null ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 14:58:24 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: ./1vll-3.0-parrot-hancs/1vll-3.0-parrot-hancs.phi -a -n -t20 Cell and symmetry only from ./1vll-3.0-parrot-hancs/1vll-3.0-parrot-hancs.ins Phases from ./1vll-3.0-parrot-hancs/1vll-3.0-parrot-hancs.phi Native data from ./1vll-3.0-parrot-hancs/1vll-3.0-parrot-hancs.hkl Listing output to ./1vll-3.0-parrot-hancs/1vll-3.0-parrot-hancs.lst Phases output to ./1vll-3.0-parrot-hancs/1vll-3.0-parrot-hancs.phs Poly-Ala trace output to ./1vll-3.0-parrot-hancs/1vll-3.0-parrot-hancs.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 14888 Reflections read from file ./1vll-3.0-parrot-hancs/1vll-3.0-parrot-hancs.phi 14888 Reflections read from file ./1vll-3.0-parrot-hancs/1vll-3.0-parrot-hancs.hkl 14888 Unique data, highest resolution = 3.000 Angstroms Anisotropic scaling: intensities multiplied by -0.001196h^2 +0.000155k^2 +0.000211l^2 +0.000000kl +0.000000hl +0.000000hk 3 Reflections with d > 3.200 and 0 in range 3.200 > d > 3.000 added Density sharpening factor set to 0.00 Fourier grid = 64 x 128 x 34 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|> = 0.746 = 0.299, Contrast = 0.472, Connect. = 0.701 for dens.mod. cycle 1 = 0.299, Contrast = 0.504, Connect. = 0.700 for dens.mod. cycle 2 = 0.299, Contrast = 0.580, Connect. = 0.717 for dens.mod. cycle 3 = 0.299, Contrast = 0.596, Connect. = 0.723 for dens.mod. cycle 4 = 0.299, Contrast = 0.606, Connect. = 0.727 for dens.mod. cycle 5 = 0.299, Contrast = 0.612, Connect. = 0.730 for dens.mod. cycle 6 = 0.299, Contrast = 0.615, Connect. = 0.732 for dens.mod. cycle 7 = 0.299, Contrast = 0.617, Connect. = 0.734 for dens.mod. cycle 8 = 0.299, Contrast = 0.618, Connect. = 0.735 for dens.mod. cycle 9 = 0.299, Contrast = 0.618, Connect. = 0.736 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 850 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 343 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 5.052 1.606 0.424 0.294 0.778 0.556 CB 1.192 B: 11 5.112 1.571 0.339 0.334 0.800 0.400 N 1.151 C: 12 5.287 1.506 0.783 0.277 0.727 0.364 N 1.051 D: 7 6.637 1.574 0.419 0.550 0.833 0.500 N 1.388 E: 9 2.532 1.467 0.373 0.484 0.375 0.125 CB 1.204 F: 10 4.629 1.700 0.515 0.555 0.778 0.667 CB 0.730 G: 23 7.060 1.498 0.342 0.236 0.818 0.500 CB 1.243 H: 6 3.545 1.508 0.264 0.484 0.600 0.600 C 1.410 I: 6 3.439 1.437 0.282 0.438 0.800 0.400 CB 1.112 6 1.976 1.290 0.342 0.298 0.600 0.600 O 1.066 ? J: 6 4.147 1.584 0.602 0.595 0.800 0.600 CB 0.835 K: 7 2.676 1.421 0.417 0.397 0.500 0.500 O 1.210 7 residues pruned to eliminate duplicates L: 14 4.697 1.583 0.431 0.380 0.615 0.462 CB 1.062 M: 6 2.018 1.605 -0.377 0.333 0.800 0.400 CB 1.355 N: 21 7.837 1.617 0.248 0.523 0.850 0.550 CB 0.998 O: 8 2.721 1.566 -0.179 0.334 0.857 0.571 CB 1.118 P: 9 8.570 1.595 0.588 0.801 0.875 0.750 CB 1.050 Q: 6 5.207 1.601 0.034 0.619 0.800 0.800 N 1.572 R: 7 4.036 1.623 0.380 0.765 1.000 0.833 CB 0.582 S: 7 3.577 1.402 0.664 0.335 0.667 0.500 N 1.125 T: 12 7.942 1.551 0.627 0.600 0.818 0.545 CB 1.054 U: 10 4.502 1.540 0.212 0.372 0.667 0.556 CB 1.384 V: 6 4.234 1.545 0.288 0.476 0.800 0.800 O 1.219 W: 6 5.695 1.565 -0.029 0.604 1.000 0.800 O 1.517 X: 10 6.322 1.585 0.354 0.405 0.778 0.444 N 1.395 Y: 8 5.582 1.658 0.174 0.590 0.857 0.571 CB 1.161 Z: 6 2.302 1.320 0.656 0.426 0.600 0.200 O 0.847 Z: 6 2.925 1.625 0.165 0.512 0.600 0.600 O 1.139 6 residues pruned to eliminate duplicates Z: 10 6.254 1.614 0.297 0.555 0.778 0.667 O 1.214 Z: 12 3.959 1.492 0.246 0.370 0.727 0.545 N 1.015 Z: 6 7.154 1.513 0.341 0.681 1.000 0.600 CB 1.336 Z: 15 8.559 1.650 0.461 0.417 0.786 0.500 CB 1.317 Z: 7 4.079 1.444 0.695 0.341 0.667 0.500 O 1.214 Z: 8 4.468 1.440 0.559 0.307 0.857 0.429 CB 1.088 Z: 6 3.844 1.649 0.183 0.300 0.800 0.600 O 1.377 Z: 21 9.704 1.676 0.612 0.332 0.750 0.600 CB 1.286 Z: 6 4.127 1.458 0.283 0.561 1.000 0.800 CB 0.930 Z: 12 7.804 1.680 0.224 0.584 0.909 0.636 CB 1.162 13 residues pruned to eliminate duplicates Z: 9 5.903 1.558 0.675 0.451 1.000 0.250 CB 0.842 Z: 7 5.611 1.638 0.068 0.560 0.833 0.333 CB 1.482 6 residues pruned to eliminate duplicates Z: 8 5.906 1.625 0.517 0.553 0.857 0.571 CB 1.003 Z: 7 3.858 1.606 0.485 0.401 0.667 0.333 O 1.099 5 residues pruned to eliminate duplicates 7 1.838 1.399 0.095 0.399 0.500 0.500 CB 1.089 ? Z: 8 2.877 1.434 0.350 0.555 0.714 0.286 N 0.745 Z: 12 5.447 1.595 0.107 0.444 0.818 0.455 CB 1.204 Z: 7 6.861 1.649 0.204 0.471 1.000 0.500 N 1.453 Z: 12 5.366 1.518 0.294 0.621 0.636 0.455 N 1.154 18 residues pruned to eliminate duplicates Z: 13 6.078 1.581 0.028 0.545 1.000 0.417 CB 1.032 11 residues pruned to eliminate duplicates Z: 19 9.388 1.496 0.680 0.712 0.722 0.556 O 1.006 13 residues pruned to eliminate duplicates Z: 30 8.610 1.655 0.545 0.287 0.586 0.345 CB 1.355 22 residues pruned to eliminate duplicates Z: 15 11.758 1.547 0.538 0.849 1.000 0.714 CB 0.979 8 residues pruned to eliminate duplicates Z: 9 4.835 1.442 0.246 0.378 0.875 0.750 N 1.239 Z: 6 2.242 1.555 -0.176 0.378 0.800 0.600 CB 1.114 Z: 7 7.528 1.602 0.341 0.876 1.000 1.000 CB 1.039 7 residues pruned to eliminate duplicates Z: 7 4.197 1.630 0.129 0.670 0.833 0.667 CB 0.955 7 residues pruned to eliminate duplicates Z: 9 2.542 1.559 0.011 0.277 0.625 0.375 CB 1.174 9 residues pruned to eliminate duplicates Z: 7 3.935 1.406 0.443 0.808 0.833 0.833 CB 0.727 Z: 22 6.178 1.527 0.345 0.355 0.619 0.429 CB 1.239 7 residues pruned to eliminate duplicates Z: 6 2.959 1.304 0.499 0.320 0.800 0.600 N 1.032 Z: 7 5.761 1.472 0.752 0.641 0.833 0.500 CB 0.959 Z: 12 3.858 1.583 0.454 0.279 0.636 0.455 CB 1.020 Z: 11 9.211 1.567 0.513 0.679 0.900 0.700 CB 1.158 Z: 8 8.587 1.743 0.298 0.667 0.857 0.714 CB 1.435 7 residues pruned to eliminate duplicates Z: 6 3.987 1.583 0.430 0.319 0.800 0.200 CB 1.203 6 residues pruned to eliminate duplicates Z: 7 10.882 1.722 0.408 0.815 1.000 0.833 CB 1.394 8 residues pruned to eliminate duplicates 9 1.878 1.437 0.177 0.069 0.625 0.125 CB 1.103 ? Z: 7 3.157 1.359 0.259 0.511 0.667 0.667 CB 1.117 7 residues pruned to eliminate duplicates Z: 8 4.082 1.531 0.072 0.454 1.000 0.429 CB 0.985 Z: 10 4.163 1.420 0.281 0.263 0.778 0.333 N 1.286 Z: 12 7.867 1.608 0.693 0.297 0.818 0.455 N 1.336 16 residues pruned to eliminate duplicates Z: 10 3.372 1.588 0.111 0.272 0.889 0.556 CB 0.928 Z: 7 2.920 1.376 0.530 0.293 0.667 0.333 CB 1.071 Z: 12 6.619 1.501 0.792 0.688 0.818 0.364 CB 0.763 6 residues pruned to eliminate duplicates Z: 9 5.209 1.666 0.084 0.507 0.750 0.625 O 1.349 Z: 11 6.113 1.525 0.333 0.596 0.800 0.500 CB 1.085 Z: 14 13.273 1.494 0.594 0.859 1.000 0.769 CB 1.138 12 residues pruned to eliminate duplicates Z: 11 6.499 1.495 0.759 0.443 0.700 0.400 O 1.184 Z: 11 4.802 1.662 0.455 0.252 0.600 0.400 CB 1.391 Z: 13 2.309 1.263 0.296 0.141 0.750 0.167 CB 0.847 Z: 9 5.643 1.570 0.063 0.485 1.000 0.625 O 1.214 9 residues pruned to eliminate duplicates Z: 6 4.290 1.680 0.082 0.522 0.800 0.800 CB 1.291 6 residues pruned to eliminate duplicates Z: 9 8.254 1.510 0.416 0.544 1.000 0.750 N 1.307 7 residues pruned to eliminate duplicates Z: 8 3.387 1.549 -0.035 0.357 0.857 0.429 CB 1.166 Z: 6 3.705 1.483 -0.082 0.788 1.000 1.000 CB 0.945 Z: 10 3.562 1.275 0.595 0.261 0.778 0.333 O 0.986 8 residues pruned to eliminate duplicates Z: 7 2.122 1.566 0.088 0.243 0.500 0.333 CB 1.368 Z: 10 6.635 1.565 0.328 0.514 0.889 0.444 CB 1.181 Z: 12 3.637 1.410 0.519 0.239 0.818 0.364 CB 0.846 Z: 17 5.917 1.613 0.202 0.286 0.750 0.438 CB 1.294 17 residues pruned to eliminate duplicates Z: 10 2.487 1.499 0.012 0.456 0.667 0.444 CB 0.858 10 residues pruned to eliminate duplicates Z: 11 6.667 1.636 0.373 0.444 0.800 0.600 CB 1.242 9 residues pruned to eliminate duplicates Z: 8 3.115 1.566 0.046 0.273 0.714 0.143 N 1.302 6 1.799 1.378 -0.076 0.372 0.800 0.400 CB 0.905 ? Z: 13 6.649 1.663 0.481 0.502 0.833 0.500 CB 0.933 9 residues pruned to eliminate duplicates Z: 6 4.502 1.479 0.586 0.611 0.800 0.600 CB 0.965 9 residues pruned to eliminate duplicates Z: 6 2.537 1.489 0.217 0.636 0.800 0.800 CB 0.689 Z: 7 4.295 1.458 0.564 0.360 0.833 0.500 CB 1.074 Z: 7 3.252 1.424 0.399 0.474 0.833 0.667 CB 0.821 6 1.754 1.353 0.007 0.145 0.800 0.400 O 1.115 ? Z: 8 3.923 1.538 0.314 0.306 0.857 0.429 N 1.061 8 residues pruned to eliminate duplicates Z: 8 4.999 1.584 0.181 0.357 0.857 0.571 CB 1.375 6 residues pruned to eliminate duplicates Z: 8 4.608 1.581 0.403 0.375 0.857 0.857 CB 1.047 8 residues pruned to eliminate duplicates Z: 6 2.855 1.205 0.510 0.503 1.000 0.200 CB 0.699 Z: 6 2.400 1.502 0.675 0.370 0.400 0.400 N 1.226 Z: 6 7.021 1.654 0.339 0.875 1.000 0.800 CB 1.031 Z: 8 5.758 1.506 0.560 0.795 0.714 0.571 O 1.001 6 residues pruned to eliminate duplicates Z: 6 3.600 1.539 0.394 0.269 0.800 0.200 N 1.220 Z: 7 3.560 1.517 0.433 0.360 0.833 0.500 N 0.933 Z: 6 3.597 1.457 0.021 0.659 0.800 0.800 CB 1.166 Z: 7 3.718 1.515 0.317 0.291 0.833 0.667 CB 1.153 Z: 8 4.390 1.489 0.170 0.385 0.857 0.429 O 1.255 Z: 6 3.402 1.443 0.327 0.324 1.000 0.400 CB 0.965 7 1.977 1.445 -0.137 0.243 0.667 0.333 N 1.306 ? Z: 14 6.451 1.712 0.247 0.415 0.769 0.538 CB 1.191 16 residues pruned to eliminate duplicates Z: 16 6.424 1.640 0.221 0.274 0.800 0.467 CB 1.337 16 residues pruned to eliminate duplicates Z: 7 5.400 1.466 0.531 0.278 1.000 0.667 O 1.262 7 1.884 1.492 0.132 0.443 0.667 0.333 CB 0.724 ? Z: 6 2.625 1.430 0.320 0.344 0.800 0.800 N 0.922 Z: 6 4.924 1.465 0.559 0.839 0.800 0.200 CB 0.900 Z: 6 4.069 1.565 0.227 0.522 0.800 0.600 CB 1.159 6 residues pruned to eliminate duplicates 6 1.087 1.425 0.196 0.234 0.600 0.400 CB 0.648 ? Z: 7 6.223 1.431 0.671 0.785 0.667 0.667 N 1.240 Z: 8 5.141 1.611 0.992 0.620 0.429 0.429 CB 1.262 Z: 9 9.778 1.640 0.659 0.821 1.000 0.625 CB 0.962 9 residues pruned to eliminate duplicates 7 1.889 1.309 0.481 0.315 0.500 0.500 CB 0.976 ? Z: 9 3.231 1.466 0.393 0.290 0.625 0.500 CB 1.133 Z: 12 5.245 1.541 0.184 0.445 0.818 0.455 N 1.121 12 residues pruned to eliminate duplicates Z: 6 3.607 1.427 0.234 0.572 0.800 0.800 CB 1.069 Z: 8 2.252 1.539 0.655 0.229 0.714 0.429 CB 0.642 Z: 10 10.195 1.621 0.580 0.840 0.889 0.889 O 1.114 10 residues pruned to eliminate duplicates Z: 8 3.781 1.675 0.423 0.248 0.571 0.286 CB 1.404 8 residues pruned to eliminate duplicates Z: 12 4.373 1.578 0.158 0.296 0.727 0.364 N 1.246 Z: 10 5.305 1.572 0.418 0.445 0.778 0.444 CB 1.080 10 residues pruned to eliminate duplicates Z: 6 4.852 1.322 0.737 0.592 0.800 0.400 N 1.082 7 1.810 1.561 0.382 0.120 0.500 0.500 N 1.103 ? Z: 6 2.657 1.459 0.396 0.320 0.600 0.400 CB 1.186 Z: 6 3.747 1.477 0.684 0.452 0.800 0.400 CB 0.884 Z: 6 6.794 1.559 0.732 0.870 0.800 0.600 CB 1.027 Z: 11 3.396 1.435 -0.019 0.438 0.800 0.600 O 1.017 Z: 8 4.829 1.552 0.488 0.451 0.714 0.571 CB 1.163 Z: 6 3.577 1.537 0.487 0.293 0.800 0.200 CB 1.104 Z: 15 9.148 1.658 0.633 0.556 0.714 0.643 CB 1.197 15 residues pruned to eliminate duplicates 280 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 9 D: 8 E: 11 F: 19 G: 7 H: 7 I: 7 J: 21 K: 17 L: 11 M: 14 N: 6 O: 10 P: 9 Q: 10 R: 8 S: 6 T: 9 U: 7 V: 38 W: 6 X: 7 Y: 8 Z: 6 Z: 6 CC for partial structure against native data = 27.07 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.299, Contrast = 0.470, Connect. = 0.668 for dens.mod. cycle 1 = 0.299, Contrast = 0.548, Connect. = 0.695 for dens.mod. cycle 2 = 0.299, Contrast = 0.623, Connect. = 0.723 for dens.mod. cycle 3 = 0.299, Contrast = 0.628, Connect. = 0.726 for dens.mod. cycle 4 = 0.299, Contrast = 0.633, Connect. = 0.729 for dens.mod. cycle 5 = 0.299, Contrast = 0.633, Connect. = 0.731 for dens.mod. cycle 6 = 0.299, Contrast = 0.635, Connect. = 0.733 for dens.mod. cycle 7 = 0.299, Contrast = 0.634, Connect. = 0.735 for dens.mod. cycle 8 = 0.299, Contrast = 0.634, Connect. = 0.736 for dens.mod. cycle 9 = 0.299, Contrast = 0.633, Connect. = 0.737 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 980 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 319 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 7.331 1.852 0.416 0.502 0.667 0.500 CB 1.208 B: 7 8.079 1.972 0.148 0.545 0.833 0.833 CB 1.673 C: 6 6.839 1.939 0.299 0.614 1.000 0.600 CB 1.090 4 residues pruned to eliminate duplicates D: 8 7.798 1.952 0.135 0.471 0.857 0.714 CB 1.599 7 residues pruned to eliminate duplicates E: 6 5.649 1.954 0.114 0.700 1.000 0.600 CB 0.967 F: 7 4.901 1.654 0.456 0.561 0.667 0.667 CB 1.175 G: 27 14.475 1.773 0.255 0.626 0.885 0.654 CB 1.281 H: 6 6.763 1.917 0.219 0.522 1.000 0.600 CB 1.265 I: 8 5.280 1.731 0.193 0.591 0.714 0.429 N 1.240 J: 12 8.062 1.765 0.235 0.588 0.909 0.545 CB 1.127 5 residues pruned to eliminate duplicates K: 7 7.970 1.943 0.295 0.647 0.833 0.500 CB 1.353 6 residues pruned to eliminate duplicates L: 6 5.383 1.695 0.695 0.358 0.800 0.600 N 1.221 M: 6 6.911 1.747 0.847 0.685 0.600 0.400 O 1.348 N: 10 6.618 1.381 0.799 0.586 0.778 0.667 CB 1.052 O: 19 15.191 1.709 0.289 0.870 1.000 0.889 CB 1.186 19 residues pruned to eliminate duplicates P: 9 4.285 1.478 0.197 0.530 0.750 0.625 N 1.109 Q: 7 3.350 1.481 0.043 0.640 0.833 0.667 O 0.932 R: 7 4.676 1.646 0.020 0.582 1.000 0.667 CB 1.051 7 residues pruned to eliminate duplicates S: 6 2.463 1.622 0.142 0.378 0.800 0.400 CB 0.846 T: 6 2.323 1.944 -0.021 0.484 0.600 0.600 CB 0.924 U: 15 11.287 1.557 0.385 0.778 1.000 0.571 CB 1.095 10 residues pruned to eliminate duplicates V: 11 5.347 1.759 0.060 0.495 0.800 0.600 CB 1.139 W: 8 2.781 1.444 0.100 0.298 0.714 0.571 O 1.161 X: 9 5.717 1.681 0.290 0.403 0.875 0.625 CB 1.179 Y: 8 4.205 1.808 0.022 0.444 0.857 0.429 CB 1.063 Z: 7 5.458 1.812 0.085 0.621 0.833 0.667 CB 1.214 Z: 13 8.623 1.676 0.698 0.843 0.833 0.667 CB 0.782 8 residues pruned to eliminate duplicates Z: 12 7.457 1.646 0.299 0.712 0.818 0.636 CB 1.060 12 residues pruned to eliminate duplicates Z: 7 6.080 1.761 0.231 0.483 1.000 0.333 CB 1.164 Z: 8 4.968 1.680 0.423 0.325 0.714 0.429 N 1.333 Z: 17 16.694 1.727 0.436 0.845 0.938 0.750 CB 1.335 17 residues pruned to eliminate duplicates Z: 6 4.802 1.731 0.301 0.484 0.800 0.600 CB 1.211 Z: 7 6.266 1.490 0.249 0.788 1.000 0.667 CB 1.068 Z: 7 5.096 1.515 0.180 0.545 0.833 0.667 N 1.336 Z: 7 4.510 1.899 -0.033 0.683 0.667 0.500 CB 1.272 7 residues pruned to eliminate duplicates Z: 6 9.238 1.694 0.313 0.843 1.000 0.800 CB 1.383 5 residues pruned to eliminate duplicates Z: 14 7.422 1.628 0.414 0.744 0.769 0.462 CB 0.934 15 residues pruned to eliminate duplicates Z: 8 8.422 1.670 0.395 0.492 1.000 0.714 CB 1.378 8 residues pruned to eliminate duplicates Z: 6 5.758 1.495 0.324 0.631 1.000 0.600 CB 1.151 Z: 8 4.329 1.480 0.268 0.325 0.857 0.571 CB 1.232 Z: 6 5.572 1.599 0.276 0.797 1.000 0.600 CB 0.942 Z: 12 8.177 1.648 0.354 0.579 0.818 0.545 CB 1.252 8 residues pruned to eliminate duplicates Z: 8 7.622 1.559 0.468 0.810 1.000 0.571 CB 0.960 6 residues pruned to eliminate duplicates Z: 9 3.774 1.382 0.781 0.384 0.750 0.375 N 0.818 Z: 7 3.482 1.831 -0.392 0.656 0.833 0.667 CB 1.326 Z: 6 8.680 1.662 0.647 0.848 1.000 0.800 O 1.052 6 residues pruned to eliminate duplicates Z: 11 5.406 1.673 0.663 0.514 0.700 0.200 CB 0.866 7 residues pruned to eliminate duplicates Z: 8 2.674 1.384 0.207 0.273 0.857 0.286 CB 0.914 Z: 9 4.842 1.371 1.016 0.408 0.625 0.500 O 1.091 Z: 6 4.453 1.663 0.714 0.352 0.600 0.600 N 1.366 8 1.778 1.535 0.145 0.240 0.429 0.429 O 1.205 ? Z: 10 3.637 1.433 -0.068 0.381 0.889 0.444 CB 1.160 Z: 6 4.627 1.728 0.447 0.465 0.800 0.600 CB 1.072 Z: 6 3.095 1.604 0.399 0.298 0.600 0.600 C 1.289 Z: 7 2.791 1.562 0.127 0.236 0.833 0.500 CB 1.055 Z: 14 14.209 1.756 0.353 0.941 1.000 1.000 CB 1.151 14 residues pruned to eliminate duplicates Z: 6 8.463 1.582 0.524 0.888 1.000 1.000 CB 1.131 6 residues pruned to eliminate duplicates Z: 6 8.658 1.538 0.596 0.830 1.000 1.000 N 1.186 10 residues pruned to eliminate duplicates Z: 18 14.123 1.695 0.304 0.877 0.941 0.824 CB 1.196 24 residues pruned to eliminate duplicates Z: 7 5.476 1.800 -0.078 0.505 1.000 0.500 N 1.341 Z: 7 5.034 1.585 0.128 0.626 1.000 0.833 CB 1.020 6 residues pruned to eliminate duplicates Z: 7 5.033 1.756 0.562 0.602 0.833 0.833 CB 0.816 7 residues pruned to eliminate duplicates Z: 10 2.839 1.469 0.290 0.151 0.667 0.333 CB 1.151 10 residues pruned to eliminate duplicates Z: 7 3.652 1.413 0.041 0.606 0.833 0.500 O 1.100 Z: 7 5.124 1.547 0.007 0.693 0.833 0.667 N 1.351 8 residues pruned to eliminate duplicates 6 1.278 1.216 0.212 0.299 0.600 0.400 N 0.809 ? Z: 11 12.280 1.796 0.417 0.619 1.000 0.600 CB 1.363 12 residues pruned to eliminate duplicates Z: 6 2.699 1.610 -0.108 0.645 0.800 0.600 CB 0.917 Z: 13 5.188 1.630 0.357 0.147 0.833 0.333 CB 1.255 13 residues pruned to eliminate duplicates Z: 8 2.522 1.411 0.486 0.200 0.714 0.429 CB 0.910 Z: 6 2.161 1.283 0.248 0.593 0.800 0.600 CB 0.691 Z: 9 5.498 1.611 0.831 0.833 1.000 0.750 CB 0.494 Z: 9 4.026 1.619 0.590 0.413 0.625 0.500 CB 0.969 Z: 7 4.580 1.656 0.501 0.295 0.667 0.333 CB 1.419 Z: 12 10.701 1.715 0.496 0.691 0.909 0.545 CB 1.161 10 residues pruned to eliminate duplicates Z: 16 8.399 1.598 0.475 0.674 0.800 0.600 CB 0.979 16 residues pruned to eliminate duplicates Z: 7 3.123 1.598 0.029 0.470 0.833 0.667 CB 0.959 Z: 6 4.032 1.596 0.321 0.361 0.800 0.600 CB 1.242 Z: 8 3.874 1.379 0.601 0.439 0.714 0.429 N 0.988 Z: 7 8.551 1.710 0.442 0.786 0.833 0.167 CB 1.322 Z: 6 4.639 1.645 0.170 0.837 1.000 0.800 CB 0.806 6 residues pruned to eliminate duplicates Z: 8 3.849 1.599 0.498 0.470 0.571 0.286 CB 1.097 Z: 6 7.467 1.879 0.408 0.649 0.800 0.800 O 1.373 Z: 7 3.746 1.535 0.354 0.516 0.667 0.667 O 1.087 Z: 6 2.898 1.622 0.299 0.778 1.000 0.800 CB 0.481 6 residues pruned to eliminate duplicates Z: 9 5.211 1.259 0.627 0.638 0.750 0.625 O 1.054 Z: 8 5.272 1.647 0.506 0.354 0.857 0.571 N 1.098 Z: 10 11.643 1.788 0.530 0.837 1.000 0.778 CB 1.061 10 residues pruned to eliminate duplicates Z: 8 4.057 1.594 0.371 0.446 0.714 0.571 N 1.038 Z: 12 8.259 1.548 0.525 0.437 1.000 0.364 N 1.126 Z: 10 6.667 1.570 0.551 0.724 0.778 0.556 CB 0.959 Z: 7 5.916 1.633 0.480 0.807 1.000 0.833 CB 0.765 Z: 7 2.941 1.595 0.416 0.245 0.667 0.667 O 1.071 Z: 6 4.323 1.765 0.641 0.778 1.000 1.000 CB 0.522 Z: 10 2.838 1.264 0.656 0.254 0.667 0.333 N 0.900 Z: 6 4.284 1.465 0.577 0.582 0.800 0.400 N 0.958 Z: 7 3.621 1.481 0.522 0.378 0.667 0.333 O 1.120 Z: 6 2.928 1.497 0.284 0.607 0.600 0.600 N 1.025 6 residues pruned to eliminate duplicates Z: 7 3.340 1.597 0.004 0.417 0.667 0.167 N 1.390 Z: 9 9.798 1.819 0.581 0.705 0.750 0.250 N 1.333 9 residues pruned to eliminate duplicates Z: 8 5.553 1.578 0.110 0.519 0.857 0.571 N 1.372 Z: 7 4.143 1.381 0.672 0.439 0.833 0.333 N 0.936 Z: 6 5.446 1.801 0.637 0.690 0.800 0.800 CB 0.868 Z: 6 5.084 1.528 0.221 0.462 1.000 0.800 CB 1.267 Z: 14 7.388 1.729 0.131 0.491 0.846 0.385 CB 1.250 11 residues pruned to eliminate duplicates Z: 10 5.389 1.457 0.314 0.371 1.000 0.111 CB 1.077 10 residues pruned to eliminate duplicates Z: 7 4.210 1.839 0.101 0.423 0.833 0.167 CB 1.104 Z: 17 9.995 1.654 0.523 0.475 0.812 0.438 CB 1.252 Z: 9 3.919 1.333 -0.015 0.700 0.875 0.500 CB 1.004 7 residues pruned to eliminate duplicates Z: 6 7.026 1.634 0.298 0.588 1.000 0.600 CB 1.362 Z: 7 2.166 1.278 0.212 0.541 0.833 0.500 CB 0.658 Z: 7 7.743 1.854 0.004 0.750 1.000 0.833 O 1.358 Z: 19 9.725 1.615 0.621 0.588 0.722 0.389 CB 1.114 12 residues pruned to eliminate duplicates Z: 7 2.698 1.387 0.527 0.320 0.667 0.500 CB 0.951 Z: 6 2.205 1.288 0.587 0.306 0.600 0.400 O 0.998 Z: 13 3.732 1.645 0.082 0.312 0.583 0.250 O 1.277 Z: 9 5.619 1.527 0.681 0.743 0.875 0.500 CB 0.712 9 residues pruned to eliminate duplicates Z: 9 6.445 1.527 0.502 0.523 0.875 0.250 CB 1.109 Z: 10 4.420 1.713 0.067 0.267 0.778 0.444 CB 1.351 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.221 1.305 0.388 0.293 0.600 0.600 CB 1.153 6 residues pruned to eliminate duplicates Z: 7 5.174 1.599 0.250 0.536 0.833 0.500 CB 1.224 7 residues pruned to eliminate duplicates Z: 10 4.443 1.532 0.298 0.502 0.667 0.333 CB 1.115 8 residues pruned to eliminate duplicates Z: 6 3.001 1.752 0.232 0.497 0.800 0.400 CB 0.779 Z: 8 3.631 1.419 0.410 0.698 1.000 0.429 CB 0.572 14 residues pruned to eliminate duplicates Z: 6 2.864 1.819 0.305 0.100 0.600 0.200 O 1.500 Z: 8 4.508 1.674 0.658 0.342 0.571 0.286 O 1.277 6 residues pruned to eliminate duplicates 6 1.403 1.207 0.413 0.250 0.600 0.200 CB 0.817 ? Z: 6 2.185 1.442 0.088 0.268 0.800 0.600 CB 1.014 Z: 6 3.953 1.509 0.596 0.433 1.000 0.600 CB 0.787 6 residues pruned to eliminate duplicates Z: 9 7.802 1.787 0.572 0.749 0.875 0.625 CB 0.898 9 residues pruned to eliminate duplicates Z: 7 9.486 1.713 0.554 0.683 1.000 0.833 CB 1.230 7 residues pruned to eliminate duplicates Z: 11 7.313 1.609 0.483 0.506 0.900 0.700 CB 1.071 11 residues pruned to eliminate duplicates 8 1.546 1.495 0.177 0.086 0.571 0.286 CB 0.992 ? Z: 16 6.542 1.581 0.312 0.390 0.733 0.333 CB 1.247 Z: 15 13.391 1.666 0.626 0.860 0.929 0.857 O 1.047 17 residues pruned to eliminate duplicates Z: 15 10.973 1.676 0.357 0.804 0.929 0.571 O 1.065 15 residues pruned to eliminate duplicates Z: 8 5.903 1.652 0.641 0.607 0.857 0.429 N 0.867 8 residues pruned to eliminate duplicates Z: 7 8.564 1.793 0.351 0.731 0.833 0.667 N 1.408 23 residues pruned to eliminate duplicates Z: 18 8.787 1.636 0.343 0.407 0.824 0.235 N 1.299 10 residues pruned to eliminate duplicates Z: 12 9.554 1.782 0.363 0.734 0.818 0.727 CB 1.174 12 residues pruned to eliminate duplicates Z: 11 11.786 1.716 0.385 0.847 1.000 0.700 CB 1.164 13 residues pruned to eliminate duplicates Z: 11 11.325 1.675 0.408 0.805 0.900 0.700 O 1.293 11 residues pruned to eliminate duplicates Z: 15 11.196 1.607 0.549 0.775 0.929 0.714 CB 1.015 12 residues pruned to eliminate duplicates Z: 13 13.729 1.654 0.598 0.850 0.833 0.583 CB 1.333 13 residues pruned to eliminate duplicates Z: 14 11.894 1.665 0.620 0.747 0.846 0.692 CB 1.159 14 residues pruned to eliminate duplicates Z: 15 7.138 1.655 0.312 0.555 0.714 0.643 N 1.165 15 residues pruned to eliminate duplicates Z: 12 9.121 1.680 0.664 0.583 0.727 0.455 CB 1.250 12 residues pruned to eliminate duplicates Z: 9 5.646 1.451 0.519 0.448 0.875 0.500 N 1.093 8 residues pruned to eliminate duplicates Z: 7 8.922 1.719 0.414 0.819 0.833 0.500 CB 1.363 9 residues pruned to eliminate duplicates Z: 7 6.964 1.651 0.546 0.539 0.833 0.667 CB 1.287 8 residues pruned to eliminate duplicates Z: 6 6.791 1.693 0.471 0.675 0.800 0.800 CB 1.297 6 residues pruned to eliminate duplicates Z: 6 2.268 1.612 -0.046 0.483 0.600 0.600 N 1.119 Z: 8 6.343 1.493 0.419 0.609 0.857 0.429 O 1.192 4 residues pruned to eliminate duplicates Z: 6 7.430 1.579 0.505 0.812 1.000 0.800 N 1.066 7 residues pruned to eliminate duplicates Z: 9 9.566 1.608 0.859 0.505 0.875 0.750 N 1.287 Z: 6 2.428 1.269 0.633 0.328 0.800 0.200 N 0.791 6 1.176 1.551 0.153 0.127 0.400 0.200 CB 1.174 ? Z: 18 13.377 1.621 0.314 0.791 0.941 0.706 CB 1.254 18 residues pruned to eliminate duplicates Z: 10 7.951 1.616 0.740 0.475 0.889 0.667 CB 1.087 10 residues pruned to eliminate duplicates Z: 17 9.236 1.659 0.282 0.482 0.875 0.312 CB 1.264 12 residues pruned to eliminate duplicates Z: 11 11.946 1.692 0.573 0.868 0.900 0.800 CB 1.153 22 residues pruned to eliminate duplicates Z: 11 13.052 1.657 0.806 0.888 1.000 0.900 CB 0.994 22 residues pruned to eliminate duplicates Z: 12 14.631 1.617 0.703 0.919 1.000 0.818 CB 1.129 11 residues pruned to eliminate duplicates Z: 10 8.495 1.616 0.381 0.710 0.889 0.889 O 1.180 10 residues pruned to eliminate duplicates Z: 10 5.747 1.714 0.284 0.504 0.778 0.111 N 1.114 Z: 13 12.012 1.670 0.714 0.682 0.833 0.417 CB 1.230 23 residues pruned to eliminate duplicates Z: 13 5.903 1.535 0.520 0.348 0.750 0.333 N 1.148 Z: 11 7.260 1.431 1.011 0.849 0.800 0.400 CB 0.739 24 residues pruned to eliminate duplicates Z: 10 6.606 1.538 0.237 0.597 0.889 0.444 CB 1.187 Z: 11 9.195 1.458 0.448 0.850 0.900 0.800 O 1.133 10 residues pruned to eliminate duplicates Z: 7 5.566 1.691 0.455 0.792 0.667 0.500 CB 1.072 7 residues pruned to eliminate duplicates Z: 9 3.685 1.605 0.081 0.516 0.625 0.500 N 1.182 9 residues pruned to eliminate duplicates Z: 11 5.622 1.637 0.297 0.484 0.700 0.500 N 1.215 11 residues pruned to eliminate duplicates Z: 7 5.526 1.660 0.584 0.432 0.833 0.500 CB 1.105 8 residues pruned to eliminate duplicates Z: 9 8.562 1.690 0.403 0.580 1.000 0.500 CB 1.182 9 residues pruned to eliminate duplicates Z: 7 4.753 1.597 0.574 0.492 0.833 0.500 CB 0.934 11 residues pruned to eliminate duplicates Z: 15 13.752 1.666 0.269 0.835 1.000 0.857 O 1.302 12 residues pruned to eliminate duplicates Z: 12 9.148 1.705 0.173 0.795 1.000 0.909 CB 1.065 12 residues pruned to eliminate duplicates Z: 12 11.334 1.753 0.300 0.798 0.818 0.818 CB 1.412 12 residues pruned to eliminate duplicates Z: 13 5.000 1.775 0.063 0.382 0.667 0.333 O 1.301 13 residues pruned to eliminate duplicates Z: 11 13.902 1.821 0.364 0.815 1.000 0.700 O 1.346 11 residues pruned to eliminate duplicates Z: 11 5.263 1.672 0.318 0.263 0.800 0.300 N 1.238 11 residues pruned to eliminate duplicates Z: 14 9.148 1.636 0.577 0.454 0.846 0.462 CB 1.218 14 residues pruned to eliminate duplicates Z: 15 10.178 1.713 0.355 0.658 0.786 0.571 CB 1.288 15 residues pruned to eliminate duplicates Z: 13 9.414 1.809 0.218 0.649 0.917 0.500 CB 1.172 13 residues pruned to eliminate duplicates Z: 13 7.595 1.743 0.231 0.629 0.833 0.583 CB 1.086 13 residues pruned to eliminate duplicates Z: 11 13.269 1.874 0.368 0.791 0.900 0.700 CB 1.410 18 residues pruned to eliminate duplicates Z: 13 17.286 1.772 0.523 0.898 1.000 0.917 CB 1.323 13 residues pruned to eliminate duplicates Z: 7 2.109 1.289 0.547 0.464 0.500 0.333 O 0.895 Z: 6 6.524 1.697 0.337 0.397 1.000 0.600 CB 1.435 Z: 7 3.626 1.404 0.506 0.473 0.667 0.167 N 1.079 Z: 6 10.273 1.889 0.709 0.730 0.800 0.400 N 1.446 6 residues pruned to eliminate duplicates Z: 10 7.174 1.497 0.787 0.380 0.889 0.667 N 1.142 17 residues pruned to eliminate duplicates Z: 12 8.808 1.662 0.337 0.573 0.909 0.545 N 1.225 12 residues pruned to eliminate duplicates Z: 10 8.206 1.694 0.289 0.618 0.889 0.667 O 1.260 10 residues pruned to eliminate duplicates Z: 6 6.311 1.453 0.679 0.607 1.000 0.600 O 1.045 Z: 12 9.029 1.404 0.814 0.746 0.818 0.364 O 1.049 6 residues pruned to eliminate duplicates Z: 9 12.279 1.628 0.602 0.896 1.000 0.750 O 1.193 22 residues pruned to eliminate duplicates Z: 17 14.591 1.752 0.221 0.853 0.938 0.750 CB 1.344 17 residues pruned to eliminate duplicates Z: 9 9.835 1.848 0.164 0.708 0.875 0.625 CB 1.529 9 residues pruned to eliminate duplicates Z: 9 8.433 1.770 0.201 0.656 0.875 0.625 O 1.387 9 residues pruned to eliminate duplicates Z: 12 8.231 1.685 0.100 0.584 0.909 0.455 CB 1.359 12 residues pruned to eliminate duplicates Z: 15 11.812 1.744 0.263 0.825 0.857 0.714 CB 1.262 15 residues pruned to eliminate duplicates Z: 27 15.791 1.766 0.399 0.570 0.885 0.500 CB 1.325 27 residues pruned to eliminate duplicates Z: 15 9.260 1.757 0.067 0.837 0.857 0.714 CB 1.152 15 residues pruned to eliminate duplicates Z: 16 12.016 1.723 0.389 0.757 0.933 0.533 CB 1.105 16 residues pruned to eliminate duplicates Z: 26 14.315 1.792 0.339 0.544 0.880 0.440 CB 1.299 26 residues pruned to eliminate duplicates Z: 19 12.839 1.766 0.465 0.712 0.833 0.500 CB 1.158 19 residues pruned to eliminate duplicates Z: 17 12.154 1.744 0.484 0.779 0.812 0.438 CB 1.130 17 residues pruned to eliminate duplicates Z: 17 13.532 1.784 0.261 0.803 0.938 0.500 CB 1.231 17 residues pruned to eliminate duplicates Z: 16 8.987 1.673 0.377 0.538 0.867 0.467 CB 1.120 16 residues pruned to eliminate duplicates Z: 20 11.611 1.746 0.223 0.727 0.895 0.632 CB 1.136 20 residues pruned to eliminate duplicates Z: 26 13.533 1.804 0.342 0.588 0.840 0.560 CB 1.223 26 residues pruned to eliminate duplicates Z: 14 4.448 1.816 0.192 0.214 0.692 0.385 CB 1.154 14 residues pruned to eliminate duplicates Z: 9 2.844 1.764 0.359 0.176 0.625 0.375 CB 0.993 9 residues pruned to eliminate duplicates Z: 27 17.865 1.810 0.367 0.596 0.923 0.692 CB 1.399 29 residues pruned to eliminate duplicates Z: 6 5.134 1.474 0.633 0.454 1.000 0.800 CB 1.000 Z: 6 2.519 1.353 0.149 0.569 0.800 0.400 O 0.847 Z: 7 3.831 1.672 0.392 0.527 0.500 0.333 CB 1.308 6 residues pruned to eliminate duplicates Z: 8 5.347 1.692 0.178 0.646 0.714 0.571 CB 1.238 7 residues pruned to eliminate duplicates Z: 7 2.674 1.550 0.000 0.664 0.500 0.500 O 1.210 7 residues pruned to eliminate duplicates Z: 7 6.070 1.597 0.740 0.555 0.667 0.500 CB 1.268 7 residues pruned to eliminate duplicates Z: 9 7.016 1.568 0.572 0.510 0.750 0.375 CB 1.329 9 residues pruned to eliminate duplicates Z: 17 5.910 1.644 0.543 0.407 0.625 0.500 CB 1.027 17 residues pruned to eliminate duplicates Z: 7 6.402 1.644 0.770 0.537 0.667 0.167 CB 1.299 7 residues pruned to eliminate duplicates Z: 8 5.906 1.413 0.802 0.694 0.714 0.286 CB 1.028 8 residues pruned to eliminate duplicates Z: 6 5.768 1.648 0.701 0.865 1.000 0.800 CB 0.674 229 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 8 D: 6 E: 12 F: 6 G: 7 H: 7 I: 8 J: 8 K: 7 L: 24 M: 13 N: 14 O: 15 P: 7 Q: 21 R: 27 S: 6 T: 7 U: 6 V: 7 CC for partial structure against native data = 23.20 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.299, Contrast = 0.484, Connect. = 0.659 for dens.mod. cycle 1 = 0.299, Contrast = 0.559, Connect. = 0.685 for dens.mod. cycle 2 = 0.299, Contrast = 0.628, Connect. = 0.718 for dens.mod. cycle 3 = 0.299, Contrast = 0.632, Connect. = 0.723 for dens.mod. cycle 4 = 0.299, Contrast = 0.636, Connect. = 0.728 for dens.mod. cycle 5 = 0.299, Contrast = 0.635, Connect. = 0.730 for dens.mod. cycle 6 = 0.299, Contrast = 0.636, Connect. = 0.733 for dens.mod. cycle 7 = 0.299, Contrast = 0.636, Connect. = 0.734 for dens.mod. cycle 8 = 0.299, Contrast = 0.636, Connect. = 0.735 for dens.mod. cycle 9 = 0.299, Contrast = 0.634, Connect. = 0.736 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 976 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 299 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 6.173 1.588 0.320 0.644 0.875 0.500 CB 1.040 B: 10 6.415 1.769 0.326 0.433 0.778 0.778 CB 1.257 C: 9 7.683 1.816 0.094 0.781 0.875 0.625 CB 1.220 D: 7 4.925 1.722 0.293 0.576 0.833 0.667 O 1.007 E: 20 6.243 1.711 0.237 0.410 0.684 0.474 CB 1.088 F: 11 7.611 1.759 0.253 0.698 0.900 0.600 CB 1.013 10 residues pruned to eliminate duplicates G: 9 9.662 1.878 0.496 0.823 0.875 0.750 CB 1.050 H: 6 6.307 1.730 0.643 0.645 0.800 0.600 CB 1.084 6 residues pruned to eliminate duplicates I: 7 4.948 1.763 0.057 0.682 0.667 0.500 O 1.375 J: 10 3.388 1.516 0.491 0.249 0.556 0.222 O 1.200 K: 12 7.451 1.614 0.581 0.606 0.818 0.364 CB 0.974 8 residues pruned to eliminate duplicates L: 7 6.248 1.568 0.376 0.639 1.000 0.667 CB 1.038 M: 16 10.378 1.635 0.300 0.833 0.867 0.800 CB 1.092 8 residues pruned to eliminate duplicates N: 14 7.210 1.632 0.323 0.812 0.769 0.615 CB 0.917 14 residues pruned to eliminate duplicates O: 17 12.932 1.621 0.464 0.820 0.875 0.750 CB 1.179 17 residues pruned to eliminate duplicates P: 6 3.714 1.707 0.139 0.223 0.800 0.400 CB 1.476 Q: 8 2.863 1.592 0.034 0.291 0.714 0.429 CB 1.163 R: 12 4.834 1.685 0.392 0.331 0.818 0.364 CB 0.914 S: 11 8.767 1.576 0.626 0.785 0.800 0.500 CB 1.052 T: 11 7.706 1.587 0.186 0.623 0.900 0.400 CB 1.281 7 residues pruned to eliminate duplicates U: 17 13.786 1.739 0.456 0.744 0.875 0.688 O 1.251 11 residues pruned to eliminate duplicates V: 7 9.130 1.696 0.553 0.720 0.833 0.500 O 1.392 W: 6 2.184 1.496 0.469 0.438 0.400 0.400 O 1.185 X: 11 9.379 1.674 0.632 0.633 0.900 0.400 CB 1.065 Y: 6 2.524 1.614 0.061 0.294 0.600 0.400 CB 1.384 Z: 9 3.176 1.530 0.246 0.237 0.625 0.500 O 1.278 10 residues pruned to eliminate duplicates Z: 9 7.332 1.673 0.682 0.702 0.875 0.750 CB 0.876 9 residues pruned to eliminate duplicates Z: 7 8.788 1.580 0.530 0.872 1.000 0.833 CB 1.082 Z: 7 5.127 1.504 0.257 0.442 1.000 0.667 N 1.176 Z: 6 7.595 1.756 0.156 0.836 1.000 0.600 CB 1.253 6 residues pruned to eliminate duplicates Z: 8 2.537 1.571 0.007 0.238 0.857 0.143 CB 0.958 7 residues pruned to eliminate duplicates Z: 6 4.726 1.610 0.089 0.730 1.000 1.000 CB 0.980 Z: 8 4.922 1.644 0.124 0.577 0.857 0.429 CB 1.091 5 residues pruned to eliminate duplicates Z: 7 3.900 1.964 -0.188 0.613 0.833 0.667 CB 1.076 5 residues pruned to eliminate duplicates Z: 6 2.670 1.692 -0.099 0.405 0.600 0.400 CB 1.443 Z: 7 5.975 1.777 0.091 0.536 0.833 0.833 CB 1.458 Z: 13 12.161 1.686 0.311 0.904 1.000 0.750 CB 1.131 14 residues pruned to eliminate duplicates Z: 7 9.908 1.572 0.548 0.830 1.000 0.833 CB 1.250 6 residues pruned to eliminate duplicates Z: 6 5.423 1.781 -0.135 0.646 1.000 0.400 CB 1.373 7 residues pruned to eliminate duplicates Z: 7 3.796 1.654 0.382 0.270 0.667 0.500 N 1.321 Z: 12 9.441 1.783 0.440 0.816 0.818 0.818 CB 1.029 8 residues pruned to eliminate duplicates Z: 15 14.084 1.802 0.377 0.863 1.000 0.786 CB 1.113 14 residues pruned to eliminate duplicates Z: 8 3.371 1.616 0.399 0.524 0.571 0.571 CB 0.963 8 residues pruned to eliminate duplicates Z: 13 6.681 1.865 0.197 0.364 0.750 0.417 CB 1.333 14 residues pruned to eliminate duplicates Z: 8 5.642 1.845 0.095 0.611 0.714 0.571 CB 1.329 7 residues pruned to eliminate duplicates Z: 8 2.971 1.597 0.725 0.089 0.571 0.286 CB 1.211 Z: 15 12.203 1.725 0.618 0.740 0.857 0.643 CB 1.100 15 residues pruned to eliminate duplicates 8 1.377 1.565 0.606 0.127 0.714 0.286 CB 0.462 ? Z: 6 4.703 1.497 0.687 0.490 0.600 0.600 CB 1.401 Z: 9 7.385 1.735 0.376 0.707 0.875 0.625 CB 1.035 9 residues pruned to eliminate duplicates Z: 9 5.796 1.479 0.279 0.460 1.000 0.875 N 1.128 Z: 8 7.631 1.737 0.531 0.532 0.714 0.429 N 1.472 Z: 6 4.523 1.723 0.435 0.476 0.600 0.600 N 1.398 Z: 7 3.939 1.643 -0.121 0.670 0.833 0.667 CB 1.141 Z: 9 5.696 1.581 0.326 0.413 0.750 0.625 O 1.403 9 residues pruned to eliminate duplicates Z: 6 2.270 1.587 -0.106 0.823 1.000 0.800 CB 0.541 Z: 8 6.047 1.704 0.638 0.474 0.714 0.571 N 1.178 Z: 7 6.750 1.759 0.119 0.795 1.000 0.667 CB 1.081 Z: 6 5.350 1.416 0.968 0.546 0.800 0.600 CB 1.026 Z: 8 4.333 1.768 0.342 0.317 0.714 0.429 CB 1.184 8 residues pruned to eliminate duplicates Z: 9 4.281 1.554 0.671 0.437 0.625 0.625 N 0.995 9 residues pruned to eliminate duplicates Z: 10 3.760 1.370 0.353 0.302 0.778 0.333 CB 1.084 Z: 8 2.911 1.423 0.230 0.298 0.714 0.714 CB 1.102 Z: 13 13.085 1.788 0.380 0.796 1.000 0.917 CB 1.181 13 residues pruned to eliminate duplicates Z: 6 3.708 1.710 0.524 0.300 0.600 0.400 CB 1.326 Z: 8 3.819 1.617 0.339 0.459 0.714 0.571 CB 0.973 Z: 11 7.756 1.715 0.571 0.544 0.800 0.500 CB 1.091 Z: 6 3.532 1.735 0.800 0.722 1.000 1.000 CB 0.414 Z: 6 2.516 1.364 0.244 0.285 0.800 0.600 CB 1.056 Z: 7 3.607 1.370 0.563 0.314 0.667 0.333 N 1.267 Z: 10 6.710 1.566 0.035 0.594 1.000 0.444 N 1.261 Z: 7 2.997 1.532 0.052 0.495 0.667 0.333 CB 1.146 Z: 7 2.820 1.574 0.061 0.599 0.833 0.833 CB 0.752 Z: 9 4.876 1.605 0.482 0.587 0.625 0.500 O 1.067 9 residues pruned to eliminate duplicates Z: 10 6.721 1.749 0.418 0.357 0.889 0.444 CB 1.186 10 residues pruned to eliminate duplicates Z: 8 3.471 1.253 0.746 0.194 0.857 0.286 O 1.007 Z: 11 13.610 1.901 0.390 0.760 1.000 0.800 CB 1.293 11 residues pruned to eliminate duplicates Z: 6 3.490 1.755 0.716 0.292 0.800 0.600 CB 0.818 Z: 6 3.639 1.621 0.038 0.549 0.800 0.400 CB 1.153 Z: 11 8.200 1.635 0.418 0.480 0.900 0.800 N 1.268 11 residues pruned to eliminate duplicates Z: 6 2.548 1.287 0.364 0.514 0.800 0.600 CB 0.801 Z: 8 2.940 1.204 0.827 0.205 0.714 0.429 O 1.003 Z: 8 2.299 1.371 0.241 0.384 0.571 0.286 N 1.011 Z: 9 4.872 1.467 0.560 0.415 0.750 0.500 CB 1.097 Z: 6 4.825 1.535 0.214 0.856 1.000 1.000 CB 0.854 6 residues pruned to eliminate duplicates Z: 7 2.504 1.404 0.330 0.252 0.833 0.333 N 0.873 Z: 9 3.161 1.417 0.315 0.257 0.750 0.375 CB 1.057 Z: 6 9.171 1.711 0.683 0.805 1.000 0.800 CB 1.091 6 residues pruned to eliminate duplicates Z: 6 2.907 1.543 0.341 0.466 0.600 0.400 CB 1.083 Z: 6 2.120 1.229 0.732 0.174 0.800 0.200 O 0.825 6 residues pruned to eliminate duplicates 6 1.972 1.365 0.568 0.376 0.400 0.400 O 1.176 ? 