 7 residues pruned to eliminate duplicates Z: 7 7.735 1.735 0.584 0.407 0.833 0.333 N 1.520 Z: 7 6.612 1.926 0.203 0.644 0.667 0.667 O 1.527 6 residues pruned to eliminate duplicates Z: 8 11.494 1.713 0.623 0.636 1.000 0.714 N 1.377 Z: 6 3.452 1.641 0.733 0.335 1.000 0.800 N 0.650 Z: 11 6.780 1.823 0.139 0.435 0.800 0.500 CB 1.381 7 residues pruned to eliminate duplicates Z: 9 7.210 2.206 0.190 0.183 0.750 0.375 O 1.895 8 residues pruned to eliminate duplicates Z: 8 4.184 1.637 0.285 0.240 0.714 0.429 N 1.422 6 residues pruned to eliminate duplicates Z: 7 2.872 1.106 0.498 0.228 1.000 0.333 N 0.972 Z: 8 4.674 2.164 0.488 0.212 0.429 0.286 O 1.799 5 residues pruned to eliminate duplicates Z: 10 7.877 1.956 0.216 0.472 0.667 0.333 CB 1.704 10 residues pruned to eliminate duplicates Z: 11 10.672 1.693 0.579 0.678 0.800 0.300 N 1.339 Z: 9 7.796 1.868 0.189 0.527 0.875 0.500 CB 1.382 Z: 7 4.442 1.850 0.141 0.591 0.833 0.500 CB 0.945 Z: 8 9.276 1.506 0.919 0.674 0.857 0.714 CB 1.206 Z: 9 4.521 1.613 0.600 0.260 0.625 0.250 O 1.303 Z: 6 3.212 1.369 0.621 0.388 0.600 0.400 CB 1.216 Z: 7 5.309 1.711 0.477 0.343 0.833 0.333 N 1.221 Z: 8 7.630 1.500 0.742 0.675 0.857 0.571 O 1.095 6 residues pruned to eliminate duplicates Z: 6 3.780 2.002 -0.020 0.474 0.800 0.400 CB 1.106 6 residues pruned to eliminate duplicates Z: 7 3.779 1.796 0.145 0.463 0.667 0.500 CB 1.169 Z: 7 5.265 1.651 0.264 0.476 0.833 0.500 N 1.267 Z: 6 3.812 1.835 0.093 0.376 0.800 0.400 CB 1.212 Z: 8 17.402 2.205 0.385 0.870 0.857 0.571 CB 1.833 Z: 10 3.164 1.551 0.335 0.196 0.556 0.333 CB 1.317 Z: 7 4.658 1.987 0.636 0.348 0.500 0.167 CB 1.380 Z: 7 5.139 1.985 1.752 0.084 0.500 0.167 N 1.314 Z: 9 3.927 1.622 0.630 0.290 0.500 0.375 CB 1.330 Z: 8 7.192 1.708 0.646 0.323 0.857 0.714 N 1.371 Z: 7 2.199 1.751 -0.182 0.258 0.667 0.667 CB 1.239 Z: 7 2.954 1.640 0.165 0.235 0.667 0.333 O 1.289 Z: 7 4.495 1.709 0.111 0.245 0.833 0.500 N 1.558 Z: 6 2.037 1.661 -0.123 0.322 0.600 0.400 CB 1.268 Z: 6 3.505 1.354 0.617 0.301 0.800 0.600 O 1.118 Z: 7 5.984 1.578 0.268 0.450 1.000 0.667 CB 1.286 Z: 7 3.035 1.529 0.252 0.199 0.833 0.333 O 1.111 Z: 9 6.073 1.862 0.257 0.311 0.750 0.375 N 1.508 9 residues pruned to eliminate duplicates Z: 6 3.505 1.556 0.347 0.299 0.800 0.400 N 1.169 Z: 6 2.739 1.438 0.080 0.298 0.800 0.600 N 1.236 Z: 12 4.078 1.772 0.269 0.289 0.545 0.273 CB 1.271 Z: 7 2.338 1.361 0.153 0.254 0.833 0.333 CB 0.968 Z: 7 7.452 1.636 0.199 0.502 1.000 0.333 CA 1.548 7 residues pruned to eliminate duplicates Z: 7 2.233 1.293 0.443 0.144 0.667 0.333 CB 1.137 5 residues pruned to eliminate duplicates Z: 6 3.871 1.667 0.272 0.342 0.800 0.600 N 1.211 5 residues pruned to eliminate duplicates Z: 7 4.146 1.698 0.322 0.248 0.667 0.333 O 1.512 Z: 6 4.835 1.396 0.647 0.438 0.800 0.400 CB 1.253 Z: 6 3.839 2.159 0.266 0.590 0.600 0.400 CB 0.961 Z: 7 5.907 1.629 0.614 0.356 0.833 0.500 CB 1.286 Z: 6 4.553 1.418 0.161 0.663 1.000 0.600 O 1.064 Z: 7 3.356 1.424 0.282 0.471 0.833 0.500 CB 0.927 Z: 8 3.043 1.158 0.150 0.654 1.000 0.571 N 0.749 Z: 6 3.171 1.403 0.027 0.664 0.800 0.400 CB 1.057 Z: 13 4.206 1.473 0.557 0.143 0.750 0.333 CB 1.098 Z: 12 3.329 1.558 0.599 0.181 0.455 0.364 N 1.302 9 residues pruned to eliminate duplicates Z: 10 5.126 1.622 0.301 0.416 0.667 0.333 CB 1.326 7 1.380 1.160 0.246 0.249 0.667 0.333 CB 0.781 ? 6 1.764 1.226 -0.021 0.413 0.800 0.400 CB 0.900 ? Z: 6 2.537 1.656 0.354 0.293 0.600 0.400 CB 1.064 Z: 8 3.923 0.985 0.794 0.757 0.857 0.571 O 0.779 Z: 11 5.167 1.788 0.706 0.156 0.600 0.400 CB 1.360 8 residues pruned to eliminate duplicates Z: 10 3.256 1.445 0.038 0.520 0.889 0.556 CB 0.799 6 residues pruned to eliminate duplicates Z: 10 3.744 1.529 0.293 0.293 0.667 0.444 CB 1.194 6 residues pruned to eliminate duplicates Z: 7 4.512 1.924 -0.047 0.328 1.000 0.333 CB 1.212 7 residues pruned to eliminate duplicates Z: 6 2.075 0.904 0.389 0.620 1.000 0.600 CB 0.659 7 1.783 1.459 0.087 0.214 0.667 0.333 CB 0.965 ? Z: 6 3.235 1.770 0.291 0.215 0.600 0.200 CB 1.475 Z: 6 3.823 1.762 0.056 0.291 0.800 0.600 O 1.453 Z: 6 2.349 1.299 0.259 0.294 0.800 0.400 N 1.011 Z: 14 5.800 1.593 0.435 0.269 0.692 0.231 N 1.322 Using tripeptides from previous cycle as seeds Z: 10 10.105 2.204 0.316 0.471 0.778 0.667 CB 1.538 9 residues pruned to eliminate duplicates Z: 9 7.687 2.188 0.004 0.618 0.750 0.625 CB 1.475 9 residues pruned to eliminate duplicates Z: 7 11.933 2.586 -0.099 0.580 1.000 0.667 CB 1.935 7 residues pruned to eliminate duplicates Z: 10 15.982 2.097 0.506 0.610 0.889 0.667 CB 1.710 Z: 9 11.004 2.135 0.009 0.806 1.000 0.625 CB 1.383 9 residues pruned to eliminate duplicates Z: 9 3.733 2.166 0.325 0.270 0.750 0.250 CB 0.797 Z: 9 7.365 2.166 0.198 0.695 0.875 0.500 CB 0.960 3 residues pruned to eliminate duplicates Z: 6 4.106 1.772 0.367 0.348 0.600 0.200 N 1.489 Z: 6 5.138 1.820 0.321 0.447 0.800 0.400 CB 1.263 6 residues pruned to eliminate duplicates Z: 11 7.570 1.835 0.227 0.475 0.900 0.700 CB 1.212 11 residues pruned to eliminate duplicates Z: 9 9.365 2.015 0.158 0.430 0.875 0.500 CB 1.744 8 residues pruned to eliminate duplicates Z: 6 5.862 1.611 0.250 0.459 1.000 0.800 CB 1.357 Z: 6 2.517 1.525 0.277 0.265 0.800 0.600 CB 0.944 3 residues pruned to eliminate duplicates Z: 6 4.499 1.961 -0.036 0.705 0.800 0.600 O 1.105 5 residues pruned to eliminate duplicates Z: 7 9.600 1.936 0.464 0.659 0.833 0.667 CB 1.432 13 residues pruned to eliminate duplicates Z: 8 5.519 1.749 0.342 0.681 0.571 0.429 CB 1.318 8 residues pruned to eliminate duplicates Z: 6 7.619 1.953 0.351 0.760 0.800 0.400 CB 1.281 6 residues pruned to eliminate duplicates Z: 8 7.124 1.476 0.584 0.515 0.857 0.714 O 1.323 Z: 8 5.577 1.847 0.163 0.380 0.714 0.571 O 1.563 7 residues pruned to eliminate duplicates Z: 6 4.453 1.531 0.079 0.445 1.000 0.800 N 1.276 Z: 10 7.144 1.772 0.416 0.548 0.778 0.444 CB 1.164 Z: 10 6.770 1.750 0.790 0.543 0.667 0.444 CB 1.036 10 residues pruned to eliminate duplicates Z: 7 6.485 1.809 0.933 0.452 0.500 0.333 CB 1.592 Z: 9 8.490 1.797 0.465 0.631 0.750 0.500 O 1.344 7 residues pruned to eliminate duplicates Z: 10 8.947 1.746 0.445 0.726 0.778 0.778 O 1.239 8 residues pruned to eliminate duplicates Z: 11 9.873 1.759 0.553 0.585 0.800 0.500 O 1.316 21 residues pruned to eliminate duplicates Z: 12 13.281 1.750 0.392 0.857 0.909 0.727 O 1.333 6 residues pruned to eliminate duplicates Z: 11 16.855 1.820 0.582 0.842 1.000 0.700 O 1.379 22 residues pruned to eliminate duplicates Z: 10 15.736 1.968 0.468 0.755 0.889 0.778 CB 1.627 10 residues pruned to eliminate duplicates Z: 6 2.636 1.850 0.215 0.383 0.400 0.400 O 1.485 Z: 7 6.297 1.782 0.362 0.787 0.833 0.500 CB 0.987 Z: 7 5.663 1.747 0.264 0.674 1.000 0.333 CB 0.891 7 residues pruned to eliminate duplicates Z: 7 3.487 1.633 0.184 0.633 0.667 0.167 O 0.975 6 residues pruned to eliminate duplicates Z: 7 5.494 1.820 -0.044 0.672 0.833 0.167 O 1.320 7 residues pruned to eliminate duplicates Z: 7 6.376 1.805 -0.115 0.721 1.000 0.333 O 1.336 7 residues pruned to eliminate duplicates Z: 6 12.430 2.133 0.243 0.780 1.000 0.600 CB 1.638 Z: 7 11.169 1.951 0.113 0.790 1.000 0.667 CB 1.629 11 residues pruned to eliminate duplicates Z: 7 13.318 1.938 0.416 0.778 1.000 0.333 CB 1.550 8 residues pruned to eliminate duplicates Z: 6 11.418 2.121 0.351 0.710 0.800 0.600 CB 1.841 7 residues pruned to eliminate duplicates Z: 6 4.098 2.222 0.479 0.297 0.600 0.200 CB 1.167 Z: 6 3.363 1.950 0.166 0.236 0.600 0.400 N 1.499 Z: 7 7.721 1.938 0.578 0.476 0.833 0.333 CB 1.267 Z: 9 4.713 1.628 0.332 0.373 0.625 0.250 N 1.408 9 residues pruned to eliminate duplicates Z: 10 6.425 2.196 0.233 0.285 0.556 0.111 CB 1.814 Z: 6 6.201 1.752 0.159 0.548 0.800 0.400 O 1.629 6 residues pruned to eliminate duplicates Z: 6 3.435 1.798 0.167 0.349 0.600 0.200 N 1.437 Z: 8 5.357 1.674 0.044 0.821 1.000 0.714 CB 0.877 Z: 8 8.666 1.929 0.126 0.775 0.857 0.429 CB 1.379 13 residues pruned to eliminate duplicates Z: 6 5.230 1.806 -0.158 0.718 1.000 0.600 N 1.263 8 residues pruned to eliminate duplicates Z: 7 5.659 1.979 0.235 0.541 0.667 0.333 CB 1.362 7 residues pruned to eliminate duplicates Z: 8 7.878 2.020 0.343 0.254 0.857 0.286 CB 1.698 8 residues pruned to eliminate duplicates Z: 9 6.319 2.002 0.320 0.239 0.750 0.500 CB 1.525 9 residues pruned to eliminate duplicates Z: 10 7.693 1.935 0.276 0.383 0.889 0.444 CB 1.323 10 residues pruned to eliminate duplicates Z: 8 7.469 1.475 0.681 0.641 0.857 0.286 O 1.164 Z: 7 9.479 1.612 0.639 0.624 1.000 0.333 O 1.303 8 residues pruned to eliminate duplicates Z: 7 3.850 1.544 0.231 0.539 0.833 0.500 CB 0.955 7 residues pruned to eliminate duplicates Z: 8 4.235 1.725 0.176 0.473 0.714 0.571 N 1.136 Z: 7 6.350 1.788 0.382 0.610 0.667 0.500 CB 1.418 8 residues pruned to eliminate duplicates Z: 6 5.780 1.690 0.379 0.556 0.800 0.000 CB 1.313 7 residues pruned to eliminate duplicates Z: 6 5.392 1.777 0.259 0.557 0.800 0.600 O 1.275 6 residues pruned to eliminate duplicates Z: 6 5.702 1.814 0.691 0.422 0.600 0.400 O 1.503 5 residues pruned to eliminate duplicates Z: 6 9.538 1.601 0.743 0.791 0.800 0.600 CA 1.481 7 residues pruned to eliminate duplicates Z: 11 7.966 1.703 0.362 0.711 0.800 0.200 CB 1.121 6 residues pruned to eliminate duplicates Z: 8 2.728 1.284 0.022 0.510 0.857 0.286 CB 0.908 8 residues pruned to eliminate duplicates Z: 7 2.808 1.702 0.079 0.228 0.833 0.167 CB 1.029 6 1.914 1.382 -0.040 0.439 0.800 0.400 O 0.859 ? Z: 6 4.343 1.428 0.454 0.417 0.800 0.600 N 1.275 Z: 9 11.617 2.154 0.182 0.733 0.750 0.375 O 1.744 6 residues pruned to eliminate duplicates Z: 8 9.367 2.212 0.097 0.673 0.714 0.429 CB 1.742 8 residues pruned to eliminate duplicates Z: 10 13.780 2.109 0.447 0.466 0.889 0.333 O 1.753 9 residues pruned to eliminate duplicates Z: 7 11.676 2.169 0.260 0.705 0.833 0.500 CB 1.738 5 residues pruned to eliminate duplicates Z: 9 11.722 1.900 0.308 0.760 1.000 0.500 CB 1.323 9 residues pruned to eliminate duplicates Z: 10 7.961 1.846 0.246 0.712 0.667 0.556 CB 1.428 10 residues pruned to eliminate duplicates Z: 13 6.383 1.785 0.323 0.371 0.667 0.250 O 1.344 13 residues pruned to eliminate duplicates 193 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 6 E: 6 F: 12 G: 6 H: 6 I: 9 J: 10 K: 6 L: 10 M: 9 N: 8 O: 10 P: 6 Q: 7 R: 6 S: 7 T: 7 U: 11 V: 12 W: 7 X: 14 CC for partial structure against native data = 12.26 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.562, Connect. = 0.660 for dens.mod. cycle 1 = 0.300, Contrast = 0.646, Connect. = 0.673 for dens.mod. cycle 2 = 0.300, Contrast = 0.673, Connect. = 0.702 for dens.mod. cycle 3 = 0.300, Contrast = 0.661, Connect. = 0.710 for dens.mod. cycle 4 = 0.300, Contrast = 0.656, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.651, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.648, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.644, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.641, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.638, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2093 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 509 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 10.669 2.095 0.833 0.449 0.800 0.600 N 1.637 B: 9 7.878 2.023 0.140 0.528 1.000 0.625 CB 1.175 C: 7 4.279 2.188 -0.125 0.474 0.500 0.333 CB 1.875 D: 8 5.800 2.182 0.080 0.790 0.714 0.714 CB 1.010 E: 6 11.048 2.110 0.331 0.633 1.000 0.800 O 1.554 F: 6 4.313 2.149 -0.130 0.651 0.800 0.600 CB 1.120 G: 6 2.765 2.299 0.228 0.664 0.600 0.400 CB 0.627 H: 8 10.626 2.045 0.457 0.491 1.000 0.571 CB 1.360 I: 6 3.025 1.691 0.527 0.403 0.600 0.400 CB 0.967 J: 7 4.279 1.807 0.127 0.291 0.833 0.500 CB 1.302 K: 6 7.057 1.787 0.600 0.442 0.800 0.200 CB 1.465 L: 6 4.417 2.103 0.551 0.415 0.400 0.400 CB 1.655 M: 6 9.071 2.359 -0.032 0.776 0.800 0.600 O 1.740 12 residues pruned to eliminate duplicates N: 7 6.979 1.759 0.240 0.671 0.833 0.667 CB 1.339 O: 7 6.776 1.930 0.578 0.837 0.833 0.667 CB 0.815 P: 7 4.863 1.997 0.190 0.365 0.833 0.667 CB 1.159 7 residues pruned to eliminate duplicates Q: 8 6.862 1.689 0.028 0.800 1.000 0.857 O 1.149 R: 9 5.482 2.014 0.387 0.261 0.625 0.375 CB 1.458 S: 13 7.270 1.816 0.293 0.315 0.833 0.417 CB 1.316 8 residues pruned to eliminate duplicates 6 1.904 1.680 0.355 0.299 0.400 0.400 N 1.170 ? T: 8 5.121 1.715 0.339 0.338 0.714 0.571 O 1.408 U: 6 3.312 1.864 -0.053 0.299 0.600 0.400 O 1.749 V: 7 7.157 1.951 0.268 0.498 0.667 0.500 O 1.775 7 residues pruned to eliminate duplicates W: 7 11.206 1.703 0.942 0.745 0.833 0.500 C 1.333 X: 6 8.993 2.221 -0.074 0.511 1.000 0.600 N 1.934 5 residues pruned to eliminate duplicates Y: 6 6.124 1.717 0.215 0.426 1.000 0.600 C 1.419 Z: 8 3.839 2.104 0.098 0.578 0.714 0.429 CB 0.815 8 residues pruned to eliminate duplicates 6 1.712 1.679 0.314 0.233 0.400 0.400 N 1.183 ? Z: 6 5.077 1.665 0.220 0.550 0.800 0.600 N 1.331 Z: 8 7.791 1.796 0.958 0.572 0.571 0.286 N 1.368 Z: 9 7.489 2.011 0.263 0.357 0.750 0.250 CB 1.622 9 residues pruned to eliminate duplicates Z: 6 3.360 1.888 0.154 0.292 0.600 0.400 CB 1.452 Z: 6 7.838 1.956 0.773 0.735 0.800 0.800 CB 1.023 6 residues pruned to eliminate duplicates Z: 10 6.763 1.577 0.720 0.326 0.889 0.444 O 1.131 Z: 7 5.707 1.750 0.052 0.698 0.833 0.500 CB 1.268 Z: 6 3.588 1.328 0.172 0.416 1.000 0.400 O 1.124 Z: 6 3.749 1.523 0.340 0.483 0.800 0.400 CB 1.045 Z: 7 2.967 1.509 0.602 0.307 0.500 0.500 N 1.243 Z: 6 4.150 1.510 0.199 0.599 0.800 0.600 CB 1.166 Z: 9 5.045 1.403 0.338 0.471 1.000 0.500 N 0.978 Z: 6 9.049 2.012 0.303 0.795 1.000 1.000 CB 1.192 Z: 7 3.927 1.535 0.384 0.392 0.833 0.333 N 1.015 Z: 6 3.212 1.552 0.280 0.447 0.600 0.400 CB 1.272 Z: 6 2.318 1.546 0.542 0.294 0.600 0.400 N 0.912 Z: 8 2.769 1.387 0.238 0.353 0.571 0.429 CB 1.250 Z: 8 8.144 2.068 0.250 0.628 0.857 0.571 CB 1.232 8 residues pruned to eliminate duplicates Z: 6 4.838 1.824 0.449 0.568 0.800 0.600 CB 0.958 8 residues pruned to eliminate duplicates Z: 6 2.527 1.944 0.296 0.280 0.400 0.400 N 1.437 Z: 10 2.428 1.678 0.192 0.160 0.444 0.444 CB 1.379 Z: 10 11.434 1.894 0.188 0.824 0.889 0.667 O 1.439 8 residues pruned to eliminate duplicates Z: 6 2.511 1.738 0.146 0.277 0.600 0.200 CB 1.210 Z: 7 4.899 1.742 0.384 0.612 0.667 0.333 CB 1.119 7 residues pruned to eliminate duplicates Z: 6 2.483 1.500 0.053 0.294 0.600 0.400 O 1.477 Z: 6 8.044 1.736 0.785 0.669 0.800 0.800 N 1.242 6 1.701 1.379 0.442 0.239 0.600 0.400 O 0.863 ? Z: 6 3.081 1.587 0.616 0.273 0.600 0.400 CB 1.159 Z: 7 7.242 1.771 0.475 0.844 0.833 0.667 O 1.011 4 residues pruned to eliminate duplicates Z: 8 2.308 1.464 0.004 0.262 0.714 0.286 CB 1.089 Z: 7 4.643 1.779 0.582 0.382 0.833 0.333 O 0.916 Z: 6 3.929 2.018 0.181 0.559 0.600 0.600 CB 1.160 Z: 11 5.629 1.864 0.364 0.204 0.800 0.400 CB 1.242 8 residues pruned to eliminate duplicates Z: 10 4.177 1.374 0.603 0.164 0.889 0.333 CB 1.071 Z: 11 10.845 1.758 0.431 0.563 0.900 0.400 CB 1.424 14 residues pruned to eliminate duplicates 6 1.799 1.393 0.104 0.413 0.800 0.200 CB 0.716 ? Z: 8 5.656 1.944 0.706 0.802 0.857 0.714 CB 0.578 Z: 6 2.629 1.201 0.667 0.650 0.800 0.800 CB 0.639 Z: 6 3.340 1.876 0.397 0.273 0.600 0.400 CB 1.230 Z: 6 3.291 1.460 -0.028 0.539 1.000 0.600 O 0.998 Z: 6 4.618 1.782 0.860 0.513 0.600 0.600 CB 1.026 Z: 6 3.364 1.083 0.357 0.784 1.000 0.400 N 0.798 Z: 6 2.892 1.564 0.540 0.544 0.600 0.400 CB 0.858 Z: 8 4.303 1.333 0.430 0.435 0.857 0.714 CB 1.065 Z: 6 3.642 1.584 0.303 0.218 0.800 0.400 N 1.374 Z: 13 4.088 1.468 0.437 0.211 0.667 0.250 CB 1.181 Z: 6 3.892 1.850 0.042 0.506 0.800 0.400 CB 1.121 7 residues pruned to eliminate duplicates Z: 9 4.813 1.709 0.470 0.221 0.750 0.500 CB 1.252 Z: 6 2.090 1.385 0.101 0.354 0.800 0.800 N 0.897 Z: 10 5.254 1.580 0.141 0.440 0.889 0.556 O 1.162 Z: 7 3.768 1.959 -0.103 0.567 0.833 0.833 CB 0.985 Z: 6 2.091 1.647 0.718 0.282 0.400 0.400 N 1.057 Z: 8 3.102 1.836 0.739 0.155 0.429 0.286 O 1.309 Z: 6 2.450 1.398 0.275 0.293 0.600 0.400 N 1.291 6 1.874 1.433 0.241 0.316 0.600 0.400 CB 0.963 ? Z: 9 2.598 1.492 0.318 0.236 0.625 0.250 N 1.015 Z: 6 3.711 1.389 0.308 0.451 1.000 0.600 CB 0.961 Z: 11 3.561 1.355 0.511 0.229 0.700 0.300 CB 1.077 11 residues pruned to eliminate duplicates 6 1.827 1.669 0.820 0.378 0.600 0.400 CB 0.510 ? Z: 6 3.556 1.331 0.266 0.418 1.000 0.600 CB 1.028 Z: 8 2.212 1.562 0.285 0.153 0.571 0.286 O 1.116 Using tripeptides from previous cycle as seeds Z: 6 2.593 1.645 0.235 0.237 0.600 0.200 CB 1.290 6 residues pruned to eliminate duplicates 6 1.579 1.636 0.095 0.227 0.400 0.200 CB 1.356 ? Z: 6 6.332 1.728 0.047 0.577 1.000 0.800 O 1.452 6 residues pruned to eliminate duplicates Z: 10 15.410 2.186 0.180 0.831 0.889 0.778 O 1.684 10 residues pruned to eliminate duplicates Z: 10 14.174 2.239 0.077 0.798 0.889 0.556 CB 1.698 9 residues pruned to eliminate duplicates Z: 9 8.172 2.327 0.148 0.577 0.750 0.500 CB 1.339 9 residues pruned to eliminate duplicates Z: 9 8.272 2.236 0.057 0.655 0.875 0.750 CB 1.225 9 residues pruned to eliminate duplicates Z: 10 12.810 1.993 0.793 0.680 0.778 0.556 CB 1.302 10 residues pruned to eliminate duplicates Z: 10 12.078 1.979 0.537 0.627 0.889 0.444 CB 1.321 10 residues pruned to eliminate duplicates 8 1.045 1.755 0.236 0.192 0.429 0.286 CB 0.615 ? Z: 11 8.986 1.938 0.186 0.425 0.900 0.600 CB 1.485 9 residues pruned to eliminate duplicates Z: 6 8.234 1.887 0.217 0.508 1.000 0.600 O 1.591 6 residues pruned to eliminate duplicates Z: 10 6.746 1.846 0.398 0.373 0.667 0.333 CB 1.498 10 residues pruned to eliminate duplicates Z: 6 6.084 2.039 -0.060 0.460 1.000 0.800 CB 1.478 6 residues pruned to eliminate duplicates Z: 6 4.988 2.057 -0.082 0.472 0.800 0.600 CB 1.519 6 residues pruned to eliminate duplicates Z: 6 4.902 2.032 -0.215 0.405 1.000 0.800 CB 1.519 6 residues pruned to eliminate duplicates Z: 6 5.994 1.716 0.139 0.414 1.000 0.800 N 1.500 Z: 6 3.924 1.647 0.313 0.383 0.800 0.400 CB 1.149 13 residues pruned to eliminate duplicates Z: 6 3.359 1.613 0.170 0.409 0.800 0.800 O 1.095 6 residues pruned to eliminate duplicates Z: 8 3.133 1.757 0.158 0.362 0.714 0.429 CB 0.945 8 residues pruned to eliminate duplicates Z: 10 3.516 1.613 0.303 0.284 0.778 0.444 CB 0.914 7 residues pruned to eliminate duplicates Z: 9 5.291 1.709 0.556 0.670 0.750 0.125 CB 0.802 Z: 6 4.212 2.077 0.319 0.400 0.600 0.400 CB 1.273 6 residues pruned to eliminate duplicates Z: 8 5.819 2.034 0.317 0.497 0.571 0.286 O 1.442 8 residues pruned to eliminate duplicates Z: 6 5.314 1.762 0.483 0.572 0.800 0.400 CB 1.060 6 residues pruned to eliminate duplicates Z: 10 3.363 1.486 0.135 0.311 0.778 0.333 CB 1.054 Z: 6 5.659 1.621 0.325 0.531 1.000 0.600 CB 1.143 10 residues pruned to eliminate duplicates Z: 6 7.201 2.181 -0.114 0.434 1.000 0.600 O 1.785 7 residues pruned to eliminate duplicates Z: 7 5.599 1.523 0.652 0.403 0.833 0.667 CB 1.207 Z: 11 9.737 1.904 0.558 0.687 0.800 0.500 CB 1.093 8 residues pruned to eliminate duplicates Z: 12 8.018 1.776 0.487 0.682 0.727 0.364 CB 1.065 12 residues pruned to eliminate duplicates Z: 7 7.611 1.996 0.357 0.362 0.833 0.500 CB 1.597 7 residues pruned to eliminate duplicates Z: 9 7.986 1.855 0.636 0.470 0.625 0.500 O 1.536 9 residues pruned to eliminate duplicates Z: 7 5.561 2.119 0.025 0.504 0.833 0.333 CB 1.249 Z: 6 8.079 1.993 0.111 0.804 0.800 0.600 CB 1.564 5 residues pruned to eliminate duplicates Z: 6 9.723 1.938 0.188 0.766 1.000 0.600 O 1.492 8 residues pruned to eliminate duplicates Z: 7 7.841 2.009 0.666 0.215 0.833 0.500 CB 1.606 8 residues pruned to eliminate duplicates Z: 6 9.140 2.041 1.107 0.297 0.800 0.800 CB 1.491 7 residues pruned to eliminate duplicates Z: 10 8.550 1.664 0.129 0.618 1.000 0.667 CB 1.356 Z: 9 8.215 1.881 0.331 0.705 0.875 0.250 CB 1.100 10 residues pruned to eliminate duplicates Z: 6 11.947 1.973 0.732 0.741 1.000 0.600 CB 1.259 6 residues pruned to eliminate duplicates Z: 7 6.586 1.595 0.188 0.744 1.000 0.333 CB 1.140 Z: 6 4.532 1.661 0.494 0.716 0.600 0.200 CB 1.119 3 residues pruned to eliminate duplicates Z: 11 12.426 1.922 0.202 0.710 0.900 0.400 CB 1.563 Z: 7 7.274 2.111 -0.138 0.695 0.833 0.500 CB 1.639 7 residues pruned to eliminate duplicates Z: 9 5.853 1.937 0.022 0.571 0.625 0.375 O 1.562 9 residues pruned to eliminate duplicates Z: 8 8.371 2.202 -0.029 0.534 0.857 0.429 CB 1.670 8 residues pruned to eliminate duplicates Z: 8 10.758 2.265 0.282 0.620 0.714 0.714 CB 1.751 8 residues pruned to eliminate duplicates Z: 6 12.349 2.366 0.213 0.589 1.000 0.600 CB 1.767 9 residues pruned to eliminate duplicates Z: 9 11.721 2.065 0.724 0.768 1.000 0.625 CB 0.918 9 residues pruned to eliminate duplicates Z: 10 12.635 1.823 0.509 0.612 0.889 0.556 N 1.549 10 residues pruned to eliminate duplicates Z: 11 3.276 1.532 0.313 0.250 0.700 0.300 N 0.981 Z: 8 8.295 1.696 0.621 0.612 0.857 0.143 CB 1.196 6 residues pruned to eliminate duplicates Z: 6 6.328 1.799 0.273 0.553 0.800 0.600 CB 1.467 6 residues pruned to eliminate duplicates Z: 12 10.122 1.956 0.497 0.361 0.727 0.364 N 1.664 13 residues pruned to eliminate duplicates Z: 11 15.907 2.082 0.395 0.620 1.000 0.600 CB 1.547 12 residues pruned to eliminate duplicates Z: 7 6.931 1.943 -0.088 0.506 1.000 0.667 O 1.587 7 residues pruned to eliminate duplicates Z: 14 14.481 1.938 0.599 0.540 0.769 0.538 CB 1.620 14 residues pruned to eliminate duplicates Z: 12 13.760 2.008 0.375 0.515 0.909 0.545 O 1.629 12 residues pruned to eliminate duplicates Z: 15 10.881 1.805 0.457 0.442 0.786 0.286 O 1.495 15 residues pruned to eliminate duplicates Z: 14 7.487 1.895 0.007 0.418 0.846 0.538 CB 1.402 14 residues pruned to eliminate duplicates Z: 16 7.501 1.855 0.242 0.435 0.667 0.400 CB 1.349 16 residues pruned to eliminate duplicates Z: 11 10.932 2.031 0.249 0.523 0.800 0.600 CB 1.665 11 residues pruned to eliminate duplicates Z: 17 9.432 1.829 0.516 0.443 0.688 0.250 CB 1.312 16 residues pruned to eliminate duplicates 199 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 7 E: 9 F: 8 G: 6 H: 6 I: 8 J: 6 K: 6 L: 10 M: 10 N: 14 O: 6 P: 9 Q: 6 R: 7 S: 12 T: 6 U: 7 V: 9 W: 10 X: 8 Y: 11 CC for partial structure against native data = 14.73 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.554, Connect. = 0.660 for dens.mod. cycle 1 = 0.300, Contrast = 0.637, Connect. = 0.683 for dens.mod. cycle 2 = 0.300, Contrast = 0.668, Connect. = 0.710 for dens.mod. cycle 3 = 0.300, Contrast = 0.656, Connect. = 0.715 for dens.mod. cycle 4 = 0.300, Contrast = 0.649, Connect. = 0.720 for dens.mod. cycle 5 = 0.300, Contrast = 0.645, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.642, Connect. = 0.726 for dens.mod. cycle 7 = 0.300, Contrast = 0.639, Connect. = 0.729 for dens.mod. cycle 8 = 0.300, Contrast = 0.637, Connect. = 0.731 for dens.mod. cycle 9 = 0.300, Contrast = 0.634, Connect. = 0.733 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2076 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 528 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 9.087 1.950 0.405 0.428 0.833 0.667 CB 1.752 B: 10 10.054 2.032 0.296 0.638 0.889 0.667 CB 1.259 C: 10 6.224 1.692 0.477 0.269 0.778 0.444 N 1.387 D: 6 4.425 2.338 -0.139 0.512 0.600 0.600 CB 1.619 E: 8 5.974 1.949 0.622 0.299 0.571 0.429 O 1.564 F: 6 5.004 2.154 0.360 0.277 0.600 0.400 C 1.637 G: 6 6.554 1.996 0.111 0.574 0.800 0.400 CB 1.539 H: 7 4.284 1.678 0.119 0.351 0.833 0.333 CB 1.313 I: 6 10.736 2.249 0.436 0.836 0.800 0.200 CB 1.391 J: 6 3.544 1.990 0.223 0.237 0.800 0.800 CB 1.104 K: 10 3.808 1.861 0.318 0.194 0.667 0.444 CB 1.119 L: 6 5.476 1.935 -0.238 0.671 1.000 0.800 CB 1.418 M: 13 9.201 1.814 0.162 0.425 0.833 0.417 O 1.634 N: 6 5.004 1.187 0.670 0.835 0.800 0.800 N 1.057 O: 9 9.677 1.886 0.760 0.360 0.875 0.375 CB 1.370 P: 6 5.586 1.678 0.453 0.528 0.800 0.400 O 1.246 Q: 18 13.601 1.844 0.299 0.520 0.882 0.471 CB 1.530 R: 7 2.983 1.516 0.817 0.349 0.500 0.333 N 1.042 S: 14 9.715 1.866 0.466 0.357 0.846 0.385 CB 1.358 14 residues pruned to eliminate duplicates T: 6 4.198 1.791 0.227 0.430 0.600 0.400 CB 1.532 U: 7 4.166 1.957 -0.043 0.233 0.833 0.167 O 1.487 8 residues pruned to eliminate duplicates V: 6 5.362 1.600 0.578 0.403 0.800 0.400 CB 1.315 W: 7 9.086 1.772 0.704 0.578 1.000 0.333 O 1.140 X: 8 4.807 1.897 -0.024 0.407 0.714 0.429 O 1.515 7 residues pruned to eliminate duplicates Y: 7 6.214 1.546 0.405 0.747 1.000 0.500 CB 0.937 6 residues pruned to eliminate duplicates Z: 11 4.894 1.599 0.179 0.300 0.800 0.300 N 1.283 Z: 6 3.463 1.897 0.079 0.297 0.600 0.400 CB 1.583 Z: 6 4.493 1.581 0.301 0.478 0.800 0.600 N 1.248 Z: 6 3.712 1.984 -0.150 0.372 0.800 0.600 O 1.411 6 residues pruned to eliminate duplicates Z: 6 4.384 1.626 0.557 0.551 0.800 0.600 CB 0.922 Z: 10 3.651 1.806 -0.111 0.200 0.778 0.333 CB 1.392 10 residues pruned to eliminate duplicates Z: 12 10.942 1.760 0.472 0.658 0.818 0.636 CB 1.343 Z: 9 5.462 1.644 0.121 0.374 0.875 0.375 N 1.371 6 1.977 1.793 -0.019 0.143 0.600 0.400 CB 1.303 ? Z: 7 5.120 1.755 -0.049 0.514 0.833 0.500 N 1.483 Z: 6 4.599 1.501 0.366 0.428 0.800 0.400 CB 1.351 Z: 7 2.222 1.349 0.156 0.552 0.833 0.500 CB 0.663 Z: 7 7.145 1.823 0.165 0.672 1.000 0.500 CB 1.173 Z: 13 3.772 1.784 0.150 0.132 0.583 0.250 CB 1.439 5 residues pruned to eliminate duplicates Z: 8 9.661 2.210 0.331 0.567 0.857 0.571 O 1.356 Z: 8 7.968 1.650 0.577 0.681 0.714 0.429 CB 1.373 Z: 7 4.060 1.396 0.352 0.384 0.833 0.500 CB 1.193 Z: 6 2.210 1.260 0.225 0.400 0.800 0.400 N 0.890 Z: 6 4.938 1.729 0.275 0.558 0.600 0.400 CB 1.577 Z: 6 4.221 1.850 -0.126 0.632 1.000 1.000 CB 1.031 5 residues pruned to eliminate duplicates Z: 7 3.755 1.622 0.191 0.446 0.667 0.333 CB 1.258 Z: 7 5.158 1.712 0.264 0.632 0.833 0.667 CB 1.031 Z: 8 9.347 2.157 0.162 0.796 0.714 0.571 CB 1.522 Z: 6 3.239 1.585 0.638 0.417 0.600 0.400 N 1.014 5 residues pruned to eliminate duplicates Z: 7 8.104 1.972 0.145 0.541 0.833 0.500 CB 1.689 10 residues pruned to eliminate duplicates Z: 8 6.690 1.803 0.106 0.449 0.857 0.429 O 1.560 Z: 12 6.652 1.845 -0.031 0.482 0.818 0.727 CB 1.396 12 residues pruned to eliminate duplicates Z: 7 4.007 1.671 0.555 0.409 0.667 0.500 CB 1.039 Z: 6 3.492 1.714 0.140 0.459 0.600 0.600 N 1.390 Z: 7 2.666 1.698 -0.007 0.236 0.667 0.333 CB 1.315 Z: 7 3.835 1.470 0.176 0.253 1.000 0.333 O 1.202 Z: 7 3.896 1.618 0.238 0.268 0.833 0.333 CB 1.240 Z: 7 2.951 1.728 0.170 0.131 0.667 0.500 CB 1.416 Z: 6 4.004 1.307 0.211 0.520 1.000 0.400 N 1.110 Z: 8 7.090 1.439 0.696 0.496 0.857 0.571 N 1.286 Z: 7 3.276 1.843 0.538 0.501 0.667 0.167 CB 0.707 Z: 11 9.648 1.792 0.504 0.408 0.800 0.500 N 1.558 10 residues pruned to eliminate duplicates Z: 8 2.125 1.726 0.015 0.217 0.571 0.571 CB 1.118 Z: 6 9.126 1.912 0.489 0.659 0.800 0.400 O 1.546 Z: 6 3.760 2.055 0.116 0.527 0.600 0.400 CB 1.190 Z: 6 2.202 1.719 0.211 0.100 0.600 0.400 CB 1.314 6 residues pruned to eliminate duplicates Z: 6 2.835 1.647 0.028 0.430 0.600 0.400 CB 1.342 Z: 6 4.892 1.490 0.260 0.461 1.000 0.600 N 1.213 Z: 13 6.205 1.408 0.632 0.650 0.917 0.333 CB 0.739 Z: 14 9.007 1.645 0.039 0.584 0.923 0.615 CB 1.460 7 residues pruned to eliminate duplicates Z: 14 8.377 1.768 0.448 0.434 0.769 0.462 N 1.264 Z: 8 3.343 1.222 0.336 0.397 0.857 0.286 O 1.006 Z: 10 6.245 1.746 0.362 0.175 0.889 0.222 O 1.459 6 residues pruned to eliminate duplicates Z: 7 2.945 1.219 0.655 0.676 1.000 0.667 CB 0.507 Z: 13 3.240 1.632 0.340 0.141 0.583 0.167 CB 1.144 Z: 6 4.573 1.822 0.359 0.348 0.800 0.600 N 1.217 Z: 6 3.373 1.339 0.359 0.424 0.800 0.400 O 1.121 Z: 7 3.650 1.260 0.415 0.506 0.833 0.333 CB 0.997 Z: 7 2.863 1.332 0.681 0.239 0.667 0.500 CB 1.060 Z: 6 4.384 1.579 0.594 0.464 0.800 0.600 CB 1.011 Z: 8 7.384 1.751 0.858 0.825 0.714 0.286 CB 0.907 Z: 6 2.274 1.361 -0.128 0.270 1.000 0.600 CB 1.112 Z: 8 2.821 1.724 0.525 0.097 0.571 0.143 CB 1.188 Z: 6 2.773 1.376 0.522 0.319 0.600 0.400 O 1.205 Z: 7 4.864 1.608 0.212 0.559 0.833 0.333 CB 1.154 Z: 6 3.579 1.585 0.120 0.416 0.800 0.400 CB 1.231 Z: 7 2.645 1.674 0.185 0.194 0.667 0.167 CB 1.177 Z: 8 5.368 1.743 0.194 0.407 0.714 0.286 CB 1.504 8 residues pruned to eliminate duplicates Z: 6 2.500 1.539 0.246 0.343 0.600 0.400 CB 1.153 Z: 6 4.477 1.677 0.348 0.297 0.800 0.400 O 1.390 Z: 7 3.937 1.596 0.092 0.353 0.833 0.500 CB 1.297 6 residues pruned to eliminate duplicates Z: 8 3.997 1.375 0.272 0.286 1.000 0.429 O 1.098 Z: 6 2.893 1.448 0.112 0.585 0.600 0.400 N 1.234 6 residues pruned to eliminate duplicates Z: 8 3.233 1.417 0.160 0.349 0.714 0.571 O 1.226 Z: 6 2.610 1.447 0.335 0.372 0.600 0.400 CB 1.154 Z: 6 8.336 1.551 0.879 0.830 0.800 0.600 CB 1.201 7 1.323 1.501 0.080 0.157 0.500 0.167 CB 1.015 ? Z: 12 5.582 1.507 0.702 0.244 0.727 0.364 CB 1.213 Z: 10 4.976 1.710 0.582 0.389 0.667 0.556 N 1.034 6 1.841 1.353 0.128 0.361 0.600 0.400 N 1.044 ? Using tripeptides from previous cycle as seeds Z: 7 6.109 2.004 0.235 0.303 0.667 0.333 CB 1.881 7 1.672 1.352 0.227 0.323 0.667 0.500 CB 0.750 ? Z: 8 5.835 1.616 0.162 0.493 0.857 0.857 O 1.380 8 residues pruned to eliminate duplicates Z: 15 6.171 1.690 0.030 0.363 0.786 0.357 CB 1.398 15 residues pruned to eliminate duplicates Z: 7 4.073 1.528 0.250 0.297 0.833 0.500 N 1.310 Z: 6 8.828 1.608 0.400 0.849 1.000 0.800 N 1.300 Z: 7 5.291 1.450 0.084 0.864 1.000 1.000 CB 1.008 7 residues pruned to eliminate duplicates Z: 6 5.147 1.549 0.182 0.589 1.000 0.600 N 1.155 6 residues pruned to eliminate duplicates Z: 6 6.501 1.848 0.099 0.372 1.000 0.600 CB 1.640 