6 1.108 1.359 0.322 0.100 0.400 0.200 CA 1.149 ? Using tripeptides from previous cycle as seeds Z: 7 5.906 1.325 0.642 0.730 1.000 0.500 CB 0.900 6 residues pruned to eliminate duplicates Z: 7 6.350 1.519 0.376 0.731 1.000 0.667 CB 1.008 6 residues pruned to eliminate duplicates Z: 9 5.651 1.394 0.498 0.676 1.000 0.625 CB 0.813 8 residues pruned to eliminate duplicates Z: 6 7.185 1.579 0.607 0.805 0.800 0.600 O 1.213 Z: 8 11.736 1.835 0.643 0.845 1.000 0.857 CB 1.093 13 residues pruned to eliminate duplicates Z: 8 6.528 1.761 0.370 0.659 0.857 0.857 CB 1.029 8 residues pruned to eliminate duplicates Z: 9 6.242 1.788 0.267 0.601 0.875 0.750 CB 1.011 9 residues pruned to eliminate duplicates Z: 14 4.918 1.745 0.362 0.257 0.692 0.385 CB 1.096 14 residues pruned to eliminate duplicates Z: 8 6.391 1.806 0.642 0.635 0.857 0.429 CB 0.838 8 residues pruned to eliminate duplicates Z: 8 3.170 1.709 0.155 0.201 0.714 0.143 CB 1.212 Z: 9 4.233 1.735 -0.036 0.565 0.625 0.625 CB 1.344 9 residues pruned to eliminate duplicates Z: 6 6.688 1.897 0.165 0.562 0.800 0.400 CB 1.594 6 residues pruned to eliminate duplicates Z: 6 3.135 1.858 -0.008 0.457 0.600 0.600 CB 1.326 6 residues pruned to eliminate duplicates Z: 7 2.591 1.638 0.861 0.196 0.500 0.167 CB 0.997 Z: 12 9.745 1.571 0.516 0.632 0.909 0.545 CB 1.199 29 residues pruned to eliminate duplicates Z: 6 2.050 1.564 0.932 0.164 0.400 0.400 CB 1.144 Z: 7 4.865 1.505 0.537 0.524 0.833 0.500 CB 1.006 6 residues pruned to eliminate duplicates Z: 7 4.207 1.662 0.272 0.361 0.667 0.667 N 1.417 6 residues pruned to eliminate duplicates Z: 6 5.099 1.304 0.674 0.474 1.000 0.800 O 1.072 5 residues pruned to eliminate duplicates Z: 10 5.014 1.432 0.336 0.604 0.778 0.333 CB 1.017 Z: 16 12.698 1.689 0.481 0.719 0.933 0.533 CB 1.153 16 residues pruned to eliminate duplicates Z: 10 7.974 1.618 0.414 0.579 0.778 0.444 N 1.385 18 residues pruned to eliminate duplicates Z: 13 12.178 1.616 0.600 0.877 1.000 0.750 O 0.987 19 residues pruned to eliminate duplicates Z: 14 12.314 1.700 0.450 0.834 1.000 0.923 O 1.039 14 residues pruned to eliminate duplicates Z: 7 7.294 1.733 0.217 0.643 1.000 0.333 N 1.235 7 residues pruned to eliminate duplicates Z: 12 7.042 1.562 0.368 0.474 0.818 0.455 CB 1.247 12 residues pruned to eliminate duplicates Z: 12 7.641 1.731 0.215 0.597 0.727 0.636 O 1.374 12 residues pruned to eliminate duplicates Z: 14 9.437 1.729 0.395 0.656 0.846 0.538 CB 1.109 14 residues pruned to eliminate duplicates Z: 13 10.992 1.812 0.411 0.665 0.917 0.583 CB 1.162 13 residues pruned to eliminate duplicates Z: 11 9.767 1.781 0.419 0.641 0.800 0.700 CB 1.340 11 residues pruned to eliminate duplicates Z: 13 9.700 1.735 0.638 0.686 0.833 0.500 CB 0.996 13 residues pruned to eliminate duplicates Z: 14 16.635 1.779 0.661 0.822 1.000 0.538 CB 1.181 14 residues pruned to eliminate duplicates Z: 13 13.036 1.789 0.590 0.828 0.917 0.750 CB 1.087 13 residues pruned to eliminate duplicates Z: 13 10.056 1.742 0.675 0.778 0.750 0.333 CB 1.038 13 residues pruned to eliminate duplicates Z: 14 10.048 1.657 0.664 0.757 0.846 0.538 CB 0.950 14 residues pruned to eliminate duplicates Z: 11 9.534 1.707 0.543 0.578 0.800 0.300 CB 1.327 11 residues pruned to eliminate duplicates Z: 9 7.039 1.488 0.746 0.526 0.750 0.375 N 1.244 Z: 9 6.205 1.396 0.477 0.792 1.000 0.750 O 0.823 7 residues pruned to eliminate duplicates Z: 9 7.780 1.477 0.483 0.813 0.875 0.750 O 1.093 8 residues pruned to eliminate duplicates Z: 8 6.345 1.529 0.190 0.838 1.000 0.714 O 0.985 8 residues pruned to eliminate duplicates Z: 8 6.535 1.632 0.178 0.689 0.857 0.571 O 1.260 8 residues pruned to eliminate duplicates Z: 8 7.790 1.645 0.199 0.628 1.000 0.571 O 1.323 8 residues pruned to eliminate duplicates Z: 8 5.906 1.644 0.129 0.681 0.857 0.714 N 1.188 8 residues pruned to eliminate duplicates Z: 9 5.519 1.694 0.153 0.597 0.750 0.500 O 1.214 9 residues pruned to eliminate duplicates Z: 7 6.285 1.619 0.117 0.690 1.000 0.833 CB 1.192 6 residues pruned to eliminate duplicates Z: 10 10.760 1.513 0.721 0.865 1.000 0.889 CB 1.008 10 residues pruned to eliminate duplicates Z: 7 5.556 1.715 0.295 0.629 0.667 0.500 N 1.358 Z: 12 8.796 1.586 0.460 0.828 0.818 0.455 O 1.054 Z: 11 12.028 1.608 0.408 0.875 1.000 0.900 O 1.222 26 residues pruned to eliminate duplicates Z: 13 7.589 1.631 0.184 0.739 0.750 0.583 CB 1.221 13 residues pruned to eliminate duplicates Z: 13 10.682 1.659 0.356 0.715 0.917 0.667 CB 1.231 13 residues pruned to eliminate duplicates Z: 9 7.192 1.707 0.459 0.593 0.750 0.375 CB 1.245 9 residues pruned to eliminate duplicates Z: 12 6.887 1.723 0.568 0.595 0.636 0.545 CB 1.103 12 residues pruned to eliminate duplicates Z: 9 6.879 1.841 0.253 0.449 0.750 0.500 CB 1.482 10 residues pruned to eliminate duplicates Z: 10 9.691 1.681 0.638 0.844 0.889 0.556 CB 0.982 10 residues pruned to eliminate duplicates Z: 10 8.061 1.818 0.200 0.625 0.889 0.444 CB 1.231 10 residues pruned to eliminate duplicates Z: 11 7.287 1.817 0.287 0.560 0.800 0.600 CB 1.162 11 residues pruned to eliminate duplicates Z: 11 12.016 1.766 0.572 0.702 0.900 0.600 CB 1.265 11 residues pruned to eliminate duplicates Z: 16 9.814 1.717 0.271 0.771 0.800 0.733 CB 1.142 16 residues pruned to eliminate duplicates Z: 17 11.543 1.874 0.192 0.530 0.875 0.562 CB 1.433 11 residues pruned to eliminate duplicates Z: 12 15.935 1.866 0.551 0.785 1.000 0.636 CB 1.292 13 residues pruned to eliminate duplicates Z: 12 15.028 1.812 0.603 0.816 0.909 0.818 CB 1.304 12 residues pruned to eliminate duplicates Z: 16 13.393 1.744 0.449 0.776 0.933 0.600 CB 1.149 16 residues pruned to eliminate duplicates Z: 14 10.334 1.725 0.385 0.590 0.923 0.615 CB 1.193 14 residues pruned to eliminate duplicates Z: 16 9.684 1.701 0.386 0.467 0.800 0.400 N 1.371 16 residues pruned to eliminate duplicates Z: 13 9.924 1.880 0.178 0.686 0.917 0.667 CB 1.189 13 residues pruned to eliminate duplicates Z: 19 9.816 1.791 0.241 0.522 0.889 0.833 CB 1.146 19 residues pruned to eliminate duplicates Z: 13 12.520 1.872 0.306 0.797 1.000 0.917 CB 1.139 13 residues pruned to eliminate duplicates Z: 13 9.720 1.833 0.337 0.695 0.917 0.667 CB 1.045 13 residues pruned to eliminate duplicates Z: 15 9.417 1.776 0.295 0.589 0.857 0.714 CB 1.172 15 residues pruned to eliminate duplicates Z: 11 12.345 1.895 0.391 0.883 0.900 0.800 CB 1.190 11 residues pruned to eliminate duplicates Z: 6 2.571 1.246 0.516 0.313 1.000 0.400 O 0.749 Z: 7 6.011 1.657 0.345 0.534 0.833 0.833 CB 1.278 Z: 8 9.501 1.887 0.564 0.720 0.714 0.714 O 1.397 Z: 9 6.401 1.770 0.331 0.507 0.750 0.250 CB 1.272 8 residues pruned to eliminate duplicates Z: 8 10.977 1.888 0.670 0.712 0.857 0.571 O 1.267 7 residues pruned to eliminate duplicates Z: 6 5.739 1.853 0.639 0.712 0.600 0.600 O 1.162 6 residues pruned to eliminate duplicates Z: 9 7.683 1.770 0.782 0.387 0.750 0.375 N 1.294 12 residues pruned to eliminate duplicates Z: 10 14.501 1.730 0.563 0.893 1.000 0.889 O 1.283 22 residues pruned to eliminate duplicates Z: 15 11.544 1.568 0.483 0.702 0.929 0.714 CB 1.188 17 residues pruned to eliminate duplicates Z: 13 11.169 1.563 0.600 0.799 0.917 0.667 O 1.083 13 residues pruned to eliminate duplicates Z: 13 9.819 1.752 0.357 0.677 0.917 0.750 CB 1.105 13 residues pruned to eliminate duplicates Z: 7 4.482 1.555 0.469 0.586 0.667 0.667 CB 1.106 Z: 7 3.658 1.381 0.827 0.660 0.833 0.167 CB 0.612 5 residues pruned to eliminate duplicates Z: 16 9.711 1.641 0.465 0.683 0.800 0.600 CB 1.102 14 residues pruned to eliminate duplicates Z: 13 10.990 1.676 0.288 0.797 0.917 0.750 CB 1.236 13 residues pruned to eliminate duplicates Z: 12 8.179 1.590 0.309 0.698 0.818 0.545 CB 1.209 12 residues pruned to eliminate duplicates Z: 18 13.397 1.774 0.337 0.705 0.941 0.647 CB 1.208 18 residues pruned to eliminate duplicates Z: 18 9.502 1.622 0.211 0.614 0.824 0.647 CB 1.280 18 residues pruned to eliminate duplicates Z: 13 15.360 1.779 0.245 0.901 1.000 0.917 O 1.429 14 residues pruned to eliminate duplicates Z: 15 10.100 1.660 0.450 0.779 0.786 0.500 O 1.116 15 residues pruned to eliminate duplicates Z: 17 12.109 1.742 0.278 0.693 0.875 0.688 CB 1.302 17 residues pruned to eliminate duplicates Z: 13 14.968 1.757 0.256 0.919 1.000 0.833 O 1.381 13 residues pruned to eliminate duplicates Z: 25 13.194 1.822 0.257 0.554 0.875 0.583 CB 1.275 27 residues pruned to eliminate duplicates Z: 18 15.267 1.596 0.561 0.886 0.941 0.706 CB 1.140 17 residues pruned to eliminate duplicates Z: 14 12.919 1.599 0.499 0.859 0.923 0.615 CB 1.192 14 residues pruned to eliminate duplicates Z: 7 5.364 1.715 0.614 0.382 0.833 0.500 CB 1.076 7 residues pruned to eliminate duplicates Z: 7 3.830 1.755 0.465 0.210 0.667 0.167 CB 1.286 7 residues pruned to eliminate duplicates Z: 20 9.040 1.772 0.162 0.465 0.842 0.526 CB 1.240 20 residues pruned to eliminate duplicates Z: 21 10.350 1.730 0.280 0.405 0.850 0.500 CB 1.358 17 residues pruned to eliminate duplicates Z: 17 14.107 1.746 0.490 0.744 0.938 0.625 CB 1.162 17 residues pruned to eliminate duplicates Z: 16 8.839 1.793 0.300 0.322 0.800 0.400 CB 1.490 16 residues pruned to eliminate duplicates Z: 25 9.076 1.777 0.324 0.322 0.750 0.417 CB 1.278 25 residues pruned to eliminate duplicates Z: 16 5.032 1.751 0.313 0.269 0.600 0.267 CB 1.226 16 residues pruned to eliminate duplicates Z: 15 5.554 1.799 0.177 0.298 0.714 0.286 CB 1.230 15 residues pruned to eliminate duplicates Z: 16 6.372 1.783 0.131 0.425 0.867 0.533 CB 1.018 16 residues pruned to eliminate duplicates Z: 19 6.583 1.730 0.237 0.289 0.778 0.333 CB 1.181 19 residues pruned to eliminate duplicates Z: 20 8.495 1.783 0.234 0.361 0.842 0.421 CB 1.222 20 residues pruned to eliminate duplicates Z: 6 2.756 1.852 0.293 0.199 0.600 0.200 CB 1.227 6 residues pruned to eliminate duplicates Z: 7 2.941 1.412 0.261 0.589 0.667 0.333 O 0.929 Z: 7 10.976 1.776 0.831 0.749 0.833 0.500 CB 1.324 7 residues pruned to eliminate duplicates Z: 7 11.191 1.716 0.740 0.784 1.000 0.667 CB 1.191 7 residues pruned to eliminate duplicates Z: 7 7.461 1.693 0.660 0.604 0.833 0.500 CB 1.179 7 residues pruned to eliminate duplicates Z: 8 8.911 1.547 0.545 0.750 0.857 0.429 N 1.315 7 residues pruned to eliminate duplicates Z: 7 7.227 1.636 0.452 0.707 0.833 0.500 CB 1.234 7 residues pruned to eliminate duplicates Z: 6 4.201 1.528 0.550 0.859 1.000 0.800 CB 0.583 Z: 8 8.825 1.597 0.903 0.359 1.000 0.571 N 1.278 Z: 9 8.763 1.548 1.261 0.536 0.875 0.500 CB 0.977 10 residues pruned to eliminate duplicates Z: 7 3.083 1.315 0.595 0.439 0.833 0.667 N 0.767 6 residues pruned to eliminate duplicates Z: 6 3.243 1.119 0.747 0.566 1.000 0.200 N 0.696 7 residues pruned to eliminate duplicates 232 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 7 D: 6 E: 6 F: 6 G: 8 H: 9 I: 8 J: 6 K: 9 L: 21 M: 12 N: 14 O: 6 P: 7 Q: 14 R: 31 S: 7 T: 8 U: 6 V: 7 W: 21 CC for partial structure against native data = 21.45 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.299, Contrast = 0.478, Connect. = 0.664 for dens.mod. cycle 1 = 0.299, Contrast = 0.550, Connect. = 0.683 for dens.mod. cycle 2 = 0.299, Contrast = 0.616, Connect. = 0.717 for dens.mod. cycle 3 = 0.299, Contrast = 0.621, Connect. = 0.721 for dens.mod. cycle 4 = 0.299, Contrast = 0.625, Connect. = 0.726 for dens.mod. cycle 5 = 0.299, Contrast = 0.627, Connect. = 0.729 for dens.mod. cycle 6 = 0.299, Contrast = 0.628, Connect. = 0.732 for dens.mod. cycle 7 = 0.299, Contrast = 0.628, Connect. = 0.733 for dens.mod. cycle 8 = 0.299, Contrast = 0.628, Connect. = 0.735 for dens.mod. cycle 9 = 0.299, Contrast = 0.628, Connect. = 0.735 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 982 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 300 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 9.321 1.877 0.281 0.881 0.857 0.714 O 1.238 B: 7 7.100 1.966 0.571 0.648 0.667 0.500 CB 1.227 C: 7 4.631 1.705 0.633 0.317 0.833 0.167 CB 0.997 D: 8 5.612 1.736 0.386 0.677 0.714 0.571 CB 1.049 E: 9 8.295 1.738 0.457 0.801 1.000 0.875 CB 0.890 9 residues pruned to eliminate duplicates F: 12 7.682 1.617 0.742 0.517 0.727 0.545 N 1.112 G: 6 4.173 1.858 0.546 0.563 0.600 0.400 CB 1.019 5 residues pruned to eliminate duplicates H: 11 5.922 1.679 0.165 0.584 0.800 0.400 CB 1.104 10 residues pruned to eliminate duplicates I: 7 3.950 1.723 -0.027 0.511 0.667 0.500 N 1.427 J: 13 9.525 1.605 0.257 0.868 0.917 0.667 CB 1.087 K: 9 2.797 1.695 0.249 0.211 0.625 0.375 CB 1.051 L: 8 3.732 1.457 0.716 0.231 0.714 0.143 N 1.080 M: 10 7.377 1.743 0.628 0.528 0.778 0.667 CB 1.083 N: 13 9.413 1.668 0.121 0.896 1.000 1.000 CB 1.041 13 residues pruned to eliminate duplicates O: 7 4.495 1.690 -0.257 0.600 1.000 0.833 CB 1.328 5 residues pruned to eliminate duplicates P: 10 7.441 1.603 0.417 0.764 0.778 0.333 CB 1.110 Q: 6 3.667 1.528 0.174 0.439 0.800 0.400 O 1.217 R: 10 3.424 1.586 0.042 0.215 0.778 0.667 N 1.242 S: 6 5.350 1.873 0.168 0.513 0.800 0.200 O 1.349 T: 6 2.701 1.797 -0.047 0.357 0.600 0.400 CB 1.370 U: 12 4.033 1.772 0.087 0.244 0.727 0.273 CB 1.167 V: 8 5.653 1.731 0.127 0.500 0.857 0.286 CB 1.278 5 residues pruned to eliminate duplicates W: 11 3.768 1.575 -0.024 0.269 0.800 0.400 CB 1.260 X: 7 5.142 1.551 0.395 0.450 0.833 0.500 N 1.226 6 1.696 1.465 -0.144 0.271 0.800 0.400 CB 0.980 ? Y: 7 4.599 1.711 -0.130 0.612 0.833 0.667 CB 1.361 7 residues pruned to eliminate duplicates Z: 10 5.034 1.454 0.182 0.848 0.889 0.556 CB 0.815 Z: 8 8.906 1.861 0.194 0.765 1.000 0.429 O 1.198 8 residues pruned to eliminate duplicates Z: 8 4.686 1.596 0.225 0.487 0.857 0.429 CB 1.071 Z: 10 8.000 1.745 0.805 0.411 0.667 0.444 CB 1.394 12 residues pruned to eliminate duplicates Z: 6 2.727 1.619 0.284 0.509 0.800 0.600 CB 0.727 Z: 9 3.982 1.457 0.515 0.316 0.625 0.125 CB 1.250 Z: 6 2.955 1.475 0.419 0.307 0.600 0.600 CA 1.304 Z: 11 10.339 1.764 0.446 0.785 0.900 0.700 CB 1.108 Z: 6 5.337 1.670 0.442 0.599 0.800 0.400 CB 1.128 Z: 20 7.155 1.592 0.506 0.408 0.684 0.105 CB 1.102 21 residues pruned to eliminate duplicates Z: 7 5.401 1.686 0.058 0.793 1.000 0.833 CB 0.955 Z: 6 3.596 1.867 0.518 0.479 0.800 0.600 CB 0.724 Z: 8 5.039 1.652 0.616 0.559 0.714 0.571 O 0.943 8 residues pruned to eliminate duplicates Z: 8 3.983 1.620 0.375 0.348 0.714 0.429 N 1.116 Z: 15 8.011 1.687 0.494 0.493 0.643 0.357 CB 1.331 10 residues pruned to eliminate duplicates Z: 6 2.053 1.354 0.156 0.385 0.800 0.400 O 0.829 Z: 17 14.145 1.704 0.563 0.776 0.875 0.625 CB 1.189 18 residues pruned to eliminate duplicates Z: 14 2.829 1.564 0.625 0.235 0.538 0.231 CB 0.779 Z: 10 6.748 1.565 0.665 0.387 0.889 0.333 CB 1.095 10 residues pruned to eliminate duplicates Z: 12 3.450 1.732 0.192 0.371 0.455 0.273 CB 1.272 12 residues pruned to eliminate duplicates Z: 7 3.671 1.537 0.482 0.375 0.667 0.333 CB 1.128 Z: 6 2.713 1.559 0.411 0.295 0.600 0.400 N 1.157 Z: 6 4.326 1.613 0.108 0.395 0.800 0.400 CB 1.512 Z: 19 15.712 1.632 0.583 0.818 0.944 0.722 CB 1.151 18 residues pruned to eliminate duplicates Z: 7 3.335 1.707 0.312 0.262 0.667 0.500 CB 1.197 Z: 9 4.889 1.537 0.165 0.581 0.875 0.500 CB 1.020 Z: 9 3.423 1.572 0.319 0.203 0.625 0.375 CB 1.329 Z: 9 6.308 1.746 0.525 0.302 0.875 0.375 CB 1.194 Z: 8 5.657 1.655 0.362 0.532 1.000 0.714 CB 0.919 Z: 8 3.586 1.403 0.256 0.330 0.857 0.286 CB 1.081 Z: 6 4.385 1.845 0.240 0.374 0.800 0.600 CB 1.227 Z: 6 6.562 1.480 0.592 0.796 0.800 0.600 N 1.201 Z: 6 2.747 1.701 -0.176 0.446 0.800 0.600 CB 1.157 6 residues pruned to eliminate duplicates Z: 8 4.672 1.433 0.501 0.671 0.714 0.429 O 0.982 8 residues pruned to eliminate duplicates Z: 10 2.806 1.482 0.565 0.163 0.556 0.333 CB 1.095 9 residues pruned to eliminate duplicates Z: 9 3.183 1.455 -0.060 0.446 0.750 0.500 N 1.159 Z: 14 9.887 1.733 0.332 0.765 1.000 0.462 CB 0.939 14 residues pruned to eliminate duplicates Z: 8 7.150 1.667 0.529 0.863 1.000 0.714 CB 0.778 8 residues pruned to eliminate duplicates Z: 9 3.141 1.581 0.383 0.185 0.625 0.250 CB 1.186 Z: 8 4.615 1.497 0.672 0.269 0.714 0.429 O 1.268 Z: 8 3.666 1.737 0.308 0.357 0.714 0.286 CB 0.996 8 residues pruned to eliminate duplicates Z: 8 6.524 1.419 0.700 0.559 0.857 0.714 CB 1.126 Z: 8 3.103 1.500 -0.009 0.277 0.857 0.286 O 1.185 Z: 6 3.185 1.500 0.322 0.578 0.600 0.400 N 1.110 Z: 8 3.713 1.371 0.259 0.431 0.857 0.714 N 1.019 Z: 8 6.633 1.325 0.833 0.765 1.000 0.714 CB 0.816 Z: 15 6.685 1.651 0.636 0.355 0.571 0.286 CB 1.353 Z: 9 3.430 1.464 0.519 0.180 0.625 0.375 O 1.283 6 residues pruned to eliminate duplicates Z: 8 5.723 1.645 0.772 0.328 0.714 0.286 CB 1.255 8 1.229 1.393 0.343 0.213 0.714 0.571 CB 0.488 ? Z: 14 9.236 1.641 0.253 0.764 0.846 0.692 CB 1.164 Z: 10 4.996 1.423 0.191 0.705 0.778 0.556 N 1.048 6 residues pruned to eliminate duplicates 9 1.004 1.505 0.144 0.297 0.500 0.250 CB 0.518 ? 6 1.909 1.006 0.677 0.296 0.800 0.400 N 0.795 ? Z: 6 4.807 1.674 0.353 0.482 0.800 0.400 O 1.209 Z: 6 3.242 1.581 0.048 0.295 0.800 0.600 CB 1.376 Z: 8 2.505 1.504 0.256 0.270 0.571 0.143 CB 1.138 Z: 8 3.986 1.829 0.246 0.351 0.714 0.286 CB 1.087 8 residues pruned to eliminate duplicates Z: 12 4.444 1.584 0.536 0.255 0.636 0.273 N 1.146 Using tripeptides from previous cycle as seeds Z: 6 4.719 1.666 0.118 0.694 0.800 0.800 CB 1.186 4 residues pruned to eliminate duplicates Z: 6 3.095 1.387 0.251 0.360 1.000 0.400 O 0.928 Z: 6 4.145 1.745 -0.064 0.448 1.000 0.600 O 1.197 Z: 6 4.303 1.541 0.396 0.402 1.000 0.400 CB 0.992 Z: 6 3.460 1.231 0.659 0.419 1.000 0.600 N 0.824 Z: 6 5.787 1.675 0.156 0.676 0.800 0.600 CB 1.421 Z: 6 6.330 1.744 0.188 0.634 0.800 0.600 CB 1.505 5 residues pruned to eliminate duplicates Z: 7 8.536 1.525 0.398 0.747 1.000 0.500 N 1.312 13 residues pruned to eliminate duplicates Z: 9 8.261 1.461 0.297 0.690 1.000 0.750 O 1.295 7 residues pruned to eliminate duplicates Z: 9 6.479 1.450 0.150 0.754 0.875 0.625 O 1.252 9 residues pruned to eliminate duplicates Z: 10 9.642 1.947 0.343 0.552 0.778 0.667 CB 1.503 9 residues pruned to eliminate duplicates Z: 8 16.687 1.990 0.635 0.874 1.000 0.857 CB 1.412 8 residues pruned to eliminate duplicates Z: 7 10.226 2.116 0.417 0.861 0.667 0.667 CB 1.535 7 residues pruned to eliminate duplicates Z: 12 8.406 1.906 0.369 0.497 0.818 0.636 CB 1.191 11 residues pruned to eliminate duplicates Z: 8 14.781 1.984 0.533 0.862 1.000 0.857 CB 1.349 8 residues pruned to eliminate duplicates Z: 10 8.515 1.849 0.488 0.615 0.778 0.556 CB 1.189 10 residues pruned to eliminate duplicates Z: 14 6.156 1.830 0.168 0.445 0.846 0.385 CB 0.999 14 residues pruned to eliminate duplicates Z: 12 8.295 1.889 0.509 0.483 0.818 0.545 CB 1.091 Z: 11 5.456 1.426 0.469 0.562 0.700 0.500 CB 1.108 11 residues pruned to eliminate duplicates Z: 14 7.782 1.747 0.558 0.500 0.692 0.538 CB 1.145 13 residues pruned to eliminate duplicates Z: 6 6.143 1.602 0.891 0.438 0.800 0.800 CB 1.208 Z: 10 5.801 1.501 0.420 0.579 0.778 0.444 CB 1.081 6 residues pruned to eliminate duplicates Z: 6 4.720 1.130 0.638 0.825 1.000 1.000 CB 0.861 Z: 17 12.142 1.662 0.583 0.670 0.938 0.438 O 1.052 17 residues pruned to eliminate duplicates Z: 12 6.316 1.593 0.409 0.429 0.727 0.455 N 1.256 12 residues pruned to eliminate duplicates Z: 6 3.239 1.731 0.202 0.395 0.600 0.200 CB 1.296 6 residues pruned to eliminate duplicates Z: 13 7.237 1.745 0.407 0.381 0.833 0.250 CB 1.159 13 residues pruned to eliminate duplicates Z: 13 13.207 1.690 0.607 0.600 0.917 0.500 O 1.392 13 residues pruned to eliminate duplicates Z: 13 4.976 1.504 0.308 0.374 0.750 0.167 CB 1.114 13 residues pruned to eliminate duplicates Z: 17 9.087 1.621 0.193 0.543 0.875 0.312 N 1.287 17 residues pruned to eliminate duplicates Z: 14 9.939 1.750 0.322 0.664 0.769 0.308 O 1.331 14 residues pruned to eliminate duplicates Z: 13 5.971 1.719 0.498 0.436 0.583 0.167 CB 1.226 13 residues pruned to eliminate duplicates Z: 13 8.920 1.663 0.583 0.587 0.750 0.417 CB 1.200 13 residues pruned to eliminate duplicates Z: 12 11.644 1.766 0.423 0.721 0.909 0.455 CB 1.259 12 residues pruned to eliminate duplicates Z: 15 12.491 1.667 0.629 0.709 0.857 0.500 CB 1.186 15 residues pruned to eliminate duplicates Z: 15 12.557 1.735 0.442 0.679 0.929 0.500 CB 1.225 16 residues pruned to eliminate duplicates Z: 13 13.063 1.716 0.340 0.857 1.000 0.917 CB 1.209 13 residues pruned to eliminate duplicates Z: 16 12.501 1.729 0.419 0.808 0.933 0.467 CB 1.077 16 residues pruned to eliminate duplicates Z: 8 2.303 1.314 0.234 0.343 0.714 0.286 N 0.892 Z: 11 7.868 1.447 0.241 0.852 1.000 0.900 CB 1.025 8 residues pruned to eliminate duplicates Z: 10 9.807 1.462 0.544 0.850 1.000 0.889 O 1.072 9 residues pruned to eliminate duplicates Z: 10 10.224 1.494 0.506 0.890 1.000 0.889 CB 1.090 17 residues pruned to eliminate duplicates Z: 10 7.099 1.474 0.312 0.849 1.000 0.889 CB 0.907 10 residues pruned to eliminate duplicates Z: 9 8.054 1.732 0.451 0.689 0.875 0.625 CB 1.089 9 residues pruned to eliminate duplicates Z: 9 7.508 1.757 0.349 0.621 0.875 0.750 CB 1.142 9 residues pruned to eliminate duplicates Z: 9 7.359 1.819 0.390 0.411 0.750 0.500 N 1.505 7 residues pruned to eliminate duplicates Z: 7 9.386 1.719 0.661 0.839 1.000 0.833 CB 1.003 7 residues pruned to eliminate duplicates Z: 9 10.017 1.730 0.513 0.783 1.000 0.750 CB 1.054 9 residues pruned to eliminate duplicates Z: 7 4.706 1.541 0.331 0.561 0.833 0.667 N 1.060 Z: 8 7.044 1.362 0.446 0.859 0.857 0.714 CB 1.160 6 residues pruned to eliminate duplicates Z: 17 9.019 1.449 0.614 0.861 0.812 0.688 CB 0.872 24 residues pruned to eliminate duplicates Z: 11 9.779 1.531 0.574 0.843 1.000 0.700 CB 0.956 11 residues pruned to eliminate duplicates Z: 14 11.309 1.649 0.602 0.710 0.923 0.462 CB 1.063 15 residues pruned to eliminate duplicates Z: 14 11.978 1.575 0.738 0.849 0.846 0.769 CB 1.063 14 residues pruned to eliminate duplicates Z: 7 8.817 1.739 0.382 0.751 1.000 0.667 CB 1.197 7 residues pruned to eliminate duplicates Z: 9 8.131 1.797 0.399 0.617 0.750 0.500 CB 1.365 9 residues pruned to eliminate duplicates Z: 10 7.455 1.767 0.595 0.616 0.778 0.667 CB 1.015 10 residues pruned to eliminate duplicates Z: 8 10.521 1.877 0.511 0.720 0.857 0.571 CB 1.341 8 residues pruned to eliminate duplicates Z: 6 10.854 1.924 0.422 0.695 1.000 0.600 CB 1.485 6 residues pruned to eliminate duplicates Z: 6 6.272 1.927 0.378 0.632 0.800 0.400 CB 1.166 6 residues pruned to eliminate duplicates Z: 9 5.471 1.639 0.344 0.358 0.750 0.625 CB 1.365 8 residues pruned to eliminate duplicates Z: 6 4.596 1.326 0.853 0.658 0.800 0.600 N 0.903 7 residues pruned to eliminate duplicates Z: 6 6.164 1.653 0.234 0.453 1.000 0.600 CB 1.417 6 residues pruned to eliminate duplicates Z: 7 7.213 1.777 0.496 0.404 0.833 0.500 CB 1.471 7 residues pruned to eliminate duplicates Z: 11 5.809 1.916 0.360 0.410 0.700 0.400 CB 1.107 Z: 11 12.755 1.917 0.385 0.718 0.900 0.700 O 1.386 11 residues pruned to eliminate duplicates Z: 14 11.884 1.861 0.309 0.643 0.846 0.462 CB 1.399 11 residues pruned to eliminate duplicates Z: 13 11.654 1.827 0.476 0.656 0.833 0.500 CB 1.296 13 residues pruned to eliminate duplicates Z: 12 15.319 1.891 0.505 0.795 0.909 0.818 CB 1.378 14 residues pruned to eliminate duplicates Z: 14 11.666 1.830 0.335 0.745 0.846 0.615 CB 1.257 14 residues pruned to eliminate duplicates Z: 12 11.034 1.885 0.182 0.659 0.909 0.636 CB 1.417 12 residues pruned to eliminate duplicates Z: 9 5.451 1.754 0.102 0.595 0.625 0.375 O 1.457 9 residues pruned to eliminate duplicates Z: 18 11.481 1.768 0.140 0.606 1.000 0.647 CB 1.249 16 residues pruned to eliminate duplicates Z: 13 13.723 1.813 0.254 0.794 0.917 0.667 CB 1.468 13 residues pruned to eliminate duplicates Z: 8 2.279 1.566 0.280 0.381 0.429 0.143 O 1.138 Z: 7 4.785 1.691 -0.011 0.603 1.000 0.500 CB 1.059 Z: 12 9.467 1.596 0.242 0.782 0.909 0.545 O 1.236 12 residues pruned to eliminate duplicates Z: 10 7.120 1.522 0.507 0.607 0.778 0.333 N 1.202 10 residues pruned to eliminate duplicates Z: 11 10.095 1.645 0.496 0.532 0.900 0.700 N 1.397 11 residues pruned to eliminate duplicates Z: 6 9.875 1.802 0.618 0.762 0.800 0.800 CB 1.500 Z: 15 12.337 1.592 0.418 0.768 1.000 0.571 CB 1.152 41 residues pruned to eliminate duplicates Z: 9 10.372 1.626 0.376 0.842 1.000 0.625 O 1.221 10 residues pruned to eliminate duplicates Z: 14 10.011 1.650 0.300 0.766 0.846 0.692 O 1.209 13 residues pruned to eliminate duplicates Z: 14 12.384 1.635 0.437 0.877 1.000 0.769 CB 1.061 14 residues pruned to eliminate duplicates Z: 18 9.046 1.675 0.340 0.539 0.765 0.471 CB 1.231 18 residues pruned to eliminate duplicates Z: 6 2.311 1.515 0.405 0.489 0.600 0.600 CB 0.818 6 residues pruned to eliminate duplicates Z: 9 3.325 1.613 0.141 0.354 0.625 0.375 N 1.197 9 residues pruned to eliminate duplicates Z: 6 5.869 1.777 0.399 0.467 1.000 0.400 CB 1.092 6 residues pruned to eliminate duplicates Z: 8 2.386 1.663 0.179 0.276 0.714 0.429 CB 0.830 8 residues pruned to eliminate duplicates Z: 17 7.351 1.803 0.387 0.300 0.750 0.625 CB 1.225 22 residues pruned to eliminate duplicates Z: 6 8.659 1.679 0.728 0.489 1.000 0.800 CB 1.350 6 residues pruned to eliminate duplicates Z: 8 5.051 1.862 0.073 0.265 0.857 0.429 CB 1.456 8 residues pruned to eliminate duplicates Z: 13 7.797 1.888 0.046 0.392 0.833 0.333 CB 1.533 14 residues pruned to eliminate duplicates Z: 6 4.414 1.482 0.361 0.419 1.000 0.800 CB 1.065 6 residues pruned to eliminate duplicates Z: 7 3.390 1.778 0.037 0.321 0.667 0.500 N 1.372 7 residues pruned to eliminate duplicates 6 1.762 1.641 -0.175 0.290 0.600 0.200 N 1.227 ? Z: 7 4.421 1.736 0.145 0.363 0.833 0.000 N 1.262 7 residues pruned to eliminate duplicates Z: 6 2.626 1.628 -0.033 0.496 0.600 0.600 O 1.249 6 residues pruned to eliminate duplicates Z: 6 3.197 1.633 -0.102 0.491 0.800 0.600 CB 1.229 6 residues pruned to eliminate duplicates Z: 8 4.409 1.557 0.227 0.497 0.714 0.286 CB 1.225 8 residues pruned to eliminate duplicates Z: 8 3.906 1.425 0.470 0.605 0.714 0.429 O 0.893 8 residues pruned to eliminate duplicates Z: 6 7.236 1.595 0.372 0.611 1.000 0.600 N 1.331 Z: 9 9.121 1.697 0.398 0.706 0.875 0.625 CB 1.288 5 residues pruned to eliminate duplicates Z: 8 9.124 1.710 0.299 0.792 0.857 0.857 CB 1.402 8 residues pruned to eliminate duplicates Z: 12 8.669 1.515 0.399 0.640 0.818 0.545 CB 1.323 10 residues pruned to eliminate duplicates Z: 9 8.532 1.643 0.311 0.716 0.875 0.625 CB 1.316 9 residues pruned to eliminate duplicates Z: 9 8.919 1.648 0.294 0.757 0.875 0.750 CB 1.344 9 residues pruned to eliminate duplicates Z: 10 2.908 1.632 0.271 0.404 0.667 0.333 CB 0.775 Z: 6 4.871 1.552 1.042 0.322 0.800 0.600 N 1.045 6 residues pruned to eliminate duplicates Z: 6 2.695 1.622 0.272 0.517 0.600 0.400 N 0.957 6 residues pruned to eliminate duplicates Z: 8 7.445 1.542 0.922 0.600 1.000 0.571 N 0.863 8 residues pruned to eliminate duplicates Z: 6 7.926 1.582 0.810 0.681 1.000 0.800 N 1.048 6 residues pruned to eliminate duplicates Z: 6 4.377 1.542 0.688 0.356 0.800 0.600 N 1.098 11 residues pruned to eliminate duplicates Z: 8 8.509 1.795 0.358 0.838 1.000 1.000 CB 0.986 8 residues pruned to eliminate duplicates Z: 8 8.841 1.768 0.375 0.847 0.857 0.857 CB 1.191 15 residues pruned to eliminate duplicates Z: 7 8.052 1.863 0.173 0.858 1.000 1.000 CB 1.108 7 residues pruned to eliminate duplicates Z: 11 9.778 1.749 0.348 0.671 0.900 0.500 CB 1.244 11 residues pruned to eliminate duplicates Z: 9 8.924 1.850 0.289 0.529 0.875 0.500 N 1.468 10 residues pruned to eliminate duplicates Z: 8 14.018 1.758 0.834 0.893 1.000 0.714 CB 1.180 8 residues pruned to eliminate duplicates Z: 9 8.126 1.705 0.262 0.898 1.000 1.000 CB 0.955 9 residues pruned to eliminate duplicates Z: 19 6.544 1.609 0.466 0.384 0.722 0.556 CB 1.024 12 residues pruned to eliminate duplicates Z: 10 11.193 1.701 0.614 0.857 1.000 1.000 CB 1.002 9 residues pruned to eliminate duplicates Z: 9 3.375 1.491 0.606 0.570 0.500 0.375 O 0.931 9 residues pruned to eliminate duplicates Z: 7 3.977 1.598 0.284 0.512 0.833 0.500 O 0.938 Z: 7 5.117 1.565 0.412 0.487 0.833 0.667 O 1.150 7 residues pruned to eliminate duplicates 202 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 6 D: 6 E: 9 F: 10 G: 10 H: 18 I: 13 J: 16 K: 6 L: 14 M: 24 N: 10 O: 11 P: 8 Q: 8 R: 18 CC for partial structure against native data = 20.93 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.299, Contrast = 0.515, Connect. = 0.663 for dens.mod. cycle 1 = 0.299, Contrast = 0.588, Connect. = 0.685 for dens.mod. cycle 2 = 0.299, Contrast = 0.640, Connect. = 0.716 for dens.mod. cycle 3 = 0.299, Contrast = 0.639, Connect. = 0.720 for dens.mod. cycle 4 = 0.299, Contrast = 0.638, Connect. = 0.724 for dens.mod. cycle 5 = 0.299, Contrast = 0.637, Connect. = 0.728 for dens.mod. cycle 6 = 0.299, Contrast = 0.636, Connect. = 0.731 for dens.mod. cycle 7 = 0.299, Contrast = 0.634, Connect. = 0.733 for dens.mod. cycle 8 = 0.299, Contrast = 0.632, Connect. = 0.734 for dens.mod. cycle 9 = 0.299, Contrast = 0.630, Connect. = 0.735 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1014 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 314 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 14.698 2.089 0.785 0.865 1.000 0.833 CB 1.179 B: 11 6.700 1.719 0.246 0.652 0.700 0.500 CB 1.226 C: 6 8.222 2.003 0.473 0.812 0.800 0.800 CB 1.187 6 residues pruned to eliminate duplicates D: 7 8.212 1.984 0.426 0.704 0.667 0.667 O 1.476 E: 9 7.169 1.706 0.395 0.617 0.750 0.500 CB 1.271 8 residues pruned to eliminate duplicates F: 6 2.300 1.856 -0.299 0.297 0.800 0.400 CB 1.240 G: 9 9.790 1.829 0.265 0.574 0.875 0.750 CB 1.591 H: 9 6.768 1.788 0.316 0.481 0.750 0.625 CB 1.382 9 residues pruned to eliminate duplicates I: 8 7.838 1.665 0.283 0.844 0.857 0.714 CB 1.204 J: 8 9.383 1.995 -0.036 0.734 1.000 0.571 CB 1.495 10 residues pruned to eliminate duplicates K: 7 5.650 1.913 0.176 0.603 0.833 0.333 CB 1.116 L: 9 12.651 1.954 0.416 0.848 0.875 0.875 CB 1.371 M: 7 10.932 2.079 0.149 0.877 1.000 1.000 O 1.357 7 residues pruned to eliminate duplicates N: 6 3.873 1.917 -0.286 0.592 0.800 0.800 CB 1.449 6 residues pruned to eliminate duplicates O: 8 5.612 1.911 0.269 0.536 0.714 0.571 CB 1.182 6 residues pruned to eliminate duplicates P: 8 3.949 1.331 0.624 0.757 0.857 0.714 CB 0.641 Q: 8 5.290 1.727 0.766 0.237 0.571 0.286 C 1.557 R: 6 3.466 1.582 0.286 0.589 0.800 0.600 CB 0.875 S: 6 3.456 1.654 0.523 0.293 0.600 0.400 CB 1.289 T: 10 5.883 1.763 -0.072 0.438 1.000 0.444 CB 1.278 U: 13 6.866 1.604 0.571 0.674 0.917 0.583 CB 0.730 V: 7 7.189 1.887 0.166 0.675 0.833 0.333 CB 1.363 W: 7 5.448 1.749 0.426 0.401 0.833 0.667 CB 1.187 X: 9 6.140 1.754 0.229 0.347 0.875 0.625 CB 1.358 9 residues pruned to eliminate duplicates Y: 6 7.509 1.971 0.474 0.786 0.800 0.800 CB 1.124 Z: 6 2.632 1.725 0.174 0.269 0.600 0.400 CB 1.259 Z: 8 3.716 1.580 0.381 0.661 0.857 0.429 CB 0.647 7 residues pruned to eliminate duplicates Z: 6 3.604 1.700 -0.017 0.530 1.000 0.600 CB 0.937 Z: 13 3.595 1.504 0.146 0.308 0.667 0.417 O 1.118 Z: 11 6.339 1.645 0.353 0.487 0.800 0.500 N 1.141 Z: 6 3.181 1.702 -0.339 0.573 1.000 0.600 CB 1.178 Z: 13 3.586 1.725 -0.109 0.173 0.750 0.333 CB 1.334 Z: 15 9.997 1.660 0.243 0.813 0.857 0.643 O 1.151 Z: 12 4.233 1.616 0.419 0.194 0.818 0.364 CB 0.980 9 1.920 1.308 0.660 0.269 0.625 0.250 CB 0.650 ? 6 1.191 1.106 -0.002 0.587 0.600 0.400 CB 0.740 ? Z: 6 5.545 1.738 0.304 0.547 0.800 0.400 CB 1.306 Z: 9 5.014 1.529 0.396 0.475 0.750 0.500 CB 1.136 Z: 8 9.166 1.721 0.277 0.881 1.000 0.714 CB 1.142 11 residues pruned to eliminate duplicates Z: 9 7.042 1.627 0.269 0.509 0.875 0.125 CB 1.365 Z: 8 2.969 1.390 1.041 0.213 0.571 0.286 N 0.970 Z: 13 9.838 1.566 0.485 0.761 0.833 0.750 CB 1.162 Z: 13 5.030 1.584 0.317 0.404 0.583 0.500 N 1.320 Z: 12 5.320 1.612 0.197 0.325 0.727 0.364 N 1.385 Z: 8 9.101 2.026 0.651 0.607 1.000 0.429 CB 0.929 Z: 9 6.374 1.710 0.409 0.502 0.750 0.375 CB 1.244 Z: 6 3.493 1.488 0.251 0.323 0.800 0.400 O 1.275 Z: 7 6.558 1.660 0.161 0.793 1.000 1.000 O 1.074 7 residues pruned to eliminate duplicates Z: 6 2.498 1.403 0.466 0.298 0.800 0.400 CB 0.851 Z: 9 5.898 1.620 1.050 0.335 0.625 0.375 CB 1.203 Z: 6 2.933 1.614 0.268 0.297 0.600 0.600 O 1.340 Z: 8 6.700 1.687 0.673 0.750 0.857 0.714 CB 0.838 Z: 8 2.665 2.018 -0.241 0.351 0.714 0.571 CB 1.081 8 residues pruned to eliminate duplicates Z: 7 5.643 1.778 0.661 0.310 0.667 0.500 O 1.446 Z: 10 6.297 1.877 0.736 0.376 0.444 0.444 N 1.656 Z: 6 2.627 1.208 0.654 0.459 0.600 0.600 N 1.022 Z: 12 2.795 1.540 0.665 0.202 0.545 0.182 CB 0.858 Z: 9 3.673 1.699 0.421 0.268 0.500 0.500 CB 1.400 9 residues pruned to eliminate duplicates Z: 9 6.757 1.721 0.369 0.788 0.750 0.500 CB 1.049 20 residues pruned to eliminate duplicates Z: 7 2.700 1.789 -0.028 0.294 0.833 0.500 CB 0.958 7 residues pruned to eliminate duplicates Z: 9 8.528 1.368 1.075 0.581 0.875 0.500 O 1.123 Z: 9 2.639 1.347 0.614 0.184 0.625 0.375 CB 1.004 Z: 8 12.096 1.958 0.678 0.733 1.000 0.571 CB 1.129 20 residues pruned to eliminate duplicates Z: 9 3.837 1.597 0.189 0.286 0.750 0.125 CB 1.212 Z: 14 8.667 1.879 0.344 0.491 0.923 0.538 CB 1.041 6 residues pruned to eliminate duplicates Z: 6 2.351 1.546 0.381 0.295 0.600 0.400 CB 1.033 Z: 7 2.120 1.281 0.227 0.398 0.667 0.333 CB 0.919 Z: 11 4.046 1.756 0.143 0.383 0.600 0.400 CB 1.203 3 residues pruned to eliminate duplicates Z: 6 2.527 1.566 -0.048 0.288 0.800 0.800 CB 1.203 Z: 10 5.933 1.710 0.334 0.495 0.667 0.556 CB 1.307 9 residues pruned to eliminate duplicates Z: 7 3.061 1.549 0.368 0.264 0.667 0.333 CB 1.159 Z: 6 4.020 1.460 0.069 0.545 0.800 0.600 CB 1.378 6 1.674 1.029 0.617 0.333 0.600 0.400 CA 0.900 ? Z: 6 3.818 1.441 0.190 0.428 0.800 0.600 CB 1.341 Z: 10 8.975 1.789 0.317 0.679 0.778 0.444 O 1.384 Z: 6 3.236 1.344 0.176 0.526 0.800 0.600 CB 1.115 Z: 8 2.844 1.956 -0.128 0.359 0.714 0.286 CB 1.028 8 residues pruned to eliminate duplicates Z: 9 6.746 1.687 0.238 0.568 0.875 0.750 O 1.222 9 residues pruned to eliminate duplicates Z: 8 2.741 1.354 0.684 0.342 0.571 0.286 N 0.944 Z: 8 4.187 1.609 0.461 0.343 0.571 0.286 O 1.397 Z: 12 5.817 1.610 0.709 0.794 0.727 0.727 CB 0.677 10 residues pruned to eliminate duplicates 6 1.514 1.280 0.488 0.298 0.600 0.400 CB 0.743 ? Z: 10 4.558 1.643 0.154 0.371 0.778 0.556 CB 1.182 5 residues pruned to eliminate duplicates Z: 7 3.134 1.272 0.538 0.405 0.667 0.667 CB 1.083 Z: 7 3.021 1.332 0.168 0.271 0.833 0.333 O 1.234 5 residues pruned to eliminate duplicates Z: 11 6.150 1.773 0.229 0.394 0.700 0.400 N 1.426 Z: 11 4.335 1.587 0.433 0.403 0.600 0.300 N 1.113 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.710 1.982 -0.171 0.400 0.833 0.500 CB 1.560 7 residues pruned to eliminate duplicates Z: 10 4.827 1.736 0.104 0.304 0.778 0.556 CB 1.343 10 residues pruned to eliminate duplicates Z: 9 6.174 1.742 0.219 0.434 0.750 0.750 CB 1.468 9 residues pruned to eliminate duplicates Z: 7 6.051 1.893 0.198 0.482 0.667 0.500 O 1.665 7 residues pruned to eliminate duplicates Z: 8 10.039 1.908 0.379 0.573 0.857 0.714 CB 1.567 8 residues pruned to eliminate duplicates Z: 8 8.933 1.914 0.021 0.500 1.000 0.857 O 1.728 8 residues pruned to eliminate duplicates Z: 6 2.362 1.532 0.202 0.290 0.600 0.400 CB 1.210 Z: 9 5.142 1.354 0.088 0.800 0.875 0.750 O 1.085 6 residues pruned to eliminate duplicates Z: 7 4.203 1.372 0.075 0.746 1.000 0.500 O 0.933 7 residues pruned to eliminate duplicates Z: 8 6.251 1.477 0.368 0.530 0.857 0.429 O 1.326 7 residues pruned to eliminate duplicates Z: 9 6.926 1.434 0.368 0.741 0.875 0.625 O 1.149 10 residues pruned to eliminate duplicates Z: 8 5.825 1.466 0.262 0.707 1.000 0.714 O 0.986 8 residues pruned to eliminate duplicates Z: 16 8.396 1.780 0.291 0.385 0.867 0.467 CB 1.230 10 residues pruned to eliminate duplicates Z: 10 11.767 2.017 0.089 0.675 1.000 0.778 O 1.520 16 residues pruned to eliminate duplicates Z: 10 15.375 1.916 0.633 0.794 0.889 0.778 CB 1.424 16 residues pruned to eliminate duplicates Z: 12 9.269 1.684 0.360 0.632 0.909 0.727 O 1.185 13 residues pruned to eliminate duplicates Z: 11 12.079 1.851 0.332 0.771 0.900 0.700 O 1.354 11 residues pruned to eliminate duplicates Z: 12 9.177 1.960 0.436 0.489 0.636 0.455 CB 1.562 12 residues pruned to eliminate duplicates Z: 13 11.797 1.927 0.466 0.452 0.833 0.583 O 1.519 13 residues pruned to eliminate duplicates Z: 12 9.624 1.869 0.425 0.563 0.909 0.636 CB 1.128 12 residues pruned to eliminate duplicates Z: 9 4.111 1.463 0.453 0.440 0.625 0.500 N 1.165 Z: 7 3.129 1.446 0.499 0.460 0.667 0.500 O 0.921 7 residues pruned to eliminate duplicates 7 1.555 1.679 0.355 0.097 0.333 0.333 O 1.401 ? Z: 7 2.806 1.615 0.432 0.361 0.500 0.500 N 1.151 7 residues pruned to eliminate duplicates Z: 7 3.144 1.595 0.676 0.338 0.500 0.500 N 1.145 7 residues pruned to eliminate duplicates Z: 8 5.292 1.574 0.517 0.483 0.714 0.429 N 1.193 7 residues pruned to eliminate duplicates Z: 9 9.296 1.514 0.402 0.836 0.875 0.750 N 1.324 7 residues pruned to eliminate duplicates Z: 16 12.914 1.683 0.470 0.817 0.867 0.733 CB 1.181 18 residues pruned to eliminate duplicates Z: 19 13.402 1.621 0.606 0.782 0.889 0.722 CB 1.065 16 residues pruned to eliminate duplicates Z: 14 10.068 1.718 0.346 0.772 0.923 0.615 CB 1.028 14 residues pruned to eliminate duplicates Z: 9 7.456 1.605 0.327 0.742 0.875 0.375 O 1.139 9 residues pruned to eliminate duplicates Z: 12 6.444 1.600 0.195 0.726 0.909 0.727 O 0.912 12 residues pruned to eliminate duplicates Z: 6 5.504 1.654 0.110 0.594 1.000 0.600 N 1.225 6 residues pruned to eliminate duplicates Z: 11 5.936 1.603 0.261 0.477 0.800 0.400 N 1.188 11 residues pruned to eliminate duplicates Z: 15 8.975 1.680 0.531 0.544 0.714 0.286 CB 1.251 15 residues pruned to eliminate duplicates Z: 8 2.200 1.518 0.460 0.198 0.571 0.429 N 0.940 8 residues pruned to eliminate duplicates Z: 15 6.776 1.768 0.203 0.382 0.714 0.214 CB 1.352 15 residues pruned to eliminate duplicates Z: 12 10.712 1.757 0.439 0.671 0.818 0.455 N 1.333 12 residues pruned to eliminate duplicates Z: 16 7.666 1.608 0.458 0.573 0.733 0.400 CB 1.073 15 residues pruned to eliminate duplicates Z: 7 9.366 1.550 0.895 0.840 1.000 0.167 CB 0.972 7 residues pruned to eliminate duplicates Z: 18 11.802 1.623 0.569 0.734 0.824 0.471 CB 1.107 19 residues pruned to eliminate duplicates Z: 13 14.061 1.678 0.627 0.802 0.917 0.750 CB 1.246 13 residues pruned to eliminate duplicates Z: 11 8.948 1.504 0.503 0.621 0.900 0.500 O 1.240 Z: 7 5.123 1.287 0.397 0.837 1.000 0.833 O 0.871 7 residues pruned to eliminate duplicates Z: 10 7.474 1.467 0.221 0.638 1.000 0.667 CB 1.221 10 residues pruned to eliminate duplicates Z: 7 9.050 1.658 0.611 0.880 1.000 0.833 CB 1.003 7 residues pruned to eliminate duplicates Z: 9 8.325 1.649 0.317 0.801 0.875 0.500 O 1.191 9 residues pruned to eliminate duplicates Z: 14 5.062 1.489 0.291 0.374 0.846 0.231 CB 0.988 Z: 9 10.564 1.601 0.788 0.856 0.875 0.875 CB 1.099 9 residues pruned to eliminate duplicates Z: 9 9.220 1.839 0.339 0.510 0.875 0.625 CB 1.498 Z: 10 8.182 1.714 0.317 0.562 0.889 0.778 CB 1.279 17 residues pruned to eliminate duplicates Z: 10 9.134 1.676 0.961 0.839 0.778 0.444 CB 0.889 8 residues pruned to eliminate duplicates Z: 8 8.378 1.661 0.829 0.733 0.714 0.571 CB 1.183 8 residues pruned to eliminate duplicates Z: 13 8.472 1.744 0.561 0.480 0.667 0.250 N 1.375 22 residues pruned to eliminate duplicates Z: 14 10.543 1.668 0.482 0.863 0.923 0.769 CB 0.940 15 residues pruned to eliminate duplicates Z: 11 7.580 1.683 0.647 0.554 0.700 0.500 CB 1.172 11 residues pruned to eliminate duplicates Z: 8 7.746 1.722 0.545 0.815 0.714 0.714 CB 1.172 8 residues pruned to eliminate duplicates Z: 17 13.522 1.733 0.550 0.703 0.875 0.625 CB 1.196 15 residues pruned to eliminate duplicates Z: 11 9.687 1.704 0.518 0.754 0.900 0.700 CB 1.050 11 residues pruned to eliminate duplicates Z: 14 9.660 1.774 0.650 0.614 0.692 0.385 CB 1.187 14 residues pruned to eliminate duplicates Z: 7 9.567 1.891 0.715 0.609 0.833 0.667 CB 1.303 7 residues pruned to eliminate duplicates Z: 12 5.626 1.838 0.389 0.412 0.545 0.273 CB 1.335 12 residues pruned to eliminate duplicates Z: 7 9.948 1.857 0.766 0.569 0.833 0.500 CB 1.391 7 residues pruned to eliminate duplicates Z: 10 7.905 1.766 0.698 0.631 0.889 0.667 CB 0.874 9 residues pruned to eliminate duplicates Z: 10 5.184 1.411 0.668 0.352 0.778 0.333 CB 1.107 13 residues pruned to eliminate duplicates Z: 6 3.613 1.660 0.231 0.237 0.800 0.400 CB 1.341 6 residues pruned to eliminate duplicates Z: 6 4.476 1.885 0.167 0.437 0.800 0.600 CB 1.215 8 residues pruned to eliminate duplicates Z: 10 17.004 1.913 0.535 0.759 1.000 0.778 CB 1.533 39 residues pruned to eliminate duplicates Z: 10 12.756 1.938 0.379 0.750 1.000 0.667 CB 1.274 10 residues pruned to eliminate duplicates Z: 12 13.549 1.901 0.337 0.575 1.000 0.455 CB 1.495 12 residues pruned to eliminate duplicates Z: 12 11.181 1.895 0.317 0.570 0.909 0.545 CB 1.389 13 residues pruned to eliminate duplicates Z: 8 13.225 1.866 0.336 0.855 1.000 0.857 O 1.479 8 residues pruned to eliminate duplicates Z: 10 10.527 1.980 0.179 0.574 0.889 0.667 CB 1.574 10 residues pruned to eliminate duplicates Z: 11 14.670 2.006 0.305 0.754 1.000 0.700 CB 1.412 9 residues pruned to eliminate duplicates Z: 13 15.097 1.776 0.439 0.787 0.917 0.750 CB 1.445 12 residues pruned to eliminate duplicates Z: 11 13.324 2.020 0.277 0.868 0.900 0.900 CB 1.327 11 residues pruned to eliminate duplicates Z: 15 9.449 1.808 0.201 0.595 0.857 0.500 CB 1.239 15 residues pruned to eliminate duplicates Z: 13 5.552 1.688 0.521 0.416 0.583 0.333 CB 1.168 18 residues pruned to eliminate duplicates Z: 13 10.741 1.750 0.380 0.762 0.750 0.583 CB 1.356 15 residues pruned to eliminate duplicates Z: 10 6.278 1.565 0.578 0.485 0.778 0.444 N 1.106 8 residues pruned to eliminate duplicates Z: 8 6.227 1.656 0.426 0.724 0.714 0.571 CB 1.140 8 residues pruned to eliminate duplicates Z: 9 6.230 1.825 0.406 0.549 0.625 0.625 CB 1.309 9 residues pruned to eliminate duplicates Z: 9 8.003 1.684 0.409 0.719 0.750 0.625 N 1.304 10 residues pruned to eliminate duplicates Z: 14 13.842 1.603 0.622 0.833 1.000 0.692 CB 1.107 8 residues pruned to eliminate duplicates Z: 13 10.388 1.628 0.445 0.818 0.917 0.583 O 1.055 13 residues pruned to eliminate duplicates Z: 13 10.547 1.707 0.287 0.728 0.917 0.750 CB 1.232 13 residues pruned to eliminate duplicates Z: 8 3.749 1.415 0.566 0.367 0.714 0.429 N 1.033 8 residues pruned to eliminate duplicates Z: 14 4.219 1.843 0.265 0.172 0.692 0.308 CB 1.079 14 residues pruned to eliminate duplicates Z: 14 6.604 1.860 0.362 0.258 0.769 0.385 CB 1.240 14 residues pruned to eliminate duplicates Z: 8 3.450 1.319 0.544 0.607 0.571 0.429 CB 1.013 Z: 6 3.058 1.293 0.448 0.741 0.600 0.400 CB 0.982 6 residues pruned to eliminate duplicates Z: 8 4.674 1.307 0.253 0.677 0.857 0.571 CB 1.070 8 residues pruned to eliminate duplicates Z: 6 7.609 1.833 0.194 0.785 1.000 0.800 CB 1.210 7 residues pruned to eliminate duplicates Z: 9 7.538 1.736 0.251 0.593 0.875 0.625 CB 1.284 9 residues pruned to eliminate duplicates Z: 9 8.458 1.752 0.461 0.552 0.875 0.625 CB 1.269 7 residues pruned to eliminate duplicates Z: 9 6.233 1.601 -0.058 0.845 1.000 0.500 CB 1.087 9 residues pruned to eliminate duplicates Z: 7 5.907 1.793 -0.142 0.821 0.833 0.833 CB 1.423 7 residues pruned to eliminate duplicates Z: 13 8.183 1.661 0.276 0.491 0.833 0.417 CB 1.349 9 residues pruned to eliminate duplicates Z: 10 10.486 1.696 0.471 0.707 0.889 0.444 CB 1.305 10 residues pruned to eliminate duplicates Z: 10 2.459 1.237 0.421 0.224 0.778 0.222 N 0.828 10 residues pruned to eliminate duplicates 6 0.858 1.721 0.211 0.160 0.400 0.200 CB 0.697 ? Z: 6 7.950 2.090 0.364 0.393 0.800 0.600 CB 1.748 6 residues pruned to eliminate duplicates Z: 6 7.172 1.496 0.785 0.471 1.000 0.400 C 1.237 6 residues pruned to eliminate duplicates Z: 7 8.253 1.805 0.248 0.791 0.833 0.667 CB 1.391 Z: 8 8.463 1.766 0.151 0.812 0.857 0.857 CB 1.399 8 residues pruned to eliminate duplicates Z: 8 8.961 1.678 0.346 0.757 1.000 0.857 CB 1.193 20 residues pruned to eliminate duplicates Z: 8 10.536 1.778 0.464 0.816 1.000 1.000 CB 1.163 7 residues pruned to eliminate duplicates Z: 9 14.161 1.821 0.517 0.774 1.000 0.625 N 1.423 8 residues pruned to eliminate duplicates Z: 8 10.600 1.701 0.428 0.806 1.000 1.000 CB 1.263 8 residues pruned to eliminate duplicates Z: 21 13.089 1.790 0.446 0.480 0.800 0.700 CB 1.443 10 residues pruned to eliminate duplicates Z: 9 10.552 1.674 0.519 0.824 1.000 0.750 CB 1.108 9 residues pruned to eliminate duplicates Z: 10 5.631 1.845 0.131 0.351 0.778 0.333 CB 1.360 10 residues pruned to eliminate duplicates Z: 19 11.466 1.917 0.351 0.402 0.833 0.500 N 1.389 19 residues pruned to eliminate duplicates 186 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 8 D: 7 E: 9 F: 10 G: 19 H: 13 I: 17 J: 7 K: 13 L: 15 M: 11 N: 8 O: 13 P: 21 CC for partial structure against native data = 19.98 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.299, Contrast = 0.522, Connect. = 0.667 for dens.mod. cycle 1 = 0.299, Contrast = 0.595, Connect. = 0.689 for dens.mod. cycle 2 = 0.299, Contrast = 0.644, Connect. = 0.716 for dens.mod. cycle 3 = 0.299, Contrast = 0.640, Connect. = 0.720 for dens.mod. cycle 4 = 0.299, Contrast = 0.637, Connect. = 0.724 for dens.mod. cycle 5 = 0.299, Contrast = 0.634, Connect. = 0.727 for dens.mod. cycle 6 = 0.299, Contrast = 0.633, Connect. = 0.730 for dens.mod. cycle 7 = 0.299, Contrast = 0.629, Connect. = 0.732 for dens.mod. cycle 8 = 0.299, Contrast = 0.627, Connect. = 0.733 for dens.mod. cycle 9 = 0.299, Contrast = 0.625, Connect. = 0.734 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1018 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 310 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.090 1.927 0.142 0.306 0.800 0.400 CB 1.605 B: 10 13.386 1.832 0.426 0.815 1.000 0.667 O 1.299 C: 14 13.393 1.761 0.379 0.808 0.923 0.846 O 1.267 10 residues pruned to eliminate duplicates D: 8 11.572 1.969 0.692 0.899 1.000 1.000 CB 0.938 E: 8 10.193 1.813 0.444 0.798 0.857 0.714 O 1.322 F: 8 8.732 1.801 0.253 0.868 1.000 0.714 O 1.069 8 residues pruned to eliminate duplicates G: 8 7.292 1.679 0.446 0.644 0.857 0.714 CB 1.158 8 residues pruned to eliminate duplicates H: 9 5.545 1.671 0.261 0.764 0.750 0.625 O 0.981 9 residues pruned to eliminate duplicates I: 9 7.844 1.946 0.433 0.671 0.875 0.750 CB 0.971 9 residues pruned to eliminate duplicates J: 6 3.940 1.769 0.046 0.756 0.800 0.600 CB 0.948 K: 8 4.122 1.827 0.209 0.248 0.714 0.429 CB 1.321 6 residues pruned to eliminate duplicates L: 7 4.436 1.592 0.096 0.499 0.833 0.667 CB 1.248 M: 6 8.522 1.936 0.228 0.698 0.800 0.800 CB 1.674 N: 7 5.449 2.080 0.157 0.408 0.833 0.500 CB 1.221 O: 7 4.016 1.850 0.341 0.565 0.833 0.500 CB 0.744 7 residues pruned to eliminate duplicates P: 9 3.729 1.872 0.085 0.228 0.750 0.000 CB 1.189 Q: 9 4.291 1.697 0.397 0.193 0.750 0.250 CB 1.231 R: 9 3.641 1.764 0.446 0.180 0.625 0.375 CB 1.187 7 residues pruned to eliminate duplicates S: 8 6.827 1.728 0.231 0.473 0.857 0.429 CB 1.455 T: 9 4.168 1.830 0.039 0.233 0.750 0.500 CB 1.410 U: 6 3.397 1.716 -0.156 0.480 0.800 0.600 N 1.338 V: 8 5.641 1.594 0.093 0.683 1.000 0.571 CB 1.034 W: 8 8.108 1.696 0.496 0.491 0.857 0.571 N 1.422 7 1.532 1.750 -0.192 0.265 0.667 0.500 CB 0.867 ? X: 7 7.791 1.615 0.233 0.885 1.000 0.833 CB 1.153 Y: 8 6.701 1.722 0.371 0.731 0.857 0.429 CB 1.016 Z: 8 7.328 1.590 0.453 0.753 0.857 0.571 O 1.117 Z: 7 7.751 1.882 0.502 0.502 0.833 0.833 CB 1.341 Z: 11 9.869 1.601 0.476 0.810 0.800 0.600 O 1.260 8 residues pruned to eliminate duplicates Z: 6 6.170 1.592 0.846 0.580 0.800 0.600 CB 1.087 Z: 6 5.168 1.538 0.263 0.636 1.000 0.800 CB 1.048 Z: 10 8.466 1.781 0.553 0.474 0.889 0.556 N 1.178 6 0.918 1.444 0.127 0.294 0.400 0.400 N 0.794 ? Z: 10 6.250 1.672 0.035 0.460 0.889 0.556 N 1.412 6 1.982 1.537 -0.043 0.550 0.600 0.200 CB 0.956 ? Z: 9 3.243 1.527 0.297 0.144 0.750 0.250 O 1.198 Z: 6 5.060 1.710 0.172 0.823 0.800 0.800 O 1.067 5 residues pruned to eliminate duplicates Z: 12 3.934 1.558 0.285 0.762 0.818 0.636 CB 0.574 Z: 6 7.748 1.854 0.062 0.640 1.000 0.800 CB 1.544 Z: 9 3.597 1.643 0.233 0.211 0.750 0.250 CB 1.177 Z: 7 8.646 1.706 0.561 0.588 0.833 0.500 N 1.462 Z: 12 9.397 1.560 0.626 0.651 0.818 0.545 CB 1.186 Z: 7 6.432 1.684 0.072 0.704 1.000 0.667 CB 1.208 9 residues pruned to eliminate duplicates Z: 6 3.148 1.395 0.423 0.300 0.800 0.800 N 1.109 Z: 6 4.550 1.502 0.334 0.576 1.000 0.600 CB 0.944 6 residues pruned to eliminate duplicates Z: 6 3.294 1.516 0.674 0.413 0.600 0.400 N 1.060 6 1.779 1.439 0.534 0.179 0.600 0.200 CB 0.885 ? Z: 8 7.763 1.736 0.136 0.578 0.857 0.571 O 1.610 Z: 6 4.379 1.419 0.164 0.493 1.000 0.600 N 1.194 Z: 6 4.947 1.276 0.689 0.720 0.800 0.600 N 1.052 Z: 12 9.982 1.813 0.511 0.550 0.818 0.545 CB 1.280 12 residues pruned to eliminate duplicates Z: 7 2.933 1.480 0.315 0.303 0.667 0.500 CB 1.150 Z: 9 2.068 1.301 0.202 0.163 0.625 0.375 N 1.128 Z: 7 2.791 1.449 0.614 0.389 0.667 0.500 O 0.823 Z: 7 7.134 1.783 0.171 0.540 0.833 0.667 O 1.609 7 residues pruned to eliminate duplicates Z: 7 8.057 1.875 0.241 0.851 0.833 0.667 O 1.256 7 residues pruned to eliminate duplicates Z: 8 3.127 1.467 0.270 0.238 0.714 0.429 CB 1.205 Z: 10 6.395 1.774 0.499 0.416 0.667 0.222 CB 1.312 10 residues pruned to eliminate duplicates 6 1.251 1.586 -0.363 0.305 0.800 0.600 CB 0.859 ? Z: 8 4.801 1.505 0.223 0.545 0.857 0.571 CB 1.100 Z: 8 4.519 1.742 0.230 0.307 0.714 0.143 N 1.383 6 1.336 1.536 -0.137 0.253 0.600 0.400 CB 0.997 ? Z: 9 4.536 1.647 0.244 0.255 0.875 0.625 CB 1.186 Z: 8 7.944 1.893 0.488 0.320 0.857 0.286 CB 1.517 Z: 12 4.268 1.803 0.092 0.295 0.636 0.455 CB 1.292 Z: 8 2.567 1.545 0.277 0.225 0.571 0.286 N 1.186 Z: 8 4.040 1.692 0.245 0.336 0.714 0.571 CB 1.215 Z: 11 10.087 1.703 0.734 0.785 0.800 0.500 CB 1.051 Z: 7 2.554 1.349 0.057 0.224 0.833 0.500 N 1.213 Z: 7 6.558 1.695 0.336 0.830 0.833 0.667 CB 1.067 Z: 8 4.356 1.263 0.463 0.319 1.000 0.429 O 1.087 Z: 6 4.062 1.451 0.538 0.554 0.800 0.800 CB 0.965 Z: 9 2.875 1.261 0.225 0.225 0.875 0.500 O 1.037 Z: 7 4.119 1.666 0.163 0.416 0.833 0.333 CB 1.137 Z: 7 3.247 1.321 0.535 0.524 1.000 0.667 CB 0.639 Z: 8 2.394 1.229 0.591 0.270 0.714 0.286 CB 0.841 Z: 8 2.747 1.290 0.323 0.259 0.714 0.429 CB 1.122 Z: 8 3.069 1.502 0.346 0.248 0.857 0.714 CB 0.895 Z: 7 2.596 1.373 0.384 0.423 0.833 0.667 CB 0.725 8 1.806 1.410 0.477 0.225 0.571 0.286 N 0.791 ? Z: 6 4.603 1.621 0.207 0.390 0.800 0.600 N 1.477 5 residues pruned to eliminate duplicates Z: 9 3.785 1.285 0.188 0.483 0.875 0.375 CB 1.019 6 1.569 1.342 -0.127 0.480 0.600 0.600 CB 1.018 ? Z: 9 5.256 1.488 0.829 0.369 0.750 0.250 N 1.048 Z: 8 2.186 1.175 0.210 0.548 0.857 0.286 CB 0.647 Z: 11 3.950 1.456 0.337 0.177 0.800 0.200 CB 1.185 Z: 10 8.137 1.733 0.182 0.654 0.889 0.667 CB 1.291 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.844 1.301 0.910 0.502 1.000 0.400 CA 1.049 Z: 9 10.569 1.780 0.547 0.800 1.000 0.625 CB 1.044 Z: 9 8.450 1.710 0.817 0.594 0.750 0.500 CB 1.172 8 residues pruned to eliminate duplicates Z: 9 11.625 1.779 0.713 0.733 1.000 0.625 CB 1.094 9 residues pruned to eliminate duplicates Z: 7 12.325 1.911 0.566 0.824 1.000 0.833 CB 1.270 7 residues pruned to eliminate duplicates Z: 8 8.072 1.854 0.701 0.557 0.714 0.571 CB 1.281 8 residues pruned to eliminate duplicates Z: 8 7.988 1.853 0.779 0.656 0.714 0.571 CB 1.109 8 residues pruned to eliminate duplicates 6 1.925 1.206 0.293 0.277 0.800 0.600 CB 0.888 ? Z: 7 2.365 1.361 0.532 0.083 0.667 0.500 N 1.191 Z: 9 5.552 1.512 0.023 0.748 0.875 0.500 O 1.162 Z: 7 4.229 1.607 0.020 0.689 0.833 0.500 O 1.064 7 residues pruned to eliminate duplicates Z: 6 5.460 1.710 -0.038 0.579 1.000 0.600 CB 1.375 6 residues pruned to eliminate duplicates Z: 8 5.635 1.649 -0.056 0.790 0.857 0.286 O 1.237 9 residues pruned to eliminate duplicates Z: 8 4.902 1.586 0.135 0.751 0.714 0.429 O 1.152 8 residues pruned to eliminate duplicates Z: 6 9.229 1.626 0.684 0.491 1.000 0.600 O 1.520 9 residues pruned to eliminate duplicates Z: 8 3.317 1.434 0.447 0.347 0.714 0.429 CB 0.998 7 residues pruned to eliminate duplicates Z: 7 7.044 1.624 0.635 0.423 0.833 0.833 CB 1.409 7 residues pruned to eliminate duplicates Z: 7 2.797 1.694 0.223 0.244 0.667 0.667 CB 1.111 7 residues pruned to eliminate duplicates Z: 6 3.756 1.787 0.394 0.261 0.600 0.600 N 1.477 6 residues pruned to eliminate duplicates Z: 7 2.693 1.655 0.395 0.305 0.500 0.500 N 1.184 7 residues pruned to eliminate duplicates Z: 13 11.244 1.820 0.351 0.618 0.750 0.417 O 1.574 21 residues pruned to eliminate duplicates Z: 18 10.720 1.642 0.317 0.785 0.882 0.529 O 1.060 13 residues pruned to eliminate duplicates Z: 14 11.768 1.642 0.689 0.706 0.769 0.462 O 1.269 14 residues pruned to eliminate duplicates Z: 9 6.703 1.806 0.023 0.528 0.875 0.375 O 1.427 9 residues pruned to eliminate duplicates Z: 11 9.123 1.747 0.276 0.629 0.800 0.500 O 1.434 11 residues pruned to eliminate duplicates Z: 12 10.571 1.813 0.321 0.587 0.818 0.273 N 1.496 12 residues pruned to eliminate duplicates Z: 8 7.930 1.607 0.840 0.701 0.857 0.571 CB 0.985 8 residues pruned to eliminate duplicates Z: 12 6.332 1.719 0.522 0.315 0.636 0.455 O 1.407 12 residues pruned to eliminate duplicates Z: 9 4.295 1.672 0.436 0.523 0.625 0.250 CB 0.989 9 residues pruned to eliminate duplicates Z: 14 8.023 1.703 0.289 0.536 0.769 0.385 CB 1.272 14 residues pruned to eliminate duplicates Z: 11 5.781 1.693 0.544 0.556 0.700 0.100 N 0.946 12 residues pruned to eliminate duplicates Z: 13 10.587 1.586 0.447 0.733 0.917 0.583 N 1.178 13 residues pruned to eliminate duplicates Z: 12 5.785 1.449 0.436 0.573 0.909 0.455 CB 0.859 8 residues pruned to eliminate duplicates Z: 7 5.158 1.618 0.375 0.623 0.833 0.333 CB 1.012 9 residues pruned to eliminate duplicates Z: 7 4.123 1.679 0.304 0.666 0.667 0.500 CB 0.989 7 residues pruned to eliminate duplicates Z: 6 3.828 1.698 0.238 0.733 1.000 0.000 CB 0.661 6 residues pruned to eliminate duplicates Z: 12 6.957 1.550 0.357 0.793 0.909 0.545 CB 0.849 11 residues pruned to eliminate duplicates Z: 12 6.903 1.503 0.556 0.680 0.818 0.636 O 0.922 8 residues pruned to eliminate duplicates Z: 13 6.139 1.411 0.190 0.819 0.833 0.750 CB 0.960 13 residues pruned to eliminate duplicates Z: 9 7.668 1.553 0.204 0.835 0.875 0.750 O 1.241 10 residues pruned to eliminate duplicates Z: 12 9.229 1.557 0.318 0.811 0.909 0.818 CB 1.138 11 residues pruned to eliminate duplicates Z: 12 7.136 1.490 0.237 0.740 1.000 0.545 CB 0.941 12 residues pruned to eliminate duplicates Z: 7 10.235 1.737 0.630 0.813 1.000 1.000 CB 1.124 7 residues pruned to eliminate duplicates Z: 10 6.477 1.610 0.761 0.684 0.889 0.667 CB 0.724 10 residues pruned to eliminate duplicates Z: 12 5.130 1.490 0.494 0.758 0.545 0.455 CB 1.012 12 residues pruned to eliminate duplicates Z: 13 5.353 1.599 0.334 0.278 0.750 0.333 CB 1.242 12 residues pruned to eliminate duplicates Z: 10 9.099 1.790 0.396 0.591 0.889 0.667 CB 1.251 9 residues pruned to eliminate duplicates Z: 13 10.178 1.646 0.383 0.715 1.000 0.667 CB 1.062 13 residues pruned to eliminate duplicates Z: 12 12.712 1.650 0.712 0.864 1.000 0.182 CB 0.994 9 residues pruned to eliminate duplicates Z: 8 5.080 1.594 0.165 0.662 0.714 0.286 O 1.246 8 residues pruned to eliminate duplicates Z: 13 7.029 1.729 0.536 0.419 0.667 0.417 CB 1.247 13 residues pruned to eliminate duplicates Z: 17 7.437 1.643 0.369 0.568 0.750 0.625 CB 1.032 17 residues pruned to eliminate duplicates Z: 11 6.495 1.572 0.463 0.516 0.700 0.400 CB 1.256 11 residues pruned to eliminate duplicates Z: 9 4.302 1.414 0.675 0.450 0.625 0.375 N 1.082 Z: 8 9.704 1.817 0.488 0.751 0.857 0.714 CB 1.265 17 residues pruned to eliminate duplicates Z: 15 8.978 1.765 0.473 0.556 0.714 0.357 CB 1.224 15 residues pruned to eliminate duplicates Z: 13 9.106 1.763 0.374 0.701 0.750 0.417 CB 1.205 13 residues pruned to eliminate duplicates Z: 10 9.224 1.782 0.448 0.615 0.889 0.444 CB 1.202 10 residues pruned to eliminate duplicates Z: 8 6.530 1.696 0.474 0.388 0.857 0.143 N 1.297 8 residues pruned to eliminate duplicates Z: 17 10.765 1.593 0.700 0.700 0.812 0.500 CB 1.019 17 residues pruned to eliminate duplicates Z: 7 7.750 1.796 0.553 0.670 0.833 0.500 CB 1.163 16 residues pruned to eliminate duplicates Z: 6 4.792 1.478 0.777 0.361 0.800 0.400 N 1.184 Z: 6 2.651 1.677 0.319 0.260 0.600 0.600 CB 1.176 Z: 11 10.960 1.953 0.259 0.707 0.900 0.800 CB 1.298 14 residues pruned to eliminate duplicates Z: 11 15.051 1.861 0.397 0.880 1.000 1.000 O 1.326 11 residues pruned to eliminate duplicates Z: 11 13.347 1.806 0.447 0.845 0.900 0.700 O 1.334 11 residues pruned to eliminate duplicates Z: 14 13.511 1.843 0.395 0.744 0.846 0.615 CB 1.384 10 residues pruned to eliminate duplicates Z: 8 10.939 2.028 0.310 0.816 0.857 0.714 CB 1.380 8 residues pruned to eliminate duplicates Z: 14 13.753 1.910 0.479 0.669 0.846 0.692 CB 1.365 14 residues pruned to eliminate duplicates Z: 12 15.062 2.031 0.360 0.573 0.909 0.273 CB 1.685 12 residues pruned to eliminate duplicates Z: 11 11.400 2.027 0.225 0.717 0.900 0.700 CB 1.325 11 residues pruned to eliminate duplicates Z: 13 6.560 1.822 0.557 0.163 0.750 0.250 CB 1.342 13 residues pruned to eliminate duplicates Z: 8 2.794 1.562 0.606 0.295 0.429 0.286 CB 1.235 8 residues pruned to eliminate duplicates Z: 11 4.846 1.772 0.516 0.276 0.500 0.200 CB 1.470 11 residues pruned to eliminate duplicates Z: 9 4.027 1.746 0.192 0.501 0.625 0.500 CB 1.094 8 residues pruned to eliminate duplicates Z: 16 10.405 1.604 0.530 0.782 0.800 0.600 CB 1.068 8 residues pruned to eliminate duplicates Z: 7 8.273 1.848 0.245 0.848 0.833 0.667 CB 1.307 7 residues pruned to eliminate duplicates Z: 15 8.483 1.770 0.328 0.608 0.714 0.571 CB 1.218 15 residues pruned to eliminate duplicates Z: 8 5.993 1.847 0.220 0.468 0.714 0.429 N 1.454 8 residues pruned to eliminate duplicates Z: 13 8.494 1.595 0.428 0.561 0.833 0.667 N 1.217 13 residues pruned to eliminate duplicates Z: 13 11.432 1.670 0.285 0.754 0.917 0.583 N 1.338 16 residues pruned to eliminate duplicates Z: 14 16.937 1.779 0.487 0.887 1.000 0.846 CB 1.279 12 residues pruned to eliminate duplicates Z: 14 14.101 1.774 0.273 0.893 1.000 0.846 CB 1.243 14 residues pruned to eliminate duplicates Z: 12 10.078 1.848 0.234 0.523 0.909 0.455 N 1.433 12 residues pruned to eliminate duplicates Z: 11 7.880 1.655 0.354 0.489 0.800 0.400 CB 1.406 11 residues pruned to eliminate duplicates Z: 12 7.699 1.848 0.240 0.462 0.727 0.364 CB 1.449 12 residues pruned to eliminate duplicates Z: 6 3.103 1.871 0.115 0.298 0.800 0.000 CB 1.042 Z: 10 3.546 1.407 0.572 0.351 0.667 0.222 CB 0.942 6 residues pruned to eliminate duplicates Z: 7 3.499 1.399 0.165 0.478 0.833 0.500 CB 1.075 Z: 9 3.671 1.253 0.347 0.576 0.750 0.500 N 0.953 8 residues pruned to eliminate duplicates Z: 6 3.321 1.317 0.475 0.478 0.800 0.400 N 0.977 6 residues pruned to eliminate duplicates Z: 7 4.821 1.302 0.451 0.671 0.833 0.500 N 1.068 6 residues pruned to eliminate duplicates Z: 6 3.530 1.631 0.147 0.704 0.800 0.800 CB 0.876 Z: 9 2.877 1.485 -0.106 0.669 0.750 0.375 CB 0.874 7 residues pruned to eliminate duplicates Z: 10 4.011 1.509 -0.106 0.721 0.778 0.667 CB 1.043 8 residues pruned to eliminate duplicates Z: 10 5.518 1.533 0.095 0.709 0.889 0.556 CB 1.019 10 residues pruned to eliminate duplicates Z: 7 5.053 1.486 0.320 0.573 0.833 0.500 N 1.176 7 residues pruned to eliminate duplicates 7 1.703 1.823 -0.229 0.164 0.667 0.333 N 1.117 ? Z: 6 3.430 2.007 0.275 0.223 0.600 0.600 N 1.382 Z: 11 8.426 1.795 -0.020 0.704 1.000 0.900 CB 1.258 13 residues pruned to eliminate duplicates Z: 9 11.486 1.738 0.263 0.882 1.000 0.750 CB 1.339 11 residues pruned to eliminate duplicates Z: 9 9.487 1.687 0.234 0.781 1.000 0.750 CB 1.258 9 residues pruned to eliminate duplicates Z: 9 6.450 1.717 0.309 0.612 1.000 0.625 N 0.912 9 residues pruned to eliminate duplicates Z: 19 11.589 1.916 0.284 0.422 0.778 0.500 CB 1.548 17 residues pruned to eliminate duplicates Z: 8 8.450 1.738 0.208 0.740 1.000 0.571 CB 1.228 8 residues pruned to eliminate duplicates Z: 14 12.641 1.889 0.253 0.562 1.000 0.538 CB 1.394 17 residues pruned to eliminate duplicates Z: 12 11.587 1.696 0.318 0.830 1.000 0.818 CB 1.175 10 residues pruned to eliminate duplicates Z: 12 8.296 1.559 0.097 0.868 1.000 0.727 CB 1.069 12 residues pruned to eliminate duplicates Z: 22 10.998 1.895 0.259 0.452 0.810 0.619 CB 1.306 19 residues pruned to eliminate duplicates Z: 7 6.409 1.394 0.447 0.628 1.000 0.500 CB 1.150 7 residues pruned to eliminate duplicates Z: 8 3.417 2.016 0.150 0.142 0.571 0.429 CB 1.518 8 residues pruned to eliminate duplicates Z: 18 11.320 1.907 0.350 0.374 0.765 0.353 N 1.595 18 residues pruned to eliminate duplicates Z: 14 8.483 1.793 0.417 0.406 0.692 0.385 N 1.475 12 residues pruned to eliminate duplicates 169 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 9 D: 10 E: 8 F: 20 G: 14 H: 16 I: 6 J: 15 K: 15 L: 9 M: 10 N: 23 CC for partial structure against native data = 17.02 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.299, Contrast = 0.505, Connect. = 0.657 for dens.mod. cycle 1 = 0.299, Contrast = 0.589, Connect. = 0.685 for dens.mod. cycle 2 = 0.299, Contrast = 0.637, Connect. = 0.714 for dens.mod. cycle 3 = 0.299, Contrast = 0.635, Connect. = 0.720 for dens.mod. cycle 4 = 0.299, Contrast = 0.634, Connect. = 0.725 for dens.mod. cycle 5 = 0.299, Contrast = 0.632, Connect. = 0.727 for dens.mod. cycle 6 = 0.299, Contrast = 0.629, Connect. = 0.729 for dens.mod. cycle 7 = 0.299, Contrast = 0.627, Connect. = 0.731 for dens.mod. cycle 8 = 0.299, Contrast = 0.624, Connect. = 0.732 for dens.mod. cycle 9 = 0.299, Contrast = 0.622, Connect. = 0.733 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1022 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 300 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.111 1.631 0.560 0.734 0.857 0.714 CB 0.858 B: 16 9.090 1.940 0.139 0.390 0.800 0.533 N 1.491 C: 10 5.963 1.740 0.599 0.621 0.667 0.444 CB 0.956 11 residues pruned to eliminate duplicates D: 6 4.835 1.856 0.454 0.291 0.800 0.200 N 1.266 E: 13 9.719 1.764 0.635 0.711 0.750 0.583 CB 1.071 F: 17 10.901 1.920 0.361 0.344 0.812 0.188 N 1.520 G: 11 7.763 1.650 0.411 0.351 0.900 0.400 N 1.377 6 1.441 1.237 0.452 0.289 0.800 0.200 CB 0.568 ? H: 16 9.817 1.922 0.243 0.429 0.867 0.267 N 1.318 16 residues pruned to eliminate duplicates I: 8 4.049 1.667 0.157 0.655 0.714 0.429 CB 0.962 9 residues pruned to eliminate duplicates J: 8 8.217 1.778 0.274 0.810 0.857 0.857 CB 1.221 K: 8 6.233 1.808 0.222 0.725 0.857 0.286 CB 1.015 10 residues pruned to eliminate duplicates L: 7 6.119 1.892 -0.103 0.653 1.000 0.500 CB 1.276 M: 6 3.702 1.849 -0.354 0.658 1.000 0.400 O 1.198 N: 13 9.993 1.778 0.059 0.791 0.917 0.750 CB 1.295 9 residues pruned to eliminate duplicates O: 8 8.830 1.589 0.671 0.729 1.000 0.571 CB 1.023 P: 10 5.327 1.591 0.629 0.356 0.778 0.667 CB 1.030 Q: 6 4.141 1.503 0.155 0.629 1.000 0.600 CB 0.945 R: 7 3.249 1.756 -0.325 0.522 1.000 0.500 CB 1.095 S: 6 3.509 1.656 0.242 0.422 0.600 0.400 CA 1.379 T: 6 9.750 1.996 0.546 0.584 1.000 0.400 CB 1.304 U: 7 3.492 1.677 0.415 0.496 0.667 0.500 N 0.904 V: 10 4.301 1.647 0.067 0.303 0.778 0.333 O 1.307 9 residues pruned to eliminate duplicates 6 1.940 1.511 0.369 0.352 0.600 0.400 O 0.820 ? W: 9 8.429 1.549 0.736 0.555 1.000 0.750 CB 1.050 X: 8 5.856 1.742 0.705 0.307 0.714 0.571 N 1.293 Y: 6 2.246 1.199 1.070 0.459 0.800 0.600 N 0.527 6 1.360 1.569 -0.105 0.100 0.600 0.200 CB 1.203 ? Z: 10 8.002 1.665 0.468 0.607 0.778 0.556 O 1.267 15 residues pruned to eliminate duplicates Z: 6 6.155 1.809 0.249 0.486 0.800 0.600 O 1.544 Z: 7 8.095 1.825 0.686 0.876 0.833 0.833 CB 0.937 7 residues pruned to eliminate duplicates Z: 6 2.501 1.407 0.519 0.280 0.600 0.600 N 1.118 Z: 6 2.166 1.246 0.644 0.262 0.800 0.400 O 0.775 Z: 14 10.596 1.853 0.290 0.472 0.923 0.308 N 1.369 15 residues pruned to eliminate duplicates Z: 9 5.217 1.637 0.356 0.487 0.875 0.375 CB 0.962 Z: 11 4.220 1.627 0.398 0.305 0.800 0.600 N 0.912 Z: 8 5.706 1.644 0.389 0.717 0.714 0.429 O 1.086 Z: 9 5.014 1.669 0.179 0.621 0.750 0.500 N 1.071 6 1.852 1.200 0.216 0.507 0.800 0.400 CB 0.705 ? 6 1.249 1.426 -0.084 0.261 0.600 0.400 CB 0.937 ? Z: 6 3.644 1.310 0.249 0.403 1.000 0.600 CB 1.103 Z: 15 11.154 1.725 0.543 0.394 0.857 0.429 N 1.462 21 residues pruned to eliminate duplicates Z: 6 7.017 1.726 0.494 0.535 0.800 0.600 CB 1.469 Z: 7 6.782 1.562 0.490 0.805 0.833 0.333 N 1.094 Z: 6 7.683 1.743 0.609 0.807 1.000 1.000 CB 0.938 Z: 9 5.975 1.873 0.374 0.416 0.625 0.375 CB 1.434 Z: 8 4.519 1.482 0.287 0.413 0.857 0.571 O 1.144 Z: 13 13.607 1.531 0.675 0.771 0.917 0.583 O 1.314 8 residues pruned to eliminate duplicates Z: 6 4.733 1.597 0.464 0.462 0.800 0.400 CB 1.177 Z: 9 4.497 1.793 0.689 0.278 0.500 0.375 N 1.350 Z: 11 5.594 1.631 0.168 0.471 0.800 0.500 CB 1.195 Z: 16 5.479 1.590 0.323 0.387 0.733 0.467 CB 1.033 16 residues pruned to eliminate duplicates Z: 9 3.167 1.424 0.053 0.421 0.625 0.375 CB 1.297 Z: 7 5.273 1.981 0.315 0.508 0.667 0.167 N 1.230 4 residues pruned to eliminate duplicates Z: 7 4.992 2.025 0.516 0.713 0.667 0.500 CB 0.821 7 residues pruned to eliminate duplicates Z: 6 5.648 1.539 0.633 0.465 0.800 0.600 N 1.301 Z: 6 4.513 1.452 0.442 0.418 1.000 0.800 N 1.050 Z: 7 4.898 1.805 -0.133 0.516 0.833 0.667 CB 1.509 7 residues pruned to eliminate duplicates Z: 6 2.338 1.217 0.606 0.507 0.800 0.400 C 0.664 Z: 6 2.753 1.615 0.587 0.454 0.400 0.200 CB 1.260 Z: 8 3.863 1.444 0.199 0.309 0.857 0.286 CB 1.216 Z: 10 4.857 1.617 0.098 0.491 0.667 0.333 CB 1.380 10 residues pruned to eliminate duplicates Z: 7 3.898 1.406 0.416 0.476 0.833 0.500 CB 0.983 Z: 8 2.968 1.167 0.556 0.485 0.857 0.286 N 0.732 Z: 8 3.067 1.664 0.136 0.374 0.571 0.429 CB 1.228 8 residues pruned to eliminate duplicates Z: 6 2.725 1.455 0.052 0.332 0.800 0.600 N 1.196 Z: 6 2.750 1.411 0.375 0.175 1.000 0.200 C 0.939 Z: 8 3.143 1.472 -0.084 0.668 0.857 0.571 CB 0.880 Z: 6 4.629 1.431 0.810 0.319 0.800 0.400 CB 1.220 6 1.269 1.259 0.789 0.277 0.600 0.400 N 0.540 ? Z: 6 3.173 1.140 0.539 0.720 0.800 0.600 N 0.829 Z: 8 2.659 1.125 0.387 0.514 0.714 0.429 N 0.890 Z: 8 3.896 1.352 0.276 0.314 1.000 0.571 CB 1.050 Z: 11 5.349 1.609 0.701 0.177 0.600 0.200 N 1.522 Z: 7 2.970 1.338 0.113 0.495 0.833 0.500 N 0.982 Z: 6 2.549 1.273 0.329 0.400 0.800 0.400 CB 0.936 Z: 6 2.770 1.075 0.715 0.570 0.800 0.800 CB 0.785 Z: 8 2.523 1.572 0.201 0.227 0.857 0.714 CB 0.811 Using tripeptides from previous cycle as seeds Z: 7 6.828 1.832 0.007 0.537 1.000 0.167 CB 1.457 7 residues pruned to eliminate duplicates Z: 9 5.081 1.495 0.306 0.592 0.750 0.500 CB 1.123 Z: 7 5.289 1.479 0.414 0.709 0.833 0.500 CB 1.025 7 residues pruned to eliminate duplicates Z: 8 3.773 1.461 0.563 0.683 0.714 0.571 CB 0.739 8 residues pruned to eliminate duplicates Z: 7 7.489 1.637 0.530 0.561 0.833 0.333 N 1.381 7 residues pruned to eliminate duplicates Z: 11 6.259 1.735 0.535 0.469 0.800 0.500 CB 0.960 8 residues pruned to eliminate duplicates Z: 10 9.187 1.715 0.881 0.690 0.889 0.667 CB 0.897 16 residues pruned to eliminate duplicates Z: 6 10.981 1.951 0.872 0.875 1.000 0.800 CB 0.978 6 residues pruned to eliminate duplicates Z: 7 5.925 1.946 0.644 0.618 0.833 0.167 CB 0.812 7 residues pruned to eliminate duplicates Z: 6 7.083 2.019 0.751 0.533 0.600 0.400 N 1.446 8 residues pruned to eliminate duplicates Z: 7 10.940 1.905 0.927 0.793 1.000 0.667 CB 0.941 7 residues pruned to eliminate duplicates Z: 7 6.788 2.007 0.881 0.669 0.500 0.333 CB 1.255 7 residues pruned to eliminate duplicates Z: 7 9.101 2.048 0.808 0.664 0.667 0.500 CB 1.293 7 residues pruned to eliminate duplicates Z: 8 6.573 1.579 0.066 0.841 1.000 1.000 O 1.100 Z: 7 4.015 1.651 -0.075 0.768 0.833 0.500 O 1.016 7 residues pruned to eliminate duplicates Z: 11 4.948 1.654 0.278 0.430 0.600 0.500 O 1.327 17 residues pruned to eliminate duplicates Z: 7 3.496 1.671 0.000 0.584 0.667 0.667 O 1.182 7 residues pruned to eliminate duplicates Z: 6 4.249 1.489 0.502 0.271 1.000 0.600 O 1.102 Z: 8 4.520 1.608 -0.148 0.715 0.857 0.429 CB 1.198 12 residues pruned to eliminate duplicates Z: 8 8.805 1.662 0.734 0.764 0.714 0.571 O 1.279 Z: 9 7.657 1.596 0.416 0.728 0.875 0.250 O 1.115 7 residues pruned to eliminate duplicates Z: 15 8.381 1.367 0.491 0.744 0.929 0.643 CB 0.951 12 residues pruned to eliminate duplicates Z: 8 8.945 1.663 0.378 0.724 1.000 0.714 CB 1.205 7 residues pruned to eliminate duplicates Z: 9 7.333 1.531 0.811 0.742 0.625 0.625 O 1.204 9 residues pruned to eliminate duplicates Z: 13 10.340 1.613 0.341 0.623 0.917 0.500 CB 1.339 11 residues pruned to eliminate duplicates Z: 7 5.571 1.739 0.101 0.754 0.833 0.667 O 1.136 7 residues pruned to eliminate duplicates Z: 9 6.435 1.599 0.793 0.477 0.750 0.625 O 1.082 7 residues pruned to eliminate duplicates Z: 12 8.608 1.625 0.500 0.775 0.818 0.727 CB 1.020 13 residues pruned to eliminate duplicates Z: 11 8.001 1.583 0.409 0.776 0.900 0.800 CB 0.988 11 residues pruned to eliminate duplicates Z: 7 2.938 1.609 0.095 0.462 0.667 0.333 CB 1.061 Z: 8 6.162 1.606 0.404 0.677 0.857 0.714 O 1.024 10 residues pruned to eliminate duplicates Z: 7 5.890 1.638 0.458 0.591 0.833 0.500 CB 1.107 7 residues pruned to eliminate duplicates Z: 6 3.113 1.665 -0.021 0.378 0.800 0.400 CB 1.217 4 residues pruned to eliminate duplicates Z: 7 8.848 1.682 0.461 0.852 1.000 0.667 CB 1.088 7 residues pruned to eliminate duplicates 7 0.853 1.141 0.366 0.316 0.667 0.500 CB 0.411 ? Z: 7 4.348 1.556 -0.055 0.609 1.000 0.500 N 1.089 Z: 13 9.015 1.469 0.328 0.838 1.000 0.750 CB 0.997 7 residues pruned to eliminate duplicates Z: 9 10.720 1.589 0.533 0.879 0.875 0.750 O 1.289 11 residues pruned to eliminate duplicates Z: 12 10.344 1.464 0.628 0.863 1.000 0.818 CB 0.960 12 residues pruned to eliminate duplicates Z: 10 6.226 1.719 0.471 0.485 0.667 0.444 N 1.250 10 residues pruned to eliminate duplicates Z: 15 5.473 1.690 0.238 0.420 0.571 0.357 CB 1.329 15 residues pruned to eliminate duplicates Z: 9 8.429 1.612 0.422 0.807 0.875 0.625 CB 1.137 7 residues pruned to eliminate duplicates Z: 6 7.469 1.645 0.379 0.767 1.000 0.800 CB 1.163 6 residues pruned to eliminate duplicates Z: 8 8.422 1.727 0.368 0.723 0.857 0.714 CB 1.286 7 residues pruned to eliminate duplicates Z: 9 9.663 1.778 0.354 0.654 1.000 0.875 CB 1.230 8 residues pruned to eliminate duplicates Z: 8 10.288 1.693 0.598 0.879 0.714 0.286 CB 1.459 Z: 7 6.003 1.695 0.413 0.703 0.833 0.500 O 1.021 7 residues pruned to eliminate duplicates Z: 14 8.790 1.659 0.531 0.412 0.769 0.308 CB 1.370 19 residues pruned to eliminate duplicates Z: 10 6.089 1.690 0.365 0.750 0.556 0.333 N 1.267 10 residues pruned to eliminate duplicates Z: 9 6.805 1.753 0.468 0.564 0.625 0.375 CB 1.406 Z: 12 12.248 1.639 0.914 0.866 0.818 0.364 N 1.054 23 residues pruned to eliminate duplicates Z: 14 10.009 1.693 0.482 0.758 0.846 0.538 CB 1.040 11 residues pruned to eliminate duplicates Z: 10 9.347 1.592 0.711 0.801 0.889 0.556 CB 0.989 10 residues pruned to eliminate duplicates Z: 11 7.373 1.725 0.226 0.427 0.900 0.300 N 1.322 10 residues pruned to eliminate duplicates Z: 14 11.011 1.566 0.771 0.816 0.769 0.308 N 1.088 14 residues pruned to eliminate duplicates Z: 12 3.112 1.694 0.137 0.185 0.727 0.273 CB 0.978 6 1.969 1.337 0.477 0.139 0.600 0.200 CA 1.162 ? Z: 11 8.870 1.532 0.375 0.725 0.900 0.700 O 1.208 11 residues pruned to eliminate duplicates Z: 15 11.363 1.735 0.545 0.697 0.643 0.357 CB 1.472 15 residues pruned to eliminate duplicates Z: 9 14.158 1.979 0.646 0.459 1.000 0.375 O 1.602 9 residues pruned to eliminate duplicates Z: 12 16.204 1.953 0.531 0.776 0.818 0.545 N 1.564 16 residues pruned to eliminate duplicates Z: 12 13.576 1.914 0.351 0.687 0.909 0.636 O 1.466 12 residues pruned to eliminate duplicates Z: 10 10.147 2.027 0.140 0.614 0.889 0.889 CB 1.479 10 residues pruned to eliminate duplicates Z: 13 13.159 1.945 0.280 0.661 0.833 0.667 CB 1.577 13 residues pruned to eliminate duplicates Z: 12 8.938 1.927 0.332 0.499 0.727 0.273 O 1.445 12 residues pruned to eliminate duplicates Z: 14 9.689 1.822 0.391 0.505 0.846 0.385 O 1.247 12 residues pruned to eliminate duplicates Z: 15 11.926 1.782 0.406 0.685 0.857 0.500 CB 1.252 15 residues pruned to eliminate duplicates Z: 17 13.532 1.728 0.498 0.736 0.875 0.562 CB 1.208 17 residues pruned to eliminate duplicates Z: 14 12.705 1.823 0.488 0.717 0.846 0.462 CB 1.262 14 residues pruned to eliminate duplicates Z: 12 5.489 1.822 0.244 0.344 0.636 0.364 CB 1.359 12 residues pruned to eliminate duplicates Z: 11 8.047 1.744 0.268 0.528 0.800 0.500 CB 1.398 9 residues pruned to eliminate duplicates Z: 14 11.965 1.750 0.555 0.687 0.846 0.615 CB 1.214 15 residues pruned to eliminate duplicates Z: 9 7.546 1.689 0.201 0.778 0.875 0.500 CB 1.176 8 residues pruned to eliminate duplicates Z: 15 10.529 1.696 0.105 0.856 1.000 0.786 O 1.108 15 residues pruned to eliminate duplicates Z: 14 8.042 1.722 0.315 0.528 0.769 0.615 O 1.246 14 residues pruned to eliminate duplicates Z: 16 8.762 1.612 0.205 0.639 0.867 0.600 O 1.179 16 residues pruned to eliminate duplicates Z: 15 10.770 1.592 0.416 0.717 0.857 0.643 O 1.223 15 residues pruned to eliminate duplicates Z: 10 7.580 1.732 0.305 0.709 0.778 0.667 O 1.189 10 residues pruned to eliminate duplicates Z: 17 10.518 1.674 0.357 0.416 0.938 0.500 CB 1.347 17 residues pruned to eliminate duplicates Z: 25 11.962 1.796 0.264 0.503 0.792 0.542 CB 1.355 32 residues pruned to eliminate duplicates Z: 9 9.918 1.748 0.248 0.764 1.000 0.500 CB 1.272 9 residues pruned to eliminate duplicates Z: 7 5.414 1.837 0.028 0.560 0.833 0.500 CB 1.325 7 residues pruned to eliminate duplicates Z: 6 3.381 1.494 0.461 0.486 0.600 0.400 CB 1.170 Z: 9 5.735 1.247 0.601 0.775 0.750 0.375 N 1.062 5 residues pruned to eliminate duplicates Z: 10 5.022 1.190 0.904 0.646 0.667 0.556 N 0.967 10 residues pruned to eliminate duplicates Z: 8 3.203 1.209 0.377 0.503 0.714 0.286 CB 1.015 8 residues pruned to eliminate duplicates Z: 15 7.896 1.809 0.415 0.438 0.786 0.214 CB 1.118 Z: 10 4.358 1.605 0.097 0.775 1.000 0.889 CB 0.647 8 residues pruned to eliminate duplicates Z: 8 4.033 1.412 0.230 0.706 0.714 0.571 N 1.019 8 residues pruned to eliminate duplicates Z: 6 3.871 1.648 0.258 0.276 0.800 0.200 CB 1.345 Z: 7 7.974 1.695 0.260 0.749 0.833 0.667 N 1.464 11 residues pruned to eliminate duplicates Z: 11 9.273 1.908 0.043 0.696 1.000 0.900 CB 1.232 11 residues pruned to eliminate duplicates Z: 16 10.514 2.003 0.123 0.504 0.800 0.600 CB 1.503 13 residues pruned to eliminate duplicates Z: 10 13.186 1.780 0.622 0.817 0.889 0.778 CB 1.300 10 residues pruned to eliminate duplicates Z: 8 7.289 1.923 0.072 0.505 0.857 0.714 CB 1.551 8 residues pruned to eliminate duplicates Z: 9 7.067 1.886 0.336 0.558 0.875 0.625 N 1.071 9 residues pruned to eliminate duplicates Z: 9 9.904 1.970 0.283 0.606 0.875 0.250 CB 1.432 9 residues pruned to eliminate duplicates Z: 13 10.697 1.953 0.398 0.561 0.750 0.333 CB 1.420 13 residues pruned to eliminate duplicates Z: 13 8.672 2.030 0.004 0.549 0.833 0.667 CB 1.406 13 residues pruned to eliminate duplicates Z: 11 7.788 1.780 0.282 0.583 0.800 0.600 CB 1.245 11 residues pruned to eliminate duplicates Z: 19 11.391 1.981 0.253 0.468 0.833 0.556 CB 1.342 19 residues pruned to eliminate duplicates Z: 14 7.265 1.928 0.399 0.372 0.615 0.385 CB 1.392 14 residues pruned to eliminate duplicates Z: 15 13.748 1.994 0.360 0.526 0.857 0.429 N 1.541 15 residues pruned to eliminate duplicates Z: 16 11.530 1.954 0.371 0.517 0.733 0.400 CB 1.489 16 residues pruned to eliminate duplicates Z: 15 8.138 2.074 0.184 0.425 0.571 0.357 CB 1.677 15 residues pruned to eliminate duplicates Z: 12 10.491 2.069 0.401 0.398 0.727 0.182 N 1.671 191 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 13 D: 6 E: 6 F: 6 G: 8 H: 9 I: 10 J: 24 K: 16 L: 16 M: 10 N: 11 O: 26 P: 18 CC for partial structure against native data = 18.77 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.299, Contrast = 0.512, Connect. = 0.664 for dens.mod. cycle 1 = 0.299, Contrast = 0.584, Connect. = 0.683 for dens.mod. cycle 2 = 0.299, Contrast = 0.637, Connect. = 0.713 for dens.mod. cycle 3 = 0.299, Contrast = 0.634, Connect. = 0.719 for dens.mod. cycle 4 = 0.299, Contrast = 0.634, Connect. = 0.724 for dens.mod. cycle 5 = 0.299, Contrast = 0.632, Connect. = 0.727 for dens.mod. cycle 6 = 0.299, Contrast = 0.629, Connect. = 0.730 for dens.mod. cycle 7 = 0.299, Contrast = 0.627, Connect. = 0.731 for dens.mod. cycle 8 = 0.299, Contrast = 0.625, Connect. = 0.733 for dens.mod. cycle 9 = 0.299, Contrast = 0.622, Connect. = 0.733 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1004 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 320 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 3.011 1.603 0.267 0.241 0.714 0.429 O 1.059 B: 6 2.623 1.813 0.169 0.422 0.600 0.400 CB 1.001 C: 10 8.449 1.763 0.403 0.634 0.889 0.444 CB 1.130 D: 8 6.531 1.682 0.284 0.743 0.857 0.571 CB 1.072 7 residues pruned to eliminate duplicates E: 11 7.929 1.632 0.223 0.682 1.000 0.600 CB 1.063 F: 9 5.015 1.683 0.216 0.740 0.875 0.750 CB 0.798 8 residues pruned to eliminate duplicates G: 6 9.065 1.862 0.285 0.557 1.000 0.600 O 1.603 7 1.760 1.767 0.039 0.214 0.500 0.333 CB 1.096 ? H: 13 5.882 1.691 0.292 0.444 0.833 0.500 CB 0.987 I: 7 3.206 1.403 0.666 0.378 0.833 0.333 CB 0.765 J: 6 4.886 1.801 0.022 0.624 0.800 0.600 CB 1.321 K: 8 6.755 1.513 0.416 0.774 0.857 0.857 CB 1.091 7 residues pruned to eliminate duplicates L: 6 3.336 1.636 0.119 0.744 0.800 0.400 CB 0.820 M: 6 5.283 1.639 0.302 0.718 0.800 0.800 CB 1.136 N: 8 3.164 1.915 0.646 0.200 0.429 0.429 O 1.265 O: 17 6.570 1.660 0.128 0.420 0.812 0.312 CB 1.174 P: 6 2.598 1.660 0.056 0.511 0.800 0.600 CB 0.819 Q: 19 10.310 1.859 0.284 0.379 0.722 0.667 O 1.604 7 residues pruned to eliminate duplicates 8 1.770 1.561 -0.033 0.183 0.571 0.286 CB 1.135 ? R: 10 4.863 1.734 0.240 0.810 1.000 0.778 CB 0.576 10 residues pruned to eliminate duplicates S: 7 8.442 1.783 0.273 0.672 1.000 0.833 CB 1.296 T: 7 4.397 1.800 0.459 0.378 0.667 0.667 CB 1.167 7 residues pruned to eliminate duplicates U: 7 3.771 1.853 -0.098 0.409 0.667 0.333 CB 1.519 V: 6 4.312 1.494 0.073 0.529 1.000 0.600 CB 1.169 W: 6 5.751 1.616 0.795 0.768 0.800 0.800 CB 0.874 X: 8 4.730 1.724 0.212 0.620 0.714 0.571 CB 1.070 Y: 6 8.043 1.508 0.497 0.750 1.000 0.800 N 1.274 Z: 7 5.061 1.589 0.139 0.496 1.000 0.833 N 1.145 Z: 10 3.354 1.503 0.165 0.297 0.778 0.556 N 1.030 Z: 7 5.383 1.073 1.178 0.738 1.000 0.667 CB 0.759 6 1.328 1.482 0.172 0.277 0.600 0.200 CB 0.733 ? Z: 6 3.968 1.733 0.256 0.290 0.800 0.400 CB 1.289 Z: 7 6.663 1.334 0.978 0.570 0.833 0.500 N 1.156 Z: 6 2.391 1.215 0.314 0.462 0.800 0.600 CB 0.871 Z: 9 7.109 1.745 0.397 0.410 0.750 0.250 N 1.510 Z: 16 5.902 1.677 0.128 0.376 0.733 0.333 CB 1.254 8 residues pruned to eliminate duplicates Z: 11 8.538 1.574 0.485 0.816 1.000 0.700 CB 0.878 10 residues pruned to eliminate duplicates Z: 6 3.197 1.537 0.111 0.458 1.000 0.600 CB 0.874 Z: 8 4.912 1.822 0.269 0.379 0.571 0.571 N 1.599 Z: 7 3.547 1.409 0.455 0.290 0.833 0.667 O 1.073 Z: 13 8.934 1.908 0.186 0.508 0.750 0.417 CB 1.508 13 residues pruned to eliminate duplicates Z: 8 8.207 1.451 0.438 0.712 1.000 0.714 CB 1.227 Z: 11 4.550 1.676 0.439 0.199 0.700 0.400 N 1.220 Z: 9 3.049 1.466 0.084 0.556 1.000 0.750 CB 0.642 Z: 11 4.070 1.530 0.185 0.250 0.800 0.100 CB 1.183 11 residues pruned to eliminate duplicates Z: 8 6.348 1.550 0.611 0.770 0.714 0.571 N 1.059 Z: 9 5.038 1.705 0.131 0.607 0.875 0.500 CB 0.953 Z: 10 4.118 1.715 0.191 0.455 0.556 0.333 N 1.266 9 residues pruned to eliminate duplicates Z: 6 7.434 1.855 0.349 0.579 1.000 0.600 CB 1.231 Z: 12 2.232 1.342 -0.150 0.305 0.727 0.364 CB 1.008 Z: 6 3.852 1.406 0.620 0.457 0.800 0.800 O 0.988 Z: 7 3.158 1.565 0.242 0.246 0.667 0.667 O 1.333 Z: 6 2.720 1.578 0.311 0.282 0.800 0.800 N 0.940 Z: 7 2.319 1.464 0.303 0.381 0.500 0.500 O 1.127 Z: 6 4.475 1.369 0.489 0.686 0.800 0.600 N 1.034 Z: 8 3.135 1.574 0.173 0.332 0.571 0.429 N 1.350 Z: 6 3.190 1.545 -0.091 0.306 1.000 0.600 CB 1.259 Z: 6 5.697 1.645 0.242 0.503 1.000 0.600 CB 1.244 Z: 15 6.758 1.794 0.417 0.347 0.571 0.286 CB 1.467 13 residues pruned to eliminate duplicates Z: 6 2.573 1.443 0.658 0.258 0.800 0.200 CB 0.794 Z: 15 4.013 1.530 0.447 0.199 0.571 0.429 N 1.214 Z: 10 4.750 1.656 0.384 0.193 0.667 0.444 O 1.495 6 1.819 1.374 0.251 0.272 0.600 0.400 CB 1.022 ? Z: 8 6.970 1.831 0.215 0.747 0.857 0.714 CB 1.108 10 residues pruned to eliminate duplicates 7 1.788 1.456 -0.076 0.113 0.833 0.167 CB 1.061 ? Z: 15 5.560 1.686 0.310 0.376 0.714 0.286 CB 1.075 15 residues pruned to eliminate duplicates Z: 7 4.700 1.832 -0.066 0.589 0.833 0.333 CB 1.235 6 residues pruned to eliminate duplicates Z: 6 2.429 1.554 0.317 0.269 0.600 0.400 CB 1.150 Z: 6 2.378 1.392 0.431 0.100 0.800 0.400 CB 1.112 Z: 10 5.312 1.289 0.723 0.648 0.889 0.444 CB 0.781 10 residues pruned to eliminate duplicates Z: 8 2.259 1.497 0.461 0.154 0.571 0.286 N 1.045 8 residues pruned to eliminate duplicates Z: 8 3.327 1.476 0.433 0.257 0.857 0.429 N 0.917 Z: 7 5.275 1.726 0.846 0.435 0.667 0.333 CB 1.084 Using tripeptides from previous cycle as seeds Z: 6 2.906 1.703 0.299 0.432 0.600 0.600 CB 1.050 4 residues pruned to eliminate duplicates Z: 8 6.578 1.748 0.159 0.680 0.714 0.429 N 1.457 Z: 9 11.699 1.707 0.353 0.787 1.000 0.625 N 1.391 8 residues pruned to eliminate duplicates Z: 7 9.978 1.681 0.414 0.768 1.000 0.667 CB 1.352 7 residues pruned to eliminate duplicates Z: 11 5.646 1.659 0.171 0.439 0.800 0.600 N 1.224 11 residues pruned to eliminate duplicates Z: 10 6.090 1.730 0.560 0.444 0.556 0.333 O 1.435 10 residues pruned to eliminate duplicates Z: 13 6.619 1.631 0.394 0.342 0.750 0.167 N 1.331 8 residues pruned to eliminate duplicates Z: 9 8.144 1.472 0.465 0.726 0.875 0.625 CB 1.245 9 residues pruned to eliminate duplicates Z: 9 7.638 1.414 0.593 0.822 0.875 0.625 CB 1.036 9 residues pruned to eliminate duplicates Z: 7 5.935 1.460 0.567 0.702 0.833 0.500 O 1.057 7 residues pruned to eliminate duplicates Z: 12 4.569 1.536 0.560 0.223 0.636 0.455 CB 1.250 Z: 8 5.221 1.633 0.023 0.579 0.857 0.429 CB 1.277 Z: 7 2.998 1.429 0.175 0.360 0.667 0.500 O 1.271 Z: 7 4.957 1.411 0.588 0.759 0.833 0.833 CB 0.861 Z: 9 3.302 1.261 0.778 0.728 0.875 0.750 CB 0.484 7 residues pruned to eliminate duplicates Z: 6 3.813 1.448 0.297 0.641 0.800 0.600 CB 0.995 Z: 9 7.328 1.627 0.150 0.769 0.875 0.625 CB 1.247 5 residues pruned to eliminate duplicates Z: 9 9.607 1.637 0.199 0.816 1.000 0.750 O 1.315 9 residues pruned to eliminate duplicates Z: 9 10.484 1.666 0.262 0.840 1.000 0.625 CB 1.316 9 residues pruned to eliminate duplicates Z: 8 5.057 1.614 -0.085 0.877 0.857 0.714 O 1.096 8 residues pruned to eliminate duplicates Z: 7 2.289 1.610 0.513 0.083 0.667 0.000 CB 0.987 Z: 7 3.782 1.176 0.525 0.765 0.667 0.333 O 1.021 Z: 8 6.157 1.188 0.784 0.825 0.857 0.714 O 0.967 7 residues pruned to eliminate duplicates Z: 15 9.715 1.524 0.591 0.646 0.857 0.214 CB 1.091 4 residues pruned to eliminate duplicates Z: 11 8.898 1.614 0.261 0.809 0.900 0.700 CB 1.173 11 residues pruned to eliminate duplicates Z: 6 3.450 1.812 0.274 0.433 0.600 0.600 O 1.194 Z: 13 11.443 1.574 0.342 0.851 0.917 0.917 N 1.262 23 residues pruned to eliminate duplicates Z: 7 7.036 1.652 0.582 0.828 0.833 0.833 O 0.994 7 residues pruned to eliminate duplicates Z: 11 7.374 1.640 0.427 0.499 0.800 0.500 N 1.246 11 residues pruned to eliminate duplicates Z: 13 9.122 1.794 0.427 0.505 0.750 0.667 CB 1.365 13 residues pruned to eliminate duplicates Z: 9 5.864 1.739 0.727 0.417 0.750 0.500 N 1.004 9 residues pruned to eliminate duplicates Z: 10 11.290 1.750 0.322 0.724 1.000 0.889 O 1.329 10 residues pruned to eliminate duplicates Z: 8 7.451 1.674 0.470 0.842 0.714 0.429 N 1.194 8 residues pruned to eliminate duplicates Z: 8 4.982 1.630 0.828 0.282 0.714 0.571 O 1.132 Z: 13 9.193 1.633 0.295 0.725 0.917 0.417 CB 1.117 9 residues pruned to eliminate duplicates Z: 22 15.342 1.545 0.571 0.804 0.857 0.619 CB 1.234 29 residues pruned to eliminate duplicates Z: 6 3.195 1.604 0.328 0.558 0.800 0.600 CB 0.792 6 residues pruned to eliminate duplicates Z: 7 6.642 1.565 0.661 0.688 0.833 0.500 CB 1.054 7 residues pruned to eliminate duplicates Z: 9 6.011 1.901 0.427 0.566 0.625 0.250 CB 1.176 Z: 6 6.951 1.530 0.759 0.798 1.000 0.600 O 0.890 6 residues pruned to eliminate duplicates Z: 12 9.948 1.809 0.357 0.555 0.818 0.000 N 1.415 5 residues pruned to eliminate duplicates Z: 10 7.509 1.697 0.463 0.836 0.556 0.222 O 1.359 10 residues pruned to eliminate duplicates Z: 7 7.455 1.645 0.893 0.659 0.667 0.000 CB 1.265 7 residues pruned to eliminate duplicates Z: 9 4.783 1.951 0.710 0.568 0.375 0.250 N 1.266 Z: 13 8.465 1.513 0.704 0.860 0.833 0.417 CB 0.836 17 residues pruned to eliminate duplicates Z: 7 14.561 1.899 0.654 0.820 1.000 0.667 CB 1.435 7 residues pruned to eliminate duplicates Z: 6 6.462 1.769 0.697 0.860 1.000 1.000 CB 0.708 6 residues pruned to eliminate duplicates Z: 11 7.549 1.708 0.618 0.477 0.800 0.300 CB 1.105 6 residues pruned to eliminate duplicates Z: 6 9.033 1.694 0.464 0.716 1.000 0.600 CB 1.339 6 residues pruned to eliminate duplicates Z: 