7 residues pruned to eliminate duplicates Z: 7 11.820 2.514 -0.022 0.692 1.000 0.667 CB 1.646 20 residues pruned to eliminate duplicates Z: 10 14.506 2.271 0.481 0.761 0.778 0.667 CB 1.466 9 residues pruned to eliminate duplicates Z: 9 12.902 2.290 0.456 0.852 0.875 0.750 CB 1.157 9 residues pruned to eliminate duplicates Z: 10 11.604 2.165 0.696 0.356 0.889 0.667 CB 1.385 11 residues pruned to eliminate duplicates Z: 9 10.472 2.254 0.049 0.708 0.875 0.750 CB 1.481 9 residues pruned to eliminate duplicates Z: 9 15.421 2.157 0.386 0.884 1.000 0.750 O 1.317 9 residues pruned to eliminate duplicates Z: 10 9.216 2.118 0.210 0.541 0.667 0.444 O 1.727 10 residues pruned to eliminate duplicates Z: 9 5.260 1.667 0.849 0.251 0.625 0.375 N 1.286 Z: 6 6.374 1.925 0.024 0.330 1.000 0.400 O 1.744 6 residues pruned to eliminate duplicates Z: 12 7.168 1.731 0.197 0.412 0.818 0.545 CB 1.399 12 residues pruned to eliminate duplicates Z: 10 9.463 1.938 -0.034 0.527 1.000 0.444 CB 1.640 10 residues pruned to eliminate duplicates Z: 12 10.653 1.854 0.206 0.481 0.909 0.545 CB 1.611 11 residues pruned to eliminate duplicates Z: 10 6.941 1.255 0.867 0.518 0.889 0.333 N 1.091 Z: 7 6.091 1.847 0.193 0.369 0.833 0.667 N 1.558 14 residues pruned to eliminate duplicates Z: 10 16.056 1.760 0.773 0.862 1.000 0.222 CB 1.259 Z: 9 9.662 1.790 0.778 0.763 0.750 0.375 CB 1.134 9 residues pruned to eliminate duplicates Z: 8 6.112 2.041 0.458 0.697 0.571 0.571 CB 1.135 8 residues pruned to eliminate duplicates Z: 9 4.658 2.004 0.205 0.471 0.625 0.250 CB 1.123 9 residues pruned to eliminate duplicates Z: 6 7.991 2.164 0.472 0.739 0.600 0.200 CB 1.509 6 residues pruned to eliminate duplicates Z: 9 7.657 2.034 0.489 0.609 0.625 0.375 CB 1.290 9 residues pruned to eliminate duplicates Z: 9 8.643 2.042 0.402 0.648 0.750 0.250 CB 1.240 9 residues pruned to eliminate duplicates Z: 6 3.887 1.878 0.102 0.299 0.800 0.600 CB 1.314 7 residues pruned to eliminate duplicates Z: 6 5.426 1.450 0.679 0.588 1.000 0.600 CA 0.916 4 residues pruned to eliminate duplicates Z: 9 6.484 1.577 0.588 0.551 0.875 0.375 CB 0.995 6 residues pruned to eliminate duplicates Z: 11 8.828 1.968 0.153 0.656 0.800 0.500 CB 1.329 13 residues pruned to eliminate duplicates Z: 12 13.028 1.965 0.227 0.752 0.909 0.636 CB 1.432 20 residues pruned to eliminate duplicates Z: 11 11.192 2.012 0.184 0.745 0.900 0.800 CB 1.326 11 residues pruned to eliminate duplicates Z: 10 6.293 1.969 0.239 0.512 0.667 0.333 CB 1.275 10 residues pruned to eliminate duplicates Z: 13 7.516 1.802 0.237 0.416 0.833 0.583 CB 1.274 13 residues pruned to eliminate duplicates Z: 6 7.634 2.035 0.336 0.477 0.800 0.600 CB 1.607 6 residues pruned to eliminate duplicates Z: 10 9.951 1.938 0.402 0.586 0.889 0.667 CB 1.265 7 residues pruned to eliminate duplicates Z: 10 13.168 1.881 0.620 0.790 0.889 0.778 CB 1.256 14 residues pruned to eliminate duplicates Z: 6 17.566 2.409 0.601 0.776 0.800 0.600 CB 1.995 Z: 6 15.885 2.221 0.986 0.820 0.800 0.600 CB 1.525 6 residues pruned to eliminate duplicates Z: 8 9.785 2.100 0.340 0.519 0.714 0.571 O 1.806 8 residues pruned to eliminate duplicates Z: 10 2.755 1.922 -0.149 0.236 0.556 0.111 CB 1.372 10 residues pruned to eliminate duplicates Z: 9 4.402 2.066 0.262 0.225 0.625 0.375 CB 1.318 9 residues pruned to eliminate duplicates Z: 10 5.587 1.879 0.409 0.241 0.778 0.333 CB 1.220 7 residues pruned to eliminate duplicates Z: 9 7.333 1.724 0.189 0.779 1.000 0.750 CB 0.988 Z: 8 4.925 1.728 0.125 0.608 0.857 0.429 CB 1.009 6 residues pruned to eliminate duplicates Z: 8 4.142 1.740 0.238 0.510 0.857 0.571 CB 0.839 8 residues pruned to eliminate duplicates Z: 9 5.444 1.918 -0.029 0.575 0.750 0.375 N 1.282 9 residues pruned to eliminate duplicates Z: 10 2.558 1.550 0.438 0.247 0.444 0.111 CB 1.153 Z: 8 6.378 1.562 0.347 0.779 0.857 0.286 CB 1.045 10 residues pruned to eliminate duplicates Z: 10 10.678 1.561 0.432 0.854 0.889 0.333 O 1.322 8 residues pruned to eliminate duplicates Z: 7 4.003 1.580 0.113 0.854 0.833 0.500 CB 0.824 7 residues pruned to eliminate duplicates Z: 9 4.498 1.806 -0.010 0.594 0.750 0.375 CB 1.084 9 residues pruned to eliminate duplicates Z: 10 4.438 1.727 0.157 0.446 0.556 0.000 N 1.409 10 residues pruned to eliminate duplicates Z: 6 5.206 1.879 0.042 0.662 0.600 0.000 N 1.705 Z: 6 3.804 1.556 0.869 0.293 0.600 0.400 O 1.230 Z: 7 11.166 2.213 0.516 0.662 0.667 0.167 O 1.755 17 residues pruned to eliminate duplicates Z: 8 10.888 2.242 0.308 0.674 0.714 0.286 CB 1.674 12 residues pruned to eliminate duplicates Z: 7 17.194 2.203 0.530 0.757 1.000 0.333 CB 1.658 8 residues pruned to eliminate duplicates Z: 6 6.216 2.106 0.292 0.599 0.600 0.400 CB 1.549 6 residues pruned to eliminate duplicates Z: 7 3.788 2.058 0.039 0.454 0.667 0.333 CB 1.138 7 residues pruned to eliminate duplicates Z: 12 7.033 1.956 0.143 0.314 0.727 0.273 CB 1.602 Z: 6 5.534 1.904 0.103 0.395 0.800 0.200 N 1.645 6 residues pruned to eliminate duplicates Z: 11 6.207 1.972 0.300 0.195 0.700 0.400 CB 1.575 13 residues pruned to eliminate duplicates Z: 7 8.798 1.982 0.159 0.663 1.000 0.833 CB 1.345 17 residues pruned to eliminate duplicates Z: 6 8.243 1.833 0.122 0.754 1.000 0.800 CB 1.430 Z: 6 9.381 1.860 0.236 0.762 1.000 0.600 CB 1.446 12 residues pruned to eliminate duplicates Z: 15 6.194 1.718 0.237 0.332 0.786 0.357 CB 1.191 14 residues pruned to eliminate duplicates Z: 8 9.075 1.683 0.432 0.736 0.857 0.429 O 1.343 8 residues pruned to eliminate duplicates 223 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 6 D: 6 E: 6 F: 7 G: 8 H: 6 I: 6 J: 8 K: 11 L: 7 M: 6 N: 9 O: 12 P: 9 Q: 10 R: 8 S: 11 T: 6 U: 11 V: 11 W: 10 X: 7 Y: 12 Z: 14 CC for partial structure against native data = 14.27 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.552, Connect. = 0.658 for dens.mod. cycle 1 = 0.300, Contrast = 0.636, Connect. = 0.680 for dens.mod. cycle 2 = 0.300, Contrast = 0.666, Connect. = 0.709 for dens.mod. cycle 3 = 0.300, Contrast = 0.653, Connect. = 0.714 for dens.mod. cycle 4 = 0.300, Contrast = 0.647, Connect. = 0.719 for dens.mod. cycle 5 = 0.300, Contrast = 0.642, Connect. = 0.722 for dens.mod. cycle 6 = 0.300, Contrast = 0.639, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.637, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.634, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.632, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2021 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 512 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.069 1.940 0.325 0.652 0.800 0.600 CB 0.956 B: 10 6.996 1.767 0.650 0.672 0.556 0.444 CB 1.229 C: 6 7.451 2.070 0.272 0.730 0.600 0.600 N 1.714 D: 6 6.771 2.060 -0.148 0.747 1.000 0.800 CB 1.384 E: 11 5.619 1.392 0.999 0.227 0.700 0.500 N 1.255 F: 6 3.882 2.177 -0.265 0.457 0.800 0.400 CB 1.417 G: 6 6.706 2.016 0.565 0.284 0.800 0.800 N 1.517 H: 10 4.098 1.866 -0.003 0.249 0.667 0.444 CB 1.471 6 residues pruned to eliminate duplicates I: 7 6.823 1.890 0.391 0.480 0.833 0.500 CB 1.298 J: 10 12.412 2.003 0.432 0.845 0.889 0.889 CB 1.207 K: 6 3.339 1.863 0.528 0.462 0.600 0.400 CB 0.909 L: 6 5.664 1.828 0.458 0.284 0.800 0.400 CB 1.515 M: 7 2.564 1.702 0.017 0.247 0.667 0.500 O 1.214 N: 7 2.105 1.629 -0.015 0.372 0.667 0.333 CB 0.922 O: 6 4.340 1.995 0.035 0.768 0.800 0.400 CB 0.927 P: 6 4.648 1.793 0.198 0.553 0.600 0.400 O 1.531 Q: 6 5.833 2.073 -0.082 0.482 1.000 0.600 CB 1.396 R: 11 5.630 1.773 0.235 0.267 0.700 0.400 CB 1.514 S: 6 4.507 1.952 0.226 0.330 0.600 0.400 CB 1.690 T: 12 3.986 1.782 0.197 0.166 0.545 0.273 O 1.553 6 residues pruned to eliminate duplicates U: 7 3.874 1.789 0.283 0.115 0.833 0.333 CB 1.345 8 residues pruned to eliminate duplicates 6 1.869 1.472 -0.046 0.447 0.600 0.400 CB 1.047 ? V: 12 7.072 1.720 0.184 0.477 0.818 0.364 CB 1.309 W: 7 2.787 1.794 0.479 0.270 0.500 0.333 CB 1.114 X: 8 6.262 1.811 0.196 0.518 0.714 0.429 O 1.504 8 residues pruned to eliminate duplicates Y: 7 5.246 1.870 0.278 0.369 0.667 0.167 CB 1.547 Z: 10 5.548 1.607 0.481 0.379 0.667 0.333 O 1.327 17 residues pruned to eliminate duplicates Z: 6 2.856 1.568 0.479 0.292 0.600 0.600 O 1.159 Z: 8 5.155 1.579 0.258 0.379 0.857 0.429 CB 1.303 Z: 6 3.495 1.536 0.978 0.735 0.400 0.400 O 1.041 Z: 8 4.108 1.713 0.044 0.492 0.714 0.429 O 1.225 Z: 6 3.328 1.511 0.305 0.625 0.600 0.400 CB 1.118 Z: 6 3.816 1.569 0.174 0.662 0.800 0.800 O 0.996 Z: 8 4.802 1.616 0.565 0.709 0.714 0.429 CB 0.831 Z: 7 3.707 1.345 0.563 0.434 0.833 0.500 CB 0.925 Z: 12 4.923 1.603 0.269 0.163 0.818 0.273 O 1.345 12 residues pruned to eliminate duplicates Z: 6 3.010 1.457 0.199 0.603 0.600 0.400 O 1.164 Z: 9 6.339 1.731 0.193 0.316 0.875 0.375 O 1.521 Z: 7 2.237 1.615 -0.043 0.547 0.833 0.333 CB 0.677 Z: 8 3.794 1.741 0.406 0.477 0.714 0.571 CB 0.840 Z: 6 2.857 1.593 0.276 0.292 0.600 0.600 N 1.323 Z: 6 7.359 1.755 0.287 0.468 1.000 0.600 O 1.505 Z: 7 2.578 1.817 0.100 0.392 0.500 0.333 CB 1.182 Z: 7 2.836 1.625 0.059 0.298 0.667 0.500 O 1.265 Z: 6 5.334 1.878 -0.209 0.731 1.000 0.600 O 1.304 Z: 9 2.090 1.523 0.199 0.178 0.625 0.500 N 0.955 Z: 9 3.854 1.818 0.236 0.239 0.625 0.375 CB 1.312 Z: 6 6.291 1.715 0.186 0.794 1.000 0.800 O 1.069 6 residues pruned to eliminate duplicates Z: 7 4.274 1.596 0.618 0.375 0.667 0.500 CB 1.159 Z: 7 6.570 1.652 0.543 0.618 1.000 0.833 CB 0.941 Z: 8 5.676 1.523 0.408 0.411 0.857 0.429 O 1.281 Z: 7 4.043 1.617 0.631 0.290 0.667 0.333 N 1.188 Z: 7 8.495 1.940 0.099 0.684 1.000 0.833 CB 1.374 Z: 6 2.263 1.783 0.055 0.520 0.800 0.400 CB 0.659 Z: 6 4.014 1.758 0.270 0.262 0.800 0.600 CB 1.318 Z: 8 6.083 2.162 0.808 0.190 0.714 0.429 N 1.194 Z: 9 5.291 1.839 0.387 0.253 0.750 0.625 CB 1.298 Z: 8 3.719 1.498 0.272 0.505 0.714 0.714 CB 1.027 Z: 7 6.282 1.553 0.451 0.514 1.000 0.667 CB 1.122 Z: 6 5.234 1.640 -0.032 0.685 0.800 0.400 CB 1.555 Z: 11 3.448 1.585 0.437 0.349 0.600 0.300 O 0.940 Z: 6 3.986 1.680 -0.026 0.495 0.800 0.400 CB 1.368 Z: 7 6.726 1.712 0.484 0.411 0.833 0.500 CB 1.425 Z: 8 4.936 1.853 0.311 0.165 0.714 0.429 N 1.618 Z: 7 2.883 1.500 0.206 0.231 0.833 0.500 CB 1.069 6 1.761 1.070 0.196 0.435 1.000 0.400 CB 0.658 ? Z: 12 4.749 1.620 0.792 0.437 0.455 0.273 N 1.158 Z: 6 7.223 2.216 0.434 0.413 0.800 0.400 CB 1.391 6 residues pruned to eliminate duplicates Z: 6 4.160 1.251 0.630 0.563 0.800 0.800 O 1.072 Z: 8 4.385 1.810 0.030 0.314 0.714 0.571 O 1.530 Z: 6 2.470 1.150 0.186 0.628 0.800 0.600 O 0.898 Z: 6 3.968 1.568 0.733 0.273 0.600 0.400 O 1.408 Z: 9 3.037 1.559 -0.266 0.365 0.875 0.250 O 1.239 Z: 6 2.678 1.063 0.522 0.798 0.800 0.400 N 0.713 8 1.874 1.501 -0.144 0.225 0.714 0.429 CB 1.064 ? Z: 12 12.812 1.870 0.895 0.791 0.818 0.545 CB 1.032 Z: 10 3.571 1.610 0.204 0.332 0.778 0.444 CB 0.948 17 residues pruned to eliminate duplicates Z: 7 5.328 1.820 0.438 0.643 1.000 0.667 CB 0.727 6 residues pruned to eliminate duplicates Z: 6 3.031 1.496 0.670 0.298 0.800 0.400 O 0.850 6 1.966 1.158 0.317 0.487 0.600 0.600 N 0.974 ? 6 1.617 1.235 0.870 0.289 0.600 0.600 CB 0.661 ? Z: 6 3.294 1.384 0.124 0.733 0.800 0.800 N 0.960 Z: 10 3.050 1.597 0.243 0.160 0.667 0.333 N 1.164 Z: 7 2.042 1.432 0.124 0.712 0.500 0.333 CB 0.855 7 residues pruned to eliminate duplicates Z: 6 2.727 1.378 0.280 0.348 0.800 0.400 N 1.019 Z: 6 6.535 1.853 0.051 0.584 1.000 0.800 O 1.383 9 residues pruned to eliminate duplicates Z: 6 4.118 1.816 0.310 0.497 0.600 0.600 CB 1.294 Using tripeptides from previous cycle as seeds Z: 6 5.021 1.515 -0.131 0.871 1.000 1.000 O 1.244 Z: 6 4.802 1.642 0.275 0.686 0.800 0.800 CB 1.082 6 residues pruned to eliminate duplicates Z: 6 2.180 1.504 0.598 0.273 0.600 0.200 N 0.874 3 residues pruned to eliminate duplicates Z: 6 3.688 1.400 0.487 0.572 1.000 0.800 CB 0.739 Z: 7 5.126 1.491 0.763 0.416 0.833 0.333 N 1.043 6 1.693 1.469 0.243 0.421 0.600 0.400 O 0.750 ? Z: 7 5.473 1.564 0.426 0.391 0.833 0.333 CB 1.348 Z: 10 5.597 1.749 0.138 0.348 0.778 0.222 CB 1.420 5 residues pruned to eliminate duplicates Z: 8 8.156 2.294 0.024 0.635 0.857 0.286 CB 1.349 Z: 7 2.070 2.356 0.141 0.162 0.333 0.167 CB 1.425 7 residues pruned to eliminate duplicates Z: 7 12.200 2.446 -0.002 0.654 1.000 0.667 CB 1.768 5 residues pruned to eliminate duplicates Z: 7 15.970 2.405 0.146 0.874 1.000 0.833 O 1.722 7 residues pruned to eliminate duplicates Z: 8 14.165 2.312 0.327 0.840 0.857 0.571 CB 1.518 8 residues pruned to eliminate duplicates Z: 7 4.133 1.522 0.226 0.205 1.000 0.000 N 1.282 7 residues pruned to eliminate duplicates Z: 12 9.116 1.856 0.147 0.421 0.909 0.364 CB 1.541 15 residues pruned to eliminate duplicates Z: 8 8.247 1.780 0.184 0.721 0.857 0.286 CB 1.413 7 residues pruned to eliminate duplicates Z: 7 7.349 1.897 0.066 0.663 0.833 0.167 CB 1.531 7 residues pruned to eliminate duplicates Z: 8 10.469 1.896 0.502 0.764 0.714 0.143 CB 1.539 8 residues pruned to eliminate duplicates Z: 7 9.188 1.890 0.481 0.717 0.833 0.167 CB 1.321 7 residues pruned to eliminate duplicates Z: 9 9.108 1.677 0.678 0.608 0.875 0.000 CB 1.180 Z: 7 9.444 1.673 0.806 0.811 0.833 0.333 CB 1.168 7 residues pruned to eliminate duplicates Z: 6 6.337 1.330 0.845 0.791 1.000 0.600 CB 0.895 Z: 8 14.615 2.341 0.392 0.781 0.857 0.714 CB 1.543 8 residues pruned to eliminate duplicates Z: 8 11.918 2.256 0.565 0.716 0.714 0.714 CB 1.469 8 residues pruned to eliminate duplicates Z: 9 12.003 2.213 0.427 0.746 0.750 0.625 CB 1.438 9 residues pruned to eliminate duplicates Z: 9 14.927 2.108 0.477 0.746 1.000 0.625 CB 1.360 8 residues pruned to eliminate duplicates Z: 9 12.898 2.194 0.191 0.837 0.875 0.625 CB 1.491 9 residues pruned to eliminate duplicates Z: 8 12.381 1.991 0.489 0.849 0.857 0.857 O 1.366 8 residues pruned to eliminate duplicates Z: 7 10.795 2.162 0.326 0.636 0.833 0.500 CB 1.623 7 residues pruned to eliminate duplicates Z: 6 13.676 2.306 0.249 0.816 1.000 0.600 CB 1.614 5 residues pruned to eliminate duplicates Z: 9 10.678 1.926 0.976 0.448 0.750 0.375 CB 1.395 7 residues pruned to eliminate duplicates Z: 7 10.904 2.148 0.300 0.820 0.833 0.833 CB 1.449 7 residues pruned to eliminate duplicates Z: 8 5.189 1.907 0.336 0.362 0.714 0.143 CB 1.251 Z: 6 5.357 1.584 0.347 0.461 1.000 0.400 N 1.169 6 residues pruned to eliminate duplicates Z: 10 2.640 1.981 -0.139 0.188 0.667 0.333 CB 1.125 10 residues pruned to eliminate duplicates Z: 7 2.250 2.096 -0.223 0.104 0.667 0.000 CB 1.400 7 residues pruned to eliminate duplicates Z: 8 3.902 2.028 0.349 0.211 0.571 0.143 CB 1.327 Z: 6 3.514 1.861 0.228 0.476 0.800 0.600 CB 0.881 8 residues pruned to eliminate duplicates Z: 10 9.450 1.657 0.249 0.760 0.889 0.778 O 1.359 Z: 6 3.265 1.232 0.193 0.790 0.800 0.800 O 0.963 6 residues pruned to eliminate duplicates Z: 7 6.969 1.949 0.156 0.634 1.000 0.667 CB 1.114 7 residues pruned to eliminate duplicates Z: 10 7.188 1.840 0.486 0.507 0.778 0.444 CB 1.118 9 residues pruned to eliminate duplicates Z: 10 8.420 1.669 0.187 0.744 0.889 0.778 O 1.281 12 residues pruned to eliminate duplicates Z: 8 6.374 1.970 0.251 0.399 0.714 0.286 CB 1.523 6 residues pruned to eliminate duplicates Z: 7 5.920 1.702 0.281 0.596 0.833 0.500 CB 1.213 7 residues pruned to eliminate duplicates Z: 8 5.050 1.845 0.334 0.520 0.571 0.429 CB 1.330 8 residues pruned to eliminate duplicates Z: 7 3.357 1.458 -0.010 0.317 0.833 0.000 CB 1.394 Z: 10 8.254 1.643 0.118 0.785 0.889 0.444 CB 1.312 7 residues pruned to eliminate duplicates Z: 7 5.241 1.598 0.593 0.656 0.667 0.167 CB 1.091 7 residues pruned to eliminate duplicates Z: 7 3.901 1.786 0.086 0.431 0.667 0.167 CB 1.323 7 residues pruned to eliminate duplicates Z: 8 3.028 1.580 0.622 0.311 0.429 0.143 O 1.285 6 residues pruned to eliminate duplicates Z: 7 6.959 2.234 -0.136 0.707 0.667 0.333 CB 1.829 Z: 9 10.271 1.785 0.679 0.686 1.000 0.250 CB 1.021 5 residues pruned to eliminate duplicates Z: 8 9.998 2.028 0.446 0.806 0.857 0.714 CB 1.152 8 residues pruned to eliminate duplicates Z: 15 6.544 1.831 0.577 0.278 0.714 0.429 CB 1.089 9 residues pruned to eliminate duplicates Z: 11 11.555 1.845 0.401 0.619 1.000 0.800 CB 1.263 Z: 11 7.459 1.995 0.301 0.326 0.700 0.300 CB 1.571 16 residues pruned to eliminate duplicates Z: 9 6.861 1.854 0.191 0.511 0.875 0.625 CB 1.243 9 residues pruned to eliminate duplicates Z: 12 10.361 1.975 0.166 0.503 0.909 0.545 CB 1.488 18 residues pruned to eliminate duplicates Z: 8 4.240 2.031 -0.052 0.294 0.714 0.429 CB 1.468 8 residues pruned to eliminate duplicates Z: 11 9.957 2.089 0.146 0.498 0.800 0.600 CB 1.647 12 residues pruned to eliminate duplicates Z: 6 9.015 1.947 0.234 0.795 1.000 0.800 O 1.296 6 residues pruned to eliminate duplicates Z: 8 3.267 1.781 0.118 0.193 0.857 0.286 CB 1.044 Z: 7 2.109 1.760 0.001 0.294 0.667 0.167 CB 0.923 Z: 6 4.724 1.613 -0.011 0.476 1.000 1.000 CB 1.357 Z: 6 4.508 2.112 -0.250 0.480 1.000 0.600 CB 1.298 4 residues pruned to eliminate duplicates 177 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 10 D: 6 E: 7 F: 6 G: 7 H: 6 I: 7 J: 10 K: 11 L: 9 M: 6 N: 11 O: 9 P: 6 Q: 11 R: 12 S: 10 T: 11 U: 9 CC for partial structure against native data = 11.27 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.592, Connect. = 0.657 for dens.mod. cycle 1 = 0.300, Contrast = 0.695, Connect. = 0.677 for dens.mod. cycle 2 = 0.300, Contrast = 0.705, Connect. = 0.705 for dens.mod. cycle 3 = 0.300, Contrast = 0.683, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.668, Connect. = 0.717 for dens.mod. cycle 5 = 0.300, Contrast = 0.657, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.649, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.643, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.636, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.632, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2006 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 514 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.350 1.793 0.478 0.311 0.800 0.200 N 1.392 B: 8 4.084 2.275 0.153 0.620 0.714 0.429 CB 0.736 C: 6 3.482 1.888 0.127 0.281 0.600 0.600 O 1.562 D: 8 10.159 1.996 0.718 0.596 0.857 0.571 CB 1.192 E: 6 13.965 2.161 0.838 0.874 1.000 0.800 CB 1.144 F: 6 2.438 1.735 0.183 0.357 0.600 0.400 CB 1.034 G: 6 3.673 2.167 -0.240 0.425 0.600 0.400 CB 1.796 H: 6 3.937 2.181 -0.206 0.516 0.800 0.400 CB 1.251 I: 6 5.405 2.006 0.079 0.295 0.800 0.800 CB 1.755 J: 9 4.601 2.166 -0.121 0.362 0.625 0.500 CB 1.586 K: 6 4.011 1.786 0.848 0.484 0.600 0.400 N 0.920 L: 7 2.765 1.911 0.347 0.172 0.500 0.333 CB 1.305 M: 6 2.164 2.055 0.274 0.291 0.400 0.200 CB 1.169 N: 6 6.630 1.780 0.893 0.608 0.600 0.600 CB 1.323 O: 6 5.239 1.769 0.063 0.588 0.800 0.600 O 1.432 P: 7 7.056 1.621 0.149 0.794 1.000 0.833 O 1.195 Q: 7 3.353 1.992 -0.022 0.174 0.667 0.167 O 1.563 R: 8 9.661 2.172 0.212 0.511 0.857 0.429 CB 1.601 S: 7 2.069 1.336 0.987 0.783 1.000 0.500 CB 0.248 7 residues pruned to eliminate duplicates T: 8 4.772 1.937 -0.227 0.520 0.857 0.429 CB 1.378 8 residues pruned to eliminate duplicates U: 10 5.056 1.832 0.439 0.245 0.556 0.444 O 1.545 V: 6 7.422 2.186 0.076 0.767 0.800 0.800 CB 1.393 W: 7 6.190 1.843 0.612 0.630 0.833 0.333 CB 0.903 X: 6 5.299 1.717 0.134 0.296 1.000 0.600 CB 1.529 Y: 14 6.943 1.697 0.382 0.253 0.769 0.385 O 1.418 10 residues pruned to eliminate duplicates Z: 7 2.317 1.791 0.062 0.451 0.500 0.333 CB 1.046 Z: 11 4.951 1.672 0.228 0.387 0.800 0.500 CB 1.074 Z: 7 4.347 1.977 -0.039 0.333 0.833 0.333 CB 1.346 6 residues pruned to eliminate duplicates Z: 9 5.366 1.643 0.699 0.321 0.625 0.250 CB 1.324 Z: 8 7.981 1.945 0.403 0.231 0.857 0.429 N 1.764 11 residues pruned to eliminate duplicates Z: 8 3.004 1.588 0.111 0.332 0.714 0.571 CB 1.083 Z: 7 6.534 1.550 0.526 0.761 0.833 0.833 CB 1.073 5 residues pruned to eliminate duplicates Z: 8 3.925 1.739 0.407 0.213 0.714 0.429 CB 1.191 Z: 6 5.561 1.564 0.543 0.710 0.600 0.200 CB 1.419 Z: 9 6.465 1.710 0.346 0.401 0.750 0.250 CB 1.471 9 residues pruned to eliminate duplicates Z: 7 3.717 1.677 0.960 0.642 0.833 0.500 CB 0.485 Z: 6 8.998 1.402 0.920 0.736 1.000 0.600 N 1.210 Z: 6 2.026 1.473 0.044 0.446 0.600 0.400 CB 1.038 Z: 7 2.802 1.653 0.788 0.247 0.500 0.333 CB 1.036 Z: 7 2.437 1.459 0.552 0.306 0.667 0.500 CB 0.817 Z: 7 6.158 1.967 0.477 0.469 0.833 0.667 CB 1.072 5 residues pruned to eliminate duplicates 8 1.867 1.537 0.462 0.157 0.429 0.286 CB 1.115 ? Z: 7 5.220 1.346 0.520 0.407 1.000 0.833 CB 1.148 Z: 7 12.003 2.319 0.058 0.818 1.000 0.667 CB 1.516 5 residues pruned to eliminate duplicates Z: 7 4.416 1.757 0.309 0.785 0.833 0.667 CB 0.732 7 residues pruned to eliminate duplicates 6 1.938 1.480 -0.176 0.400 0.800 0.400 CB 0.987 ? Z: 6 3.156 1.419 0.605 0.401 0.600 0.400 CB 1.147 Z: 7 2.176 1.394 0.056 0.217 0.833 0.333 CB 1.009 Z: 9 5.115 1.636 0.363 0.351 0.625 0.500 CB 1.525 Z: 8 4.767 1.879 0.707 0.264 0.571 0.571 O 1.287 Z: 7 3.465 1.838 0.046 0.320 0.667 0.333 O 1.346 Z: 6 2.515 1.737 0.546 0.287 0.600 0.400 CB 0.887 Z: 6 4.285 1.732 0.301 0.465 0.600 0.600 O 1.469 Z: 6 2.697 1.359 0.277 0.351 0.800 0.600 N 1.021 Z: 7 5.170 1.686 0.727 0.338 0.667 0.333 N 1.298 Z: 7 3.147 1.649 1.338 0.230 0.500 0.500 N 0.912 Z: 8 6.847 1.576 0.865 0.337 0.857 0.571 N 1.227 Z: 11 4.060 1.542 0.150 0.433 0.800 0.400 CB 0.970 8 residues pruned to eliminate duplicates Z: 6 2.000 1.285 0.516 0.273 0.600 0.600 N 0.990 Z: 7 5.030 1.784 0.922 0.383 0.500 0.333 CB 1.357 6 1.965 1.572 0.383 0.286 0.400 0.400 CB 1.285 ? Z: 6 3.864 1.768 -0.130 0.504 0.800 0.400 O 1.398 6 1.500 1.162 0.481 0.464 0.600 0.600 CB 0.674 ? Z: 6 3.431 1.602 0.428 0.376 0.800 0.600 N 0.957 Z: 9 5.779 1.668 0.453 0.270 0.750 0.375 O 1.459 Z: 7 5.836 1.711 0.497 0.338 0.833 0.500 N 1.332 Z: 7 5.813 2.202 0.060 0.339 0.667 0.167 CB 1.818 6 1.907 1.235 0.429 0.293 0.600 0.400 N 1.016 ? Z: 6 2.021 1.981 0.082 0.173 0.400 0.400 CB 1.567 Z: 6 2.990 1.864 -0.090 0.402 0.600 0.400 O 1.455 Z: 8 4.257 1.796 0.712 0.415 0.571 0.143 CB 1.001 6 residues pruned to eliminate duplicates Z: 7 6.316 2.071 0.555 0.408 0.667 0.167 N 1.324 Z: 6 2.896 1.276 0.264 0.495 1.000 0.600 CB 0.807 Z: 7 2.660 1.524 0.457 0.236 0.667 0.333 CB 0.996 Z: 7 5.274 1.738 0.395 0.473 0.833 0.500 CB 1.095 Z: 7 2.561 1.066 0.552 0.331 0.833 0.333 N 0.913 Z: 8 3.080 1.477 0.840 0.198 0.571 0.286 N 1.075 Z: 6 2.491 1.251 0.311 0.444 0.800 0.600 N 0.900 Using tripeptides from previous cycle as seeds Z: 6 3.248 1.645 0.456 0.325 0.600 0.600 CB 1.226 Z: 6 6.015 1.554 0.266 0.845 1.000 1.000 O 1.016 Z: 6 3.598 1.399 0.562 0.845 1.000 0.800 O 0.547 6 residues pruned to eliminate duplicates Z: 6 7.065 1.569 0.367 0.862 1.000 1.000 CB 1.081 6 residues pruned to eliminate duplicates Z: 9 3.575 1.622 0.209 0.265 0.625 0.375 N 1.347 Z: 6 8.019 1.901 -0.034 0.753 1.000 1.000 CB 1.558 Z: 6 6.745 1.840 0.247 0.699 1.000 0.600 CB 1.097 6 residues pruned to eliminate duplicates Z: 7 9.447 2.428 0.257 0.655 0.833 0.500 CB 1.313 7 residues pruned to eliminate duplicates Z: 10 6.909 2.216 0.481 0.455 0.778 0.333 CB 0.945 10 residues pruned to eliminate duplicates Z: 12 9.223 2.072 0.458 0.444 0.909 0.455 CB 1.073 12 residues pruned to eliminate duplicates Z: 9 5.813 2.042 -0.001 0.507 0.750 0.375 O 1.333 Z: 8 7.619 2.449 0.261 0.431 0.571 0.429 CB 1.752 8 residues pruned to eliminate duplicates Z: 7 5.751 2.303 0.340 0.398 0.500 0.500 O 1.694 7 residues pruned to eliminate duplicates Z: 9 8.934 2.420 0.562 0.426 0.500 0.375 O 1.804 8 residues pruned to eliminate duplicates Z: 6 19.022 2.395 0.411 0.863 1.000 0.600 CB 1.846 16 residues pruned to eliminate duplicates Z: 6 3.843 1.788 0.273 0.211 0.800 0.200 O 1.326 Z: 13 7.776 1.692 0.423 0.332 0.750 0.333 O 1.495 7 residues pruned to eliminate duplicates Z: 9 3.571 1.482 0.254 0.317 0.750 0.375 CB 1.109 9 residues pruned to eliminate duplicates Z: 12 10.021 1.818 0.471 0.419 0.818 0.636 O 1.503 24 residues pruned to eliminate duplicates Z: 8 15.107 1.993 0.482 0.897 1.000 0.429 O 1.384 Z: 7 9.235 2.078 0.245 0.856 0.833 0.667 O 1.289 7 residues pruned to eliminate duplicates Z: 7 7.338 2.159 0.378 0.725 0.500 0.167 CB 1.643 7 residues pruned to eliminate duplicates Z: 9 10.207 2.046 0.471 0.671 0.750 0.250 CB 1.365 8 residues pruned to eliminate duplicates Z: 8 8.712 2.024 0.437 0.669 0.714 0.286 CB 1.357 8 residues pruned to eliminate duplicates Z: 8 10.986 2.103 0.457 0.712 0.714 0.571 CB 1.566 9 residues pruned to eliminate duplicates Z: 9 19.057 2.135 0.778 0.806 1.000 0.750 CB 1.359 Z: 8 15.288 2.382 0.529 0.723 0.857 0.429 CB 1.513 6 residues pruned to eliminate duplicates Z: 8 15.123 2.203 0.847 0.569 0.714 0.429 CB 1.840 Z: 9 16.352 2.142 0.693 0.765 1.000 0.750 CB 1.261 18 residues pruned to eliminate duplicates Z: 12 16.479 2.007 0.629 0.588 0.909 0.455 N 1.536 12 residues pruned to eliminate duplicates Z: 7 11.563 2.355 0.633 0.509 0.667 0.500 CB 1.826 7 residues pruned to eliminate duplicates Z: 10 10.913 2.067 0.775 0.605 0.667 0.333 N 1.346 10 residues pruned to eliminate duplicates Z: 8 5.309 1.984 1.206 0.368 0.429 0.286 N 1.232 Z: 7 3.936 2.077 0.104 0.614 0.500 0.333 CB 1.258 8 residues pruned to eliminate duplicates Z: 6 11.293 2.114 0.473 0.614 1.000 0.400 CB 1.456 8 residues pruned to eliminate duplicates Z: 6 29.811 2.324 1.003 0.852 1.000 0.800 N 2.119 6 residues pruned to eliminate duplicates Z: 6 11.055 2.173 0.556 0.788 0.800 0.600 CB 1.419 6 residues pruned to eliminate duplicates Z: 7 10.800 2.302 0.836 0.556 0.667 0.500 CB 1.482 7 residues pruned to eliminate duplicates Z: 8 11.575 1.995 0.711 0.467 0.857 0.571 CB 1.546 8 residues pruned to eliminate duplicates Z: 8 5.806 2.015 0.330 0.263 1.000 0.143 CB 1.074 6 1.973 1.846 0.110 0.341 0.600 0.600 CB 0.853 ? Z: 9 5.108 1.526 0.185 0.644 0.875 0.625 O 0.998 Z: 9 2.099 1.591 0.549 0.529 0.750 0.500 CB 0.390 9 residues pruned to eliminate duplicates Z: 6 5.756 2.034 0.536 0.309 0.800 0.400 CB 1.274 5 residues pruned to eliminate duplicates Z: 7 5.319 1.574 0.789 0.672 0.833 0.667 CB 0.790 7 residues pruned to eliminate duplicates Z: 6 4.189 1.705 0.228 0.508 0.800 0.400 CB 1.110 6 residues pruned to eliminate duplicates Z: 11 9.518 1.523 0.576 0.683 0.800 0.300 CB 1.325 Z: 8 4.716 1.529 0.529 0.654 0.714 0.143 CB 0.925 8 residues pruned to eliminate duplicates Z: 7 7.348 1.821 0.435 0.556 0.833 0.167 O 1.305 7 residues pruned to eliminate duplicates Z: 6 4.858 1.891 0.412 0.259 0.800 0.000 O 1.339 7 residues pruned to eliminate duplicates Z: 7 5.273 1.716 0.057 0.586 1.000 0.333 CB 1.092 5 residues pruned to eliminate duplicates Z: 8 16.143 2.228 0.507 0.855 1.000 0.571 CB 1.340 7 residues pruned to eliminate duplicates Z: 7 13.344 2.272 0.364 0.802 0.833 0.667 CB 1.620 7 residues pruned to eliminate duplicates Z: 7 20.261 2.346 0.852 0.771 0.833 0.500 CB 1.797 7 residues pruned to eliminate duplicates Z: 7 21.059 2.172 0.869 0.764 1.000 0.500 CB 1.675 7 residues pruned to eliminate duplicates Z: 6 11.044 2.081 0.850 0.519 0.800 0.200 O 1.574 6 residues pruned to eliminate duplicates Z: 7 18.825 2.140 1.261 0.682 0.833 0.500 CB 1.612 8 residues pruned to eliminate duplicates Z: 7 2.579 1.684 0.923 0.643 0.667 0.167 CB 0.427 6 residues pruned to eliminate duplicates Z: 6 3.484 1.816 -0.045 0.449 0.800 0.600 CB 1.184 Z: 6 4.526 1.896 0.494 0.700 0.600 0.400 CB 0.993 6 residues pruned to eliminate duplicates Z: 11 5.256 1.805 0.286 0.447 0.700 0.500 CB 1.080 7 residues pruned to eliminate duplicates Z: 8 8.585 1.762 0.290 0.812 1.000 1.000 CB 1.089 7 residues pruned to eliminate duplicates Z: 8 6.972 1.634 0.229 0.784 1.000 0.714 O 1.022 8 residues pruned to eliminate duplicates Z: 10 7.296 1.981 -0.045 0.496 0.778 0.667 CB 1.659 9 residues pruned to eliminate duplicates 166 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 7 E: 9 F: 6 G: 9 H: 6 I: 6 J: 6 K: 7 L: 6 M: 10 N: 11 O: 8 P: 10 Q: 6 R: 10 S: 10 T: 8 U: 12 CC for partial structure against native data = 12.66 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.583, Connect. = 0.655 for dens.mod. cycle 1 = 0.300, Contrast = 0.676, Connect. = 0.678 for dens.mod. cycle 2 = 0.300, Contrast = 0.696, Connect. = 0.705 for dens.mod. cycle 3 = 0.300, Contrast = 0.679, Connect. = 0.712 for dens.mod. cycle 4 = 0.300, Contrast = 0.668, Connect. = 0.718 for dens.mod. cycle 5 = 0.300, Contrast = 0.660, Connect. = 0.722 for dens.mod. cycle 6 = 0.300, Contrast = 0.654, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.647, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.643, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.639, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2030 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 518 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 8.108 2.212 0.505 0.388 0.800 0.600 CB 1.533 B: 6 3.103 2.102 -0.183 0.290 0.600 0.400 N 1.703 C: 9 11.271 1.606 0.749 0.810 1.000 0.750 CB 1.084 D: 6 3.967 1.726 0.230 0.443 0.600 0.400 N 1.477 E: 6 11.010 2.033 0.175 0.779 1.000 0.800 N 1.612 F: 10 4.098 1.662 0.485 0.428 0.889 0.667 CB 0.670 G: 6 3.184 1.771 -0.119 0.449 0.800 0.600 CB 1.203 H: 7 10.775 2.315 0.326 0.697 1.000 0.500 CB 1.198 I: 9 3.887 1.592 0.219 0.249 0.750 0.500 CB 1.261 J: 11 2.469 1.548 0.220 0.142 0.600 0.200 N 1.073 K: 8 6.115 1.723 0.924 0.211 0.714 0.571 O 1.373 L: 7 3.246 1.776 0.471 0.229 0.667 0.667 CB 1.043 M: 6 2.639 2.193 0.470 0.347 0.400 0.400 N 1.081 N: 8 5.977 1.705 0.391 0.564 0.857 0.571 CB 1.044 O: 7 6.092 1.909 0.396 0.493 0.667 0.500 O 1.409 P: 6 8.538 1.738 0.428 0.559 1.000 0.600 N 1.454 Q: 11 5.711 1.570 0.359 0.528 0.700 0.500 CB 1.176 R: 6 4.595 1.859 -0.020 0.693 0.600 0.600 CB 1.575 S: 8 5.007 1.726 0.283 0.301 0.857 0.857 CB 1.245 T: 6 4.795 1.817 0.081 0.610 0.800 0.400 CB 1.230 U: 9 4.080 1.241 0.397 0.603 0.750 0.625 N 1.006 V: 10 3.403 1.580 0.234 0.262 0.667 0.333 CB 1.145 W: 7 2.425 1.574 0.001 0.356 0.667 0.500 CB 1.100 X: 6 3.699 1.999 0.206 0.251 0.600 0.400 O 1.523 6 residues pruned to eliminate duplicates Y: 10 4.943 1.777 0.836 0.180 0.556 0.222 CB 1.337 Z: 6 4.316 1.670 0.256 0.465 0.600 0.600 O 1.590 Z: 8 7.531 1.811 0.370 0.434 0.857 0.429 CB 1.434 Z: 6 8.233 2.013 0.836 0.390 0.800 0.600 CB 1.399 6 residues pruned to eliminate duplicates Z: 7 5.559 1.398 0.548 0.800 0.833 0.667 O 0.968 6 1.996 1.579 0.297 0.277 0.600 0.400 CB 0.935 ? Z: 6 5.392 1.831 0.272 0.634 0.800 0.600 CB 1.142 9 residues pruned to eliminate duplicates Z: 7 3.696 1.479 0.830 0.321 0.667 0.333 N 1.018 Z: 6 4.027 1.908 0.344 0.777 1.000 0.600 CB 0.550 6 1.374 1.569 0.200 0.143 0.600 0.400 CB 0.846 ? Z: 6 4.982 1.891 0.249 0.414 0.600 0.400 CB 1.721 Z: 7 6.522 1.416 0.486 0.733 1.000 0.833 CB 1.026 Z: 10 5.909 1.760 0.214 0.346 0.778 0.333 O 1.400 8 residues pruned to eliminate duplicates Z: 8 7.058 1.747 0.381 0.578 0.857 0.286 CB 1.197 Z: 7 4.570 1.684 -0.099 0.425 1.000 0.500 CB 1.329 Z: 6 4.370 1.706 1.198 0.518 0.600 0.400 O 0.853 Z: 6 2.586 1.806 0.088 0.393 0.600 0.600 O 1.099 Z: 8 6.877 1.793 0.561 0.438 0.714 0.429 CB 1.386 Z: 6 5.335 1.537 0.513 0.640 0.800 0.800 CB 1.125 Z: 7 2.468 1.696 -0.126 0.372 0.667 0.500 CB 1.169 Z: 7 5.230 1.756 0.323 0.313 0.833 0.333 O 1.358 Z: 10 3.476 1.625 0.159 0.172 0.778 0.111 CB 1.177 Z: 7 2.410 1.617 0.677 0.196 0.500 0.333 CB 1.042 Z: 6 3.321 2.036 0.314 0.100 0.600 0.400 N 1.542 Z: 6 4.200 1.617 0.552 0.381 1.000 0.400 CB 0.849 6 1.213 1.179 0.514 0.252 0.600 0.400 CB 0.674 ? Z: 6 4.440 1.522 0.718 0.348 0.800 0.400 N 1.120 7 residues pruned to eliminate duplicates Z: 8 5.753 1.831 0.261 0.275 1.000 0.286 CB 1.215 6 residues pruned to eliminate duplicates Z: 9 3.014 1.384 0.092 0.432 0.750 0.375 CB 1.009 Z: 6 2.712 1.378 0.043 0.715 0.800 0.600 O 0.868 Z: 7 3.361 1.288 0.459 0.392 0.833 0.500 CB 0.982 Z: 6 2.346 1.456 0.441 0.295 0.800 0.400 CB 0.786 Z: 9 5.054 1.543 0.286 0.298 0.875 0.250 N 1.289 Z: 6 4.659 1.412 0.181 0.655 1.000 0.600 CB 1.082 Z: 9 3.498 1.531 0.618 0.166 0.750 0.250 O 1.000 Z: 8 5.980 1.565 0.277 0.509 1.000 0.429 CB 1.120 6 1.969 1.790 0.068 0.100 0.800 0.400 CB 0.959 ? Z: 7 3.923 1.576 0.243 0.312 0.833 0.500 N 1.208 Z: 12 7.688 1.564 1.109 0.682 0.818 0.545 CB 0.727 Z: 9 2.335 1.575 -0.288 0.541 0.750 0.375 CB 0.942 9 residues pruned to eliminate duplicates Z: 6 3.275 1.550 0.096 0.343 0.800 0.600 CB 1.279 Z: 6 2.387 1.292 0.820 0.100 0.800 0.200 O 0.946 Z: 6 4.064 1.292 0.392 0.675 1.000 0.600 O 0.860 Z: 7 4.310 2.291 1.007 0.447 0.667 0.500 CB 0.606 Z: 7 3.171 1.382 0.714 0.246 0.667 0.500 CB 1.099 Z: 6 2.903 1.492 0.298 0.418 0.600 0.400 CB 1.217 Z: 8 8.198 1.961 0.417 0.457 0.857 0.571 CB 1.359 Z: 6 3.030 1.518 -0.073 0.768 0.800 0.400 O 0.950 Z: 7 2.132 1.270 0.508 0.224 0.833 0.667 N 0.753 6 0.920 1.033 0.496 0.335 0.600 0.400 N 0.532 ? Z: 6 3.295 1.358 0.353 0.488 0.800 0.600 N 1.014 Z: 6 3.464 1.957 0.084 0.433 0.600 0.200 N 1.304 7 1.442 1.626 0.558 0.083 0.500 0.167 CB 0.796 ? Z: 8 4.750 1.633 0.277 0.324 0.857 0.429 N 1.218 6 residues pruned to eliminate duplicates Z: 7 8.379 1.441 0.456 0.785 1.000 0.833 N 1.268 6 1.729 1.822 -0.092 0.313 0.600 0.400 CB 0.958 ? Z: 6 2.283 1.730 0.045 0.158 0.600 0.200 O 1.431 Z: 9 10.514 1.925 0.530 0.785 0.750 0.625 CB 1.310 21 residues pruned to eliminate duplicates 6 1.981 1.560 0.053 0.300 0.600 0.600 CB 1.124 ? Z: 7 3.076 1.638 1.004 0.083 0.667 0.500 CB 0.984 6 1.930 1.442 0.017 0.250 0.800 0.600 CB 0.981 ? Z: 8 9.584 1.900 0.651 0.631 0.714 0.571 N 1.429 Z: 8 6.453 1.884 0.162 0.700 0.857 0.714 CB 1.083 11 residues pruned to eliminate duplicates Z: 7 3.368 1.311 0.332 0.386 0.833 0.500 N 1.066 Z: 6 5.028 1.616 0.035 0.788 1.000 0.400 CB 1.043 Z: 10 9.135 1.743 0.401 0.546 1.000 0.556 CB 1.192 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 5.495 1.701 0.101 0.588 0.833 0.500 O 1.322 6 residues pruned to eliminate duplicates Z: 6 7.738 1.777 0.457 0.606 0.800 0.600 O 1.511 6 residues pruned to eliminate duplicates Z: 8 4.590 1.515 0.602 0.366 0.571 0.286 CB 1.444 Z: 6 4.866 1.568 0.412 0.433 0.800 0.400 CB 1.316 Z: 6 2.812 1.449 0.211 0.283 0.800 0.400 CB 1.145 Z: 6 3.765 1.487 0.097 0.486 1.000 0.000 CB 1.048 6 residues pruned to eliminate duplicates Z: 6 2.992 1.449 0.181 0.320 0.800 0.400 N 1.192 Z: 7 4.969 1.344 0.828 0.408 0.833 0.167 N 1.091 Z: 6 2.095 1.637 0.042 0.151 0.600 0.400 CB 1.407 Z: 7 4.402 1.529 0.365 0.371 0.833 0.500 CB 1.186 6 residues pruned to eliminate duplicates Z: 6 3.750 1.711 -0.211 0.447 1.000 0.600 CB 1.311 6 1.546 1.384 -0.288 0.578 0.800 0.200 CB 0.814 ? Z: 7 5.116 1.537 0.564 0.717 0.833 0.667 CB 0.857 Z: 6 8.310 1.559 0.653 0.846 1.000 1.000 O 1.072 7 residues pruned to eliminate duplicates Z: 7 8.166 1.497 0.499 0.870 1.000 1.000 O 1.085 6 residues pruned to eliminate duplicates Z: 6 3.044 1.854 0.145 0.171 0.600 0.200 CB 1.593 Z: 7 5.343 1.402 0.574 0.357 1.000 0.500 N 1.154 Z: 6 5.165 1.656 0.182 0.718 1.000 0.600 CB 0.968 6 residues pruned to eliminate duplicates Z: 7 4.590 1.771 0.244 0.436 0.833 0.333 CB 1.090 Z: 9 13.109 2.246 0.450 0.764 0.875 0.625 O 1.286 Z: 7 8.201 2.720 -0.135 0.647 0.833 0.667 CB 1.488 7 residues pruned to eliminate duplicates Z: 6 6.491 2.566 -0.136 0.442 0.800 0.400 O 1.738 6 residues pruned to eliminate duplicates Z: 6 11.930 2.755 0.097 0.700 0.800 0.200 O 1.838 6 residues pruned to eliminate duplicates Z: 7 6.001 2.532 -0.092 0.476 0.667 0.333 CB 1.637 Z: 9 16.807 2.318 0.286 0.856 1.000 0.750 CB 1.470 16 residues pruned to eliminate duplicates Z: 9 19.398 2.373 0.353 0.785 1.000 0.625 CB 1.662 9 residues pruned to eliminate duplicates Z: 7 8.388 2.212 0.530 0.670 0.667 0.167 CB 1.297 7 residues pruned to eliminate duplicates Z: 9 4.858 1.796 0.322 0.161 0.750 0.500 O 1.460 7 residues pruned to eliminate duplicates Z: 7 6.158 1.810 0.727 0.354 0.833 0.167 CB 1.131 7 residues pruned to eliminate duplicates Z: 6 9.310 1.911 0.710 0.373 1.000 0.600 O 1.461 9 residues pruned to eliminate duplicates Z: 6 3.081 1.305 0.468 0.303 0.800 0.800 O 1.120 Z: 6 3.277 1.623 0.320 0.391 0.600 0.600 CB 1.280 Z: 9 12.961 1.980 0.448 0.841 0.875 0.375 CB 1.362 Z: 8 13.099 2.041 0.381 0.840 0.857 0.286 O 1.529 8 residues pruned to eliminate duplicates Z: 7 13.845 2.266 0.268 0.825 0.833 0.167 CB 1.782 7 residues pruned to eliminate duplicates Z: 8 9.801 2.146 0.233 0.631 0.714 0.429 CB 1.734 8 residues pruned to eliminate duplicates Z: 8 12.794 1.866 0.587 0.689 1.000 0.286 CB 1.373 8 residues pruned to eliminate duplicates Z: 6 7.687 2.030 0.340 0.674 0.800 0.400 O 1.346 7 residues pruned to eliminate duplicates Z: 10 14.188 1.969 0.789 0.777 0.778 0.333 CB 1.352 9 residues pruned to eliminate duplicates Z: 10 14.709 2.120 0.336 0.828 0.889 0.556 CB 1.466 10 residues pruned to eliminate duplicates Z: 8 11.653 1.973 0.118 0.765 1.000 0.857 N 1.580 7 residues pruned to eliminate duplicates Z: 10 11.547 1.971 0.382 0.674 0.778 0.667 O 1.547 10 residues pruned to eliminate duplicates Z: 8 10.763 2.066 0.376 0.701 0.857 0.571 N 1.390 8 residues pruned to eliminate duplicates Z: 8 6.346 1.962 1.012 0.558 0.857 0.429 CB 0.670 9 residues pruned to eliminate duplicates Z: 11 10.913 1.762 0.485 0.723 1.000 0.600 CB 1.079 Z: 7 23.003 2.085 1.225 0.878 1.000 1.000 CB 1.469 Z: 6 25.174 2.235 0.981 0.862 1.000 1.000 CB 1.867 Z: 8 14.734 1.874 0.764 0.834 0.857 0.571 CB 1.473 14 residues pruned to eliminate duplicates Z: 7 13.247 2.070 0.733 0.787 0.833 0.667 CB 1.406 7 residues pruned to eliminate duplicates Z: 12 5.240 1.527 0.400 0.618 0.727 0.455 CB 0.909 9 residues pruned to eliminate duplicates Z: 8 4.317 1.665 0.305 0.687 0.857 0.286 CB 0.738 Z: 6 4.087 1.773 0.187 0.514 0.800 0.400 O 1.070 7 residues pruned to eliminate duplicates Z: 7 5.587 1.762 0.487 0.538 0.833 0.667 CB 1.006 16 residues pruned to eliminate duplicates Z: 6 4.941 1.731 0.320 0.705 0.800 0.800 CB 1.003 6 residues pruned to eliminate duplicates Z: 6 5.348 1.690 -0.086 0.688 1.000 0.000 CB 1.303 Z: 6 6.505 1.694 0.577 0.838 0.800 0.400 CB 1.018 5 residues pruned to eliminate duplicates Z: 6 3.168 1.803 -0.090 0.598 0.800 0.200 CB 0.983 4 residues pruned to eliminate duplicates Z: 8 4.018 1.264 0.213 0.516 1.000 0.286 O 0.975 Z: 9 12.618 1.770 0.444 0.798 1.000 0.750 O 1.345 9 residues pruned to eliminate duplicates Z: 9 8.966 2.056 0.261 0.696 0.750 0.250 CB 1.363 9 residues pruned to eliminate duplicates Z: 9 14.182 2.143 0.367 0.580 1.000 0.375 CB 1.585 9 residues pruned to eliminate duplicates Z: 8 12.222 2.130 0.712 0.644 0.714 0.571 CB 1.550 8 residues pruned to eliminate duplicates Z: 10 8.636 2.005 0.665 0.449 0.667 0.444 CB 1.363 10 residues pruned to eliminate duplicates Z: 9 9.236 2.019 0.757 0.617 0.750 0.500 CB 1.099 9 residues pruned to eliminate duplicates Z: 9 8.045 1.843 0.263 0.339 1.000 0.250 N 1.457 Z: 7 3.293 1.679 0.431 0.336 0.500 0.333 O 1.338 7 residues pruned to eliminate duplicates Z: 11 6.238 1.930 0.485 0.245 0.600 0.400 CB 1.541 9 residues pruned to eliminate duplicates Z: 8 5.517 1.628 0.483 0.639 0.857 0.429 O 0.884 6 residues pruned to eliminate duplicates Z: 7 6.194 1.715 0.166 0.801 1.000 0.833 O 0.972 8 residues pruned to eliminate duplicates Z: 8 8.666 1.709 0.455 0.782 1.000 0.857 CB 1.027 7 residues pruned to eliminate duplicates Z: 7 5.345 1.702 0.090 0.793 1.000 1.000 CB 0.909 7 residues pruned to eliminate duplicates 165 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 7 E: 9 F: 7 G: 8 H: 6 I: 6 J: 7 K: 7 L: 9 M: 8 N: 11 O: 7 P: 8 Q: 9 R: 10 S: 13 T: 15 CC for partial structure against native data = 9.82 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.580, Connect. = 0.649 for dens.mod. cycle 1 = 0.300, Contrast = 0.678, Connect. = 0.679 for dens.mod. cycle 2 = 0.300, Contrast = 0.691, Connect. = 0.705 for dens.mod. cycle 3 = 0.300, Contrast = 0.673, Connect. = 0.712 for dens.mod. cycle 4 = 0.300, Contrast = 0.661, Connect. = 0.718 for dens.mod. cycle 5 = 0.300, Contrast = 0.653, Connect. = 0.722 for dens.mod. cycle 6 = 0.300, Contrast = 0.648, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.642, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.638, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.634, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2016 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 508 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.218 2.172 0.128 0.367 0.667 0.333 N 1.791 B: 7 6.753 2.034 0.251 0.344 0.833 0.333 CB 1.541 C: 6 4.134 2.348 0.711 0.384 0.600 0.200 CB 0.868 D: 6 6.037 2.049 0.853 0.274 0.600 0.400 CB 1.531 E: 7 6.221 2.231 0.219 0.371 0.667 0.333 CB 1.608 7 residues pruned to eliminate duplicates F: 6 11.526 1.791 0.860 0.818 1.000 1.000 N 1.174 G: 6 2.775 2.225 0.615 0.100 0.400 0.200 CB 1.439 H: 8 5.383 1.803 0.384 0.348 0.857 0.714 N 1.123 I: 6 8.714 2.419 0.992 0.600 0.600 0.600 CB 1.226 J: 6 5.800 1.842 0.050 0.606 1.000 0.400 CB 1.213 K: 7 8.415 2.098 0.286 0.311 0.833 0.667 CB 1.883 L: 6 10.195 2.184 0.330 0.701 0.800 0.600 CB 1.634 M: 7 2.675 1.720 0.480 0.298 0.667 0.333 CB 0.807 N: 7 5.920 1.844 0.247 0.510 0.833 0.333 N 1.248 O: 7 4.926 2.120 0.879 0.586 0.500 0.500 CB 0.930 P: 9 6.013 1.726 0.200 0.390 0.750 0.500 CB 1.538 Q: 7 9.870 1.831 0.691 0.460 0.833 0.500 O 1.628 R: 9 2.812 1.750 0.128 0.183 0.625 0.625 CB 1.180 S: 6 3.224 2.036 0.639 0.145 0.400 0.000 CB 1.674 T: 7 3.818 1.527 0.184 0.248 0.833 0.333 N 1.384 U: 8 3.834 1.709 0.489 0.283 0.714 0.286 CB 1.019 7 residues pruned to eliminate duplicates 6 1.134 2.393 -0.341 0.100 0.400 0.200 CB 1.339 ? V: 6 3.153 1.709 0.461 0.272 0.600 0.400 CB 1.220 6 residues pruned to eliminate duplicates W: 11 5.753 1.715 0.498 0.264 0.800 0.300 CB 1.158 X: 6 9.737 1.849 0.363 0.616 1.000 0.600 CB 1.548 Y: 9 2.390 1.642 0.595 0.204 0.375 0.250 CB 1.221 Z: 7 3.990 1.637 0.493 0.339 0.667 0.333 N 1.192 Z: 6 6.681 1.861 0.436 0.456 0.800 0.400 O 1.463 Z: 6 7.164 1.855 0.444 0.850 1.000 0.600 CB 0.886 Z: 9 3.572 1.457 0.500 0.239 0.875 0.375 CB 0.893 Z: 7 4.507 1.238 0.586 0.622 0.833 0.667 CA 1.003 Z: 9 5.803 1.701 0.311 0.421 0.750 0.375 N 1.331 Z: 7 3.522 1.988 0.782 0.219 0.500 0.333 CB 1.129 Z: 7 4.628 1.474 0.285 0.604 0.833 0.667 O 1.085 Z: 6 4.421 1.933 -0.205 0.627 1.000 0.800 CB 1.141 Z: 9 4.660 1.560 0.732 0.371 0.625 0.375 N 1.120 Z: 10 12.585 1.954 0.520 0.837 0.889 0.444 CB 1.188 Z: 7 7.921 2.208 0.527 0.423 0.667 0.333 CB 1.557 Z: 9 6.254 1.273 0.625 0.637 1.000 0.625 N 0.940 Z: 10 3.277 1.549 0.306 0.186 0.667 0.111 O 1.181 Z: 6 8.124 1.732 0.909 0.648 1.000 0.600 CB 0.957 Z: 10 5.267 1.672 -0.006 0.419 0.778 0.444 CB 1.478 Z: 6 24.549 2.307 0.950 0.824 1.000 1.000 CB 1.844 Z: 11 4.380 1.603 0.278 0.269 0.700 0.400 CB 1.257 Z: 7 5.428 1.737 0.726 0.507 0.833 0.500 CB 0.881 6 residues pruned to eliminate duplicates Z: 6 3.456 1.516 0.633 0.271 0.600 0.200 N 1.349 7 1.629 1.528 0.261 0.209 0.500 0.333 CB 0.974 ? Z: 6 4.463 1.793 0.273 0.467 0.800 0.400 CB 1.129 Z: 8 4.616 1.756 0.107 0.284 0.857 0.714 CB 1.335 Z: 7 5.990 1.766 0.296 0.373 0.833 0.667 CB 1.468 Z: 8 5.186 1.655 0.369 0.751 0.714 0.714 CB 0.968 Z: 6 9.813 1.804 1.774 0.432 0.600 0.600 N 1.568 Z: 6 3.225 1.677 -0.321 0.445 1.000 0.600 O 1.340 Z: 8 3.375 1.318 0.438 0.307 0.857 0.429 N 0.973 Z: 7 4.853 1.832 -0.083 0.443 0.833 0.333 CB 1.499 Z: 6 3.597 1.656 0.422 0.368 0.600 0.600 O 1.312 Z: 9 3.946 1.451 0.619 0.333 0.750 0.250 CB 0.951 Z: 8 6.131 1.835 0.791 0.679 0.714 0.429 N 0.837 Z: 11 5.778 1.736 0.615 0.188 0.600 0.300 CB 1.579 Z: 10 4.311 1.816 0.437 0.160 0.556 0.222 CB 1.500 7 1.864 1.399 0.398 0.433 0.833 0.500 CB 0.501 ? Z: 8 4.910 1.548 0.515 0.294 0.857 0.571 CB 1.163 Z: 6 7.008 1.737 0.586 0.704 0.800 0.600 N 1.182 Z: 6 3.405 1.657 0.265 0.300 1.000 0.600 CB 0.909 4 residues pruned to eliminate duplicates Z: 7 6.739 1.526 0.517 0.674 0.833 0.333 CB 1.215 Z: 6 7.229 1.855 0.211 0.494 1.000 0.600 CB 1.449 Z: 8 2.412 1.292 0.352 0.338 0.714 0.571 CB 0.872 Z: 6 3.079 1.681 0.922 0.227 0.400 0.200 N 1.466 6 residues pruned to eliminate duplicates Z: 6 2.324 1.420 -0.070 0.340 0.800 0.600 CB 1.171 Z: 7 2.811 1.447 -0.283 0.720 0.833 0.500 O 1.088 Z: 6 4.684 1.966 1.071 0.342 0.600 0.600 CB 1.018 Z: 7 4.405 1.241 0.375 0.621 0.833 0.500 N 1.128 Z: 8 4.199 1.914 0.220 0.405 0.714 0.429 CB 1.051 Z: 8 7.289 1.637 0.444 0.549 1.000 0.429 O 1.111 Z: 7 2.217 1.394 0.459 0.294 0.667 0.500 O 0.840 Z: 6 2.315 1.217 0.234 0.508 1.000 0.600 CB 0.684 Z: 6 2.360 1.740 0.142 0.164 0.600 0.200 CB 1.333 Z: 6 2.116 1.420 0.150 0.298 0.800 0.600 CB 0.907 6 1.604 1.277 0.327 0.529 0.600 0.400 O 0.685 ? Z: 8 3.392 1.745 0.617 0.658 0.571 0.429 CB 0.687 Z: 9 6.018 1.704 0.660 0.241 0.750 0.500 CB 1.354 6 1.907 1.174 0.420 0.497 0.600 0.400 N 0.855 ? 7 1.695 1.268 0.192 0.193 1.000 0.667 CB 0.660 ? Z: 6 4.549 2.023 0.716 0.467 0.400 0.200 CB 1.515 Z: 8 4.224 1.589 0.309 0.363 0.714 0.429 O 1.245 7 residues pruned to eliminate duplicates Z: 6 2.007 1.265 0.128 0.417 1.000 0.400 CB 0.686 Z: 7 6.182 2.146 1.053 0.253 0.667 0.167 N 1.141 Z: 8 3.956 1.516 0.109 0.269 1.000 0.286 O 1.157 6 1.431 1.322 0.111 0.275 0.800 0.800 CB 0.703 ? Using tripeptides from previous cycle as seeds 7 1.738 1.670 0.426 0.376 0.333 0.333 O 1.021 ? Z: 6 2.424 1.392 0.075 0.481 0.800 0.200 CB 0.923 Z: 7 3.070 1.320 0.252 0.361 0.833 0.667 CB 1.057 Z: 7 7.133 1.704 0.241 0.720 1.000 0.500 CB 1.129 6 residues pruned to eliminate duplicates Z: 6 5.179 1.779 -0.016 0.673 0.800 0.200 CB 1.411 6 residues pruned to eliminate duplicates Z: 8 5.266 1.715 -0.125 0.487 1.000 0.571 CB 1.343 8 residues pruned to eliminate duplicates Z: 6 2.989 1.659 -0.199 0.529 1.000 0.800 CB 0.978 6 residues pruned to eliminate duplicates 7 1.691 1.526 0.103 0.181 0.500 0.167 O 1.204 ? 8 1.594 1.576 0.183 0.071 0.429 0.000 O 1.320 ? Z: 7 6.605 1.547 0.587 0.542 0.833 0.667 CB 1.265 Z: 8 7.556 1.427 0.750 0.773 0.857 0.571 O 1.048 7 residues pruned to eliminate duplicates Z: 8 3.026 1.348 0.268 0.529 0.571 0.571 O 1.137 8 residues pruned to eliminate duplicates Z: 6 2.051 1.679 0.000 0.288 0.600 0.400 CB 1.156 Z: 7 4.252 1.476 0.442 0.489 0.833 0.667 CB 0.990 6 residues pruned to eliminate duplicates Z: 11 12.557 1.921 0.982 0.581 1.000 0.500 CB 0.965 Z: 7 13.049 2.551 0.552 0.782 0.833 0.667 CB 1.259 7 residues pruned to eliminate duplicates Z: 9 14.336 2.216 0.452 0.813 1.000 0.500 CB 1.200 9 residues pruned to eliminate duplicates Z: 9 8.135 2.103 0.175 0.585 0.750 0.375 O 1.432 Z: 6 10.186 2.243 0.254 0.848 1.000 0.600 CB 1.202 6 residues pruned to eliminate duplicates Z: 6 10.647 2.246 0.637 0.834 1.000 0.600 CB 0.971 9 residues pruned to eliminate duplicates Z: 8 8.847 2.051 0.288 0.809 0.857 0.571 CB 1.128 6 residues pruned to eliminate duplicates Z: 8 11.970 2.001 0.472 0.866 0.857 0.571 CB 1.312 7 residues pruned to eliminate duplicates Z: 8 12.485 1.972 0.529 0.870 0.857 0.571 CB 1.333 8 residues pruned to eliminate duplicates Z: 8 11.894 1.980 0.514 0.882 0.857 0.571 CB 1.266 8 residues pruned to eliminate duplicates Z: 6 7.121 1.871 0.568 0.774 0.800 0.400 CB 1.065 6 residues pruned to eliminate duplicates Z: 8 8.470 1.949 0.704 0.807 0.714 0.429 CB 1.032 8 residues pruned to eliminate duplicates Z: 10 10.506 2.047 0.555 0.551 0.778 0.444 CB 1.346 10 residues pruned to eliminate duplicates Z: 12 7.080 1.976 0.327 0.528 0.727 0.364 CB 1.090 9 residues pruned to eliminate duplicates Z: 10 10.566 2.091 0.483 0.711 0.778 0.444 CB 1.206 12 residues pruned to eliminate duplicates Z: 8 14.166 2.104 0.968 0.805 0.857 0.857 CB 1.156 8 residues pruned to eliminate duplicates Z: 7 7.038 2.164 0.333 0.532 0.667 0.333 CB 1.449 7 residues pruned to eliminate duplicates Z: 8 7.829 2.175 0.293 0.583 0.714 0.571 CB 1.360 8 residues pruned to eliminate duplicates Z: 9 7.329 2.194 0.186 0.578 0.750 0.375 CB 1.231 Z: 11 7.102 1.850 0.248 0.700 0.700 0.500 O 1.158 Z: 6 14.475 2.411 0.666 0.607 0.800 0.600 CB 1.821 Z: 7 24.004 2.267 1.036 0.782 1.000 1.000 CB 1.657 Z: 7 26.790 2.047 1.545 0.852 1.000 0.833 CB 1.553 19 residues pruned to eliminate duplicates Z: 6 27.940 2.480 0.759 0.856 1.000 1.000 CB 2.112 6 residues pruned to eliminate duplicates Z: 7 14.392 2.240 0.876 0.704 0.833 0.667 CB 1.393 7 residues pruned to eliminate duplicates Z: 6 3.262 1.940 0.002 0.338 0.600 0.400 CB 1.491 Z: 8 4.585 1.751 -0.122 0.607 0.857 0.571 CB 1.187 6 residues pruned to eliminate duplicates Z: 8 5.437 1.706 0.066 0.521 0.857 0.429 CB 1.290 8 residues pruned to eliminate duplicates Z: 6 2.528 1.755 0.500 0.537 0.600 0.400 CB 0.690 6 residues pruned to eliminate duplicates Z: 7 5.014 1.689 0.026 0.484 0.833 0.167 N 1.440 Z: 7 2.569 1.528 0.644 0.672 0.333 0.167 O 1.068 7 residues pruned to eliminate duplicates Z: 7 4.507 1.678 0.395 0.433 0.667 0.000 CB 1.263 Z: 8 5.209 1.434 0.778 0.604 0.714 0.429 O 0.979 Z: 6 6.325 2.082 0.004 0.621 0.800 0.800 O 1.508 Z: 6 6.412 1.873 0.364 0.615 0.800 0.800 O 1.258 13 residues pruned to eliminate duplicates Z: 8 14.577 1.951 0.189 0.851 1.000 0.571 CB 1.758 6 residues pruned to eliminate duplicates Z: 7 13.772 2.010 0.607 0.854 1.000 0.833 CB 1.286 9 residues pruned to eliminate duplicates Z: 8 12.664 1.993 0.446 0.747 0.857 0.429 CB 1.555 7 residues pruned to eliminate duplicates Z: 9 8.928 1.946 0.177 0.725 1.000 0.500 CB 1.125 9 residues pruned to eliminate duplicates Z: 6 7.425 1.998 0.990 0.498 0.600 0.200 N 1.394 6 residues pruned to eliminate duplicates Z: 9 6.482 2.055 0.009 0.464 0.750 0.500 CB 1.529 9 residues pruned to eliminate duplicates Z: 8 5.041 1.971 -0.177 0.395 1.000 0.571 CB 1.313 6 residues pruned to eliminate duplicates Z: 6 6.107 1.831 0.451 0.385 0.800 0.400 N 1.452 6 residues pruned to eliminate duplicates Z: 8 5.607 2.038 0.387 0.227 0.571 0.429 CB 1.804 8 residues pruned to eliminate duplicates Z: 10 9.277 1.968 0.321 0.400 0.778 0.556 CB 1.699 10 residues pruned to eliminate duplicates Z: 12 4.184 1.780 0.277 0.351 0.545 0.091 CB 1.195 Z: 7 7.382 1.700 0.078 0.799 1.000 0.833 O 1.265 6 residues pruned to eliminate duplicates Z: 7 2.793 1.397 0.030 0.770 1.000 0.500 O 0.625 7 residues pruned to eliminate duplicates Z: 11 8.806 1.830 0.160 0.556 0.900 0.500 CB 1.380 21 residues pruned to eliminate duplicates Z: 6 3.893 1.617 0.707 0.800 1.000 0.800 CB 0.485 Z: 6 2.601 1.375 0.489 0.479 0.600 0.400 CB 0.968 Z: 6 2.919 1.227 0.404 0.568 0.800 0.200 CB 0.887 146 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 9 D: 7 E: 6 F: 6 G: 7 H: 7 I: 8 J: 11 K: 9 L: 11 M: 7 N: 8 O: 8 P: 8 Q: 12 R: 7 CC for partial structure against native data = 9.84 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.593, Connect. = 0.651 for dens.mod. cycle 1 = 0.300, Contrast = 0.694, Connect. = 0.676 for dens.mod. cycle 2 = 0.300, Contrast = 0.705, Connect. = 0.702 for dens.mod. cycle 3 = 0.300, Contrast = 0.687, Connect. = 0.710 for dens.mod. cycle 4 = 0.300, Contrast = 0.674, Connect. = 0.717 for dens.mod. cycle 5 = 0.300, Contrast = 0.665, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.657, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.651, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.647, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.644, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1998 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 508 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.964 2.470 -0.014 0.878 1.000 1.000 CB 1.061 B: 8 5.863 2.305 0.329 0.543 0.857 0.571 CB 0.810 C: 7 6.984 1.979 0.879 0.397 0.667 0.500 N 1.283 D: 7 5.580 2.225 0.765 0.504 0.500 0.333 O 1.155 7 residues pruned to eliminate duplicates E: 6 7.358 1.780 1.271 0.440 0.800 0.800 CB 1.083 F: 6 3.898 1.863 0.490 0.283 0.800 0.400 CB 1.002 G: 7 3.470 2.445 0.349 0.260 0.500 0.333 CB 1.130 H: 7 8.129 1.934 0.195 0.447 1.000 0.500 CB 1.516 I: 9 10.074 2.134 0.557 0.400 0.750 0.500 CB 1.588 8 residues pruned to eliminate duplicates J: 7 4.774 1.727 1.132 0.197 0.667 0.333 CB 1.140 K: 16 10.982 2.074 0.621 0.255 0.733 0.400 CB 1.523 8 residues pruned to eliminate duplicates L: 6 3.773 1.787 0.336 0.392 0.600 0.600 O 1.321 M: 6 2.906 1.927 -0.364 0.288 1.000 0.600 CB 1.345 N: 9 12.792 1.779 0.516 0.788 0.875 0.875 CB 1.487 O: 7 6.566 1.920 0.038 0.570 0.833 0.667 CB 1.509 P: 6 5.938 1.806 0.319 0.586 0.800 0.400 N 1.283 Q: 8 3.437 1.660 0.119 0.587 0.714 0.429 CB 0.901 R: 10 4.743 1.590 0.331 0.319 0.667 0.333 N 1.368 S: 12 2.530 1.504 0.484 0.112 0.545 0.273 N 1.023 T: 6 4.861 1.875 -0.147 0.472 1.000 0.400 CB 1.399 U: 6 5.632 1.854 0.413 0.297 0.800 0.600 O 1.508 V: 7 6.457 1.889 -0.030 0.397 1.000 0.500 CB 1.604 W: 9 6.310 1.187 0.740 0.765 0.875 0.875 O 0.976 X: 10 3.792 1.913 0.347 0.240 0.556 0.222 CB 1.194 Y: 10 2.625 1.681 -0.149 0.309 0.667 0.556 CB 1.134 Z: 6 3.614 1.500 0.822 0.373 0.600 0.600 CB 1.130 Z: 7 2.336 1.483 0.060 0.310 0.667 0.500 CB 1.124 Z: 6 5.006 1.941 0.609 0.341 0.600 0.200 N 1.421 Z: 6 2.188 1.702 0.138 0.333 0.600 0.400 CB 1.011 Z: 7 8.231 1.758 0.314 0.791 1.000 0.667 CB 1.126 Z: 7 6.775 1.930 0.315 0.454 0.833 0.333 CB 1.370 Z: 6 3.550 1.713 0.626 0.387 0.400 0.400 N 1.607 Z: 6 10.420 1.674 0.625 0.824 1.000 0.800 CB 1.294 Z: 9 4.269 1.655 0.653 0.225 0.625 0.500 CB 1.217 Z: 7 2.958 1.552 0.024 0.262 0.833 0.500 CB 1.196 Z: 6 3.832 1.872 -0.061 0.473 0.800 0.400 CB 1.252 5 residues pruned to eliminate duplicates Z: 6 5.297 1.651 0.351 0.792 1.000 0.800 CB 0.822 6 residues pruned to eliminate duplicates Z: 10 3.810 1.568 0.427 0.277 0.778 0.333 CB 0.939 9 residues pruned to eliminate duplicates Z: 8 4.799 1.512 0.213 0.338 0.857 0.571 N 1.377 6 1.451 1.432 -0.095 0.100 0.800 0.400 CB 1.042 ? Z: 10 4.130 1.674 0.242 0.441 0.556 0.333 CB 1.267 Z: 6 2.151 1.871 0.611 0.323 0.400 0.200 O 0.970 Z: 6 4.805 1.592 0.250 0.496 0.800 0.600 O 1.355 Z: 13 3.254 1.552 0.511 0.132 0.667 0.250 CB 0.950 Z: 8 2.330 1.667 0.159 0.262 0.429 0.143 N 1.395 10 residues pruned to eliminate duplicates Z: 6 5.150 1.376 0.917 0.618 0.800 0.600 CB 0.976 Z: 6 3.966 1.655 0.689 0.679 0.800 0.400 CB 0.673 Z: 9 3.262 1.807 0.475 0.148 0.500 0.250 CB 1.335 Z: 9 6.101 1.727 0.223 0.569 0.875 0.375 N 1.092 Z: 6 2.632 1.469 0.063 0.297 0.800 0.600 N 1.181 Z: 9 9.435 2.299 0.318 0.702 0.875 0.625 CB 1.046 Z: 6 2.815 1.665 0.080 0.472 0.600 0.400 O 1.201 Z: 8 2.988 1.559 0.298 0.213 0.571 0.286 CB 1.369 Z: 6 4.651 1.349 1.109 0.525 0.600 0.400 N 1.189 Z: 8 8.048 2.472 0.913 0.159 0.571 0.286 N 1.708 Z: 6 2.249 1.411 0.375 0.276 0.600 0.200 O 1.113 6 1.802 1.533 -0.294 0.269 0.800 0.400 CB 1.210 ? Z: 6 2.464 1.326 0.312 0.445 0.600 0.400 CB 1.116 Z: 7 2.980 1.393 0.281 0.417 0.667 0.500 CB 1.115 Z: 7 2.874 1.387 0.306 0.518 0.667 0.500 CB 0.955 Z: 6 2.101 1.376 0.794 0.217 0.600 0.200 CB 0.886 Z: 9 2.357 1.249 0.250 0.341 0.750 0.375 CB 0.846 Z: 8 3.143 1.335 0.436 0.211 0.857 0.286 CB 1.017 Z: 7 3.331 2.155 0.653 0.101 0.500 0.167 N 1.271 Z: 10 7.105 1.839 0.581 0.414 0.667 0.333 O 1.336 Z: 7 7.814 2.095 0.767 0.308 0.667 0.167 CB 1.599 Z: 8 2.653 1.349 0.269 0.446 0.714 0.429 CB 0.866 Z: 8 2.197 1.418 -0.117 0.261 0.857 0.429 CB 1.018 Z: 6 4.674 1.717 1.097 0.286 0.600 0.200 CB 1.232 Z: 6 3.078 1.334 0.391 0.376 0.800 0.600 N 1.059 Z: 7 10.366 1.944 0.735 0.575 1.000 0.500 N 1.167 Z: 6 2.768 1.530 0.416 0.237 0.600 0.400 N 1.292 Z: 6 2.732 1.339 0.020 0.427 1.000 0.600 CB 0.965 Z: 10 5.082 1.505 0.603 0.368 0.667 0.222 CB 1.214 Z: 6 3.921 1.451 0.527 0.401 0.800 0.800 CB 1.098 Using tripeptides from previous cycle as seeds Z: 6 2.477 1.698 0.169 0.141 0.800 0.600 CB 1.089 Z: 10 4.211 1.835 0.345 0.315 0.778 0.444 CB 0.897 12 residues pruned to eliminate duplicates 6 1.351 1.658 0.227 0.100 0.400 0.200 CB 1.237 ? Z: 7 4.928 1.340 0.622 0.362 1.000 0.667 CB 1.074 Z: 6 2.859 1.081 0.646 0.262 1.000 0.400 O 0.943 6 residues pruned to eliminate duplicates Z: 9 2.409 1.581 0.060 0.171 0.625 0.375 CB 1.212 9 residues pruned to eliminate duplicates Z: 8 2.137 1.673 0.373 0.189 0.429 0.000 CB 1.191 8 residues pruned to eliminate duplicates Z: 6 2.226 1.425 0.643 0.461 0.600 0.200 CB 0.737 Z: 6 3.107 1.667 0.344 0.152 0.800 0.200 O 1.188 Z: 6 3.843 1.583 0.986 0.373 0.600 0.200 O 1.044 5 residues pruned to eliminate duplicates Z: 6 4.819 1.137 0.471 0.757 1.000 0.600 N 1.025 Z: 6 7.602 1.432 0.648 0.824 1.000 0.800 N 1.088 Z: 7 6.009 1.559 0.014 0.779 1.000 0.833 O 1.213 Z: 7 6.515 1.457 0.838 0.751 0.833 0.500 O 0.953 7 residues pruned to eliminate duplicates Z: 7 8.546 2.657 0.182 0.511 0.500 0.333 CB 2.197 Z: 9 18.365 2.436 0.517 0.664 0.875 0.500 CB 1.726 Z: 8 5.914 2.453 -0.087 0.617 0.857 0.571 CB 1.043 Z: 8 8.784 2.503 -0.089 0.478 0.857 0.286 O 1.736 Z: 11 18.986 2.254 0.856 0.650 0.900 0.400 CB 1.387 8 residues pruned to eliminate duplicates Z: 11 13.598 2.169 0.524 0.625 0.900 0.500 CB 1.285 11 residues pruned to eliminate duplicates Z: 9 8.738 1.979 0.615 0.314 0.750 0.250 CB 1.583 Z: 7 9.217 2.091 0.613 0.808 0.667 0.500 CB 1.279 Z: 7 5.995 1.990 0.604 0.711 0.500 0.167 CB 1.266 7 residues pruned to eliminate duplicates Z: 9 9.567 1.951 0.412 0.531 0.750 0.125 O 1.587 7 residues pruned to eliminate duplicates Z: 8 16.230 1.990 0.802 0.813 1.000 0.286 CB 1.303 9 residues pruned to eliminate duplicates Z: 8 6.501 1.876 0.066 0.527 0.857 0.714 CB 1.396 8 residues pruned to eliminate duplicates Z: 8 12.402 1.976 0.608 0.709 0.857 0.286 CB 1.424 8 residues pruned to eliminate duplicates Z: 9 5.206 1.903 0.274 0.564 0.625 0.500 CB 1.142 Z: 9 12.490 1.952 0.548 0.892 1.000 0.875 CB 1.049 8 residues pruned to eliminate duplicates Z: 6 4.605 2.136 -0.060 0.646 0.800 0.400 CB 1.118 6 residues pruned to eliminate duplicates Z: 6 5.842 2.281 0.571 0.482 0.600 0.400 CB 1.238 Z: 9 16.762 1.910 0.720 0.740 1.000 0.500 CB 1.454 25 residues pruned to eliminate duplicates Z: 12 11.753 1.764 0.604 0.802 0.818 0.727 CB 1.176 12 residues pruned to eliminate duplicates Z: 12 6.521 1.539 1.019 0.328 0.545 0.182 C 1.402 6 residues pruned to eliminate duplicates Z: 8 7.636 1.779 0.233 0.798 0.714 0.571 CB 1.419 8 residues pruned to eliminate duplicates Z: 7 6.302 1.980 0.304 0.705 0.667 0.333 CB 1.240 7 residues pruned to eliminate duplicates Z: 6 9.422 2.393 0.548 0.387 0.800 0.600 CB 1.603 Z: 8 8.310 2.161 0.818 0.203 0.714 0.429 CB 1.592 Z: 6 4.690 1.754 0.080 0.710 0.800 0.600 CB 1.144 8 residues pruned to eliminate duplicates Z: 7 6.021 1.889 0.164 0.600 0.833 0.333 CB 1.220 7 residues pruned to eliminate duplicates Z: 6 4.264 1.509 0.457 0.314 0.800 0.400 N 1.332 6 1.516 1.799 -0.256 0.614 0.800 0.000 CB 0.568 ? Z: 8 7.176 1.409 0.795 0.637 0.857 0.571 CB 1.100 Z: 9 12.296 1.737 0.504 0.833 1.000 0.625 CB 1.249 Z: 6 10.202 2.180 0.659 0.727 0.600 0.400 O 1.714 7 residues pruned to eliminate duplicates Z: 7 15.765 2.038 0.596 0.850 1.000 0.500 N 1.466 6 residues pruned to eliminate duplicates Z: 6 5.520 1.916 -0.087 0.862 0.800 0.400 CB 1.295 6 residues pruned to eliminate duplicates Z: 6 2.473 1.719 1.027 0.215 0.400 0.200 CB 1.109 6 residues pruned to eliminate duplicates