10 5.305 1.886 0.405 0.424 0.667 0.333 N 1.084 12 residues pruned to eliminate duplicates Z: 8 7.980 1.666 0.632 0.550 0.857 0.429 CB 1.232 8 residues pruned to eliminate duplicates Z: 10 7.142 1.884 0.341 0.461 0.667 0.222 CB 1.471 10 residues pruned to eliminate duplicates Z: 7 10.070 1.925 0.292 0.610 1.000 0.500 CB 1.490 13 residues pruned to eliminate duplicates Z: 9 10.705 1.837 0.363 0.839 0.875 0.625 O 1.290 17 residues pruned to eliminate duplicates Z: 8 14.558 1.846 0.509 0.871 1.000 0.857 O 1.441 10 residues pruned to eliminate duplicates Z: 9 13.708 1.830 0.785 0.780 0.875 0.625 O 1.324 9 residues pruned to eliminate duplicates Z: 10 8.788 1.740 0.465 0.577 0.889 0.778 N 1.201 8 residues pruned to eliminate duplicates Z: 12 9.651 1.679 0.345 0.764 0.909 0.727 CB 1.121 12 residues pruned to eliminate duplicates Z: 15 8.964 1.669 0.499 0.598 0.857 0.500 CB 1.017 15 residues pruned to eliminate duplicates Z: 18 7.264 1.692 0.500 0.421 0.706 0.353 CB 1.068 13 residues pruned to eliminate duplicates Z: 12 5.412 1.682 0.556 0.701 0.636 0.455 CB 0.816 11 residues pruned to eliminate duplicates Z: 14 8.980 1.651 0.533 0.783 0.923 0.615 CB 0.831 14 residues pruned to eliminate duplicates Z: 9 3.773 1.847 0.426 0.255 0.625 0.375 CB 1.073 9 residues pruned to eliminate duplicates Z: 10 4.172 1.784 0.584 0.301 0.556 0.111 CB 1.106 Z: 6 3.011 1.557 0.332 0.547 0.600 0.400 N 1.034 Z: 6 4.381 1.188 1.016 0.615 0.800 0.400 CB 0.917 Z: 6 5.475 1.336 0.972 0.672 0.800 0.400 CB 0.992 5 residues pruned to eliminate duplicates Z: 10 3.834 1.600 -0.017 0.749 0.889 0.556 CB 0.732 Z: 7 5.234 1.636 0.500 0.566 0.833 0.500 CB 0.980 6 residues pruned to eliminate duplicates Z: 6 5.969 1.715 0.217 0.746 1.000 0.400 CB 1.027 Z: 12 8.227 1.568 0.243 0.761 0.909 0.636 CB 1.110 26 residues pruned to eliminate duplicates Z: 13 9.235 1.401 0.558 0.753 0.917 0.583 CB 1.063 14 residues pruned to eliminate duplicates Z: 8 6.234 1.675 0.550 0.550 0.714 0.429 O 1.211 8 residues pruned to eliminate duplicates Z: 11 3.994 1.725 0.223 0.300 0.600 0.300 N 1.247 11 residues pruned to eliminate duplicates Z: 10 4.012 1.681 0.137 0.463 0.778 0.444 CB 0.934 10 residues pruned to eliminate duplicates Z: 11 6.414 1.758 -0.015 0.454 0.900 0.300 N 1.364 8 residues pruned to eliminate duplicates Z: 9 6.471 1.601 0.400 0.579 0.875 0.750 N 1.081 9 residues pruned to eliminate duplicates Z: 7 7.713 1.834 0.506 0.542 0.833 0.333 N 1.313 7 residues pruned to eliminate duplicates Z: 11 9.321 1.928 -0.015 0.627 0.900 0.500 O 1.530 11 residues pruned to eliminate duplicates Z: 12 12.384 2.030 0.137 0.539 0.909 0.727 N 1.712 12 residues pruned to eliminate duplicates Z: 9 7.646 1.894 0.352 0.472 0.750 0.625 N 1.449 9 residues pruned to eliminate duplicates Z: 15 9.338 1.949 0.295 0.575 0.786 0.643 CB 1.170 15 residues pruned to eliminate duplicates Z: 14 12.641 1.991 0.228 0.581 0.923 0.538 CB 1.437 16 residues pruned to eliminate duplicates Z: 9 10.609 1.789 0.547 0.728 0.875 0.625 CB 1.262 9 residues pruned to eliminate duplicates Z: 12 12.559 2.017 0.413 0.611 0.909 0.636 CB 1.316 19 residues pruned to eliminate duplicates Z: 10 8.784 1.629 0.363 0.601 1.000 0.667 CB 1.198 7 residues pruned to eliminate duplicates 6 1.434 1.631 0.101 0.176 0.400 0.400 CA 1.321 ? Z: 11 6.472 1.767 0.220 0.524 0.800 0.400 O 1.159 Z: 7 7.682 1.845 0.031 0.827 1.000 0.833 CB 1.242 18 residues pruned to eliminate duplicates Z: 13 12.041 1.872 0.376 0.505 0.833 0.500 O 1.611 16 residues pruned to eliminate duplicates Z: 6 6.496 1.731 0.244 0.686 1.000 0.400 O 1.138 6 residues pruned to eliminate duplicates Z: 8 7.391 1.852 0.249 0.743 0.857 0.714 CB 1.134 8 residues pruned to eliminate duplicates Z: 13 5.179 1.602 0.135 0.308 0.750 0.250 CB 1.357 Z: 11 9.866 1.529 0.492 0.877 0.900 0.700 CB 1.104 12 residues pruned to eliminate duplicates Z: 11 8.389 1.597 0.153 0.842 1.000 0.800 CB 1.074 11 residues pruned to eliminate duplicates Z: 11 10.081 1.717 0.123 0.766 1.000 0.700 CB 1.305 20 residues pruned to eliminate duplicates Z: 11 8.716 1.546 0.349 0.854 1.000 0.800 CB 0.976 11 residues pruned to eliminate duplicates Z: 8 7.194 1.812 0.090 0.602 0.857 0.571 CB 1.458 11 residues pruned to eliminate duplicates Z: 8 6.759 1.697 0.088 0.860 1.000 0.714 CB 1.017 8 residues pruned to eliminate duplicates Z: 8 4.624 1.688 -0.031 0.771 0.857 0.857 CB 0.981 8 residues pruned to eliminate duplicates Z: 7 2.254 1.785 -0.087 0.466 0.500 0.333 CB 1.171 5 residues pruned to eliminate duplicates Z: 7 4.365 1.778 -0.049 0.796 0.667 0.667 CB 1.220 7 residues pruned to eliminate duplicates Z: 11 8.768 1.684 0.528 0.493 0.900 0.600 CB 1.206 9 residues pruned to eliminate duplicates 170 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 14 D: 7 E: 8 F: 9 G: 26 H: 16 I: 17 J: 7 K: 8 L: 16 M: 12 N: 16 CC for partial structure against native data = 17.80 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.299, Contrast = 0.503, Connect. = 0.655 for dens.mod. cycle 1 = 0.299, Contrast = 0.579, Connect. = 0.681 for dens.mod. cycle 2 = 0.299, Contrast = 0.628, Connect. = 0.714 for dens.mod. cycle 3 = 0.299, Contrast = 0.627, Connect. = 0.718 for dens.mod. cycle 4 = 0.299, Contrast = 0.626, Connect. = 0.723 for dens.mod. cycle 5 = 0.299, Contrast = 0.625, Connect. = 0.726 for dens.mod. cycle 6 = 0.299, Contrast = 0.622, Connect. = 0.729 for dens.mod. cycle 7 = 0.299, Contrast = 0.620, Connect. = 0.731 for dens.mod. cycle 8 = 0.299, Contrast = 0.618, Connect. = 0.733 for dens.mod. cycle 9 = 0.299, Contrast = 0.616, Connect. = 0.733 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 992 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 303 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 7.714 1.845 0.241 0.636 0.750 0.625 CB 1.397 B: 13 9.837 1.745 0.410 0.549 0.833 0.417 N 1.320 C: 8 3.053 1.461 0.770 0.324 0.429 0.286 C 1.264 D: 6 6.350 1.926 0.616 0.436 0.800 0.600 CB 1.218 E: 7 8.813 1.784 0.164 0.861 1.000 0.667 N 1.274 F: 6 10.851 1.971 0.330 0.799 1.000 0.800 CB 1.425 G: 7 8.671 1.830 0.503 0.708 0.833 0.500 CB 1.278 H: 6 3.382 1.535 0.182 0.396 0.800 0.400 CB 1.164 I: 7 9.765 1.780 0.276 0.748 1.000 0.667 CB 1.407 7 residues pruned to eliminate duplicates J: 7 4.272 1.617 0.345 0.297 0.833 0.333 CB 1.207 K: 6 5.289 1.783 0.332 0.707 0.800 0.400 CB 1.031 L: 9 4.095 1.750 0.144 0.329 0.750 0.500 CB 1.163 M: 8 3.505 1.533 0.330 0.226 0.714 0.429 CB 1.253 N: 7 4.415 1.353 0.785 0.479 0.667 0.667 O 1.144 O: 6 4.963 1.926 0.664 0.519 0.600 0.600 CB 1.132 P: 9 3.975 1.677 0.673 0.310 0.625 0.500 CB 0.990 Q: 6 6.483 1.755 0.196 0.823 1.000 1.000 CB 1.045 R: 11 2.107 1.448 0.596 0.115 0.600 0.200 CB 0.782 6 1.721 1.358 0.418 0.305 0.600 0.400 CB 0.827 ? S: 7 7.172 1.547 0.424 0.796 1.000 0.833 CB 1.026 T: 14 9.091 1.815 0.278 0.487 0.846 0.308 N 1.301 12 residues pruned to eliminate duplicates U: 8 3.834 1.627 0.390 0.286 0.714 0.429 CB 1.142 V: 9 4.517 1.768 0.089 0.379 0.750 0.375 CB 1.258 W: 7 4.769 1.728 0.563 0.526 0.667 0.667 CB 1.054 6 residues pruned to eliminate duplicates X: 8 5.086 1.750 0.255 0.825 0.857 0.714 CB 0.770 3 residues pruned to eliminate duplicates Y: 8 6.332 1.655 -0.038 0.800 0.857 0.714 CB 1.350 Z: 12 3.202 1.699 0.189 0.252 0.636 0.182 CB 0.999 Z: 6 6.267 1.557 0.527 0.697 0.800 0.600 O 1.231 Z: 11 9.914 1.808 0.526 0.600 0.700 0.400 N 1.476 11 residues pruned to eliminate duplicates Z: 6 4.220 1.514 0.064 0.495 1.000 0.600 CB 1.178 Z: 7 4.236 1.656 0.455 0.734 0.667 0.500 CB 0.872 Z: 11 9.654 1.570 0.222 0.884 1.000 0.700 CB 1.149 6 1.957 1.387 0.326 0.451 0.600 0.400 CB 0.834 ? Z: 8 4.446 1.587 0.381 0.572 0.857 0.429 CB 0.834 7 1.798 1.541 0.005 0.248 0.667 0.500 CB 0.950 ? Z: 6 3.646 1.669 0.174 0.498 0.800 0.800 N 1.043 Z: 7 5.472 1.496 0.522 0.830 0.833 0.833 CB 0.885 Z: 6 4.270 1.781 0.443 0.558 0.600 0.400 CB 1.170 6 residues pruned to eliminate duplicates Z: 9 3.646 1.664 0.374 0.269 0.500 0.250 CB 1.466 Z: 12 4.382 1.691 0.215 0.233 0.636 0.273 CB 1.378 Z: 7 3.689 1.179 0.833 0.504 1.000 0.667 O 0.694 Z: 10 6.270 1.719 0.362 0.382 0.778 0.444 CB 1.301 6 residues pruned to eliminate duplicates Z: 12 5.358 1.628 0.278 0.328 0.818 0.455 CB 1.147 15 residues pruned to eliminate duplicates 8 1.880 1.318 0.635 0.438 0.429 0.143 N 0.820 ? 6 1.739 1.596 0.158 0.354 0.800 0.600 CB 0.616 ? Z: 6 6.469 1.691 0.434 0.696 1.000 0.600 O 0.998 Z: 10 5.978 1.459 0.533 0.757 0.889 0.667 CB 0.797 Z: 10 4.258 1.488 0.471 0.415 0.667 0.556 CB 1.063 8 residues pruned to eliminate duplicates Z: 7 3.973 1.306 0.602 0.775 1.000 0.833 CB 0.608 Z: 7 3.623 1.473 0.675 0.459 0.667 0.333 CB 0.937 Z: 6 5.037 1.647 0.625 0.826 0.800 0.800 CB 0.793 Z: 12 2.945 1.597 0.810 0.119 0.455 0.000 CB 1.092 Z: 19 5.121 1.539 0.469 0.141 0.722 0.611 CB 1.153 Z: 8 3.303 1.648 0.230 0.274 0.857 0.429 CB 0.928 Z: 11 4.262 1.623 0.278 0.159 0.700 0.200 CB 1.408 6 1.256 1.091 0.515 0.292 0.600 0.400 CB 0.715 ? Z: 14 4.074 1.482 0.327 0.321 0.615 0.462 CB 1.136 Z: 10 7.607 1.692 0.813 0.636 0.778 0.556 CB 0.935 11 residues pruned to eliminate duplicates Z: 19 4.318 1.604 0.467 0.177 0.667 0.389 CB 0.957 Z: 6 4.575 1.358 0.605 0.481 0.800 0.400 CB 1.197 Z: 7 7.428 1.670 0.626 0.562 0.833 0.333 N 1.262 Z: 12 6.582 1.639 0.283 0.444 0.727 0.455 CB 1.374 Z: 7 8.483 1.440 0.528 0.823 1.000 0.333 CB 1.190 Z: 6 6.057 1.383 0.295 0.712 1.000 0.800 CB 1.248 Z: 12 6.847 1.767 0.197 0.413 0.818 0.364 N 1.307 8 residues pruned to eliminate duplicates Z: 6 3.703 1.578 0.160 0.456 0.800 0.600 N 1.183 Z: 15 6.543 1.757 0.344 0.461 0.786 0.571 CB 0.981 15 residues pruned to eliminate duplicates Z: 6 6.459 1.374 0.994 0.708 1.000 0.600 N 0.873 Z: 13 5.191 1.727 0.361 0.094 0.750 0.250 N 1.430 Z: 6 6.563 1.648 0.445 0.612 0.800 0.600 CB 1.385 Z: 11 3.556 1.534 0.448 0.165 0.700 0.500 CB 1.089 Z: 6 2.007 1.466 0.201 0.324 0.800 0.600 CB 0.773 Z: 11 5.579 1.659 0.094 0.745 0.900 0.800 CB 0.868 11 residues pruned to eliminate duplicates Z: 11 7.519 1.685 0.455 0.685 0.800 0.600 CB 1.024 11 residues pruned to eliminate duplicates Z: 7 6.051 1.630 0.246 0.596 0.833 0.667 N 1.331 Z: 8 6.110 1.595 0.343 0.535 0.857 0.429 CB 1.215 Z: 9 6.712 1.645 0.654 0.446 0.625 0.250 O 1.476 6 1.197 1.361 0.069 0.313 0.600 0.600 CB 0.754 ? 6 1.665 1.403 0.368 0.281 0.800 0.200 CB 0.621 ? Z: 9 7.357 1.793 0.552 0.360 0.875 0.375 N 1.242 Using tripeptides from previous cycle as seeds Z: 10 7.574 1.720 0.291 0.585 0.778 0.556 N 1.347 8 residues pruned to eliminate duplicates Z: 8 8.591 1.766 0.333 0.751 0.857 0.714 CB 1.286 8 residues pruned to eliminate duplicates Z: 16 8.501 1.753 0.212 0.377 0.867 0.533 CB 1.359 10 residues pruned to eliminate duplicates Z: 8 7.831 1.738 0.352 0.637 0.857 0.429 CB 1.292 8 residues pruned to eliminate duplicates Z: 11 5.620 1.807 0.103 0.440 0.700 0.200 CB 1.354 11 residues pruned to eliminate duplicates Z: 11 9.557 1.772 0.243 0.612 0.900 0.400 CB 1.371 11 residues pruned to eliminate duplicates Z: 15 9.611 1.697 0.451 0.447 0.857 0.357 CB 1.285 16 residues pruned to eliminate duplicates Z: 7 4.648 1.564 0.848 0.667 0.500 0.167 CB 1.125 Z: 7 7.944 1.593 0.851 0.775 0.667 0.667 CB 1.294 15 residues pruned to eliminate duplicates Z: 6 7.246 1.386 0.617 0.689 1.000 0.400 CB 1.216 4 residues pruned to eliminate duplicates Z: 6 3.570 1.398 0.808 0.578 0.600 0.400 O 0.976 6 residues pruned to eliminate duplicates Z: 6 2.721 1.530 0.402 0.214 0.600 0.600 CB 1.324 Z: 6 2.681 1.369 0.381 0.775 0.800 0.000 CB 0.622 Z: 12 3.204 1.329 0.306 0.563 0.818 0.364 CB 0.640 Z: 7 5.011 1.416 0.410 0.730 1.000 0.167 O 0.833 8 residues pruned to eliminate duplicates Z: 8 6.193 1.373 0.403 0.685 1.000 0.571 N 1.025 10 residues pruned to eliminate duplicates Z: 9 6.566 1.673 0.007 0.841 0.875 0.500 O 1.174 6 residues pruned to eliminate duplicates Z: 9 7.215 1.701 0.510 0.584 0.750 0.500 CB 1.222 14 residues pruned to eliminate duplicates Z: 9 9.783 1.719 0.309 0.766 0.875 0.625 CB 1.387 10 residues pruned to eliminate duplicates Z: 8 9.423 1.719 0.246 0.838 1.000 0.571 O 1.242 9 residues pruned to eliminate duplicates Z: 6 3.433 1.624 -0.171 0.641 0.800 0.600 CB 1.249 6 residues pruned to eliminate duplicates Z: 9 8.652 1.731 0.249 0.689 0.875 0.500 O 1.359 8 residues pruned to eliminate duplicates Z: 6 4.559 1.126 0.925 0.864 1.000 0.800 O 0.690 Z: 6 2.981 1.332 1.144 0.545 0.800 0.400 CB 0.559 Z: 6 4.066 1.322 0.441 0.657 1.000 0.400 CB 0.825 9 residues pruned to eliminate duplicates Z: 8 5.032 1.602 0.454 0.611 0.714 0.429 O 1.029 Z: 7 8.017 1.464 0.848 0.675 1.000 0.500 O 1.029 8 residues pruned to eliminate duplicates Z: 15 11.243 1.616 0.501 0.728 0.929 0.643 O 1.087 Z: 9 9.294 1.558 0.523 0.765 0.875 0.625 N 1.250 9 residues pruned to eliminate duplicates Z: 10 7.238 1.742 0.591 0.348 0.778 0.333 N 1.320 10 residues pruned to eliminate duplicates Z: 8 4.433 1.736 -0.053 0.609 0.714 0.571 O 1.287 8 residues pruned to eliminate duplicates Z: 11 5.158 1.835 0.181 0.491 0.600 0.100 CB 1.267 Z: 13 8.362 1.687 0.386 0.657 0.750 0.417 O 1.189 22 residues pruned to eliminate duplicates Z: 11 6.487 1.722 0.243 0.694 0.600 0.500 O 1.338 11 residues pruned to eliminate duplicates Z: 8 5.876 1.678 0.366 0.356 0.857 0.571 N 1.320 8 residues pruned to eliminate duplicates Z: 10 4.545 1.735 0.441 0.358 0.556 0.444 CB 1.271 10 residues pruned to eliminate duplicates Z: 11 4.764 1.559 0.540 0.315 0.700 0.500 CB 1.099 11 residues pruned to eliminate duplicates Z: 7 5.974 1.628 1.082 0.568 0.667 0.333 CB 1.011 7 residues pruned to eliminate duplicates Z: 8 4.399 1.629 0.599 0.391 0.571 0.143 CB 1.254 9 residues pruned to eliminate duplicates Z: 11 9.804 1.588 0.512 0.816 1.000 0.600 CB 0.981 9 residues pruned to eliminate duplicates Z: 7 4.272 1.634 0.598 0.600 0.667 0.333 O 0.911 7 residues pruned to eliminate duplicates Z: 12 7.057 1.787 0.757 0.451 0.545 0.182 CB 1.307 Z: 8 6.677 1.385 1.126 0.818 0.714 0.286 O 0.910 Z: 12 11.635 1.740 0.829 0.754 0.727 0.455 CB 1.208 12 residues pruned to eliminate duplicates Z: 14 13.227 1.657 0.742 0.833 0.846 0.462 CB 1.127 11 residues pruned to eliminate duplicates Z: 6 6.468 1.755 0.751 0.849 1.000 0.400 CB 0.698 6 residues pruned to eliminate duplicates Z: 13 7.642 1.844 0.629 0.357 0.583 0.083 CB 1.469 13 residues pruned to eliminate duplicates Z: 15 11.030 1.896 0.535 0.476 0.714 0.214 CB 1.452 15 residues pruned to eliminate duplicates Z: 7 5.045 1.665 0.446 0.809 0.667 0.500 CB 0.980 7 residues pruned to eliminate duplicates Z: 13 13.940 1.883 0.514 0.682 0.833 0.333 CB 1.433 15 residues pruned to eliminate duplicates Z: 7 9.637 1.822 0.675 0.688 1.000 0.500 CB 1.085 7 residues pruned to eliminate duplicates Z: 8 5.413 1.854 0.352 0.590 0.571 0.143 N 1.310 15 residues pruned to eliminate duplicates Z: 7 5.325 1.592 0.559 0.531 0.833 0.667 CB 1.020 7 residues pruned to eliminate duplicates Z: 10 4.901 1.830 0.306 0.424 0.556 0.333 N 1.331 9 residues pruned to eliminate duplicates Z: 9 5.475 1.659 0.318 0.552 0.875 0.625 O 0.962 Z: 14 12.810 1.789 0.505 0.742 0.846 0.615 O 1.255 13 residues pruned to eliminate duplicates Z: 9 13.614 1.898 0.453 0.878 1.000 0.875 O 1.267 9 residues pruned to eliminate duplicates Z: 11 9.054 1.785 0.242 0.559 0.900 0.500 CB 1.354 11 residues pruned to eliminate duplicates Z: 13 10.370 1.809 0.499 0.444 0.917 0.500 CB 1.276 13 residues pruned to eliminate duplicates Z: 10 10.983 1.911 0.317 0.623 0.889 0.556 CB 1.458 10 residues pruned to eliminate duplicates Z: 10 9.574 1.974 0.219 0.590 0.889 0.556 CB 1.369 12 residues pruned to eliminate duplicates Z: 11 6.883 1.892 0.482 0.733 0.700 0.600 CB 0.900 11 residues pruned to eliminate duplicates Z: 15 8.110 1.673 0.424 0.622 0.786 0.500 CB 1.033 28 residues pruned to eliminate duplicates Z: 11 6.562 1.673 0.218 0.683 0.800 0.400 CB 1.076 11 residues pruned to eliminate duplicates Z: 9 6.016 1.600 0.502 0.398 0.750 0.625 O 1.314 Z: 6 3.050 1.617 0.393 0.577 0.600 0.200 CB 0.937 6 residues pruned to eliminate duplicates Z: 8 5.279 1.693 0.368 0.460 0.714 0.571 CB 1.256 6 residues pruned to eliminate duplicates Z: 6 3.158 1.504 0.848 0.624 0.600 0.200 CB 0.753 6 residues pruned to eliminate duplicates Z: 15 9.517 1.727 0.514 0.717 0.714 0.571 CB 1.119 15 residues pruned to eliminate duplicates Z: 8 5.147 1.358 0.771 0.576 0.714 0.429 CB 1.052 7 residues pruned to eliminate duplicates Z: 6 5.436 1.453 0.614 0.561 0.800 0.000 CB 1.220 Z: 6 5.427 1.311 0.852 0.575 0.800 0.600 CB 1.162 11 residues pruned to eliminate duplicates Z: 9 4.186 1.274 0.916 0.419 0.750 0.250 CB 0.880 9 residues pruned to eliminate duplicates Z: 11 9.521 1.837 0.437 0.589 0.700 0.600 CB 1.497 14 residues pruned to eliminate duplicates Z: 12 10.414 1.709 0.481 0.607 0.818 0.545 CB 1.370 10 residues pruned to eliminate duplicates Z: 9 6.530 1.748 0.231 0.580 0.750 0.750 CB 1.324 9 residues pruned to eliminate duplicates Z: 12 10.588 1.753 0.476 0.561 0.818 0.727 N 1.422 12 residues pruned to eliminate duplicates Z: 9 11.220 1.862 0.681 0.534 0.875 0.375 CB 1.401 10 residues pruned to eliminate duplicates Z: 10 15.382 1.703 0.894 0.798 0.889 0.556 CB 1.377 27 residues pruned to eliminate duplicates Z: 10 7.279 1.828 0.213 0.627 0.889 0.778 CB 1.092 Z: 10 5.156 1.615 0.041 0.652 0.778 0.778 CB 1.141 10 residues pruned to eliminate duplicates Z: 11 8.484 1.914 0.176 0.559 0.800 0.500 CB 1.408 9 residues pruned to eliminate duplicates Z: 10 7.794 1.692 0.222 0.809 0.778 0.556 CB 1.233 9 residues pruned to eliminate duplicates Z: 10 8.797 1.669 0.551 0.819 0.778 0.556 CB 1.104 10 residues pruned to eliminate duplicates Z: 11 8.702 1.459 0.570 0.835 0.800 0.500 N 1.126 12 residues pruned to eliminate duplicates Z: 9 9.042 1.815 0.535 0.753 0.750 0.625 CB 1.221 8 residues pruned to eliminate duplicates Z: 8 7.399 1.821 0.210 0.688 0.857 0.714 CB 1.245 8 residues pruned to eliminate duplicates Z: 7 5.608 1.935 0.193 0.435 0.833 0.667 CB 1.272 7 residues pruned to eliminate duplicates Z: 15 6.821 1.746 0.173 0.544 0.929 0.643 CB 0.918 9 residues pruned to eliminate duplicates Z: 12 9.600 1.739 0.536 0.510 0.909 0.364 CB 1.179 Z: 11 7.794 1.783 0.582 0.478 0.900 0.600 CB 0.992 12 residues pruned to eliminate duplicates Z: 6 6.812 1.919 0.223 0.763 1.000 0.600 CB 1.028 6 residues pruned to eliminate duplicates Z: 9 7.361 1.836 0.216 0.643 0.875 0.625 CB 1.166 8 residues pruned to eliminate duplicates Z: 6 7.188 1.862 0.133 0.693 1.000 0.400 CB 1.277 6 residues pruned to eliminate duplicates Z: 31 14.857 1.830 0.337 0.433 0.867 0.467 CB 1.373 60 residues pruned to eliminate duplicates Z: 11 8.878 1.508 0.467 0.830 0.900 0.800 N 1.060 11 residues pruned to eliminate duplicates Z: 9 9.371 1.952 0.590 0.557 0.750 0.500 CB 1.346 9 residues pruned to eliminate duplicates Z: 7 6.387 2.031 0.171 0.630 0.833 0.667 CB 1.165 7 residues pruned to eliminate duplicates Z: 7 3.604 1.581 0.529 0.473 0.833 0.500 N 0.751 Z: 9 9.395 1.584 0.296 0.868 1.000 0.875 O 1.183 Z: 12 9.814 1.519 0.306 0.835 1.000 0.818 O 1.118 26 residues pruned to eliminate duplicates Z: 10 6.168 1.526 0.308 0.772 0.889 0.667 O 0.911 10 residues pruned to eliminate duplicates Z: 11 9.122 1.673 0.123 0.768 0.900 0.600 O 1.345 11 residues pruned to eliminate duplicates Z: 7 5.521 1.735 -0.006 0.546 0.833 0.500 N 1.500 7 residues pruned to eliminate duplicates Z: 7 5.771 1.856 0.296 0.515 0.667 0.500 O 1.447 7 residues pruned to eliminate duplicates Z: 9 7.547 1.821 0.411 0.454 0.875 0.375 CB 1.244 9 residues pruned to eliminate duplicates Z: 8 9.147 1.704 1.094 0.531 0.714 0.571 CB 1.315 12 residues pruned to eliminate duplicates Z: 7 7.249 1.699 0.628 0.751 0.833 0.667 CB 1.026 6 residues pruned to eliminate duplicates Z: 9 6.341 1.728 0.183 0.581 0.875 0.750 CB 1.160 7 residues pruned to eliminate duplicates Z: 6 4.316 1.858 0.221 0.283 0.800 0.200 CB 1.359 6 residues pruned to eliminate duplicates 146 residues left after pruning, divided into chains as follows: A: 6 B: 15 C: 6 D: 8 E: 18 F: 16 G: 16 H: 9 I: 10 J: 31 K: 11 CC for partial structure against native data = 15.89 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.299, Contrast = 0.503, Connect. = 0.652 for dens.mod. cycle 1 = 0.299, Contrast = 0.586, Connect. = 0.679 for dens.mod. cycle 2 = 0.299, Contrast = 0.627, Connect. = 0.710 for dens.mod. cycle 3 = 0.299, Contrast = 0.623, Connect. = 0.716 for dens.mod. cycle 4 = 0.299, Contrast = 0.620, Connect. = 0.721 for dens.mod. cycle 5 = 0.299, Contrast = 0.616, Connect. = 0.724 for dens.mod. cycle 6 = 0.299, Contrast = 0.615, Connect. = 0.727 for dens.mod. cycle 7 = 0.299, Contrast = 0.611, Connect. = 0.729 for dens.mod. cycle 8 = 0.299, Contrast = 0.611, Connect. = 0.731 for dens.mod. cycle 9 = 0.299, Contrast = 0.608, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 971 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 283 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 8.834 1.703 0.373 0.625 0.800 0.400 O 1.328 B: 9 9.013 1.808 0.348 0.713 0.875 0.625 CB 1.233 C: 7 4.857 1.694 0.208 0.398 0.833 0.500 CB 1.294 D: 6 5.243 1.571 0.720 0.408 0.800 0.400 CB 1.194 E: 15 5.753 1.686 0.554 0.404 0.643 0.500 CB 1.011 8 residues pruned to eliminate duplicates F: 6 2.663 1.549 0.628 0.294 0.600 0.400 O 0.991 G: 9 10.433 1.911 0.408 0.564 0.875 0.375 N 1.472 H: 6 3.738 1.591 0.527 0.811 0.800 0.800 CB 0.656 I: 8 8.258 1.705 0.420 0.615 0.857 0.714 CB 1.349 J: 11 7.885 1.818 0.174 0.597 0.800 0.400 CB 1.332 11 residues pruned to eliminate duplicates K: 8 14.932 1.874 0.564 0.883 1.000 0.857 O 1.392 9 residues pruned to eliminate duplicates L: 6 4.917 1.594 1.219 0.447 0.600 0.400 CB 1.095 M: 12 8.080 1.620 0.377 0.723 0.818 0.636 CB 1.091 6 1.393 1.273 0.683 0.340 0.800 0.400 CB 0.433 ? N: 6 3.947 1.572 0.279 0.531 0.800 0.600 CB 1.065 O: 10 5.330 1.474 0.482 0.481 0.667 0.444 CB 1.243 P: 6 2.880 1.796 0.955 0.837 1.000 0.800 CB 0.274 Q: 7 7.879 1.987 0.183 0.569 0.833 0.667 O 1.536 7 residues pruned to eliminate duplicates R: 7 12.527 2.043 0.232 0.711 1.000 0.500 CB 1.678 S: 7 3.029 1.750 0.190 0.273 0.667 0.167 N 1.153 T: 7 4.350 1.493 0.429 0.341 0.833 0.500 O 1.187 U: 7 2.625 1.686 -0.020 0.315 0.833 0.500 CB 0.954 V: 8 2.252 1.493 0.871 0.071 0.429 0.143 CB 1.244 3 residues pruned to eliminate duplicates W: 7 3.199 1.560 0.591 0.410 0.667 0.667 CB 0.868 X: 9 4.023 1.649 0.384 0.337 0.625 0.250 N 1.192 Y: 6 9.504 1.876 0.432 0.691 1.000 0.800 CB 1.328 Z: 6 2.365 1.709 -0.040 0.298 0.800 0.600 CB 1.009 Z: 7 2.851 1.675 0.242 0.590 0.833 0.500 CB 0.616 Z: 11 4.792 1.723 0.128 0.651 0.900 0.700 CB 0.753 7 residues pruned to eliminate duplicates Z: 9 2.310 1.550 -0.059 0.281 0.875 0.625 CB 0.819 Z: 13 8.217 1.713 0.367 0.551 0.833 0.333 CB 1.157 11 residues pruned to eliminate duplicates Z: 7 6.239 1.594 0.491 0.816 0.833 0.833 CB 0.978 Z: 6 3.127 1.610 0.761 0.370 0.800 0.600 CB 0.709 Z: 6 7.328 1.473 0.662 0.857 1.000 1.000 N 0.987 Z: 9 2.936 1.623 0.697 0.267 0.500 0.125 CB 0.982 Z: 11 2.872 1.366 0.145 0.336 0.600 0.400 CB 1.158 Z: 6 2.069 1.458 0.102 0.285 0.600 0.400 CB 1.222 Z: 6 2.614 1.225 1.108 0.641 0.600 0.400 O 0.661 Z: 19 10.959 1.860 0.623 0.269 0.778 0.278 N 1.430 22 residues pruned to eliminate duplicates Z: 13 6.606 1.792 0.178 0.437 0.750 0.250 CB 1.286 Z: 13 3.001 1.251 0.456 0.268 0.667 0.250 N 0.930 Z: 7 5.515 1.478 0.255 0.454 1.000 0.833 CB 1.273 Z: 8 5.140 1.694 0.374 0.239 0.857 0.286 CB 1.317 Z: 6 7.536 1.764 0.212 0.818 1.000 0.800 O 1.196 6 residues pruned to eliminate duplicates 6 1.526 1.637 -0.264 0.100 0.800 0.600 C 1.179 ? Z: 9 5.228 1.469 0.428 0.368 0.875 0.625 CB 1.160 Z: 10 3.176 1.613 0.211 0.309 0.556 0.556 CB 1.207 Z: 8 2.858 1.485 0.390 0.180 0.714 0.429 CB 1.077 Z: 14 8.705 1.808 0.570 0.548 0.615 0.462 CB 1.318 14 residues pruned to eliminate duplicates Z: 8 2.348 1.421 0.360 0.207 0.571 0.429 CB 1.137 Z: 15 4.562 1.630 0.312 0.434 0.643 0.286 CB 0.949 Z: 7 2.898 1.631 0.365 0.376 0.667 0.500 CB 0.910 7 residues pruned to eliminate duplicates Z: 6 4.982 1.825 0.136 0.853 0.800 0.800 CB 0.992 6 residues pruned to eliminate duplicates Z: 8 6.706 1.769 0.076 0.605 0.857 0.429 CB 1.406 Z: 12 3.626 1.780 -0.043 0.226 0.909 0.273 CB 0.972 Z: 9 5.015 1.307 0.745 0.253 0.875 0.375 O 1.179 Z: 8 3.480 1.754 0.172 0.382 0.571 0.429 N 1.269 Z: 7 4.895 1.236 0.581 0.499 1.000 0.667 CA 1.023 Z: 7 3.029 1.166 0.610 0.404 0.833 0.500 CB 0.874 Z: 10 6.975 1.770 0.279 0.439 0.778 0.222 N 1.405 Z: 8 2.536 1.469 0.213 0.214 0.571 0.286 CB 1.318 Z: 6 2.817 1.225 0.598 0.375 0.800 0.400 CB 0.920 Z: 8 8.110 1.743 0.420 0.739 1.000 0.571 CB 0.999 Z: 8 2.402 1.469 0.224 0.330 0.571 0.429 CB 1.065 Z: 7 3.895 1.438 0.486 0.374 0.667 0.333 CB 1.277 8 residues pruned to eliminate duplicates Z: 9 4.762 1.431 0.201 0.301 0.875 0.250 CB 1.398 Using tripeptides from previous cycle as seeds Z: 9 6.410 1.712 0.473 0.562 0.625 0.250 N 1.354 Z: 9 6.981 1.566 0.478 0.615 0.875 0.125 CB 1.093 9 residues pruned to eliminate duplicates Z: 9 6.793 1.800 0.353 0.658 0.875 0.375 CB 0.973 8 residues pruned to eliminate duplicates Z: 9 7.466 1.670 0.217 0.677 0.875 0.375 CB 1.262 9 residues pruned to eliminate duplicates Z: 7 7.450 1.623 0.473 0.642 0.833 0.500 N 1.337 Z: 13 8.141 1.590 0.467 0.619 0.667 0.333 O 1.351 6 residues pruned to eliminate duplicates Z: 7 5.956 1.694 0.762 0.468 0.667 0.333 N 1.262 7 residues pruned to eliminate duplicates Z: 6 2.178 1.834 0.783 0.589 0.200 0.000 N 1.369 6 residues pruned to eliminate duplicates Z: 13 7.995 1.729 0.313 0.570 0.750 0.250 CB 1.266 9 residues pruned to eliminate duplicates Z: 13 8.164 1.343 0.657 0.707 0.833 0.417 O 1.053 12 residues pruned to eliminate duplicates Z: 10 9.808 1.453 0.819 0.728 0.889 0.667 O 1.133 12 residues pruned to eliminate duplicates Z: 6 9.880 1.678 0.954 0.701 0.800 0.400 O 1.402 6 residues pruned to eliminate duplicates Z: 8 9.086 1.704 0.967 0.609 0.714 0.143 CB 1.294 8 residues pruned to eliminate duplicates Z: 8 4.428 1.828 0.234 0.344 0.714 0.429 CB 1.231 Z: 7 2.941 1.475 0.053 0.671 0.667 0.333 CB 0.990 7 residues pruned to eliminate duplicates Z: 11 5.807 1.618 0.170 0.475 0.800 0.300 CB 1.244 8 residues pruned to eliminate duplicates Z: 7 4.326 1.538 0.151 0.827 0.833 0.667 CB 0.903 Z: 7 5.700 1.510 0.289 0.797 1.000 0.667 CB 0.922 6 residues pruned to eliminate duplicates Z: 8 6.066 1.531 0.246 0.761 0.857 0.571 CB 1.111 8 residues pruned to eliminate duplicates Z: 8 5.148 1.585 0.094 0.711 0.857 0.429 CB 1.081 8 residues pruned to eliminate duplicates Z: 9 14.008 1.769 0.641 0.813 1.000 0.625 O 1.300 Z: 8 9.739 1.808 0.643 0.676 0.857 0.714 O 1.230 8 residues pruned to eliminate duplicates Z: 9 8.397 1.834 0.364 0.605 0.875 0.375 O 1.227 14 residues pruned to eliminate duplicates Z: 10 11.996 1.922 0.455 0.735 0.889 0.556 O 1.302 9 residues pruned to eliminate duplicates Z: 17 13.391 1.703 0.552 0.753 0.750 0.562 CB 1.347 11 residues pruned to eliminate duplicates Z: 9 12.523 1.957 0.285 0.789 0.875 0.750 O 1.560 9 residues pruned to eliminate duplicates Z: 9 18.691 1.949 0.739 0.754 1.000 0.500 CB 1.555 9 residues pruned to eliminate duplicates Z: 8 12.029 2.102 0.457 0.653 0.857 0.714 CB 1.503 8 residues pruned to eliminate duplicates Z: 12 10.508 1.823 0.325 0.744 0.818 0.364 O 1.289 12 residues pruned to eliminate duplicates Z: 9 6.641 1.885 0.434 0.455 0.625 0.500 CB 1.455 10 residues pruned to eliminate duplicates Z: 15 9.959 1.717 0.420 0.639 0.786 0.571 O 1.220 15 residues pruned to eliminate duplicates Z: 12 7.758 1.678 0.584 0.374 0.727 0.273 CB 1.384 Z: 19 19.293 1.680 0.673 0.837 0.889 0.722 CB 1.362 11 residues pruned to eliminate duplicates Z: 17 13.208 1.697 0.464 0.773 0.875 0.562 O 1.193 17 residues pruned to eliminate duplicates Z: 6 4.774 1.780 0.322 0.638 0.600 0.200 CB 1.329 Z: 10 10.835 1.693 0.925 0.859 0.889 0.444 CB 0.917 6 residues pruned to eliminate duplicates Z: 11 8.020 1.525 0.794 0.861 0.900 0.800 CB 0.757 8 residues pruned to eliminate duplicates Z: 9 5.502 1.704 0.589 0.712 0.875 0.625 CB 0.678 9 residues pruned to eliminate duplicates Z: 7 6.008 1.820 0.818 0.502 0.833 0.167 CB 0.888 Z: 9 11.105 1.710 0.532 0.856 0.875 0.625 CB 1.263 20 residues pruned to eliminate duplicates Z: 9 6.525 1.618 0.600 0.693 0.875 0.500 CB 0.854 9 residues pruned to eliminate duplicates Z: 10 9.265 1.636 0.441 0.751 1.000 0.667 CB 1.047 9 residues pruned to eliminate duplicates Z: 6 7.681 1.654 0.551 0.568 1.000 0.600 CB 1.253 6 residues pruned to eliminate duplicates Z: 10 6.742 1.837 0.464 0.502 0.556 0.333 CB 1.502 17 residues pruned to eliminate duplicates Z: 8 4.277 1.376 0.811 0.469 0.714 0.429 CB 0.937 8 residues pruned to eliminate duplicates Z: 13 5.782 1.831 0.590 0.580 0.417 0.333 N 1.274 13 residues pruned to eliminate duplicates Z: 10 4.579 1.729 0.395 0.377 0.556 0.222 N 1.299 10 residues pruned to eliminate duplicates Z: 11 4.134 1.890 0.509 0.150 0.500 0.200 CB 1.409 Z: 10 16.434 1.955 0.677 0.727 0.889 0.667 CB 1.532 28 residues pruned to eliminate duplicates Z: 11 16.747 1.886 0.932 0.717 0.800 0.500 CB 1.492 12 residues pruned to eliminate duplicates Z: 11 13.929 1.626 1.106 0.810 0.800 0.500 CB 1.228 11 residues pruned to eliminate duplicates Z: 9 10.026 2.029 0.449 0.778 0.625 0.500 O 1.509 9 residues pruned to eliminate duplicates Z: 25 10.392 1.842 0.534 0.322 0.625 0.375 CB 1.460 20 residues pruned to eliminate duplicates Z: 8 19.624 2.149 0.710 0.877 1.000 0.714 CB 1.467 13 residues pruned to eliminate duplicates Z: 10 14.541 2.016 0.551 0.822 0.778 0.667 CB 1.507 10 residues pruned to eliminate duplicates Z: 12 5.548 1.753 0.091 0.283 0.727 0.000 O 1.537 Z: 16 11.206 1.742 0.516 0.651 0.733 0.467 CB 1.299 22 residues pruned to eliminate duplicates Z: 7 6.178 1.570 0.445 0.693 0.833 0.167 O 1.118 7 residues pruned to eliminate duplicates Z: 17 7.719 1.689 0.416 0.772 0.688 0.375 CB 0.922 17 residues pruned to eliminate duplicates Z: 14 4.137 1.639 0.543 0.220 0.615 0.308 CB 1.025 Z: 8 6.161 1.510 0.540 0.571 0.714 0.143 CB 1.308 Z: 6 4.197 1.518 0.827 0.679 0.400 0.400 CB 1.435 6 residues pruned to eliminate duplicates Z: 6 3.619 1.534 0.640 0.392 0.600 0.200 CB 1.202 Z: 7 5.991 1.515 0.784 0.679 1.000 0.500 CB 0.768 6 residues pruned to eliminate duplicates Z: 10 12.138 1.699 0.468 0.840 0.889 0.667 CB 1.361 12 residues pruned to eliminate duplicates Z: 12 8.491 1.627 0.421 0.799 0.818 0.636 CB 1.043 11 residues pruned to eliminate duplicates Z: 10 12.500 1.649 0.447 0.706 1.000 0.556 CB 1.447 10 residues pruned to eliminate duplicates Z: 11 8.618 1.658 0.208 0.733 0.900 0.700 O 1.226 11 residues pruned to eliminate duplicates Z: 7 8.103 1.962 0.301 0.557 0.833 0.833 CB 1.470 7 residues pruned to eliminate duplicates Z: 7 9.972 2.006 0.271 0.698 0.833 0.833 CB 1.600 7 residues pruned to eliminate duplicates Z: 8 10.887 1.761 0.649 0.737 0.857 0.571 N 1.336 8 residues pruned to eliminate duplicates Z: 8 8.715 1.885 0.222 0.625 0.857 0.286 N 1.483 8 residues pruned to eliminate duplicates Z: 14 8.722 1.748 0.228 0.387 0.923 0.154 CB 1.376 Z: 8 8.970 1.754 0.082 0.726 1.000 0.857 O 1.457 Z: 8 7.554 1.646 0.249 0.833 1.000 0.857 N 1.042 6 residues pruned to eliminate duplicates Z: 7 7.106 1.721 0.542 0.830 1.000 0.833 CB 0.822 7 residues pruned to eliminate duplicates Z: 7 5.508 1.668 0.311 0.803 0.833 0.500 CB 0.947 7 residues pruned to eliminate duplicates Z: 7 8.568 1.872 0.549 0.476 1.000 0.500 N 1.235 7 residues pruned to eliminate duplicates Z: 6 9.193 1.857 0.629 0.467 1.000 0.200 CB 1.406 6 residues pruned to eliminate duplicates Z: 7 4.979 1.972 0.454 0.187 0.833 0.167 N 1.238 7 residues pruned to eliminate duplicates Z: 8 5.127 1.969 0.456 0.219 0.714 0.143 CB 1.317 8 residues pruned to eliminate duplicates Z: 13 4.423 1.706 0.227 0.174 0.667 0.167 CB 1.357 13 residues pruned to eliminate duplicates Z: 9 4.001 1.675 0.079 0.266 0.875 0.125 CB 1.168 9 residues pruned to eliminate duplicates Z: 11 5.574 1.780 0.066 0.354 0.800 0.600 CB 1.360 Z: 10 6.735 1.679 0.812 0.549 0.667 0.556 CB 1.055 Z: 11 7.643 1.791 0.317 0.513 0.800 0.600 CB 1.264 10 residues pruned to eliminate duplicates Z: 8 7.738 1.958 0.172 0.654 0.714 0.714 CB 1.547 8 residues pruned to eliminate duplicates Z: 9 3.615 1.708 -0.119 0.291 0.875 0.375 CB 1.228 7 residues pruned to eliminate duplicates Z: 7 5.075 1.823 -0.171 0.590 0.833 0.500 CB 1.508 7 residues pruned to eliminate duplicates Z: 8 9.697 1.984 0.229 0.655 1.000 0.571 CB 1.302 9 residues pruned to eliminate duplicates Z: 9 11.074 1.898 0.601 0.564 0.750 0.250 CB 1.615 9 residues pruned to eliminate duplicates Z: 10 8.617 1.790 0.606 0.500 0.778 0.556 CB 1.284 14 residues pruned to eliminate duplicates Z: 8 8.038 1.784 0.591 0.535 0.857 0.286 CB 1.206 8 residues pruned to eliminate duplicates Z: 7 6.724 1.788 0.555 0.594 0.833 0.500 CB 1.083 7 residues pruned to eliminate duplicates Z: 10 9.811 1.729 0.577 0.485 0.889 0.111 CB 1.370 10 residues pruned to eliminate duplicates Z: 6 7.086 1.846 0.269 0.576 0.800 0.400 CB 1.572 Z: 6 6.477 1.786 0.068 0.767 1.000 0.600 CB 1.199 9 1.507 1.427 1.051 0.234 0.375 0.375 CB 0.661 ? Z: 10 9.170 1.647 0.465 0.647 0.889 0.556 CB 1.243 6 residues pruned to eliminate duplicates Z: 9 10.814 1.732 0.446 0.650 1.000 0.750 CB 1.327 16 residues pruned to eliminate duplicates 140 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 17 D: 9 E: 8 F: 20 G: 13 H: 14 I: 8 J: 11 K: 10 L: 8 M: 9 CC for partial structure against native data = 14.96 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.299, Contrast = 0.496, Connect. = 0.652 for dens.mod. cycle 1 = 0.299, Contrast = 0.570, Connect. = 0.671 for dens.mod. cycle 2 = 0.299, Contrast = 0.608, Connect. = 0.702 for dens.mod. cycle 3 = 0.299, Contrast = 0.607, Connect. = 0.709 for dens.mod. cycle 4 = 0.299, Contrast = 0.606, Connect. = 0.715 for dens.mod. cycle 5 = 0.299, Contrast = 0.606, Connect. = 0.719 for dens.mod. cycle 6 = 0.299, Contrast = 0.605, Connect. = 0.722 for dens.mod. cycle 7 = 0.299, Contrast = 0.603, Connect. = 0.724 for dens.mod. cycle 8 = 0.299, Contrast = 0.603, Connect. = 0.726 for dens.mod. cycle 9 = 0.299, Contrast = 0.601, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1028 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 286 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.117 1.935 0.766 0.691 0.833 0.667 CB 0.857 B: 16 12.175 1.876 0.440 0.779 0.800 0.533 CB 1.137 C: 6 9.037 1.879 0.306 0.721 0.800 0.800 O 1.686 D: 7 12.279 2.052 0.286 0.671 1.000 0.500 N 1.622 E: 18 18.479 1.855 0.468 0.821 0.882 0.765 CB 1.412 16 residues pruned to eliminate duplicates F: 6 10.000 1.752 1.020 0.563 0.800 0.800 O 1.486 G: 6 4.073 2.001 -0.224 0.668 0.800 0.600 CB 1.255 6 residues pruned to eliminate duplicates H: 8 4.594 1.517 0.574 0.808 0.857 0.857 CB 0.648 8 residues pruned to eliminate duplicates I: 6 4.622 1.420 0.588 0.423 0.800 0.600 N 1.242 J: 6 8.004 1.875 0.569 0.738 0.800 0.800 CB 1.228 K: 7 7.636 1.656 0.412 0.561 1.000 0.500 N 1.256 L: 13 8.431 1.680 0.419 0.768 0.750 0.500 CB 1.074 7 residues pruned to eliminate duplicates M: 6 2.057 1.364 0.463 0.291 0.600 0.600 CB 0.972 N: 8 4.722 1.467 0.296 0.484 0.857 0.571 CB 1.112 O: 6 9.900 1.711 1.102 0.757 0.800 0.800 CB 1.224 P: 9 3.450 1.605 0.043 0.526 0.625 0.500 O 1.136 Q: 6 5.423 1.727 0.098 0.404 1.000 0.200 N 1.415 R: 10 5.333 1.793 0.231 0.689 0.778 0.556 CB 0.870 10 residues pruned to eliminate duplicates S: 9 4.117 1.653 0.532 0.581 0.625 0.500 CB 0.850 9 residues pruned to eliminate duplicates T: 7 3.722 1.762 0.450 0.610 0.833 0.833 CB 0.643 7 residues pruned to eliminate duplicates U: 14 8.754 1.815 0.441 0.445 0.769 0.462 N 1.276 7 residues pruned to eliminate duplicates V: 8 6.705 1.662 0.508 0.665 0.714 0.571 O 1.215 W: 14 6.719 1.735 0.242 0.656 0.846 0.615 CB 0.884 X: 11 6.131 1.693 0.334 0.311 0.800 0.300 CB 1.323 6 1.942 1.665 0.289 0.338 0.400 0.400 CB 1.208 ? Y: 13 8.640 1.798 0.470 0.518 0.833 0.583 CB 1.113 Z: 8 3.542 1.695 0.533 0.194 0.714 0.714 CB 1.040 Z: 7 8.312 1.611 0.813 0.763 0.833 0.333 CB 1.104 Z: 11 4.027 1.649 0.028 0.321 0.700 0.200 CB 1.307 11 residues pruned to eliminate duplicates Z: 9 5.539 1.723 0.650 0.343 0.750 0.375 CB 1.089 Z: 6 5.087 1.954 -0.083 0.567 1.000 0.400 CB 1.189 Z: 6 4.603 1.896 0.481 0.462 0.800 0.600 CB 0.952 Z: 6 7.346 1.607 0.820 0.819 0.800 0.600 CB 1.065 Z: 12 3.047 1.538 0.613 0.164 0.636 0.182 CB 0.877 Z: 11 6.740 1.894 0.362 0.492 0.900 0.700 CB 0.926 Z: 18 16.515 1.830 0.570 0.761 0.882 0.412 CB 1.254 18 residues pruned to eliminate duplicates Z: 7 5.825 1.804 0.539 0.592 0.667 0.500 N 1.177 Z: 9 2.113 1.375 0.388 0.088 0.625 0.250 N 1.065 Z: 6 5.254 1.678 0.600 0.433 0.800 0.600 N 1.173 Z: 6 2.733 1.624 0.475 0.288 0.800 0.600 CB 0.810 Z: 12 10.490 1.904 0.352 0.716 0.727 0.545 CB 1.389 12 residues pruned to eliminate duplicates Z: 7 3.512 1.834 0.153 0.377 0.667 0.500 CB 1.160 Z: 9 3.411 1.618 0.679 0.239 0.625 0.500 CB 0.961 Z: 14 8.527 1.720 0.670 0.713 0.615 0.385 CB 1.103 Z: 8 3.871 1.718 -0.247 0.575 0.857 0.286 CB 1.228 Z: 11 8.696 1.696 0.533 0.775 0.900 0.600 CB 0.922 7 residues pruned to eliminate duplicates Z: 9 4.572 1.678 0.520 0.276 0.750 0.500 CB 1.089 Z: 7 2.238 1.272 0.274 0.394 0.667 0.333 N 0.946 Z: 7 3.562 1.704 0.274 0.481 0.667 0.667 CB 1.024 Z: 10 4.989 1.611 0.253 0.395 0.667 0.444 O 1.381 Z: 9 5.464 1.755 0.271 0.512 0.750 0.375 CB 1.141 Z: 9 5.207 1.562 0.375 0.362 0.750 0.375 N 1.325 Z: 10 3.950 1.509 0.205 0.287 0.778 0.444 N 1.183 10 residues pruned to eliminate duplicates Z: 7 4.076 1.380 0.641 0.541 0.667 0.500 CB 1.059 6 0.977 1.207 0.125 0.477 0.600 0.600 CB 0.549 ? Z: 7 2.089 1.558 0.858 0.097 0.500 0.333 N 0.988 Z: 6 3.727 1.525 0.673 0.798 0.800 0.400 CB 0.629 Z: 11 6.966 1.841 0.552 0.380 0.600 0.400 N 1.459 Z: 8 3.484 1.367 0.680 0.286 0.714 0.286 O 1.021 6 1.574 1.138 0.248 0.522 0.600 0.400 N 0.807 ? Z: 6 5.517 2.010 -0.070 0.492 1.000 0.400 N 1.331 6 residues pruned to eliminate duplicates Z: 8 11.926 1.823 0.630 0.628 1.000 0.571 CB 1.345 5 residues pruned to eliminate duplicates 6 1.335 1.343 -0.127 0.289 0.600 0.600 CB 1.075 ? Z: 8 6.238 1.632 0.204 0.608 0.857 0.429 N 1.263 7 residues pruned to eliminate duplicates Z: 17 5.388 1.635 0.577 0.191 0.562 0.312 N 1.345 9 residues pruned to eliminate duplicates Z: 13 10.088 1.575 0.799 0.638 0.833 0.500 CB 1.084 Z: 7 3.208 1.359 0.438 0.282 0.833 0.667 N 1.029 Z: 16 10.315 1.893 0.453 0.844 1.000 0.733 CB 0.721 31 residues pruned to eliminate duplicates Z: 7 3.251 1.600 0.182 0.551 0.667 0.333 O 1.002 Z: 7 3.254 1.189 0.815 0.305 0.833 0.500 CB 0.917 Z: 7 2.254 1.275 0.511 0.366 0.667 0.500 N 0.827 Z: 9 3.816 1.445 0.197 0.393 0.750 0.500 CB 1.166 6 1.569 1.209 0.353 0.346 0.600 0.600 CB 0.845 ? Using tripeptides from previous cycle as seeds Z: 6 3.803 1.594 0.113 0.396 0.800 0.600 CB 1.337 Z: 9 4.286 1.802 0.619 0.485 0.500 0.125 CB 1.055 Z: 8 6.109 1.796 0.568 0.485 0.714 0.143 CB 1.165 17 residues pruned to eliminate duplicates Z: 15 7.438 1.672 0.178 0.504 0.857 0.500 CB 1.172 8 residues pruned to eliminate duplicates Z: 9 6.960 1.717 0.447 0.569 0.750 0.250 CB 1.235 9 residues pruned to eliminate duplicates Z: 10 5.884 1.746 0.307 0.468 0.778 0.333 CB 1.142 10 residues pruned to eliminate duplicates Z: 9 7.367 1.728 0.527 0.569 0.750 0.500 CB 1.232 9 residues pruned to eliminate duplicates Z: 8 6.012 1.940 0.437 0.442 0.571 0.429 CB 1.514 Z: 10 7.009 1.506 0.442 0.617 0.778 0.556 CB 1.239 29 residues pruned to eliminate duplicates Z: 7 8.258 1.595 1.085 0.501 0.667 0.333 O 1.518 8 residues pruned to eliminate duplicates Z: 12 12.867 1.460 0.988 0.664 0.909 0.545 O 1.263 Z: 10 12.075 1.654 0.652 0.736 0.889 0.556 O 1.341 12 residues pruned to eliminate duplicates Z: 8 7.587 1.605 0.752 0.629 0.857 0.286 O 1.054 8 residues pruned to eliminate duplicates Z: 10 8.730 1.734 0.505 0.527 0.778 0.222 CB 1.396 10 residues pruned to eliminate duplicates Z: 20 6.422 1.592 0.337 0.426 0.632 0.316 CB 1.183 20 residues pruned to eliminate duplicates Z: 13 6.708 1.631 0.648 0.466 0.583 0.333 N 1.279 13 residues pruned to eliminate duplicates Z: 8 4.360 1.908 0.033 0.530 0.571 0.286 N 1.419 Z: 7 5.522 2.001 -0.148 0.533 0.833 0.167 CB 1.536 7 residues pruned to eliminate duplicates Z: 6 3.133 1.798 -0.115 0.334 0.800 0.400 O 1.320 6 residues pruned to eliminate duplicates Z: 26 11.687 1.893 0.275 0.477 0.680 0.280 N 1.458 40 residues pruned to eliminate duplicates Z: 7 2.845 1.505 0.149 0.593 0.833 0.333 CB 0.737 5 residues pruned to eliminate duplicates 6 1.885 