Z: 8 6.318 1.918 -0.155 0.522 1.000 0.714 CB 1.441 Z: 7 8.847 1.695 0.486 0.774 1.000 0.833 CB 1.125 8 residues pruned to eliminate duplicates Z: 8 4.019 1.740 0.126 0.370 0.714 0.286 CB 1.247 8 residues pruned to eliminate duplicates Z: 8 4.041 1.704 0.591 0.388 0.571 0.286 CB 1.110 Z: 7 3.429 1.416 0.264 0.543 0.833 0.667 O 0.900 6 residues pruned to eliminate duplicates 6 1.259 1.501 0.253 0.377 0.600 0.400 CB 0.569 ? Z: 6 4.892 1.499 0.894 0.485 0.600 0.200 O 1.305 5 residues pruned to eliminate duplicates Z: 8 4.809 1.244 0.465 0.600 0.857 0.429 O 1.058 8 residues pruned to eliminate duplicates Z: 11 5.615 1.256 0.521 0.561 0.800 0.500 N 1.095 11 residues pruned to eliminate duplicates Z: 10 6.050 1.261 0.413 0.553 1.000 0.667 N 1.075 154 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 8 D: 6 E: 7 F: 8 G: 8 H: 8 I: 10 J: 7 K: 6 L: 6 M: 7 N: 11 O: 8 P: 6 Q: 7 R: 8 S: 9 T: 10 CC for partial structure against native data = 10.60 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.507, Connect. = 0.653 for dens.mod. cycle 1 = 0.300, Contrast = 0.595, Connect. = 0.678 for dens.mod. cycle 2 = 0.300, Contrast = 0.627, Connect. = 0.706 for dens.mod. cycle 3 = 0.300, Contrast = 0.622, Connect. = 0.715 for dens.mod. cycle 4 = 0.300, Contrast = 0.619, Connect. = 0.721 for dens.mod. cycle 5 = 0.300, Contrast = 0.618, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.617, Connect. = 0.728 for dens.mod. cycle 7 = 0.300, Contrast = 0.616, Connect. = 0.731 for dens.mod. cycle 8 = 0.300, Contrast = 0.616, Connect. = 0.734 for dens.mod. cycle 9 = 0.300, Contrast = 0.616, Connect. = 0.735 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1985 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 502 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 6.275 2.303 -0.028 0.489 0.750 0.375 CB 1.337 B: 10 10.417 2.260 0.674 0.596 0.778 0.556 CB 1.077 9 residues pruned to eliminate duplicates C: 9 18.185 2.336 0.591 0.801 1.000 1.000 CB 1.330 10 residues pruned to eliminate duplicates D: 6 13.784 2.250 0.657 0.736 0.800 0.800 CB 1.672 E: 7 10.091 2.235 0.382 0.764 0.833 0.500 CB 1.266 F: 10 16.935 1.963 0.383 0.757 1.000 0.667 O 1.655 G: 10 12.790 1.800 0.359 0.765 1.000 0.778 O 1.378 9 residues pruned to eliminate duplicates H: 6 3.859 1.592 0.197 0.709 0.800 0.800 O 0.936 I: 9 7.184 1.921 -0.041 0.295 1.000 0.500 CB 1.736 J: 6 10.080 2.067 0.145 0.598 1.000 0.600 CB 1.734 K: 6 4.768 1.805 0.038 0.474 0.800 0.400 CB 1.461 6 residues pruned to eliminate duplicates L: 7 6.220 2.119 0.059 0.313 0.833 0.333 CB 1.670 M: 7 4.516 1.657 0.356 0.218 0.833 0.333 N 1.371 N: 8 4.472 1.889 0.725 0.213 0.571 0.429 CB 1.273 O: 7 3.899 1.946 0.366 0.217 0.500 0.500 N 1.671 P: 8 7.047 1.766 0.566 0.520 0.714 0.714 CB 1.322 8 residues pruned to eliminate duplicates Q: 7 6.977 1.987 0.101 0.579 0.833 0.500 CB 1.448 R: 7 4.786 1.956 0.203 0.297 0.667 0.667 CB 1.563 S: 8 5.589 1.808 0.123 0.774 1.000 0.714 CB 0.817 T: 7 12.050 2.156 0.397 0.796 0.833 0.500 CB 1.512 U: 7 3.104 1.760 0.130 0.234 0.667 0.667 CB 1.302 5 residues pruned to eliminate duplicates V: 6 3.061 1.619 0.590 0.857 1.000 0.800 CB 0.392 W: 7 7.840 1.832 0.802 0.390 0.833 0.500 CB 1.307 X: 6 4.038 1.895 0.080 0.728 0.600 0.400 O 1.198 Y: 9 4.617 1.731 0.222 0.235 0.625 0.375 CB 1.678 Z: 8 4.862 1.996 -0.112 0.304 0.857 0.571 CB 1.505 8 residues pruned to eliminate duplicates Z: 7 2.837 1.900 -0.011 0.701 0.833 0.833 CB 0.616 Z: 7 4.670 1.692 0.292 0.721 0.833 0.667 CB 0.858 Z: 6 2.459 1.914 0.099 0.405 0.400 0.400 CB 1.444 Z: 6 4.885 1.684 0.498 0.692 0.600 0.400 CB 1.211 Z: 8 5.639 1.934 -0.096 0.401 0.857 0.714 O 1.578 7 residues pruned to eliminate duplicates Z: 7 7.470 1.644 0.263 0.738 1.000 0.667 CB 1.187 Z: 6 4.226 1.928 0.443 0.157 0.600 0.600 N 1.724 7 residues pruned to eliminate duplicates Z: 7 6.039 1.893 0.530 0.332 0.833 0.667 N 1.227 Z: 7 5.968 1.820 -0.069 0.523 1.000 0.500 CB 1.405 4 residues pruned to eliminate duplicates Z: 6 3.009 1.902 0.367 0.244 0.400 0.400 N 1.739 Z: 6 3.408 1.883 0.369 0.423 0.400 0.400 N 1.602 Z: 6 3.027 1.953 0.417 0.189 0.600 0.400 CB 1.183 Z: 8 4.113 1.682 0.322 0.313 0.714 0.571 CB 1.204 Z: 6 4.253 1.802 0.773 0.234 0.600 0.200 CB 1.352 Z: 7 2.250 1.689 0.780 0.083 0.500 0.167 CB 1.048 Z: 6 4.384 1.817 -0.063 0.468 0.800 0.200 CB 1.488 Z: 10 9.369 1.849 0.431 0.805 0.889 0.667 CB 1.017 9 residues pruned to eliminate duplicates Z: 6 2.050 1.400 0.514 0.297 0.600 0.400 CB 0.904 Z: 11 4.058 1.791 0.100 0.307 0.800 0.400 CB 1.009 Z: 9 5.118 1.801 0.165 0.293 0.750 0.375 CB 1.450 Z: 8 4.990 1.700 0.475 0.429 0.571 0.571 CB 1.416 Z: 9 2.732 1.754 -0.061 0.180 0.625 0.250 CB 1.379 9 residues pruned to eliminate duplicates Z: 6 3.739 1.337 0.705 0.505 0.800 0.400 CB 0.913 Z: 9 5.055 1.749 0.473 0.317 0.750 0.500 CB 1.133 9 residues pruned to eliminate duplicates Z: 8 4.635 1.719 -0.066 0.438 0.857 0.429 CB 1.358 7 residues pruned to eliminate duplicates Z: 6 2.743 1.914 0.244 0.397 0.600 0.400 CB 0.957 Z: 7 8.174 1.851 0.741 0.607 0.667 0.333 CB 1.403 9 1.769 1.754 -0.214 0.249 0.500 0.375 CB 1.212 ? Z: 7 5.620 1.799 0.582 0.230 0.833 0.500 N 1.325 Z: 9 13.195 1.808 0.695 0.830 1.000 0.625 CB 1.144 8 residues pruned to eliminate duplicates Z: 9 5.020 1.571 0.313 0.351 0.750 0.375 N 1.348 Z: 7 5.185 1.651 0.163 0.333 1.000 0.333 CB 1.324 Z: 8 2.411 1.503 0.867 0.426 0.714 0.429 CB 0.491 Z: 6 2.138 1.502 0.404 0.264 0.600 0.400 CB 0.988 Z: 6 2.382 1.282 0.358 0.290 0.800 0.600 N 0.968 Z: 9 11.703 2.038 0.812 0.817 1.000 0.750 CB 0.851 7 residues pruned to eliminate duplicates Z: 9 3.599 1.593 0.330 0.323 0.625 0.500 N 1.168 Z: 7 6.147 1.630 0.728 0.357 0.833 0.500 CB 1.247 7 residues pruned to eliminate duplicates Z: 8 3.921 1.674 0.084 0.309 0.857 0.429 O 1.178 7 1.910 1.350 0.653 0.239 0.500 0.333 CB 0.946 ? Z: 8 4.794 1.678 0.133 0.261 0.857 0.286 O 1.460 Z: 10 5.101 1.649 0.463 0.368 0.889 0.556 CB 0.913 7 residues pruned to eliminate duplicates Z: 9 8.803 1.877 0.232 0.649 1.000 0.375 CB 1.171 Z: 7 5.135 1.667 -0.003 0.571 0.833 0.833 O 1.413 6 residues pruned to eliminate duplicates 6 1.559 2.121 0.291 0.100 0.400 0.200 CB 1.060 ? Z: 6 2.603 1.460 -0.087 0.424 0.800 0.600 O 1.182 Z: 8 5.607 1.780 0.399 0.271 0.857 0.286 CB 1.287 Z: 6 3.130 1.424 0.243 0.279 0.800 0.400 CB 1.269 Z: 6 4.559 2.042 0.134 0.650 0.800 0.600 CB 0.957 Z: 6 3.444 1.760 0.613 0.144 0.600 0.400 CB 1.404 Z: 9 7.003 1.790 -0.082 0.778 0.875 0.625 CB 1.347 9 residues pruned to eliminate duplicates Z: 7 5.364 1.572 0.559 0.434 0.833 0.500 CB 1.148 7 residues pruned to eliminate duplicates Z: 7 2.971 1.733 -0.110 0.351 0.667 0.333 O 1.387 Using tripeptides from previous cycle as seeds Z: 6 8.706 2.113 0.228 0.631 0.800 0.800 CB 1.658 5 residues pruned to eliminate duplicates Z: 7 12.722 2.101 0.477 0.757 0.833 0.667 CB 1.598 8 residues pruned to eliminate duplicates Z: 10 8.356 1.899 0.324 0.641 0.778 0.556 CB 1.248 7 residues pruned to eliminate duplicates Z: 7 11.365 2.055 0.469 0.758 0.833 0.667 CB 1.466 7 residues pruned to eliminate duplicates Z: 8 12.917 1.919 0.348 0.789 1.000 0.714 CB 1.464 8 residues pruned to eliminate duplicates Z: 8 8.464 1.823 0.408 0.510 0.857 0.429 O 1.440 Z: 6 4.905 2.184 0.123 0.332 0.600 0.400 N 1.791 6 residues pruned to eliminate duplicates Z: 6 5.904 2.235 0.232 0.399 0.600 0.200 O 1.777 6 residues pruned to eliminate duplicates Z: 7 7.939 2.095 0.163 0.504 0.833 0.333 O 1.589 7 residues pruned to eliminate duplicates Z: 6 4.011 1.895 0.102 0.410 0.600 0.400 O 1.572 Z: 6 5.016 1.604 0.549 0.627 0.800 0.600 CB 1.001 Z: 7 5.437 1.582 0.563 0.554 0.667 0.333 O 1.277 6 residues pruned to eliminate duplicates Z: 7 2.898 1.478 0.069 0.310 0.833 0.667 N 1.109 Z: 6 2.554 1.568 0.811 0.175 0.600 0.600 N 0.993 Z: 6 2.282 1.692 0.231 0.196 0.600 0.200 CB 1.173 4 residues pruned to eliminate duplicates 6 1.529 1.400 -0.068 0.127 0.800 0.000 O 1.045 ? 6 1.255 1.349 -0.334 0.264 0.800 0.600 CB 1.022 ? Z: 6 2.812 1.549 0.149 0.428 0.800 0.600 CB 0.952 Z: 6 2.395 1.168 0.722 0.254 0.800 0.400 CB 0.883 6 residues pruned to eliminate duplicates Z: 7 5.113 1.900 -0.050 0.428 0.833 0.167 CB 1.496 5 residues pruned to eliminate duplicates Z: 6 4.989 1.499 0.622 0.563 0.800 0.600 O 1.079 6 residues pruned to eliminate duplicates Z: 9 4.103 1.772 0.082 0.174 0.750 0.250 CB 1.497 9 residues pruned to eliminate duplicates Z: 6 2.388 2.146 0.008 0.260 0.400 0.000 CB 1.623 6 residues pruned to eliminate duplicates Z: 13 5.630 1.735 0.176 0.307 0.750 0.167 CB 1.316 10 residues pruned to eliminate duplicates Z: 7 3.777 1.314 0.616 0.404 0.833 0.500 CB 0.964 7 residues pruned to eliminate duplicates Z: 8 6.361 1.652 0.709 0.241 0.857 0.286 O 1.341 Z: 6 3.516 1.670 0.734 0.216 0.600 0.200 O 1.265 6 residues pruned to eliminate duplicates Z: 7 7.422 1.608 0.580 0.612 0.833 0.667 N 1.288 Z: 6 8.309 1.674 0.501 0.744 0.800 0.800 O 1.485 6 residues pruned to eliminate duplicates Z: 8 6.907 1.590 0.224 0.681 0.857 0.429 N 1.326 8 residues pruned to eliminate duplicates Z: 8 10.179 1.675 0.305 0.808 1.000 0.857 CB 1.345 Z: 6 12.328 1.864 0.428 0.850 1.000 0.600 N 1.535 6 residues pruned to eliminate duplicates Z: 7 12.945 1.758 0.569 0.838 1.000 0.667 O 1.432 8 residues pruned to eliminate duplicates Z: 7 10.820 1.678 0.493 0.841 1.000 0.667 O 1.316 7 residues pruned to eliminate duplicates Z: 6 9.472 1.963 0.272 0.681 1.000 0.400 CB 1.436 Z: 7 8.878 1.886 0.067 0.802 1.000 0.667 O 1.383 7 residues pruned to eliminate duplicates Z: 8 6.506 1.887 -0.015 0.673 0.857 0.571 CB 1.316 8 residues pruned to eliminate duplicates Z: 6 7.745 1.757 0.253 0.759 1.000 0.600 N 1.249 5 residues pruned to eliminate duplicates Z: 9 8.378 1.749 0.481 0.677 0.875 0.500 CB 1.110 8 residues pruned to eliminate duplicates Z: 7 9.731 2.380 0.104 0.689 1.000 0.333 CB 1.272 7 residues pruned to eliminate duplicates Z: 10 12.724 2.258 0.393 0.391 0.889 0.556 N 1.702 Z: 9 15.267 2.432 0.306 0.564 0.875 0.625 CB 1.826 17 residues pruned to eliminate duplicates Z: 8 9.232 2.350 -0.062 0.640 0.857 0.571 CB 1.621 8 residues pruned to eliminate duplicates Z: 14 15.764 2.114 0.662 0.394 0.769 0.385 CB 1.811 13 residues pruned to eliminate duplicates Z: 11 18.482 2.250 0.853 0.620 0.900 0.300 CB 1.390 11 residues pruned to eliminate duplicates Z: 11 11.500 2.077 0.982 0.227 0.700 0.400 N 1.734 11 residues pruned to eliminate duplicates Z: 12 13.479 2.219 0.839 0.385 0.727 0.455 CB 1.547 12 residues pruned to eliminate duplicates Z: 7 5.550 2.366 1.140 0.280 0.333 0.167 CB 1.720 Z: 9 11.661 2.096 0.540 0.687 0.875 0.375 CB 1.230 15 residues pruned to eliminate duplicates Z: 8 17.133 2.166 0.467 0.868 1.000 0.857 CB 1.490 8 residues pruned to eliminate duplicates Z: 8 13.140 2.193 0.554 0.828 0.857 0.571 CB 1.280 8 residues pruned to eliminate duplicates Z: 8 15.831 2.240 0.405 0.841 1.000 0.571 CB 1.417 8 residues pruned to eliminate duplicates Z: 9 13.264 2.170 0.398 0.702 0.875 0.375 CB 1.470 9 residues pruned to eliminate duplicates Z: 9 13.648 2.164 0.499 0.781 0.875 0.250 CB 1.327 9 residues pruned to eliminate duplicates Z: 7 11.511 2.210 0.632 0.587 0.667 0.333 CB 1.798 7 residues pruned to eliminate duplicates Z: 6 5.780 2.521 0.638 0.203 0.600 0.200 CB 1.484 6 residues pruned to eliminate duplicates Z: 7 5.344 2.009 0.627 0.223 0.667 0.167 CB 1.385 7 residues pruned to eliminate duplicates Z: 9 4.631 1.805 0.116 0.317 0.750 0.250 N 1.325 Z: 6 9.851 1.813 0.431 0.646 1.000 0.400 CB 1.482 16 residues pruned to eliminate duplicates Z: 6 4.006 1.764 0.045 0.330 0.800 0.200 CB 1.464 6 residues pruned to eliminate duplicates Z: 7 5.500 1.814 0.107 0.389 0.833 0.500 CB 1.510 3 residues pruned to eliminate duplicates Z: 10 6.121 1.658 0.406 0.555 0.667 0.444 CB 1.245 6 residues pruned to eliminate duplicates Z: 6 5.892 1.908 0.801 0.705 0.600 0.200 CB 1.060 6 residues pruned to eliminate duplicates Z: 9 4.998 1.732 0.238 0.459 0.750 0.250 CB 1.146 9 residues pruned to eliminate duplicates Z: 6 5.406 2.026 0.215 0.443 0.600 0.000 O 1.735 6 residues pruned to eliminate duplicates Z: 9 6.938 2.102 -0.154 0.567 0.750 0.500 CB 1.723 6 residues pruned to eliminate duplicates Z: 8 9.483 1.946 0.298 0.755 0.714 0.571 CB 1.583 8 residues pruned to eliminate duplicates Z: 7 12.854 2.304 0.143 0.717 0.833 0.500 N 1.966 10 residues pruned to eliminate duplicates Z: 8 14.149 2.049 0.484 0.828 0.857 0.571 CB 1.545 8 residues pruned to eliminate duplicates Z: 8 14.662 2.266 0.279 0.607 1.000 0.571 N 1.727 8 residues pruned to eliminate duplicates Z: 8 9.729 2.248 0.189 0.778 0.857 0.429 CB 1.255 8 residues pruned to eliminate duplicates Z: 6 11.100 2.229 0.061 0.850 1.000 0.600 CB 1.555 6 residues pruned to eliminate duplicates Z: 7 7.515 2.091 0.520 0.328 0.667 0.167 CB 1.747 7 residues pruned to eliminate duplicates Z: 6 8.198 2.190 0.749 0.352 0.600 0.200 CB 1.871 12 residues pruned to eliminate duplicates Z: 11 17.709 1.863 0.607 0.794 1.000 0.700 CB 1.446 11 residues pruned to eliminate duplicates Z: 11 15.249 1.881 0.496 0.790 1.000 0.800 CB 1.329 11 residues pruned to eliminate duplicates Z: 12 13.095 1.818 0.351 0.763 0.909 0.818 CB 1.400 12 residues pruned to eliminate duplicates Z: 9 13.402 2.024 0.275 0.634 1.000 0.750 CB 1.619 9 residues pruned to eliminate duplicates Z: 6 9.931 1.969 0.439 0.533 1.000 0.800 O 1.519 6 residues pruned to eliminate duplicates 182 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 9 D: 7 E: 7 F: 6 G: 10 H: 8 I: 7 J: 8 K: 14 L: 8 M: 7 N: 7 O: 8 P: 14 Q: 8 R: 13 S: 10 T: 8 U: 11 CC for partial structure against native data = 12.81 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.566, Connect. = 0.661 for dens.mod. cycle 1 = 0.300, Contrast = 0.652, Connect. = 0.683 for dens.mod. cycle 2 = 0.300, Contrast = 0.672, Connect. = 0.709 for dens.mod. cycle 3 = 0.300, Contrast = 0.659, Connect. = 0.717 for dens.mod. cycle 4 = 0.300, Contrast = 0.648, Connect. = 0.721 for dens.mod. cycle 5 = 0.300, Contrast = 0.639, Connect. = 0.725 for dens.mod. cycle 6 = 0.300, Contrast = 0.633, Connect. = 0.728 for dens.mod. cycle 7 = 0.300, Contrast = 0.628, Connect. = 0.730 for dens.mod. cycle 8 = 0.300, Contrast = 0.625, Connect. = 0.732 for dens.mod. cycle 9 = 0.300, Contrast = 0.622, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2020 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 521 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 8.992 2.443 0.158 0.745 0.667 0.667 CB 1.564 B: 9 15.897 2.346 0.505 0.755 0.875 0.750 CB 1.449 6 residues pruned to eliminate duplicates C: 6 3.446 2.220 0.271 0.454 0.400 0.400 CB 1.432 D: 10 8.633 1.794 0.608 0.465 0.778 0.333 CB 1.328 E: 6 8.950 2.270 0.860 0.299 0.600 0.400 O 1.978 F: 6 5.760 2.010 0.419 0.328 0.800 0.400 CB 1.363 G: 6 5.464 1.564 0.347 0.716 0.800 0.800 CB 1.191 H: 6 3.047 1.716 0.388 0.417 0.600 0.400 CB 1.039 I: 6 3.310 2.021 -0.127 0.419 0.600 0.400 CB 1.522 J: 6 4.526 2.119 0.187 0.444 0.800 0.600 CB 1.066 K: 8 6.865 2.022 0.676 0.421 0.571 0.571 CB 1.454 L: 8 14.734 2.229 0.308 0.808 1.000 1.000 CB 1.461 M: 8 8.370 2.023 -0.024 0.769 1.000 0.571 CB 1.263 N: 8 13.000 2.102 0.453 0.825 0.857 0.571 CB 1.417 O: 8 9.579 1.769 0.415 0.458 1.000 0.429 N 1.510 P: 6 8.847 1.722 0.555 0.730 1.000 0.800 O 1.202 Q: 7 4.255 1.586 -0.316 0.775 1.000 0.500 CB 1.256 R: 7 2.920 1.720 0.178 0.546 0.500 0.500 CB 1.124 7 residues pruned to eliminate duplicates S: 7 2.245 1.608 0.257 0.278 0.500 0.333 CB 1.166 T: 8 10.692 2.044 0.406 0.528 0.857 0.571 CB 1.596 U: 7 7.570 1.673 0.833 0.623 0.833 0.500 CB 1.076 V: 7 3.244 1.565 0.257 0.244 0.667 0.500 N 1.357 W: 8 3.761 1.452 0.000 0.487 1.000 0.429 CB 0.992 X: 6 7.590 2.097 -0.144 0.540 1.000 0.800 O 1.819 Y: 8 2.267 1.419 0.413 0.353 0.571 0.286 O 0.877 Z: 6 5.526 2.036 0.179 0.349 0.800 0.600 CB 1.516 Z: 9 8.045 1.890 0.256 0.637 0.875 0.625 CB 1.204 6 residues pruned to eliminate duplicates Z: 6 8.635 1.962 0.798 0.835 0.800 0.800 CB 1.025 Z: 7 3.187 1.672 0.229 0.245 0.833 0.167 CB 1.020 Z: 7 5.830 2.149 -0.235 0.603 0.833 0.667 CB 1.575 5 residues pruned to eliminate duplicates Z: 9 6.731 1.934 0.786 0.388 0.875 0.375 CB 0.887 Z: 7 6.244 1.682 0.403 0.582 0.833 0.667 CB 1.198 Z: 7 5.277 1.816 0.712 0.229 0.667 0.667 CB 1.426 Z: 6 8.866 1.937 0.423 0.789 0.800 0.800 O 1.395 6 residues pruned to eliminate duplicates Z: 7 4.475 1.932 -0.115 0.339 0.833 0.667 CB 1.527 Z: 8 3.409 1.528 0.536 0.212 0.714 0.429 O 1.079 Z: 6 7.200 1.494 1.097 0.778 1.000 0.800 O 0.804 Z: 6 3.823 1.471 0.392 0.482 0.800 0.600 O 1.063 Z: 6 2.443 1.739 0.390 0.553 0.400 0.400 N 1.073 Z: 7 7.264 1.864 0.554 0.562 0.667 0.667 CB 1.446 Z: 6 6.058 2.246 -0.169 0.738 0.800 0.400 CB 1.467 Z: 11 13.499 2.249 0.738 0.669 0.900 0.500 CB 1.038 10 residues pruned to eliminate duplicates Z: 9 3.246 1.600 0.040 0.390 0.750 0.500 CB 1.034 Z: 6 2.921 1.437 0.590 0.523 0.800 0.400 CB 0.698 6 residues pruned to eliminate duplicates Z: 6 3.755 1.565 0.168 0.466 0.800 0.400 O 1.188 6 residues pruned to eliminate duplicates Z: 6 2.344 1.208 0.544 0.528 0.800 0.600 CB 0.683 Z: 7 8.330 2.141 0.029 0.789 0.833 0.500 CB 1.437 Z: 6 4.512 1.523 0.347 0.454 0.800 0.600 O 1.289 Z: 9 2.383 1.471 0.523 0.062 0.625 0.375 CB 1.070 Z: 7 3.568 1.371 0.344 0.631 0.833 0.500 N 0.839 Z: 9 10.062 1.874 0.601 0.582 0.750 0.625 CB 1.461 9 residues pruned to eliminate duplicates Z: 7 10.433 2.411 0.268 0.520 0.833 0.500 CB 1.639 Z: 6 5.590 1.670 0.452 0.496 0.800 0.800 CB 1.293 Z: 12 5.054 1.792 0.286 0.133 0.727 0.182 CB 1.436 Z: 7 5.658 1.800 0.209 0.437 0.833 0.500 CB 1.360 Z: 6 2.356 1.692 0.152 0.154 0.600 0.400 N 1.376 Z: 7 2.945 1.468 0.093 0.249 0.833 0.333 O 1.200 Z: 6 4.528 1.833 -0.124 0.727 1.000 0.600 CB 1.029 Z: 7 3.335 1.711 -0.024 0.295 0.667 0.500 CB 1.540 Z: 12 4.585 1.815 0.526 0.178 0.727 0.455 CB 1.012 6 residues pruned to eliminate duplicates Z: 9 2.988 1.344 1.191 0.210 0.625 0.250 N 0.809 6 1.325 1.408 0.313 0.100 0.800 0.400 N 0.667 ? Z: 8 5.476 1.202 0.919 0.690 0.857 0.714 O 0.879 Z: 7 4.673 1.739 0.348 0.438 0.667 0.333 O 1.301 Z: 6 4.105 1.912 -0.227 0.405 1.000 0.800 O 1.373 Z: 6 3.172 1.755 0.649 0.183 0.600 0.200 CB 1.195 Z: 6 10.715 1.755 0.601 0.781 1.000 0.600 O 1.332 6 1.714 1.227 0.545 0.100 0.600 0.400 N 1.123 ? Z: 6 5.390 1.697 0.292 0.455 0.800 0.400 O 1.439 Z: 6 4.411 1.506 0.551 0.417 0.800 0.600 O 1.151 Z: 8 5.029 1.755 0.109 0.242 0.857 0.571 O 1.537 Z: 6 4.014 1.643 0.477 0.242 0.800 0.400 N 1.246 Z: 6 3.159 2.493 -0.186 0.508 0.800 0.600 CB 0.863 Z: 8 3.833 1.685 -0.001 0.232 0.857 0.429 O 1.370 8 residues pruned to eliminate duplicates Z: 6 6.211 1.815 0.624 0.586 0.800 0.400 N 1.085 Z: 10 7.032 1.802 0.443 0.375 0.778 0.556 CB 1.326 Z: 6 2.231 1.448 0.631 0.362 0.400 0.400 N 1.225 Z: 9 6.734 1.820 0.709 0.226 0.625 0.250 CB 1.686 Z: 7 2.811 1.176 0.609 0.267 0.833 0.500 O 0.949 Z: 8 4.092 1.581 0.428 0.200 0.714 0.286 N 1.369 7 residues pruned to eliminate duplicates 8 1.377 1.611 0.160 0.071 0.429 0.143 CB 1.138 ? Z: 7 3.590 1.675 0.290 0.389 0.500 0.333 CB 1.527 Z: 6 2.142 1.101 0.700 0.421 0.600 0.600 O 0.926 Z: 8 3.615 1.762 0.725 0.300 0.429 0.286 CB 1.312 Z: 6 2.240 1.400 0.358 0.100 1.000 0.600 CB 0.878 Z: 8 3.925 1.554 0.128 0.302 0.857 0.571 N 1.231 Z: 9 5.630 1.674 0.115 0.671 0.750 0.500 O 1.214 Z: 6 3.258 1.270 -0.111 0.707 1.000 0.400 CB 1.069 Z: 7 2.052 1.359 -0.033 0.332 0.833 0.333 CB 0.920 Using tripeptides from previous cycle as seeds Z: 6 5.400 1.912 0.363 0.481 0.800 0.400 CB 1.180 Z: 8 7.509 1.667 0.360 0.817 1.000 0.714 CB 0.951 6 residues pruned to eliminate duplicates Z: 8 7.781 1.641 0.303 0.777 1.000 0.714 CB 1.077 8 residues pruned to eliminate duplicates Z: 6 3.603 1.950 0.009 0.351 0.600 0.600 CB 1.603 Z: 9 3.839 1.471 0.527 0.269 0.875 0.500 O 0.898 Z: 9 5.982 1.509 0.122 0.581 1.000 0.375 O 1.155 6 0.938 1.645 0.086 0.100 0.400 0.000 CB 0.979 ? Z: 6 4.581 1.670 0.364 0.245 0.800 0.200 CB 1.508 5 residues pruned to eliminate duplicates Z: 6 13.860 2.126 0.729 0.854 1.000 1.000 CB 1.246 22 residues pruned to eliminate duplicates Z: 7 9.578 2.170 0.431 0.612 0.833 0.333 CB 1.359 7 residues pruned to eliminate duplicates Z: 6 8.854 2.225 0.197 0.470 1.000 0.200 CB 1.533 6 residues pruned to eliminate duplicates Z: 12 7.267 1.870 0.557 0.307 0.636 0.273 CB 1.464 12 residues pruned to eliminate duplicates Z: 7 7.246 2.106 0.233 0.642 0.667 0.333 CB 1.496 7 residues pruned to eliminate duplicates Z: 7 8.545 2.074 0.175 0.800 0.833 0.667 CB 1.321 7 residues pruned to eliminate duplicates Z: 7 2.186 1.991 0.037 0.258 0.500 0.333 CB 1.141 Z: 7 8.530 2.128 0.042 0.455 0.833 0.333 N 1.974 Z: 7 7.251 1.917 0.290 0.504 0.833 0.333 CB 1.431 5 residues pruned to eliminate duplicates Z: 6 4.052 1.978 -0.228 0.375 0.800 0.400 O 1.696 6 residues pruned to eliminate duplicates Z: 9 4.816 1.979 -0.040 0.232 0.750 0.125 N 1.631 9 residues pruned to eliminate duplicates Z: 7 6.113 2.205 -0.272 0.483 0.833 0.333 N 1.898 7 residues pruned to eliminate duplicates Z: 6 5.264 1.687 0.506 0.393 0.800 0.200 O 1.298 Z: 7 5.550 1.672 0.652 0.429 0.667 0.333 CB 1.325 6 residues pruned to eliminate duplicates Z: 6 4.109 1.347 1.001 0.288 0.800 0.600 O 1.081 Z: 6 4.449 1.471 0.631 0.330 0.800 0.400 CB 1.249 6 residues pruned to eliminate duplicates Z: 7 4.021 1.578 0.435 0.213 0.833 0.333 CB 1.219 7 residues pruned to eliminate duplicates Z: 7 5.954 1.400 0.760 0.690 0.833 0.500 CB 0.995 Z: 6 5.427 1.689 0.537 0.312 1.000 0.400 CB 1.152 Z: 6 2.333 1.599 0.878 0.198 0.400 0.200 O 1.245 4 residues pruned to eliminate duplicates Z: 7 5.549 1.735 -0.025 0.635 0.833 0.667 CB 1.415 5 residues pruned to eliminate duplicates Z: 7 7.763 1.805 0.346 0.670 0.833 0.500 CB 1.338 8 residues pruned to eliminate duplicates Z: 7 8.629 1.779 0.440 0.785 0.833 0.500 CB 1.284 7 residues pruned to eliminate duplicates Z: 6 7.312 1.442 0.579 0.731 1.000 0.800 CB 1.167 Z: 6 7.019 1.438 0.857 0.824 1.000 0.600 CB 0.888 6 residues pruned to eliminate duplicates Z: 8 7.349 2.005 0.239 0.528 0.857 0.286 CB 1.268 21 residues pruned to eliminate duplicates Z: 8 6.769 1.996 0.354 0.528 0.714 0.286 CB 1.289 8 residues pruned to eliminate duplicates Z: 6 7.049 2.146 -0.089 0.619 1.000 0.400 CB 1.441 6 residues pruned to eliminate duplicates Z: 7 5.218 2.023 -0.042 0.653 0.833 0.167 CB 1.144 7 residues pruned to eliminate duplicates Z: 11 9.351 2.310 0.260 0.251 0.700 0.300 N 1.931 Z: 9 10.529 2.282 0.319 0.376 0.875 0.250 CB 1.614 18 residues pruned to eliminate duplicates Z: 14 11.862 2.188 0.340 0.443 0.692 0.462 O 1.720 13 residues pruned to eliminate duplicates Z: 7 12.214 2.474 0.204 0.606 0.833 0.500 CB 1.815 7 residues pruned to eliminate duplicates Z: 11 7.595 2.246 0.177 0.299 0.700 0.300 CB 1.626 11 residues pruned to eliminate duplicates Z: 13 6.985 2.130 0.369 0.347 0.583 0.333 CB 1.401 Z: 11 17.809 2.321 0.561 0.657 0.900 0.700 CB 1.493 Z: 8 14.302 2.422 0.408 0.691 0.857 0.857 O 1.553 8 residues pruned to eliminate duplicates Z: 8 16.464 2.388 0.693 0.584 0.857 0.286 CB 1.656 Z: 10 16.598 2.303 0.363 0.830 1.000 0.889 CB 1.325 Z: 8 19.889 2.231 0.677 0.858 1.000 0.429 CB 1.479 16 residues pruned to eliminate duplicates Z: 8 16.468 2.229 0.735 0.796 0.857 0.429 CB 1.449 8 residues pruned to eliminate duplicates Z: 8 18.901 2.192 0.952 0.813 1.000 0.429 CB 1.272 15 residues pruned to eliminate duplicates Z: 9 15.752 2.064 0.678 0.682 0.875 0.500 CB 1.555 8 residues pruned to eliminate duplicates Z: 7 8.848 2.155 0.663 0.622 0.667 0.333 CB 1.348 7 residues pruned to eliminate duplicates Z: 7 17.281 2.316 0.499 0.865 0.833 0.333 CB 1.787 7 residues pruned to eliminate duplicates Z: 12 6.000 2.000 -0.064 0.451 0.636 0.273 CB 1.595 9 residues pruned to eliminate duplicates Z: 6 6.511 1.734 0.226 0.682 1.000 0.400 CB 1.158 9 residues pruned to eliminate duplicates Z: 6 4.983 2.159 -0.181 0.449 0.800 0.400 CB 1.659 6 residues pruned to eliminate duplicates Z: 7 7.548 2.112 -0.098 0.673 0.833 0.833 CB 1.656 7 residues pruned to eliminate duplicates Z: 6 4.448 1.715 -0.057 0.787 0.800 0.400 CB 1.195 Z: 7 10.777 1.722 0.695 0.605 1.000 0.333 O 1.364 6 residues pruned to eliminate duplicates Z: 6 4.528 1.733 0.678 0.613 0.800 0.600 CB 0.781 5 residues pruned to eliminate duplicates Z: 7 7.596 2.000 0.081 0.470 0.833 0.500 O 1.774 Z: 7 26.882 2.209 1.334 0.763 1.000 0.500 CB 1.685 7 residues pruned to eliminate duplicates Z: 6 4.126 1.708 1.579 0.745 0.600 0.600 O 0.560 6 residues pruned to eliminate duplicates Z: 11 5.436 1.586 0.385 0.545 0.700 0.300 O 1.070 11 residues pruned to eliminate duplicates Z: 8 6.469 1.778 0.784 0.556 0.714 0.571 N 1.022 Z: 9 13.954 1.701 0.923 0.831 0.875 0.500 CB 1.296 15 residues pruned to eliminate duplicates Z: 11 11.849 1.936 0.484 0.737 0.900 0.700 CB 1.172 Z: 11 16.216 1.927 0.454 0.808 1.000 0.600 CB 1.400 11 residues pruned to eliminate duplicates Z: 11 17.386 1.902 0.684 0.812 1.000 1.000 CB 1.309 29 residues pruned to eliminate duplicates Z: 10 9.019 1.846 0.148 0.660 0.889 0.444 CB 1.376 10 residues pruned to eliminate duplicates Z: 10 10.203 2.037 0.142 0.656 0.778 0.556 CB 1.626 10 residues pruned to eliminate duplicates Z: 10 11.245 1.997 0.354 0.519 0.889 0.667 O 1.530 10 residues pruned to eliminate duplicates Z: 11 8.823 1.974 0.156 0.472 0.800 0.500 CB 1.574 Z: 8 6.525 2.065 -0.101 0.585 0.857 0.286 CB 1.429 8 residues pruned to eliminate duplicates 186 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 8 D: 6 E: 6 F: 6 G: 7 H: 8 I: 9 J: 7 K: 6 L: 9 M: 7 N: 7 O: 7 P: 6 Q: 8 R: 11 S: 9 T: 9 U: 8 V: 9 W: 11 X: 9 CC for partial structure against native data = 13.94 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.520, Connect. = 0.656 for dens.mod. cycle 1 = 0.300, Contrast = 0.601, Connect. = 0.678 for dens.mod. cycle 2 = 0.300, Contrast = 0.630, Connect. = 0.706 for dens.mod. cycle 3 = 0.300, Contrast = 0.621, Connect. = 0.712 for dens.mod. cycle 4 = 0.300, Contrast = 0.618, Connect. = 0.718 for dens.mod. cycle 5 = 0.300, Contrast = 0.615, Connect. = 0.723 for dens.mod. cycle 6 = 0.300, Contrast = 0.615, Connect. = 0.727 for dens.mod. cycle 7 = 0.300, Contrast = 0.614, Connect. = 0.730 for dens.mod. cycle 8 = 0.300, Contrast = 0.613, Connect. = 0.732 for dens.mod. cycle 9 = 0.300, Contrast = 0.612, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2042 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 513 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 12.655 2.182 0.410 0.657 0.889 0.556 O 1.334 B: 11 15.278 2.184 0.645 0.629 0.800 0.500 CB 1.489 10 residues pruned to eliminate duplicates C: 6 6.146 2.189 0.426 0.504 0.800 0.600 CB 1.097 D: 10 8.115 1.853 0.197 0.443 0.889 0.444 O 1.456 E: 7 5.934 2.009 0.218 0.365 0.667 0.333 N 1.717 8 residues pruned to eliminate duplicates F: 6 12.745 2.261 0.697 0.767 0.800 0.800 CB 1.466 G: 6 4.595 1.792 0.851 0.368 0.600 0.600 CB 1.189 H: 6 5.759 1.638 0.725 0.447 0.800 0.400 O 1.203 I: 8 6.646 2.128 0.292 0.763 0.714 0.571 CB 1.013 J: 10 7.931 1.843 0.364 0.582 0.778 0.444 CB 1.249 K: 6 3.813 1.793 0.065 0.636 0.600 0.400 CB 1.310 L: 9 11.552 2.087 0.144 0.801 1.000 0.625 CB 1.314 9 residues pruned to eliminate duplicates M: 8 13.991 2.121 0.673 0.755 0.857 0.714 CB 1.385 N: 8 6.231 1.580 0.156 0.838 0.857 0.714 O 1.124 O: 6 11.052 2.599 0.107 0.632 1.000 0.600 CB 1.519 6 residues pruned to eliminate duplicates P: 7 7.358 1.691 0.503 0.577 0.833 0.500 CB 1.317 Q: 6 8.605 2.168 0.079 0.755 0.800 0.600 O 1.639 R: 8 11.917 1.901 0.516 0.889 1.000 1.000 CB 1.125 10 residues pruned to eliminate duplicates S: 7 14.685 2.077 0.503 0.832 1.000 0.667 CB 1.442 T: 6 5.153 2.034 -0.035 0.612 0.800 0.600 CB 1.319 U: 10 4.728 1.933 0.677 0.167 0.556 0.333 CB 1.313 V: 7 2.866 2.109 0.140 0.138 0.500 0.500 CB 1.527 W: 9 4.295 1.899 -0.025 0.429 0.750 0.500 CB 1.176 X: 11 7.391 1.789 0.271 0.306 0.900 0.300 CB 1.416 Y: 8 3.778 1.747 0.296 0.111 0.714 0.286 O 1.445 Z: 9 4.164 1.626 0.436 0.280 0.750 0.375 CB 1.077 Z: 8 8.653 1.840 0.450 0.743 0.714 0.714 CB 1.382 7 residues pruned to eliminate duplicates Z: 9 10.881 1.940 0.588 0.630 0.750 0.250 CB 1.473 Z: 7 4.654 2.219 0.024 0.534 0.500 0.500 CB 1.617 Z: 7 7.302 1.891 0.208 0.524 0.833 0.667 N 1.530 Z: 6 3.131 1.924 -0.437 0.666 0.800 0.600 CB 1.385 Z: 8 6.024 1.607 0.799 0.249 1.000 0.286 O 1.051 Z: 6 4.801 1.663 0.075 0.736 0.800 0.800 CB 1.215 6 residues pruned to eliminate duplicates Z: 6 11.039 1.617 0.851 0.775 1.000 0.800 N 1.294 Z: 8 5.924 1.775 0.234 0.568 0.714 0.571 CB 1.340 Z: 7 2.069 1.657 -0.317 0.804 1.000 0.667 CB 0.572 Z: 7 4.275 1.951 0.349 0.302 0.667 0.500 CB 1.240 Z: 6 2.950 1.771 0.136 0.288 0.600 0.400 CB 1.387 Z: 10 5.703 1.951 -0.060 0.354 0.889 0.333 CB 1.366 Z: 6 6.389 1.927 0.115 0.744 1.000 0.800 CB 1.069 Z: 6 9.225 1.889 0.561 0.718 1.000 0.800 CB 1.149 Z: 9 4.334 1.704 0.402 0.217 0.625 0.500 CB 1.431 Z: 9 3.958 1.792 -0.075 0.544 0.875 0.375 CB 0.925 Z: 9 2.843 1.655 0.689 0.180 0.500 0.250 CB 1.057 Z: 8 3.296 1.909 0.096 0.362 0.429 0.286 O 1.611 Z: 7 8.142 2.268 0.623 0.235 0.667 0.333 O 1.842 Z: 10 6.175 1.835 0.121 0.354 0.778 0.444 CB 1.506 10 residues pruned to eliminate duplicates Z: 8 3.137 1.554 0.322 0.299 0.571 0.286 CB 1.264 Z: 7 4.939 1.655 -0.115 0.636 1.000 0.833 CB 1.212 6 residues pruned to eliminate duplicates 6 1.947 1.758 0.108 0.110 0.600 0.400 CB 1.221 ? Z: 6 2.941 1.745 0.081 0.433 0.600 0.400 CB 1.245 Z: 9 7.628 1.898 0.285 0.418 0.750 0.375 N 1.607 9 residues pruned to eliminate duplicates Z: 6 3.460 1.656 0.040 0.722 0.800 0.600 CB 0.919 Z: 9 7.460 1.940 0.130 0.678 1.000 0.875 CB 1.021 Z: 6 3.569 1.461 0.236 0.423 1.000 0.600 CA 0.957 Z: 9 17.727 2.272 0.555 0.656 0.875 0.625 CB 1.754 Z: 9 4.630 1.482 -0.013 0.653 1.000 0.750 N 0.970 Z: 7 5.940 1.666 0.457 0.477 0.667 0.500 O 1.535 Z: 6 5.356 1.473 0.490 0.637 0.800 0.400 CB 1.200 5 residues pruned to eliminate duplicates Z: 9 4.426 1.791 0.039 0.306 0.875 0.625 CB 1.193 Z: 6 3.070 1.820 0.950 0.351 0.400 0.400 CB 1.136 Z: 8 3.031 2.297 -0.028 0.071 0.714 0.571 CB 1.257 Z: 7 2.747 1.623 0.178 0.463 0.833 0.500 CB 0.731 Z: 7 2.464 1.601 0.208 0.229 0.833 0.500 CB 0.856 5 residues pruned to eliminate duplicates Z: 6 4.062 1.724 0.294 0.411 0.600 0.400 CB 1.490 Z: 6 3.890 2.045 -0.319 0.288 1.000 0.600 O 1.586 Z: 10 7.476 1.945 0.548 0.567 0.778 0.556 CB 0.998 Z: 6 2.621 1.721 0.094 0.132 0.800 0.400 CB 1.232 Z: 6 2.094 1.585 -0.004 0.244 0.800 0.600 CB 0.996 Z: 9 2.942 1.698 -0.098 0.281 0.750 0.375 CB 1.159 Z: 6 4.052 1.217 0.953 0.727 0.800 0.800 CB 0.776 Z: 6 3.535 2.125 0.229 0.412 0.600 0.400 CB 1.107 6 residues pruned to eliminate duplicates Z: 6 4.687 1.815 0.498 0.106 0.800 0.400 N 1.591 Z: 8 11.043 1.761 0.787 0.746 0.857 0.571 CB 1.243 Z: 8 5.623 1.798 0.441 0.436 0.714 0.429 CB 1.228 Z: 6 5.091 1.806 0.287 0.368 0.800 0.600 CB 1.411 Z: 6 2.212 1.556 0.502 0.298 0.400 0.400 N 1.326 6 1.709 1.317 0.695 0.100 0.600 0.200 CB 0.951 ? Z: 6 3.543 1.711 0.200 0.485 0.600 0.400 CB 1.306 6 1.929 1.860 -0.029 0.243 0.600 0.200 CB 1.071 ? Z: 6 3.454 1.647 0.070 0.281 0.800 0.400 O 1.404 Z: 7 9.647 2.336 0.105 0.739 1.000 0.833 O 1.231 Z: 6 9.375 1.777 0.821 0.652 0.800 0.600 O 1.406 Z: 10 3.288 1.675 0.350 0.135 0.667 0.333 CB 1.145 8 residues pruned to eliminate duplicates Z: 7 8.606 2.346 0.321 0.520 0.667 0.333 CB 1.666 7 residues pruned to eliminate duplicates Z: 9 2.712 1.602 0.431 0.184 0.750 0.375 CB 0.815 Z: 6 2.328 1.557 0.205 0.418 0.800 0.400 CB 0.756 Z: 6 7.663 1.585 0.560 0.512 1.000 0.600 CB 1.370 Z: 6 3.572 1.138 0.743 0.754 0.800 0.600 CB 0.803 Z: 7 2.828 1.537 0.612 0.249 0.500 0.333 N 1.244 Z: 6 4.801 2.291 0.420 0.260 0.800 0.400 CB 1.086 Z: 6 3.125 1.391 0.938 0.249 0.600 0.400 CB 1.153 Z: 6 3.512 1.211 0.245 0.784 1.000 1.000 CB 0.811 Z: 6 4.908 1.995 0.652 0.380 0.600 0.200 N 1.262 Z: 6 4.570 1.747 0.135 0.594 0.800 0.600 CB 1.179 Z: 6 4.027 1.326 0.379 0.712 1.000 0.800 O 0.812 Z: 7 4.471 2.013 0.390 0.574 0.833 0.667 CB 0.729 Z: 8 3.495 1.541 0.136 0.342 0.714 0.429 CB 1.254 6 1.646 1.242 0.045 0.297 0.800 0.400 CB 0.889 ? 6 1.909 1.321 0.116 0.300 0.800 0.600 CB 0.905 ? Z: 6 2.341 1.538 0.900 0.250 0.400 0.200 CA 1.194 Using tripeptides from previous cycle as seeds Z: 7 2.528 1.751 0.488 0.083 0.667 0.167 CB 1.019 Z: 6 10.545 1.962 0.680 0.659 0.800 0.200 CB 1.542 7 residues pruned to eliminate duplicates Z: 6 8.109 1.826 0.462 0.592 0.800 0.600 CB 1.554 5 residues pruned to eliminate duplicates Z: 6 2.231 1.793 -0.133 0.411 0.600 0.600 CB 1.175 Z: 9 3.490 1.269 0.711 0.385 0.625 0.375 CB 1.028 Z: 7 3.862 1.153 0.751 0.549 0.833 0.500 CB 0.893 6 residues pruned to eliminate duplicates Z: 7 4.031 1.162 0.524 0.571 1.000 1.000 N 0.868 7 residues pruned to eliminate duplicates Z: 6 4.899 1.889 -0.242 0.688 1.000 0.800 CB 1.289 6 residues pruned to eliminate duplicates Z: 8 3.444 1.713 -0.251 0.418 0.857 0.429 CB 1.289 8 residues pruned to eliminate duplicates Z: 8 5.120 1.812 0.107 0.347 0.714 0.143 CB 1.594 Z: 7 2.801 1.599 0.131 0.348 1.000 0.333 CB 0.746 Z: 7 15.030 1.932 0.829 0.880 1.000 0.667 CB 1.259 Z: 7 8.508 1.952 0.487 0.797 0.833 0.833 CB 1.108 7 residues pruned to eliminate duplicates Z: 9 11.015 1.755 0.722 0.669 0.875 0.625 CB 1.260 9 residues pruned to eliminate duplicates Z: 9 9.175 1.794 0.449 0.755 0.875 0.750 CB 1.136 9 residues pruned to eliminate duplicates Z: 6 10.223 1.731 1.028 0.591 1.000 0.400 CB 1.194 5 residues pruned to eliminate duplicates Z: 7 11.090 1.958 0.545 0.819 1.000 0.667 CB 1.135 7 residues pruned to eliminate duplicates Z: 9 3.746 1.913 0.347 0.210 0.625 0.500 CB 1.159 Z: 6 5.452 1.774 0.262 0.758 0.800 0.400 CB 1.083 15 residues pruned to eliminate duplicates Z: 10 5.543 1.890 0.151 0.264 0.778 0.333 CB 1.430 22 residues pruned to eliminate duplicates Z: 8 4.044 1.823 0.237 0.409 0.714 0.429 CB 1.044 8 residues pruned to eliminate duplicates Z: 8 2.057 1.851 0.108 0.114 0.429 0.143 CB 1.441 9 residues pruned to eliminate duplicates Z: 6 3.523 1.654 0.247 0.370 0.600 0.400 CB 1.463 Z: 9 8.065 1.737 0.436 0.775 0.750 0.625 CB 1.195 19 residues pruned to eliminate duplicates Z: 7 12.286 2.155 0.283 0.651 1.000 0.500 CB 1.577 7 residues pruned to eliminate duplicates Z: 9 9.538 1.936 0.349 0.525 0.875 0.500 CB 1.439 Z: 9 10.229 1.952 0.202 0.719 0.875 0.875 CB 1.444 18 residues pruned to eliminate duplicates Z: 9 8.587 2.036 0.298 0.298 0.750 0.625 N 1.919 11 residues pruned to eliminate duplicates Z: 6 6.555 2.083 0.013 0.543 0.800 0.200 N 1.664 4 residues pruned to eliminate duplicates Z: 6 5.768 1.622 0.680 0.475 0.800 0.200 CB 1.213 Z: 6 5.022 1.744 0.487 0.458 0.600 0.200 N 1.505 6 residues pruned to eliminate duplicates Z: 8 5.344 1.702 0.262 0.524 0.857 0.571 CB 1.072 6 residues pruned to eliminate duplicates Z: 6 7.155 1.718 0.553 0.491 0.800 0.600 CB 1.513 7 residues pruned to eliminate duplicates Z: 6 5.415 1.741 0.521 0.639 0.600 0.600 CB 1.339 6 residues pruned to eliminate duplicates Z: 8 4.243 1.864 0.220 0.340 0.571 0.286 CB 1.470 Z: 7 2.501 1.663 0.140 0.326 0.500 0.333 O 1.303 7 residues pruned to eliminate duplicates Z: 6 2.314 1.600 -0.215 0.407 0.800 0.400 CB 1.136 5 residues pruned to eliminate duplicates Z: 6 9.422 1.680 0.974 0.728 0.800 0.800 CB 1.294 Z: 6 9.486 1.741 0.704 0.677 0.800 0.600 N 1.519 6 residues pruned to eliminate duplicates Z: 9 3.454 1.743 0.098 0.288 0.625 0.375 CB 1.295 Z: 8 3.385 1.929 0.031 0.534 0.571 0.286 CB 1.089 6 residues pruned to eliminate duplicates Z: 10 7.821 1.709 0.244 0.555 0.889 0.222 O 1.308 8 residues pruned to eliminate duplicates Z: 8 8.753 2.006 0.415 0.592 0.857 0.429 CB 1.245 10 residues pruned to eliminate duplicates Z: 10 8.708 1.648 0.327 0.705 1.000 0.556 O 1.102 11 residues pruned to eliminate duplicates Z: 8 4.280 1.734 0.038 0.549 0.714 0.714 CB 1.199 8 residues pruned to eliminate duplicates Z: 8 10.343 2.490 0.314 0.420 0.714 0.286 CB 1.818 Z: 9 12.425 2.463 0.588 0.574 0.625 0.375 CB 1.673 8 residues pruned to eliminate duplicates Z: 10 16.917 2.303 0.406 0.738 0.889 0.667 CB 1.582 36 residues pruned to eliminate duplicates Z: 11 15.093 2.321 0.384 0.615 0.900 0.800 CB 1.480 10 residues pruned to eliminate duplicates Z: 8 16.050 2.329 0.386 0.703 0.857 0.714 CB 1.823 8 residues pruned to eliminate duplicates Z: 12 19.988 2.044 0.533 0.722 1.000 0.545 CB 1.574 11 residues pruned to eliminate duplicates Z: 10 19.423 2.257 0.417 0.785 1.000 0.778 O 1.575 10 residues pruned to eliminate duplicates Z: 7 11.980 2.132 0.882 0.701 0.667 0.500 N 1.522 7 residues pruned to eliminate duplicates Z: 11 15.044 2.132 0.933 0.509 0.700 0.600 O 1.633 12 residues pruned to eliminate duplicates Z: 9 15.196 2.209 0.238 0.715 1.000 0.500 CB 1.617 Z: 9 14.581 2.229 0.513 0.666 0.875 0.500 CB 1.498 9 residues pruned to eliminate duplicates Z: 8 13.492 2.318 0.137 0.745 0.857 0.286 CB 1.813 8 residues pruned to eliminate duplicates Z: 8 16.257 2.345 0.355 0.719 0.857 0.286 CB 1.850 8 residues pruned to eliminate duplicates Z: 8 14.831 2.330 0.515 0.668 0.714 0.571 CB 1.905 17 residues pruned to eliminate duplicates Z: 9 17.817 2.202 0.494 0.805 0.875 0.625 CB 1.677 9 residues pruned to eliminate duplicates Z: 9 11.690 2.187 0.480 0.719 0.625 0.250 CB 1.676 9 residues pruned to eliminate duplicates Z: 8 5.270 1.861 -0.078 0.649 1.000 0.143 CB 1.010 8 residues pruned to eliminate duplicates Z: 8 5.997 1.898 -0.035 0.656 1.000 0.429 CB 1.071 Z: 8 4.532 1.730 0.101 0.462 0.714 0.286 CB 1.309 Z: 6 9.727 2.013 0.143 0.654 1.000 1.000 CB 1.639 25 residues pruned to eliminate duplicates Z: 6 2.859 1.930 0.196 0.598 0.600 0.000 CB 0.841 5 residues pruned to eliminate duplicates Z: 6 5.503 1.547 0.779 0.468 1.000 0.600 CB 0.924 Z: 6 20.622 2.265 0.689 0.793 1.000 0.600 CB 1.864 12 residues pruned to eliminate duplicates Z: 7 21.525 2.228 1.128 0.699 0.833 0.333 CB 1.855 7 residues pruned to eliminate duplicates Z: 9 12.740 2.040 0.480 0.619 0.750 0.250 CB 1.778 9 residues pruned to eliminate duplicates Z: 9 15.421 2.001 0.825 0.526 0.875 0.375 CB 1.663 Z: 8 12.861 1.784 0.788 0.846 0.857 0.857 CB 1.321 14 residues pruned to eliminate duplicates Z: 9 16.153 1.967 0.607 0.891 1.000 0.875 CB 1.299 9 residues pruned to eliminate duplicates Z: 6 11.103 2.049 0.771 0.615 0.800 0.600 CB 1.534 6 residues pruned to eliminate duplicates Z: 9 13.625 2.030 0.667 0.623 0.875 0.625 CB 1.449 Z: 7 7.069 1.615 0.967 0.722 1.000 0.500 CB 0.743 7 residues pruned to eliminate duplicates Z: 7 7.952 2.078 0.485 0.526 0.667 0.667 CB 1.537 Z: 10 5.386 1.993 0.066 0.487 0.778 0.444 CB 1.100 15 residues pruned to eliminate duplicates Z: 6 11.007 1.881 0.340 0.805 1.000 0.600 CB 1.496 15 residues pruned to eliminate duplicates Z: 9 9.361 2.004 -0.004 0.699 1.000 0.750 CB 1.384 9 residues pruned to eliminate duplicates Z: 8 5.365 1.990 0.199 0.367 0.714 0.429 CB 1.372 Z: 11 10.469 1.889 0.223 0.770 0.900 0.800 CB 1.254 18 residues pruned to eliminate duplicates 182 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 9 D: 6 E: 6 F: 6 G: 6 H: 7 I: 10 J: 8 K: 9 L: 7 M: 9 N: 9 O: 7 P: 6 Q: 10 R: 11 S: 8 T: 6 U: 6 V: 9 W: 12 CC for partial structure against native data = 12.10 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.553, Connect. = 0.654 for dens.mod. cycle 1 = 0.300, Contrast = 0.631, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.648, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.635, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.626, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.620, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.615, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.611, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.608, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.606, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2095 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 518 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.338 1.891 0.588 0.423 0.800 0.800 CB 1.077 B: 7 16.428 2.407 0.770 0.735 0.833 0.833 CB 1.529 C: 8 13.577 2.508 0.074 0.755 1.000 0.857 CB 1.518 D: 6 8.175 2.020 0.596 0.673 0.800 0.600 CB 1.209 E: 7 7.976 2.450 -0.295 0.824 0.833 0.500 O 1.709 6 residues pruned to eliminate duplicates F: 7 4.637 1.856 -0.036 0.783 1.000 0.833 CB 0.825 G: 9 14.865 2.090 0.320 0.861 1.000 0.750 CB 1.400 7 residues pruned to eliminate duplicates H: 6 7.617 1.899 0.914 0.300 0.800 0.600 CB 1.465 I: 6 5.708 2.213 -0.032 0.683 0.800 0.600 CB 1.259 J: 8 3.498 1.971 -0.158 0.310 0.714 0.286 CB 1.376 7 1.316 1.766 0.607 0.083 0.333 0.167 N 0.974 ? K: 6 3.419 1.585 0.879 0.248 0.600 0.600 CB 1.143 L: 11 15.151 2.165 0.329 0.715 0.900 0.800 CB 1.523 8 residues pruned to eliminate duplicates M: 6 8.770 1.809 1.794 0.296 0.600 0.400 N 1.624 N: 6 6.793 2.257 0.456 0.361 0.800 0.400 CB 1.342 O: 11 17.096 2.289 0.134 0.762 0.900 0.900 CB 1.834 11 residues pruned to eliminate duplicates P: 6 3.291 1.976 -0.039 0.179 0.800 0.200 O 1.426 Q: 7 5.735 1.505 0.549 0.616 0.833 0.333 O 1.080 9 1.898 1.844 -0.193 0.196 0.500 0.125 CB 1.297 ? R: 7 5.363 1.998 0.329 0.361 0.667 0.500 CB 1.438 S: 6 5.234 1.995 0.009 0.663 0.600 0.600 CB 1.668 T: 7 3.083 1.322 0.497 0.620 0.833 0.667 CB 0.681 U: 7 13.116 1.915 0.697 0.682 1.000 0.667 N 1.394 6 residues pruned to eliminate duplicates V: 7 4.352 1.695 0.558 0.338 0.667 0.333 CB 1.204 W: 12 4.824 1.686 0.309 0.284 0.727 0.364 CB 1.156 X: 9 4.047 1.611 0.628 0.184 0.625 0.500 N 1.276 Y: 10 12.543 2.175 0.463 0.608 0.889 0.444 CB 1.335 Z: 8 4.652 1.452 0.459 0.287 0.857 0.143 N 1.232 Z: 9 10.027 2.165 0.304 0.782 0.625 0.625 CB 1.567 9 residues pruned to eliminate duplicates Z: 6 5.025 1.940 0.079 0.276 1.000 0.400 N 1.384 Z: 7 4.502 1.486 0.277 0.698 0.833 0.333 CB 0.970 Z: 9 6.438 2.267 -0.172 0.707 0.875 0.750 CB 1.147 9 residues pruned to eliminate duplicates Z: 6 8.937 1.869 0.071 0.827 1.000 0.600 O 1.505 Z: 9 4.626 1.814 0.586 0.166 0.625 0.125 CB 1.366 Z: 6 5.654 1.544 0.457 0.807 1.000 1.000 CB 0.860 Z: 6 5.071 1.698 0.705 0.746 0.800 0.600 CB 0.786 Z: 7 10.228 1.738 0.584 0.795 0.833 0.667 N 1.406 Z: 9 11.836 1.764 0.719 0.528 0.875 0.500 N 1.534 Z: 8 2.761 1.743 -0.067 0.298 0.571 0.429 O 1.407 Z: 6 2.392 1.724 0.122 0.266 0.600 0.400 CB 1.204 Z: 7 5.251 1.435 0.289 0.652 0.833 0.667 N 1.207 Z: 6 5.267 1.659 0.441 0.750 0.800 0.400 CB 0.986 6 residues pruned to eliminate duplicates Z: 9 7.752 1.879 1.026 0.621 0.750 0.500 CB 0.857 Z: 7 5.238 1.737 0.707 0.321 0.667 0.333 CB 1.318 Z: 8 6.506 1.913 0.513 0.374 0.714 0.429 CB 1.360 Z: 8 5.945 1.428 0.441 0.695 0.857 0.429 N 1.067 8 residues pruned to eliminate duplicates Z: 8 3.427 1.332 0.708 0.382 0.714 0.571 CB 0.903 Z: 7 4.695 1.903 0.181 0.282 0.833 0.500 CB 1.309 Z: 6 6.476 1.561 0.500 0.571 1.000 0.400 CB 1.154 Z: 8 10.662 1.634 0.797 0.849 1.000 0.714 CB 1.017 Z: 6 3.940 1.663 0.353 0.383 0.800 0.600 CB 1.108 Z: 7 6.349 1.709 0.136 0.817 0.833 0.667 N 1.216 Z: 8 3.470 1.791 0.668 0.162 0.571 0.286 CB 1.161 Z: 6 4.589 1.575 0.657 0.723 0.600 0.600 CA 1.072 Z: 6 5.922 1.671 0.889 0.295 0.800 0.800 O 1.320 Z: 6 3.979 1.800 0.664 0.322 0.600 0.200 N 1.204 Z: 6 3.663 1.727 -0.219 0.625 1.000 0.400 CB 1.079 Z: 6 4.159 1.878 0.270 0.421 0.600 0.200 N 1.411 Z: 6 3.934 1.590 0.703 0.773 0.600 0.400 CB 0.850 Z: 8 3.589 1.732 -0.033 0.325 0.714 0.429 O 1.375 Z: 6 4.284 1.644 0.196 0.378 0.800 0.400 N 1.388 Z: 7 2.910 1.646 0.559 0.141 0.667 0.167 O 1.084 Z: 7 5.561 1.818 0.214 0.475 0.667 0.500 CB 1.582 7 residues pruned to eliminate duplicates Z: 6 6.433 1.587 0.555 0.734 1.000 0.800 CB 0.945 Z: 6 2.611 1.916 -0.006 0.270 0.600 0.200 CB 1.328 6 residues pruned to eliminate duplicates Z: 7 7.230 1.765 0.682 0.605 0.667 0.500 N 1.350 Z: 6 6.904 1.438 0.501 0.677 1.000 0.800 CB 1.215 6 residues pruned to eliminate duplicates Z: 12 5.276 1.562 0.283 0.377 0.727 0.455 CB 1.245 7 residues pruned to eliminate duplicates Z: 6 2.893 1.568 -0.081 0.477 1.000 0.400 CB 0.919 6 1.751 1.261 -0.041 0.253 0.800 0.600 CB 1.075 ? 7 1.072 1.368 0.484 0.093 0.667 0.500 N 0.545 ? Z: 7 3.523 1.162 1.007 0.601 0.667 0.333 O 0.840 Z: 9 4.686 1.580 0.472 0.491 0.750 0.500 CB 0.958 Z: 6 4.561 1.471 0.534 0.437 0.800 0.600 CB 1.206 Z: 11 5.002 1.589 0.567 0.430 0.600 0.400 N 1.139 Z: 6 6.619 1.486 0.853 0.820 1.000 0.600 CB 0.814 Z: 7 5.024 1.687 0.518 0.455 0.667 0.333 CB 1.259 Z: 10 3.715 1.580 0.415 0.327 0.667 0.333 CB 1.005 Z: 6 7.096 1.338 0.942 0.761 1.000 0.600 CB 0.968 Z: 6 2.854 1.734 -0.223 0.362 0.800 0.400 CB 1.374 Z: 7 4.725 1.945 0.368 0.580 0.833 0.833 CB 0.806 Z: 7 5.638 1.547 0.876 0.584 0.833 0.500 N 0.878 Z: 6 4.156 1.541 0.028 0.526 1.000 0.600 CB 1.144 Z: 7 3.922 1.748 0.087 0.450 0.833 0.333 N 1.065 12 residues pruned to eliminate duplicates Z: 13 3.732 1.410 0.550 0.183 0.667 0.333 CB 1.082 Z: 8 5.455 1.491 0.970 0.334 0.714 0.571 O 1.178 Z: 7 2.696 1.383 0.579 0.362 0.833 0.500 CB 0.702 7 1.792 1.399 -0.006 0.270 0.667 0.333 CB 1.024 ? Z: 7 3.559 1.486 0.595 0.347 0.667 0.333 CB 1.086 Z: 7 2.842 1.644 0.574 0.219 0.667 0.167 CB 0.935 Z: 7 4.795 1.810 0.248 0.482 0.833 0.167 CB 1.059 Z: 6 2.136 1.339 0.182 0.306 0.800 0.600 CB 0.935 Z: 8 7.556 1.641 0.706 0.455 0.857 0.143 O 1.246 6 0.779 1.236 0.047 0.327 0.600 0.400 CB 0.543 ? Z: 6 3.165 1.601 0.810 0.100 0.600 0.200 C 1.357 Z: 14 4.687 1.742 0.232 0.288 0.615 0.231 CB 1.250 Z: 6 2.833 1.558 0.287 0.244 0.800 0.400 O 1.062 Z: 7 2.874 1.350 0.261 0.454 0.833 0.500 O 0.867 Z: 6 3.439 1.865 0.498 0.357 0.800 0.400 CB 0.803 6 0.861 1.300 0.149 0.120 0.400 0.400 CB 1.038 ? Using tripeptides from previous cycle as seeds Z: 8 9.161 1.944 -0.104 0.721 1.000 0.429 CB 1.627 7 residues pruned to eliminate duplicates Z: 7 5.561 1.677 0.414 0.668 0.833 0.500 CB 0.984 7 residues pruned to eliminate duplicates Z: 7 3.359 1.856 -0.041 0.249 0.833 0.167 CB 1.234 Z: 6 7.072 1.799 0.583 0.483 1.000 0.200 CB 1.129 7 residues pruned to eliminate duplicates Z: 7 4.474 1.788 0.351 0.513 0.833 0.500 CB 0.895 6 residues pruned to eliminate duplicates Z: 7 5.158 1.407 0.374 0.507 1.000 0.333 CB 1.082 Z: 8 5.287 1.432 0.559 0.692 1.000 0.429 CB 0.750 7 residues pruned to eliminate duplicates Z: 8 4.701 1.263 0.276 0.672 0.857 0.429 N 1.098 8 residues pruned to eliminate duplicates Z: 6 3.557 1.566 0.218 0.288 0.800 0.400 N 1.323 6 residues pruned to eliminate duplicates Z: 7 6.611 1.647 0.401 0.471 0.833 0.667 O 1.447 8 residues pruned to eliminate duplicates Z: 8 9.047 1.690 0.496 0.627 0.857 0.714 CB 1.400 Z: 6 8.205 1.803 0.586 0.548 0.800 0.600 N 1.531 6 residues pruned to eliminate duplicates Z: 7 6.302 1.861 0.477 0.395 0.667 0.333 O 1.568 7 residues pruned to eliminate duplicates Z: 6 5.313 1.903 0.455 0.442 0.600 0.200 O 1.519 6 residues pruned to eliminate duplicates Z: 6 5.809 1.613 0.724 0.373 1.000 0.000 CB 1.070 Z: 6 3.613 1.535 0.172 0.593 0.800 0.600 CB 1.028 6 residues pruned to eliminate duplicates Z: 8 4.163 1.588 0.642 0.320 0.571 0.143 CB 1.287 8 residues pruned to eliminate duplicates 6 1.200 1.313 0.246 0.100 0.800 0.600 CB 0.684 ? Z: 6 4.986 1.488 0.795 0.784 0.800 0.800 CB 0.813 5 residues pruned to eliminate duplicates Z: 7 10.910 1.718 0.738 0.759 1.000 0.500 CB 1.184 Z: 7 10.095 1.731 0.805 0.856 1.000 0.833 CB 0.973 6 residues pruned to eliminate duplicates Z: 10 8.747 1.604 0.600 0.772 0.889 0.556 CB 1.005 8 residues pruned to eliminate duplicates Z: 8 10.597 1.648 0.731 0.827 1.000 0.571 CB 1.058 8 residues pruned to eliminate duplicates Z: 9 9.133 1.675 0.661 0.773 1.000 0.625 CB 0.912 10 residues pruned to eliminate duplicates Z: 8 9.945 1.604 1.046 0.842 0.857 0.714 CB 0.996 8 residues pruned to eliminate duplicates Z: 9 3.710 2.050 0.287 0.142 0.500 0.250 CB 1.549 Z: 8 3.973 1.854 0.272 0.342 0.571 0.429 CB 1.323 6 1.717 1.649 -0.116 0.326 0.600 0.200 CB 1.062 ? Z: 7 6.358 2.072 0.058 0.634 0.833 0.667 CB 1.253 16 residues pruned to eliminate duplicates Z: 9 10.891 1.764 0.628 0.835 0.875 0.625 CB 1.147 Z: 8 6.839 1.702 0.286 0.786 0.857 0.571 O 1.072 8 residues pruned to eliminate duplicates Z: 10 4.498 1.640 0.469 0.271 0.667 0.444 CB 1.210 Z: 12 8.007 1.665 0.162 0.486 0.909 0.636 O 1.391 Z: 6 5.152 2.063 -0.051 0.329 0.800 0.400 O 1.773 7 residues pruned to eliminate duplicates Z: 6 7.151 1.829 0.541 0.746 0.600 0.000 O 1.518 5 residues pruned to eliminate duplicates Z: 6 6.461 1.608 0.919 0.525 0.800 0.600 CB 1.141 Z: 6 5.125 1.412 0.777 0.493 0.800 0.400 CB 1.150 6 residues pruned to eliminate duplicates Z: 6 4.931 1.354 1.093 0.640 0.800 0.400 CB 0.853 6 residues pruned to eliminate duplicates Z: 6 11.498 1.898 0.743 0.635 0.800 0.600 O 1.711 6 residues pruned to eliminate duplicates Z: 7 7.037 1.931 0.333 0.528 0.667 0.667 N 1.628 7 residues pruned to eliminate duplicates Z: 7 7.720 1.840 0.790 0.534 0.667 0.500 N 1.388 7 residues pruned to eliminate duplicates Z: 8 4.281 1.828 0.907 0.269 0.429 0.286 CB 1.409 8 residues pruned to eliminate duplicates Z: 6 7.323 1.638 0.576 0.623 1.000 0.000 O 1.129 Z: 6 5.107 1.580 0.316 0.869 1.000 0.600 O 0.802 6 residues pruned to eliminate duplicates Z: 9 6.226 1.650 0.401 0.584 0.750 0.750 O 1.171 6 residues pruned to eliminate duplicates Z: 10 27.066 2.368 0.662 0.776 1.000 0.667 CB 1.796 10 residues pruned to eliminate duplicates Z: 9 20.038 2.496 0.379 0.714 1.000 0.875 O 1.695 9 residues pruned to eliminate duplicates Z: 12 12.948 2.278 0.563 0.418 0.727 0.364 CB 1.643 13 residues pruned to eliminate duplicates Z: 11 18.067 2.314 0.321 0.750 0.900 0.800 O 1.661 11 residues pruned to eliminate duplicates Z: 11 10.490 2.347 0.247 0.322 0.700 0.400 CB 1.970 11 residues pruned to eliminate duplicates Z: 9 12.758 2.380 0.116 0.558 0.875 0.500 O 1.834 9 residues pruned to eliminate duplicates Z: 10 13.529 2.351 0.214 0.437 0.889 0.556 O 1.896 10 residues pruned to eliminate duplicates Z: 10 12.178 2.319 0.344 0.449 0.778 0.667 O 1.764 10 residues pruned to eliminate duplicates Z: 14 17.219 2.092 0.591 0.578 0.846 0.692 CB 1.573 Z: 7 16.565 2.476 0.087 0.785 1.000 0.500 O 1.956 7 residues pruned to eliminate duplicates Z: 8 17.083 2.354 0.398 0.749 0.857 0.571 O 1.833 7 residues pruned to eliminate duplicates Z: 8 18.560 2.425 0.256 0.808 1.000 0.857 CB 1.761 9 residues pruned to eliminate duplicates Z: 8 13.194 2.298 0.177 0.703 1.000 0.429 CB 1.533 7 residues pruned to eliminate duplicates Z: 6 10.384 2.427 0.387 0.696 0.600 0.600 CB 1.922 6 residues pruned to eliminate duplicates Z: 9 12.579 2.183 0.334 0.530 0.875 0.500 CB 1.694 9 residues pruned to eliminate duplicates Z: 6 7.801 1.948 0.411 0.492 1.000 0.400 CB 1.280 Z: 7 6.929 1.892 0.533 0.475 0.833 0.500 N 1.201 13 residues pruned to eliminate duplicates Z: 6 5.780 1.946 0.128 0.483 1.000 0.800 CB 1.197 11 residues pruned to eliminate duplicates Z: 6 4.909 1.607 0.320 0.424 1.000 0.600 CB 1.121 Z: 9 10.663 1.986 0.633 0.603 0.875 0.625 CB 1.205 6 residues pruned to eliminate duplicates Z: 8 14.092 1.767 0.846 0.782 1.000 0.429 CB 1.274 8 residues pruned to eliminate duplicates Z: 7 4.791 1.685 0.372 0.672 0.667 0.333 CB 1.083 7 residues pruned to eliminate duplicates Z: 11 7.338 1.670 0.333 0.556 0.800 0.600 CB 1.233 11 residues pruned to eliminate duplicates Z: 7 6.463 1.749 0.750 0.395 1.000 0.500 CB 0.963 Z: 7 7.526 1.789 0.592 0.625 0.833 0.667 CB 1.151 Z: 7 8.628 1.839 0.392 0.820 1.000 0.833 CB 1.043 7 residues pruned to eliminate duplicates Z: 6 8.259 2.147 0.087 0.729 1.000 0.800 CB 1.288 Z: 7 4.045 1.944 -0.290 0.598 1.000 0.500 CB 1.089 7 residues pruned to eliminate duplicates Z: 6 7.269 1.926 0.330 0.490 0.800 0.600 CB 1.602 5 residues pruned to eliminate duplicates Z: 11 9.638 1.751 0.323 0.771 0.900 0.500 CB 1.150 15 residues pruned to eliminate duplicates 180 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 8 E: 8 F: 6 G: 7 H: 9 I: 6 J: 7 K: 8 L: 7 M: 12 N: 6 O: 9 P: 10 Q: 10 R: 6 S: 9 T: 10 U: 10 V: 13 CC for partial structure against native data = 11.66 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.567, Connect. = 0.657 for dens.mod. cycle 1 = 0.300, Contrast = 0.656, Connect. = 0.673 for dens.mod. cycle 2 = 0.300, Contrast = 0.674, Connect. = 0.702 for dens.mod. cycle 3 = 0.300, Contrast = 0.659, Connect. = 0.710 for dens.mod. cycle 4 = 0.300, Contrast = 0.650, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.641, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.636, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.630, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.626, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.621, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2003 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 518 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 15.743 2.382 0.430 0.611 0.857 0.571 O 1.834 B: 9 19.119 2.291 0.607 0.707 0.875 0.500 CB 1.738 8 residues pruned to eliminate duplicates C: 6 3.046 2.420 0.126 0.241 0.400 0.400 CB 1.687 D: 10 12.584 2.222 0.278 0.734 0.778 0.778 CB 1.540 E: 6 4.022 2.475 -0.242 0.602 0.800 0.400 CB 1.087 F: 6 8.071 1.895 0.687 0.700 0.800 0.400 O 1.175 G: 6 5.304 1.730 1.098 0.646 0.800 0.400 CB 0.712 H: 6 7.206 2.299 0.316 0.755 0.800 0.600 CB 1.060 I: 9 3.202 1.579 0.433 0.180 0.625 0.375 O 1.177 J: 11 8.482 1.879 0.361 0.422 0.800 0.400 N 1.423 K: 8 5.595 1.941 0.445 0.480 0.714 0.429 CB 1.077 L: 10 2.890 1.827 -0.091 0.196 0.556 0.444 CB 1.501 M: 6 5.712 2.093 0.265 0.338 0.600 0.400 CB 1.919 N: 8 11.311 1.934 0.663 0.775 0.857 0.714 CB 1.216 O: 7 2.682 1.799 -0.068 0.319 0.667 0.500 CB 1.196 P: 9 2.448 1.760 0.108 0.266 0.625 0.500 CB 0.927 Q: 6 4.195 1.734 0.611 0.295 0.800 0.600 N 1.056 R: 12 6.145 1.838 0.427 0.370 0.545 0.364 CB 1.489 S: 11 23.263 2.155 0.848 0.727 0.900 0.900 CB 1.672 9 residues pruned to eliminate duplicates T: 7 6.949 1.887 0.672 0.781 0.833 0.667 CB 0.842 U: 6 4.853 1.637 0.322 0.520 0.800 0.400 CB 1.229 V: 10 6.991 2.048 0.339 0.409 0.889 0.556 CB 1.052 14 residues pruned to eliminate duplicates W: 6 3.581 2.132 -0.020 0.400 0.800 0.800 CB 1.065 X: 7 2.788 1.835 0.077 0.438 0.500 0.333 CB 1.228 Y: 9 10.197 2.248 0.187 0.659 0.875 0.875 CB 1.332 16 residues pruned to eliminate duplicates Z: 6 2.052 1.681 0.751 0.100 0.400 0.200 CB 1.299 Z: 9 3.984 1.709 0.321 0.198 0.750 0.375 CB 1.192 Z: 7 6.608 1.897 0.181 0.557 0.833 0.833 O 1.367 8 residues pruned to eliminate duplicates Z: 6 2.727 1.534 0.102 0.436 0.600 0.400 N 1.284 Z: 6 2.275 1.417 0.236 0.419 0.600 0.600 CB 1.054 Z: 6 2.653 2.002 0.097 0.210 0.600 0.400 CB 1.269 8 residues pruned to eliminate duplicates Z: 8 4.553 1.801 0.288 0.259 0.714 0.429 CB 1.370 Z: 9 10.501 2.257 0.367 0.709 0.875 0.875 CB 1.138 8 residues pruned to eliminate duplicates Z: 6 6.353 2.131 -0.013 0.415 0.800 0.400 N 1.844 Z: 6 10.321 1.677 0.458 0.849 1.000 0.800 CB 1.398 Z: 7 4.942 1.803 0.004 0.463 0.833 0.833 CB 1.390 Z: 6 3.375 1.847 0.341 0.426 0.600 0.200 CB 1.096 Z: 10 5.371 1.448 0.384 0.354 0.889 0.444 N 1.177 Z: 7 9.171 1.615 0.631 0.697 1.000 0.667 CB 1.188 Z: 7 2.932 1.560 0.092 0.252 0.833 0.667 O 1.120 Z: 8 4.273 1.806 0.138 0.327 0.714 0.286 CB 1.331 7 residues pruned to eliminate duplicates Z: 8 3.940 1.528 0.323 0.500 0.714 0.571 CB 1.031 Z: 6 2.991 1.652 0.495 0.202 0.600 0.400 CB 1.285 Z: 10 2.223 1.373 0.332 0.194 0.556 0.222 O 1.051 Z: 8 5.029 1.652 0.524 0.289 0.714 0.429 O 1.339 Z: 10 6.358 1.838 0.361 0.200 0.778 0.222 CB 1.555 8 residues pruned to eliminate duplicates Z: 9 3.634 1.735 0.075 0.273 0.750 0.375 CB 1.188 7 residues pruned to eliminate duplicates Z: 10 3.681 1.716 0.321 0.146 0.778 0.333 CB 1.078 6 1.217 1.395 0.458 0.330 0.600 0.200 CB 0.537 ? Z: 8 2.841 1.700 0.085 0.102 0.857 0.429 CB 1.129 Z: 6 8.544 1.665 0.494 0.692 1.000 0.800 CB 1.289 Z: 9 6.306 1.614 0.474 0.697 0.875 0.750 CB 0.895 Z: 9 4.380 1.701 0.440 0.229 0.750 0.375 CB 1.156 8 residues pruned to eliminate duplicates Z: 6 2.880 1.477 0.513 0.290 0.600 0.400 CB 1.216 Z: 8 7.213 1.847 0.411 0.485 0.857 0.714 CB 1.239 9 residues pruned to eliminate duplicates Z: 6 5.182 1.191 0.549 0.700 1.000 0.800 N 1.047 6 1.145 1.640 0.091 0.296 0.400 0.400 CB 0.899 ? Z: 6 2.961 1.823 0.317 0.212 0.600 0.400 CB 1.292 Z: 7 5.402 1.766 0.630 0.397 0.667 0.500 O 1.281 Z: 6 5.069 1.535 0.703 0.704 0.800 0.600 CB 0.900 6 1.916 1.577 0.516 0.302 0.800 0.200 CB 0.558 ? Z: 6 3.083 1.416 0.260 0.501 0.800 0.200 O 0.965 Z: 6 2.675 1.421 0.583 0.260 0.600 0.400 CB 1.166 Z: 7 2.050 1.296 0.174 0.236 0.833 0.500 O 0.897 6 1.396 1.431 0.419 0.376 0.600 0.400 CB 0.585 ? Z: 6 3.375 1.517 0.232 0.299 0.800 0.400 CB 1.263 Z: 8 2.263 1.510 0.224 0.426 0.857 0.571 CB 0.583 6 1.478 1.134 0.469 0.186 0.800 0.200 N 0.724 ? 