1.549 0.501 0.583 0.800 0.400 CB 0.419 ? Z: 6 2.898 1.431 -0.001 0.659 1.000 0.800 O 0.782 Z: 7 4.914 1.535 0.547 0.692 0.667 0.500 CB 1.063 5 residues pruned to eliminate duplicates Z: 20 17.695 1.914 0.484 0.779 0.895 0.684 CB 1.249 27 residues pruned to eliminate duplicates Z: 15 15.718 1.877 0.412 0.827 0.857 0.643 CB 1.394 15 residues pruned to eliminate duplicates Z: 13 14.470 2.031 0.344 0.592 0.833 0.417 CB 1.682 13 residues pruned to eliminate duplicates Z: 13 12.489 1.977 0.286 0.640 0.833 0.500 CB 1.492 13 residues pruned to eliminate duplicates Z: 16 10.257 1.748 0.525 0.369 0.867 0.800 CB 1.319 16 residues pruned to eliminate duplicates Z: 13 13.323 1.949 0.463 0.681 0.833 0.667 N 1.371 13 residues pruned to eliminate duplicates Z: 13 14.510 1.967 0.577 0.626 0.750 0.417 N 1.599 13 residues pruned to eliminate duplicates Z: 20 8.431 1.916 0.269 0.417 0.684 0.368 CB 1.267 20 residues pruned to eliminate duplicates Z: 17 16.735 1.911 0.727 0.499 0.875 0.438 N 1.450 19 residues pruned to eliminate duplicates Z: 17 17.415 1.942 0.506 0.804 0.750 0.625 CB 1.522 18 residues pruned to eliminate duplicates Z: 15 19.348 1.934 0.471 0.811 0.929 0.714 N 1.492 15 residues pruned to eliminate duplicates Z: 8 4.425 1.923 0.406 0.234 0.571 0.143 CB 1.476 8 residues pruned to eliminate duplicates Z: 17 24.324 1.924 0.558 0.818 1.000 0.625 CB 1.538 16 residues pruned to eliminate duplicates Z: 20 21.456 1.893 0.612 0.757 0.842 0.526 CB 1.524 20 residues pruned to eliminate duplicates Z: 6 7.663 1.709 0.463 0.543 1.000 0.600 O 1.314 6 residues pruned to eliminate duplicates Z: 17 8.819 1.792 0.389 0.486 0.750 0.312 CB 1.197 17 residues pruned to eliminate duplicates Z: 20 21.048 1.877 0.549 0.759 0.947 0.632 CB 1.392 20 residues pruned to eliminate duplicates Z: 8 5.242 1.620 0.510 0.490 0.714 0.429 CB 1.145 8 residues pruned to eliminate duplicates Z: 12 4.480 1.741 0.360 0.469 0.455 0.091 CB 1.296 16 residues pruned to eliminate duplicates Z: 7 11.551 1.808 1.018 0.602 0.833 0.500 O 1.407 Z: 7 5.946 1.677 0.703 0.869 1.000 0.833 CB 0.621 6 residues pruned to eliminate duplicates Z: 9 8.924 1.706 0.565 0.778 1.000 0.750 CB 0.925 14 residues pruned to eliminate duplicates Z: 10 7.056 1.705 0.606 0.683 0.778 0.444 CB 0.933 9 residues pruned to eliminate duplicates Z: 7 4.478 1.503 0.257 0.509 0.833 0.667 CA 1.151 6 residues pruned to eliminate duplicates Z: 10 19.401 1.873 0.819 0.873 0.889 0.556 CB 1.556 Z: 10 9.618 1.778 0.501 0.744 0.778 0.667 O 1.242 10 residues pruned to eliminate duplicates Z: 19 12.512 1.964 0.501 0.282 0.778 0.278 CB 1.645 18 residues pruned to eliminate duplicates Z: 13 11.121 1.778 0.317 0.672 0.833 0.417 CB 1.405 10 residues pruned to eliminate duplicates Z: 11 9.881 1.709 0.419 0.666 0.800 0.400 CB 1.381 11 residues pruned to eliminate duplicates Z: 14 8.717 1.862 0.306 0.502 0.846 0.385 CB 1.173 14 residues pruned to eliminate duplicates Z: 11 10.839 1.775 0.314 0.729 0.800 0.600 O 1.495 11 residues pruned to eliminate duplicates Z: 7 5.912 1.572 0.637 0.519 0.833 0.333 O 1.105 Z: 15 8.661 1.756 0.560 0.657 0.643 0.357 CB 1.136 22 residues pruned to eliminate duplicates Z: 8 3.250 1.555 0.357 0.263 0.571 0.143 CB 1.336 Z: 8 7.528 1.404 0.892 0.698 0.857 0.143 CB 1.044 Z: 6 3.417 1.328 1.102 0.397 0.800 0.200 CB 0.762 6 residues pruned to eliminate duplicates Z: 7 4.509 1.943 -0.024 0.370 0.833 0.500 O 1.338 Z: 12 8.825 1.713 0.208 0.805 0.818 0.636 CB 1.204 7 residues pruned to eliminate duplicates Z: 12 11.087 1.714 0.294 0.676 0.909 0.455 CB 1.410 12 residues pruned to eliminate duplicates Z: 7 7.139 1.391 0.927 0.799 0.833 0.667 CB 1.004 7 residues pruned to eliminate duplicates Z: 13 11.981 1.695 0.846 0.633 0.833 0.500 CB 1.171 12 residues pruned to eliminate duplicates Z: 10 7.310 1.783 0.368 0.791 0.778 0.667 CB 0.995 10 residues pruned to eliminate duplicates Z: 12 7.636 1.805 0.471 0.425 0.636 0.455 CB 1.472 12 residues pruned to eliminate duplicates Z: 6 5.158 1.941 0.340 0.483 0.600 0.400 CB 1.504 13 residues pruned to eliminate duplicates Z: 8 9.293 1.852 0.473 0.777 0.714 0.571 N 1.411 8 residues pruned to eliminate duplicates Z: 12 7.070 1.798 0.381 0.349 0.636 0.364 N 1.589 Z: 8 8.997 1.745 0.523 0.814 0.857 0.714 CB 1.136 Z: 6 7.861 1.799 0.584 0.753 0.800 0.800 CB 1.230 6 residues pruned to eliminate duplicates Z: 6 9.829 1.888 0.308 0.636 1.000 0.800 N 1.567 Z: 7 8.624 1.699 1.101 0.690 0.833 0.333 CB 0.994 Z: 6 4.848 1.768 0.379 0.254 0.800 0.000 CB 1.474 6 residues pruned to eliminate duplicates Z: 9 2.899 1.742 -0.007 0.157 0.750 0.125 CB 1.203 9 residues pruned to eliminate duplicates Z: 10 3.432 1.751 0.071 0.188 0.778 0.444 CB 1.141 Z: 9 10.335 1.699 0.955 0.642 0.750 0.500 N 1.285 7 residues pruned to eliminate duplicates Z: 9 4.177 1.658 0.223 0.522 0.750 0.500 CB 0.949 9 residues pruned to eliminate duplicates Z: 7 8.077 1.823 0.360 0.646 1.000 0.667 CB 1.161 7 residues pruned to eliminate duplicates Z: 7 4.300 1.829 0.551 0.558 0.667 0.667 CB 0.877 Z: 7 5.319 1.727 0.606 0.836 0.833 0.333 CB 0.703 8 residues pruned to eliminate duplicates Z: 6 10.002 1.617 0.728 0.833 1.000 0.800 O 1.201 Z: 7 7.201 1.731 0.301 0.851 0.833 0.333 O 1.160 8 residues pruned to eliminate duplicates 119 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 10 E: 8 F: 19 G: 14 H: 14 I: 8 J: 8 K: 8 L: 12 CC for partial structure against native data = 12.52 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.299, Contrast = 0.485, Connect. = 0.647 for dens.mod. cycle 1 = 0.299, Contrast = 0.560, Connect. = 0.661 for dens.mod. cycle 2 = 0.299, Contrast = 0.595, Connect. = 0.693 for dens.mod. cycle 3 = 0.299, Contrast = 0.590, Connect. = 0.703 for dens.mod. cycle 4 = 0.299, Contrast = 0.589, Connect. = 0.708 for dens.mod. cycle 5 = 0.299, Contrast = 0.586, Connect. = 0.712 for dens.mod. cycle 6 = 0.299, Contrast = 0.586, Connect. = 0.716 for dens.mod. cycle 7 = 0.299, Contrast = 0.585, Connect. = 0.719 for dens.mod. cycle 8 = 0.299, Contrast = 0.584, Connect. = 0.721 for dens.mod. cycle 9 = 0.299, Contrast = 0.583, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1066 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 290 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 10.548 1.600 0.508 0.789 0.800 0.500 N 1.340 B: 12 6.641 1.962 0.234 0.324 0.818 0.545 CB 1.227 C: 7 3.176 1.516 0.744 0.297 0.500 0.333 N 1.230 D: 10 3.082 1.515 0.436 0.575 0.778 0.667 CB 0.565 E: 6 2.280 1.744 -0.427 0.429 0.800 0.800 N 1.373 F: 11 6.328 1.654 0.269 0.551 0.800 0.600 CB 1.134 G: 16 13.636 1.944 0.703 0.446 0.667 0.400 CB 1.687 11 residues pruned to eliminate duplicates H: 9 13.418 2.044 0.422 0.517 1.000 0.625 CB 1.605 I: 6 2.363 1.528 0.937 0.157 0.600 0.200 N 0.906 J: 7 6.792 1.834 -0.032 0.580 1.000 0.500 CB 1.446 18 residues pruned to eliminate duplicates K: 8 8.356 1.896 0.379 0.593 0.714 0.571 CB 1.548 L: 7 9.721 2.019 0.512 0.675 0.667 0.333 CB 1.659 M: 7 6.375 1.484 0.369 0.726 0.833 0.833 CB 1.253 N: 8 8.236 1.694 0.501 0.661 1.000 0.571 N 1.055 O: 6 9.065 1.678 1.056 0.508 1.000 0.400 CB 1.165 P: 7 6.034 1.631 0.274 0.681 0.833 0.667 C 1.205 Q: 8 8.269 1.716 0.672 0.695 0.714 0.571 CB 1.276 R: 7 6.694 1.743 0.510 0.526 0.833 0.500 CB 1.214 6 residues pruned to eliminate duplicates S: 9 5.542 1.888 0.230 0.725 0.625 0.500 CB 1.103 T: 6 6.005 1.755 0.103 0.783 1.000 0.800 CB 1.081 6 1.457 1.791 -0.130 0.181 0.600 0.200 CB 1.023 ? U: 6 3.801 1.762 0.304 0.353 0.600 0.600 N 1.446 V: 8 2.821 1.801 -0.034 0.451 0.571 0.429 CB 1.128 W: 6 5.733 1.655 0.707 0.697 1.000 0.600 CB 0.758 X: 12 5.335 1.675 0.364 0.426 0.636 0.364 CB 1.195 Y: 14 5.009 1.802 0.361 0.256 0.692 0.231 CB 1.081 Z: 14 11.089 1.738 0.477 0.483 0.846 0.308 N 1.440 Z: 14 10.567 1.956 0.376 0.376 0.769 0.231 CB 1.617 13 residues pruned to eliminate duplicates Z: 6 8.088 1.630 0.825 0.744 0.800 0.800 O 1.222 10 residues pruned to eliminate duplicates Z: 7 2.630 1.739 0.305 0.249 0.500 0.500 N 1.263 Z: 7 3.748 1.819 0.291 0.267 0.667 0.167 CB 1.275 Z: 8 3.280 1.714 0.124 0.316 0.857 0.429 CB 0.920 Z: 9 3.047 1.678 0.049 0.173 0.750 0.500 CB 1.212 6 1.668 1.535 0.491 0.138 0.600 0.400 CB 0.852 ? Z: 7 3.940 1.367 0.423 0.414 0.833 0.667 CB 1.086 Z: 10 3.857 1.580 -0.031 0.581 0.778 0.444 CB 1.000 Z: 7 5.606 1.935 0.591 0.569 0.500 0.333 CB 1.391 Z: 8 4.804 1.564 0.282 0.716 0.857 0.429 CB 0.869 Z: 8 5.207 1.751 0.607 0.417 0.857 0.571 CB 0.889 Z: 11 6.470 1.722 0.405 0.293 0.800 0.300 CB 1.333 Z: 7 8.489 1.939 0.109 0.797 0.833 0.833 O 1.491 Z: 13 6.152 1.887 0.094 0.360 0.750 0.250 CB 1.333 Z: 7 3.534 1.271 0.892 0.280 0.833 0.667 N 0.923 Z: 6 2.162 1.631 0.466 0.100 0.600 0.200 N 1.123 Z: 7 3.800 1.411 0.210 0.540 0.833 0.500 CB 1.049 Z: 8 4.729 1.719 0.181 0.316 0.714 0.571 N 1.509 Z: 8 2.718 2.011 -0.158 0.243 0.714 0.429 CB 1.143 6 1.763 1.332 0.056 0.445 0.800 0.400 CB 0.741 ? Z: 12 4.751 1.750 0.274 0.291 0.727 0.455 CB 1.117 Z: 6 3.825 1.254 0.700 0.463 1.000 0.400 O 0.833 Z: 6 2.320 1.497 0.152 0.383 0.600 0.400 CB 1.135 Z: 10 8.895 1.842 0.197 0.666 0.778 0.333 O 1.482 7 residues pruned to eliminate duplicates Z: 13 9.067 1.836 0.512 0.325 0.750 0.417 O 1.523 Z: 7 6.863 1.844 0.394 0.751 0.667 0.167 CB 1.307 Z: 10 3.084 1.530 0.222 0.337 0.667 0.222 CB 0.985 Z: 8 7.588 1.981 0.735 0.287 0.714 0.286 N 1.484 8 residues pruned to eliminate duplicates Z: 6 5.502 1.530 0.253 0.656 0.800 0.800 CB 1.388 Z: 6 5.882 1.594 0.975 0.824 1.000 0.400 CB 0.631 5 residues pruned to eliminate duplicates Z: 9 2.901 1.316 0.175 0.428 0.750 0.375 N 0.953 Z: 6 2.391 1.345 0.325 0.333 0.800 0.400 O 0.901 Z: 9 3.825 1.586 0.722 0.243 0.625 0.250 CB 1.066 Z: 7 2.783 1.974 -0.178 0.263 0.833 0.500 CB 1.101 Z: 6 2.638 1.696 -0.366 0.483 1.000 0.600 CB 1.115 6 residues pruned to eliminate duplicates Z: 9 4.403 1.558 0.336 0.526 0.875 0.500 CB 0.833 9 residues pruned to eliminate duplicates 7 1.549 1.356 0.349 0.241 0.500 0.333 CB 0.933 ? Z: 9 5.968 1.554 0.713 0.418 0.750 0.500 O 1.151 Z: 6 7.588 1.562 0.747 0.824 0.800 0.800 CB 1.174 Z: 12 6.167 1.817 0.305 0.342 0.727 0.273 CB 1.281 12 residues pruned to eliminate duplicates Z: 11 5.078 1.666 0.484 0.326 0.700 0.400 CB 1.122 10 residues pruned to eliminate duplicates Z: 7 2.410 1.508 0.399 0.247 0.500 0.500 CB 1.249 Z: 7 3.730 1.493 1.038 0.380 0.667 0.333 N 0.854 6 1.756 1.534 0.258 0.320 0.600 0.600 CB 0.827 ? Z: 10 6.837 1.569 0.566 0.429 0.778 0.444 O 1.283 10 residues pruned to eliminate duplicates Z: 11 5.627 1.840 0.160 0.431 0.800 0.300 CB 1.119 6 1.849 1.366 0.560 0.100 0.600 0.400 CB 1.078 ? 6 1.552 1.274 0.279 0.463 0.400 0.400 CB 1.106 ? Z: 6 3.964 1.773 0.501 0.108 0.800 0.400 N 1.368 Using tripeptides from previous cycle as seeds Z: 6 2.396 2.019 -0.158 0.267 0.800 0.400 CB 1.026 Z: 7 3.244 1.562 0.238 0.452 0.667 0.500 CB 1.079 Z: 10 10.170 1.709 0.882 0.575 0.778 0.556 O 1.261 8 residues pruned to eliminate duplicates Z: 10 11.763 1.573 0.651 0.836 1.000 0.889 O 1.130 11 residues pruned to eliminate duplicates Z: 8 8.606 1.985 0.488 0.594 0.714 0.429 O 1.410 8 residues pruned to eliminate duplicates Z: 9 12.593 2.029 0.631 0.567 0.750 0.625 CB 1.682 7 residues pruned to eliminate duplicates Z: 11 8.352 1.849 0.327 0.619 0.800 0.400 CB 1.202 9 residues pruned to eliminate duplicates Z: 7 3.565 1.531 -0.147 0.735 0.833 0.500 CB 1.083 7 residues pruned to eliminate duplicates Z: 12 10.833 1.687 0.311 0.726 0.909 0.818 O 1.325 12 residues pruned to eliminate duplicates Z: 7 6.495 1.491 0.288 0.804 0.833 0.667 O 1.271 6 residues pruned to eliminate duplicates Z: 7 4.691 1.358 0.636 0.709 0.833 0.667 O 0.855 Z: 8 8.736 1.452 0.622 0.638 1.000 0.429 CB 1.233 Z: 6 3.984 1.255 0.549 0.711 0.800 0.600 N 0.946 6 residues pruned to eliminate duplicates Z: 11 6.571 1.818 0.332 0.496 0.700 0.400 N 1.231 11 residues pruned to eliminate duplicates Z: 11 12.906 1.605 0.682 0.829 1.000 0.700 O 1.137 11 residues pruned to eliminate duplicates Z: 13 10.890 1.694 0.834 0.521 0.750 0.500 CB 1.322 13 residues pruned to eliminate duplicates Z: 12 10.412 1.930 0.416 0.554 0.727 0.455 CB 1.499 Z: 11 16.490 1.779 0.566 0.871 1.000 1.000 CB 1.364 34 residues pruned to eliminate duplicates Z: 10 9.292 1.761 0.605 0.689 0.667 0.444 O 1.382 10 residues pruned to eliminate duplicates Z: 8 7.929 1.837 0.541 0.653 0.857 0.714 N 1.071 8 residues pruned to eliminate duplicates Z: 14 7.306 1.793 0.469 0.374 0.615 0.308 CB 1.431 14 residues pruned to eliminate duplicates Z: 13 6.848 1.832 0.469 0.498 0.667 0.250 CB 1.104 12 residues pruned to eliminate duplicates Z: 17 16.641 1.650 0.696 0.793 0.938 0.500 O 1.227 31 residues pruned to eliminate duplicates Z: 7 9.292 1.808 0.537 0.656 0.833 0.500 CB 1.417 7 residues pruned to eliminate duplicates Z: 9 4.217 1.742 0.077 0.277 0.750 0.375 N 1.363 9 residues pruned to eliminate duplicates Z: 11 8.414 1.760 0.784 0.381 0.700 0.100 CB 1.373 11 residues pruned to eliminate duplicates Z: 8 8.245 1.838 0.534 0.590 0.714 0.286 CB 1.420 8 residues pruned to eliminate duplicates Z: 7 5.764 1.949 0.215 0.521 0.667 0.333 CB 1.460 7 residues pruned to eliminate duplicates Z: 14 7.491 1.682 0.419 0.450 0.769 0.231 CB 1.190 14 residues pruned to eliminate duplicates Z: 9 11.111 1.654 0.522 0.709 1.000 0.500 CB 1.291 8 residues pruned to eliminate duplicates Z: 9 9.357 1.739 0.514 0.715 0.875 0.625 CB 1.182 Z: 7 9.040 1.853 0.263 0.816 1.000 0.667 CB 1.199 12 residues pruned to eliminate duplicates Z: 6 5.320 1.876 0.692 0.644 0.800 0.600 CB 0.819 6 residues pruned to eliminate duplicates Z: 8 5.272 1.950 0.693 0.427 0.714 0.286 CB 0.912 8 residues pruned to eliminate duplicates Z: 11 9.639 1.920 0.638 0.703 0.800 0.500 CB 1.007 11 residues pruned to eliminate duplicates Z: 13 6.472 1.815 0.565 0.397 0.583 0.417 CB 1.257 17 residues pruned to eliminate duplicates Z: 8 7.909 1.598 0.547 0.545 1.000 0.429 CB 1.157 8 residues pruned to eliminate duplicates Z: 8 6.358 1.498 0.815 0.564 0.714 0.714 CB 1.163 7 residues pruned to eliminate duplicates Z: 9 8.015 1.743 0.461 0.563 0.875 0.125 CB 1.196 Z: 11 15.149 1.991 0.429 0.743 0.900 0.600 O 1.505 11 residues pruned to eliminate duplicates Z: 17 19.560 1.980 0.768 0.542 0.812 0.500 N 1.649 7 residues pruned to eliminate duplicates Z: 9 13.256 1.755 0.699 0.826 0.875 0.750 O 1.354 9 residues pruned to eliminate duplicates Z: 20 16.411 2.040 0.537 0.585 0.737 0.526 CB 1.502 53 residues pruned to eliminate duplicates Z: 11 13.229 1.684 0.328 0.826 1.000 0.800 O 1.410 24 residues pruned to eliminate duplicates Z: 7 15.190 2.076 0.365 0.821 1.000 0.500 O 1.657 7 residues pruned to eliminate duplicates Z: 18 14.375 1.944 0.546 0.571 0.706 0.235 CB 1.535 18 residues pruned to eliminate duplicates Z: 16 10.480 1.978 0.526 0.308 0.667 0.133 N 1.663 16 residues pruned to eliminate duplicates Z: 19 11.467 2.004 0.411 0.335 0.667 0.056 N 1.718 19 residues pruned to eliminate duplicates Z: 19 12.559 2.001 0.416 0.470 0.611 0.278 N 1.762 19 residues pruned to eliminate duplicates Z: 21 10.481 1.846 0.299 0.332 0.800 0.250 CB 1.469 21 residues pruned to eliminate duplicates Z: 8 4.873 1.513 0.689 0.317 0.714 0.143 CB 1.235 Z: 6 4.266 1.520 0.591 0.615 0.600 0.000 N 1.179 6 residues pruned to eliminate duplicates Z: 7 5.045 1.873 0.194 0.596 0.667 0.333 CB 1.261 Z: 10 6.372 1.557 0.388 0.650 0.778 0.444 CB 1.099 17 residues pruned to eliminate duplicates Z: 12 8.925 1.591 0.893 0.556 0.727 0.545 CB 1.163 Z: 6 6.284 1.767 0.024 0.638 1.000 0.400 CB 1.366 Z: 8 4.326 1.703 0.413 0.476 0.571 0.429 CB 1.218 8 residues pruned to eliminate duplicates Z: 6 3.736 1.563 0.586 0.651 0.600 0.400 C 0.976 Z: 8 9.128 1.821 0.184 0.679 1.000 0.857 CB 1.357 Z: 7 6.323 1.733 0.448 0.728 0.833 0.667 CB 1.005 7 residues pruned to eliminate duplicates Z: 7 6.176 1.822 0.268 0.624 0.667 0.500 N 1.457 7 residues pruned to eliminate duplicates Z: 6 5.461 2.005 0.395 0.442 0.600 0.400 O 1.544 6 residues pruned to eliminate duplicates Z: 7 5.593 1.901 0.288 0.469 0.667 0.500 CB 1.443 7 residues pruned to eliminate duplicates Z: 8 6.177 1.756 0.397 0.500 0.714 0.429 CB 1.333 8 residues pruned to eliminate duplicates Z: 9 4.417 1.879 -0.060 0.446 0.750 0.375 CB 1.247 Z: 7 5.066 1.618 0.155 0.695 1.000 0.667 CB 0.926 6 residues pruned to eliminate duplicates Z: 6 7.242 1.811 0.103 0.785 1.000 0.600 CB 1.261 6 residues pruned to eliminate duplicates Z: 9 4.194 1.745 0.195 0.233 0.750 0.375 N 1.293 15 residues pruned to eliminate duplicates Z: 6 6.152 1.995 0.489 0.525 0.600 0.200 CB 1.505 6 residues pruned to eliminate duplicates Z: 9 5.066 1.670 0.606 0.590 0.500 0.250 N 1.225 Z: 9 5.316 1.587 0.683 0.662 0.500 0.250 CB 1.212 18 residues pruned to eliminate duplicates Z: 6 8.989 1.926 0.858 0.726 0.600 0.400 CB 1.526 120 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 15 D: 8 E: 21 F: 15 G: 19 H: 8 I: 8 J: 6 K: 7 CC for partial structure against native data = 13.23 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.299, Contrast = 0.507, Connect. = 0.648 for dens.mod. cycle 1 = 0.299, Contrast = 0.591, Connect. = 0.669 for dens.mod. cycle 2 = 0.299, Contrast = 0.617, Connect. = 0.699 for dens.mod. cycle 3 = 0.299, Contrast = 0.608, Connect. = 0.706 for dens.mod. cycle 4 = 0.299, Contrast = 0.604, Connect. = 0.710 for dens.mod. cycle 5 = 0.299, Contrast = 0.601, Connect. = 0.715 for dens.mod. cycle 6 = 0.299, Contrast = 0.598, Connect. = 0.717 for dens.mod. cycle 7 = 0.299, Contrast = 0.595, Connect. = 0.720 for dens.mod. cycle 8 = 0.299, Contrast = 0.593, Connect. = 0.722 for dens.mod. cycle 9 = 0.299, Contrast = 0.592, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1031 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 286 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 6 1.641 1.711 0.676 0.294 0.400 0.400 CB 0.806 ? A: 15 10.038 1.773 0.465 0.667 0.714 0.429 O 1.240 B: 9 3.037 1.790 0.013 0.296 0.625 0.625 CB 1.190 C: 9 6.399 1.571 1.223 0.439 0.750 0.500 CB 0.920 D: 8 2.554 1.666 0.203 0.260 0.571 0.286 CB 1.108 E: 10 8.486 1.892 0.431 0.735 0.667 0.556 CB 1.270 F: 9 2.727 1.647 0.010 0.275 0.625 0.375 CB 1.196 G: 8 3.610 1.823 0.366 0.389 0.714 0.429 CB 0.862 H: 7 4.583 1.554 0.220 0.506 1.000 0.333 CB 0.980 I: 8 8.816 2.068 0.216 0.880 1.000 0.857 CB 0.960 J: 7 7.199 1.908 0.042 0.542 1.000 0.500 N 1.419 K: 8 2.549 1.600 0.110 0.183 0.571 0.286 CB 1.390 L: 11 6.668 1.560 0.429 0.351 0.900 0.300 CB 1.235 M: 18 9.533 2.025 0.076 0.396 0.706 0.353 CB 1.679 N: 13 7.346 1.781 0.362 0.437 0.667 0.500 N 1.400 O: 6 2.733 1.848 0.170 0.411 0.400 0.400 N 1.550 P: 8 3.466 1.679 0.182 0.321 0.571 0.143 CB 1.407 Q: 19 8.162 1.726 0.451 0.304 0.778 0.278 CB 1.228 30 residues pruned to eliminate duplicates R: 9 12.264 1.601 0.831 0.829 0.875 0.750 CB 1.272 S: 6 4.935 2.064 0.207 0.295 0.600 0.600 CB 1.857 T: 6 4.939 1.671 0.417 0.450 0.800 0.600 O 1.228 6 residues pruned to eliminate duplicates U: 21 10.341 1.826 0.495 0.305 0.750 0.350 CB 1.403 19 residues pruned to eliminate duplicates V: 8 5.141 1.788 0.044 0.417 0.857 0.429 N 1.325 W: 6 2.708 1.629 0.672 0.423 0.600 0.600 CB 0.803 X: 8 5.965 1.911 0.158 0.338 0.857 0.571 N 1.419 Y: 8 5.699 1.858 0.750 0.328 0.571 0.429 CB 1.400 6 1.611 1.653 0.028 0.278 0.800 0.400 CB 0.681 ? Z: 9 10.642 1.742 0.942 0.639 0.875 0.500 N 1.116 Z: 10 4.703 1.896 0.116 0.474 0.778 0.444 CB 0.978 10 residues pruned to eliminate duplicates Z: 6 4.067 1.558 0.388 0.457 0.800 0.400 O 1.098 Z: 7 5.950 1.401 0.514 0.754 0.833 0.833 CB 1.096 Z: 6 5.440 1.672 0.711 0.297 0.800 0.600 N 1.333 Z: 8 6.138 1.707 0.440 0.387 0.857 0.429 N 1.241 8 residues pruned to eliminate duplicates Z: 9 4.866 1.365 0.568 0.622 0.875 0.625 CB 0.819 Z: 7 3.473 1.841 0.363 0.406 0.500 0.333 CB 1.248 Z: 7 4.969 1.427 0.278 0.667 0.833 0.333 N 1.143 9 1.973 1.475 0.014 0.325 0.500 0.375 CB 1.131 ? Z: 7 5.700 1.738 0.109 0.458 0.833 0.833 C 1.511 6 1.559 1.249 0.126 0.350 0.600 0.400 CB 0.972 ? Z: 6 8.093 2.209 0.348 0.695 0.800 0.800 CB 1.272 Z: 7 3.728 1.656 0.133 0.333 0.667 0.500 CB 1.461 Z: 9 5.651 1.582 0.530 0.226 0.750 0.500 O 1.516 Z: 6 2.095 1.642 0.152 0.314 0.600 0.400 CB 1.015 Z: 16 9.061 1.814 0.609 0.344 0.733 0.333 CB 1.295 17 residues pruned to eliminate duplicates Z: 6 3.171 1.484 0.508 0.468 0.600 0.400 N 1.091 7 1.904 1.301 0.038 0.560 0.667 0.667 CB 0.815 ? Z: 9 7.025 1.975 0.183 0.621 0.875 0.375 CB 1.084 Z: 10 4.006 1.572 0.264 0.399 0.667 0.333 CB 1.121 10 residues pruned to eliminate duplicates Z: 6 3.808 1.625 0.481 0.574 0.800 0.800 O 0.824 Z: 8 7.702 2.055 0.421 0.488 0.714 0.571 CB 1.412 Z: 7 10.141 1.650 0.709 0.734 1.000 0.167 CB 1.190 Z: 7 2.856 1.330 0.254 0.428 0.667 0.333 CB 1.130 Z: 6 6.939 1.337 0.893 0.720 1.000 0.600 N 1.005 7 1.526 1.220 -0.163 0.617 0.667 0.500 N 0.820 ? Z: 6 2.340 1.371 0.324 0.378 0.600 0.400 CB 1.095 6 1.536 1.265 0.678 0.297 0.400 0.400 C 1.015 ? Z: 10 4.148 1.578 0.284 0.188 0.778 0.556 CB 1.275 Z: 8 3.230 1.588 0.059 0.305 0.714 0.429 N 1.263 Z: 13 5.931 1.655 0.374 0.407 0.750 0.417 N 1.107 8 residues pruned to eliminate duplicates Z: 6 2.851 1.305 0.567 0.486 0.600 0.600 O 1.054 Z: 6 3.896 1.352 0.498 0.590 0.800 0.800 O 0.986 7 1.583 1.643 0.242 0.250 0.500 0.333 CB 0.844 ? Z: 6 3.150 1.872 0.003 0.334 0.800 0.400 CB 1.125 Z: 11 7.693 1.772 0.325 0.477 0.900 0.700 CB 1.178 14 residues pruned to eliminate duplicates Z: 8 11.405 2.014 0.564 0.739 0.714 0.571 N 1.547 Z: 6 2.685 1.717 -0.197 0.324 0.800 0.600 CB 1.322 Z: 6 3.830 1.143 0.561 0.589 1.000 0.600 O 0.881 Z: 7 9.253 1.847 0.666 0.618 0.833 0.667 CB 1.317 Using tripeptides from previous cycle as seeds Z: 7 4.572 1.723 0.371 0.307 0.833 0.167 CB 1.174 Z: 6 9.982 1.628 0.846 0.821 1.000 0.800 CB 1.124 Z: 6 7.027 1.615 0.763 0.846 0.800 0.800 O 1.025 6 residues pruned to eliminate duplicates Z: 10 15.034 1.853 0.488 0.802 0.889 0.778 O 1.570 Z: 13 10.120 1.817 0.287 0.632 0.917 0.750 O 1.203 23 residues pruned to eliminate duplicates Z: 11 13.094 1.801 0.372 0.769 1.000 0.700 CB 1.321 11 residues pruned to eliminate duplicates Z: 13 11.435 1.929 0.544 0.551 0.750 0.417 CB 1.406 15 residues pruned to eliminate duplicates Z: 11 18.057 1.764 0.646 0.840 1.000 0.900 O 1.468 17 residues pruned to eliminate duplicates Z: 17 15.400 1.702 0.602 0.711 0.938 0.750 CB 1.244 15 residues pruned to eliminate duplicates Z: 11 10.927 1.809 0.309 0.785 0.900 0.500 CB 1.261 11 residues pruned to eliminate duplicates Z: 13 8.609 1.971 0.332 0.426 0.750 0.500 CB 1.363 13 residues pruned to eliminate duplicates Z: 13 12.949 1.889 0.395 0.539 0.917 0.667 CB 1.489 13 residues pruned to eliminate duplicates Z: 14 12.935 1.771 0.485 0.622 0.923 0.769 O 1.317 14 residues pruned to eliminate duplicates Z: 14 14.210 1.813 0.442 0.674 0.923 0.615 CB 1.391 14 residues pruned to eliminate duplicates Z: 15 13.375 1.803 0.444 0.754 0.857 0.571 CB 1.277 15 residues pruned to eliminate duplicates Z: 13 7.747 1.846 0.287 0.416 0.833 0.667 CB 1.233 13 residues pruned to eliminate duplicates Z: 8 3.617 1.509 0.488 0.235 0.714 0.286 CB 1.160 Z: 7 5.490 1.367 0.348 0.689 0.833 0.500 O 1.227 6 residues pruned to eliminate duplicates Z: 10 8.176 1.539 0.548 0.821 0.889 0.889 O 0.975 Z: 10 12.365 1.636 0.493 0.865 1.000 0.889 CB 1.237 16 residues pruned to eliminate duplicates Z: 8 10.533 1.762 0.411 0.844 1.000 0.857 CB 1.191 8 residues pruned to eliminate duplicates Z: 11 11.758 1.716 0.463 0.650 0.900 0.700 O 1.431 12 residues pruned to eliminate duplicates Z: 6 5.147 1.583 0.629 0.621 0.800 0.400 O 0.995 6 residues pruned to eliminate duplicates Z: 6 5.388 1.656 0.409 0.785 0.800 0.600 CB 1.004 6 residues pruned to eliminate duplicates Z: 6 3.398 1.870 0.544 0.509 0.600 0.400 CB 0.869 Z: 9 13.368 1.669 0.617 0.717 1.000 0.625 O 1.440 Z: 16 8.936 1.712 0.308 0.668 0.800 0.333 O 1.103 29 residues pruned to eliminate duplicates Z: 9 7.857 1.595 0.628 0.764 0.750 0.500 N 1.129 9 residues pruned to eliminate duplicates Z: 11 9.182 1.756 0.346 0.429 0.900 0.200 CB 1.469 13 residues pruned to eliminate duplicates Z: 9 10.399 1.674 0.749 0.641 0.750 0.250 N 1.467 9 residues pruned to eliminate duplicates Z: 10 8.714 1.658 0.560 0.584 0.778 0.222 O 1.332 10 residues pruned to eliminate duplicates Z: 11 7.293 1.871 0.389 0.410 0.700 0.100 CB 1.394 11 residues pruned to eliminate duplicates Z: 15 12.338 1.751 0.373 0.534 0.929 0.357 N 1.429 15 residues pruned to eliminate duplicates Z: 10 9.404 1.948 0.611 0.616 0.667 0.222 CB 1.343 10 residues pruned to eliminate duplicates Z: 9 7.565 1.922 0.790 0.588 0.750 0.375 CB 0.953 9 residues pruned to eliminate duplicates Z: 10 5.180 1.819 0.654 0.378 0.667 0.111 CB 0.981 10 residues pruned to eliminate duplicates Z: 9 12.334 2.060 0.274 0.588 0.875 0.375 CB 1.746 8 residues pruned to eliminate duplicates Z: 7 6.546 1.426 0.878 0.735 0.833 0.333 CB 0.970 7 residues pruned to eliminate duplicates Z: 10 5.707 1.925 0.498 0.323 0.667 0.000 CB 1.203 10 residues pruned to eliminate duplicates Z: 9 7.978 1.750 0.623 0.615 0.875 0.750 CB 1.018 Z: 14 9.876 1.529 0.630 0.723 0.846 0.615 CB 1.062 9 residues pruned to eliminate duplicates Z: 11 9.646 1.636 0.675 0.766 1.000 0.500 CB 0.879 13 residues pruned to eliminate duplicates Z: 9 4.047 1.569 0.266 0.639 0.875 0.625 CB 0.723 9 residues pruned to eliminate duplicates Z: 8 5.388 1.603 0.836 0.348 0.714 0.286 N 1.142 Z: 9 9.046 1.425 0.687 0.739 1.000 0.500 CB 1.073 Z: 9 6.338 1.598 0.320 0.798 0.750 0.750 CB 1.092 9 residues pruned to eliminate duplicates Z: 8 8.772 2.003 0.309 0.541 0.714 0.286 CB 1.701 Z: 10 5.234 1.724 0.580 0.523 0.556 0.222 CB 1.128 10 residues pruned to eliminate duplicates Z: 7 6.420 1.958 0.713 0.601 0.500 0.333 CB 1.418 7 residues pruned to eliminate duplicates Z: 7 3.199 1.866 0.233 0.334 0.500 0.167 N 1.360 7 residues pruned to eliminate duplicates Z: 17 13.306 1.936 0.349 0.371 0.938 0.250 N 1.560 8 residues pruned to eliminate duplicates Z: 11 13.433 1.908 0.343 0.745 0.900 0.600 CB 1.479 18 residues pruned to eliminate duplicates Z: 9 13.577 2.031 0.423 0.739 0.750 0.500 CB 1.788 9 residues pruned to eliminate duplicates Z: 19 13.910 2.004 0.354 0.427 0.833 0.444 CB 1.564 19 residues pruned to eliminate duplicates Z: 10 14.049 2.091 0.263 0.760 1.000 0.556 CB 1.408 11 residues pruned to eliminate duplicates Z: 10 11.673 2.023 0.512 0.756 0.778 0.444 CB 1.303 10 residues pruned to eliminate duplicates Z: 18 8.486 1.906 0.378 0.405 0.588 0.412 CB 1.472 18 residues pruned to eliminate duplicates Z: 17 9.686 1.886 0.511 0.356 0.688 0.375 O 1.443 17 residues pruned to eliminate duplicates Z: 14 13.036 2.004 0.286 0.505 0.846 0.538 O 1.650 20 residues pruned to eliminate duplicates Z: 10 11.982 1.922 0.092 0.731 1.000 0.556 O 1.545 10 residues pruned to eliminate duplicates Z: 6 4.376 1.644 0.332 0.386 0.800 0.200 CB 1.260 6 residues pruned to eliminate duplicates 6 0.817 1.382 0.432 0.100 0.400 0.000 CB 0.769 ? Z: 7 7.593 1.865 0.508 0.430 0.833 0.333 N 1.423 Z: 6 3.237 1.525 0.397 0.597 0.800 0.400 CB 0.774 6 residues pruned to eliminate duplicates Z: 9 9.538 1.614 0.609 0.767 1.000 0.875 O 1.025 7 residues pruned to eliminate duplicates Z: 9 6.859 1.686 0.503 0.582 1.000 0.875 O 0.885 9 residues pruned to eliminate duplicates Z: 7 5.382 1.874 0.239 0.437 0.833 0.333 O 1.211 7 residues pruned to eliminate duplicates Z: 8 2.863 1.600 0.152 0.449 0.571 0.143 CB 1.083 135 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 6 D: 7 E: 6 F: 16 G: 8 H: 21 I: 12 J: 20 K: 8 L: 15 CC for partial structure against native data = 13.78 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.299, Contrast = 0.487, Connect. = 0.648 for dens.mod. cycle 1 = 0.299, Contrast = 0.565, Connect. = 0.669 for dens.mod. cycle 2 = 0.299, Contrast = 0.601, Connect. = 0.697 for dens.mod. cycle 3 = 0.299, Contrast = 0.598, Connect. = 0.703 for dens.mod. cycle 4 = 0.299, Contrast = 0.597, Connect. = 0.709 for dens.mod. cycle 5 = 0.299, Contrast = 0.596, Connect. = 0.713 for dens.mod. cycle 6 = 0.299, Contrast = 0.595, Connect. = 0.715 for dens.mod. cycle 7 = 0.299, Contrast = 0.593, Connect. = 0.718 for dens.mod. cycle 8 = 0.299, Contrast = 0.592, Connect. = 0.719 for dens.mod. cycle 9 = 0.299, Contrast = 0.590, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1034 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 303 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 8.403 1.876 0.858 0.355 0.714 0.286 N 1.493 B: 9 9.590 2.048 0.444 0.621 0.750 0.625 CB 1.364 C: 6 5.973 1.727 0.691 0.848 1.000 1.000 CB 0.679 D: 6 9.307 2.091 0.218 0.675 0.800 0.600 N 1.738 E: 12 7.843 1.749 0.451 0.290 0.818 0.545 N 1.441 F: 7 3.371 1.677 0.379 0.399 0.667 0.500 N 0.993 G: 9 4.176 1.973 0.271 0.253 0.500 0.250 N 1.564 H: 7 6.484 1.955 0.418 0.341 0.667 0.500 CB 1.703 I: 7 7.710 2.086 0.346 0.519 1.000 0.833 CB 1.100 J: 10 7.032 1.774 0.425 0.630 0.778 0.556 CB 1.055 K: 10 4.798 1.943 0.348 0.235 0.556 0.333 CB 1.496 L: 13 7.384 1.440 0.570 0.683 0.667 0.583 CB 1.195 M: 8 3.325 1.579 0.295 0.290 0.714 0.429 CB 1.090 N: 6 3.376 1.591 0.442 0.370 0.600 0.400 CB 1.260 O: 6 6.234 1.852 0.388 0.311 0.800 0.600 O 1.672 P: 9 5.278 1.953 0.018 0.450 0.750 0.375 CB 1.317 Q: 11 6.095 1.837 0.522 0.320 0.600 0.300 N 1.401 2 residues pruned to eliminate duplicates R: 11 7.380 1.526 0.195 0.746 0.900 0.700 CB 1.141 S: 11 8.105 1.859 0.655 0.501 0.600 0.400 N 1.387 T: 8 3.314 1.678 0.008 0.294 0.714 0.429 CB 1.305 U: 10 4.701 1.759 0.583 0.161 0.667 0.444 CB 1.277 V: 6 4.180 1.520 0.451 0.296 0.800 0.600 O 1.331 W: 7 5.362 1.963 0.133 0.366 0.667 0.333 CB 1.705 X: 9 7.610 1.447 0.625 0.607 0.875 0.500 CB 1.181 6 residues pruned to eliminate duplicates Y: 6 2.688 1.352 1.282 0.334 0.600 0.200 N 0.779 Z: 9 3.744 1.660 0.580 0.272 0.500 0.500 CB 1.307 Z: 7 4.693 1.335 0.589 0.721 0.833 0.667 O 0.887 Z: 13 3.094 1.574 0.524 0.194 0.500 0.333 CB 1.072 Z: 6 9.003 1.979 0.524 0.689 1.000 0.800 CB 1.123 Z: 9 5.432 1.747 0.879 0.333 0.750 0.250 CB 0.936 Z: 6 5.752 1.649 0.699 0.428 0.800 0.800 O 1.236 Z: 6 4.738 1.783 -0.035 0.663 1.000 0.800 CB 1.058 6 residues pruned to eliminate duplicates Z: 6 8.494 1.944 0.243 0.413 1.000 0.400 O 1.722 Z: 12 8.290 1.803 0.513 0.444 0.636 0.273 CB 1.526 12 residues pruned to eliminate duplicates Z: 6 3.567 1.634 0.202 0.592 0.800 0.800 CB 0.929 Z: 7 2.945 1.693 0.321 0.317 0.833 0.667 CB 0.790 Z: 11 7.515 1.792 0.138 0.691 0.700 0.300 O 1.397 Z: 7 3.455 1.626 0.483 0.602 0.667 0.500 CB 0.796 Z: 6 6.838 1.839 1.135 0.367 0.600 0.200 CB 1.497 Z: 6 3.480 1.600 0.018 0.443 0.800 0.600 O 1.266 Z: 9 5.167 1.630 0.513 0.260 0.750 0.500 CB 1.301 Z: 6 4.582 1.786 0.022 0.474 0.800 0.800 CB 1.440 Z: 7 3.594 1.685 0.451 0.374 0.667 0.500 CB 1.030 Z: 14 10.829 1.912 0.522 0.372 0.769 0.462 O 1.538 5 residues pruned to eliminate duplicates 6 1.177 1.636 0.159 0.202 0.400 0.200 CB 0.989 ? Z: 9 6.790 1.539 0.662 0.595 0.750 0.375 N 1.143 Z: 6 2.390 1.371 0.108 0.347 1.000 0.600 N 0.831 Z: 11 7.010 1.753 0.376 0.407 0.700 0.500 CB 1.447 6 1.979 1.577 -0.020 0.300 1.000 0.600 CB 0.716 ? Z: 6 3.340 1.407 0.477 0.347 1.000 0.600 CB 0.849 Z: 7 3.331 1.543 0.300 0.242 0.833 0.500 C 1.097 Z: 13 5.374 1.775 0.824 0.427 0.500 0.167 N 1.034 13 residues pruned to eliminate duplicates Z: 6 2.975 1.590 -0.086 0.381 0.800 0.600 N 1.299 Z: 7 2.669 1.562 0.533 0.683 0.667 0.500 CB 0.577 Z: 10 3.302 1.498 0.214 0.320 0.667 0.444 CB 1.107 6 residues pruned to eliminate duplicates Z: 7 3.423 1.577 0.389 0.525 0.667 0.667 CB 0.934 Z: 6 3.893 1.749 0.244 0.446 0.800 0.400 O 1.057 5 residues pruned to eliminate duplicates Z: 13 6.562 1.736 0.420 0.466 0.750 0.333 CB 1.060 10 residues pruned to eliminate duplicates Z: 6 2.890 1.553 0.084 0.461 0.800 0.600 CB 0.998 Z: 10 6.339 1.859 0.504 0.265 0.667 0.333 CB 1.482 Z: 6 4.264 1.519 0.745 0.287 0.800 0.400 CB 1.142 Z: 13 7.215 1.462 0.644 0.491 0.833 0.167 N 1.048 6 1.337 1.237 0.160 0.421 0.800 0.600 O 0.566 ? Z: 6 3.425 1.737 0.451 0.403 0.600 0.600 N 1.121 Z: 6 5.645 1.544 0.468 0.433 1.000 0.600 N 1.194 Z: 11 3.682 1.718 0.450 0.371 0.600 0.300 CB 0.895 Z: 8 2.666 1.524 -0.281 0.393 0.857 0.429 CB 1.201 Z: 6 4.487 1.497 0.271 0.444 1.000 0.400 O 1.118 Z: 6 3.022 1.328 0.325 0.660 0.800 0.400 CB 0.827 Z: 20 9.775 1.853 0.229 0.386 0.789 0.421 CB 1.408 19 residues pruned to eliminate duplicates 6 1.909 1.743 0.190 0.310 0.400 0.400 CB 1.271 ? Z: 6 2.748 1.476 0.484 0.315 0.600 0.600 CB 1.147 Z: 6 3.209 1.253 0.279 0.304 1.000 0.600 N 1.114 Z: 6 3.681 1.716 0.172 0.196 0.800 0.600 O 1.471 Using tripeptides from previous cycle as seeds Z: 8 6.964 1.417 0.876 0.642 0.857 0.571 CB 1.012 Z: 7 5.360 1.540 0.641 0.629 0.833 0.667 CB 0.920 7 residues pruned to eliminate duplicates Z: 9 5.686 1.456 0.464 0.470 1.000 0.500 CB 0.972 7 residues pruned to eliminate duplicates Z: 6 3.215 1.246 0.880 0.497 0.800 0.200 CB 0.770 Z: 6 2.792 1.290 0.676 0.580 0.800 0.400 O 0.668 Z: 6 4.909 1.547 0.796 0.750 0.800 0.800 O 0.790 6 residues pruned to eliminate duplicates Z: 12 13.483 1.857 0.399 0.750 0.909 0.727 CB 1.377 8 residues pruned to eliminate duplicates Z: 13 14.528 1.972 0.510 0.696 0.833 0.667 CB 1.413 14 residues pruned to eliminate duplicates Z: 8 11.133 1.736 0.326 0.752 1.000 1.000 CB 1.461 7 residues pruned to eliminate duplicates Z: 18 15.582 1.816 0.463 0.758 0.882 0.765 CB 1.281 13 residues pruned to eliminate duplicates Z: 10 13.989 2.050 0.275 0.776 0.889 0.889 CB 1.573 10 residues pruned to eliminate duplicates Z: 8 11.699 2.105 0.449 0.519 0.857 0.571 CB 1.660 8 residues pruned to eliminate duplicates Z: 16 8.023 1.935 0.315 0.293 0.733 0.467 CB 1.400 16 residues pruned to eliminate duplicates Z: 11 8.652 1.982 0.338 0.348 0.700 0.400 CB 1.739 21 residues pruned to eliminate duplicates Z: 12 10.767 1.932 0.403 0.494 0.818 0.455 CB 1.473 12 residues pruned to eliminate duplicates Z: 14 10.668 2.015 0.711 0.406 0.769 0.692 CB 1.232 14 residues pruned to eliminate duplicates Z: 11 12.792 1.886 0.759 0.657 0.700 0.500 CB 1.506 14 residues pruned to eliminate duplicates Z: 8 7.243 1.762 0.570 0.623 0.714 0.429 O 1.233 5 residues pruned to eliminate duplicates Z: 6 4.415 1.545 0.353 0.628 0.800 0.400 CB 1.047 6 residues pruned to eliminate duplicates Z: 10 5.585 1.876 0.213 0.367 0.889 0.222 CB 1.062 10 residues pruned to eliminate duplicates 6 1.632 1.451 0.289 0.100 0.600 0.200 CB 1.085 ? Z: 8 2.563 1.384 0.095 0.323 0.714 0.429 N 1.088 Z: 8 3.807 1.304 0.383 0.477 0.714 0.429 O 1.143 8 residues pruned to eliminate duplicates 6 1.562 1.341 0.753 0.224 0.800 0.200 O 0.513 ? Z: 10 5.161 1.518 0.659 0.648 0.556 0.222 N 1.071 Z: 9 11.623 1.601 0.461 0.820 1.000 0.750 O 1.332 10 residues pruned to eliminate duplicates Z: 7 5.237 1.505 0.230 0.847 1.000 0.667 O 0.857 7 residues pruned to eliminate duplicates Z: 11 7.177 1.676 0.041 0.542 0.900 0.600 N 1.387 11 residues pruned to eliminate duplicates Z: 9 5.213 1.789 0.516 0.289 0.625 0.500 O 1.377 9 residues pruned to eliminate duplicates Z: 10 12.041 1.915 0.639 0.515 0.889 0.333 CB 1.417 5 residues pruned to eliminate duplicates Z: 7 9.705 1.565 0.847 0.891 1.000 0.833 O 0.986 Z: 7 5.887 1.669 0.529 0.648 0.667 0.500 CB 1.231 6 residues pruned to eliminate duplicates Z: 13 17.888 1.798 0.578 0.776 0.917 0.750 CB 1.555 18 residues pruned to eliminate duplicates Z: 11 5.147 1.787 0.209 0.543 0.600 0.200 CB 1.203 11 residues pruned to eliminate duplicates Z: 7 5.841 1.758 0.851 0.269 0.667 0.167 CB 1.429 7 residues pruned to eliminate duplicates Z: 9 7.623 1.900 0.541 0.468 0.750 0.125 N 1.268 9 residues pruned to eliminate duplicates Z: 8 8.970 1.882 0.667 0.561 0.714 0.429 N 1.427 8 residues pruned to eliminate duplicates Z: 8 4.335 1.690 0.655 0.457 0.571 0.286 N 1.071 7 residues pruned to eliminate duplicates Z: 6 5.158 1.671 0.862 0.620 0.600 0.400 CB 1.103 5 residues pruned to eliminate duplicates Z: 9 6.431 1.693 0.554 0.623 0.625 0.500 CB 1.231 8 residues pruned to eliminate duplicates Z: 9 6.576 1.514 0.816 0.760 0.750 0.500 CB 0.895 7 residues pruned to eliminate duplicates Z: 10 7.915 1.527 0.830 0.777 0.667 0.444 CB 1.109 10 residues pruned to eliminate duplicates Z: 7 7.875 1.963 0.609 0.280 0.833 0.500 N 1.566 Z: 8 8.672 1.727 0.702 0.793 0.857 0.857 CB 1.006 12 residues pruned to eliminate duplicates Z: 7 10.933 1.931 0.791 0.750 0.833 0.500 O 1.239 7 residues pruned to eliminate duplicates Z: 6 5.504 1.898 0.495 0.638 0.800 0.600 CB 0.952 6 residues pruned to eliminate duplicates Z: 11 5.756 1.733 0.382 0.403 0.800 0.300 CB 1.052 5 residues pruned to eliminate duplicates Z: 10 5.220 1.541 0.362 0.682 0.778 0.111 CB 0.902 10 residues pruned to eliminate duplicates Z: 8 2.926 1.612 0.096 0.672 0.857 0.286 CB 0.623 8 residues pruned to eliminate duplicates Z: 13 6.572 1.745 0.357 0.489 0.667 0.000 CB 1.214 13 residues pruned to eliminate duplicates Z: 14 6.206 1.911 0.211 0.437 0.615 0.308 CB 1.290 13 residues pruned to eliminate duplicates Z: 7 4.839 1.607 0.317 0.651 0.833 0.333 CB 0.973 6 residues pruned to eliminate duplicates Z: 9 6.311 1.689 0.413 0.457 0.750 0.375 CB 1.303 9 residues pruned to eliminate duplicates Z: 21 12.277 1.829 0.082 0.444 0.950 0.350 N 1.548 Z: 6 3.456 1.591 0.473 0.417 0.800 0.200 O 0.900 6 residues pruned to eliminate duplicates Z: 18 12.748 1.998 0.047 0.484 0.882 0.412 O 1.703 21 residues pruned to eliminate duplicates Z: 9 7.140 1.792 0.270 0.720 0.750 0.625 O 1.213 8 residues pruned to eliminate duplicates Z: 9 7.204 1.864 0.262 0.808 0.625 0.500 O 1.324 9 residues pruned to eliminate duplicates Z: 20 16.882 1.996 0.467 0.458 0.842 0.421 N 1.639 55 residues pruned to eliminate duplicates Z: 10 9.356 1.700 0.440 0.788 0.778 0.667 O 1.272 10 residues pruned to eliminate duplicates Z: 12 10.249 1.915 0.119 0.572 0.818 0.455 N 1.645 12 residues pruned to eliminate duplicates Z: 12 14.045 1.926 0.447 0.583 0.909 0.545 N 1.543 12 residues pruned to eliminate duplicates Z: 21 11.567 1.881 0.362 0.334 0.850 0.350 N 1.425 21 residues pruned to eliminate duplicates Z: 13 9.930 1.992 0.132 0.537 0.750 0.583 N 1.636 13 residues pruned to eliminate duplicates Z: 21 8.410 1.814 0.403 0.306 0.700 0.400 CB 1.310 21 residues pruned to eliminate duplicates Z: 6 5.300 1.873 0.066 0.502 0.800 0.200 CB 1.481 Z: 6 9.675 1.813 0.542 0.697 0.800 0.400 N 1.617 6 residues pruned to eliminate duplicates Z: 6 3.619 1.779 0.510 0.428 0.400 0.200 CA 1.624 6 residues pruned to eliminate duplicates Z: 7 3.626 1.736 0.588 0.523 0.333 0.167 CB 1.575 7 residues pruned to eliminate duplicates Z: 15 7.604 1.658 0.338 0.461 0.714 0.143 CB 1.334 6 residues pruned to eliminate duplicates Z: 7 3.289 1.527 0.390 0.364 0.667 0.500 O 1.099 Z: 11 6.569 1.478 0.483 0.668 0.900 0.600 CB 0.901 Z: 9 10.046 1.707 0.506 0.716 1.000 0.875 CB 1.137 11 residues pruned to eliminate duplicates Z: 9 7.486 1.624 0.847 0.667 0.625 0.625 CB 1.210 9 residues pruned to eliminate duplicates Z: 6 5.528 2.034 0.288 0.579 0.600 0.600 CB 1.458 6 residues pruned to eliminate duplicates Z: 7 6.958 1.916 0.670 0.606 0.667 0.500 CB 1.204 7 residues pruned to eliminate duplicates Z: 8 8.120 1.956 0.539 0.624 0.714 0.429 CB 1.270 9 residues pruned to eliminate duplicates Z: 9 8.269 1.564 0.783 0.775 1.000 0.625 CB 0.823 9 residues pruned to eliminate duplicates 149 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 13 E: 6 F: 6 G: 6 H: 10 I: 6 J: 18 K: 19 L: 16 M: 23 N: 8 CC for partial structure against native data = 14.69 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.299, Contrast = 0.515, Connect. = 0.658 for dens.mod. cycle 1 = 0.299, Contrast = 0.593, Connect. = 0.672 for dens.mod. cycle 2 = 0.299, Contrast = 0.623, Connect. = 0.700 for dens.mod. cycle 3 = 0.299, Contrast = 0.611, Connect. = 0.707 for dens.mod. cycle 4 = 0.299, Contrast = 0.605, Connect. = 0.711 for dens.mod. cycle 5 = 0.299, Contrast = 0.600, Connect. = 0.715 for dens.mod. cycle 6 = 0.299, Contrast = 0.596, Connect. = 0.717 for dens.mod. cycle 7 = 0.299, Contrast = 0.593, Connect. = 0.720 for dens.mod. cycle 8 = 0.299, Contrast = 0.590, Connect. = 0.722 for dens.mod. cycle 9 = 0.299, Contrast = 0.587, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1030 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 306 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 14.216 2.027 0.631 0.774 1.000 0.800 CB 1.509 B: 18 13.732 1.628 0.601 0.719 0.824 0.529 CB 1.273 C: 6 3.151 1.675 0.268 0.471 0.600 0.200 CB 1.138 D: 6 2.150 1.500 0.175 0.311 0.600 0.400 N 1.120 E: 6 5.966 1.646 0.071 0.598 1.000 0.400 N 1.378 5 residues pruned to eliminate duplicates F: 8 4.772 1.702 0.038 0.477 1.000 0.571 CB 1.045 G: 14 8.220 1.561 0.813 0.463 0.769 0.538 N 1.088 H: 6 7.364 2.000 0.890 0.669 0.800 0.600 CB 0.931 6 residues pruned to eliminate duplicates I: 8 6.347 1.852 0.385 0.653 0.714 0.714 CB 1.135 8 residues pruned to eliminate duplicates J: 7 5.602 1.927 -0.052 0.717 0.833 0.833 O 1.234 K: 6 2.535 2.037 -0.192 0.271 0.800 0.400 CB 1.117 L: 12 6.441 1.583 0.360 0.319 0.909 0.364 CB 1.211 M: 7 3.866 1.779 0.638 0.083 0.667 0.167 CB 1.393 N: 6 4.263 1.737 0.099 0.438 0.800 0.400 CB 1.331 O: 11 8.893 1.656 0.387 0.591 0.900 0.400 CA 1.246 P: 11 5.256 1.555 0.813 0.407 0.700 0.600 CB 0.929 Q: 8 3.247 1.506 0.417 0.199 0.857 0.429 N 0.960 R: 6 2.053 1.591 0.170 0.100 0.800 0.800 O 1.027 S: 8 6.301 1.664 0.810 0.695 1.000 0.429 CB 0.662 T: 17 5.546 1.881 0.261 0.264 0.562 0.375 CB 1.360 17 residues pruned to eliminate duplicates U: 9 6.699 1.711 0.532 0.541 0.750 0.375 CB 1.157 V: 6 5.195 1.731 0.765 0.274 0.600 0.400 N 1.637 W: 8 4.139 1.928 0.092 0.337 0.714 0.429 CB 1.243 X: 7 2.843 1.845 0.354 0.321 0.667 0.500 CB 0.849 Y: 9 7.103 1.578 0.288 0.517 0.875 0.625 N 1.389 Z: 6 4.860 1.820 0.183 0.644 0.800 0.600 CB 1.103 4 residues pruned to eliminate duplicates Z: 12 8.137 1.849 0.202 0.334 0.818 0.455 CB 1.618 7 residues pruned to eliminate duplicates Z: 6 3.286 1.578 0.172 0.683 1.000 0.600 CB 0.672 Z: 6 5.132 1.499 0.726 0.601 0.800 0.400 CB 1.007 7 1.869 1.382 0.153 0.479 0.500 0.333 CB 0.978 ? Z: 18 9.042 1.944 0.132 0.419 0.706 0.471 CB 1.537 13 residues pruned to eliminate duplicates Z: 6 5.651 1.864 0.794 0.289 0.600 0.400 N 1.597 Z: 10 4.080 1.752 -0.060 0.434 0.889 0.444 CB 0.994 Z: 9 3.076 1.510 0.828 0.154 0.500 0.250 O 1.205 Z: 8 4.697 1.811 0.139 0.438 0.714 0.143 CB 1.285 Z: 8 2.392 1.525 0.280 0.318 0.571 0.571 CB 0.991 Z: 6 8.337 1.745 0.360 0.783 1.000 0.600 CB 1.224 Z: 9 6.327 1.616 0.581 0.185 0.875 0.625 CB 1.461 Z: 7 3.517 1.807 0.232 0.390 0.667 0.500 CB 1.086 Z: 6 6.118 1.899 -0.089 0.781 1.000 0.600 N 1.235 6 residues pruned to eliminate duplicates Z: 9 6.032 1.713 0.276 0.366 0.750 0.500 CB 1.502 9 residues pruned to eliminate duplicates Z: 7 3.526 1.684 0.662 0.294 1.000 0.667 CB 0.648 Z: 10 4.275 1.608 0.259 0.492 0.778 0.444 CB 0.913 10 residues pruned to eliminate duplicates Z: 8 2.392 1.274 0.612 0.240 0.714 0.286 CB 0.833 Z: 6 2.960 1.836 0.001 0.279 0.600 0.400 CB 1.542 Z: 8 2.865 1.527 0.464 0.202 0.714 0.429 CB 0.966 8 1.644 1.408 0.011 0.160 0.571 0.571 O 1.159 ? Z: 8 6.172 1.698 0.082 0.598 0.857 0.429 CB 1.349 Z: 9 3.372 1.425 0.144 0.341 0.750 0.500 CB 1.158 6 1.503 1.493 0.717 0.277 0.400 0.200 N 0.844 ? Z: 6 9.850 1.831 0.518 0.540 1.000 0.000 N 1.524 Z: 12 5.766 1.294 0.764 0.581 0.727 0.455 CB 0.969 Z: 6 3.053 1.690 0.546 0.276 0.600 0.200 CB 1.123 Z: 6 7.811 2.049 0.359 0.750 1.000 0.800 CB 1.004 6 residues pruned to eliminate duplicates Z: 11 5.733 1.508 0.368 0.306 0.800 0.500 O 1.364 11 residues pruned to eliminate duplicates 6 1.898 1.534 0.309 0.301 0.600 0.200 N 0.880 ? Z: 7 5.904 1.524 0.384 0.519 1.000 0.500 N 1.121 7 1.975 1.773 -0.154 0.149 0.667 0.333 CB 1.243 ? Z: 7 2.665 1.216 0.448 0.418 0.833 0.167 N 0.808 Z: 7 5.884 1.318 0.346 0.725 1.000 1.000 N 1.104 Z: 9 6.041 1.625 0.403 0.426 0.875 0.625 CB 1.156 Z: 7 2.213 1.213 0.568 0.370 0.500 0.333 CA 1.093 Z: 8 5.961 1.903 0.328 0.417 0.714 0.571 N 1.361 Z: 7 4.564 1.585 0.990 0.328 0.500 0.333 N 1.428 Z: 6 3.174 1.468 0.668 0.388 0.600 0.400 CB 1.088 6 residues pruned to eliminate duplicates Z: 7 2.625 1.570 0.288 0.177 0.667 0.167 CB 1.175 6 1.873 1.282 0.300 0.408 0.600 0.600 N 0.923 ? Z: 9 4.158 1.603 0.006 0.445 0.750 0.500 CB 1.286 9 residues pruned to eliminate duplicates Z: 7 3.985 1.580 0.296 0.508 0.667 0.500 N 1.182 Z: 9 2.787 1.363 1.081 0.218 0.500 0.375 N 0.969 Z: 6 2.828 1.413 0.106 0.474 0.800 0.400 CB 1.039 Z: 6 5.264 1.584 0.479 0.429 0.800 0.400 N 1.352 6 residues pruned to eliminate duplicates Z: 10 5.529 1.542 1.042 0.161 0.667 0.333 CB 1.328 Z: 9 7.354 1.683 0.497 0.654 0.875 0.500 CB 1.022 Z: 7 3.114 1.569 -0.014 0.218 0.833 0.500 CB 1.373 6 1.696 1.383 0.378 0.267 0.400 0.200 CA 1.297 ? 