6 1.852 1.430 0.577 0.206 0.600 0.200 CB 0.867 ? Z: 7 4.945 1.482 0.886 0.243 0.833 0.333 O 1.167 6 residues pruned to eliminate duplicates Z: 8 9.577 1.786 0.632 0.771 1.000 0.857 CB 0.977 Z: 6 4.561 1.507 0.553 0.442 0.800 0.400 O 1.156 Z: 9 16.715 2.310 0.187 0.830 0.875 0.750 CB 1.851 19 residues pruned to eliminate duplicates Z: 9 7.541 1.739 0.064 0.492 1.000 0.625 CB 1.452 8 residues pruned to eliminate duplicates Z: 7 3.567 1.613 0.426 0.458 0.500 0.333 CB 1.321 6 1.728 1.372 -0.120 0.258 0.800 0.400 N 1.056 ? Z: 9 6.637 1.725 0.419 0.702 0.875 0.750 CB 0.912 9 residues pruned to eliminate duplicates Z: 7 3.244 1.418 0.386 0.228 0.833 0.667 CB 1.111 Z: 7 2.691 1.572 0.136 0.336 0.667 0.500 CB 1.104 Z: 8 3.073 1.448 0.106 0.394 0.714 0.571 O 1.135 4 residues pruned to eliminate duplicates Z: 6 3.181 1.796 0.346 0.251 0.600 0.200 O 1.307 Z: 8 2.404 1.324 0.425 0.106 0.714 0.429 N 1.113 6 1.395 1.093 0.608 0.381 0.800 0.400 CB 0.504 ? Z: 12 4.021 1.516 0.379 0.347 0.727 0.636 CB 0.942 Z: 7 7.642 1.825 0.645 0.453 0.833 0.333 N 1.309 7 1.778 1.717 0.598 0.118 0.333 0.167 CB 1.284 ? Z: 6 3.027 1.429 0.491 0.397 0.600 0.400 CB 1.181 7 1.020 1.349 0.098 0.094 0.500 0.500 CB 0.946 ? Z: 10 3.194 1.168 0.180 0.427 0.889 0.444 CB 0.938 Z: 7 3.771 1.566 1.066 0.745 1.000 0.667 CB 0.382 Z: 6 2.694 1.636 0.494 0.141 0.600 0.600 N 1.280 Z: 6 7.378 1.555 0.908 0.670 0.800 0.600 N 1.188 Z: 10 2.757 1.241 0.416 0.206 0.667 0.556 N 1.111 Using tripeptides from previous cycle as seeds Z: 6 5.839 1.995 0.228 0.382 0.800 0.600 CB 1.511 Z: 8 5.717 1.495 0.843 0.430 0.714 0.286 O 1.181 8 residues pruned to eliminate duplicates Z: 6 11.736 1.699 0.890 0.757 1.000 0.800 N 1.301 6 residues pruned to eliminate duplicates Z: 6 6.843 1.730 0.785 0.616 0.800 0.600 CB 1.110 Z: 6 6.693 1.471 0.576 0.728 1.000 0.600 N 1.051 5 residues pruned to eliminate duplicates Z: 6 6.996 1.573 0.337 0.762 1.000 0.800 CB 1.178 6 residues pruned to eliminate duplicates Z: 6 3.741 1.774 0.064 0.466 0.600 0.400 CB 1.529 Z: 6 2.374 1.535 0.487 0.100 0.600 0.400 N 1.292 Z: 11 7.806 1.569 0.397 0.712 0.900 0.600 CB 1.032 Z: 6 5.876 1.945 0.297 0.803 0.800 0.400 CB 1.000 Z: 6 10.880 1.909 0.655 0.753 1.000 0.200 CB 1.229 6 residues pruned to eliminate duplicates Z: 9 8.473 1.546 0.789 0.827 0.750 0.375 CB 1.088 7 residues pruned to eliminate duplicates Z: 8 5.267 1.537 0.357 0.731 0.857 0.714 CB 0.905 8 residues pruned to eliminate duplicates Z: 7 3.157 1.697 0.111 0.225 0.667 0.500 N 1.415 Z: 6 5.338 1.669 0.415 0.593 0.800 0.400 O 1.156 13 residues pruned to eliminate duplicates Z: 8 3.424 1.660 0.044 0.365 0.857 0.429 CB 1.007 8 residues pruned to eliminate duplicates Z: 6 4.069 2.178 -0.285 0.243 0.800 0.200 CB 1.963 7 residues pruned to eliminate duplicates Z: 8 5.931 1.434 0.303 0.740 1.000 0.571 CB 0.967 Z: 6 4.474 1.588 1.064 0.567 0.800 0.200 CB 0.715 6 residues pruned to eliminate duplicates Z: 6 5.028 1.721 0.496 0.617 0.800 0.400 CB 0.978 6 residues pruned to eliminate duplicates Z: 9 5.624 1.920 0.246 0.243 0.750 0.375 O 1.492 9 residues pruned to eliminate duplicates Z: 7 12.366 2.142 0.250 0.483 1.000 0.500 O 1.918 8 residues pruned to eliminate duplicates Z: 6 8.379 2.212 -0.030 0.382 1.000 0.600 O 1.980 6 residues pruned to eliminate duplicates Z: 9 5.477 2.009 0.020 0.394 0.625 0.500 O 1.690 9 residues pruned to eliminate duplicates Z: 8 6.273 2.092 0.360 0.346 0.571 0.429 O 1.724 8 residues pruned to eliminate duplicates 8 1.940 1.462 0.289 0.318 0.429 0.286 O 1.110 ? Z: 11 4.610 1.756 0.406 0.455 0.400 0.000 N 1.546 11 residues pruned to eliminate duplicates Z: 8 4.771 1.685 0.477 0.443 0.714 0.286 CB 1.075 9 residues pruned to eliminate duplicates Z: 7 4.216 1.595 0.822 0.375 0.500 0.333 CB 1.354 7 residues pruned to eliminate duplicates Z: 6 4.131 1.785 0.421 0.423 0.600 0.400 CB 1.316 6 residues pruned to eliminate duplicates Z: 11 5.870 1.802 0.375 0.504 0.500 0.300 CB 1.491 Z: 6 4.021 1.653 0.021 0.833 0.800 0.800 O 0.999 4 residues pruned to eliminate duplicates Z: 7 9.764 2.345 -0.100 0.790 1.000 0.500 CB 1.464 Z: 9 15.977 2.408 0.505 0.527 0.750 0.375 O 2.022 7 residues pruned to eliminate duplicates Z: 10 23.534 2.346 0.395 0.876 1.000 1.000 CB 1.742 20 residues pruned to eliminate duplicates Z: 11 23.088 2.183 0.650 0.709 1.000 0.800 CB 1.677 11 residues pruned to eliminate duplicates Z: 6 19.331 2.789 0.273 0.645 1.000 0.800 CB 2.126 6 residues pruned to eliminate duplicates Z: 6 23.278 2.728 0.415 0.737 1.000 0.800 CB 2.180 6 residues pruned to eliminate duplicates Z: 13 12.554 2.034 0.566 0.439 0.833 0.500 CB 1.455 13 residues pruned to eliminate duplicates Z: 8 15.036 2.521 0.482 0.533 0.714 0.571 CB 2.061 8 residues pruned to eliminate duplicates Z: 8 18.212 2.239 0.610 0.739 1.000 0.714 CB 1.542 6 residues pruned to eliminate duplicates Z: 8 21.613 2.208 0.544 0.847 1.000 0.714 O 1.778 8 residues pruned to eliminate duplicates Z: 9 13.837 2.124 0.288 0.741 0.875 0.500 O 1.646 9 residues pruned to eliminate duplicates Z: 9 8.647 2.153 0.314 0.548 0.750 0.250 CB 1.375 9 residues pruned to eliminate duplicates Z: 8 16.609 2.190 0.480 0.805 1.000 0.571 CB 1.484 8 residues pruned to eliminate duplicates Z: 8 17.055 2.215 0.605 0.844 0.857 0.714 CB 1.575 8 residues pruned to eliminate duplicates Z: 6 4.025 1.431 0.611 0.498 0.800 0.200 CB 0.978 Z: 6 6.743 1.634 0.608 0.648 0.800 0.600 CB 1.250 6 residues pruned to eliminate duplicates Z: 6 13.972 2.163 0.649 0.794 0.800 0.400 CB 1.692 Z: 6 11.282 2.114 0.598 0.587 0.800 0.600 CB 1.718 5 residues pruned to eliminate duplicates Z: 6 12.055 2.053 0.426 0.751 1.000 0.600 CB 1.473 5 residues pruned to eliminate duplicates Z: 8 7.512 1.742 0.300 0.712 0.857 0.571 CB 1.207 8 residues pruned to eliminate duplicates Z: 9 6.791 1.823 0.116 0.669 1.000 0.250 CB 1.010 14 residues pruned to eliminate duplicates Z: 6 3.870 1.496 0.381 0.644 0.800 0.600 CB 0.916 6 residues pruned to eliminate duplicates Z: 11 12.333 1.924 0.632 0.678 0.900 0.700 CB 1.172 Z: 8 16.584 2.173 0.450 0.780 1.000 0.714 CB 1.555 9 residues pruned to eliminate duplicates Z: 6 10.321 2.478 0.063 0.666 0.800 0.600 CB 1.878 6 residues pruned to eliminate duplicates Z: 6 7.251 2.388 -0.257 0.659 0.800 0.600 CB 1.972 6 residues pruned to eliminate duplicates Z: 8 12.378 2.185 0.076 0.668 1.000 0.857 CB 1.702 8 residues pruned to eliminate duplicates Z: 8 2.732 1.464 0.258 0.235 0.571 0.143 O 1.335 8 residues pruned to eliminate duplicates Z: 8 2.100 1.630 0.274 0.295 0.571 0.286 CB 0.842 Z: 6 7.918 2.054 0.462 0.687 0.800 0.600 CB 1.242 6 residues pruned to eliminate duplicates Z: 12 5.143 1.776 0.307 0.295 0.636 0.364 CB 1.320 12 residues pruned to eliminate duplicates Z: 7 8.397 1.873 0.402 0.807 1.000 0.833 CB 0.998 7 residues pruned to eliminate duplicates Z: 10 11.221 1.793 0.458 0.810 0.889 0.667 CB 1.228 13 residues pruned to eliminate duplicates Z: 9 8.146 1.785 0.314 0.820 0.875 0.750 CB 1.063 9 residues pruned to eliminate duplicates Z: 6 3.929 1.884 0.524 0.613 0.400 0.200 CB 1.375 6 residues pruned to eliminate duplicates Z: 7 6.763 1.837 0.546 0.452 0.667 0.167 CB 1.531 Z: 8 9.991 1.856 0.437 0.846 0.857 0.571 CB 1.227 8 residues pruned to eliminate duplicates Z: 8 5.207 1.480 0.640 0.417 0.714 0.286 C 1.238 182 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 7 D: 6 E: 9 F: 9 G: 7 H: 10 I: 10 J: 6 K: 6 L: 8 M: 8 N: 8 O: 8 P: 8 Q: 13 R: 10 S: 10 T: 6 U: 10 V: 9 CC for partial structure against native data = 12.80 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.563, Connect. = 0.660 for dens.mod. cycle 1 = 0.300, Contrast = 0.647, Connect. = 0.679 for dens.mod. cycle 2 = 0.300, Contrast = 0.669, Connect. = 0.706 for dens.mod. cycle 3 = 0.300, Contrast = 0.653, Connect. = 0.713 for dens.mod. cycle 4 = 0.300, Contrast = 0.644, Connect. = 0.717 for dens.mod. cycle 5 = 0.300, Contrast = 0.637, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.632, Connect. = 0.723 for dens.mod. cycle 7 = 0.300, Contrast = 0.628, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.623, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.620, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2013 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 496 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 13.225 2.314 0.203 0.732 1.000 0.800 O 1.726 B: 7 11.173 2.042 1.001 0.725 0.833 0.500 CB 1.093 C: 7 4.097 1.815 0.722 0.192 0.667 0.167 CB 1.160 D: 11 9.571 2.028 0.723 0.269 0.700 0.300 CB 1.609 E: 12 10.667 1.845 0.356 0.704 0.818 0.545 CB 1.305 F: 6 2.316 1.984 -0.125 0.345 0.600 0.600 CB 1.178 G: 9 5.696 2.123 0.247 0.747 0.625 0.500 CB 0.976 H: 8 12.744 2.461 0.432 0.692 1.000 0.857 CB 1.146 I: 7 12.861 2.123 0.646 0.655 0.833 0.500 CB 1.561 7 residues pruned to eliminate duplicates J: 6 5.064 1.800 0.527 0.420 0.600 0.600 O 1.492 K: 6 3.946 2.016 0.168 0.300 0.600 0.600 O 1.561 L: 6 5.855 1.934 0.493 0.296 0.800 0.400 CB 1.424 M: 10 9.872 1.866 0.592 0.725 0.889 0.444 CB 1.017 9 residues pruned to eliminate duplicates 6 1.174 2.369 -0.497 0.824 1.000 0.800 CB 0.333 ? N: 8 4.417 1.818 0.465 0.317 0.571 0.429 CB 1.343 O: 6 10.046 1.733 0.573 0.601 1.000 0.400 CB 1.497 P: 6 4.894 2.148 0.066 0.441 0.600 0.400 CB 1.693 6 1.882 1.662 -0.060 0.223 0.800 0.600 CB 0.931 ? Q: 6 8.670 2.140 0.462 0.733 0.800 0.800 CB 1.257 6 residues pruned to eliminate duplicates R: 9 6.953 1.817 0.593 0.539 0.625 0.250 CB 1.307 9 residues pruned to eliminate duplicates S: 6 5.273 1.829 0.214 0.426 0.800 0.400 CB 1.433 T: 10 4.367 1.839 0.202 0.216 0.778 0.333 CB 1.183 U: 6 3.810 1.714 0.537 0.238 0.600 0.200 O 1.461 V: 6 6.584 1.456 1.519 0.370 1.000 0.400 N 0.923 W: 11 10.220 1.800 0.574 0.625 0.800 0.600 CB 1.268 11 residues pruned to eliminate duplicates X: 7 3.214 1.692 1.112 0.248 0.500 0.500 CB 0.982 Y: 6 4.732 1.984 -0.096 0.377 0.800 0.200 CB 1.681 Z: 8 10.556 1.795 0.400 0.838 1.000 0.714 CB 1.186 Z: 7 5.502 1.599 0.627 0.425 0.667 0.500 N 1.401 Z: 7 3.151 1.446 -0.086 0.457 1.000 0.333 N 1.017 Z: 6 9.916 1.778 0.509 0.602 1.000 0.400 N 1.500 6 residues pruned to eliminate duplicates Z: 6 2.560 1.725 0.124 0.301 0.600 0.400 CB 1.229 7 1.985 1.309 -0.154 0.653 0.833 0.667 CB 0.763 ? Z: 6 5.306 1.780 0.330 0.435 0.800 0.800 N 1.340 Z: 9 26.570 2.228 0.633 0.873 1.000 0.750 O 1.881 6 residues pruned to eliminate duplicates Z: 8 5.564 1.684 0.135 0.434 0.857 0.714 N 1.374 Z: 8 5.334 1.549 0.408 0.324 0.857 0.571 CB 1.310 Z: 6 2.585 2.015 -0.015 0.461 0.400 0.400 O 1.516 Z: 6 4.037 1.724 0.055 0.442 0.800 0.800 CB 1.316 6 1.934 1.767 0.303 0.303 0.400 0.400 CB 1.170 ? Z: 11 9.889 1.881 0.610 0.438 0.800 0.600 CB 1.377 Z: 6 3.777 1.647 0.520 0.286 0.600 0.400 N 1.432 Z: 7 5.637 1.435 0.552 0.640 1.000 0.667 O 0.906 Z: 7 12.065 2.161 0.715 0.375 0.833 0.500 CB 1.822 Z: 8 10.640 1.994 -0.023 0.711 1.000 0.714 O 1.705 Z: 6 5.029 1.631 0.715 0.505 0.600 0.200 N 1.333 Z: 9 6.636 1.976 0.115 0.406 0.750 0.375 CB 1.567 20 residues pruned to eliminate duplicates Z: 6 5.392 1.933 0.380 0.422 0.800 0.400 CB 1.225 Z: 8 4.449 1.298 1.001 0.281 0.714 0.429 N 1.161 Z: 6 4.488 1.824 -0.100 0.587 0.800 0.800 CB 1.405 Z: 6 5.317 1.645 0.640 0.296 0.800 0.400 O 1.384 Z: 7 5.464 1.713 0.739 0.231 0.667 0.500 N 1.536 Z: 6 4.498 1.520 0.570 0.457 0.800 0.200 O 1.101 Z: 6 3.170 1.335 0.459 0.733 0.800 0.600 N 0.738 6 1.727 1.264 0.045 0.299 0.800 0.400 O 0.914 ? Z: 7 7.593 1.839 1.005 0.582 0.667 0.500 N 1.165 Z: 6 12.553 2.082 0.582 0.689 1.000 0.600 CB 1.433 7 residues pruned to eliminate duplicates Z: 7 6.925 1.497 0.377 0.591 1.000 0.333 CB 1.257 Z: 7 4.727 1.869 0.048 0.367 0.833 0.667 CB 1.364 Z: 8 2.803 1.700 0.402 0.308 0.429 0.429 CB 1.284 6 1.974 1.610 0.178 0.192 0.600 0.200 CB 1.121 ? Z: 10 3.130 1.534 0.211 0.213 0.667 0.556 N 1.181 Z: 10 18.512 2.265 0.574 0.764 0.778 0.556 CB 1.759 10 residues pruned to eliminate duplicates Z: 8 10.489 1.768 0.792 0.617 0.857 0.571 CB 1.307 Z: 7 3.507 1.305 0.496 0.325 0.833 0.500 CB 1.067 Z: 9 11.449 2.292 0.034 0.563 0.875 0.625 O 1.836 7 residues pruned to eliminate duplicates Z: 6 16.086 2.307 1.007 0.430 1.000 0.600 CB 1.671 Z: 7 10.103 1.996 0.096 0.743 1.000 0.667 O 1.516 Z: 6 6.894 1.983 1.357 0.371 0.600 0.400 CB 1.262 Z: 6 3.099 1.928 0.209 0.184 0.600 0.400 O 1.449 Z: 7 2.352 1.718 0.775 0.083 0.500 0.333 N 1.080 Z: 6 2.415 1.468 -0.069 0.300 0.800 0.600 CB 1.236 Z: 6 5.577 1.859 0.135 0.399 1.000 0.600 O 1.315 5 residues pruned to eliminate duplicates Z: 6 2.570 1.197 0.587 0.415 0.600 0.600 CB 1.102 Z: 12 3.020 1.683 -0.107 0.336 0.727 0.364 CB 0.996 Z: 13 3.457 1.545 0.423 0.205 0.500 0.250 CB 1.289 Z: 6 4.430 1.359 0.577 0.494 0.800 0.600 N 1.163 Z: 6 2.669 1.132 0.859 0.691 0.800 0.400 O 0.595 Z: 6 2.692 1.639 0.229 0.100 0.800 0.400 O 1.245 Z: 7 4.126 1.866 0.453 0.338 0.833 0.500 CB 0.889 Z: 6 3.117 1.187 0.491 0.471 0.800 0.400 N 1.014 Z: 6 4.700 1.226 0.649 0.736 1.000 0.400 CB 0.842 Z: 7 3.289 1.408 0.292 0.307 0.833 0.500 CB 1.097 Z: 7 2.798 1.202 0.457 0.402 1.000 0.333 N 0.723 Z: 7 3.519 1.374 0.557 0.293 0.667 0.500 CB 1.270 Z: 6 3.747 1.821 0.274 0.262 0.800 0.600 CB 1.185 Z: 6 10.229 1.861 0.879 0.711 0.800 0.800 N 1.349 Using tripeptides from previous cycle as seeds Z: 7 2.865 2.016 0.237 0.174 0.667 0.167 CB 1.045 7 residues pruned to eliminate duplicates Z: 6 5.829 2.114 0.041 0.330 0.800 0.400 CB 1.783 5 residues pruned to eliminate duplicates 6 1.876 1.476 0.234 0.172 0.600 0.600 CB 1.142 ? Z: 8 5.451 1.721 0.031 0.534 0.857 0.429 CB 1.310 Z: 8 6.643 1.387 0.440 0.574 1.000 0.429 N 1.170 8 residues pruned to eliminate duplicates Z: 6 6.673 1.589 0.304 0.453 1.000 0.800 CB 1.511 6 1.981 1.539 0.254 0.181 0.600 0.200 N 1.123 ? Z: 7 5.430 1.705 0.172 0.375 1.000 0.500 CB 1.268 Z: 6 4.443 2.010 -0.251 0.492 0.800 0.800 CB 1.664 6 residues pruned to eliminate duplicates Z: 7 3.117 1.465 0.311 0.572 1.000 0.167 CB 0.618 7 residues pruned to eliminate duplicates Z: 7 4.140 1.533 0.428 0.593 0.667 0.500 CB 1.060 7 residues pruned to eliminate duplicates Z: 9 7.208 1.763 0.816 0.543 0.875 0.500 CB 0.872 Z: 6 8.702 1.791 1.030 0.754 0.800 0.600 CB 1.067 4 residues pruned to eliminate duplicates Z: 8 7.759 1.912 0.538 0.786 0.857 0.714 CB 0.905 8 residues pruned to eliminate duplicates Z: 10 7.017 1.586 0.726 0.558 0.778 0.444 N 1.038 10 residues pruned to eliminate duplicates Z: 6 2.988 2.247 -0.161 0.129 0.600 0.200 CB 1.876 7 residues pruned to eliminate duplicates Z: 6 6.156 1.694 0.894 0.540 0.800 0.200 CB 1.032 5 residues pruned to eliminate duplicates Z: 9 6.583 1.557 0.172 0.673 1.000 0.500 O 1.087 Z: 6 4.023 1.740 0.003 0.677 1.000 0.200 CB 0.876 6 residues pruned to eliminate duplicates Z: 8 3.371 1.651 0.018 0.486 0.714 0.429 CB 1.075 8 residues pruned to eliminate duplicates Z: 6 5.742 1.622 0.692 0.329 0.800 0.600 N 1.411 Z: 8 4.758 1.569 0.601 0.473 0.714 0.286 CB 1.030 Z: 7 4.635 1.877 0.089 0.608 0.500 0.500 CB 1.670 7 residues pruned to eliminate duplicates Z: 6 4.509 2.057 0.405 0.621 0.400 0.400 CB 1.556 6 residues pruned to eliminate duplicates Z: 6 4.075 1.947 0.667 0.361 0.400 0.400 N 1.631 6 residues pruned to eliminate duplicates Z: 6 4.371 2.067 0.568 0.595 0.400 0.400 CB 1.377 6 residues pruned to eliminate duplicates Z: 8 5.573 1.671 0.354 0.553 0.714 0.571 O 1.238 8 residues pruned to eliminate duplicates Z: 10 18.347 2.461 0.565 0.595 0.889 0.444 CB 1.631 10 residues pruned to eliminate duplicates Z: 10 7.389 2.428 0.460 0.264 0.556 0.333 CB 1.637 10 residues pruned to eliminate duplicates Z: 6 10.000 2.660 -0.145 0.544 1.000 0.800 CB 1.883 6 residues pruned to eliminate duplicates Z: 11 13.384 2.409 0.316 0.429 0.700 0.500 CB 2.054 11 residues pruned to eliminate duplicates Z: 7 12.716 2.668 0.113 0.522 0.833 0.667 CB 2.052 7 residues pruned to eliminate duplicates Z: 12 24.589 2.350 0.821 0.624 0.909 0.364 CB 1.696 Z: 11 24.791 2.414 0.622 0.589 1.000 0.500 CB 1.840 18 residues pruned to eliminate duplicates Z: 11 22.760 2.326 0.567 0.722 1.000 0.700 CB 1.617 11 residues pruned to eliminate duplicates Z: 7 5.314 1.941 0.470 0.333 0.833 0.667 CB 1.096 Z: 7 7.636 1.663 0.616 0.680 0.833 0.667 CB 1.179 7 residues pruned to eliminate duplicates Z: 8 6.616 1.465 0.586 0.547 0.857 0.429 N 1.199 8 residues pruned to eliminate duplicates Z: 6 4.498 1.746 0.851 0.404 0.600 0.200 O 1.148 Z: 8 11.015 1.752 0.569 0.737 0.857 0.429 N 1.428 Z: 8 7.099 1.693 0.387 0.773 0.714 0.571 N 1.258 8 residues pruned to eliminate duplicates Z: 8 13.686 1.759 0.756 0.795 1.000 0.714 CB 1.294 13 residues pruned to eliminate duplicates Z: 8 7.880 1.670 0.716 0.758 0.714 0.429 CB 1.157 8 residues pruned to eliminate duplicates Z: 8 4.829 2.090 0.362 0.555 0.571 0.429 CB 1.064 Z: 8 7.176 2.018 0.298 0.641 0.714 0.714 CB 1.269 8 residues pruned to eliminate duplicates Z: 7 7.422 2.323 0.095 0.408 0.667 0.500 O 1.969 Z: 9 9.553 2.073 0.394 0.732 0.750 0.500 CB 1.264 8 residues pruned to eliminate duplicates Z: 8 15.553 2.164 0.738 0.667 0.857 0.714 CB 1.563 12 residues pruned to eliminate duplicates Z: 10 11.379 2.060 0.522 0.536 0.778 0.556 CB 1.502 10 residues pruned to eliminate duplicates Z: 12 7.694 1.894 0.506 0.395 0.727 0.455 CB 1.250 12 residues pruned to eliminate duplicates Z: 9 14.860 2.152 0.436 0.635 0.875 0.750 CB 1.711 10 residues pruned to eliminate duplicates Z: 12 12.816 1.847 0.445 0.672 0.818 0.545 CB 1.509 8 residues pruned to eliminate duplicates Z: 11 13.321 1.948 0.352 0.746 0.900 0.600 CB 1.426 11 residues pruned to eliminate duplicates Z: 7 6.243 1.925 0.001 0.487 0.833 0.500 N 1.608 Z: 9 11.029 1.949 0.375 0.844 0.750 0.625 CB 1.443 14 residues pruned to eliminate duplicates Z: 7 15.655 2.151 0.415 0.813 1.000 0.500 CB 1.600 8 residues pruned to eliminate duplicates Z: 7 18.743 2.142 0.620 0.803 1.000 0.833 CB 1.693 7 residues pruned to eliminate duplicates Z: 9 12.241 1.984 0.268 0.750 0.875 0.500 CB 1.573 9 residues pruned to eliminate duplicates Z: 8 9.645 2.055 0.185 0.597 0.857 0.429 CB 1.592 8 residues pruned to eliminate duplicates Z: 9 9.882 1.961 0.101 0.726 0.875 0.500 CB 1.508 9 residues pruned to eliminate duplicates 150 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 6 D: 6 E: 6 F: 7 G: 7 H: 7 I: 6 J: 6 K: 7 L: 6 M: 9 N: 6 O: 10 P: 16 Q: 10 R: 12 S: 8 CC for partial structure against native data = 9.03 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.538, Connect. = 0.648 for dens.mod. cycle 1 = 0.300, Contrast = 0.635, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.654, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.644, Connect. = 0.706 for dens.mod. cycle 4 = 0.300, Contrast = 0.637, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.632, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.628, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.624, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.620, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.618, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2028 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 509 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 16.400 2.122 0.396 0.751 0.900 0.600 CB 1.555 B: 7 5.576 2.607 -0.432 0.798 0.833 0.833 CB 1.422 C: 8 9.920 2.161 0.568 0.678 0.714 0.429 CB 1.315 D: 8 7.442 2.260 0.009 0.567 0.714 0.571 CB 1.618 E: 9 8.527 1.734 0.332 0.538 0.875 0.625 CB 1.438 F: 6 3.287 1.819 0.265 0.296 0.600 0.600 N 1.337 G: 8 7.713 1.758 0.842 0.591 0.714 0.429 CB 1.155 H: 7 4.077 1.836 0.459 0.209 0.667 0.333 CB 1.315 I: 8 3.872 1.789 0.155 0.213 0.714 0.571 CB 1.391 J: 6 6.635 1.738 -0.017 0.606 1.000 0.600 CB 1.571 K: 10 8.705 1.857 0.395 0.680 0.667 0.333 CB 1.423 L: 7 14.362 2.048 0.375 0.780 1.000 0.833 O 1.626 M: 8 11.391 2.044 0.388 0.637 0.857 0.714 CB 1.557 N: 7 4.377 1.867 0.583 0.328 0.500 0.500 N 1.460 O: 7 7.075 2.069 0.273 0.786 0.833 0.500 CB 1.024 7 residues pruned to eliminate duplicates P: 8 3.861 1.719 -0.030 0.212 0.857 0.714 CB 1.435 8 residues pruned to eliminate duplicates Q: 6 7.569 1.766 0.528 0.698 0.800 0.600 N 1.309 R: 7 4.344 1.555 0.777 0.346 0.667 0.500 CB 1.137 S: 6 10.081 2.134 0.648 0.750 0.800 0.800 CB 1.283 T: 7 4.315 1.490 0.360 0.371 1.000 0.333 CB 0.998 U: 6 7.178 2.052 0.483 0.548 0.800 0.400 CB 1.258 V: 7 20.472 2.428 0.763 0.831 0.833 0.833 CB 1.762 16 residues pruned to eliminate duplicates W: 10 5.139 1.667 0.521 0.270 0.667 0.444 CB 1.316 9 residues pruned to eliminate duplicates X: 6 5.092 1.827 0.142 0.344 1.000 0.600 CB 1.293 Y: 8 9.280 1.727 0.758 0.477 1.000 0.571 N 1.183 Z: 8 9.814 1.946 0.576 0.511 0.714 0.429 O 1.674 8 residues pruned to eliminate duplicates Z: 6 6.348 2.208 0.248 0.534 0.600 0.600 N 1.660 6 residues pruned to eliminate duplicates Z: 7 9.393 1.958 0.427 0.728 0.833 0.500 O 1.342 6 residues pruned to eliminate duplicates Z: 6 5.231 1.657 0.720 0.369 0.800 0.400 N 1.181 Z: 10 5.231 1.719 -0.024 0.246 0.889 0.556 CB 1.567 13 residues pruned to eliminate duplicates Z: 7 2.136 1.490 -0.286 0.411 1.000 0.333 CB 0.901 Z: 9 11.659 1.978 0.686 0.527 0.750 0.125 N 1.605 Z: 9 2.929 2.070 0.417 0.062 0.500 0.125 CB 1.255 Z: 6 4.827 1.659 0.680 0.559 0.800 0.400 CB 0.915 Z: 6 5.185 2.142 0.607 0.299 0.600 0.400 CB 1.405 Z: 12 4.357 1.441 0.401 0.271 0.636 0.182 O 1.326 Z: 8 7.599 1.994 0.601 0.433 0.714 0.286 CB 1.350 Z: 7 2.678 1.605 0.412 0.229 0.500 0.333 N 1.323 Z: 7 5.819 1.931 0.513 0.591 0.833 0.667 CB 0.894 Z: 6 5.028 1.810 0.613 0.305 0.800 0.600 CB 1.196 Z: 8 14.734 1.971 0.395 0.771 1.000 0.714 CB 1.593 6 residues pruned to eliminate duplicates Z: 9 4.219 1.747 0.411 0.186 0.750 0.375 CB 1.176 Z: 7 8.257 1.658 0.607 0.555 0.833 0.667 N 1.439 Z: 6 5.169 1.459 0.709 0.469 0.800 0.800 CB 1.195 Z: 6 3.498 1.682 0.333 0.259 0.600 0.600 O 1.533 Z: 7 2.917 1.680 0.205 0.247 0.667 0.500 CB 1.182 Z: 7 7.432 2.041 0.530 0.401 0.833 0.500 CB 1.295 7 residues pruned to eliminate duplicates Z: 8 10.782 1.660 0.937 0.650 0.857 0.429 CB 1.286 Z: 8 6.111 1.800 0.190 0.408 0.857 0.429 N 1.386 Z: 8 3.516 1.900 0.076 0.312 0.571 0.429 CB 1.401 Z: 6 8.355 2.044 1.101 0.360 0.800 0.400 N 1.265 Z: 10 3.468 1.523 0.203 0.316 0.667 0.444 CB 1.160 Z: 6 2.298 1.868 0.463 0.100 0.600 0.400 CB 1.045 Z: 7 2.701 1.814 0.193 0.241 0.500 0.500 CB 1.376 6 1.573 1.713 0.273 0.149 0.400 0.200 CB 1.242 ? Z: 7 3.433 1.723 -0.147 0.331 0.833 0.667 CB 1.375 Z: 10 9.355 1.609 0.540 0.468 1.000 0.556 N 1.300 Z: 9 6.073 1.769 0.115 0.595 0.875 0.500 O 1.137 Z: 11 15.044 2.234 0.264 0.554 0.900 0.600 CB 1.776 10 residues pruned to eliminate duplicates Z: 6 2.520 1.419 0.218 0.294 0.800 0.400 O 1.027 Z: 7 2.693 1.187 0.376 0.518 0.667 0.500 C 0.992 Z: 9 6.835 1.717 0.059 0.515 1.000 0.375 CB 1.309 Z: 6 2.433 1.260 0.267 0.622 0.800 0.600 C 0.759 Z: 7 10.111 1.881 0.621 0.778 0.833 0.500 O 1.271 Z: 7 4.084 1.678 0.540 0.228 0.833 0.167 CB 1.063 Z: 7 6.570 1.597 0.786 0.499 0.833 0.500 N 1.130 Z: 9 4.280 1.520 0.298 0.397 0.750 0.250 O 1.140 Z: 6 2.716 1.640 0.299 0.308 0.600 0.400 O 1.176 Z: 8 2.505 1.465 -0.091 0.333 0.714 0.143 CB 1.194 Z: 8 4.102 1.740 0.369 0.275 0.571 0.429 O 1.470 Z: 7 2.039 1.413 -0.189 0.215 0.833 0.667 O 1.220 Z: 6 3.201 1.891 0.158 0.244 0.600 0.200 O 1.464 6 residues pruned to eliminate duplicates Z: 6 3.129 1.804 0.323 0.296 0.600 0.600 O 1.227 Z: 6 3.862 1.774 0.468 0.422 0.600 0.200 CB 1.199 Z: 8 2.179 1.300 0.266 0.071 0.857 0.429 N 1.022 Z: 7 4.496 1.670 0.276 0.576 0.833 0.500 CB 0.960 Z: 12 4.329 1.789 0.571 0.130 0.636 0.273 N 1.158 Z: 8 4.464 1.727 0.057 0.454 0.857 0.429 CB 1.129 Z: 6 3.953 1.702 0.418 0.296 0.600 0.400 N 1.534 Z: 7 3.923 1.617 0.285 0.478 0.667 0.500 CB 1.182 Z: 12 4.113 1.433 0.485 0.214 0.727 0.364 CB 1.123 Z: 8 3.017 1.428 0.513 0.231 0.571 0.286 N 1.263 Z: 6 4.024 1.549 0.221 0.521 0.800 0.200 N 1.164 Z: 9 4.716 1.390 0.270 0.531 0.875 0.500 CB 1.047 Z: 6 2.211 1.305 0.333 0.327 0.600 0.400 N 1.146 Z: 6 2.012 1.446 0.303 0.336 0.600 0.400 CB 0.951 Z: 7 2.857 1.471 0.603 0.213 0.667 0.500 CB 1.041 Z: 8 2.177 1.274 0.449 0.214 0.714 0.286 CB 0.873 Z: 7 4.424 1.374 -0.024 0.672 1.000 0.833 CB 1.149 7 residues pruned to eliminate duplicates Z: 6 2.529 1.439 0.608 0.100 0.800 0.400 O 1.018 Z: 7 6.095 1.612 0.370 0.341 1.000 0.667 CB 1.340 6 residues pruned to eliminate duplicates Z: 6 5.253 1.621 0.914 0.663 0.800 0.600 CB 0.813 Z: 6 2.222 1.386 0.062 0.301 0.800 0.600 N 1.053 Z: 7 3.940 1.978 0.419 0.153 0.667 0.333 CB 1.315 Z: 10 2.569 1.341 0.375 0.277 0.667 0.667 CB 0.897 Z: 7 5.445 1.911 0.644 0.326 0.667 0.333 CB 1.285 7 residues pruned to eliminate duplicates Z: 6 3.161 1.574 0.365 0.274 0.800 0.400 CB 1.062 Using tripeptides from previous cycle as seeds Z: 6 4.927 1.852 0.146 0.433 0.800 0.200 CB 1.390 Z: 6 8.533 1.928 0.393 0.787 0.800 0.600 O 1.381 6 residues pruned to eliminate duplicates Z: 8 17.638 1.946 0.778 0.757 1.000 0.857 CB 1.532 15 residues pruned to eliminate duplicates Z: 8 12.817 1.831 0.793 0.724 0.857 0.714 N 1.406 8 residues pruned to eliminate duplicates Z: 8 9.488 2.041 0.515 0.592 0.714 0.714 CB 1.487 8 residues pruned to eliminate duplicates Z: 9 4.839 1.655 1.093 0.391 0.625 0.250 N 0.887 7 residues pruned to eliminate duplicates Z: 6 9.429 1.654 0.855 0.771 1.000 1.000 N 1.081 6 0.920 1.476 0.972 0.276 0.200 0.000 CB 0.910 ? Z: 6 3.330 1.324 0.119 0.467 1.000 0.800 O 1.040 6 residues pruned to eliminate duplicates Z: 6 4.410 1.833 0.157 0.242 1.000 0.400 CB 1.253 6 residues pruned to eliminate duplicates Z: 6 2.280 1.296 -0.049 0.415 1.000 0.800 N 0.905 Z: 6 5.287 1.716 0.707 0.292 0.800 0.600 CB 1.274 Z: 6 3.713 1.740 0.208 0.270 0.800 0.400 CB 1.283 6 residues pruned to eliminate duplicates Z: 7 4.489 1.818 0.380 0.285 0.833 0.667 CB 1.117 7 residues pruned to eliminate duplicates Z: 7 3.825 1.407 0.388 0.358 0.833 0.167 N 1.118 Z: 6 3.530 2.174 0.058 0.415 0.600 0.000 CB 1.250 Z: 6 5.440 1.623 0.577 0.486 0.800 0.800 O 1.205 6 residues pruned to eliminate duplicates Z: 8 2.017 1.666 0.388 0.131 0.429 0.286 CB 1.220 Z: 7 4.919 1.528 0.408 0.571 0.833 0.833 O 1.046 9 residues pruned to eliminate duplicates Z: 8 4.674 1.696 0.084 0.404 0.857 0.571 CB 1.239 8 residues pruned to eliminate duplicates Z: 7 7.624 1.702 0.453 0.558 1.000 0.667 CB 1.189 5 residues pruned to eliminate duplicates Z: 6 3.062 1.744 -0.095 0.742 1.000 0.600 CB 0.699 6 residues pruned to eliminate duplicates Z: 7 2.885 1.557 0.040 0.179 0.833 0.333 N 1.286 Z: 8 3.900 1.776 0.249 0.207 0.571 0.143 O 1.646 8 residues pruned to eliminate duplicates Z: 7 4.184 1.721 0.160 0.348 0.667 0.167 N 1.514 14 residues pruned to eliminate duplicates Z: 7 5.086 1.862 0.373 0.258 0.667 0.167 O 1.607 Z: 6 5.661 1.732 0.065 0.479 1.000 0.200 CB 1.402 Z: 7 6.067 1.574 0.353 0.747 0.833 0.333 O 1.119 Z: 12 16.178 2.063 0.431 0.656 0.909 0.545 CB 1.572 Z: 12 17.485 2.133 0.621 0.521 0.909 0.364 CB 1.643 31 residues pruned to eliminate duplicates Z: 10 25.762 2.323 0.520 0.824 1.000 0.889 O 1.836 11 residues pruned to eliminate duplicates Z: 12 16.829 2.201 0.456 0.616 0.909 0.545 CB 1.560 12 residues pruned to eliminate duplicates Z: 13 17.312 2.174 0.442 0.451 0.917 0.333 O 1.829 13 residues pruned to eliminate duplicates Z: 9 8.690 2.550 0.215 0.388 0.625 0.125 CB 1.787 9 residues pruned to eliminate duplicates Z: 9 12.546 2.538 0.435 0.546 0.625 0.500 CB 1.862 9 residues pruned to eliminate duplicates Z: 8 12.960 2.420 0.559 0.563 0.714 0.571 CB 1.710 Z: 9 12.719 2.437 0.339 0.532 0.750 0.500 CB 1.780 Z: 11 21.329 2.282 0.567 0.713 1.000 0.700 CB 1.555 11 residues pruned to eliminate duplicates Z: 15 14.681 2.193 0.798 0.458 0.714 0.429 CB 1.454 Z: 7 6.758 2.034 0.729 0.491 0.667 0.500 CB 1.187 6 residues pruned to eliminate duplicates Z: 7 6.075 2.043 0.708 0.404 0.667 0.333 CB 1.179 7 residues pruned to eliminate duplicates Z: 7 9.115 2.123 0.647 0.587 0.667 0.500 CB 1.468 7 residues pruned to eliminate duplicates Z: 7 14.755 1.985 0.578 0.644 1.000 0.667 O 1.681 15 residues pruned to eliminate duplicates Z: 8 13.799 1.900 0.589 0.807 0.857 0.857 CB 1.542 8 residues pruned to eliminate duplicates Z: 8 8.579 1.714 0.673 0.622 0.714 0.714 O 1.411 8 residues pruned to eliminate duplicates Z: 12 4.691 1.670 0.436 0.350 0.727 0.364 CB 0.954 Z: 10 11.598 2.041 0.498 0.653 0.778 0.667 CB 1.410 Z: 9 11.127 2.033 0.623 0.744 0.750 0.750 CB 1.278 9 residues pruned to eliminate duplicates Z: 9 7.781 1.994 0.685 0.652 0.750 0.625 CB 0.948 9 residues pruned to eliminate duplicates Z: 8 15.377 2.142 0.444 0.690 1.000 0.857 CB 1.579 19 residues pruned to eliminate duplicates Z: 13 13.083 1.696 0.929 0.685 0.750 0.417 CB 1.299 8 residues pruned to eliminate duplicates Z: 11 14.263 1.846 0.502 0.799 0.900 0.700 CB 1.393 13 residues pruned to eliminate duplicates Z: 7 3.333 1.818 0.355 0.434 0.500 0.000 CB 1.183 7 residues pruned to eliminate duplicates Z: 11 5.437 1.797 0.411 0.446 0.500 0.300 N 1.434 Z: 8 21.685 2.350 0.522 0.851 1.000 0.857 CB 1.696 8 residues pruned to eliminate duplicates Z: 8 17.725 2.296 0.474 0.769 0.857 0.429 CB 1.821 8 residues pruned to eliminate duplicates Z: 8 17.428 2.379 0.272 0.736 1.000 0.286 CB 1.761 19 residues pruned to eliminate duplicates Z: 9 17.954 2.270 0.398 0.856 0.875 0.750 CB 1.686 10 residues pruned to eliminate duplicates Z: 9 17.317 2.282 0.396 0.809 0.875 0.750 CB 1.678 9 residues pruned to eliminate duplicates Z: 11 10.385 2.005 0.099 0.654 0.900 0.600 CB 1.436 9 residues pruned to eliminate duplicates 162 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 7 E: 8 F: 10 G: 6 H: 7 I: 9 J: 6 K: 6 L: 6 M: 8 N: 6 O: 8 P: 7 Q: 6 R: 12 S: 9 T: 11 U: 10 CC for partial structure against native data = 10.72 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.569, Connect. = 0.644 for dens.mod. cycle 1 = 0.300, Contrast = 0.663, Connect. = 0.661 for dens.mod. cycle 2 = 0.300, Contrast = 0.674, Connect. = 0.690 for dens.mod. cycle 3 = 0.300, Contrast = 0.659, Connect. = 0.700 for dens.mod. cycle 4 = 0.300, Contrast = 0.649, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.642, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.637, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.632, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.627, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.624, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2053 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 493 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 11.801 2.314 0.275 0.639 0.750 0.375 CB 1.656 B: 8 3.378 1.775 0.508 0.289 0.571 0.429 CB 1.058 C: 9 13.749 2.217 0.422 0.807 1.000 0.750 CB 1.180 D: 6 4.047 1.983 0.199 0.248 0.600 0.400 N 1.695 E: 6 6.654 1.594 0.745 0.657 0.800 0.600 O 1.156 F: 8 21.463 2.192 0.687 0.801 1.000 0.714 CB 1.686 G: 6 4.070 1.765 0.268 0.357 0.800 0.400 CB 1.186 H: 8 6.808 2.174 0.210 0.592 0.571 0.571 CB 1.567 8 residues pruned to eliminate duplicates I: 6 6.617 1.771 0.558 0.464 0.800 0.400 CB 1.391 J: 11 5.327 1.958 0.471 0.265 0.700 0.500 CB 1.092 K: 19 14.947 1.916 0.464 0.501 0.833 0.556 CB 1.506 16 residues pruned to eliminate duplicates L: 7 7.861 1.899 0.561 0.391 0.833 0.500 CB 1.459 M: 9 16.800 2.155 0.448 0.832 0.875 0.500 CB 1.633 9 residues pruned to eliminate duplicates N: 7 8.745 1.410 0.620 0.755 1.000 0.500 CB 1.245 O: 6 4.461 2.052 0.364 0.293 0.600 0.400 N 1.498 P: 8 3.576 1.752 0.141 0.328 0.571 0.286 CB 1.429 Q: 8 7.105 1.690 0.858 0.300 0.714 0.429 N 1.497 R: 7 3.588 1.512 0.167 0.619 0.833 0.500 CB 0.890 S: 6 4.185 1.656 0.415 0.420 0.800 0.600 CB 1.084 T: 13 5.442 1.602 0.343 0.225 0.833 0.500 O 1.209 U: 7 9.682 1.521 1.160 0.572 1.000 0.500 CB 1.122 V: 6 8.724 1.848 0.576 0.582 1.000 0.600 N 1.238 W: 7 8.764 2.025 0.423 0.761 0.833 0.333 CB 1.181 7 residues pruned to eliminate duplicates X: 7 9.402 2.576 -0.239 0.663 0.833 0.833 O 2.019 7 residues pruned to eliminate duplicates Y: 8 2.803 1.554 0.051 0.462 0.714 0.429 CB 0.944 Z: 7 6.949 1.850 0.572 0.225 0.833 0.500 CB 1.616 Z: 7 6.762 1.638 0.505 0.522 0.833 0.333 N 1.314 Z: 6 3.976 1.683 0.277 0.294 0.800 0.400 CB 1.302 Z: 7 6.511 1.701 0.796 0.306 0.667 0.333 N 1.620 Z: 6 3.922 1.573 0.098 0.761 0.800 0.600 CB 1.006 Z: 6 3.695 1.688 0.334 0.292 0.600 0.600 CB 1.543 Z: 7 4.497 1.519 0.481 0.250 0.833 0.333 CB 1.306 Z: 8 3.655 1.649 0.660 0.226 0.571 0.286 CB 1.216 Z: 6 3.399 1.708 0.247 0.356 0.800 0.600 CB 1.042 Z: 7 6.889 1.638 0.259 0.701 0.833 0.500 CB 1.363 Z: 7 10.040 1.822 0.471 0.818 1.000 0.833 CB 1.160 Z: 6 4.620 1.754 -0.080 0.585 1.000 0.400 CB 1.181 Z: 12 5.536 1.578 0.547 0.218 0.727 0.273 N 1.311 Z: 12 15.195 1.997 0.560 0.689 0.909 0.455 CB 1.360 10 residues pruned to eliminate duplicates Z: 7 2.939 1.879 0.427 0.242 0.667 0.333 CB 0.904 Z: 8 2.705 1.743 0.351 0.283 0.429 0.286 CB 1.294 Z: 7 2.860 1.642 0.265 0.335 0.500 0.333 CB 1.348 Z: 6 3.697 1.553 0.532 0.271 0.800 0.400 N 1.126 Z: 9 3.290 1.208 0.492 0.570 0.875 0.625 O 0.689 Z: 8 9.349 1.747 0.211 0.761 1.000 0.857 O 1.325 7 residues pruned to eliminate duplicates Z: 9 5.933 1.749 0.365 0.311 0.750 0.375 N 1.445 Z: 8 7.523 1.705 0.410 0.472 1.000 0.714 CB 1.217 Z: 7 2.309 1.411 0.523 0.284 0.667 0.333 N 0.840 Z: 9 3.008 1.402 0.458 0.146 0.750 0.250 O 1.074 6 1.509 1.370 0.329 0.457 0.800 0.400 CB 0.484 ? Z: 6 2.157 0.976 0.800 0.768 0.800 0.600 N 0.542 Z: 6 5.367 1.498 0.697 0.295 1.000 0.600 O 1.187 Z: 13 4.987 1.373 0.138 0.414 0.917 0.333 N 1.100 Z: 6 3.678 1.569 0.683 0.344 0.600 0.400 CB 1.230 Z: 6 3.396 1.594 0.813 0.509 0.600 0.600 CB 0.868 Z: 8 8.048 1.844 0.472 0.436 0.857 0.286 N 1.397 Z: 6 5.405 1.334 0.545 0.599 1.000 0.400 CA 1.068 Z: 11 5.119 1.531 0.509 0.283 0.700 0.400 N 1.279 Z: 7 3.413 1.186 0.255 0.399 1.000 0.333 CB 1.042 Z: 6 3.586 1.785 0.153 0.401 0.600 0.600 O 1.441 Z: 8 2.683 1.384 0.480 0.299 0.571 0.286 CB 1.085 Z: 6 4.349 1.302 0.922 0.561 0.800 0.600 CB 0.915 Z: 7 5.685 2.104 -0.086 0.813 0.833 0.667 CB 1.103 7 residues pruned to eliminate duplicates Z: 8 3.849 1.602 0.199 0.208 0.714 0.143 CB 1.498 Z: 8 3.149 1.749 -0.010 0.414 0.857 0.714 CB 0.877 Z: 7 4.183 1.549 0.392 0.338 0.833 0.500 CB 1.135 Z: 13 5.995 1.405 0.568 0.313 0.917 0.333 O 1.053 7 1.581 1.137 0.188 0.240 0.833 0.500 CB 0.775 ? Z: 6 3.549 1.083 0.461 0.695 1.000 0.600 N 0.840 Z: 8 3.753 1.264 0.393 0.456 0.857 0.857 N 0.983 Z: 10 2.650 1.398 0.379 0.181 0.556 0.111 CB 1.212 Z: 6 7.813 1.925 0.528 0.490 0.800 0.400 N 1.500 Z: 6 4.843 1.735 0.393 0.461 0.800 0.400 CB 1.166 Z: 11 3.247 1.601 0.237 0.274 0.600 0.400 O 1.117 7 1.961 1.360 0.750 0.331 0.500 0.333 CB 0.810 ? Z: 6 3.431 1.481 0.100 0.627 0.800 0.600 CB 1.045 Z: 6 2.559 1.341 0.074 0.424 0.800 0.400 O 1.075 Z: 6 2.263 1.444 0.244 0.285 0.600 0.400 O 1.196 Using tripeptides from previous cycle as seeds Z: 7 7.334 2.242 0.530 0.241 0.667 0.167 CB 1.766 Z: 7 8.376 2.132 0.086 0.682 0.833 0.333 CB 1.499 Z: 7 15.534 2.175 0.288 0.762 1.000 0.667 O 1.794 7 residues pruned to eliminate duplicates Z: 7 21.331 2.127 0.756 0.773 1.000 0.667 CB 1.830 7 residues pruned to eliminate duplicates Z: 7 3.288 1.532 -0.030 0.453 1.000 0.333 CB 0.948 5 residues pruned to eliminate duplicates Z: 7 4.022 1.494 0.201 0.289 0.833 0.667 CB 1.393 7 residues pruned to eliminate duplicates Z: 6 5.282 1.896 0.215 0.566 0.800 0.600 CB 1.202 Z: 9 5.590 1.424 0.298 0.476 0.875 0.625 N 1.252 Z: 6 3.759 1.471 0.584 0.290 0.800 0.600 N 1.140 6 1.713 1.214 0.506 0.182 0.600 0.200 N 1.024 ? Z: 7 2.404 1.286 0.363 0.163 0.833 0.500 O 1.013 Z: 7 5.448 1.366 0.853 0.755 0.833 0.833 CB 0.840 Z: 6 5.014 1.486 0.430 0.554 1.000 0.600 O 1.001 3 residues pruned to eliminate duplicates Z: 7 5.465 1.684 0.195 0.464 0.833 0.333 O 1.380 Z: 7 2.823 1.746 0.029 0.412 0.500 0.000 O 1.406 7 residues pruned to eliminate duplicates Z: 6 6.768 1.971 0.315 0.276 1.000 0.600 CB 1.505 5 residues pruned to eliminate duplicates Z: 7 8.373 1.786 0.326 0.442 1.000 0.500 O 1.533 7 residues pruned to eliminate duplicates Z: 6 5.082 1.669 0.498 0.719 0.800 0.600 CB 0.932 6 residues pruned to eliminate duplicates Z: 8 5.927 1.667 0.262 0.348 0.857 0.429 O 1.466 8 residues pruned to eliminate duplicates Z: 10 5.467 2.168 0.098 0.171 0.667 0.222 CB 1.710 Z: 7 12.323 2.031 0.230 0.707 1.000 0.833 O 1.669 Z: 10 17.914 2.394 0.427 0.684 0.889 0.667 CB 1.661 10 residues pruned to eliminate duplicates Z: 9 16.930 2.393 0.757 0.447 0.875 0.625 CB 1.718 9 residues pruned to eliminate duplicates Z: 12 12.329 2.313 0.325 0.428 0.727 0.455 CB 1.798 12 residues pruned to eliminate duplicates Z: 8 11.253 2.639 -0.079 0.559 1.000 0.286 CB 1.652 8 residues pruned to eliminate duplicates Z: 10 12.034 2.373 0.277 0.517 0.889 0.333 CB 1.465 10 residues pruned to eliminate duplicates Z: 8 17.851 2.425 0.388 0.752 0.857 0.714 O 1.868 8 residues pruned to eliminate duplicates 6 0.296 1.454 1.055 0.130 0.400 0.400 N 0.176 ? Z: 7 9.016 2.238 1.230 0.615 0.333 0.167 CB 1.985 7 residues pruned to eliminate duplicates Z: 6 6.972 1.894 0.468 0.320 1.000 0.800 N 1.368 6 residues pruned to eliminate duplicates Z: 7 7.127 1.883 0.939 0.457 0.667 0.667 CB 1.249 Z: 10 17.239 1.802 0.937 0.781 1.000 0.556 O 1.285 7 residues pruned to eliminate duplicates Z: 8 13.854 1.874 0.523 0.810 1.000 0.571 O 1.401 7 residues pruned to eliminate duplicates Z: 6 8.494 1.543 0.591 0.824 1.000 0.800 N 1.169 6 residues pruned to eliminate duplicates Z: 7 11.545 1.895 0.453 0.780 1.000 0.667 N 1.338 7 residues pruned to eliminate duplicates Z: 9 5.092 1.732 0.123 0.508 0.750 0.375 N 1.223 Z: 10 9.348 1.691 0.387 0.614 0.889 0.556 CB 1.341 8 residues pruned to eliminate duplicates Z: 7 10.087 1.590 0.571 0.806 1.000 0.667 N 1.262 7 residues pruned to eliminate duplicates Z: 7 10.208 1.830 0.305 0.635 1.000 1.000 N 1.538 8 residues pruned to eliminate duplicates Z: 9 11.363 1.762 0.725 0.622 0.750 0.625 CB 1.571 10 residues pruned to eliminate duplicates Z: 10 8.241 1.422 0.577 0.706 0.889 0.556 CB 1.143 7 residues pruned to eliminate duplicates Z: 10 5.993 1.472 0.760 0.581 0.667 0.444 CB 1.069 10 residues pruned to eliminate duplicates Z: 8 4.850 1.860 0.935 0.349 0.429 0.143 CB 1.399 8 residues pruned to eliminate duplicates Z: 10 5.601 1.546 0.632 0.551 0.667 0.556 CB 1.056 10 residues pruned to eliminate duplicates Z: 10 14.103 2.063 0.259 0.713 1.000 0.778 O 1.492 10 residues pruned to eliminate duplicates Z: 9 7.521 1.945 0.020 0.479 0.875 0.375 CB 1.564 9 residues pruned to eliminate duplicates Z: 12 14.046 2.017 0.429 0.638 0.818 0.545 CB 1.579 12 residues pruned to eliminate duplicates Z: 9 14.963 2.138 0.433 0.682 0.875 0.500 CB 1.669 12 residues pruned to eliminate duplicates Z: 9 21.272 2.169 0.692 0.842 0.875 0.500 O 1.745 9 residues pruned to eliminate duplicates Z: 12 13.672 1.988 0.217 0.674 0.909 0.545 CB 1.596 12 residues pruned to eliminate duplicates Z: 12 14.461 1.993 0.321 0.598 0.909 0.545 CB 1.658 9 residues pruned to eliminate duplicates Z: 9 11.074 2.088 0.234 0.645 0.750 0.375 O 1.769 9 residues pruned to eliminate duplicates 160 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 13 D: 8 E: 6 F: 6 G: 13 H: 6 I: 6 J: 6 K: 6 L: 7 M: 6 N: 6 O: 6 P: 7 Q: 6 R: 7 S: 10 T: 11 U: 11 CC for partial structure against native data = 9.63 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.590, Connect. = 0.654 for dens.mod. cycle 1 = 0.300, Contrast = 0.688, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.694, Connect. = 0.696 for dens.mod. cycle 3 = 0.300, Contrast = 0.673, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.659, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.650, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.640, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.634, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.628, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.624, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2064 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 504 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 6.172 1.684 0.606 0.412 0.875 0.500 CB 1.011 B: 8 4.783 2.109 0.739 0.162 0.571 0.286 O 1.303 C: 8 12.504 1.936 0.723 0.682 0.714 0.571 CB 1.677 D: 8 6.529 2.018 0.669 0.263 0.571 0.286 CB 1.681 E: 6 7.676 2.125 0.201 0.450 1.000 0.400 N 1.416 F: 7 8.076 2.459 0.045 0.369 0.833 0.333 O 1.771 G: 7 2.271 2.021 0.013 0.126 0.667 0.500 O 1.085 H: 6 6.383 1.743 0.699 0.310 0.800 0.400 CB 1.488 I: 7 10.776 2.086 0.258 0.673 0.833 0.667 CB 1.716 J: 8 10.520 1.989 0.564 0.682 0.857 0.143 O 1.262 K: 7 3.401 1.466 0.801 0.546 0.833 0.667 CB 0.603 L: 6 4.771 2.163 0.400 0.328 0.600 0.600 CB 1.418 M: 6 5.417 1.993 -0.077 0.468 0.800 0.800 O 1.701 N: 8 8.870 2.048 -0.138 0.789 1.000 0.571 CB 1.474 8 residues pruned to eliminate duplicates O: 10 6.008 1.760 0.157 0.434 0.778 0.444 CB 1.354 P: 8 11.504 2.147 0.038 0.774 0.857 0.714 CB 1.787 7 residues pruned to eliminate duplicates 9 1.952 2.008 -0.060 0.184 0.500 0.250 CB 1.069 ? Q: 7 6.060 2.213 -0.021 0.303 0.833 0.667 CA 1.705 R: 9 4.882 1.803 0.262 0.574 0.750 0.375 CB 0.941 S: 7 4.409 1.628 0.280 0.597 0.667 0.667 O 1.181 T: 7 3.580 1.613 0.227 0.405 0.833 0.500 CB 0.979 U: 7 5.982 1.664 0.285 0.693 0.833 0.833 CB 1.149 V: 6 2.784 1.691 0.117 0.163 0.800 0.600 CB 1.243 W: 6 2.783 1.492 1.201 0.256 0.600 0.400 O 0.836 X: 8 9.359 1.842 0.609 0.741 0.714 0.429 CB 1.347 8 residues pruned to eliminate duplicates Y: 6 2.610 1.817 -0.033 0.465 0.800 0.200 CB 0.860 Z: 7 4.081 2.378 -0.230 0.470 0.667 0.667 CB 1.406 Z: 8 15.267 2.064 0.427 0.859 1.000 0.857 CB 1.441 8 residues pruned to eliminate duplicates Z: 7 7.333 2.261 0.186 0.557 0.667 0.500 CB 1.586 7 residues pruned to eliminate duplicates Z: 9 3.003 1.526 0.338 0.327 0.500 0.375 N 1.257 Z: 6 2.267 1.464 0.725 0.202 0.600 0.200 O 0.953 Z: 8 2.163 1.481 0.173 0.071 0.857 0.286 CB 0.961 2 residues pruned to eliminate duplicates Z: 8 3.991 1.692 0.036 0.210 0.857 0.429 CB 1.414 Z: 8 5.060 1.707 0.606 0.238 0.714 0.286 O 1.324 Z: 7 9.362 2.204 0.294 0.559 0.833 0.667 O 1.519 Z: 6 2.830 2.173 0.106 0.579 0.600 0.400 CB 0.814 4 residues pruned to eliminate duplicates Z: 9 6.307 1.733 0.144 0.322 1.000 0.375 CB 1.369 Z: 9 4.209 1.881 0.136 0.428 0.875 0.625 CB 0.857 6 0.696 1.583 0.036 0.306 0.400 0.400 CB 0.589 ? Z: 6 8.520 1.401 0.812 0.720 1.000 0.800 N 1.230 Z: 13 7.910 1.487 0.316 0.788 0.833 0.667 CB 1.088 Z: 7 3.652 1.709 0.013 0.388 0.667 0.500 CB 1.455 Z: 6 5.167 1.936 0.184 0.742 0.800 0.400 CB 1.014 Z: 6 3.073 1.552 0.421 0.395 0.600 0.400 CB 1.160 Z: 13 5.421 1.587 0.560 0.242 0.667 0.417 CB 1.279 Z: 6 3.424 1.605 0.145 0.414 0.800 0.600 CB 1.140 Z: 11 4.316 1.641 0.501 0.260 0.600 0.300 CB 1.215 Z: 6 3.328 1.728 -0.106 0.410 0.800 0.400 CB 1.322 Z: 11 6.067 1.647 -0.119 0.569 1.000 0.700 CB 1.236 Z: 9 8.316 1.730 0.577 0.818 0.875 0.750 CB 0.935 10 residues pruned to eliminate duplicates 6 1.772 1.494 0.282 0.303 0.600 0.600 CB 0.859 ? Z: 7 7.431 1.919 0.353 0.609 0.667 0.500 O 1.580 Z: 8 10.198 1.743 0.212 0.817 1.000 0.714 O 1.386 Z: 6 3.132 1.399 0.305 0.369 0.800 0.400 CB 1.104 Z: 6 3.276 1.601 0.411 0.297 0.800 0.600 CB 1.017 Z: 8 6.845 1.682 0.058 0.630 1.000 0.857 CB 1.286 7 residues pruned to eliminate duplicates Z: 7 7.923 2.037 0.508 0.442 0.833 0.500 CB 1.342 Z: 8 8.369 1.815 0.484 0.464 0.857 0.571 CB 1.420 Z: 6 7.019 1.768 0.182 0.709 1.000 0.600 CB 1.242 Z: 7 2.998 1.910 0.056 0.083 0.833 0.500 N 1.249 8 1.920 1.777 0.163 0.138 0.714 0.286 N 0.771 ? Z: 10 8.996 1.692 0.358 0.785 1.000 0.889 CB 1.016 9 residues pruned to eliminate duplicates Z: 6 3.243 1.532 0.130 0.349 0.800 0.200 CB 1.235 Z: 7 2.331 1.480 0.094 0.326 0.667 0.333 CB 1.068 Z: 6 2.279 1.761 0.066 0.276 0.600 0.200 O 1.165 6 1.809 1.528 0.268 0.482 0.600 0.200 CB 0.709 ? Z: 7 2.211 1.642 -0.212 0.350 0.833 0.500 CB 0.985 5 residues pruned to eliminate duplicates Z: 12 11.394 1.864 0.281 0.621 1.000 0.545 CB 1.284 Z: 6 2.405 1.417 0.365 0.290 0.600 0.600 CB 1.173 Z: 6 2.927 1.532 0.997 0.271 0.600 0.400 N 0.924 6 1.311 1.220 0.114 0.198 0.800 0.400 N 0.773 ? Z: 6 3.248 1.545 0.338 0.495 0.600 0.600 CB 1.177 Z: 9 4.575 1.716 0.066 0.511 0.875 0.750 CB 0.999 Z: 6 2.502 1.276 0.244 0.333 0.800 0.600 N 1.057 Z: 7 5.649 1.720 0.487 0.373 0.833 0.333 N 1.238 6 1.504 1.083 0.491 0.505 0.800 0.400 CB 0.518 ? Z: 8 2.744 1.446 0.412 0.350 0.857 0.429 CB 0.697 Z: 6 2.674 1.361 0.288 0.272 1.000 0.600 CB 0.883 Z: 7 7.656 1.196 1.556 0.783 1.000 0.500 O 0.797 Z: 7 4.440 1.815 0.248 0.253 0.833 0.333 CB 1.275 Z: 8 2.914 1.324 0.179 0.333 0.857 0.571 CB 0.988 Z: 7 6.294 1.868 0.516 0.622 0.833 0.500 CB 0.971 Z: 6 4.224 1.632 0.019 0.500 1.000 0.400 CB 1.135 Z: 9 2.764 1.303 0.393 0.258 0.625 0.500 CA 1.136 Z: 6 3.984 1.458 0.496 0.396 1.000 0.400 O 0.912 Z: 11 6.493 1.844 0.335 0.296 0.700 0.400 O 1.498 Using tripeptides from previous cycle as seeds Z: 6 11.644 2.053 0.325 0.767 1.000 1.000 CB 1.511 Z: 10 8.272 1.814 0.388 0.695 0.778 0.556 CB 1.178 17 residues pruned to eliminate duplicates Z: 8 8.830 1.961 0.242 0.710 0.857 0.857 CB 1.321 8 residues pruned to eliminate duplicates Z: 10 14.002 1.943 0.333 0.824 1.000 0.556 CB 1.361 12 residues pruned to eliminate duplicates Z: 9 9.253 1.868 0.289 0.689 0.875 0.750 CB 1.305 8 residues pruned to eliminate duplicates Z: 6 3.502 1.428 0.154 0.364 1.000 0.600 O 1.099 Z: 6 3.545 1.529 0.323 0.212 0.800 0.200 CB 1.375 3 residues pruned to eliminate duplicates Z: 6 8.318 2.154 0.586 0.215 1.000 0.200 CB 1.524 Z: 6 2.756 1.419 0.142 0.507 0.600 0.400 N 1.259 Z: 6 2.778 1.210 0.773 0.529 0.600 0.200 CB 0.938 Z: 6 8.968 1.532 1.061 0.704 1.000 0.800 CB 1.055 6 residues pruned to eliminate duplicates Z: 6 3.506 1.825 -0.166 0.286 0.800 0.800 O 1.637 6 residues pruned to eliminate duplicates Z: 8 3.933 1.849 0.147 0.339 0.571 0.429 N 1.462 8 residues pruned to eliminate duplicates Z: 9 6.560 1.876 0.466 0.173 0.875 0.500 N 1.432 6 1.541 1.192 0.537 0.267 0.600 0.200 CB 0.817 ? Z: 7 8.223 2.148 0.140 0.505 0.833 0.667 CB 1.638 7 residues pruned to eliminate duplicates Z: 6 11.167 2.113 0.514 0.754 0.800 0.800 O 1.557 Z: 7 10.827 2.218 0.767 0.617 0.667 0.333 CB 1.515 6 residues pruned to eliminate duplicates Z: 6 2.021 1.904 -0.209 0.288 0.600 0.400 CB 1.269 7 1.642 1.298 0.377 0.428 0.833 0.500 CB 0.485 ? Z: 6 8.039 1.553 0.773 0.716 0.800 0.600 O 1.342 Z: 7 4.185 1.115 0.762 0.677 1.000 0.667 O 0.739 Z: 8 2.647 1.585 0.135 0.318 0.571 0.286 O 1.190 6 residues pruned to eliminate duplicates Z: 8 3.421 1.481 0.166 0.397 0.714 0.429 CB 1.169 7 residues pruned to eliminate duplicates Z: 7 12.099 2.545 0.162 0.542 0.833 0.667 CB 1.923 Z: 9 8.916 2.206 0.512 0.505 0.625 0.375 CB 1.505 9 residues pruned to eliminate duplicates Z: 14 12.587 2.150 0.295 0.346 0.846 0.462 O 1.752 7 residues pruned to eliminate duplicates Z: 9 12.697 2.311 0.544 0.458 0.750 0.375 CB 1.751 9 residues pruned to eliminate duplicates Z: 10 16.098 2.399 0.570 0.420 0.778 0.556 CB 1.990 11 residues pruned to eliminate duplicates Z: 11 6.532 2.207 0.322 0.385 0.600 0.500 CB 1.333 11 residues pruned to eliminate duplicates Z: 21 10.915 1.877 0.444 0.367 0.750 0.250 CB 1.386 Z: 9 10.324 2.337 0.203 0.603 0.750 0.625 CB 1.569 9 residues pruned to eliminate duplicates Z: 8 9.279 1.683 0.614 0.604 1.000 0.571 N 1.170 Z: 8 8.207 1.790 0.681 0.706 0.571 0.571 CB 1.496 15 residues pruned to eliminate duplicates Z: 6 7.353 1.692 0.505 0.703 0.800 0.400 N 1.342 6 residues pruned to eliminate duplicates Z: 6 2.242 1.397 -0.044 0.382 0.800 0.400 CB 1.064 Z: 11 9.518 1.979 0.331 0.579 0.800 0.600 CB 1.324 17 residues pruned to eliminate duplicates Z: 10 14.644 2.000 0.456 0.744 0.889 0.778 CB 1.516 9 residues pruned to eliminate duplicates Z: 10 10.538 2.023 0.255 0.638 0.889 0.556 CB 1.367 10 residues pruned to eliminate duplicates Z: 8 12.574 2.287 0.175 0.603 0.857 0.429 CB 1.869 8 residues pruned to eliminate duplicates Z: 10 9.493 2.110 0.267 0.581 0.667 0.444 CB 1.642 10 residues pruned to eliminate duplicates Z: 10 11.446 2.123 0.240 0.668 0.889 0.444 CB 1.395 10 residues pruned to eliminate duplicates Z: 6 13.085 2.351 0.238 0.502 1.000 0.600 CB 2.008 6 residues pruned to eliminate duplicates Z: 11 11.464 2.006 0.496 0.603 0.900 0.600 CB 1.216 10 residues pruned to eliminate duplicates Z: 8 20.711 2.170 0.510 0.857 1.000 0.857 CB 1.760 11 residues pruned to eliminate duplicates 146 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 9 D: 6 E: 13 F: 6 G: 6 H: 9 I: 11 J: 6 K: 6 L: 8 M: 6 N: 13 O: 8 P: 8 Q: 8 R: 6 CC for partial structure against native data = 10.85 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.570, Connect. = 0.655 for dens.mod. cycle 1 = 0.300, Contrast = 0.655, Connect. = 0.662 for dens.mod. cycle 2 = 0.300, Contrast = 0.672, Connect. = 0.692 for dens.mod. cycle 3 = 0.300, Contrast = 0.657, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.647, Connect. = 0.710 for dens.mod. cycle 5 = 0.300, Contrast = 0.639, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.633, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.627, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.624, Connect. = 0.724 for dens.mod. cycle 9 = 0.300, Contrast = 0.619, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2072 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 493 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 4.285 1.874 0.541 0.688 0.750 0.375 CB 0.589 B: 6 7.656 2.076 0.589 0.437 0.600 0.400 O 1.847 C: 8 17.982 2.403 0.797 0.707 0.714 0.571 O 1.825 D: 7 7.004 1.938 0.872 0.412 0.667 0.667 CB 1.296 E: 14 6.344 2.084 0.645 0.134 0.692 0.385 CB 1.169 F: 11 7.223 2.038 0.765 0.374 0.700 0.500 CB 1.038 G: 6 5.829 2.090 0.425 0.282 0.600 0.400 O 1.866 H: 6 5.423 2.236 0.360 0.271 0.600 0.400 CB 1.724 I: 10 5.690 2.059 0.240 0.283 0.889 0.778 CB 1.068 8 residues pruned to eliminate duplicates J: 7 3.735 1.615 0.213 0.246 0.833 0.667 CB 1.252 K: 6 4.675 1.740 0.267 0.595 1.000 0.400 CB 0.866 L: 8 4.910 2.224 0.190 0.496 0.714 0.429 CB 0.985 M: 9 12.992 2.202 0.247 0.724 0.875 0.875 CB 1.562 N: 12 11.856 1.900 0.400 0.743 0.909 0.636 CB 1.189 O: 9 5.532 1.878 0.538 0.437 0.875 0.500 CB 0.826 5 residues pruned to eliminate duplicates P: 6 6.468 2.080 0.984 0.640 0.800 0.600 CB 0.768 Q: 8 3.822 1.637 0.286 0.337 0.714 0.286 CB 1.148 R: 6 5.725 1.837 0.924 0.283 0.600 0.600 CB 1.541 S: 7 3.833 2.030 0.647 0.401 0.667 0.500 CB 0.779 T: 8 3.866 1.706 0.091 0.340 0.857 0.286 CB 1.090 U: 9 3.948 1.970 0.271 0.196 0.500 0.375 CB 1.601 9 residues pruned to eliminate duplicates V: 7 10.738 2.324 0.504 0.888 1.000 0.833 CB 0.904 9 residues pruned to eliminate duplicates W: 7 7.427 2.328 0.433 0.367 0.667 0.500 O 1.572 X: 9 6.592 2.188 0.181 0.661 0.625 0.500 CB 1.243 9 residues pruned to eliminate duplicates Y: 9 5.106 2.037 0.816 0.186 0.500 0.250 CB 1.423 Z: 11 11.135 2.039 0.936 0.484 0.800 0.600 CB 1.133 Z: 6 3.285 1.801 0.334 0.282 0.600 0.400 O 1.304 Z: 8 7.311 1.620 0.341 0.739 1.000 0.857 CB 1.027 Z: 7 9.277 2.174 0.128 0.517 0.833 0.500 O 1.823 7 residues pruned to eliminate duplicates Z: 9 9.778 1.654 0.771 0.581 0.875 0.375 CB 1.248 Z: 12 7.714 1.850 0.292 0.675 0.636 0.455 CB 1.302 21 residues pruned to eliminate duplicates Z: 11 9.910 2.332 0.193 0.382 0.800 0.600 CB 1.596 Z: 6 3.263 1.775 0.406 0.338 0.600 0.600 CB 1.163 6 residues pruned to eliminate duplicates Z: 9 7.701 1.749 0.322 0.541 0.875 0.750 CB 1.293 7 residues pruned to eliminate duplicates Z: 6 3.075 1.704 0.649 0.392 0.400 0.400 CB 1.372 Z: 8 9.211 2.004 0.708 0.501 0.714 0.286 O 1.422 8 residues pruned to eliminate duplicates Z: 6 2.750 1.585 0.376 0.271 0.600 0.200 N 1.219 Z: 6 4.789 1.892 1.471 0.216 0.400 0.000 CB 1.600 Z: 6 5.008 1.722 0.831 0.294 0.600 0.200 N 1.490 Z: 7 11.724 2.256 0.069 0.873 0.833 0.833 CB 1.735 6 residues pruned to eliminate duplicates Z: 6 3.214 1.804 0.427 0.270 0.600 0.600 CB 1.210 Z: 10 4.337 1.654 0.203 0.288 0.667 0.444 CB 1.382 Z: 8 2.232 1.350 0.304 0.103 0.714 0.286 O 1.113 Z: 13 4.630 1.603 0.184 0.277 0.750 0.417 CB 1.208 Z: 8 4.725 1.680 0.236 0.459 0.714 0.714 CB 1.256 Z: 6 7.292 1.433 0.621 0.713 1.000 0.600 CB 1.157 Z: 8 5.045 1.642 0.603 0.355 0.714 0.429 CB 1.186 Z: 6 2.642 1.861 0.284 0.253 0.400 0.200 O 1.642 Z: 9 2.539 1.609 0.190 0.172 0.625 0.250 O 1.116 Z: 6 2.859 1.437 0.088 0.300 0.800 0.400 O 1.277 Z: 8 2.350 1.400 0.111 0.379 0.714 0.286 CB 0.910 Z: 6 2.301 1.089 0.123 0.463 1.000 0.200 CB 0.873 Z: 9 3.816 1.559 0.339 0.229 0.875 0.375 CB 1.013 Z: 8 3.522 1.430 0.403 0.442 0.714 0.571 CB 0.987 Z: 8 6.913 2.479 -0.105 0.515 0.714 0.571 CB 1.624 Z: 9 4.760 1.796 0.178 0.227 0.875 0.375 CB 1.251 3 residues pruned to eliminate duplicates Z: 7 2.692 1.516 0.769 0.277 0.667 0.333 CB 0.792 Z: 6 3.826 1.458 -0.263 0.813 1.000 1.000 O 1.213 Z: 8 4.889 1.449 0.527 0.542 0.857 0.429 N 0.935 Z: 8 2.388 1.350 -0.004 0.362 0.714 0.286 CB 1.091 6 1.353 1.643 -0.230 0.178 0.600 0.400 N 1.174 ? Z: 7 3.945 1.790 0.455 0.280 0.667 0.500 CB 1.190 Z: 8 3.945 1.300 0.334 0.324 1.000 0.286 CB 1.044 6 1.999 1.351 0.458 0.353 0.600 0.200 CB 0.886 ? 6 1.818 1.230 0.198 0.448 0.600 0.400 O 0.970 ? Z: 7 3.062 1.776 0.138 0.274 0.667 0.333 CB 1.199 Z: 11 4.358 1.764 0.296 0.334 0.700 0.300 CB 1.032 Z: 8 4.280 1.572 0.734 0.248 0.714 0.429 O 1.111 6 1.045 1.162 0.197 0.433 0.600 0.400 O 0.600 ? Z: 6 2.895 1.450 0.439 0.299 0.800 0.600 CB 0.971 Z: 7 4.025 1.661 0.239 0.505 0.667 0.500 CB 1.192 Z: 7 2.764 1.504 0.064 0.393 0.667 0.500 CB 1.185 5 residues pruned to eliminate duplicates 7 1.678 1.187 0.369 0.249 0.667 0.500 CB 0.844 ? Z: 8 3.557 1.394 0.291 0.492 0.714 0.429 CB 1.053 8 residues pruned to eliminate duplicates Z: 8 2.908 1.328 0.164 0.538 0.714 0.286 O 0.959 6 1.992 1.440 -0.065 0.706 0.800 0.600 CB 0.686 ? 8 1.344 1.306 0.222 0.203 0.429 0.429 N 1.057 ? Z: 10 3.458 1.924 0.737 0.150 0.444 0.222 CB 1.194 Z: 7 2.991 1.261 0.310 0.375 0.833 0.667 N 1.014 Z: 6 3.124 1.415 1.013 0.297 0.600 0.400 CB 1.025 Using tripeptides from previous cycle as seeds Z: 8 3.881 1.742 0.162 0.225 0.714 0.143 CB 1.400 8 residues pruned to eliminate duplicates Z: 7 4.019 1.800 0.142 0.335 0.667 0.500 O 1.433 Z: 6 5.013 1.979 0.159 0.284 0.800 0.200 CB 1.558 Z: 6 2.935 1.648 0.187 0.215 0.800 0.400 CB 1.174 Z: 6 3.148 1.461 0.267 0.329 0.800 0.600 CB 1.147 6 residues pruned to eliminate duplicates Z: 14 3.635 1.746 0.298 0.155 0.538 0.308 CB 1.261 Z: 6 7.343 1.821 0.330 0.610 1.000 0.600 O 1.222 Z: 7 8.789 1.620 0.326 0.781 1.000 0.833 CB 1.304 6 residues pruned to eliminate duplicates Z: 7 2.686 1.590 -0.074 0.448 1.000 0.333 CB 0.786 Z: 10 9.518 1.990 0.357 0.723 0.667 0.333 CB 1.441 7 residues pruned to eliminate duplicates Z: 8 13.537 2.098 0.282 0.842 1.000 0.714 CB 1.417 9 residues pruned to eliminate duplicates Z: 10 12.850 2.118 0.307 0.728 1.000 0.333 CB 1.260 10 residues pruned to eliminate duplicates Z: 12 8.539 1.928 0.195 0.455 0.727 0.455 CB 1.610 11 residues pruned to eliminate duplicates Z: 10 9.084 2.047 -0.126 0.714 1.000 0.778 CB 1.394 10 residues pruned to eliminate duplicates Z: 11 9.794 2.091 0.204 0.473 0.800 0.500 CB 1.580 11 residues pruned to eliminate duplicates Z: 11 10.766 2.205 0.129 0.657 0.800 0.600 CB 1.478 11 residues pruned to eliminate duplicates Z: 9 14.368 2.255 0.396 0.584 0.875 0.750 CB 1.701 12 residues pruned to eliminate duplicates Z: 11 8.399 1.825 0.266 0.738 0.900 0.700 CB 1.032 9 residues pruned to eliminate duplicates Z: 6 10.114 2.183 0.648 0.281 1.000 0.200 CB 1.610 Z: 7 8.986 2.048 0.470 0.302 1.000 0.000 CB 1.520 6 residues pruned to eliminate duplicates Z: 6 5.175 1.559 0.868 0.483 0.800 0.600 CB 1.011 Z: 8 11.182 1.422 0.823 0.792 1.000 0.571 O 1.262 6 residues pruned to eliminate duplicates Z: 6 6.627 1.436 0.813 0.764 0.800 0.600 O 1.126 6 residues pruned to eliminate duplicates Z: 9 4.836 1.434 1.087 0.246 0.625 0.250 CB 1.225 5 residues pruned to eliminate duplicates Z: 6 11.811 2.472 0.148 0.528 1.000 0.200 CB 1.810 5 residues pruned to eliminate duplicates Z: 8 5.685 1.932 0.285 0.498 0.714 0.429 CB 1.215 8 residues pruned to eliminate duplicates Z: 7 9.655 2.201 0.346 0.510 0.833 0.500 CB 1.581 6 residues pruned to eliminate duplicates 6 1.616 1.837 0.887 0.474 0.200 0.200 CB 1.070 ? Z: 8 5.155 1.834 1.127 0.500 0.571 0.286 CB 0.874 Z: 14 17.046 2.153 0.856 0.532 0.846 0.462 CB 1.354 11 residues pruned to eliminate duplicates Z: 10 9.614 2.351 0.250 0.405 0.667 0.333 CB 1.807 10 residues pruned to eliminate duplicates Z: 19 12.241 2.055 0.432 0.302 0.778 0.444 CB 1.572 19 residues pruned to eliminate duplicates Z: 14 13.375 2.202 0.663 0.348 0.692 0.462 N 1.724 22 residues pruned to eliminate duplicates Z: 11 14.675 2.252 0.695 0.512 0.900 0.600 CB 1.335 11 residues pruned to eliminate duplicates Z: 12 15.093 2.415 0.529 0.486 0.636 0.364 O 1.965 12 residues pruned to eliminate duplicates Z: 11 14.496 2.465 0.422 0.527 0.800 0.600 CB 1.593 11 residues pruned to eliminate duplicates Z: 9 10.421 2.518 0.722 0.429 0.500 0.375 CB 1.829 Z: 13 13.851 2.404 0.472 0.377 0.667 0.417 CB 1.933 16 residues pruned to eliminate duplicates Z: 6 2.165 2.243 0.747 0.380 0.200 0.000 CB 1.403 6 residues pruned to eliminate duplicates Z: 17 13.067 2.152 0.569 0.412 0.750 0.312 CB 1.414 17 residues pruned to eliminate duplicates 6 1.754 1.804 0.704 0.277 0.400 0.400 CB 0.820 ? Z: 6 6.926 1.711 0.859 0.524 0.800 0.600 O 1.188 Z: 6 3.354 1.626 0.454 0.430 0.600 0.400 N 1.137 6 residues pruned to eliminate duplicates Z: 8 5.756 1.662 0.375 0.356 0.857 0.143 CB 1.299 Z: 9 10.115 2.172 0.326 0.617 0.750 0.625 CB 1.483 8 residues pruned to eliminate duplicates Z: 10 13.624 2.070 0.218 0.879 0.889 0.778 CB 1.469 9 residues pruned to eliminate duplicates Z: 10 17.270 2.164 0.455 0.819 0.889 0.667 CB 1.560 10 residues pruned to eliminate duplicates Z: 10 18.175 2.154 0.504 0.784 0.889 0.667 CB 1.638 10 residues pruned to eliminate duplicates Z: 16 10.268 1.808 0.573 0.487 0.733 0.467 CB 1.288 16 residues pruned to eliminate duplicates Z: 12 7.367 2.017 -0.028 0.547 0.727 0.636 CB 1.487 12 residues pruned to eliminate duplicates Z: 7 4.117 1.882 0.289 0.147 0.833 0.500 N 1.286 Z: 23 9.851 2.061 0.261 0.165 0.727 0.273 CB 1.669 46 residues pruned to eliminate duplicates Z: 10 3.451 1.836 0.351 0.072 0.556 0.000 N 1.457 Z: 6 2.533 1.545 0.336 0.341 0.600 0.200 CB 1.087 5 residues pruned to eliminate duplicates 148 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 8 D: 7 E: 7 F: 8 G: 6 H: 6 I: 14 J: 7 K: 7 L: 11 M: 7 N: 8 O: 8 P: 14 Q: 6 R: 10 CC for partial structure against native data = 10.47 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.602, Connect. = 0.657 for dens.mod. cycle 1 = 0.300, Contrast = 0.690, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.698, Connect. = 0.695 for dens.mod. cycle 3 = 0.300, Contrast = 0.679, Connect. = 0.704 for dens.mod. cycle 4 = 0.300, Contrast = 0.665, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.656, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.647, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.641, Connect. = 0.722 for dens.mod. cycle 8 = 0.300, Contrast = 0.634, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.630, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2109 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 508 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.556 2.326 0.385 0.596 0.714 0.714 O 1.582 B: 13 5.353 2.314 0.502 0.099 0.500 0.250 CB 1.484 C: 7 7.687 2.532 0.830 0.228 0.500 0.333 N 1.862 D: 7 7.573 2.351 1.295 0.172 0.500 0.167 CB 1.705 E: 11 7.510 2.231 0.734 0.471 0.600 0.300 CB 1.054 F: 10 6.974 2.221 0.437 0.253 0.667 0.444 CB 1.450 G: 8 5.196 1.911 0.596 0.257 0.571 0.429 N 1.490 H: 6 5.620 2.041 0.234 0.378 1.000 0.800 CB 1.137 I: 8 11.261 2.726 0.721 0.214 0.571 0.571 CB 2.224 J: 6 12.993 2.239 0.699 0.819 0.800 0.800 CB 1.447 K: 6 7.018 2.025 0.474 0.855 0.800 0.600 CB 0.970 6 residues pruned to eliminate duplicates L: 6 5.806 1.610 0.449 0.789 1.000 0.800 O 0.863 M: 6 12.899 2.228 0.918 0.630 0.800 0.400 CB 1.494 N: 6 6.991 1.612 0.479 0.821 1.000 0.800 N 0.993 O: 9 3.710 1.781 0.520 0.312 0.500 0.250 CB 1.193 P: 7 2.122 2.092 -0.442 0.493 0.667 0.500 CB 1.121 Q: 6 22.932 2.777 0.667 0.688 0.800 0.800 CB 2.331 10 residues pruned to eliminate duplicates R: 7 7.184 1.749 0.399 0.705 0.833 0.833 N 1.194 S: 8 2.676 1.500 0.274 0.293 0.714 0.286 CB 0.935 T: 6 4.040 1.628 0.304 0.546 0.800 0.400 CB 1.017 U: 6 8.312 2.034 0.116 0.693 0.800 0.800 O 1.717 V: 8 7.677 1.705 0.909 0.636 0.857 0.429 CB 0.916 W: 9 3.854 1.703 0.846 0.204 0.500 0.250 O 1.232 X: 6 5.726 1.493 0.620 0.463 1.000 0.600 N 1.099 Y: 7 3.659 1.739 0.419 0.615 0.667 0.333 CB 0.814 Z: 9 6.965 2.139 0.371 0.492 0.625 0.625 CB 1.354 Z: 7 6.127 1.919 0.484 0.584 0.667 0.667 CB 1.216 Z: 7 7.778 2.036 0.342 0.494 0.833 0.500 CB 1.403 Z: 9 4.472 1.588 0.153 0.276 0.875 0.500 CB 1.272 Z: 6 6.157 1.584 0.172 0.832 1.000 0.800 O 1.114 Z: 8 4.255 1.694 0.540 0.214 0.714 0.429 CB 1.208 Z: 9 3.586 2.024 0.242 0.193 0.375 0.250 CB 1.940 Z: 7 11.744 2.290 0.551 0.291 0.833 0.167 CB 2.048 5 residues pruned to eliminate duplicates Z: 6 2.946 1.519 0.253 0.236 0.800 0.200 N 1.175 Z: 6 3.244 1.060 0.281 0.851 1.000 0.800 CB 0.790 Z: 8 6.674 1.787 0.226 0.336 0.857 0.286 CB 1.606 Z: 7 2.449 1.540 0.164 0.237 0.667 0.500 O 1.136 Z: 11 5.436 1.797 0.480 0.252 0.600 0.400 CB 1.432 Z: 7 3.486 2.092 0.205 0.299 0.500 0.500 N 1.413 Z: 9 6.576 1.495 0.592 0.381 0.875 0.500 CB 1.267 Z: 9 11.292 2.074 0.517 0.478 0.750 0.375 CB 1.730 8 residues pruned to eliminate duplicates Z: 8 6.614 1.550 0.185 0.476 1.000 0.429 CB 1.394 Z: 7 2.542 1.969 -0.392 0.447 0.833 0.667 CB 1.098 Z: 6 8.396 1.364 0.749 0.765 1.000 0.600 CB 1.245 Z: 6 8.264 1.715 0.330 0.813 1.000 0.800 O 1.235 Z: 7 2.409 1.535 0.386 0.291 0.667 0.167 CB 0.876 Z: 6 3.851 1.684 0.488 0.352 0.600 0.400 N 1.345 Z: 8 6.678 2.286 0.640 0.336 0.714 0.286 CB 1.128 8 residues pruned to eliminate duplicates Z: 8 4.060 1.459 0.499 0.395 0.857 0.286 CB 0.914 Z: 7 3.265 1.580 0.351 0.355 0.667 0.333 CB 1.095 Z: 6 5.747 1.510 1.205 0.579 0.600 0.600 N 1.193 Z: 7 2.943 1.641 -0.109 0.378 0.667 0.333 CB 1.403 Z: 8 7.635 1.459 1.014 0.619 0.857 0.857 N 1.024 Z: 10 3.797 1.399 0.335 0.277 0.778 0.333 N 1.120 Z: 7 4.440 1.577 0.546 0.471 0.833 0.500 CB 0.919 Z: 8 2.679 1.415 0.140 0.536 0.714 0.571 CB 0.848 6 1.850 1.353 0.424 0.298 0.800 0.400 CB 0.673 ? Z: 6 2.238 1.375 0.370 0.356 0.600 0.400 CB 1.035 Z: 7 6.636 1.322 0.839 0.808 1.000 1.000 N 0.852 Z: 6 3.352 1.603 0.520 0.114 0.800 0.400 N 1.252 Z: 8 5.412 1.902 0.687 0.209 0.571 0.429 CB 1.573 Z: 6 2.571 1.323 0.357 0.215 0.800 0.200 CB 1.121 Z: 9 4.149 1.460 0.386 0.415 0.625 0.375 CB 1.268 Z: 8 5.266 1.938 0.642 0.338 0.571 0.429 N 1.306 Z: 6 5.579 1.677 0.111 0.701 1.000 0.600 CB 1.114 Z: 7 2.629 1.575 0.164 0.208 0.667 0.167 N 1.241 Z: 7 2.756 1.341 0.296 0.421 0.667 0.500 CB 1.054 6 1.787 1.103 0.263 0.339 0.800 0.400 CB 0.854 ? Z: 7 3.983 1.717 0.208 0.276 0.667 0.333 N 1.516 Z: 11 4.453 1.840 0.154 0.417 0.500 0.400 CB 1.447 Z: 11 6.285 1.860 0.135 0.398 0.700 0.300 CB 1.498 6 1.818 1.415 0.146 0.398 0.800 0.400 CB 0.698 ? Z: 7 2.537 1.460 0.512 0.475 0.500 0.333 CB 0.963 Z: 6 4.241 1.550 1.025 0.292 0.600 0.200 CB 1.273 Z: 6 3.888 1.207 0.359 0.725 1.000 0.600 CB 0.866 Z: 7 2.607 1.705 0.042 0.304 0.667 0.500 CB 1.118 6 1.393 1.326 0.572 0.289 0.400 0.400 N 0.947 ? 