6 1.831 1.487 0.375 0.262 0.600 0.400 CB 0.876 ? Z: 6 3.802 1.304 0.603 0.610 0.800 0.600 N 0.916 6 1.239 1.499 -0.072 0.293 0.600 0.400 CB 0.837 ? Z: 7 2.795 1.374 0.143 0.247 0.833 0.833 N 1.167 Z: 10 3.699 1.459 0.556 0.242 0.667 0.444 N 1.098 Using tripeptides from previous cycle as seeds Z: 7 3.144 1.578 0.450 0.333 0.667 0.000 N 1.011 Z: 6 4.793 1.617 0.376 0.478 0.800 0.400 CB 1.231 Z: 7 6.697 1.720 0.881 0.339 0.667 0.167 CB 1.511 Z: 6 2.186 1.801 0.606 0.570 0.200 0.200 N 1.579 6 residues pruned to eliminate duplicates Z: 7 9.196 1.910 0.620 0.633 0.833 0.333 CB 1.285 5 residues pruned to eliminate duplicates Z: 6 4.424 1.818 0.929 0.552 0.400 0.200 CB 1.340 6 residues pruned to eliminate duplicates Z: 7 4.277 1.760 0.727 0.548 0.500 0.167 N 1.096 7 residues pruned to eliminate duplicates Z: 10 4.117 1.556 0.361 0.271 0.667 0.444 CB 1.261 8 residues pruned to eliminate duplicates Z: 6 4.808 1.792 0.622 0.358 0.600 0.200 CB 1.436 6 residues pruned to eliminate duplicates Z: 8 5.763 1.752 0.464 0.361 0.714 0.429 CB 1.382 8 residues pruned to eliminate duplicates Z: 6 7.790 1.730 0.420 0.543 1.000 0.600 CB 1.360 7 residues pruned to eliminate duplicates Z: 16 17.242 1.819 0.463 0.721 0.933 0.800 CB 1.469 18 residues pruned to eliminate duplicates Z: 10 13.125 2.004 0.584 0.757 0.778 0.778 CB 1.410 10 residues pruned to eliminate duplicates Z: 12 7.713 1.756 0.671 0.402 0.636 0.273 N 1.382 12 residues pruned to eliminate duplicates Z: 14 9.751 1.954 0.286 0.530 0.769 0.538 CB 1.358 14 residues pruned to eliminate duplicates Z: 9 19.710 1.927 0.685 0.766 1.000 0.875 CB 1.694 9 residues pruned to eliminate duplicates Z: 10 10.008 1.993 0.389 0.548 0.778 0.444 O 1.478 10 residues pruned to eliminate duplicates Z: 12 13.000 2.027 0.647 0.529 0.727 0.273 CB 1.568 Z: 10 7.720 1.942 0.341 0.587 0.778 0.556 CB 1.168 10 residues pruned to eliminate duplicates Z: 17 9.100 1.851 0.385 0.506 0.688 0.375 CB 1.283 29 residues pruned to eliminate duplicates Z: 13 12.548 1.829 0.564 0.555 0.833 0.500 CB 1.440 13 residues pruned to eliminate duplicates Z: 16 9.939 1.784 0.519 0.470 0.733 0.333 CB 1.332 16 residues pruned to eliminate duplicates Z: 11 11.669 1.930 0.552 0.529 0.800 0.300 CB 1.496 11 residues pruned to eliminate duplicates Z: 8 10.552 1.759 0.839 0.469 0.857 0.286 N 1.484 Z: 19 15.800 1.681 0.501 0.698 0.944 0.556 CB 1.305 18 residues pruned to eliminate duplicates Z: 10 5.257 1.309 0.737 0.561 0.667 0.333 O 1.090 10 residues pruned to eliminate duplicates Z: 8 4.730 1.633 0.838 0.262 0.714 0.286 N 1.094 Z: 6 7.739 1.788 0.436 0.811 0.800 0.400 O 1.285 Z: 9 10.929 1.594 1.214 0.795 0.750 0.500 N 1.127 5 residues pruned to eliminate duplicates Z: 6 5.484 1.651 0.463 0.686 0.800 0.800 O 1.070 Z: 14 12.975 1.817 0.657 0.703 0.769 0.462 O 1.292 6 residues pruned to eliminate duplicates Z: 12 10.419 1.716 0.430 0.594 0.818 0.455 O 1.431 12 residues pruned to eliminate duplicates Z: 6 20.064 2.105 0.980 0.765 1.000 0.400 N 1.702 Z: 10 14.264 1.844 0.521 0.841 0.889 0.889 CB 1.422 5 residues pruned to eliminate duplicates Z: 10 12.943 1.791 0.461 0.803 1.000 0.444 CB 1.265 10 residues pruned to eliminate duplicates Z: 13 9.328 1.919 0.401 0.465 0.750 0.500 CB 1.383 13 residues pruned to eliminate duplicates Z: 10 10.425 2.031 0.707 0.671 0.889 0.333 CB 0.963 Z: 11 12.401 1.881 0.759 0.654 0.700 0.600 CB 1.468 21 residues pruned to eliminate duplicates Z: 10 12.563 2.048 0.817 0.598 0.889 0.333 CB 1.154 Z: 9 5.721 1.893 0.418 0.747 0.750 0.625 CB 0.806 8 residues pruned to eliminate duplicates Z: 6 4.251 1.815 0.223 0.665 0.800 0.600 CB 0.919 6 residues pruned to eliminate duplicates Z: 14 8.542 1.722 0.702 0.317 0.846 0.385 CB 1.170 20 residues pruned to eliminate duplicates Z: 9 7.726 1.452 1.062 0.820 0.875 0.500 CB 0.790 Z: 7 6.879 1.657 0.940 0.550 0.833 0.667 CB 0.999 Z: 8 8.777 1.807 0.200 0.664 0.857 0.143 CB 1.532 Z: 10 4.983 1.657 0.189 0.670 0.778 0.444 CB 0.927 10 residues pruned to eliminate duplicates Z: 7 3.952 1.786 0.639 0.694 0.500 0.000 CB 0.923 7 residues pruned to eliminate duplicates Z: 9 6.630 1.759 -0.016 0.614 0.875 0.500 CB 1.389 Z: 7 6.430 1.787 -0.017 0.748 1.000 0.500 CB 1.197 7 residues pruned to eliminate duplicates Z: 7 12.056 1.803 0.484 0.808 1.000 0.833 CB 1.406 9 residues pruned to eliminate duplicates Z: 8 9.316 1.836 0.362 0.584 0.857 0.571 CB 1.515 8 residues pruned to eliminate duplicates Z: 10 6.057 2.001 0.052 0.298 0.778 0.333 N 1.544 10 residues pruned to eliminate duplicates Z: 12 6.770 2.019 0.376 0.334 0.545 0.091 N 1.616 Z: 11 8.515 1.791 0.239 0.606 0.900 0.700 CB 1.219 Z: 8 15.340 2.110 0.316 0.699 1.000 0.429 N 1.742 16 residues pruned to eliminate duplicates Z: 8 10.979 1.911 0.396 0.711 0.857 0.571 CB 1.498 8 residues pruned to eliminate duplicates Z: 16 6.386 1.958 0.043 0.296 0.733 0.400 CB 1.382 40 residues pruned to eliminate duplicates Z: 10 12.630 1.760 0.482 0.814 0.889 0.778 O 1.381 10 residues pruned to eliminate duplicates Z: 13 11.001 1.861 0.241 0.503 0.917 0.500 N 1.495 13 residues pruned to eliminate duplicates Z: 15 14.868 2.063 0.264 0.553 0.857 0.500 CB 1.689 17 residues pruned to eliminate duplicates Z: 10 8.101 1.909 0.022 0.617 0.778 0.667 O 1.592 10 residues pruned to eliminate duplicates Z: 10 13.568 2.062 0.306 0.551 0.889 0.556 CB 1.797 10 residues pruned to eliminate duplicates Z: 11 5.169 1.906 0.397 0.131 0.600 0.400 N 1.623 11 residues pruned to eliminate duplicates Z: 7 4.785 1.988 0.045 0.536 0.667 0.500 CB 1.362 9 residues pruned to eliminate duplicates Z: 9 8.404 1.698 0.537 0.671 0.875 0.625 CB 1.111 9 residues pruned to eliminate duplicates Z: 8 4.360 1.846 -0.032 0.564 0.714 0.286 CB 1.213 8 residues pruned to eliminate duplicates Z: 8 5.413 1.820 0.189 0.560 0.857 0.571 CB 1.040 8 residues pruned to eliminate duplicates Z: 9 7.333 1.740 0.353 0.686 0.750 0.500 CB 1.238 9 residues pruned to eliminate duplicates Z: 12 5.776 1.632 0.492 0.546 0.818 0.455 CB 0.836 10 residues pruned to eliminate duplicates 124 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 7 D: 9 E: 6 F: 9 G: 8 H: 17 I: 11 J: 6 K: 8 L: 18 M: 9 CC for partial structure against native data = 13.38 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.299, Contrast = 0.493, Connect. = 0.644 for dens.mod. cycle 1 = 0.299, Contrast = 0.568, Connect. = 0.666 for dens.mod. cycle 2 = 0.299, Contrast = 0.602, Connect. = 0.695 for dens.mod. cycle 3 = 0.299, Contrast = 0.597, Connect. = 0.702 for dens.mod. cycle 4 = 0.299, Contrast = 0.594, Connect. = 0.708 for dens.mod. cycle 5 = 0.299, Contrast = 0.591, Connect. = 0.713 for dens.mod. cycle 6 = 0.299, Contrast = 0.589, Connect. = 0.716 for dens.mod. cycle 7 = 0.299, Contrast = 0.588, Connect. = 0.718 for dens.mod. cycle 8 = 0.299, Contrast = 0.587, Connect. = 0.721 for dens.mod. cycle 9 = 0.299, Contrast = 0.586, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1030 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 309 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 5.817 1.878 0.483 0.372 0.571 0.286 CB 1.584 B: 6 8.061 2.005 0.419 0.566 0.800 0.800 N 1.486 C: 9 5.342 1.699 0.218 0.667 0.875 0.625 CB 0.894 D: 14 10.689 1.836 0.364 0.491 0.846 0.462 CB 1.411 E: 6 8.769 1.689 0.281 0.728 1.000 0.600 CB 1.477 F: 7 8.973 1.792 0.444 0.547 1.000 0.667 CB 1.352 G: 6 4.152 1.659 0.235 0.462 0.800 0.600 O 1.177 6 residues pruned to eliminate duplicates H: 13 7.184 1.732 0.657 0.333 0.667 0.417 CB 1.301 I: 7 5.203 1.904 0.217 0.429 0.833 0.500 CB 1.184 J: 8 6.963 1.782 0.228 0.553 1.000 0.429 CB 1.142 8 residues pruned to eliminate duplicates K: 9 4.811 1.879 0.292 0.183 0.750 0.375 CB 1.369 L: 6 7.390 1.923 0.420 0.539 1.000 0.200 CB 1.164 M: 15 5.874 1.769 0.231 0.237 0.714 0.286 CB 1.368 N: 6 2.051 1.878 0.289 0.149 0.600 0.200 CB 0.973 O: 13 10.359 1.990 0.228 0.438 0.917 0.167 CB 1.424 P: 9 5.144 1.561 0.670 0.437 0.875 0.375 N 0.851 Q: 6 8.244 1.861 0.343 0.733 1.000 0.600 CB 1.196 15 residues pruned to eliminate duplicates R: 7 5.998 1.449 0.229 0.815 1.000 1.000 CB 1.046 S: 8 6.772 1.802 0.144 0.538 1.000 0.286 CB 1.196 T: 9 8.025 1.906 0.416 0.326 0.875 0.375 CB 1.455 6 residues pruned to eliminate duplicates 6 1.106 1.435 0.331 0.281 0.600 0.400 CB 0.553 ? U: 10 8.497 1.988 0.531 0.338 0.667 0.222 N 1.666 V: 11 10.755 1.728 0.298 0.794 1.000 0.700 CB 1.172 W: 9 4.103 1.686 0.429 0.274 0.875 0.375 CB 0.888 X: 9 6.146 1.721 0.456 0.723 0.875 0.625 CB 0.810 Y: 8 3.740 1.660 -0.066 0.308 0.857 0.429 CB 1.317 Z: 8 3.666 1.536 0.271 0.484 0.714 0.286 O 1.010 Z: 7 5.540 1.995 0.463 0.497 0.500 0.333 N 1.555 Z: 8 8.641 1.776 0.657 0.793 0.857 0.571 CB 1.002 9 residues pruned to eliminate duplicates Z: 7 4.376 1.761 -0.034 0.571 1.000 0.667 CB 0.982 Z: 7 6.944 1.367 0.370 0.840 1.000 0.667 CB 1.130 6 residues pruned to eliminate duplicates Z: 7 8.941 1.611 0.539 0.780 0.833 0.500 CB 1.380 Z: 15 7.460 1.793 0.418 0.190 0.786 0.143 CB 1.447 15 residues pruned to eliminate duplicates Z: 9 4.911 1.530 0.432 0.669 0.875 0.625 CB 0.775 Z: 17 8.370 1.786 0.340 0.386 0.688 0.375 CB 1.435 Z: 15 6.609 1.893 0.234 0.375 0.643 0.214 CB 1.345 15 residues pruned to eliminate duplicates Z: 13 5.858 1.737 0.352 0.247 0.750 0.417 N 1.286 10 residues pruned to eliminate duplicates Z: 8 7.469 1.924 0.432 0.461 0.857 0.429 CB 1.244 6 residues pruned to eliminate duplicates 10 1.211 1.385 0.128 0.096 0.556 0.222 N 0.781 ? 6 1.886 1.352 0.486 0.405 0.600 0.400 CB 0.773 ? Z: 6 2.734 1.919 -0.110 0.678 0.800 0.600 CB 0.760 Z: 7 7.685 1.633 0.375 0.715 0.833 0.833 N 1.381 27 residues pruned to eliminate duplicates Z: 6 4.805 1.645 0.822 0.513 0.600 0.600 CB 1.180 Z: 6 3.285 1.815 -0.169 0.440 0.800 0.400 CB 1.294 Z: 6 5.541 1.796 0.515 0.413 0.800 0.800 N 1.247 Z: 8 7.217 1.613 0.271 0.729 0.857 0.714 CB 1.263 Z: 6 8.290 1.843 0.842 0.361 0.800 0.400 CA 1.586 Z: 7 9.079 1.917 0.182 0.710 1.000 0.833 CB 1.352 Z: 7 2.537 1.505 -0.006 0.409 0.833 0.500 O 0.914 Z: 9 2.898 1.742 0.295 0.183 0.500 0.250 O 1.330 Z: 7 6.975 1.775 0.471 0.730 0.833 0.667 CB 1.064 7 residues pruned to eliminate duplicates Z: 9 8.280 1.492 0.271 0.752 1.000 0.500 O 1.233 Z: 9 3.677 1.835 -0.015 0.137 0.750 0.125 CB 1.507 Z: 6 4.788 1.639 0.506 0.298 0.800 0.400 N 1.360 Z: 9 5.158 1.696 0.284 0.327 0.875 0.500 CB 1.157 Z: 10 3.554 1.630 0.121 0.392 0.556 0.333 N 1.309 Z: 6 2.169 1.248 0.214 0.401 0.600 0.400 CB 1.185 Z: 6 2.342 1.411 0.275 0.327 0.600 0.400 CA 1.173 Z: 6 4.585 1.463 0.485 0.637 0.800 0.400 CB 1.037 Z: 6 3.190 1.383 0.352 0.328 0.800 0.600 O 1.152 Z: 11 6.130 1.588 0.629 0.371 0.800 0.600 CB 1.075 20 residues pruned to eliminate duplicates Z: 8 3.014 1.872 0.304 0.160 0.571 0.286 CB 1.238 Z: 6 5.062 1.816 0.100 0.494 0.800 0.400 N 1.424 Z: 7 2.651 1.205 0.674 0.762 0.667 0.500 CB 0.638 Z: 8 3.670 1.270 0.674 0.314 0.714 0.429 O 1.122 Z: 13 7.714 1.791 0.466 0.602 0.750 0.417 N 1.026 8 1.768 1.125 0.464 0.254 0.571 0.429 CB 0.942 ? Z: 11 7.078 1.903 -0.002 0.378 0.800 0.400 N 1.678 7 residues pruned to eliminate duplicates Z: 6 2.986 1.509 0.201 0.262 1.000 1.000 CB 0.966 Z: 7 3.118 1.347 0.210 0.328 0.833 0.500 CB 1.132 6 1.776 1.600 0.233 0.317 0.800 0.400 CB 0.617 ? Z: 9 3.459 1.458 0.137 0.384 0.750 0.250 CB 1.114 Z: 7 6.947 1.597 0.515 0.672 0.833 0.333 O 1.201 Z: 12 4.476 1.841 0.472 0.290 0.455 0.273 N 1.387 Z: 7 2.207 1.535 0.010 0.273 0.667 0.500 CB 1.128 Z: 7 3.084 1.545 0.052 0.228 0.833 0.500 CB 1.277 Z: 6 4.230 1.762 0.515 0.289 0.600 0.600 CB 1.496 Z: 7 8.118 1.608 0.702 0.636 0.833 0.333 O 1.279 Z: 7 5.094 1.645 0.032 0.579 1.000 0.833 CB 1.134 7 1.992 1.467 0.629 0.554 0.333 0.333 CB 0.969 ? Z: 8 4.408 1.499 0.249 0.493 0.714 0.429 C 1.254 6 1.692 1.386 0.083 0.360 0.600 0.400 CB 0.978 ? Z: 9 2.073 1.381 0.111 0.278 0.625 0.250 CB 0.983 Z: 11 6.449 1.852 0.417 0.355 0.700 0.400 CB 1.299 12 residues pruned to eliminate duplicates Z: 15 5.719 1.612 0.676 0.270 0.643 0.357 CB 1.143 Z: 8 2.083 1.281 0.121 0.177 0.857 0.571 N 0.944 7 1.676 1.318 0.264 0.120 0.667 0.167 N 0.994 ? Using tripeptides from previous cycle as seeds Z: 6 3.896 1.743 0.976 0.100 0.600 0.200 N 1.405 Z: 7 4.854 1.640 0.568 0.326 0.667 0.000 O 1.400 5 residues pruned to eliminate duplicates Z: 7 3.086 1.521 0.574 0.607 0.500 0.167 CB 0.951 Z: 8 3.766 1.469 0.955 0.553 0.571 0.143 CB 0.824 5 residues pruned to eliminate duplicates Z: 7 5.854 1.660 0.233 0.610 1.000 0.333 CB 1.051 7 residues pruned to eliminate duplicates 6 1.451 1.367 0.261 0.397 0.600 0.200 O 0.699 ? Z: 8 4.700 1.781 0.265 0.336 0.714 0.286 CB 1.321 8 residues pruned to eliminate duplicates Z: 6 4.877 1.671 0.442 0.483 0.800 0.800 CB 1.151 6 residues pruned to eliminate duplicates Z: 11 12.609 1.810 0.603 0.683 0.900 0.500 O 1.291 7 residues pruned to eliminate duplicates Z: 14 12.790 1.844 0.426 0.644 0.846 0.538 CB 1.394 11 residues pruned to eliminate duplicates Z: 11 8.957 1.625 0.508 0.698 0.800 0.600 CB 1.206 11 residues pruned to eliminate duplicates Z: 12 12.559 2.024 0.235 0.641 0.818 0.455 CB 1.623 12 residues pruned to eliminate duplicates Z: 11 12.136 1.961 0.336 0.618 0.900 0.400 CB 1.456 10 residues pruned to eliminate duplicates Z: 12 7.856 1.925 0.453 0.583 0.727 0.455 CB 1.076 12 residues pruned to eliminate duplicates Z: 15 15.791 1.845 0.461 0.761 0.857 0.786 CB 1.449 14 residues pruned to eliminate duplicates Z: 13 13.455 1.741 0.478 0.734 1.000 0.667 CB 1.223 13 residues pruned to eliminate duplicates Z: 9 6.511 2.046 0.459 0.506 0.750 0.375 CB 1.022 9 residues pruned to eliminate duplicates Z: 12 10.653 2.001 0.331 0.441 0.818 0.455 N 1.566 Z: 14 15.639 1.796 0.667 0.754 0.846 0.692 CB 1.365 25 residues pruned to eliminate duplicates Z: 15 13.255 1.793 0.493 0.628 0.857 0.571 CB 1.368 14 residues pruned to eliminate duplicates Z: 18 12.831 1.596 0.536 0.695 0.882 0.706 CB 1.205 18 residues pruned to eliminate duplicates Z: 6 7.311 1.932 0.569 0.409 0.800 0.400 O 1.483 Z: 9 13.635 1.909 0.664 0.802 0.875 0.500 CB 1.333 10 residues pruned to eliminate duplicates Z: 8 10.486 1.878 0.440 0.744 0.857 0.571 O 1.375 12 residues pruned to eliminate duplicates Z: 10 15.393 1.844 0.751 0.803 1.000 0.778 CB 1.220 10 residues pruned to eliminate duplicates Z: 10 8.970 1.820 0.343 0.786 0.778 0.556 CB 1.223 10 residues pruned to eliminate duplicates Z: 9 6.925 1.894 0.409 0.520 0.625 0.125 CB 1.439 9 residues pruned to eliminate duplicates Z: 12 16.692 1.990 0.832 0.610 0.818 0.455 N 1.520 12 residues pruned to eliminate duplicates Z: 11 14.201 1.963 0.686 0.593 0.900 0.500 CB 1.378 25 residues pruned to eliminate duplicates Z: 12 11.504 1.946 0.639 0.537 0.727 0.545 CB 1.441 12 residues pruned to eliminate duplicates Z: 6 2.800 1.508 0.479 0.211 0.800 0.600 CB 0.987 Z: 9 5.158 1.780 0.403 0.552 0.750 0.125 CB 0.925 Z: 9 5.272 1.702 -0.015 0.681 0.750 0.250 CB 1.255 9 residues pruned to eliminate duplicates Z: 9 6.693 1.729 0.341 0.503 0.750 0.250 O 1.357 9 residues pruned to eliminate duplicates Z: 10 5.247 1.732 0.205 0.523 0.667 0.222 CB 1.229 10 residues pruned to eliminate duplicates Z: 9 8.946 1.910 0.407 0.456 0.875 0.250 CB 1.407 33 residues pruned to eliminate duplicates Z: 11 11.099 1.778 0.335 0.619 0.900 0.500 CB 1.468 11 residues pruned to eliminate duplicates Z: 24 8.934 1.884 0.302 0.321 0.696 0.348 CB 1.331 24 residues pruned to eliminate duplicates Z: 17 8.822 1.988 0.128 0.401 0.750 0.375 CB 1.454 Z: 8 9.039 1.700 0.289 0.574 1.000 0.429 CB 1.451 25 residues pruned to eliminate duplicates Z: 16 7.875 1.953 0.058 0.360 0.800 0.267 CB 1.430 Z: 7 6.708 1.731 0.504 0.689 0.667 0.500 CB 1.327 23 residues pruned to eliminate duplicates Z: 22 12.105 1.841 0.347 0.333 0.857 0.286 CB 1.492 22 residues pruned to eliminate duplicates Z: 11 10.073 1.982 0.229 0.536 0.800 0.400 CB 1.578 11 residues pruned to eliminate duplicates Z: 9 9.254 2.008 0.186 0.506 0.875 0.500 CB 1.562 9 residues pruned to eliminate duplicates Z: 23 12.351 1.855 0.348 0.408 0.818 0.318 CB 1.416 23 residues pruned to eliminate duplicates Z: 22 9.624 1.793 0.443 0.293 0.762 0.333 CB 1.343 21 residues pruned to eliminate duplicates Z: 9 9.583 1.856 0.296 0.698 1.000 0.750 CB 1.176 8 residues pruned to eliminate duplicates Z: 9 8.130 1.750 0.281 0.706 1.000 0.625 CB 1.063 9 residues pruned to eliminate duplicates Z: 9 4.650 1.655 0.116 0.656 0.875 0.375 CB 0.880 9 residues pruned to eliminate duplicates Z: 8 5.947 1.792 0.240 0.652 0.857 0.429 CB 1.025 8 residues pruned to eliminate duplicates Z: 9 3.373 1.692 0.235 0.356 0.750 0.250 CB 0.890 Z: 9 4.252 1.689 0.175 0.512 0.875 0.375 CB 0.855 18 residues pruned to eliminate duplicates 131 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 8 D: 6 E: 8 F: 7 G: 8 H: 8 I: 18 J: 11 K: 9 L: 26 M: 9 CC for partial structure against native data = 13.35 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.299, Contrast = 0.479, Connect. = 0.645 for dens.mod. cycle 1 = 0.299, Contrast = 0.553, Connect. = 0.663 for dens.mod. cycle 2 = 0.299, Contrast = 0.586, Connect. = 0.692 for dens.mod. cycle 3 = 0.299, Contrast = 0.582, Connect. = 0.699 for dens.mod. cycle 4 = 0.299, Contrast = 0.581, Connect. = 0.705 for dens.mod. cycle 5 = 0.299, Contrast = 0.580, Connect. = 0.709 for dens.mod. cycle 6 = 0.299, Contrast = 0.581, Connect. = 0.713 for dens.mod. cycle 7 = 0.299, Contrast = 0.580, Connect. = 0.716 for dens.mod. cycle 8 = 0.299, Contrast = 0.580, Connect. = 0.717 for dens.mod. cycle 9 = 0.299, Contrast = 0.580, Connect. = 0.719 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1059 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 308 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 10.873 1.801 0.265 0.862 0.818 0.727 CB 1.291 B: 6 4.039 1.893 -0.041 0.485 0.800 0.400 CB 1.263 C: 14 4.845 1.871 0.658 0.167 0.462 0.231 CB 1.407 D: 13 10.263 1.945 0.663 0.420 0.750 0.500 CB 1.327 E: 14 8.724 1.871 0.230 0.361 0.846 0.462 CB 1.443 F: 10 11.046 1.702 0.731 0.506 0.778 0.444 N 1.597 G: 7 6.566 1.886 0.057 0.618 0.833 0.833 CB 1.444 H: 7 4.630 1.782 0.522 0.369 0.833 0.333 CB 0.963 I: 6 2.254 1.658 0.000 0.481 0.600 0.600 CB 1.032 J: 6 4.903 2.008 -0.178 0.781 1.000 0.800 CB 1.038 K: 11 5.454 1.689 0.177 0.252 0.900 0.500 CB 1.282 L: 10 3.997 1.685 0.501 0.179 0.556 0.333 CB 1.397 M: 16 7.806 1.868 0.622 0.272 0.667 0.333 CB 1.293 15 residues pruned to eliminate duplicates N: 9 5.388 1.685 0.219 0.725 1.000 0.500 CB 0.757 4 residues pruned to eliminate duplicates O: 8 7.950 1.856 0.842 0.725 0.714 0.571 CB 1.004 P: 15 5.497 1.892 0.334 0.205 0.571 0.429 N 1.445 Q: 9 9.997 1.711 0.579 0.859 1.000 0.750 CB 0.963 R: 14 7.667 1.842 0.722 0.322 0.538 0.462 O 1.516 23 residues pruned to eliminate duplicates S: 11 9.222 1.982 0.270 0.446 0.800 0.300 CB 1.532 15 residues pruned to eliminate duplicates T: 7 2.540 1.453 0.150 0.428 0.667 0.333 CB 1.004 U: 9 5.071 1.563 0.327 0.533 0.750 0.625 CB 1.115 V: 13 7.788 1.814 0.439 0.348 0.750 0.167 N 1.354 13 residues pruned to eliminate duplicates W: 11 4.098 1.776 0.340 0.330 0.500 0.400 N 1.312 X: 6 2.507 1.840 -0.276 0.290 0.800 0.200 CB 1.330 Y: 6 2.158 1.538 0.081 0.270 0.600 0.400 CB 1.257 Z: 9 4.567 1.906 0.459 0.326 0.500 0.250 N 1.407 5 residues pruned to eliminate duplicates Z: 7 4.709 1.713 0.304 0.752 0.667 0.500 CB 1.031 Z: 6 9.930 1.891 0.982 0.798 0.800 0.600 CB 1.141 6 residues pruned to eliminate duplicates Z: 8 2.548 1.625 -0.056 0.226 0.714 0.571 CB 1.210 Z: 9 5.181 1.642 0.576 0.368 0.750 0.500 N 1.087 Z: 7 2.826 1.513 0.161 0.329 0.833 0.500 CB 0.951 Z: 9 4.777 1.549 0.429 0.380 0.750 0.500 N 1.156 Z: 9 13.202 1.866 0.620 0.581 0.875 0.625 N 1.633 Z: 6 4.145 1.636 0.710 0.484 0.800 0.400 CB 0.841 Z: 13 10.261 1.933 0.467 0.343 0.833 0.417 CB 1.487 12 residues pruned to eliminate duplicates Z: 16 9.339 1.811 0.554 0.362 0.733 0.400 CB 1.356 31 residues pruned to eliminate duplicates Z: 6 5.364 1.997 0.298 0.812 0.800 0.600 CB 0.882 Z: 9 6.522 1.755 0.534 0.599 0.750 0.500 CB 1.039 9 residues pruned to eliminate duplicates Z: 10 2.363 1.561 0.247 0.163 0.778 0.444 CB 0.785 Z: 9 5.841 1.533 0.616 0.585 0.625 0.250 CB 1.229 Z: 15 9.243 1.867 0.417 0.332 0.786 0.429 CB 1.429 6 residues pruned to eliminate duplicates Z: 14 6.490 1.835 0.073 0.287 0.846 0.462 CB 1.373 15 residues pruned to eliminate duplicates Z: 10 7.099 2.058 0.600 0.329 0.556 0.222 CB 1.560 13 residues pruned to eliminate duplicates Z: 6 2.583 1.478 0.517 0.302 0.600 0.600 CB 1.072 Z: 12 8.149 1.822 0.397 0.460 0.818 0.455 CB 1.229 12 residues pruned to eliminate duplicates Z: 7 4.727 1.612 0.378 0.387 0.833 0.500 N 1.175 Z: 7 3.095 1.603 0.485 0.291 0.667 0.167 CB 1.006 7 1.809 1.303 0.234 0.266 0.667 0.500 CB 0.899 ? Z: 6 3.296 1.440 0.339 0.412 0.800 0.400 CB 1.048 Z: 8 3.403 1.407 0.413 0.286 0.714 0.429 O 1.152 Z: 6 8.169 1.724 0.410 0.602 1.000 0.400 N 1.365 Z: 11 4.263 1.815 0.309 0.236 0.600 0.400 N 1.285 Z: 8 4.745 1.665 0.180 0.359 0.857 0.714 CB 1.241 Z: 6 3.983 1.356 0.356 0.385 1.000 0.600 CB 1.095 Z: 10 6.752 1.753 0.585 0.382 0.667 0.444 N 1.378 10 residues pruned to eliminate duplicates Z: 6 3.109 1.574 0.429 0.242 0.600 0.400 O 1.390 Z: 6 2.375 1.470 0.469 0.280 0.800 0.600 O 0.788 Z: 15 8.484 1.843 0.339 0.358 0.857 0.429 CB 1.250 14 residues pruned to eliminate duplicates Z: 6 3.799 1.316 1.133 0.456 0.600 0.400 O 1.055 Z: 9 2.322 1.461 0.365 0.308 0.625 0.375 CB 0.815 Z: 8 5.957 1.604 0.583 0.319 0.857 0.571 CB 1.263 Z: 10 3.970 1.388 0.658 0.302 0.778 0.556 N 0.922 Z: 7 5.586 1.711 0.478 0.394 0.667 0.500 CA 1.514 Z: 7 2.182 1.373 -0.201 0.247 0.833 0.667 O 1.305 Z: 10 7.901 1.666 0.673 0.488 0.778 0.444 CB 1.230 10 residues pruned to eliminate duplicates Z: 8 5.088 1.723 0.029 0.303 1.000 0.714 CB 1.351 Z: 6 3.252 1.694 1.107 0.195 0.400 0.200 CB 1.466 Z: 8 3.890 1.370 0.310 0.300 0.857 0.286 CB 1.195 Z: 6 7.331 1.886 0.317 0.850 0.800 0.600 CB 1.223 6 residues pruned to eliminate duplicates Z: 7 7.986 1.891 0.360 0.382 0.833 0.500 CB 1.725 Z: 7 2.026 1.093 0.362 0.450 0.833 0.500 O 0.702 Z: 11 5.578 1.691 0.150 0.277 0.800 0.400 N 1.458 Z: 7 3.779 1.427 0.511 0.454 0.667 0.167 N 1.124 6 1.057 1.274 -0.025 0.248 0.600 0.400 CB 0.847 ? Z: 8 2.442 1.573 0.420 0.225 0.714 0.286 CB 0.798 Z: 7 2.497 1.407 0.105 0.489 0.667 0.500 N 0.994 Z: 6 2.225 1.500 -0.031 0.458 0.800 0.600 CB 0.894 Z: 8 2.177 1.325 0.391 0.192 0.571 0.429 CB 1.129 Z: 12 5.025 1.580 -0.003 0.423 0.818 0.455 CB 1.274 Z: 10 4.137 1.693 0.025 0.405 0.778 0.444 CB 1.128 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.359 1.793 0.459 0.317 0.600 0.600 O 1.171 Z: 6 6.120 1.697 0.581 0.489 1.000 0.400 CB 1.032 7 residues pruned to eliminate duplicates Z: 6 7.130 1.916 0.744 0.506 0.800 0.600 CB 1.186 Z: 6 3.664 1.312 0.541 0.347 0.800 0.400 CB 1.197 6 residues pruned to eliminate duplicates Z: 7 8.388 1.707 0.799 0.567 0.833 0.333 CB 1.254 6 residues pruned to eliminate duplicates Z: 6 9.106 1.796 0.440 0.518 1.000 0.400 CB 1.547 7 residues pruned to eliminate duplicates Z: 8 4.946 1.684 0.401 0.333 0.714 0.429 O 1.331 8 residues pruned to eliminate duplicates Z: 8 5.082 1.691 0.398 0.218 0.857 0.286 CB 1.320 6 residues pruned to eliminate duplicates Z: 7 5.147 1.688 0.464 0.470 0.667 0.500 CB 1.314 7 residues pruned to eliminate duplicates Z: 17 8.877 1.826 0.446 0.343 0.688 0.250 CB 1.449 Z: 16 14.515 1.738 0.555 0.695 0.867 0.400 O 1.340 17 residues pruned to eliminate duplicates Z: 11 14.867 2.028 0.469 0.673 0.800 0.700 O 1.682 11 residues pruned to eliminate duplicates Z: 9 9.155 1.787 0.200 0.702 0.875 0.625 CB 1.435 9 residues pruned to eliminate duplicates Z: 15 18.413 1.886 0.615 0.740 0.857 0.643 O 1.520 30 residues pruned to eliminate duplicates Z: 8 7.417 1.831 0.073 0.800 0.857 0.714 CB 1.280 8 residues pruned to eliminate duplicates Z: 14 16.500 1.934 0.510 0.648 0.923 0.615 CB 1.479 14 residues pruned to eliminate duplicates Z: 14 7.479 1.927 0.550 0.340 0.615 0.385 CB 1.344 14 residues pruned to eliminate duplicates Z: 8 9.141 2.183 0.396 0.514 0.714 0.429 CB 1.566 8 residues pruned to eliminate duplicates Z: 8 10.460 2.105 0.446 0.479 0.857 0.571 N 1.547 8 residues pruned to eliminate duplicates Z: 10 13.910 2.128 0.531 0.516 0.778 0.556 CB 1.802 12 residues pruned to eliminate duplicates Z: 15 22.201 1.983 0.706 0.753 0.857 0.714 CB 1.634 25 residues pruned to eliminate duplicates Z: 16 21.146 1.857 0.832 0.767 0.867 0.800 CB 1.462 16 residues pruned to eliminate duplicates Z: 13 15.172 1.898 0.491 0.590 0.917 0.833 CB 1.549 13 residues pruned to eliminate duplicates Z: 6 6.579 1.635 0.473 0.771 0.800 0.800 CB 1.202 6 residues pruned to eliminate duplicates Z: 10 8.648 1.799 0.345 0.610 0.889 0.667 CB 1.207 14 residues pruned to eliminate duplicates Z: 10 10.089 1.833 0.387 0.604 0.889 0.444 N 1.347 7 residues pruned to eliminate duplicates Z: 10 9.132 1.868 0.298 0.572 0.889 0.333 N 1.317 8 residues pruned to eliminate duplicates Z: 8 9.001 1.875 0.133 0.766 0.857 0.571 CB 1.475 8 residues pruned to eliminate duplicates Z: 12 12.410 1.911 0.262 0.545 0.909 0.364 CB 1.632 12 residues pruned to eliminate duplicates Z: 17 10.198 1.755 0.670 0.459 0.625 0.375 CB 1.451 17 residues pruned to eliminate duplicates Z: 11 7.145 1.711 0.633 0.570 0.600 0.400 N 1.260 11 residues pruned to eliminate duplicates Z: 6 3.082 1.441 0.761 0.388 0.600 0.200 CB 1.019 6 residues pruned to eliminate duplicates Z: 6 2.932 1.642 0.386 0.581 0.800 0.200 CB 0.666 Z: 8 5.810 1.565 0.155 0.714 1.000 0.429 CB 1.001 6 residues pruned to eliminate duplicates Z: 6 6.717 1.753 0.349 0.813 1.000 0.800 CB 0.967 Z: 10 10.429 1.754 0.691 0.674 0.778 0.444 CB 1.284 6 residues pruned to eliminate duplicates Z: 10 9.031 1.631 0.298 0.739 1.000 0.556 O 1.148 9 residues pruned to eliminate duplicates Z: 6 4.845 1.222 0.784 0.555 1.000 0.200 N 0.943 6 residues pruned to eliminate duplicates Z: 10 7.761 1.923 0.213 0.313 0.889 0.333 CB 1.535 Z: 6 8.331 1.975 0.606 0.617 0.800 0.200 CB 1.314 Z: 6 5.571 1.675 0.521 0.379 0.800 0.200 N 1.390 5 residues pruned to eliminate duplicates Z: 8 5.601 1.951 0.483 0.274 0.571 0.286 N 1.654 13 residues pruned to eliminate duplicates Z: 6 3.185 1.788 0.184 0.295 0.600 0.400 O 1.411 Z: 7 8.739 1.904 0.715 0.497 1.000 0.333 CB 1.095 12 residues pruned to eliminate duplicates Z: 7 6.258 1.868 0.111 0.750 1.000 0.667 CB 0.985 7 residues pruned to eliminate duplicates Z: 35 10.345 1.587 0.416 0.309 0.765 0.265 CB 1.277 Z: 6 9.352 1.877 0.464 0.844 1.000 0.600 CB 1.132 6 residues pruned to eliminate duplicates Z: 6 6.281 1.613 0.755 0.580 0.800 0.200 CB 1.148 Z: 6 4.914 1.631 0.673 0.516 0.800 0.600 CB 0.991 29 residues pruned to eliminate duplicates Z: 19 10.891 1.901 0.362 0.365 0.722 0.278 N 1.587 19 residues pruned to eliminate duplicates Z: 20 10.962 1.973 0.315 0.311 0.789 0.263 CB 1.513 20 residues pruned to eliminate duplicates Z: 6 2.583 1.831 -0.004 0.152 0.800 0.200 CB 1.215 Z: 7 6.106 2.035 -0.084 0.705 0.833 0.667 CB 1.331 7 residues pruned to eliminate duplicates Z: 7 8.327 1.939 0.279 0.598 1.000 0.667 CB 1.248 7 residues pruned to eliminate duplicates Z: 7 9.625 1.886 0.601 0.613 1.000 0.500 CB 1.169 7 residues pruned to eliminate duplicates Z: 8 7.246 1.859 0.544 0.656 0.857 0.429 CB 0.963 8 residues pruned to eliminate duplicates Z: 7 9.704 1.811 0.854 0.818 0.833 0.667 CB 1.075 7 residues pruned to eliminate duplicates Z: 8 11.940 1.864 0.754 0.826 1.000 0.714 CB 1.041 8 residues pruned to eliminate duplicates Z: 7 8.863 1.805 0.573 0.752 1.000 0.833 CB 1.018 7 residues pruned to eliminate duplicates 122 residues left after pruning, divided into chains as follows: A: 10 B: 7 C: 8 D: 6 E: 16 F: 17 G: 22 H: 9 I: 16 J: 11 CC for partial structure against native data = 13.81 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.299, Contrast = 0.500, Connect. = 0.652 for dens.mod. cycle 1 = 0.299, Contrast = 0.572, Connect. = 0.664 for dens.mod. cycle 2 = 0.299, Contrast = 0.597, Connect. = 0.694 for dens.mod. cycle 3 = 0.299, Contrast = 0.592, Connect. = 0.702 for dens.mod. cycle 4 = 0.299, Contrast = 0.588, Connect. = 0.707 for dens.mod. cycle 5 = 0.299, Contrast = 0.587, Connect. = 0.712 for dens.mod. cycle 6 = 0.299, Contrast = 0.584, Connect. = 0.715 for dens.mod. cycle 7 = 0.299, Contrast = 0.583, Connect. = 0.718 for dens.mod. cycle 8 = 0.299, Contrast = 0.582, Connect. = 0.720 for dens.mod. cycle 9 = 0.299, Contrast = 0.581, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1093 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 319 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 5.156 1.961 0.627 0.432 0.429 0.286 O 1.530 B: 8 7.510 2.165 0.279 0.210 0.857 0.286 CB 1.686 C: 7 4.983 2.095 0.853 0.245 0.500 0.333 N 1.407 D: 6 4.413 2.266 0.144 0.371 0.600 0.400 N 1.457 6 residues pruned to eliminate duplicates E: 13 9.593 2.131 0.771 0.173 0.750 0.500 N 1.454 F: 6 4.070 1.909 -0.195 0.674 0.800 0.800 CB 1.260 G: 11 8.842 1.690 0.475 0.688 0.800 0.600 CB 1.180 H: 8 8.413 1.986 0.659 0.337 0.857 0.429 CB 1.346 I: 7 6.695 1.639 0.279 0.797 0.833 0.500 CB 1.206 J: 6 3.124 1.916 -0.141 0.448 0.800 0.800 CB 1.119 K: 9 8.366 1.815 0.400 0.524 0.875 0.500 CB 1.300 L: 6 3.593 1.728 -0.008 0.344 0.800 0.400 CB 1.388 M: 15 7.766 1.725 0.538 0.382 0.714 0.500 CB 1.242 N: 9 7.411 1.970 0.637 0.418 0.750 0.625 CB 1.180 O: 10 18.254 1.996 1.055 0.461 0.889 0.667 N 1.736 P: 7 8.773 2.148 0.449 0.587 0.833 0.500 CB 1.270 Q: 6 13.889 1.926 0.944 0.742 1.000 0.400 CB 1.336 R: 6 7.480 2.154 0.164 0.722 0.800 0.600 CB 1.365 S: 7 6.057 1.691 0.677 0.504 0.667 0.500 CB 1.302 T: 7 5.953 1.845 0.267 0.365 0.833 0.333 CB 1.442 U: 10 6.718 1.639 0.409 0.770 0.667 0.444 CB 1.145 V: 7 9.116 1.981 0.274 0.802 1.000 0.667 CB 1.132 5 residues pruned to eliminate duplicates W: 11 6.375 1.711 0.431 0.317 0.700 0.400 O 1.440 X: 11 6.279 1.722 0.228 0.443 0.800 0.500 CB 1.244 11 residues pruned to eliminate duplicates Y: 8 4.316 1.704 0.133 0.383 0.714 0.571 CB 1.339 Z: 6 3.328 1.562 0.046 0.479 1.000 0.600 CB 0.930 Z: 8 5.814 1.677 0.152 0.580 0.714 0.571 CB 1.473 Z: 7 6.282 1.483 0.636 0.410 0.833 0.333 O 1.393 Z: 6 3.465 1.698 0.537 0.358 0.800 0.400 N 0.865 6 1.987 1.306 0.668 0.307 0.600 0.400 N 0.842 ? Z: 6 2.710 1.784 0.117 0.460 0.600 0.400 CB 1.056 Z: 7 4.034 1.721 0.288 0.372 0.667 0.500 CB 1.277 Z: 7 5.468 1.672 0.323 0.507 0.667 0.500 CB 1.504 6 residues pruned to eliminate duplicates Z: 11 10.073 1.927 0.706 0.247 0.800 0.700 N 1.621 Z: 6 2.878 1.327 0.676 0.266 0.800 0.600 N 0.944 Z: 6 4.691 1.388 0.291 0.838 1.000 1.000 CB 0.875 Z: 7 10.780 1.806 0.591 0.697 0.833 0.333 CB 1.535 Z: 6 9.312 1.994 0.460 0.429 1.000 0.600 CB 1.540 Z: 16 8.239 1.688 0.460 0.450 0.867 0.467 CB 1.049 21 residues pruned to eliminate duplicates Z: 7 3.854 1.855 -0.197 0.490 0.833 0.333 CB 1.281 Z: 13 2.151 1.464 0.393 0.166 0.500 0.250 CB 0.914 Z: 7 2.623 1.272 0.408 0.241 0.833 0.333 CB 0.969 Z: 6 4.923 1.899 -0.021 0.482 0.800 0.800 O 1.506 4 residues pruned to eliminate duplicates 6 1.164 1.568 0.136 0.275 0.600 0.600 CB 0.628 ? Z: 11 3.069 1.213 0.620 0.224 0.700 0.100 CB 0.974 Z: 7 5.826 1.500 0.580 0.376 1.000 0.667 O 1.146 Z: 8 7.041 1.576 0.509 0.465 0.857 0.286 CB 1.353 Z: 8 4.323 1.523 0.496 0.422 0.714 0.571 CB 1.090 Z: 7 2.867 1.599 0.311 0.323 0.667 0.500 CB 1.018 Z: 6 2.940 1.462 0.850 0.450 0.400 0.400 N 1.280 Z: 9 3.606 1.461 0.279 0.222 0.750 0.375 CB 1.259 Z: 7 5.986 1.682 0.104 0.535 1.000 0.667 CB 1.271 Z: 6 3.791 1.458 0.319 0.484 0.800 0.200 CB 1.120 7 1.598 1.349 0.009 0.622 0.500 0.333 O 0.854 ? Z: 6 2.474 1.357 0.028 0.388 1.000 0.600 N 0.894 Z: 11 2.696 1.460 -0.167 0.224 0.800 0.300 O 1.210 7 0.959 1.451 0.057 0.251 0.333 0.333 N 1.019 ? Z: 6 3.937 1.370 0.568 0.498 0.800 0.400 CB 1.026 6 1.591 1.633 0.369 0.298 0.600 0.600 CB 0.665 ? Z: 6 2.194 1.369 0.255 0.281 0.800 0.400 O 0.914 Z: 7 5.948 1.729 0.409 0.523 0.667 0.333 CB 1.463 Using tripeptides from previous cycle as seeds Z: 8 9.844 1.654 0.418 0.613 1.000 0.714 O 1.425 Z: 6 6.831 1.676 0.266 0.660 1.000 0.600 CB 1.241 6 residues pruned to eliminate duplicates Z: 6 2.417 1.808 0.119 0.416 0.600 0.400 CB 0.971 6 residues pruned to eliminate duplicates Z: 9 4.782 1.790 0.230 0.296 0.625 0.250 N 1.543 16 residues pruned to eliminate duplicates Z: 7 7.985 1.796 0.810 0.508 0.667 0.500 O 1.493 Z: 12 12.962 2.045 0.741 0.569 0.727 0.455 O 1.412 6 residues pruned to eliminate duplicates Z: 8 15.667 2.027 0.609 0.731 1.000 0.714 CB 1.475 8 residues pruned to eliminate duplicates Z: 12 14.760 2.167 0.540 0.530 0.818 0.455 CB 1.581 11 residues pruned to eliminate duplicates Z: 12 22.434 1.899 0.891 0.837 1.000 0.545 N 1.408 12 residues pruned to eliminate duplicates Z: 18 19.985 1.902 0.563 0.759 0.941 0.824 CB 1.376 14 residues pruned to eliminate duplicates Z: 17 19.372 1.948 0.742 0.696 0.875 0.438 CB 1.364 17 residues pruned to eliminate duplicates Z: 12 20.636 2.213 0.666 0.634 0.818 0.727 N 1.818 13 residues pruned to eliminate duplicates Z: 15 22.308 2.034 0.614 0.764 0.929 0.714 CB 1.548 15 residues pruned to eliminate duplicates Z: 11 16.884 2.101 0.520 0.695 0.900 0.500 CB 1.554 11 residues pruned to eliminate duplicates Z: 10 14.348 2.150 0.652 0.547 0.778 0.333 CB 1.653 10 residues pruned to eliminate duplicates Z: 6 3.608 1.652 0.691 0.297 0.800 0.600 O 0.906 Z: 9 9.082 1.812 0.923 0.460 0.750 0.375 CB 1.280 4 residues pruned to eliminate duplicates Z: 7 4.265 1.644 0.193 0.476 0.667 0.333 CB 1.364 Z: 6 6.631 1.553 0.510 0.451 1.000 0.600 O 1.329 Z: 9 10.746 1.989 0.160 0.637 1.000 0.625 N 1.448 7 residues pruned to eliminate duplicates Z: 9 8.175 1.981 0.376 0.657 0.750 0.375 N 1.222 9 residues pruned to eliminate duplicates Z: 12 9.662 1.951 0.148 0.578 0.818 0.545 N 1.474 10 residues pruned to eliminate duplicates Z: 10 9.805 1.681 0.692 0.846 0.889 0.778 CB 0.960 21 residues pruned to eliminate duplicates Z: 7 6.055 1.695 0.518 0.547 0.667 0.500 N 1.376 7 residues pruned to eliminate duplicates Z: 17 10.625 1.871 0.406 0.550 0.688 0.438 N 1.399 26 residues pruned to eliminate duplicates Z: 9 7.187 1.734 0.242 0.588 0.875 0.500 CB 1.240 7 residues pruned to eliminate duplicates Z: 10 8.611 1.752 0.159 0.789 0.889 0.556 CB 1.233 10 residues pruned to eliminate duplicates Z: 9 5.433 1.919 0.142 0.521 0.750 0.375 CB 1.145 9 residues pruned to eliminate duplicates Z: 9 6.251 1.728 0.539 0.391 0.750 0.125 N 1.244 Z: 11 4.164 1.357 0.655 0.484 0.600 0.200 CB 0.993 11 residues pruned to eliminate duplicates Z: 9 3.087 1.915 0.165 0.172 0.500 0.125 N 1.456 9 residues pruned to eliminate duplicates Z: 10 6.531 1.807 0.607 0.260 0.667 0.111 CB 1.480 8 residues pruned to eliminate duplicates Z: 9 6.633 1.744 0.426 0.459 0.875 0.250 CB 1.123 9 residues pruned to eliminate duplicates Z: 8 5.426 2.139 -0.023 0.528 0.857 0.429 CB 1.114 Z: 6 4.330 1.995 -0.093 0.779 1.000 0.800 CB 0.836 6 residues pruned to eliminate duplicates Z: 9 9.913 1.707 0.304 0.762 1.000 0.750 CB 1.247 8 residues pruned to eliminate duplicates Z: 9 10.789 1.702 0.503 0.814 0.875 0.875 CB 1.297 9 residues pruned to eliminate duplicates Z: 7 8.494 1.830 0.269 0.842 1.000 0.667 CB 1.113 7 residues pruned to eliminate duplicates Z: 10 5.583 1.771 0.201 0.481 0.667 0.111 CB 1.339 Z: 8 12.364 1.717 0.599 0.870 1.000 0.857 CB 1.243 16 residues pruned to eliminate duplicates Z: 8 6.168 1.916 -0.024 0.775 1.000 0.857 CB 0.978 8 residues pruned to eliminate duplicates Z: 7 7.224 1.806 0.543 0.582 0.833 0.500 CB 1.174 7 residues pruned to eliminate duplicates Z: 7 5.478 1.759 0.503 0.499 0.667 0.333 N 1.270 Z: 6 5.446 1.840 0.770 0.452 0.800 0.600 CB 0.982 5 residues pruned to eliminate duplicates 6 1.685 1.512 0.367 0.137 0.600 0.200 CB 0.955 ? Z: 7 3.991 1.610 0.481 0.309 0.667 0.333 N 1.268 Z: 7 4.636 1.425 0.740 0.332 0.833 0.500 N 1.102 6 residues pruned to eliminate duplicates Z: 7 2.379 1.414 0.547 0.281 0.667 0.333 N 0.853 122 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 6 D: 7 E: 9 F: 6 G: 8 H: 10 I: 17 J: 19 K: 9 L: 8 M: 11 CC for partial structure against native data = 13.29 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.299, Contrast = 0.497, Connect. = 0.647 for dens.mod. cycle 1 = 0.299, Contrast = 0.563, Connect. = 0.662 for dens.mod. cycle 2 = 0.299, Contrast = 0.587, Connect. = 0.691 for dens.mod. cycle 3 = 0.299, Contrast = 0.577, Connect. = 0.701 for dens.mod. cycle 4 = 0.299, Contrast = 0.573, Connect. = 0.707 for dens.mod. cycle 5 = 0.299, Contrast = 0.571, Connect. = 0.711 for dens.mod. cycle 6 = 0.299, Contrast = 0.570, Connect. = 0.715 for dens.mod. cycle 7 = 0.299, Contrast = 0.569, Connect. = 0.718 for dens.mod. cycle 8 = 0.299, Contrast = 0.569, Connect. = 0.720 for dens.mod. cycle 9 = 0.299, Contrast = 0.568, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1089 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 308 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 7.046 2.172 0.362 0.301 0.714 0.429 CB 1.574 B: 10 20.030 2.148 0.780 0.823 0.778 0.778 CB 1.698 C: 13 9.771 1.878 0.563 0.378 0.667 0.417 CB 1.641 D: 9 4.669 1.828 0.329 0.248 0.625 0.375 CB 1.452 E: 14 20.032 1.975 0.926 0.706 0.846 0.692 CB 1.431 10 residues pruned to eliminate duplicates F: 8 4.627 1.866 0.013 0.582 0.714 0.429 CB 1.198 G: 15 7.627 1.839 0.430 0.378 0.714 0.429 CB 1.235 H: 10 2.329 1.726 -0.103 0.192 0.556 0.333 CB 1.304 I: 8 4.212 1.855 0.817 0.313 0.714 0.286 CB 0.813 J: 12 10.651 1.962 0.759 0.535 0.727 0.455 CB 1.236 12 residues pruned to eliminate duplicates K: 7 7.290 2.393 0.452 0.207 0.667 0.333 CB 1.819 L: 6 2.530 1.708 0.441 0.479 1.000 0.400 CB 0.470 M: 6 5.588 1.799 0.074 0.624 1.000 0.600 CB 1.150 N: 8 6.560 1.655 0.301 0.691 0.714 0.571 O 1.353 O: 11 6.200 1.783 0.467 0.353 0.700 0.400 N 1.256 P: 8 7.833 1.906 0.446 0.720 0.714 0.571 CB 1.233 Q: 9 3.906 1.643 0.358 0.412 0.625 0.375 CB 1.087 R: 8 4.824 1.656 0.512 0.399 0.571 0.286 CB 1.417 S: 7 3.273 1.760 0.572 0.233 0.500 0.333 O 1.319 T: 7 6.073 1.991 0.624 0.316 0.667 0.333 N 1.408 U: 7 4.402 1.738 0.555 0.240 0.667 0.500 CB 1.348 V: 9 2.896 1.848 -0.096 0.234 0.750 0.375 CB 1.114 10 residues pruned to eliminate duplicates W: 8 6.316 1.944 0.132 0.581 0.857 0.429 CB 1.171 X: 6 2.539 1.534 0.977 0.282 0.400 0.400 CB 1.197 Y: 11 19.563 2.131 0.636 0.649 1.000 0.500 CB 1.544 15 residues pruned to eliminate duplicates Z: 9 12.936 2.275 0.657 0.428 0.750 0.500 N 1.743 6 residues pruned to eliminate duplicates Z: 12 6.930 1.756 0.412 0.361 0.818 0.091 CB 1.196 10 residues pruned to eliminate duplicates Z: 9 10.395 2.132 0.518 0.420 0.875 0.625 CB 1.411 11 residues pruned to eliminate duplicates Z: 7 6.947 1.761 0.739 0.412 0.667 0.500 N 1.523 Z: 6 7.427 1.728 0.826 0.499 0.800 0.400 CB 1.316 6 residues pruned to eliminate duplicates Z: 6 4.157 1.580 0.303 0.625 0.800 0.600 CB 1.004 Z: 8 5.825 1.933 -0.014 0.370 1.000 0.429 CB 1.327 Z: 12 3.601 1.575 0.198 0.226 0.727 0.364 CB 1.090 Z: 6 3.976 1.566 0.626 0.305 0.800 0.600 CB 1.084 Z: 8 8.042 1.766 0.768 0.578 1.000 0.286 CB 0.903 16 residues pruned to eliminate duplicates Z: 8 8.448 1.924 0.178 0.868 1.000 0.571 CB 1.030 8 residues pruned to eliminate duplicates Z: 7 11.058 2.218 0.039 0.823 1.000 0.833 CB 1.482 6 1.099 1.520 -0.051 0.299 0.600 0.400 CB 0.711 ? Z: 6 3.012 1.469 0.501 0.423 0.800 0.400 CB 0.828 Z: 6 5.918 1.552 1.091 0.632 0.800 0.600 CB 0.900 Z: 6 4.229 1.772 -0.079 0.256 1.000 0.200 N 1.533 Z: 7 5.355 1.668 0.500 0.408 0.667 0.500 CB 1.443 Z: 8 7.325 1.666 0.323 0.568 0.857 0.286 CB 1.371 Z: 7 3.518 1.483 0.632 0.592 0.500 0.500 O 1.087 8 1.959 1.385 0.507 0.212 0.571 0.429 N 0.873 ? Z: 8 5.065 1.372 0.442 0.475 0.857 0.571 O 1.158 Z: 14 9.593 1.419 0.781 0.711 0.769 0.615 N 1.130 Z: 19 4.929 1.606 0.478 0.145 0.611 0.222 CB 1.243 Z: 10 4.778 1.644 0.115 0.230 0.889 0.556 CB 1.339 6 1.560 1.398 0.401 0.100 0.800 0.400 CB 0.742 ? 7 1.268 1.389 0.068 0.395 0.500 0.333 CB 0.780 ? 6 1.883 1.430 0.086 0.305 0.600 0.600 O 1.123 ? Z: 9 2.242 1.496 0.278 0.235 0.500 0.375 CB 1.130 Z: 8 2.907 1.179 0.428 0.401 0.857 0.429 N 0.845 Z: 13 8.242 1.802 0.806 0.199 0.750 0.333 N 1.395 Z: 8 5.162 1.649 0.131 0.278 0.857 0.286 O 1.567 Z: 6 3.219 1.428 0.709 0.314 0.600 0.400 N 1.207 Z: 7 5.949 1.574 0.475 0.534 0.833 0.667 CB 1.214 7 residues pruned to eliminate duplicates Z: 9 5.096 1.542 0.325 0.367 0.875 0.500 CB 1.163 Z: 6 3.370 1.656 0.662 0.297 0.600 0.400 N 1.146 Z: 7 2.982 1.641 0.285 0.200 0.667 0.333 CB 1.237 7 residues pruned to eliminate duplicates Z: 13 7.108 1.879 0.424 0.314 0.583 0.167 CB 1.615 Z: 9 2.897 1.764 0.170 0.392 0.625 0.375 CB 0.890 Z: 10 8.927 1.857 0.743 0.384 0.889 0.778 N 1.171 Z: 7 3.422 1.309 0.189 0.460 0.833 0.333 CB 1.122 Z: 9 8.203 2.095 0.413 0.245 0.750 0.625 CB 1.754 Z: 15 5.649 1.588 0.663 0.235 0.714 0.214 N 1.088 Using tripeptides from previous cycle as seeds Z: 8 4.426 1.897 0.277 0.268 0.571 0.429 N 1.573 8 residues pruned to eliminate duplicates Z: 7 4.780 1.917 0.245 0.258 0.667 0.333 N 1.617 7 residues pruned to eliminate duplicates Z: 7 3.909 1.894 0.270 0.232 0.667 0.333 CB 1.359 7 residues pruned to eliminate duplicates Z: 7 3.738 1.881 0.311 0.293 0.500 0.333 N 1.561 7 residues pruned to eliminate duplicates Z: 7 3.925 1.653 0.450 0.449 0.667 0.167 O 1.057 Z: 6 11.453 1.737 0.518 0.725 1.000 0.200 CB 1.586 13 residues pruned to eliminate duplicates Z: 6 8.688 1.718 0.780 0.695 0.800 0.400 CB 1.329 25 residues pruned to eliminate duplicates Z: 7 4.599 1.781 0.594 0.495 0.500 0.000 CB 1.331 14 residues pruned to eliminate duplicates Z: 6 4.072 1.897 0.486 0.228 0.600 0.000 CB 1.478 Z: 7 7.483 1.880 0.769 0.334 0.833 0.333 CB 1.321 6 residues pruned to eliminate duplicates Z: 6 3.004 1.283 0.436 0.335 0.800 0.400 CB 1.092 Z: 6 5.713 1.818 -0.189 0.652 1.000 0.800 CB 1.503 Z: 7 3.403 1.648 0.202 0.388 0.833 0.167 CB 0.947 Z: 6 2.524 1.442 0.185 0.368 0.800 0.400 CB 0.952 Z: 11 18.669 2.141 0.405 0.853 1.000 1.000 O 1.451 6 residues pruned to eliminate duplicates Z: 12 18.199 2.040 0.463 0.763 0.909 0.636 O 1.601 10 residues pruned to eliminate duplicates Z: 11 19.389 2.109 0.678 0.700 0.800 0.700 O 1.804 11 residues pruned to eliminate duplicates Z: 11 20.109 2.161 0.571 0.788 0.800 0.700 O 1.818 Z: 10 24.820 2.172 0.789 0.848 0.889 0.889 CB 1.777 10 residues pruned to eliminate duplicates Z: 16 20.192 1.837 0.834 0.788 0.933 0.800 CB 1.287 16 residues pruned to eliminate duplicates Z: 13 11.817 2.037 0.615 0.508 0.750 0.417 CB 1.372 8 residues pruned to eliminate duplicates Z: 14 20.281 2.009 0.805 0.711 0.846 0.615 CB 1.513 Z: 18 23.890 1.854 0.731 0.770 0.941 0.824 CB 1.511 80 residues pruned to eliminate duplicates Z: 15 18.207 1.962 0.649 0.672 0.786 0.571 CB 1.633 15 residues pruned to eliminate duplicates Z: 9 8.824 1.803 0.501 0.640 0.875 0.375 CB 1.156 9 residues pruned to eliminate duplicates Z: 14 4.388 1.786 0.363 0.176 0.538 0.308 N 1.373 Z: 11 10.901 1.879 0.299 0.716 0.900 0.200 CB 1.291 Z: 6 8.800 2.056 0.552 0.661 0.600 0.400 O 1.769 6 residues pruned to eliminate duplicates Z: 8 2.672 2.100 0.192 0.408 0.286 0.143 N 1.555 8 residues pruned to eliminate duplicates Z: 7 5.562 2.154 0.507 0.369 0.500 0.167 N 1.609 7 residues pruned to eliminate duplicates Z: 10 11.211 2.024 0.553 0.470 0.778 0.222 CB 1.575 11 residues pruned to eliminate duplicates Z: 11 8.786 1.846 0.237 0.665 0.800 0.700 CB 1.306 10 residues pruned to eliminate duplicates Z: 10 9.578 1.870 0.311 0.645 0.889 0.444 CB 1.279 10 residues pruned to eliminate duplicates Z: 9 7.955 1.891 0.318 0.581 0.750 0.375 CB 1.391 9 residues pruned to eliminate duplicates Z: 11 8.530 1.703 0.560 0.615 0.800 0.600 CB 1.139 9 residues pruned to eliminate duplicates Z: 6 5.677 1.655 1.212 0.839 1.000 0.800 CB 0.518 6 residues pruned to eliminate duplicates Z: 6 10.418 2.228 0.350 0.555 1.000 0.400 N 1.469 Z: 9 11.849 1.939 0.366 0.787 1.000 0.750 CB 1.228 13 residues pruned to eliminate duplicates Z: 8 5.923 1.887 0.121 0.747 0.857 0.857 CB 0.990 8 residues pruned to eliminate duplicates Z: 7 8.857 2.065 0.268 0.677 1.000 0.833 CB 1.173 7 residues pruned to eliminate duplicates Z: 8 10.696 1.958 0.539 0.643 1.000 0.429 CB 1.174 8 residues pruned to eliminate duplicates Z: 12 3.977 1.684 0.586 0.396 0.545 0.455 CB 0.919 11 residues pruned to eliminate duplicates Z: 12 9.387 1.605 0.768 0.612 0.909 0.364 CB 0.986 14 residues pruned to eliminate duplicates Z: 7 5.142 1.698 0.633 0.775 1.000 0.500 CB 0.594 7 residues pruned to eliminate duplicates Z: 6 5.527 1.915 0.337 0.479 0.800 0.600 CB 1.232 6 residues pruned to eliminate duplicates Z: 8 9.321 1.770 0.582 0.549 0.857 0.286 CB 1.400 8 residues pruned to eliminate duplicates Z: 9 10.631 1.730 0.927 0.632 0.875 0.500 CB 1.138 11 residues pruned to eliminate duplicates 115 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 6 D: 6 E: 8 F: 9 G: 6 H: 7 I: 7 J: 19 K: 13 L: 9 M: 10 CC for partial structure against native data = 11.53 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.299, Contrast = 0.493, Connect. = 0.642 for dens.mod. cycle 1 = 0.299, Contrast = 0.571, Connect. = 0.661 for dens.mod. cycle 2 = 0.299, Contrast = 0.595, Connect. = 0.691 for dens.mod. cycle 3 = 0.299, Contrast = 0.589, Connect. = 0.699 for dens.mod. cycle 4 = 0.299, Contrast = 0.585, Connect. = 0.704 for dens.mod. cycle 5 = 0.299, Contrast = 0.582, Connect. = 0.709 for dens.mod. cycle 6 = 0.299, Contrast = 0.580, Connect. = 0.712 for dens.mod. cycle 7 = 0.299, Contrast = 0.579, Connect. = 0.714 for dens.mod. cycle 8 = 0.299, Contrast = 0.578, Connect. = 0.715 for dens.mod. cycle 9 = 0.299, Contrast = 0.578, Connect. = 0.717 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1087 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 309 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 8.634 2.275 0.216 0.276 0.833 0.333 O 1.969 B: 6 3.823 2.041 1.102 0.172 0.600 0.000 CB 0.988 C: 6 4.515 2.016 0.933 0.125 0.600 0.200 CB 1.381 6 residues pruned to eliminate duplicates D: 8 6.217 1.767 0.529 0.508 0.714 0.571 CB 1.209 E: 7 9.613 2.267 0.850 0.262 0.667 0.333 CB 1.842 F: 6 9.091 2.011 0.816 0.657 0.800 0.600 CB 1.203 G: 13 6.947 1.933 0.333 0.372 0.750 0.250 CB 1.190 H: 6 5.248 2.096 0.115 0.846 1.000 1.000 CB 0.746 I: 8 4.360 1.739 0.171 0.417 0.714 0.429 CB 1.235 J: 6 3.425 1.713 0.578 0.374 0.600 0.600 CB 1.081 K: 6 4.341 1.726 -0.041 0.502 0.800 0.600 CB 1.463 L: 8 5.725 2.067 0.191 0.329 0.714 0.429 CB 1.483 8 residues pruned to eliminate duplicates M: 6 3.573 2.023 0.466 0.721 0.600 0.600 CB 0.735 N: 9 8.074 1.817 0.411 0.287 0.875 0.500 O 1.617 O: 9 6.866 1.601 0.621 0.790 1.000 0.625 CB 0.725 P: 6 4.500 1.886 0.031 0.388 0.800 0.600 O 1.457 Q: 9 4.275 1.310 0.954 0.555 0.625 0.375 CB 0.896 R: 6 2.266 2.105 -0.378 0.777 1.000 0.800 CB 0.606 6 residues pruned to eliminate duplicates S: 6 4.503 1.858 0.194 0.425 0.600 0.400 O 1.635 6 residues pruned to eliminate duplicates T: 7 5.600 1.757 0.852 0.406 0.833 0.500 CB 0.930 U: 7 2.677 1.769 -0.263 0.313 0.833 0.500 N 1.238 V: 7 7.589 1.644 1.030 0.514 0.833 0.500 N 1.099 W: 7 5.360 1.742 0.599 0.648 0.667 0.500 CB 1.026 8 residues pruned to eliminate duplicates X: 6 3.086 1.640 0.354 0.314 0.600 0.400 N 1.272 Y: 7 3.668 2.187 0.537 0.214 0.500 0.333 CB 1.247 Z: 10 11.215 2.180 0.225 0.464 0.889 0.444 CB 1.633 17 residues pruned to eliminate duplicates Z: 7 4.428 1.809 -0.080 0.558 0.833 0.667 CB 1.232 Z: 6 4.769 1.557 0.234 0.521 0.800 0.600 CB 1.359 Z: 6 3.406 1.782 0.442 0.385 0.600 0.400 CB 1.116 Z: 6 3.200 1.748 0.506 0.215 0.800 0.600 N 0.950 Z: 6 2.103 1.591 0.343 0.374 1.000 0.800 CB 0.503 Z: 6 3.299 1.804 0.055 0.216 0.800 0.600 CB 1.353 Z: 8 3.881 1.556 0.708 0.235 0.571 0.571 CB 1.313 Z: 6 4.227 1.791 0.031 0.559 0.800 0.600 CB 1.207 Z: 8 2.427 1.594 0.587 0.425 0.714 0.429 CB 0.549 Z: 9 2.553 1.733 0.392 0.180 0.375 0.250 CB 1.468 6 1.117 0.960 0.529 0.295 0.600 0.200 N 0.714 ? Z: 6 4.525 2.053 0.230 0.430 0.800 0.600 CB 1.077 Z: 11 8.800 1.401 0.523 0.907 1.000 1.000 CB 0.927 6 1.831 1.379 0.715 0.103 0.600 0.000 N 0.956 ? Z: 7 4.722 1.545 0.517 0.421 0.833 0.833 CB 1.072 Z: 6 2.588 1.174 0.265 0.830 1.000 1.000 CB 0.586 Z: 6 3.642 1.250 0.326 0.728 1.000 0.400 N 0.800 Z: 7 7.478 1.515 0.662 0.587 0.833 0.500 O 1.339 Z: 10 5.918 1.574 0.429 0.325 0.778 0.222 N 1.367 Z: 6 2.834 1.337 1.279 0.703 0.800 0.400 CB 0.432 Z: 7 3.121 1.715 -0.120 0.258 0.833 0.667 O 1.335 Z: 11 12.186 2.031 0.261 0.500 0.900 0.500 CB 1.672 11 residues pruned to eliminate duplicates Z: 7 4.231 1.614 0.497 0.471 0.667 0.667 N 1.104 Z: 8 2.194 1.687 0.249 0.207 0.571 0.286 CB 0.974 Z: 12 8.258 1.978 0.454 0.339 0.727 0.455 CB 1.418 7 residues pruned to eliminate duplicates Z: 6 4.585 1.240 0.498 0.766 1.000 0.600 N 0.872 Z: 10 4.726 1.590 0.125 0.395 0.889 0.333 O 1.107 7 residues pruned to eliminate duplicates Z: 7 3.994 1.701 0.249 0.236 0.833 0.500 O 1.251 6 1.328 1.732 0.234 0.100 0.400 0.200 CB 1.158 ? Z: 6 2.878 1.459 0.226 0.299 0.800 0.800 CB 1.126 Z: 9 7.176 1.774 0.356 0.372 0.875 0.500 N 1.381 Z: 14 2.656 1.292 0.111 0.165 0.769 0.231 CB 1.003 Z: 6 2.234 1.750 0.514 0.297 0.600 0.400 CB 0.789 Z: 7 4.320 1.419 0.506 0.365 0.833 0.667 O 1.145 Z: 6 3.557 1.301 0.517 0.416 0.800 0.400 O 1.100 Z: 9 3.076 1.555 0.327 0.292 0.750 0.375 CB 0.887 Z: 9 5.914 1.634 0.774 0.421 0.750 0.375 CB 1.044 6 1.374 1.225 0.686 0.180 1.000 0.400 C 0.437 ? Z: 7 2.560 1.474 0.411 0.179 0.667 0.167 N 1.110 Z: 6 3.595 1.290 0.194 0.652 1.000 1.000 CB 0.906 Z: 9 3.144 1.745 0.175 0.224 0.625 0.500 CB 1.198 Z: 13 5.083 1.604 0.491 0.471 0.667 0.333 CB 0.947 Z: 7 3.372 1.305 0.318 0.378 0.833 0.333 N 1.095 Z: 6 3.061 1.649 0.344 0.296 0.600 0.400 N 1.292 Z: 9 8.546 1.750 0.658 0.312 0.875 0.500 N 1.465 7 1.679 1.475 0.045 0.423 0.667 0.667 CB 0.723 ? Z: 6 2.689 1.161 0.349 0.548 0.800 0.400 O 0.916 Z: 8 2.390 1.203 0.321 0.347 0.857 0.429 CB 0.783 9 1.729 1.211 0.482 0.231 0.500 0.250 N 0.932 ? Z: 6 6.777 1.596 0.939 0.295 1.000 0.600 N 1.232 Using tripeptides from previous cycle as seeds Z: 6 2.886 1.640 0.545 0.295 0.600 0.600 O 1.068 6 residues pruned to eliminate duplicates Z: 11 2.568 1.545 0.177 0.239 0.500 0.200 O 1.209 5 residues pruned to eliminate duplicates Z: 6 4.119 1.299 0.575 0.403 1.000 0.000 O 0.998 6 residues pruned to eliminate duplicates Z: 9 4.384 1.625 0.502 0.489 0.750 0.375 CB 0.856 Z: 7 4.341 1.629 0.931 0.543 0.833 0.333 CB 0.648 7 residues pruned to eliminate duplicates Z: 8 5.275 1.346 0.671 0.615 0.714 0.143 CB 1.112 8 residues pruned to eliminate duplicates 6 1.472 1.435 0.551 0.345 0.600 0.000 CB 0.583 ? Z: 8 2.675 1.300 0.020 0.359 1.000 0.286 CB 0.888 Z: 8 2.792 1.348 0.683 0.158 0.714 0.429 CB 0.989 Z: 6 5.833 1.293 0.858 0.435 1.000 1.000 N 1.161 Z: 6 3.465 1.529 0.408 0.307 0.800 0.400 CB 1.115 Z: 6 3.858 1.478 0.313 0.432 1.000 0.800 CB 0.954 3 residues pruned to eliminate duplicates Z: 7 4.690 1.811 0.516 0.408 0.667 0.167 CB 1.152 Z: 6 6.270 2.048 0.905 0.248 0.600 0.000 CB 1.601 7 residues pruned to eliminate duplicates Z: 7 6.279 1.882 1.122 0.244 0.667 0.333 CB 1.294 6 residues pruned to eliminate duplicates Z: 8 6.006 1.346 1.283 0.506 0.857 0.571 CB 0.857 7 residues pruned to eliminate duplicates Z: 7 6.984 1.536 0.335 0.887 0.833 0.500 O 1.203 Z: 14 12.877 1.845 0.486 0.769 0.923 0.692 CB 1.112 6 residues pruned to eliminate duplicates Z: 7 14.475 2.005 0.474 0.743 1.000 0.833 CB 1.609 Z: 16 16.265 1.810 0.500 0.779 0.933 0.800 CB 1.296 22 residues pruned to eliminate duplicates Z: 10 15.672 2.016 0.560 0.723 0.889 0.778 CB 1.529 10 residues pruned to eliminate duplicates Z: 11 13.840 2.067 0.462 0.527 0.800 0.600 O 1.762 11 residues pruned to eliminate duplicates Z: 13 8.055 1.952 0.478 0.479 0.500 0.417 CB 1.647 13 residues pruned to eliminate duplicates Z: 11 15.052 2.081 0.525 0.579 0.800 0.500 N 1.737 25 residues pruned to eliminate duplicates Z: 11 12.996 1.828 0.611 0.735 0.800 0.600 CB 1.412 11 residues pruned to eliminate duplicates Z: 10 7.096 1.770 0.705 0.445 0.667 0.444 CB 1.244 Z: 7 3.186 1.514 0.192 0.571 0.833 0.333 CB 0.808 7 residues pruned to eliminate duplicates Z: 9 4.927 1.874 0.363 0.537 0.875 0.375 CB 0.751 9 residues pruned to eliminate duplicates Z: 8 6.492 1.796 0.889 0.608 0.714 0.429 CB 0.914 8 residues pruned to eliminate duplicates Z: 9 4.347 1.793 0.789 0.232 0.500 0.250 CB 1.310 Z: 10 10.419 1.726 0.377 0.731 0.889 0.444 CB 1.336 7 residues pruned to eliminate duplicates Z: 8 3.699 1.785 -0.049 0.611 0.571 0.571 CB 1.297 8 residues pruned to eliminate duplicates Z: 6 5.886 1.936 0.269 0.595 0.800 0.400 CB 1.222 6 residues pruned to eliminate duplicates Z: 8 6.337 1.805 0.794 0.565 0.857 0.571 CB 0.810 10 residues pruned to eliminate duplicates Z: 11 8.533 1.654 0.537 0.645 0.800 0.600 CB 1.159 9 residues pruned to eliminate duplicates Z: 12 10.779 1.666 0.355 0.713 0.909 0.273 CB 1.305 11 residues pruned to eliminate duplicates Z: 11 6.870 1.762 0.354 0.674 0.800 0.600 CB 0.969 11 residues pruned to eliminate duplicates Z: 7 7.291 1.773 0.739 0.635 0.833 0.667 CB 1.021 6 residues pruned to eliminate duplicates Z: 6 4.896 1.719 0.589 0.829 1.000 0.800 CB 0.603 6 residues pruned to eliminate duplicates Z: 6 4.457 1.667 0.217 0.798 1.000 0.800 CB 0.757 6 residues pruned to eliminate duplicates Z: 9 12.530 1.813 0.674 0.800 0.875 0.625 CB 1.283 Z: 9 14.069 1.983 0.583 0.814 0.875 0.875 CB 1.379 9 residues pruned to eliminate duplicates Z: 8 16.061 2.062 0.767 0.774 0.857 0.571 CB 1.525 9 residues pruned to eliminate duplicates Z: 6 9.420 1.855 0.937 0.764 1.000 0.800 CB 0.928 5 residues pruned to eliminate duplicates Z: 7 13.126 1.990 1.184 0.787 1.000 0.833 CB 0.958 7 residues pruned to eliminate duplicates Z: 7 3.105 1.532 0.396 0.471 0.667 0.333 CB 0.916 5 residues pruned to eliminate duplicates Z: 7 3.700 1.401 0.371 0.777 0.833 0.667 CB 0.739 Z: 7 6.177 1.585 0.705 0.796 1.000 0.667 CB 0.720 7 residues pruned to eliminate duplicates Z: 6 5.836 1.508 0.736 0.788 1.000 0.800 CB 0.774 6 residues pruned to eliminate duplicates Z: 7 4.817 1.858 0.311 0.477 0.833 0.167 CB 0.992 7 residues pruned to eliminate duplicates Z: 7 5.700 1.540 0.516 0.582 0.833 0.500 CB 1.106 5 residues pruned to eliminate duplicates Z: 8 8.734 1.494 0.701 0.806 0.857 0.571 CB 1.161 7 residues pruned to eliminate duplicates Z: 6 4.193 1.610 0.887 0.568 0.600 0.400 CB 0.963 6 residues pruned to eliminate duplicates 125 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 6 E: 7 F: 6 G: 8 H: 11 I: 6 J: 6 K: 8 L: 14 M: 13 N: 11 O: 10 CC for partial structure against native data = 13.13 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.299, Contrast = 0.491, Connect. = 0.650 for dens.mod. cycle 1 = 0.299, Contrast = 0.568, Connect. = 0.662 for dens.mod. cycle 2 = 0.299, Contrast = 0.592, Connect. = 0.692 for dens.mod. cycle 3 = 0.299, Contrast = 0.585, Connect. = 0.700 for dens.mod. cycle 4 = 0.299, Contrast = 0.583, Connect. = 0.706 for dens.mod. cycle 5 = 0.299, Contrast = 0.581, Connect. = 0.711 for dens.mod. cycle 6 = 0.299, Contrast = 0.582, Connect. = 0.714 for dens.mod. cycle 7 = 0.299, Contrast = 0.580, Connect. = 0.717 for dens.mod. cycle 8 = 0.299, Contrast = 0.580, Connect. = 0.719 for dens.mod. cycle 9 = 0.299, Contrast = 0.578, Connect. = 0.720 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1104 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 299 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 9.342 2.130 0.309 0.417 0.833 0.333 N 1.791 B: 6 4.708 1.802 0.189 0.499 0.800 0.600 CB 1.229 C: 6 9.293 2.328 0.362 0.350 0.800 0.400 O 1.928 6 residues pruned to eliminate duplicates D: 7 3.132 1.533 0.271 0.430 1.000 0.667 CB 0.705 7 residues pruned to eliminate duplicates E: 6 9.093 2.089 0.426 0.689 0.800 0.800 CB 1.435 F: 11 7.531 1.962 0.483 0.319 0.800 0.500 CB 1.249 G: 10 3.029 1.867 -0.235 0.457 0.667 0.667 CB 1.108 H: 6 4.079 1.812 0.261 0.517 0.800 0.600 CB 0.981 I: 8 10.219 1.757 0.472 0.814 0.857 0.857 CB 1.326 J: 9 4.651 1.739 0.197 0.187 0.750 0.500 CB 1.535 K: 6 10.144 1.802 0.463 0.607 1.000 0.200 N 1.555 L: 14 8.249 1.658 0.260 0.477 0.846 0.385 CB 1.325 M: 7 3.498 1.573 0.247 0.750 0.667 0.333 CB 0.874 N: 7 6.225 1.938 0.031 0.428 0.833 0.500 O 1.646 O: 7 5.742 1.671 0.675 0.429 0.833 0.667 O 1.081 P: 6 8.272 1.674 1.278 0.686 0.800 0.600 CB 1.023 Q: 6 5.230 1.532 0.222 0.605 1.000 0.400 CB 1.130 R: 8 7.052 1.407 0.701 0.756 0.857 0.714 O 1.035 S: 6 6.846 2.028 0.921 0.751 1.000 0.600 CB 0.628 T: 6 4.161 1.735 0.398 0.298 0.800 0.600 CB 1.201 U: 6 9.902 2.040 0.606 0.680 0.800 0.400 CB 1.431 7 residues pruned to eliminate duplicates V: 7 5.244 1.512 0.384 0.462 1.000 0.667 N 1.063 W: 6 6.832 2.102 0.726 0.220 0.800 0.400 O 1.461 X: 6 4.277 2.129 -0.050 0.645 0.800 0.800 CB 1.032 Y: 7 3.929 1.530 0.300 0.532 0.667 0.333 O 1.172 Z: 8 4.441 1.677 0.912 0.340 0.429 0.429 CB 1.454 Z: 7 4.811 1.879 -0.179 0.661 0.833 0.667 CB 1.316 Z: 6 3.827 1.917 0.166 0.384 0.800 0.400 CB 1.082 Z: 8 2.842 1.483 0.037 0.466 0.714 0.429 N 1.012 Z: 13 5.203 1.576 0.448 0.144 0.833 0.417 N 1.227 Z: 7 2.150 1.572 0.432 0.348 0.500 0.167 CB 0.920 Z: 9 4.822 1.532 0.462 0.256 0.750 0.500 CB 1.343 Z: 6 7.113 2.099 0.053 0.655 1.000 0.600 O 1.246 Z: 6 4.132 1.267 0.453 0.716 1.000 0.800 CB 0.826 Z: 6 8.045 1.975 0.513 0.464 0.800 0.200 N 1.562 Z: 6 5.373 1.587 0.563 0.435 1.000 0.800 N 1.036 Z: 6 2.602 1.530 -0.204 0.491 0.800 0.800 N 1.205 Z: 7 2.139 1.788 0.281 0.083 0.500 0.167 CB 1.308 7 1.852 1.501 0.545 0.083 0.500 0.167 CB 1.118 ? Z: 8 5.403 1.510 0.133 0.565 0.857 0.571 CB 1.307 Z: 7 2.072 1.757 0.271 0.083 0.500 0.167 N 1.299 Z: 12 9.091 1.812 0.523 0.453 0.727 0.455 CB 1.433 Z: 6 2.832 1.481 0.244 0.458 0.800 0.600 N 0.896 Z: 6 4.050 1.546 0.489 0.289 0.800 0.400 N 1.246 Z: 6 2.822 1.270 0.771 0.298 0.800 0.400 N 0.878 6 1.820 2.211 0.562 0.184 0.400 0.200 CB 0.861 ? Z: 6 2.431 1.101 0.415 0.497 1.000 0.600 O 0.700 6 1.957 1.173 0.769 0.353 0.600 0.400 O 0.825 ? Z: 7 2.801 1.698 0.009 0.283 0.667 0.667 CB 1.279 Z: 6 2.231 1.396 0.005 0.295 0.800 0.400 O 1.118 Z: 9 4.437 1.673 0.399 0.319 0.750 0.375 CB 1.091 Z: 7 4.773 1.456 1.199 0.246 0.833 0.333 O 0.979 Z: 7 5.492 1.379 0.785 0.722 1.000 0.833 CB 0.746 Z: 8 3.128 1.468 0.433 0.311 0.571 0.286 N 1.212 Z: 8 2.814 1.381 0.721 0.257 0.714 0.429 CB 0.829 Z: 9 3.259 1.292 0.364 0.360 0.750 0.375 CB 1.014 6 1.787 1.723 0.643 0.268 0.600 0.400 CB 0.613 ? Using tripeptides from previous cycle as seeds Z: 6 4.086 1.433 0.665 0.399 0.800 0.600 CB 1.065 Z: 7 2.893 1.485 0.485 0.167 0.667 0.333 N 1.204 Z: 7 5.685 1.686 0.277 0.289 1.000 0.500 N 1.366 7 residues pruned to eliminate duplicates Z: 6 4.305 1.345 0.264 0.491 1.000 1.000 CB 1.142 Z: 6 2.427 1.193 0.651 0.476 0.600 0.200 O 0.941 Z: 6 2.756 1.235 0.474 0.310 0.800 0.600 CB 1.045 Z: 7 4.774 1.398 0.783 0.395 0.833 0.500 O 1.049 7 residues pruned to eliminate duplicates Z: 6 5.361 1.360 1.008 0.392 0.800 0.400 O 1.230 6 residues pruned to eliminate duplicates Z: 9 2.611 1.600 0.172 0.089 0.625 0.250 O 1.338 Z: 6 5.419 1.500 0.810 0.687 0.800 0.600 CB 0.941 Z: 6 3.222 1.935 0.780 0.235 0.400 0.200 CB 1.423 Z: 6 6.765 1.831 0.888 0.295 0.800 0.600 CB 1.375 6 residues pruned to eliminate duplicates Z: 6 6.793 2.070 0.361 0.675 0.800 0.400 CB 1.147 Z: 8 9.370 1.717 0.569 0.563 0.857 0.571 N 1.442 11 residues pruned to eliminate duplicates Z: 11 10.033 1.682 0.470 0.736 0.900 0.600 CB 1.153 8 residues pruned to eliminate duplicates Z: 7 4.620 1.962 0.470 0.550 0.667 0.500 CB 0.934 7 residues pruned to eliminate duplicates Z: 13 7.679 1.881 0.613 0.358 0.583 0.250 CB 1.460 11 residues pruned to eliminate duplicates Z: 13 9.374 1.841 0.354 0.724 0.833 0.750 CB 1.064 9 residues pruned to eliminate duplicates Z: 12 14.540 1.872 0.726 0.728 0.909 0.909 CB 1.216 12 residues pruned to eliminate duplicates Z: 8 7.953 1.915 0.820 0.608 0.714 0.714 CB 1.090 8 residues pruned to eliminate duplicates Z: 7 3.394 1.654 0.264 0.652 1.000 0.667 CB 0.576 7 residues pruned to eliminate duplicates Z: 11 14.703 1.819 0.735 0.746 0.900 0.400 CB 1.314 7 residues pruned to eliminate duplicates Z: 12 13.865 1.735 0.547 0.755 1.000 0.545 CB 1.241 12 residues pruned to eliminate duplicates Z: 12 11.702 1.805 0.503 0.649 0.818 0.364 CB 1.384 12 residues pruned to eliminate duplicates Z: 10 7.533 1.914 0.288 0.638 0.667 0.333 N 1.343 10 residues pruned to eliminate duplicates Z: 11 8.411 1.938 0.246 0.555 0.700 0.500 CB 1.492 11 residues pruned to eliminate duplicates Z: 9 10.679 2.058 0.245 0.605 0.875 0.375 CB 1.523 9 residues pruned to eliminate duplicates Z: 9 10.910 1.987 0.334 0.660 1.000 0.375 N 1.254 9 residues pruned to eliminate duplicates Z: 10 6.161 1.624 0.161 0.524 0.889 0.333 CB 1.196 5 residues pruned to eliminate duplicates Z: 9 10.462 1.575 0.588 0.784 0.875 0.625 CB 1.316 9 residues pruned to eliminate duplicates Z: 7 4.268 1.541 0.142 0.398 1.000 0.333 O 1.103 7 residues pruned to eliminate duplicates Z: 17 6.583 1.790 0.076 0.305 0.750 0.500 CB 1.416 17 residues pruned to eliminate duplicates Z: 8 9.875 2.110 0.382 0.499 0.714 0.429 N 1.793 7 residues pruned to eliminate duplicates Z: 8 8.873 1.864 0.477 0.824 0.714 0.714 CB 1.288 8 residues pruned to eliminate duplicates Z: 10 7.142 1.895 0.343 0.531 0.778 0.333 CB 1.166 10 residues pruned to eliminate duplicates Z: 8 4.162 1.957 0.475 0.380 0.571 0.429 CB 1.083 8 residues pruned to eliminate duplicates Z: 8 8.892 2.107 0.500 0.613 0.857 0.429 CB 1.114 8 residues pruned to eliminate duplicates Z: 6 3.549 1.880 0.312 0.568 1.000 0.600 CB 0.603 6 residues pruned to eliminate duplicates Z: 8 6.570 1.732 0.383 0.602 0.714 0.571 N 1.317 Z: 6 2.977 1.586 0.469 0.571 1.000 0.600 CB 0.534 6 1.428 1.525 0.299 0.600 1.000 0.600 CB 0.293 ? Z: 8 4.061 1.444 0.300 0.489 1.000 0.286 CB 0.827 Z: 11 6.343 1.405 0.751 0.758 0.800 0.700 CB 0.810 14 residues pruned to eliminate duplicates 127 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 8 E: 6 F: 7 G: 6 H: 6 I: 9 J: 6 K: 6 L: 18 M: 15 N: 9 O: 11 CC for partial structure against native data = 12.96 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.299, Contrast = 0.483, Connect. = 0.650 for dens.mod. cycle 1 = 0.299, Contrast = 0.554, Connect. = 0.670 for dens.mod. cycle 2 = 0.299, Contrast = 0.585, Connect. = 0.697 for dens.mod. cycle 3 = 0.299, Contrast = 0.579, Connect. = 0.703 for dens.mod. cycle 4 = 0.299, Contrast = 0.575, Connect. = 0.709 for dens.mod. cycle 5 = 0.299, Contrast = 0.574, Connect. = 0.712 for dens.mod. cycle 6 = 0.299, Contrast = 0.573, Connect. = 0.716 for dens.mod. cycle 7 = 0.299, Contrast = 0.574, Connect. = 0.718 for dens.mod. cycle 8 = 0.299, Contrast = 0.575, Connect. = 0.720 for dens.mod. cycle 9 = 0.299, Contrast = 0.576, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1089 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 290 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 2.182 1.796 0.112 0.289 0.600 0.400 O 1.032 B: 9 3.696 1.677 0.083 0.463 0.625 0.500 CB 1.195 C: 7 6.339 2.014 0.229 0.526 0.667 0.667 CB 1.529 D: 7 3.506 1.917 0.264 0.350 0.500 0.500 CB 1.390 E: 7 5.559 1.762 0.342 0.547 0.667 0.500 CB 1.376 F: 6 5.812 1.950 0.546 0.360 0.800 0.400 O 1.254 G: 7 3.690 1.732 0.016 0.355 0.667 0.500 CB 1.502 H: 9 6.693 1.847 0.189 0.299 0.875 0.375 CB 1.542 I: 8 8.313 1.750 0.945 0.723 0.857 0.571 CB 0.880 J: 9 9.924 2.079 0.922 0.376 0.750 0.500 N 1.336 K: 6 2.773 1.897 0.110 0.188 0.600 0.600 CB 1.427 L: 7 5.566 1.916 1.034 0.534 0.667 0.333 CB 0.846 M: 8 3.897 1.777 0.273 0.245 0.714 0.429 CB 1.223 N: 6 3.761 1.717 -0.245 0.445 1.000 0.400 CB 1.373 7 residues pruned to eliminate duplicates O: 9 3.715 1.922 0.572 0.254 0.375 0.250 N 1.536 P: 6 3.278 1.484 1.294 0.284 0.400 0.200 O 1.373 Q: 6 6.974 1.976 0.370 0.734 0.800 0.800 CB 1.166 R: 12 10.010 1.729 0.724 0.773 0.818 0.273 CB 0.972 S: 6 2.108 1.580 0.407 0.287 0.600 0.400 CB 0.898 T: 9 7.387 1.740 0.666 0.343 0.875 0.250 CB 1.222 U: 6 2.970 1.555 0.359 0.544 0.600 0.600 O 1.004 4 residues pruned to eliminate duplicates V: 13 18.283 2.116 0.579 0.539 0.917 0.500 N 1.658 W: 7 4.274 1.571 0.423 0.393 0.667 0.500 CB 1.312 X: 7 13.551 1.942 0.721 0.790 0.833 0.500 O 1.540 6 residues pruned to eliminate duplicates Y: 6 4.720 1.645 0.202 0.380 1.000 0.400 CB 1.213 Z: 6 6.971 1.494 0.692 0.747 1.000 0.400 N 0.988 Z: 17 5.618 1.631 0.273 0.260 0.688 0.375 N 1.296 Z: 6 2.064 1.793 -0.139 0.298 0.800 0.400 CB 0.936 Z: 10 12.133 2.206 0.381 0.407 0.778 0.444 CB 1.881 10 residues pruned to eliminate duplicates Z: 6 3.068 1.304 0.298 0.843 1.000 1.000 CB 0.603 Z: 7 2.808 1.495 -0.016 0.337 0.833 0.667 CB 1.118 Z: 6 2.862 1.595 -0.166 0.848 1.000 1.000 CB 0.714 5 residues pruned to eliminate duplicates Z: 11 3.690 1.795 0.222 0.320 0.500 0.300 CB 1.297 Z: 6 3.043 1.504 0.315 0.555 0.600 0.600 CB 1.087 Z: 6 2.146 1.434 0.409 0.335 0.600 0.600 CB 0.949 Z: 11 6.595 1.681 0.296 0.502 0.800 0.400 N 1.194 Z: 11 6.517 1.750 0.393 0.458 0.700 0.400 N 1.261 Z: 10 4.194 1.577 0.291 0.301 0.889 0.222 CB 0.964 Z: 11 5.419 1.560 0.324 0.343 0.800 0.500 N 1.230 Z: 8 2.891 1.785 0.036 0.436 0.714 0.571 CB 0.884 Z: 6 2.273 1.424 0.360 0.283 0.600 0.400 N 1.117 Z: 6 7.140 1.846 0.830 0.460 0.800 0.400 CB 1.231 Z: 6 5.576 1.185 0.559 0.839 1.000 0.800 CA 1.008 Z: 7 4.594 1.733 0.191 0.306 0.833 0.667 CB 1.354 Z: 7 8.226 1.882 0.805 0.796 0.833 0.500 CB 0.915 Z: 9 5.222 1.784 0.263 0.306 0.625 0.500 N 1.628 8 residues pruned to eliminate duplicates Z: 6 4.636 1.529 0.519 0.627 0.800 0.200 CB 0.990 6 1.599 1.347 0.574 0.371 0.400 0.400 O 0.968 ? Z: 10 4.591 1.640 0.042 0.404 0.778 0.556 CB 1.275 7 residues pruned to eliminate duplicates Z: 6 3.815 1.741 0.363 0.507 1.000 0.600 CB 0.714 Z: 6 2.225 1.289 0.505 0.346 0.800 0.400 CB 0.758 Z: 7 3.026 1.645 0.378 0.247 0.667 0.500 CB 1.094 Z: 6 2.763 1.538 0.543 0.299 0.600 0.400 O 1.086 Z: 10 4.417 1.539 0.105 0.411 0.778 0.333 O 1.221 Z: 7 3.841 1.450 0.794 0.460 0.833 0.500 CB 0.754 Z: 6 4.013 1.377 0.290 0.764 1.000 0.800 O 0.799 6 residues pruned to eliminate duplicates Z: 9 3.245 1.483 0.024 0.395 0.750 0.375 CB 1.125 Z: 8 2.624 1.947 -0.525 0.675 0.857 0.571 CB 1.066 4 residues pruned to eliminate duplicates Z: 6 5.658 1.701 0.601 0.624 0.800 0.600 CB 1.033 Z: 11 4.823 1.618 0.212 0.194 0.900 0.500 CB 1.246 Z: 8 3.305 1.691 0.267 0.255 0.857 0.714 CB 0.901 Z: 8 2.408 1.648 0.318 0.204 0.571 0.571 CB 1.042 Z: 6 3.126 1.304 0.530 0.490 0.800 0.600 CB 0.884 Z: 7 2.209 1.180 0.839 0.335 0.500 0.333 CB 0.995 Using tripeptides from previous cycle as seeds Z: 6 3.659 1.472 0.377 0.286 0.800 0.600 CB 1.283 6 residues pruned to eliminate duplicates Z: 6 3.109 1.684 0.294 0.327 0.600 0.200 O 1.286 Z: 6 2.393 1.423 0.045 0.437 1.000 0.600 CB 0.768 Z: 6 2.526 1.445 0.260 0.474 0.800 0.600 CB 0.797 Z: 8 3.566 1.333 0.544 0.293 0.714 0.429 O 1.156 Z: 6 2.160 1.454 0.441 0.239 0.600 0.400 O 1.040 6 residues pruned to eliminate duplicates Z: 6 5.159 1.490 0.656 0.482 0.800 0.600 O 1.190 Z: 8 6.007 1.368 0.543 0.573 0.857 0.857 N 1.169 11 residues pruned to eliminate duplicates Z: 6 7.826 1.630 0.930 0.741 1.000 0.600 CB 0.896 Z: 7 7.784 1.797 0.959 0.304 0.833 0.667 CB 1.347 Z: 7 9.077 1.558 1.248 0.367 0.833 0.333 CB 1.464 7 residues pruned to eliminate duplicates Z: 7 7.933 1.690 0.373 0.766 0.833 0.833 O 1.323 Z: 9 7.733 1.753 0.226 0.721 0.875 0.625 O 1.190 7 residues pruned to eliminate duplicates Z: 9 10.386 1.892 0.518 0.694 0.875 0.625 CB 1.224 8 residues pruned to eliminate duplicates Z: 11 11.463 1.865 0.296 0.772 0.800 0.600 CB 1.474 10 residues pruned to eliminate duplicates Z: 10 13.688 1.976 0.313 0.751 0.889 0.889 CB 1.582 10 residues pruned to eliminate duplicates Z: 11 15.705 1.820 0.420 0.753 1.000 0.700 CB 1.535 11 residues pruned to eliminate duplicates Z: 9 12.670 1.897 0.540 0.746 0.750 0.625 CB 1.641 9 residues pruned to eliminate duplicates Z: 21 11.923 1.847 0.544 0.358 0.750 0.400 CB 1.452 19 residues pruned to eliminate duplicates Z: 16 13.575 1.891 0.518 0.732 0.733 0.467 CB 1.352 16 residues pruned to eliminate duplicates Z: 16 12.423 1.932 0.545 0.453 0.733 0.467 N 1.538 16 residues pruned to eliminate duplicates Z: 14 16.607 2.055 0.733 0.635 0.692 0.385 N 1.647 20 residues pruned to eliminate duplicates Z: 15 13.210 1.903 0.337 0.754 0.857 0.786 CB 1.291 15 residues pruned to eliminate duplicates Z: 7 5.708 1.898 0.380 0.554 1.000 0.667 CB 0.844 Z: 6 5.049 1.891 0.166 0.745 1.000 0.800 CB 0.823 7 residues pruned to eliminate duplicates Z: 17 15.987 1.884 0.401 0.803 0.938 0.875 CB 1.240 17 residues pruned to eliminate duplicates Z: 9 5.417 2.121 0.587 0.331 0.750 0.375 CB 0.913 Z: 11 10.094 1.923 0.364 0.747 0.700 0.500 CB 1.395 Z: 13 13.164 1.895 0.146 0.770 0.917 0.417 CB 1.503 11 residues pruned to eliminate duplicates Z: 13 14.201 1.868 0.394 0.725 1.000 0.333 CB 1.284 13 residues pruned to eliminate duplicates Z: 12 10.910 1.903 0.247 0.623 0.818 0.364 CB 1.508 12 residues pruned to eliminate duplicates Z: 10 5.883 1.869 0.419 0.455 0.556 0.222 CB 1.393 10 residues pruned to eliminate duplicates Z: 11 5.470 1.869 0.146 0.359 0.700 0.200 CB 1.343 11 residues pruned to eliminate duplicates Z: 11 14.560 1.915 0.762 0.668 0.800 0.500 N 1.460 11 residues pruned to eliminate duplicates Z: 7 5.853 1.719 0.578 0.479 0.833 0.167 CB 1.079 7 residues pruned to eliminate duplicates Z: 9 3.450 1.554 0.481 0.525 0.750 0.250 CB 0.689 8 residues pruned to eliminate duplicates Z: 13 12.332 1.787 0.340 0.704 0.917 0.500 CB 1.346 13 residues pruned to eliminate duplicates Z: 6 2.179 1.485 0.370 0.100 0.800 0.000 CB 0.998 5 residues pruned to eliminate duplicates Z: 8 11.590 1.906 0.396 0.860 0.857 0.571 CB 1.412 Z: 7 13.557 2.025 0.532 0.844 1.000 0.833 CB 1.327 14 residues pruned to eliminate duplicates Z: 7 10.528 2.070 0.677 0.827 0.833 0.500 CB 1.120 7 residues pruned to eliminate duplicates Z: 8 5.704 1.945 0.692 0.497 0.571 0.286 CB 1.150 8 residues pruned to eliminate duplicates Z: 7 7.453 2.089 0.455 0.645 0.667 0.500 CB 1.311 7 residues pruned to eliminate duplicates Z: 7 3.073 1.846 0.570 0.321 0.667 0.333 CB 0.791 7 residues pruned to eliminate duplicates Z: 6 7.471 1.999 0.826 0.629 0.800 0.400 N 1.013 6 residues pruned to eliminate duplicates Z: 7 2.565 1.679 0.007 0.437 1.000 0.833 CB 0.662 Z: 9 6.403 1.651 0.422 0.643 0.875 0.500 CB 0.964 Z: 8 6.057 1.662 0.735 0.625 0.857 0.571 CB 0.823 8 residues pruned to eliminate duplicates Z: 11 6.460 1.546 0.637 0.783 0.800 0.500 CB 0.787 10 residues pruned to eliminate duplicates Z: 8 2.205 1.512 0.022 0.486 0.714 0.286 O 0.766 5 residues pruned to eliminate duplicates Z: 7 2.380 1.613 0.383 0.392 0.500 0.333 CB 0.977 7 residues pruned to eliminate duplicates 137 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 6 E: 7 F: 10 G: 6 H: 6 I: 7 J: 11 K: 6 L: 7 M: 16 N: 15 O: 8 P: 13 CC for partial structure against native data = 14.81 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.299, Contrast = 0.500, Connect. = 0.656 for dens.mod. cycle 1 = 0.299, Contrast = 0.573, Connect. = 0.674 for dens.mod. cycle 2 = 0.299, Contrast = 0.604, Connect. = 0.701 for dens.mod. cycle 3 = 0.299, Contrast = 0.596, Connect. = 0.707 for dens.mod. cycle 4 = 0.299, Contrast = 0.592, Connect. = 0.713 for dens.mod. cycle 5 = 0.299, Contrast = 0.589, Connect. = 0.716 for dens.mod. cycle 6 = 0.299, Contrast = 0.588, Connect. = 0.720 for dens.mod. cycle 7 = 0.299, Contrast = 0.586, Connect. = 0.722 for dens.mod. cycle 8 = 0.299, Contrast = 0.585, Connect. = 0.724 for dens.mod. cycle 9 = 0.299, Contrast = 0.584, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1073 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 296 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.097 1.956 0.016 0.363 1.000 0.400 CB 1.329 B: 10 14.362 1.810 0.619 0.764 0.889 0.556 CB 1.454 C: 12 8.795 1.683 0.874 0.618 0.545 0.455 N 1.378 D: 8 8.265 1.949 0.662 0.641 0.714 0.571 CB 1.184 8 residues pruned to eliminate duplicates E: 6 2.813 1.574 0.092 0.320 0.800 0.400 CB 1.116 F: 9 13.625 2.039 0.361 0.659 0.875 0.625 N 1.712 7 residues pruned to eliminate duplicates G: 14 6.479 1.722 0.798 0.520 0.538 0.231 CB 1.057 H: 10 7.636 1.968 0.599 0.314 0.667 0.333 O 1.491 I: 9 6.087 1.920 0.436 0.198 0.750 0.500 CB 1.492 J: 7 7.087 1.806 0.440 0.345 0.833 0.333 O 1.580 K: 7 7.781 1.712 0.109 0.655 1.000 0.833 O 1.449 L: 12 10.227 1.935 0.197 0.522 0.909 0.455 O 1.433 M: 6 7.828 1.827 0.215 0.483 1.000 0.600 N 1.605 N: 16 4.787 1.642 0.341 0.247 0.600 0.267 CB 1.254 O: 10 4.717 1.691 0.654 0.296 0.556 0.333 CB 1.272 P: 7 5.895 2.091 0.405 0.271 0.667 0.500 CB 1.593 Q: 11 17.223 1.763 0.712 0.798 1.000 0.500 O 1.390 10 residues pruned to eliminate duplicates R: 13 7.501 1.987 0.397 0.385 0.667 0.500 CB 1.323 13 residues pruned to eliminate duplicates S: 6 4.722 1.807 0.501 0.361 0.600 0.400 CB 1.507 T: 9 3.494 1.544 0.610 0.349 0.625 0.250 CB 0.936 U: 7 3.957 1.897 0.375 0.237 0.833 0.500 CB 1.008 V: 7 5.145 1.851 0.885 0.483 0.667 0.333 CB 0.919 7 residues pruned to eliminate duplicates W: 10 12.431 1.853 0.549 0.731 0.889 0.556 CB 1.319 10 residues pruned to eliminate duplicates X: 7 3.433 1.217 1.109 0.412 0.833 0.500 CB 0.718 Y: 10 10.689 2.015 0.312 0.429 0.889 0.444 CB 1.633 Z: 6 6.885 1.808 0.377 0.658 0.800 0.800 CB 1.335 Z: 12 8.905 1.866 0.240 0.639 0.636 0.273 CB 1.600 5 residues pruned to eliminate duplicates Z: 6 6.170 1.515 0.501 0.632 1.000 0.600 N 1.072 Z: 7 3.092 1.793 0.255 0.448 0.500 0.167 CB 1.183 Z: 10 2.784 1.746 -0.103 0.189 0.667 0.333 CB 1.290 Z: 6 3.886 1.633 0.888 0.643 0.600 0.400 N 0.822 Z: 8 2.683 1.448 0.235 0.517 0.714 0.571 CB 0.781 Z: 8 4.286 1.591 -0.132 0.656 0.857 0.857 CB 1.184 Z: 14 4.315 1.796 0.269 0.263 0.538 0.154 CB 1.278 Z: 7 5.376 1.847 0.286 0.367 0.833 0.333 CB 1.279 Z: 8 5.434 1.824 0.184 0.318 0.714 0.429 O 1.628 Z: 6 3.247 1.481 0.534 0.380 0.600 0.400 O 1.211 Z: 8 4.034 1.787 0.127 0.407 0.571 0.143 CB 1.461 Z: 6 2.215 1.453 0.377 0.319 0.600 0.600 CB 1.008 Z: 8 2.503 1.458 0.340 0.303 0.571 0.429 CB 1.056 Z: 6 2.980 1.216 0.436 0.646 1.000 0.600 CB 0.666 Z: 10 2.668 1.627 0.037 0.165 0.667 0.222 CB 1.190 5 residues pruned to eliminate duplicates Z: 6 2.437 1.472 0.096 0.340 0.800 0.600 CB 1.005 Z: 7 4.288 1.566 0.733 0.398 0.667 0.333 N 1.078 Z: 14 6.774 1.472 0.481 0.306 0.846 0.385 N 1.265 6 1.990 1.462 0.046 0.399 0.800 0.400 CB 0.810 ? Z: 6 3.851 1.468 0.138 0.416 1.000 0.600 CB 1.126 6 1.789 1.266 0.249 0.293 0.600 0.400 N 1.063 ? Z: 6 3.445 1.583 0.434 0.416 0.600 0.600 CB 1.235 6 0.886 1.636 0.797 0.121 0.400 0.200 CB 0.542 ? Z: 10 3.141 1.619 0.486 0.397 0.444 0.444 N 1.091 Z: 7 3.413 1.966 0.103 0.208 0.667 0.500 CB 1.362 Z: 6 6.803 1.560 0.520 0.602 1.000 0.600 N 1.164 Z: 9 3.468 1.411 0.083 0.287 0.875 0.750 CB 1.166 Z: 7 2.774 1.626 -0.060 0.375 0.833 0.500 CB 1.016 Z: 6 3.521 1.572 0.298 0.589 0.600 0.600 O 1.181 Z: 6 3.419 1.254 0.296 0.678 0.800 0.800 O 0.998 Z: 8 2.871 1.707 -0.007 0.294 0.857 0.286 CB 0.942 6 residues pruned to eliminate duplicates Z: 7 2.949 1.421 0.267 0.266 0.833 0.667 CB 1.047 Z: 15 5.183 1.725 0.340 0.268 0.643 0.214 CB 1.214 Z: 8 3.301 1.633 0.075 0.219 0.857 0.286 O 1.153 Z: 7 4.910 1.418 0.440 0.519 0.833 0.500 CB 1.156 Z: 18 5.960 1.630 0.578 0.251 0.706 0.353 CB 1.061 18 residues pruned to eliminate duplicates Z: 8 4.661 1.846 0.596 0.250 0.571 0.286 N 1.395 Z: 8 3.291 1.442 0.494 0.373 0.714 0.571 CB 0.926 Z: 8 4.630 1.459 0.330 0.492 0.714 0.429 CB 1.272 Z: 8 4.066 1.356 0.611 0.648 0.571 0.429 CA 1.073 Z: 6 5.378 1.821 0.864 0.432 0.600 0.400 N 1.267 Using tripeptides from previous cycle as seeds Z: 6 2.253 1.304 0.251 0.295 0.800 0.400 CB 0.970 6 residues pruned to eliminate duplicates Z: 13 3.418 1.603 0.852 0.073 0.500 0.250 N 1.160 Z: 6 2.559 1.654 -0.397 0.439 1.000 0.200 CB 1.222 5 residues pruned to eliminate duplicates Z: 6 4.198 1.520 0.266 0.449 1.000 0.600 N 1.029 Z: 7 2.771 1.386 0.741 0.450 0.500 0.500 CB 0.987 Z: 6 5.030 1.402 0.484 0.690 0.800 0.400 O 1.136 Z: 7 4.783 1.475 0.361 0.469 0.833 0.500 O 1.204 Z: 6 10.703 1.806 0.636 0.802 1.000 0.600 CB 1.244 8 residues pruned to eliminate duplicates Z: 6 15.560 1.843 1.088 0.784 1.000 0.600 CB 1.409 6 residues pruned to eliminate duplicates Z: 7 9.606 1.936 0.783 0.334 0.833 0.500 CB 1.635 Z: 11 6.455 1.329 0.823 0.725 0.700 0.300 O 0.982 11 residues pruned to eliminate duplicates Z: 11 12.870 2.013 0.574 0.450 0.900 0.300 N 1.502 11 residues pruned to eliminate duplicates Z: 15 9.256 2.027 0.219 0.507 0.786 0.571 CB 1.265 25 residues pruned to eliminate duplicates Z: 11 10.775 1.964 0.160 0.663 1.000 0.500 CB 1.285 11 residues pruned to eliminate duplicates Z: 11 15.155 2.218 0.619 0.555 0.800 0.600 CB 1.581 Z: 14 16.136 1.876 0.599 0.779 0.846 0.615 CB 1.379 13 residues pruned to eliminate duplicates Z: 12 13.788 1.951 0.684 0.641 0.727 0.455 CB 1.525 12 residues pruned to eliminate duplicates Z: 11 12.767 