8 1.796 1.717 0.475 0.246 0.286 0.286 CB 1.258 ? Z: 8 5.032 1.265 0.724 0.405 0.857 0.429 CB 1.124 Z: 7 2.290 1.622 0.493 0.201 0.500 0.167 N 1.100 Z: 6 3.534 1.706 0.401 0.208 0.800 0.200 N 1.168 Z: 6 2.565 1.167 -0.005 0.662 1.000 0.600 O 0.850 Using tripeptides from previous cycle as seeds Z: 9 3.571 1.635 0.315 0.244 0.625 0.375 CB 1.263 4 residues pruned to eliminate duplicates Z: 6 2.759 1.403 0.392 0.225 0.800 0.200 CB 1.088 7 1.996 1.346 0.330 0.229 0.667 0.333 N 0.937 ? Z: 6 3.036 1.621 0.566 0.283 0.600 0.600 CB 1.139 Z: 6 6.943 1.732 0.508 0.630 1.000 0.200 CB 1.052 Z: 6 3.591 1.783 0.509 0.516 0.800 0.400 CB 0.734 6 residues pruned to eliminate duplicates Z: 7 4.163 1.779 -0.251 0.444 1.000 0.500 CB 1.350 Z: 10 6.651 2.182 0.408 0.415 0.556 0.333 CB 1.419 10 residues pruned to eliminate duplicates Z: 9 7.991 2.238 0.296 0.383 0.625 0.500 CB 1.764 9 residues pruned to eliminate duplicates Z: 11 8.669 2.091 0.151 0.407 0.800 0.200 CB 1.569 11 residues pruned to eliminate duplicates Z: 10 9.601 2.137 0.364 0.415 0.778 0.333 CB 1.543 9 residues pruned to eliminate duplicates Z: 8 12.705 2.239 0.324 0.647 1.000 0.429 CB 1.412 7 residues pruned to eliminate duplicates Z: 14 11.624 1.770 0.386 0.638 0.846 0.615 CB 1.365 12 residues pruned to eliminate duplicates Z: 10 8.801 1.760 0.176 0.676 0.889 0.556 CB 1.356 10 residues pruned to eliminate duplicates Z: 12 4.757 2.007 0.160 0.329 0.636 0.273 CB 1.168 12 residues pruned to eliminate duplicates Z: 11 4.303 1.889 0.135 0.161 0.600 0.400 CB 1.602 Z: 6 4.767 1.888 0.286 0.237 0.800 0.000 CB 1.489 Z: 6 8.499 2.027 0.427 0.259 1.000 0.200 O 1.731 6 residues pruned to eliminate duplicates Z: 7 6.376 1.703 0.533 0.467 0.833 0.167 CB 1.238 6 residues pruned to eliminate duplicates Z: 7 3.247 1.414 0.094 0.658 0.833 0.333 CB 0.888 4 residues pruned to eliminate duplicates Z: 7 10.082 1.777 0.347 0.735 1.000 0.333 O 1.392 14 residues pruned to eliminate duplicates Z: 6 11.239 2.445 0.184 0.558 0.800 0.800 CB 2.052 Z: 6 14.839 1.974 0.932 0.712 0.800 0.600 N 1.795 6 residues pruned to eliminate duplicates Z: 6 14.324 1.968 0.456 0.767 1.000 1.000 N 1.765 6 residues pruned to eliminate duplicates Z: 7 7.814 2.197 0.234 0.459 0.833 0.500 CB 1.473 7 residues pruned to eliminate duplicates Z: 6 8.189 2.123 0.408 0.415 0.800 0.400 N 1.672 Z: 9 12.862 2.577 0.480 0.484 0.625 0.375 CB 1.939 13 residues pruned to eliminate duplicates Z: 11 17.612 2.655 0.606 0.445 0.700 0.400 CB 1.974 9 residues pruned to eliminate duplicates Z: 10 20.897 2.774 0.527 0.589 0.889 0.667 CB 1.699 8 residues pruned to eliminate duplicates Z: 8 17.567 2.859 0.207 0.499 0.857 0.714 CB 2.248 8 residues pruned to eliminate duplicates Z: 13 15.894 2.596 0.383 0.373 0.750 0.500 CB 1.951 13 residues pruned to eliminate duplicates Z: 12 15.482 2.596 0.257 0.488 0.727 0.455 CB 1.991 12 residues pruned to eliminate duplicates Z: 13 13.307 2.449 0.274 0.399 0.833 0.417 CB 1.643 12 residues pruned to eliminate duplicates Z: 9 13.980 2.695 0.259 0.599 0.750 0.625 CB 1.767 Z: 8 25.317 2.753 0.936 0.685 0.857 0.714 CB 1.767 8 residues pruned to eliminate duplicates Z: 9 24.808 2.743 0.586 0.664 0.875 0.625 CB 1.979 9 residues pruned to eliminate duplicates Z: 11 22.547 2.471 0.553 0.664 0.800 0.500 CB 1.996 20 residues pruned to eliminate duplicates Z: 8 4.071 1.395 0.415 0.590 0.714 0.429 O 1.001 Z: 6 6.875 1.550 0.448 0.868 1.000 1.000 N 1.001 6 residues pruned to eliminate duplicates Z: 7 13.370 1.551 0.931 0.809 1.000 0.667 CB 1.393 8 residues pruned to eliminate duplicates Z: 7 8.327 1.469 1.114 0.497 1.000 0.500 O 1.098 7 residues pruned to eliminate duplicates Z: 8 4.258 2.153 -0.080 0.340 0.714 0.714 CB 1.355 8 residues pruned to eliminate duplicates Z: 6 3.225 2.377 -0.340 0.425 0.800 0.600 CB 1.243 6 residues pruned to eliminate duplicates Z: 8 12.098 2.231 0.059 0.866 0.857 0.571 CB 1.653 11 residues pruned to eliminate duplicates Z: 8 10.642 2.212 0.004 0.802 0.857 0.857 CB 1.622 8 residues pruned to eliminate duplicates Z: 8 20.327 2.207 0.494 0.896 1.000 0.857 CB 1.669 8 residues pruned to eliminate duplicates Z: 8 15.748 2.230 0.253 0.823 1.000 0.571 CB 1.610 8 residues pruned to eliminate duplicates Z: 7 6.913 2.036 0.314 0.585 0.667 0.167 CB 1.459 7 residues pruned to eliminate duplicates Z: 7 5.281 1.960 0.393 0.521 0.500 0.167 N 1.547 5 residues pruned to eliminate duplicates 122 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 8 D: 6 E: 6 F: 6 G: 6 H: 6 I: 6 J: 7 K: 10 L: 7 M: 6 N: 14 O: 7 P: 10 CC for partial structure against native data = 9.26 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.590, Connect. = 0.650 for dens.mod. cycle 1 = 0.300, Contrast = 0.689, Connect. = 0.673 for dens.mod. cycle 2 = 0.300, Contrast = 0.697, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.677, Connect. = 0.707 for dens.mod. cycle 4 = 0.300, Contrast = 0.665, Connect. = 0.712 for dens.mod. cycle 5 = 0.300, Contrast = 0.657, Connect. = 0.717 for dens.mod. cycle 6 = 0.300, Contrast = 0.649, Connect. = 0.720 for dens.mod. cycle 7 = 0.300, Contrast = 0.644, Connect. = 0.723 for dens.mod. cycle 8 = 0.300, Contrast = 0.640, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.637, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2025 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 490 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.898 2.406 0.387 0.523 0.500 0.167 N 1.888 B: 6 5.406 2.498 0.041 0.537 0.600 0.400 O 1.494 C: 6 3.058 2.376 0.167 0.647 0.600 0.400 CB 0.716 D: 10 13.127 2.535 0.191 0.361 0.889 0.333 O 1.894 E: 10 4.585 1.781 0.692 0.212 0.556 0.222 CB 1.283 F: 9 9.736 2.276 0.269 0.394 0.875 0.625 CB 1.523 G: 6 8.251 1.880 1.070 0.375 0.800 0.600 N 1.355 H: 10 16.205 2.040 0.704 0.645 1.000 0.444 CB 1.357 I: 6 4.324 2.175 0.300 0.273 0.600 0.600 CB 1.474 J: 10 8.094 2.084 0.716 0.214 0.667 0.222 CB 1.584 7 1.968 1.617 -0.222 0.308 0.667 0.333 CB 1.186 ? K: 6 4.295 1.548 0.325 0.584 1.000 0.600 CB 0.864 L: 7 4.409 1.857 0.334 0.300 0.667 0.500 O 1.362 M: 9 7.383 1.951 0.063 0.758 0.875 0.750 CB 1.144 N: 6 8.853 1.881 0.896 0.402 0.800 0.600 CB 1.538 O: 6 7.506 1.601 0.525 0.601 1.000 0.600 N 1.249 P: 8 3.110 1.719 0.357 0.190 0.571 0.429 CB 1.278 Q: 7 2.409 1.801 -0.150 0.298 0.667 0.500 CB 1.208 R: 8 6.060 1.935 0.276 0.565 0.571 0.429 CB 1.525 8 residues pruned to eliminate duplicates S: 6 7.046 2.080 0.102 0.760 0.800 0.800 CB 1.364 T: 9 24.124 2.509 0.472 0.811 1.000 0.750 CB 1.762 6 residues pruned to eliminate duplicates U: 8 9.853 2.178 0.028 0.716 0.857 0.714 CB 1.596 V: 9 17.229 2.480 0.374 0.671 0.750 0.375 CB 2.034 9 residues pruned to eliminate duplicates W: 6 4.397 1.959 -0.214 0.442 1.000 0.800 CB 1.355 X: 7 7.261 1.624 0.478 0.602 1.000 0.500 CB 1.121 Y: 7 7.560 1.415 0.750 0.690 1.000 0.667 N 1.047 Z: 6 4.891 1.663 1.146 0.290 0.800 0.400 CB 0.969 Z: 8 3.107 1.619 0.579 0.334 0.429 0.429 N 1.286 Z: 6 2.215 1.810 -0.098 0.256 0.800 0.400 CB 1.004 Z: 6 2.864 1.303 0.557 0.399 0.800 0.600 CB 0.878 Z: 6 4.092 1.424 0.501 0.298 0.800 0.400 N 1.340 Z: 8 3.165 1.861 0.121 0.369 0.571 0.286 CB 1.154 8 residues pruned to eliminate duplicates Z: 9 6.302 1.722 0.836 0.307 0.625 0.125 N 1.398 Z: 8 2.236 1.741 0.198 0.297 0.571 0.286 CB 0.890 Z: 6 2.609 1.577 0.285 0.298 0.600 0.400 N 1.203 Z: 7 2.304 1.519 0.118 0.247 0.667 0.333 N 1.113 Z: 7 5.220 1.655 0.301 0.521 0.833 0.500 N 1.164 Z: 7 7.713 2.066 0.367 0.665 0.833 0.667 CB 1.148 Z: 6 3.095 1.915 0.085 0.179 0.600 0.400 CB 1.636 Z: 7 2.284 1.456 0.306 0.277 0.667 0.333 O 0.946 Z: 7 2.852 1.568 -0.013 0.457 0.667 0.500 O 1.179 Z: 6 3.455 1.455 0.503 0.403 0.800 0.600 N 0.978 Z: 7 4.037 1.605 0.639 0.465 0.667 0.500 CB 0.974 Z: 6 3.086 1.848 -0.088 0.538 0.600 0.400 CB 1.315 Z: 8 5.410 2.019 0.198 0.274 0.714 0.429 CB 1.530 Z: 8 6.769 1.956 1.347 0.284 0.571 0.286 N 1.244 6 1.990 1.567 0.469 0.395 0.600 0.400 CB 0.720 ? Z: 6 2.971 1.690 0.928 0.100 0.600 0.200 CB 1.133 Z: 6 2.956 1.549 0.358 0.375 0.800 0.400 N 0.898 Z: 7 3.178 1.086 0.480 0.390 1.000 0.500 CB 0.907 Z: 6 3.330 1.532 0.270 0.384 0.800 0.400 CB 1.083 Z: 7 5.959 1.439 0.391 0.695 1.000 0.667 N 1.017 6 1.676 1.341 0.025 0.255 0.600 0.200 CB 1.203 ? Z: 10 11.208 2.216 1.086 0.379 0.778 0.556 CB 1.182 Z: 6 6.462 1.743 0.305 0.363 1.000 0.800 N 1.472 Z: 6 4.374 2.163 0.130 0.496 0.600 0.600 CB 1.339 6 residues pruned to eliminate duplicates Z: 7 4.473 1.719 0.865 0.175 0.667 0.000 CB 1.265 Z: 6 2.158 1.603 -0.046 0.277 0.600 0.600 O 1.353 Z: 12 4.064 1.781 0.195 0.201 0.727 0.364 CB 1.129 Z: 7 3.391 1.642 0.346 0.327 0.667 0.500 CB 1.136 Z: 6 2.801 1.428 0.608 0.289 0.600 0.600 N 1.152 Using tripeptides from previous cycle as seeds Z: 9 10.586 2.192 0.443 0.454 0.750 0.375 CB 1.653 9 residues pruned to eliminate duplicates Z: 11 9.288 2.050 0.572 0.403 0.700 0.300 CB 1.442 10 residues pruned to eliminate duplicates Z: 8 7.453 2.053 0.258 0.631 0.714 0.286 CB 1.349 Z: 8 7.209 2.082 0.383 0.507 0.571 0.286 CB 1.646 Z: 8 10.510 2.091 0.398 0.467 0.857 0.714 CB 1.641 Z: 8 5.666 1.568 0.909 0.259 0.714 0.286 N 1.319 Z: 6 2.958 1.618 0.112 0.336 0.800 0.200 CB 1.100 Z: 6 3.919 1.241 0.508 0.448 1.000 0.600 N 0.988 6 residues pruned to eliminate duplicates Z: 7 2.682 1.463 0.014 0.283 0.833 0.167 O 1.132 6 residues pruned to eliminate duplicates Z: 6 2.640 1.450 0.372 0.648 0.600 0.200 O 0.861 Z: 6 3.274 1.884 0.246 0.407 0.600 0.200 CB 1.146 Z: 6 2.711 1.742 0.056 0.342 0.800 0.000 O 0.979 Z: 8 6.067 2.020 0.411 0.392 0.714 0.000 CB 1.263 6 residues pruned to eliminate duplicates Z: 6 3.583 1.707 -0.079 0.551 0.800 0.400 O 1.212 6 residues pruned to eliminate duplicates Z: 10 5.666 1.935 0.112 0.314 0.778 0.444 CB 1.387 14 residues pruned to eliminate duplicates Z: 6 3.759 1.636 -0.066 0.761 1.000 0.600 O 0.873 6 residues pruned to eliminate duplicates Z: 6 6.861 1.741 0.516 0.641 0.800 0.600 CB 1.275 Z: 6 10.729 1.714 0.645 0.825 1.000 0.400 CB 1.285 6 residues pruned to eliminate duplicates Z: 7 9.154 2.038 0.258 0.650 1.000 0.500 CB 1.267 Z: 6 3.757 2.159 0.423 0.543 0.400 0.400 CB 1.311 6 residues pruned to eliminate duplicates Z: 6 10.037 2.174 0.381 0.519 1.000 0.600 CB 1.467 6 residues pruned to eliminate duplicates Z: 7 13.907 1.797 0.691 0.754 1.000 0.833 O 1.489 6 residues pruned to eliminate duplicates Z: 8 9.775 2.444 0.406 0.423 0.714 0.429 O 1.632 Z: 13 16.248 2.424 0.592 0.501 0.667 0.333 CB 1.821 12 residues pruned to eliminate duplicates Z: 9 9.117 2.483 0.320 0.424 0.625 0.375 CB 1.703 Z: 12 10.481 2.317 0.585 0.402 0.636 0.091 CB 1.499 9 residues pruned to eliminate duplicates Z: 10 11.818 2.276 0.546 0.516 0.667 0.667 CB 1.652 10 residues pruned to eliminate duplicates Z: 7 17.211 2.507 0.610 0.784 1.000 0.667 CB 1.356 Z: 8 15.809 2.433 0.863 0.747 0.714 0.571 CB 1.481 Z: 11 26.561 2.272 0.918 0.730 0.900 0.700 O 1.741 29 residues pruned to eliminate duplicates Z: 9 25.525 2.606 0.804 0.775 0.875 0.625 CB 1.721 9 residues pruned to eliminate duplicates Z: 9 22.061 2.577 0.610 0.777 0.875 0.750 CB 1.682 9 residues pruned to eliminate duplicates Z: 8 6.441 2.004 0.787 0.246 1.000 0.429 N 0.910 Z: 7 9.307 1.559 0.302 0.855 1.000 0.833 CB 1.381 Z: 6 10.064 1.720 0.546 0.831 1.000 0.800 N 1.272 6 residues pruned to eliminate duplicates Z: 7 11.979 1.626 0.584 0.842 1.000 0.667 N 1.415 7 residues pruned to eliminate duplicates Z: 6 3.264 1.226 0.243 0.739 1.000 0.600 O 0.774 6 residues pruned to eliminate duplicates Z: 7 5.367 2.144 -0.003 0.710 0.833 0.667 CB 1.017 7 residues pruned to eliminate duplicates Z: 8 10.918 2.201 0.182 0.683 0.857 0.286 CB 1.564 8 residues pruned to eliminate duplicates Z: 10 13.332 1.878 0.420 0.819 1.000 0.667 CB 1.263 9 residues pruned to eliminate duplicates Z: 9 11.755 2.018 0.361 0.861 0.875 0.750 CB 1.271 9 residues pruned to eliminate duplicates Z: 6 7.642 2.168 0.095 0.605 0.800 0.400 CB 1.627 6 residues pruned to eliminate duplicates Z: 6 8.986 1.932 1.589 0.587 0.600 0.600 CB 1.232 135 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 6 E: 7 F: 6 G: 11 H: 8 I: 6 J: 7 K: 6 L: 6 M: 11 N: 6 O: 8 P: 12 Q: 7 R: 10 CC for partial structure against native data = 9.87 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.600, Connect. = 0.644 for dens.mod. cycle 1 = 0.300, Contrast = 0.696, Connect. = 0.664 for dens.mod. cycle 2 = 0.300, Contrast = 0.707, Connect. = 0.692 for dens.mod. cycle 3 = 0.300, Contrast = 0.687, Connect. = 0.702 for dens.mod. cycle 4 = 0.300, Contrast = 0.672, Connect. = 0.709 for dens.mod. cycle 5 = 0.300, Contrast = 0.662, Connect. = 0.713 for dens.mod. cycle 6 = 0.300, Contrast = 0.653, Connect. = 0.717 for dens.mod. cycle 7 = 0.300, Contrast = 0.647, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.642, Connect. = 0.723 for dens.mod. cycle 9 = 0.300, Contrast = 0.639, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2076 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 507 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 20.036 2.326 0.668 0.782 1.000 0.429 CB 1.522 B: 6 6.496 1.972 0.598 0.449 0.800 0.200 N 1.214 C: 6 3.202 1.695 0.023 0.309 0.800 0.400 N 1.276 D: 8 15.880 2.071 0.541 0.841 1.000 0.857 O 1.403 E: 6 4.229 1.724 0.212 0.295 0.800 0.600 N 1.423 F: 11 8.018 1.769 0.125 0.558 0.800 0.400 O 1.505 G: 6 6.112 2.246 -0.336 0.743 1.000 0.800 CB 1.475 6 residues pruned to eliminate duplicates H: 7 8.012 1.925 0.431 0.434 0.833 0.833 N 1.526 I: 6 6.454 1.902 0.132 0.722 0.800 0.800 N 1.372 J: 7 2.996 1.841 -0.136 0.276 0.667 0.500 N 1.487 K: 6 4.843 1.692 0.674 0.426 0.600 0.400 N 1.376 L: 6 4.929 1.161 0.488 0.827 1.000 0.800 O 0.962 M: 8 4.146 1.752 0.399 0.231 0.714 0.429 CB 1.224 N: 6 3.393 1.878 0.078 0.308 0.600 0.400 O 1.546 O: 7 8.089 1.833 1.230 0.226 0.667 0.500 CB 1.668 P: 6 13.595 2.163 1.019 0.543 0.800 0.600 O 1.668 Q: 6 2.140 1.166 0.608 0.576 0.800 0.600 O 0.593 R: 6 4.542 1.651 0.188 0.538 0.800 0.600 CB 1.248 S: 8 4.836 1.603 0.404 0.746 0.857 0.571 CB 0.761 T: 8 7.100 1.707 0.700 0.478 0.857 0.429 CB 1.103 U: 8 10.011 1.948 0.218 0.491 1.000 0.714 CB 1.609 V: 6 4.534 1.172 0.832 0.782 1.000 0.800 CB 0.737 W: 6 2.790 1.656 0.479 0.293 0.600 0.400 CB 1.070 X: 7 4.623 1.687 0.185 0.345 0.833 0.333 O 1.341 Y: 6 8.743 1.518 1.290 0.663 0.800 0.600 N 1.209 Z: 6 2.508 1.608 0.336 0.275 0.600 0.400 CB 1.124 Z: 6 3.666 1.305 0.479 0.448 0.800 0.400 N 1.121 Z: 10 9.104 2.107 0.280 0.540 0.889 0.667 CB 1.218 Z: 7 4.216 2.109 0.035 0.329 0.667 0.500 N 1.427 Z: 6 2.449 1.529 0.584 0.212 0.600 0.000 CB 1.059 Z: 8 2.732 1.533 0.524 0.071 0.571 0.143 O 1.354 Z: 6 2.981 1.499 0.162 0.415 0.800 0.600 CB 1.046 Z: 7 3.855 1.312 0.467 0.452 0.833 0.500 CB 1.031 6 1.160 0.929 0.136 0.427 0.800 0.600 CB 0.663 ? Z: 6 5.445 2.057 0.176 0.335 0.800 0.200 CB 1.508 Z: 9 6.661 1.893 1.029 0.254 0.625 0.250 CB 1.301 Z: 9 3.995 1.295 0.495 0.375 0.875 0.250 O 0.953 Z: 8 6.778 2.079 0.178 0.509 0.714 0.714 CB 1.451 Z: 8 5.725 1.587 0.422 0.340 0.857 0.286 O 1.331 Z: 6 2.885 1.482 0.423 0.295 0.600 0.400 CB 1.282 6 1.609 1.400 0.190 0.316 0.800 0.400 CB 0.662 ? Z: 7 3.209 1.401 0.142 0.322 1.000 0.833 CB 0.995 Z: 7 13.575 2.330 0.924 0.254 1.000 0.500 CB 1.640 7 1.949 1.850 0.145 0.154 0.500 0.167 CB 1.149 ? Z: 12 9.553 1.810 0.388 0.497 0.727 0.455 O 1.581 Z: 6 2.118 1.146 0.778 0.290 0.800 0.400 CB 0.735 Z: 6 2.291 1.457 0.248 0.481 0.600 0.600 CB 0.958 Z: 8 2.557 1.102 0.281 0.429 0.857 0.286 N 0.859 Z: 10 5.908 1.935 0.222 0.388 0.778 0.222 CB 1.206 Z: 9 4.657 1.697 0.074 0.375 0.750 0.375 N 1.376 Z: 6 2.804 1.789 0.251 0.100 0.800 0.400 CB 1.167 Z: 6 2.128 1.326 0.194 0.402 0.600 0.600 O 1.111 Using tripeptides from previous cycle as seeds Z: 7 3.214 1.648 0.020 0.378 0.833 0.333 N 1.068 Z: 7 6.821 1.601 0.292 0.650 1.000 0.500 O 1.170 7 residues pruned to eliminate duplicates Z: 6 5.370 1.676 0.466 0.406 0.800 0.400 CB 1.349 Z: 6 2.986 1.276 1.104 0.425 0.800 0.400 N 0.672 Z: 6 4.110 1.791 -0.035 0.511 0.800 0.600 N 1.315 Z: 9 4.157 1.925 -0.228 0.757 0.625 0.500 O 1.259 Z: 8 9.904 1.964 0.209 0.743 0.857 0.571 CB 1.479 25 residues pruned to eliminate duplicates Z: 8 11.880 2.080 0.195 0.714 1.000 0.571 CB 1.488 11 residues pruned to eliminate duplicates Z: 7 11.725 2.155 0.328 0.732 0.833 0.500 CB 1.629 7 residues pruned to eliminate duplicates Z: 10 9.686 2.080 0.204 0.520 0.889 0.556 CB 1.422 10 residues pruned to eliminate duplicates Z: 15 11.989 2.002 0.593 0.364 0.714 0.500 CB 1.628 16 residues pruned to eliminate duplicates Z: 10 7.940 1.947 0.204 0.512 0.889 0.222 CB 1.255 10 residues pruned to eliminate duplicates Z: 12 4.954 1.787 0.333 0.337 0.545 0.364 N 1.374 12 residues pruned to eliminate duplicates Z: 17 9.533 1.664 0.733 0.335 0.750 0.312 CB 1.319 Z: 6 3.953 1.765 0.075 0.560 0.800 0.400 CB 1.098 Z: 7 3.668 1.319 1.262 0.616 0.500 0.333 CB 0.899 6 residues pruned to eliminate duplicates Z: 6 2.733 1.580 -0.059 0.769 0.600 0.400 O 1.080 Z: 7 4.420 1.412 0.221 0.765 0.833 0.833 O 0.992 6 residues pruned to eliminate duplicates Z: 8 5.428 1.363 0.524 0.727 0.857 0.429 O 0.939 7 residues pruned to eliminate duplicates Z: 6 4.928 1.620 0.390 0.396 0.800 0.200 N 1.366 Z: 8 3.376 1.717 0.742 0.071 0.571 0.286 N 1.306 Z: 10 9.925 2.008 0.175 0.626 1.000 0.556 CB 1.245 8 residues pruned to eliminate duplicates Z: 6 3.177 1.572 0.167 0.560 0.800 0.200 O 0.913 6 residues pruned to eliminate duplicates Z: 7 2.592 1.381 0.832 0.225 0.667 0.500 O 0.866 Z: 6 9.421 1.581 1.092 0.807 1.000 0.600 O 0.975 Z: 8 12.101 1.748 0.699 0.766 0.857 0.714 N 1.419 13 residues pruned to eliminate duplicates Z: 7 11.313 1.936 0.546 0.745 0.833 0.833 CB 1.487 7 residues pruned to eliminate duplicates Z: 7 3.045 2.179 0.362 0.266 0.333 0.167 CB 1.641 Z: 8 11.975 1.851 0.731 0.661 0.857 0.429 CB 1.419 7 residues pruned to eliminate duplicates Z: 7 9.175 1.761 0.484 0.764 1.000 0.667 CB 1.134 7 residues pruned to eliminate duplicates Z: 6 5.842 1.968 0.933 0.420 0.600 0.400 N 1.245 Z: 7 4.850 2.338 0.503 0.452 0.500 0.333 CB 1.184 5 residues pruned to eliminate duplicates Z: 12 11.400 2.126 0.425 0.531 0.909 0.182 CB 1.211 11 residues pruned to eliminate duplicates Z: 8 11.229 2.353 0.009 0.682 1.000 0.714 CB 1.513 8 residues pruned to eliminate duplicates Z: 9 7.967 2.495 0.196 0.380 0.625 0.250 CB 1.717 9 residues pruned to eliminate duplicates Z: 6 13.182 2.841 0.608 0.369 0.800 0.200 CB 1.856 Z: 8 12.953 2.461 1.058 0.454 0.571 0.143 N 1.774 Z: 9 10.417 2.432 0.519 0.486 0.625 0.500 CB 1.617 Z: 6 5.361 1.636 0.647 0.634 0.600 0.200 O 1.308 Z: 7 7.553 1.776 0.136 0.824 0.833 0.667 CB 1.385 6 residues pruned to eliminate duplicates Z: 8 10.384 1.607 0.259 0.847 1.000 0.857 O 1.440 7 residues pruned to eliminate duplicates Z: 6 5.615 1.546 0.392 0.650 0.800 0.400 N 1.268 6 residues pruned to eliminate duplicates Z: 8 5.799 1.870 0.398 0.439 0.571 0.429 O 1.562 Z: 9 13.392 1.961 0.584 0.837 1.000 0.500 CB 1.140 14 residues pruned to eliminate duplicates Z: 8 7.269 1.871 -0.058 0.692 1.000 0.857 CB 1.307 8 residues pruned to eliminate duplicates Z: 10 9.365 1.794 0.349 0.582 0.778 0.444 CB 1.533 11 residues pruned to eliminate duplicates Z: 12 7.577 1.661 0.290 0.700 0.818 0.364 O 1.086 12 residues pruned to eliminate duplicates Z: 8 7.204 1.995 0.428 0.624 0.714 0.429 CB 1.191 8 residues pruned to eliminate duplicates 141 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 7 D: 6 E: 6 F: 7 G: 8 H: 7 I: 7 J: 6 K: 17 L: 7 M: 8 N: 6 O: 10 P: 8 Q: 8 R: 9 CC for partial structure against native data = 6.94 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.605, Connect. = 0.651 for dens.mod. cycle 1 = 0.300, Contrast = 0.723, Connect. = 0.669 for dens.mod. cycle 2 = 0.300, Contrast = 0.730, Connect. = 0.697 for dens.mod. cycle 3 = 0.300, Contrast = 0.713, Connect. = 0.705 for dens.mod. cycle 4 = 0.300, Contrast = 0.697, Connect. = 0.711 for dens.mod. cycle 5 = 0.300, Contrast = 0.686, Connect. = 0.715 for dens.mod. cycle 6 = 0.300, Contrast = 0.678, Connect. = 0.718 for dens.mod. cycle 7 = 0.300, Contrast = 0.671, Connect. = 0.720 for dens.mod. cycle 8 = 0.300, Contrast = 0.665, Connect. = 0.722 for dens.mod. cycle 9 = 0.300, Contrast = 0.660, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 2073 peaks > 0.5 sigma used to seed fragment search Space for about 1560 unique residues taking solvent into account 509 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 3.769 1.962 0.612 0.186 0.500 0.375 CB 1.228 B: 8 10.597 2.270 0.703 0.640 0.714 0.429 CB 1.272 C: 6 5.723 2.562 0.602 0.288 0.800 0.600 CB 0.989 D: 8 6.507 1.863 0.729 0.268 0.857 0.286 CB 1.160 6 1.445 1.938 0.422 0.350 0.600 0.200 CB 0.460 ? E: 6 6.035 1.893 0.006 0.422 1.000 0.600 O 1.536 F: 7 8.839 1.762 0.550 0.522 1.000 0.667 CB 1.292 G: 8 13.769 2.255 0.597 0.734 0.857 0.571 CB 1.367 8 residues pruned to eliminate duplicates H: 8 2.512 2.255 0.195 0.203 0.429 0.286 CB 1.169 I: 6 5.346 1.956 -0.044 0.471 0.800 0.400 N 1.646 J: 7 5.637 1.634 0.612 0.253 0.833 0.333 N 1.392 K: 10 4.574 1.827 0.264 0.194 0.667 0.333 CB 1.426 L: 7 4.357 2.015 0.342 0.360 0.667 0.667 CB 1.147 M: 8 11.413 1.716 0.916 0.594 0.857 0.429 O 1.399 N: 6 3.531 1.638 -0.068 0.475 0.800 0.200 CB 1.327 O: 6 4.269 1.468 0.704 0.291 0.800 0.400 CB 1.207 P: 7 6.391 1.999 0.409 0.377 0.833 0.667 CB 1.268 Q: 7 2.314 1.342 0.143 0.402 0.667 0.333 CB 1.024 R: 7 3.021 1.388 0.270 0.386 0.667 0.333 O 1.186 S: 8 4.128 1.545 0.750 0.398 0.571 0.143 O 1.124 T: 8 4.096 1.996 0.940 0.184 0.571 0.429 CB 1.023 U: 8 7.769 1.666 0.308 0.769 0.857 0.571 CB 1.238 7 1.328 1.210 -0.054 0.374 0.833 0.667 N 0.650 ? V: 6 2.131 1.590 -0.311 0.257 1.000 0.200 CB 1.148 W: 8 4.366 1.564 0.021 0.385 0.857 0.571 N 1.363 X: 6 2.150 1.588 0.556 0.487 0.600 0.400 CB 0.657 Y: 8 4.798 1.650 0.060 0.365 0.857 0.571 CB 1.398 8 residues pruned to eliminate duplicates Z: 8 4.616 1.753 0.129 0.457 0.857 0.571 CB 1.075 Z: 6 3.173 1.516 0.323 0.296 0.800 0.400 CB 1.111 Z: 7 5.434 1.736 0.051 0.536 1.000 0.500 CB 1.172 14 residues pruned to eliminate duplicates Z: 7 2.867 1.755 0.150 0.206 0.667 0.333 CB 1.233 7 1.730 1.427 0.353 0.319 0.500 0.167 CB 0.893 ? Z: 6 2.080 1.203 0.021 0.625 0.800 0.800 N 0.841 Z: 6 2.192 1.175 0.392 0.332 0.800 0.600 C 0.901 Z: 7 4.790 1.651 0.390 0.462 0.667 0.500 O 1.328 Z: 6 3.891 1.506 0.523 0.295 0.800 0.400 O 1.193 Z: 6 2.703 1.406 0.738 0.300 0.600 0.400 N 1.030 Z: 8 5.210 1.408 0.798 0.421 0.714 0.571 O 1.183 Z: 10 3.884 1.537 0.277 0.156 0.889 0.444 O 1.132 Z: 6 2.202 1.225 0.503 0.280 0.800 0.400 CB 0.857 Z: 6 2.965 1.407 0.272 0.329 0.800 0.600 O 1.117 Z: 6 3.279 1.323 0.219 0.634 0.800 0.800 O 1.002 Z: 6 3.241 1.417 0.234 0.404 0.800 0.400 O 1.146 7 1.767 1.289 -0.103 0.260 0.833 0.167 CB 0.986 ? Z: 6 6.885 1.518 0.446 0.575 1.000 0.600 C 1.305 Z: 11 3.444 2.011 0.591 0.229 0.500 0.400 CB 0.934 Z: 8 2.932 1.170 0.530 0.575 0.714 0.429 N 0.806 Z: 7 3.637 1.520 0.312 0.286 0.833 0.167 O 1.137 Z: 8 4.535 1.522 0.342 0.385 0.714 0.571 O 1.328 Z: 9 2.378 1.120 0.335 0.290 0.875 0.375 CB 0.814 Using tripeptides from previous cycle as seeds Z: 8 3.086 2.208 0.213 0.176 0.429 0.286 CB 1.504 Z: 10 10.913 2.133 0.312 0.644 0.667 0.556 CB 1.704 Z: 7 10.999 2.445 -0.031 0.746 0.833 0.500 CB 1.826 7 residues pruned to eliminate duplicates Z: 9 14.838 2.429 0.674 0.490 0.750 0.250 CB 1.738 9 residues pruned to eliminate duplicates Z: 9 15.951 2.312 0.785 0.698 0.750 0.375 CB 1.521 10 residues pruned to eliminate duplicates Z: 9 11.105 2.263 0.457 0.689 0.750 0.250 CB 1.335 9 residues pruned to eliminate duplicates Z: 8 2.514 1.431 0.871 0.109 0.571 0.429 CB 1.021 Z: 6 3.549 1.423 0.875 0.451 0.600 0.600 CB 1.042 5 residues pruned to eliminate duplicates Z: 6 3.655 1.466 0.645 0.470 0.800 0.600 CB 0.873 Z: 6 2.298 1.157 0.389 0.456 0.800 0.400 O 0.836 Z: 7 5.678 1.809 -0.004 0.790 1.000 0.333 CB 0.997 Z: 6 7.225 1.928 0.012 0.776 1.000 0.800 CB 1.297 6 residues pruned to eliminate duplicates Z: 8 3.404 1.740 0.056 0.575 0.571 0.429 CB 1.140 8 residues pruned to eliminate duplicates Z: 6 4.936 2.076 0.371 0.505 0.600 0.200 CB 1.286 6 residues pruned to eliminate duplicates Z: 11 5.052 1.596 0.422 0.415 0.800 0.500 CB 0.961 6 1.524 1.106 0.455 0.406 0.600 0.400 N 0.780 ? Z: 6 2.350 1.643 -0.092 0.772 1.000 0.600 CB 0.554 Z: 6 6.932 1.520 0.515 0.783 1.000 0.600 CB 1.049 5 residues pruned to eliminate duplicates Z: 6 9.407 1.792 1.081 0.445 0.800 0.200 O 1.493 Z: 7 8.821 1.552 1.020 0.739 0.833 0.667 N 1.112 5 residues pruned to eliminate duplicates Z: 7 4.692 1.457 0.477 0.610 0.833 0.500 O 0.961 7 residues pruned to eliminate duplicates Z: 6 3.138 1.687 0.346 0.424 0.600 0.200 CB 1.115 6 residues pruned to eliminate duplicates Z: 6 4.385 1.679 0.734 0.562 0.600 0.400 CB 1.057 5 residues pruned to eliminate duplicates Z: 6 2.476 1.701 0.428 0.276 0.800 0.200 CB 0.735 Z: 7 3.719 1.521 0.321 0.640 0.833 0.333 O 0.795 3 residues pruned to eliminate duplicates Z: 7 4.754 1.775 0.242 0.514 0.667 0.167 CB 1.302 Z: 7 9.920 1.651 0.663 0.729 0.833 0.667 O 1.440 6 residues pruned to eliminate duplicates Z: 6 12.042 1.784 1.159 0.687 0.800 0.800 O 1.473 7 residues pruned to eliminate duplicates Z: 6 9.027 1.794 0.990 0.774 0.800 0.600 CB 1.110 6 residues pruned to eliminate duplicates Z: 7 7.353 2.114 0.624 0.432 0.667 0.500 CB 1.407 7 residues pruned to eliminate duplicates Z: 6 12.404 2.158 0.940 0.570 0.800 0.600 CB 1.548 6 residues pruned to eliminate duplicates Z: 6 9.676 2.028 1.155 0.512 0.600 0.400 O 1.631 6 residues pruned to eliminate duplicates Z: 6 8.576 2.117 0.933 0.650 0.600 0.000 N 1.358 Z: 8 5.512 1.409 0.175 0.818 1.000 0.857 CB 0.955 Z: 9 5.905 1.671 0.254 0.741 0.750 0.625 CB 1.070 7 residues pruned to eliminate duplicates Z: 12 6.498 1.506 0.282 0.806 0.909 0.636 CB 0.855 10 residues pruned to eliminate duplicates Z: 8 7.744 1.532 0.313 0.892 1.000 0.714 CB 1.046 8 residues pruned to eliminate duplicates Z: 9 10.656 1.779 0.333 0.796 1.000 0.375 CB 1.226 10 residues pruned to eliminate duplicates 141 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 6 E: 6 F: 8 G: 6 H: 9 I: 9 J: 9 K: 6 L: 6 M: 7 N: 8 O: 8 P: 8 Q: 7 R: 8 S: 11 CC for partial structure against native data = 10.93 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 10 used as input for final density modification = 0.300, Contrast = 0.601, Connect. = 0.650 for dens.mod. cycle 1 = 0.302, Contrast = 0.694, Connect. = 0.667 for dens.mod. cycle 2 = 0.303, Contrast = 0.726, Connect. = 0.700 for dens.mod. cycle 3 = 0.302, Contrast = 0.703, Connect. = 0.707 for dens.mod. cycle 4 = 0.303, Contrast = 0.692, Connect. = 0.713 for dens.mod. cycle 5 = 0.303, Contrast = 0.681, Connect. = 0.716 for dens.mod. cycle 6 = 0.303, Contrast = 0.675, Connect. = 0.719 for dens.mod. cycle 7 = 0.303, Contrast = 0.670, Connect. = 0.722 for dens.mod. cycle 8 = 0.303, Contrast = 0.666, Connect. = 0.724 for dens.mod. cycle 9 = 0.303, Contrast = 0.661, Connect. = 0.726 for dens.mod. cycle 10 TimeTaking 169.15