2.107 0.852 0.430 0.600 0.400 CB 1.856 Z: 18 18.826 1.888 0.471 0.734 0.824 0.588 O 1.618 63 residues pruned to eliminate duplicates Z: 15 15.761 1.921 0.681 0.820 0.714 0.500 CB 1.383 15 residues pruned to eliminate duplicates Z: 17 16.825 1.935 0.420 0.715 0.812 0.625 CB 1.551 17 residues pruned to eliminate duplicates Z: 8 6.454 1.766 0.555 0.448 0.857 0.143 CB 1.093 8 residues pruned to eliminate duplicates Z: 6 4.610 1.890 0.384 0.271 0.800 0.000 CB 1.277 6 residues pruned to eliminate duplicates Z: 12 11.087 2.167 0.581 0.348 0.727 0.364 CB 1.582 12 residues pruned to eliminate duplicates Z: 10 9.111 2.064 0.460 0.438 0.667 0.222 CB 1.611 10 residues pruned to eliminate duplicates Z: 6 10.894 2.361 0.284 0.635 0.800 0.400 CB 1.771 21 residues pruned to eliminate duplicates Z: 13 14.283 2.011 0.516 0.674 0.833 0.333 CB 1.383 12 residues pruned to eliminate duplicates Z: 13 14.116 1.958 0.339 0.718 0.917 0.583 CB 1.392 13 residues pruned to eliminate duplicates Z: 10 10.792 2.117 0.155 0.594 0.778 0.333 N 1.729 10 residues pruned to eliminate duplicates Z: 8 9.230 2.268 0.237 0.686 0.571 0.429 O 1.835 8 residues pruned to eliminate duplicates Z: 9 6.547 2.234 0.100 0.675 0.500 0.250 CB 1.604 9 residues pruned to eliminate duplicates Z: 15 7.309 1.688 0.412 0.348 0.714 0.143 CB 1.352 6 residues pruned to eliminate duplicates Z: 12 10.143 1.996 0.474 0.707 0.727 0.545 CB 1.184 12 residues pruned to eliminate duplicates Z: 9 4.045 1.659 0.493 0.374 0.750 0.125 CB 0.881 Z: 6 8.669 1.573 0.526 0.833 1.000 0.400 CB 1.212 Z: 9 10.206 1.897 0.558 0.732 0.875 0.750 CB 1.133 6 residues pruned to eliminate duplicates Z: 12 6.779 1.761 0.443 0.488 0.909 0.273 CB 0.896 10 residues pruned to eliminate duplicates Z: 8 10.016 1.655 0.798 0.845 0.857 0.714 O 1.104 Z: 9 10.609 1.801 0.680 0.652 0.875 0.625 CB 1.230 9 residues pruned to eliminate duplicates Z: 9 9.519 1.793 0.763 0.527 0.750 0.500 CB 1.382 7 residues pruned to eliminate duplicates Z: 7 16.239 1.954 1.087 0.823 0.833 0.333 CB 1.474 7 residues pruned to eliminate duplicates Z: 7 4.788 1.860 0.670 0.445 0.500 0.000 CB 1.332 Z: 7 5.534 1.712 0.427 0.768 0.833 0.667 CB 0.875 Z: 10 7.337 1.564 0.196 0.723 0.889 0.444 CB 1.203 13 residues pruned to eliminate duplicates Z: 9 4.510 1.384 0.364 0.628 1.000 0.875 CB 0.748 9 residues pruned to eliminate duplicates Z: 9 7.578 1.780 0.283 0.338 1.000 0.375 CB 1.400 Z: 10 3.766 1.489 0.628 0.530 0.667 0.556 CB 0.754 10 residues pruned to eliminate duplicates Z: 6 3.171 1.471 0.522 0.342 0.800 0.200 CB 0.940 103 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 6 D: 7 E: 6 F: 7 G: 6 H: 7 I: 18 J: 8 K: 10 L: 12 CC for partial structure against native data = 8.75 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.299, Contrast = 0.428, Connect. = 0.642 for dens.mod. cycle 1 = 0.299, Contrast = 0.507, Connect. = 0.667 for dens.mod. cycle 2 = 0.299, Contrast = 0.546, Connect. = 0.695 for dens.mod. cycle 3 = 0.299, Contrast = 0.553, Connect. = 0.703 for dens.mod. cycle 4 = 0.299, Contrast = 0.558, Connect. = 0.709 for dens.mod. cycle 5 = 0.299, Contrast = 0.562, Connect. = 0.713 for dens.mod. cycle 6 = 0.299, Contrast = 0.566, Connect. = 0.718 for dens.mod. cycle 7 = 0.299, Contrast = 0.569, Connect. = 0.722 for dens.mod. cycle 8 = 0.299, Contrast = 0.572, Connect. = 0.723 for dens.mod. cycle 9 = 0.299, Contrast = 0.573, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1084 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 303 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 12.045 1.974 0.628 0.708 0.800 0.800 O 1.734 B: 11 11.055 2.003 0.663 0.414 0.800 0.600 CB 1.436 C: 9 12.064 1.758 0.498 0.805 1.000 0.750 CB 1.241 D: 6 6.208 2.010 -0.004 0.508 0.800 0.400 O 1.719 E: 14 6.177 1.659 0.127 0.331 0.769 0.462 O 1.433 F: 9 19.705 2.159 0.424 0.856 1.000 0.750 CB 1.671 G: 10 7.461 1.839 0.564 0.313 0.778 0.222 CB 1.367 H: 9 7.195 1.786 0.733 0.715 0.625 0.375 CB 1.082 9 residues pruned to eliminate duplicates I: 9 8.014 1.894 0.632 0.296 0.750 0.500 N 1.534 J: 8 8.071 1.993 0.812 0.337 0.714 0.286 N 1.413 K: 7 5.150 1.783 0.254 0.277 1.000 0.500 CB 1.210 L: 6 3.545 1.562 0.497 0.348 0.600 0.400 CB 1.332 M: 6 2.883 1.815 -0.203 0.600 1.000 0.600 CB 0.811 N: 13 8.917 1.953 0.643 0.672 0.583 0.417 CB 1.173 O: 6 8.468 1.536 1.274 0.721 0.800 0.800 CB 1.110 P: 10 7.946 1.769 0.149 0.463 0.889 0.444 O 1.522 14 residues pruned to eliminate duplicates Q: 6 8.951 1.923 0.646 0.422 0.800 0.400 O 1.714 R: 7 10.146 1.864 0.489 0.732 0.833 0.333 CB 1.454 S: 11 12.445 2.091 0.717 0.767 0.800 0.600 CB 1.082 13 residues pruned to eliminate duplicates T: 6 7.230 1.999 0.635 0.446 0.800 0.400 CB 1.308 U: 6 6.917 2.011 0.644 0.456 0.800 0.400 CB 1.223 5 residues pruned to eliminate duplicates V: 7 5.741 1.933 0.398 0.295 0.667 0.667 CB 1.636 W: 6 2.556 1.488 0.188 0.452 0.600 0.600 CB 1.131 5 residues pruned to eliminate duplicates X: 7 2.682 1.843 1.080 0.163 0.333 0.333 CB 1.292 Y: 8 18.273 2.243 0.503 0.873 1.000 0.714 CB 1.492 11 residues pruned to eliminate duplicates Z: 6 5.940 1.684 0.458 0.425 0.800 0.600 O 1.462 Z: 8 6.116 1.753 0.493 0.677 1.000 0.571 CB 0.751 Z: 9 4.633 1.509 0.475 0.251 0.750 0.375 N 1.305 Z: 6 3.599 1.946 0.548 0.464 0.600 0.400 CB 0.923 Z: 8 10.351 2.012 0.373 0.669 0.714 0.714 O 1.696 6 residues pruned to eliminate duplicates Z: 9 2.965 1.536 0.260 0.348 0.625 0.375 CB 1.022 Z: 11 5.936 1.681 0.142 0.431 0.800 0.400 N 1.313 10 residues pruned to eliminate duplicates Z: 6 4.106 1.870 0.159 0.272 0.800 0.200 CB 1.371 6 residues pruned to eliminate duplicates Z: 6 3.212 1.389 0.699 0.723 0.800 0.400 CB 0.622 Z: 7 5.779 1.902 0.437 0.392 0.667 0.667 CB 1.452 Z: 8 2.108 1.299 0.400 0.213 1.000 0.571 CB 0.614 Z: 6 4.215 1.232 0.513 0.641 0.800 0.400 O 1.108 Z: 16 12.189 1.742 0.548 0.754 0.933 0.600 CB 0.997 10 residues pruned to eliminate duplicates Z: 8 3.787 1.787 0.104 0.277 0.714 0.143 CB 1.307 Z: 8 6.163 1.915 0.679 0.486 0.571 0.429 N 1.287 Z: 6 4.294 1.391 0.339 0.334 1.000 0.400 N 1.237 Z: 9 3.350 1.632 0.116 0.274 0.625 0.375 N 1.345 Z: 7 4.435 1.722 0.192 0.423 0.833 0.333 CB 1.146 Z: 10 13.773 1.953 0.635 0.555 0.889 0.778 O 1.534 10 residues pruned to eliminate duplicates Z: 6 8.669 1.750 0.576 0.798 0.800 0.800 N 1.354 Z: 7 3.098 1.689 0.208 0.317 0.667 0.167 CB 1.138 7 residues pruned to eliminate duplicates Z: 8 5.195 1.574 0.240 0.541 0.857 0.571 CB 1.127 Z: 6 5.571 1.554 0.226 0.586 1.000 0.600 CB 1.204 Z: 6 3.469 1.716 -0.047 0.493 0.800 0.400 CB 1.193 Z: 6 2.930 1.524 0.928 0.381 0.600 0.400 CB 0.845 Z: 9 2.953 1.650 0.137 0.220 0.625 0.125 CB 1.235 Z: 16 14.073 2.075 0.521 0.607 0.733 0.467 CB 1.418 14 residues pruned to eliminate duplicates Z: 9 10.457 1.672 0.624 0.670 1.000 0.625 CB 1.164 7 residues pruned to eliminate duplicates Z: 7 8.071 1.880 0.210 0.668 0.833 0.333 CB 1.488 Z: 7 2.164 1.862 0.437 0.083 0.500 0.167 CB 1.132 Z: 7 3.507 1.367 0.329 0.613 0.833 0.333 CB 0.850 Z: 11 12.822 1.720 0.697 0.649 0.900 0.500 N 1.344 11 residues pruned to eliminate duplicates Z: 9 3.519 1.667 0.278 0.428 0.625 0.625 CB 1.007 18 residues pruned to eliminate duplicates Z: 16 3.653 1.736 0.594 0.184 0.467 0.133 CB 1.068 7 1.745 1.578 0.475 0.319 0.500 0.333 CB 0.747 ? 6 1.753 1.613 0.277 0.296 0.400 0.400 N 1.195 ? Z: 6 5.714 1.562 0.516 0.642 0.800 0.800 N 1.180 Z: 10 6.012 1.664 0.862 0.298 0.667 0.222 O 1.215 Z: 9 3.529 1.532 0.171 0.379 0.750 0.500 CB 1.056 Z: 13 7.856 1.867 0.397 0.313 0.750 0.500 CB 1.426 Z: 11 5.393 1.673 0.623 0.242 0.700 0.400 CB 1.210 Z: 10 2.987 1.688 0.225 0.362 0.667 0.444 CB 0.838 6 1.368 1.209 0.176 0.154 0.800 0.400 O 0.822 ? Z: 8 7.567 1.845 0.127 0.568 0.857 0.571 O 1.501 11 residues pruned to eliminate duplicates Z: 6 2.364 1.600 0.910 0.299 0.400 0.400 N 1.082 6 1.756 1.342 0.155 0.398 0.600 0.600 CB 0.940 ? Z: 6 2.876 1.404 0.438 0.295 0.800 0.400 CB 1.001 2 residues pruned to eliminate duplicates Z: 7 4.096 1.362 0.246 0.555 1.000 0.333 CB 0.934 Z: 8 2.435 1.379 0.498 0.209 0.571 0.429 CB 1.101 Z: 6 4.138 1.426 0.490 0.613 0.800 0.400 N 0.979 Z: 6 5.071 1.479 0.121 0.577 1.000 0.600 CB 1.270 Z: 9 4.047 1.319 0.581 0.431 0.750 0.625 CB 0.982 Using tripeptides from previous cycle as seeds Z: 9 9.512 1.873 0.217 0.549 0.875 0.625 N 1.607 10 residues pruned to eliminate duplicates Z: 6 5.592 1.601 0.180 0.429 1.000 0.600 O 1.425 6 residues pruned to eliminate duplicates Z: 9 9.895 1.901 0.214 0.550 0.875 0.625 N 1.651 9 residues pruned to eliminate duplicates Z: 10 7.078 1.682 0.170 0.499 0.889 0.556 O 1.350 8 residues pruned to eliminate duplicates Z: 6 3.010 1.296 0.687 0.404 0.600 0.400 O 1.136 4 residues pruned to eliminate duplicates 6 1.552 1.696 0.065 0.144 0.800 0.400 CB 0.746 ? Z: 8 4.889 1.540 0.326 0.466 0.857 0.429 CB 1.093 Z: 7 5.087 1.668 0.601 0.439 0.667 0.333 CB 1.242 7 residues pruned to eliminate duplicates Z: 6 12.671 1.854 0.426 0.839 1.000 0.600 O 1.600 Z: 9 7.217 1.672 0.719 0.453 0.750 0.375 CB 1.243 7 residues pruned to eliminate duplicates Z: 6 16.540 2.083 0.913 0.765 1.000 0.600 CB 1.468 8 residues pruned to eliminate duplicates 6 1.152 1.357 0.389 0.241 0.600 0.400 CB 0.615 ? Z: 7 10.812 2.041 0.929 0.334 0.833 0.667 CB 1.612 Z: 10 18.614 2.023 0.478 0.837 1.000 0.778 O 1.553 10 residues pruned to eliminate duplicates Z: 14 12.166 1.968 0.411 0.452 0.846 0.308 CB 1.510 23 residues pruned to eliminate duplicates Z: 15 15.294 1.884 0.561 0.551 0.857 0.214 O 1.543 30 residues pruned to eliminate duplicates Z: 18 9.320 1.967 0.345 0.410 0.765 0.294 CB 1.227 18 residues pruned to eliminate duplicates Z: 16 14.536 2.105 0.356 0.516 0.867 0.533 CB 1.493 16 residues pruned to eliminate duplicates Z: 13 17.850 2.143 0.522 0.632 0.750 0.583 O 1.860 13 residues pruned to eliminate duplicates Z: 11 13.810 2.185 0.424 0.530 0.900 0.700 CB 1.514 11 residues pruned to eliminate duplicates Z: 11 17.746 2.192 0.284 0.710 1.000 0.600 CB 1.648 11 residues pruned to eliminate duplicates Z: 24 13.093 1.764 0.636 0.439 0.739 0.348 CB 1.363 19 residues pruned to eliminate duplicates Z: 16 17.065 2.115 0.513 0.692 0.667 0.600 CB 1.734 38 residues pruned to eliminate duplicates Z: 17 20.395 2.086 0.372 0.751 0.875 0.562 CB 1.628 17 residues pruned to eliminate duplicates Z: 15 16.176 2.101 0.563 0.482 0.786 0.500 CB 1.705 15 residues pruned to eliminate duplicates Z: 17 11.250 1.910 0.706 0.526 0.562 0.188 CB 1.495 15 residues pruned to eliminate duplicates Z: 13 10.172 2.096 0.623 0.593 0.667 0.500 CB 1.185 13 residues pruned to eliminate duplicates Z: 15 12.069 2.083 0.262 0.445 0.857 0.286 CB 1.514 15 residues pruned to eliminate duplicates Z: 14 14.247 2.131 0.543 0.467 0.846 0.154 CB 1.469 14 residues pruned to eliminate duplicates Z: 6 2.511 1.897 0.435 0.332 0.400 0.000 N 1.239 6 residues pruned to eliminate duplicates Z: 7 6.650 1.747 0.815 0.679 0.833 0.167 CB 0.872 7 residues pruned to eliminate duplicates Z: 8 13.009 2.144 0.256 0.471 1.000 0.714 O 1.880 9 residues pruned to eliminate duplicates Z: 7 16.318 2.073 0.536 0.669 1.000 0.333 O 1.789 14 residues pruned to eliminate duplicates Z: 8 7.180 1.914 0.523 0.495 0.714 0.714 CB 1.310 8 residues pruned to eliminate duplicates Z: 9 5.415 2.004 0.697 0.281 0.500 0.250 N 1.442 Z: 9 9.801 2.077 0.685 0.428 0.750 0.500 CB 1.423 18 residues pruned to eliminate duplicates Z: 7 4.541 1.917 0.911 0.373 0.500 0.167 N 1.159 Z: 10 6.864 1.782 0.157 0.831 0.889 0.667 CB 0.938 8 residues pruned to eliminate duplicates Z: 11 10.088 1.793 0.406 0.683 1.000 0.400 CB 1.070 8 residues pruned to eliminate duplicates Z: 9 7.713 1.978 0.018 0.784 0.875 0.500 CB 1.205 9 residues pruned to eliminate duplicates Z: 8 5.719 1.975 -0.067 0.741 0.714 0.571 CB 1.323 8 residues pruned to eliminate duplicates Z: 8 8.325 2.070 0.094 0.758 0.857 0.571 CB 1.289 8 residues pruned to eliminate duplicates Z: 9 9.407 2.001 0.049 0.770 0.875 0.500 CB 1.426 9 residues pruned to eliminate duplicates Z: 10 9.754 1.989 0.181 0.706 0.889 0.667 CB 1.290 10 residues pruned to eliminate duplicates Z: 8 2.916 1.918 0.437 0.254 0.429 0.143 CB 1.238 9 residues pruned to eliminate duplicates Z: 9 4.618 1.653 -0.008 0.646 0.875 0.625 CB 0.993 7 residues pruned to eliminate duplicates 131 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 7 D: 7 E: 6 F: 11 G: 6 H: 9 I: 9 J: 8 K: 6 L: 7 M: 19 N: 8 O: 14 CC for partial structure against native data = 13.14 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.299, Contrast = 0.484, Connect. = 0.646 for dens.mod. cycle 1 = 0.299, Contrast = 0.557, Connect. = 0.661 for dens.mod. cycle 2 = 0.299, Contrast = 0.588, Connect. = 0.691 for dens.mod. cycle 3 = 0.299, Contrast = 0.583, Connect. = 0.700 for dens.mod. cycle 4 = 0.299, Contrast = 0.580, Connect. = 0.705 for dens.mod. cycle 5 = 0.299, Contrast = 0.578, Connect. = 0.710 for dens.mod. cycle 6 = 0.299, Contrast = 0.579, Connect. = 0.713 for dens.mod. cycle 7 = 0.299, Contrast = 0.578, Connect. = 0.716 for dens.mod. cycle 8 = 0.299, Contrast = 0.579, Connect. = 0.719 for dens.mod. cycle 9 = 0.299, Contrast = 0.578, Connect. = 0.721 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1073 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 297 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 13.204 1.867 1.093 0.788 0.667 0.333 CB 1.606 B: 6 5.105 1.743 0.757 0.498 0.600 0.400 CB 1.245 C: 6 7.873 1.997 0.878 0.737 0.800 0.800 CB 0.948 D: 8 6.774 1.760 0.739 0.313 0.714 0.429 N 1.440 E: 8 9.816 1.928 1.024 0.701 0.714 0.571 CB 1.108 F: 9 4.968 1.968 0.346 0.289 0.500 0.375 O 1.681 G: 8 8.476 1.801 0.398 0.454 0.857 0.714 O 1.557 H: 7 4.797 1.807 0.258 0.504 0.667 0.500 CB 1.288 I: 10 7.125 1.834 0.248 0.399 0.778 0.556 N 1.484 J: 6 7.230 1.988 0.926 0.750 0.800 0.600 CB 0.845 6 residues pruned to eliminate duplicates K: 8 5.656 1.827 0.512 0.255 0.714 0.429 O 1.434 6 1.268 1.908 -0.013 0.424 0.400 0.400 CB 0.815 ? L: 6 4.676 1.784 0.197 0.400 0.800 0.400 CB 1.361 5 residues pruned to eliminate duplicates M: 8 7.520 1.635 0.575 0.626 0.857 0.571 CB 1.144 N: 7 9.466 1.808 0.920 0.744 0.667 0.500 O 1.342 8 residues pruned to eliminate duplicates O: 11 7.182 1.675 0.175 0.654 0.800 0.700 CB 1.249 P: 7 5.972 2.264 0.053 0.544 0.833 0.500 CB 1.176 Q: 11 12.569 2.082 0.554 0.399 0.800 0.700 O 1.709 R: 7 2.392 1.771 0.437 0.245 0.500 0.500 CB 1.031 7 residues pruned to eliminate duplicates S: 6 4.767 1.740 0.165 0.708 0.800 0.400 N 1.089 T: 6 2.787 1.661 0.094 0.274 0.800 0.400 CB 1.107 U: 12 3.574 1.669 0.628 0.224 0.545 0.182 CB 1.004 V: 11 4.774 1.605 0.586 0.185 0.700 0.200 O 1.237 W: 9 7.756 1.987 0.402 0.783 0.750 0.625 CB 1.023 X: 7 6.048 1.444 0.405 0.646 1.000 0.500 N 1.061 Y: 8 3.495 1.794 -0.209 0.409 0.857 0.571 CB 1.195 Z: 7 3.396 1.722 0.601 0.247 0.500 0.333 CB 1.345 Z: 11 8.371 1.870 0.305 0.378 0.900 0.600 CB 1.373 7 residues pruned to eliminate duplicates Z: 7 2.644 1.634 0.133 0.375 0.667 0.333 N 1.000 Z: 6 3.458 1.436 0.625 0.521 0.600 0.400 O 1.082 Z: 6 8.122 2.092 0.539 0.769 0.600 0.600 O 1.482 Z: 7 6.560 1.575 0.357 0.625 0.833 0.667 O 1.336 Z: 6 3.047 1.426 0.328 0.753 0.800 0.600 O 0.718 Z: 13 13.967 2.024 0.617 0.495 0.750 0.667 CB 1.651 18 residues pruned to eliminate duplicates Z: 8 4.435 1.888 0.510 0.287 0.571 0.143 CB 1.307 Z: 6 3.225 1.274 0.303 0.652 1.000 0.400 N 0.755 Z: 6 2.102 1.615 0.594 0.494 0.600 0.400 CB 0.612 Z: 8 4.058 1.574 0.542 0.389 0.714 0.286 CB 0.995 Z: 12 12.156 1.727 1.124 0.492 0.727 0.545 CB 1.385 13 residues pruned to eliminate duplicates Z: 6 2.781 1.588 -0.274 0.481 1.000 0.600 CB 1.100 Z: 6 3.445 1.468 0.074 0.418 1.000 1.000 O 1.065 6 residues pruned to eliminate duplicates Z: 9 5.266 1.697 0.356 0.270 0.750 0.250 N 1.401 8 residues pruned to eliminate duplicates Z: 15 5.479 1.474 0.696 0.377 0.643 0.429 N 1.039 Z: 7 6.156 1.616 0.545 0.423 0.833 0.500 O 1.309 Z: 6 2.516 1.612 0.118 0.351 0.600 0.400 N 1.222 Z: 6 3.807 1.562 0.234 0.367 0.800 0.400 CB 1.273 Z: 7 3.903 1.984 0.326 0.609 0.833 0.667 CB 0.655 Z: 6 3.411 1.304 0.758 0.482 0.600 0.600 CB 1.128 Z: 8 6.216 1.515 0.384 0.410 1.000 0.286 CB 1.231 8 1.640 1.160 -0.026 0.207 0.857 0.429 O 0.905 ? Z: 6 5.393 1.697 0.518 0.666 0.800 0.400 O 1.004 Z: 6 6.950 1.725 0.447 0.437 1.000 0.600 CB 1.329 6 residues pruned to eliminate duplicates Z: 9 4.774 1.717 0.189 0.353 1.000 0.500 N 0.969 Z: 7 3.183 1.263 0.456 0.324 0.833 0.500 CB 1.029 Z: 7 2.959 1.616 0.120 0.249 0.667 0.333 N 1.336 Z: 6 4.454 1.633 0.095 0.494 0.800 0.600 CB 1.399 Z: 11 4.241 1.512 0.599 0.231 0.800 0.500 N 0.948 Z: 8 3.630 1.438 -0.050 0.473 0.857 0.857 N 1.204 Z: 12 3.728 1.644 0.160 0.171 0.727 0.273 CB 1.208 Z: 10 2.377 1.818 0.342 0.175 0.556 0.222 CB 0.866 Z: 7 3.337 1.444 0.599 0.374 0.667 0.333 CB 1.012 6 1.286 1.239 0.413 0.298 0.800 0.600 CB 0.514 ? Z: 7 2.610 1.397 0.687 0.233 0.833 0.500 CB 0.740 Z: 6 3.024 1.408 0.981 0.483 0.600 0.400 CB 0.822 Z: 6 3.253 1.451 -0.049 0.449 0.800 0.600 N 1.388 Z: 6 4.191 1.508 0.502 0.615 0.800 0.600 O 0.927 Z: 9 5.698 1.656 0.685 0.510 0.625 0.375 CB 1.143 6 residues pruned to eliminate duplicates Z: 7 5.947 1.653 0.394 0.493 1.000 0.667 CB 1.061 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 4.363 1.933 0.352 0.212 0.667 0.500 CB 1.436 12 residues pruned to eliminate duplicates Z: 8 5.778 1.607 0.379 0.396 1.000 0.286 CB 1.099 7 residues pruned to eliminate duplicates Z: 6 6.742 1.818 0.098 0.612 1.000 0.800 CB 1.358 6 residues pruned to eliminate duplicates Z: 6 3.213 1.432 0.450 0.301 0.800 0.600 N 1.080 Z: 9 8.896 1.904 0.229 0.699 0.750 0.625 CB 1.496 11 residues pruned to eliminate duplicates Z: 7 7.687 2.119 -0.155 0.763 0.833 0.333 CB 1.665 7 residues pruned to eliminate duplicates Z: 10 9.165 1.922 0.162 0.728 0.778 0.444 CB 1.433 9 residues pruned to eliminate duplicates Z: 8 10.129 2.077 0.073 0.680 0.857 0.714 CB 1.700 8 residues pruned to eliminate duplicates Z: 10 4.287 1.902 0.161 0.424 0.667 0.222 CB 1.051 Z: 12 8.770 1.781 0.292 0.627 0.727 0.273 CB 1.402 10 residues pruned to eliminate duplicates Z: 11 14.422 1.785 0.638 0.719 1.000 0.600 CB 1.280 21 residues pruned to eliminate duplicates Z: 6 7.287 1.932 0.311 0.643 0.800 0.200 O 1.407 6 residues pruned to eliminate duplicates Z: 7 5.889 1.885 0.251 0.451 0.833 0.333 CB 1.286 7 residues pruned to eliminate duplicates Z: 9 7.129 1.776 0.191 0.508 0.875 0.375 N 1.351 14 residues pruned to eliminate duplicates Z: 6 2.510 1.399 0.394 0.344 0.600 0.600 O 1.138 6 residues pruned to eliminate duplicates Z: 6 2.697 1.554 0.635 0.409 0.600 0.400 CB 0.871 Z: 6 9.748 1.793 1.053 0.831 1.000 0.600 CB 0.890 8 residues pruned to eliminate duplicates Z: 6 7.852 1.669 0.752 0.595 0.800 0.400 CB 1.371 6 residues pruned to eliminate duplicates Z: 8 2.383 1.362 0.325 0.282 0.714 0.429 CB 0.893 Z: 6 3.715 1.970 0.613 0.243 0.600 0.400 CB 1.172 Z: 7 9.596 2.040 0.837 0.354 0.833 0.500 CB 1.469 22 residues pruned to eliminate duplicates Z: 13 8.697 1.880 0.514 0.483 0.667 0.417 CB 1.346 Z: 17 16.617 1.783 0.533 0.683 0.938 0.500 O 1.370 27 residues pruned to eliminate duplicates Z: 9 13.029 1.993 0.361 0.727 0.875 0.750 O 1.581 9 residues pruned to eliminate duplicates Z: 10 14.664 1.940 0.400 0.743 0.889 0.667 O 1.629 10 residues pruned to eliminate duplicates Z: 7 3.322 2.072 0.657 0.309 0.333 0.167 CB 1.466 7 residues pruned to eliminate duplicates Z: 8 9.985 2.122 0.528 0.538 0.714 0.429 CB 1.569 16 residues pruned to eliminate duplicates Z: 8 13.788 2.176 0.488 0.472 0.857 0.571 CA 1.932 8 residues pruned to eliminate duplicates Z: 15 12.888 2.001 0.737 0.339 0.714 0.429 CB 1.654 15 residues pruned to eliminate duplicates Z: 25 12.500 1.823 0.337 0.437 0.792 0.333 CB 1.411 18 residues pruned to eliminate duplicates Z: 14 13.219 1.858 0.748 0.657 0.692 0.538 CB 1.409 14 residues pruned to eliminate duplicates Z: 14 11.602 1.947 0.415 0.398 0.846 0.231 CB 1.537 Z: 7 4.444 1.787 0.512 0.500 0.500 0.333 CB 1.343 21 residues pruned to eliminate duplicates Z: 14 5.489 1.877 0.641 0.196 0.615 0.231 CB 1.154 14 residues pruned to eliminate duplicates Z: 11 5.794 1.884 0.487 0.364 0.500 0.400 CB 1.514 11 residues pruned to eliminate duplicates Z: 13 7.604 2.006 0.658 0.302 0.583 0.167 CB 1.411 13 residues pruned to eliminate duplicates Z: 16 6.965 1.874 0.770 0.267 0.667 0.067 CB 1.061 16 residues pruned to eliminate duplicates Z: 8 5.701 1.837 0.468 0.455 0.714 0.143 CB 1.171 8 residues pruned to eliminate duplicates Z: 9 6.216 1.886 0.016 0.348 0.875 0.375 CB 1.546 Z: 7 14.691 2.097 0.886 0.672 0.833 0.667 O 1.553 13 residues pruned to eliminate duplicates Z: 9 10.959 1.863 0.549 0.525 0.875 0.375 O 1.497 8 residues pruned to eliminate duplicates Z: 8 16.693 1.839 1.030 0.838 0.857 0.429 O 1.474 7 residues pruned to eliminate duplicates Z: 7 8.137 1.796 0.525 0.653 0.833 0.167 CB 1.263 4 residues pruned to eliminate duplicates Z: 8 9.088 1.737 0.242 0.803 1.000 0.429 CB 1.222 Z: 8 6.805 1.826 0.146 0.723 0.857 0.571 CB 1.172 8 residues pruned to eliminate duplicates Z: 9 7.977 1.803 0.520 0.576 0.875 0.500 CB 1.093 9 residues pruned to eliminate duplicates Z: 9 9.065 1.944 0.553 0.505 0.750 0.500 CB 1.409 25 residues pruned to eliminate duplicates Z: 9 12.427 1.835 0.568 0.789 1.000 0.750 CB 1.185 9 residues pruned to eliminate duplicates Z: 10 10.811 1.726 0.536 0.700 1.000 0.778 CB 1.133 10 residues pruned to eliminate duplicates Z: 9 14.423 1.821 0.624 0.630 1.000 0.375 N 1.526 7 residues pruned to eliminate duplicates Z: 9 8.578 1.783 0.724 0.521 0.750 0.625 CB 1.289 9 residues pruned to eliminate duplicates Z: 10 10.309 1.831 0.373 0.544 1.000 0.444 N 1.309 10 residues pruned to eliminate duplicates Z: 9 7.618 1.768 0.145 0.600 1.000 0.500 N 1.210 131 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 9 D: 6 E: 6 F: 8 G: 12 H: 6 I: 6 J: 9 K: 26 L: 11 M: 7 N: 12 CC for partial structure against native data = 15.54 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.299, Contrast = 0.495, Connect. = 0.647 for dens.mod. cycle 1 = 0.299, Contrast = 0.569, Connect. = 0.661 for dens.mod. cycle 2 = 0.299, Contrast = 0.597, Connect. = 0.690 for dens.mod. cycle 3 = 0.299, Contrast = 0.588, Connect. = 0.696 for dens.mod. cycle 4 = 0.299, Contrast = 0.583, Connect. = 0.703 for dens.mod. cycle 5 = 0.299, Contrast = 0.580, Connect. = 0.707 for dens.mod. cycle 6 = 0.299, Contrast = 0.577, Connect. = 0.711 for dens.mod. cycle 7 = 0.299, Contrast = 0.576, Connect. = 0.715 for dens.mod. cycle 8 = 0.299, Contrast = 0.574, Connect. = 0.717 for dens.mod. cycle 9 = 0.299, Contrast = 0.574, Connect. = 0.719 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1066 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 284 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 5.077 1.867 0.218 0.555 0.625 0.625 CB 1.197 B: 9 6.096 1.592 0.147 0.818 0.875 0.750 CB 1.023 C: 6 11.747 2.011 0.905 0.821 0.800 0.800 O 1.297 D: 10 7.591 1.847 -0.061 0.678 0.889 0.444 O 1.393 E: 6 9.598 1.592 1.315 0.539 0.800 0.600 C 1.401 F: 7 5.865 1.851 0.338 0.362 0.833 0.333 CB 1.346 G: 8 5.594 1.737 0.235 0.388 0.857 0.286 CB 1.295 H: 9 4.956 1.534 0.664 0.302 0.750 0.250 O 1.142 I: 6 15.370 1.751 1.218 0.731 1.000 0.600 CB 1.438 J: 8 6.383 1.691 0.350 0.510 0.714 0.429 N 1.466 K: 6 6.976 1.943 -0.140 0.808 1.000 0.800 CB 1.428 L: 8 3.768 1.636 0.069 0.434 0.714 0.714 CB 1.221 M: 6 2.748 1.659 0.019 0.341 0.600 0.400 N 1.441 6 1.766 1.494 0.428 0.305 0.600 0.400 CB 0.767 ? N: 7 3.023 1.459 0.259 0.440 0.667 0.500 CB 1.071 O: 7 4.797 1.994 0.070 0.386 0.667 0.333 CB 1.554 7 residues pruned to eliminate duplicates P: 6 3.011 1.727 0.157 0.290 0.600 0.600 CB 1.422 Q: 7 7.487 1.928 0.947 0.454 0.667 0.333 N 1.280 R: 6 4.693 1.766 0.947 0.759 1.000 0.800 CB 0.485 S: 6 5.791 1.660 0.404 0.534 0.800 0.600 O 1.343 T: 13 4.512 1.595 0.480 0.202 0.667 0.333 CB 1.179 U: 6 2.833 1.477 0.156 0.439 0.800 0.600 CB 0.988 V: 19 6.182 1.637 0.618 0.192 0.611 0.333 CB 1.301 9 residues pruned to eliminate duplicates W: 14 8.573 1.802 0.413 0.369 0.846 0.615 CB 1.270 X: 6 6.738 1.876 0.091 0.752 1.000 0.800 CB 1.176 5 residues pruned to eliminate duplicates Y: 6 2.966 1.487 0.118 0.594 0.800 0.600 CB 0.911 Z: 7 7.743 1.712 0.943 0.360 0.833 0.500 CB 1.327 Z: 9 5.991 1.834 0.767 0.628 0.750 0.375 CB 0.772 Z: 9 2.735 1.592 0.571 0.187 0.500 0.250 N 1.126 Z: 11 5.883 1.557 0.265 0.362 0.900 0.400 CB 1.218 Z: 6 2.233 1.587 0.608 0.134 0.600 0.200 CB 1.030 Z: 8 7.553 1.905 0.500 0.350 0.714 0.429 O 1.645 8 residues pruned to eliminate duplicates Z: 10 6.856 1.671 0.318 0.626 0.778 0.556 N 1.185 Z: 8 5.593 1.701 0.752 0.275 0.714 0.429 N 1.281 Z: 10 5.040 1.794 0.026 0.406 0.889 0.222 CB 1.133 Z: 8 5.619 1.640 0.518 0.232 0.857 0.429 CB 1.359 Z: 6 6.680 1.718 0.581 0.583 0.800 0.400 CB 1.269 6 residues pruned to eliminate duplicates Z: 10 6.872 1.572 0.267 0.806 0.778 0.556 CB 1.132 Z: 7 5.293 1.482 0.712 0.340 0.833 0.167 N 1.217 Z: 6 3.403 1.436 0.292 0.667 0.800 0.800 CB 0.878 Z: 12 5.361 1.850 0.678 0.300 0.545 0.273 CB 1.193 Z: 6 4.486 1.811 -0.038 0.383 0.800 0.600 CB 1.629 Z: 8 3.235 1.907 0.047 0.321 0.571 0.571 CB 1.304 Z: 10 3.120 1.586 0.385 0.197 0.667 0.333 CB 1.018 Z: 6 3.960 1.426 0.332 0.462 0.800 0.600 O 1.211 Z: 10 3.754 1.530 0.200 0.374 0.778 0.222 N 1.002 Z: 7 3.128 1.834 0.011 0.299 0.833 0.333 CB 1.034 7 residues pruned to eliminate duplicates Z: 7 5.578 1.891 0.279 0.337 0.833 0.333 CB 1.349 6 1.746 1.453 -0.049 0.408 0.600 0.400 O 1.038 ? Z: 9 3.684 1.670 0.225 0.223 0.625 0.375 CB 1.410 Z: 9 6.146 1.766 0.515 0.743 0.750 0.750 CB 0.871 6 1.324 1.089 1.013 0.609 0.400 0.400 O 0.609 ? Z: 7 3.681 1.552 0.282 0.233 0.833 0.500 O 1.237 7 residues pruned to eliminate duplicates Z: 7 2.924 1.463 0.517 0.191 0.667 0.333 CB 1.167 Z: 9 4.006 1.829 0.405 0.120 0.625 0.500 CB 1.424 9 residues pruned to eliminate duplicates 8 1.260 1.617 0.073 0.091 0.571 0.143 N 0.812 ? Z: 8 2.983 1.515 0.492 0.227 0.571 0.286 O 1.200 Z: 6 2.226 1.558 0.332 0.100 0.600 0.400 N 1.333 Z: 6 3.143 1.685 0.257 0.218 0.800 0.400 CB 1.154 Z: 7 2.621 1.450 0.740 0.308 0.500 0.167 N 1.050 Z: 13 5.749 1.424 0.656 0.261 0.750 0.333 CB 1.234 Z: 7 7.413 1.881 0.550 0.298 0.833 0.333 CB 1.560 Z: 9 2.646 1.496 0.280 0.303 0.625 0.375 CB 0.973 Using tripeptides from previous cycle as seeds Z: 7 6.325 1.934 0.086 0.485 0.833 0.500 CB 1.497 9 residues pruned to eliminate duplicates 6 1.830 2.017 0.359 0.118 0.400 0.000 CB 1.208 ? Z: 6 2.356 1.221 0.739 0.341 0.800 0.600 CB 0.737 Z: 6 4.682 1.578 0.546 0.431 0.800 0.600 CB 1.152 Z: 6 2.515 1.435 0.601 0.186 0.800 0.400 O 0.892 6 residues pruned to eliminate duplicates Z: 7 7.656 1.622 0.523 0.627 0.833 0.167 O 1.347 13 residues pruned to eliminate duplicates Z: 7 6.240 1.686 0.622 0.342 0.833 0.167 O 1.328 7 residues pruned to eliminate duplicates Z: 8 9.077 2.045 0.062 0.706 0.857 0.571 CB 1.530 10 residues pruned to eliminate duplicates Z: 8 8.702 2.013 -0.105 0.740 1.000 0.571 O 1.472 8 residues pruned to eliminate duplicates Z: 6 6.954 2.132 -0.046 0.651 0.800 0.400 CB 1.661 6 residues pruned to eliminate duplicates Z: 12 6.981 1.780 0.262 0.367 0.727 0.273 CB 1.485 8 residues pruned to eliminate duplicates Z: 8 14.061 2.045 0.479 0.670 1.000 0.286 CB 1.502 12 residues pruned to eliminate duplicates Z: 10 11.812 1.930 0.310 0.688 0.889 0.556 CB 1.475 8 residues pruned to eliminate duplicates Z: 12 12.801 1.730 0.519 0.647 1.000 0.545 CB 1.281 10 residues pruned to eliminate duplicates Z: 9 7.353 1.725 0.513 0.428 0.875 0.500 O 1.227 9 residues pruned to eliminate duplicates Z: 12 8.172 1.750 0.446 0.554 0.727 0.364 CB 1.270 12 residues pruned to eliminate duplicates Z: 6 3.854 1.785 0.124 0.415 0.600 0.000 CB 1.564 Z: 7 6.702 1.618 0.526 0.746 1.000 0.500 CB 0.890 12 residues pruned to eliminate duplicates Z: 6 9.901 1.990 0.614 0.649 0.800 0.400 CB 1.500 Z: 6 13.598 2.044 1.120 0.656 0.800 0.400 CB 1.517 6 residues pruned to eliminate duplicates Z: 7 9.714 1.884 0.842 0.787 1.000 0.333 CB 0.888 6 residues pruned to eliminate duplicates Z: 7 4.011 1.608 0.324 0.249 0.833 0.167 CB 1.232 Z: 6 2.155 1.823 0.301 0.149 0.600 0.400 CB 1.044 6 residues pruned to eliminate duplicates Z: 8 4.887 2.048 0.291 0.128 0.714 0.571 CB 1.556 7 residues pruned to eliminate duplicates Z: 10 9.501 1.706 0.428 0.750 0.889 0.778 O 1.170 Z: 8 11.244 1.882 0.357 0.750 1.000 0.571 O 1.331 10 residues pruned to eliminate duplicates Z: 11 11.487 1.791 0.829 0.776 0.800 0.400 O 1.086 8 residues pruned to eliminate duplicates Z: 6 9.959 1.916 0.551 0.798 0.800 0.800 O 1.444 6 residues pruned to eliminate duplicates Z: 7 9.354 1.999 0.433 0.394 1.000 0.667 CB 1.492 7 residues pruned to eliminate duplicates Z: 6 12.438 2.033 0.639 0.778 1.000 0.800 O 1.306 6 residues pruned to eliminate duplicates Z: 13 10.484 1.937 0.581 0.357 0.750 0.417 CB 1.537 22 residues pruned to eliminate duplicates Z: 13 11.837 1.848 0.446 0.616 0.750 0.417 N 1.528 13 residues pruned to eliminate duplicates Z: 12 5.206 1.821 0.293 0.356 0.545 0.364 CB 1.427 12 residues pruned to eliminate duplicates Z: 15 9.701 1.831 0.739 0.309 0.714 0.214 CB 1.409 12 residues pruned to eliminate duplicates Z: 6 3.014 1.605 0.219 0.476 0.800 0.600 CB 0.882 Z: 7 2.496 1.368 0.536 0.300 0.667 0.500 CB 0.910 Z: 8 9.579 1.938 0.183 0.749 0.857 0.571 CB 1.475 Z: 8 10.810 1.908 0.268 0.792 0.857 0.571 CB 1.525 8 residues pruned to eliminate duplicates Z: 9 7.445 1.855 0.225 0.649 0.875 0.625 CB 1.153 18 residues pruned to eliminate duplicates Z: 8 8.770 2.036 0.197 0.771 0.714 0.714 CB 1.498 8 residues pruned to eliminate duplicates Z: 9 10.078 1.920 0.308 0.447 0.875 0.375 N 1.711 7 residues pruned to eliminate duplicates Z: 8 6.355 1.802 0.525 0.566 0.714 0.714 O 1.148 8 residues pruned to eliminate duplicates Z: 11 8.308 1.754 0.718 0.501 0.700 0.300 CB 1.244 10 residues pruned to eliminate duplicates Z: 9 10.709 1.806 0.624 0.628 0.875 0.375 O 1.308 9 residues pruned to eliminate duplicates Z: 8 12.957 1.968 0.456 0.647 1.000 0.286 N 1.489 9 residues pruned to eliminate duplicates Z: 6 5.455 1.649 0.412 0.479 0.800 0.600 CB 1.338 Z: 7 5.947 1.504 0.560 0.559 1.000 0.500 CB 0.977 13 residues pruned to eliminate duplicates Z: 6 4.609 1.554 0.545 0.384 0.800 0.200 O 1.215 6 residues pruned to eliminate duplicates Z: 9 6.237 1.680 0.423 0.333 0.875 0.375 CB 1.265 Z: 13 9.637 1.557 0.427 0.712 0.833 0.417 O 1.240 10 residues pruned to eliminate duplicates Z: 10 11.645 1.739 0.559 0.807 0.889 0.556 CB 1.233 12 residues pruned to eliminate duplicates Z: 11 11.562 1.686 0.886 0.714 0.800 0.400 O 1.184 10 residues pruned to eliminate duplicates Z: 12 10.690 1.771 0.692 0.703 0.727 0.545 O 1.230 12 residues pruned to eliminate duplicates Z: 6 9.302 1.989 0.596 0.681 1.000 0.600 O 1.110 6 residues pruned to eliminate duplicates Z: 12 7.015 1.745 0.632 0.310 0.636 0.364 CB 1.441 12 residues pruned to eliminate duplicates Z: 8 5.250 1.712 0.544 0.451 0.571 0.571 N 1.382 8 residues pruned to eliminate duplicates Z: 7 6.167 1.934 0.417 0.640 0.500 0.167 N 1.612 7 residues pruned to eliminate duplicates Z: 8 7.769 1.707 0.977 0.343 0.714 0.143 N 1.446 116 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 7 D: 6 E: 7 F: 8 G: 12 H: 7 I: 7 J: 8 K: 7 L: 11 M: 8 N: 12 CC for partial structure against native data = 14.43 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.299, Contrast = 0.497, Connect. = 0.645 for dens.mod. cycle 1 = 0.299, Contrast = 0.560, Connect. = 0.652 for dens.mod. cycle 2 = 0.299, Contrast = 0.587, Connect. = 0.684 for dens.mod. cycle 3 = 0.299, Contrast = 0.578, Connect. = 0.693 for dens.mod. cycle 4 = 0.299, Contrast = 0.575, Connect. = 0.699 for dens.mod. cycle 5 = 0.299, Contrast = 0.572, Connect. = 0.703 for dens.mod. cycle 6 = 0.299, Contrast = 0.571, Connect. = 0.706 for dens.mod. cycle 7 = 0.299, Contrast = 0.569, Connect. = 0.709 for dens.mod. cycle 8 = 0.299, Contrast = 0.568, Connect. = 0.712 for dens.mod. cycle 9 = 0.299, Contrast = 0.567, Connect. = 0.714 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1063 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 289 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 8.410 2.107 0.221 0.659 0.857 0.857 CB 1.244 B: 10 8.284 1.800 0.564 0.608 0.778 0.333 CB 1.138 C: 7 4.410 1.808 0.352 0.330 0.667 0.333 N 1.332 D: 9 6.017 1.606 0.492 0.463 0.750 0.625 N 1.230 E: 6 8.212 2.056 0.137 0.559 1.000 0.400 CB 1.484 F: 10 12.232 2.014 0.264 0.730 0.889 0.667 CB 1.465 G: 6 8.776 1.549 0.714 0.806 0.800 0.600 O 1.415 H: 6 4.064 1.412 0.544 0.677 0.800 0.600 N 0.886 I: 8 4.042 1.474 0.457 0.211 0.857 0.429 N 1.167 J: 8 4.672 1.755 0.445 0.491 0.714 0.286 CB 0.983 K: 8 8.121 1.856 0.358 0.656 0.857 0.429 O 1.229 L: 6 3.077 1.451 0.592 0.522 0.600 0.600 O 0.972 M: 10 7.530 1.834 0.192 0.598 0.778 0.778 O 1.344 9 residues pruned to eliminate duplicates N: 10 6.509 1.747 0.600 0.419 0.778 0.444 CB 1.086 9 residues pruned to eliminate duplicates O: 7 4.655 1.742 0.332 0.313 0.667 0.333 CB 1.511 P: 6 6.141 2.028 0.438 0.448 0.600 0.600 CB 1.656 6 residues pruned to eliminate duplicates Q: 10 16.132 2.006 0.230 0.805 1.000 0.556 CB 1.669 18 residues pruned to eliminate duplicates R: 12 4.306 1.690 0.534 0.312 0.545 0.273 CB 1.131 S: 6 2.823 1.232 0.601 0.629 0.600 0.400 N 0.945 T: 6 2.183 1.539 0.106 0.394 0.600 0.400 N 1.069 U: 6 5.582 1.527 0.667 0.541 0.800 0.400 N 1.178 V: 7 3.422 1.633 0.005 0.330 0.833 0.333 N 1.230 W: 7 4.922 1.851 0.114 0.284 0.833 0.500 O 1.492 X: 6 2.455 1.463 0.419 0.325 0.600 0.400 CB 1.068 Y: 9 4.030 1.391 0.448 0.649 0.750 0.500 CB 0.821 Z: 7 3.357 1.683 -0.274 0.500 0.833 0.500 CB 1.346 Z: 8 2.917 1.661 0.155 0.265 0.714 0.286 CB 1.052 Z: 10 10.498 1.887 0.275 0.771 1.000 0.667 CB 1.144 Z: 6 3.294 1.749 0.442 0.477 0.600 0.600 CB 0.996 Z: 8 9.453 1.807 0.569 0.475 0.857 0.429 N 1.507 Z: 7 4.938 1.568 0.843 0.456 0.833 0.500 CB 0.876 Z: 7 5.684 1.857 0.130 0.362 0.833 0.333 CB 1.539 7 residues pruned to eliminate duplicates Z: 7 4.292 1.746 0.324 0.338 0.667 0.500 CB 1.357 7 residues pruned to eliminate duplicates Z: 6 2.786 1.614 0.281 0.447 0.800 0.600 CB 0.796 Z: 6 2.286 1.438 0.001 0.474 0.600 0.400 O 1.216 Z: 7 5.809 1.451 0.194 0.628 1.000 0.500 CB 1.213 Z: 13 6.652 1.703 0.551 0.262 0.667 0.583 CB 1.432 Z: 10 6.514 1.475 0.553 0.736 0.778 0.667 O 0.985 Z: 7 5.882 1.820 0.672 0.379 0.667 0.333 CB 1.347 Z: 6 3.046 1.730 0.095 0.493 0.600 0.600 CB 1.206 Z: 6 6.535 1.840 0.390 0.403 0.800 0.400 N 1.582 Z: 12 6.945 1.730 0.371 0.570 0.636 0.364 CB 1.297 Z: 7 2.781 1.708 0.567 0.223 0.500 0.500 CB 1.173 Z: 10 5.312 1.599 0.497 0.416 0.667 0.444 N 1.211 Z: 6 3.642 1.586 0.437 0.190 1.000 0.400 CB 1.035 Z: 8 4.889 1.463 0.668 0.329 0.714 0.429 CB 1.278 Z: 8 3.168 1.475 0.326 0.375 0.714 0.429 CB 0.979 Z: 8 4.892 1.650 0.840 0.230 0.714 0.429 CB 1.168 Z: 7 5.071 1.539 0.479 0.564 0.833 0.500 CB 1.026 6 1.697 1.176 0.170 0.297 0.800 0.400 N 0.865 ? Z: 9 3.473 1.642 0.223 0.147 0.750 0.375 O 1.261 Z: 9 6.442 1.756 0.376 0.107 1.000 0.625 N 1.553 6 residues pruned to eliminate duplicates Z: 8 3.322 1.507 0.538 0.376 0.714 0.286 CB 0.866 Z: 7 4.946 1.981 0.061 0.480 0.667 0.333 O 1.471 Z: 6 2.695 1.686 0.337 0.223 0.800 0.200 CB 0.925 Z: 10 4.716 1.536 0.726 0.298 0.667 0.444 N 1.114 Z: 7 3.124 1.388 0.672 0.255 0.667 0.500 O 1.092 Z: 7 3.173 1.564 1.090 0.249 0.500 0.500 N 1.058 Using tripeptides from previous cycle as seeds Z: 6 2.589 1.414 1.006 0.611 0.800 0.400 CB 0.459 Z: 6 2.455 2.092 -0.126 0.420 0.600 0.000 CB 1.087 Z: 6 4.486 1.586 0.542 0.247 0.800 0.600 O 1.373 Z: 7 7.389 1.510 0.664 0.461 1.000 0.500 O 1.249 7 residues pruned to eliminate duplicates Z: 6 4.715 1.875 -0.004 0.428 0.800 0.000 O 1.521 6 residues pruned to eliminate duplicates Z: 7 4.349 1.840 -0.162 0.498 0.833 0.000 CB 1.384 7 residues pruned to eliminate duplicates Z: 10 8.662 2.133 -0.094 0.606 0.889 0.556 CB 1.520 11 residues pruned to eliminate duplicates Z: 9 13.020 2.220 0.240 0.725 0.875 0.500 CB 1.560 11 residues pruned to eliminate duplicates Z: 10 15.504 2.189 0.393 0.706 0.889 0.444 CB 1.581 9 residues pruned to eliminate duplicates Z: 12 10.490 1.913 0.360 0.629 0.727 0.364 CB 1.480 12 residues pruned to eliminate duplicates Z: 11 15.101 2.132 0.355 0.597 0.900 0.300 CB 1.674 10 residues pruned to eliminate duplicates Z: 10 15.463 2.045 0.378 0.802 1.000 0.778 CB 1.405 10 residues pruned to eliminate duplicates Z: 7 8.939 1.880 0.673 0.601 0.833 0.500 CB 1.265 7 residues pruned to eliminate duplicates Z: 9 4.485 1.722 0.750 0.374 0.500 0.125 CB 1.204 Z: 6 4.715 1.651 0.308 0.636 0.800 0.400 CB 1.074 Z: 7 4.856 1.598 0.292 0.582 0.667 0.333 CB 1.330 5 residues pruned to eliminate duplicates Z: 6 3.663 1.719 0.316 0.616 1.000 0.600 CB 0.649 Z: 7 4.439 1.722 0.162 0.751 1.000 0.500 CB 0.724 6 residues pruned to eliminate duplicates Z: 6 9.906 2.035 0.634 0.819 1.000 1.000 CB 1.011 Z: 6 11.579 2.098 0.807 0.601 0.800 0.400 CB 1.551 6 residues pruned to eliminate duplicates Z: 6 11.715 1.885 1.265 0.775 0.800 0.400 CB 1.203 6 residues pruned to eliminate duplicates Z: 6 4.697 1.895 0.499 0.179 0.800 0.600 CB 1.362 6 residues pruned to eliminate duplicates Z: 10 5.337 1.838 0.382 0.197 0.667 0.444 CB 1.507 7 residues pruned to eliminate duplicates Z: 8 2.718 1.630 0.300 0.419 0.714 0.143 CB 0.739 Z: 6 6.684 1.737 0.659 0.347 0.800 0.400 CB 1.531 8 residues pruned to eliminate duplicates Z: 9 11.133 1.872 0.385 0.644 1.000 0.750 O 1.327 8 residues pruned to eliminate duplicates Z: 8 7.873 1.920 -0.049 0.710 1.000 0.571 CB 1.346 8 residues pruned to eliminate duplicates Z: 8 9.470 1.920 0.059 0.612 1.000 0.286 CB 1.584 8 residues pruned to eliminate duplicates Z: 11 10.956 1.729 0.542 0.537 0.900 0.400 O 1.393 8 residues pruned to eliminate duplicates Z: 9 9.643 1.817 0.364 0.712 0.875 0.250 O 1.298 9 residues pruned to eliminate duplicates Z: 8 5.028 1.833 0.658 0.405 0.571 0.571 CB 1.209 8 residues pruned to eliminate duplicates Z: 10 9.511 1.931 0.456 0.667 0.667 0.556 CB 1.449 10 residues pruned to eliminate duplicates Z: 10 8.251 1.934 0.323 0.563 0.667 0.556 N 1.516 10 residues pruned to eliminate duplicates Z: 8 9.416 2.013 0.415 0.602 0.714 0.571 N 1.587 8 residues pruned to eliminate duplicates Z: 6 4.239 1.750 0.400 0.428 0.600 0.200 N 1.390 Z: 6 3.565 1.677 0.083 0.455 0.800 0.600 CB 1.149 6 residues pruned to eliminate duplicates Z: 7 5.300 1.486 0.773 0.481 0.833 0.667 N 1.004 11 residues pruned to eliminate duplicates Z: 12 13.389 1.592 1.034 0.712 0.818 0.727 O 1.257 Z: 12 9.719 1.637 0.639 0.746 0.818 0.545 O 1.071 12 residues pruned to eliminate duplicates Z: 11 10.719 1.742 0.560 0.473 0.900 0.400 O 1.424 11 residues pruned to eliminate duplicates Z: 12 12.694 1.702 0.626 0.603 0.818 0.273 O 1.532 12 residues pruned to eliminate duplicates Z: 9 16.083 1.847 1.089 0.722 0.875 0.250 CB 1.378 22 residues pruned to eliminate duplicates Z: 8 11.112 1.837 1.082 0.657 0.714 0.429 CB 1.329 8 residues pruned to eliminate duplicates Z: 9 7.759 1.733 0.883 0.327 0.750 0.375 CB 1.355 7 residues pruned to eliminate duplicates Z: 7 6.630 1.699 0.643 0.775 0.667 0.333 CB 1.142 9 residues pruned to eliminate duplicates Z: 7 5.716 1.597 0.885 0.569 0.667 0.500 CB 1.087 7 residues pruned to eliminate duplicates 106 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 8 D: 6 E: 6 F: 6 G: 6 H: 8 I: 6 J: 10 K: 6 L: 11 M: 8 N: 9 CC for partial structure against native data = 13.14 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.299, Contrast = 0.489, Connect. = 0.648 for dens.mod. cycle 1 = 0.299, Contrast = 0.555, Connect. = 0.655 for dens.mod. cycle 2 = 0.299, Contrast = 0.580, Connect. = 0.684 for dens.mod. cycle 3 = 0.299, Contrast = 0.572, Connect. = 0.693 for dens.mod. cycle 4 = 0.299, Contrast = 0.568, Connect. = 0.699 for dens.mod. cycle 5 = 0.299, Contrast = 0.565, Connect. = 0.704 for dens.mod. cycle 6 = 0.299, Contrast = 0.562, Connect. = 0.707 for dens.mod. cycle 7 = 0.299, Contrast = 0.561, Connect. = 0.710 for dens.mod. cycle 8 = 0.299, Contrast = 0.559, Connect. = 0.713 for dens.mod. cycle 9 = 0.299, Contrast = 0.558, Connect. = 0.715 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1100 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 285 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 13.564 2.185 0.226 0.787 1.000 0.800 O 1.759 B: 6 7.206 2.126 0.075 0.623 0.800 0.200 CB 1.570 6 residues pruned to eliminate duplicates C: 7 4.661 1.853 0.225 0.786 0.667 0.500 O 0.977 7 residues pruned to eliminate duplicates D: 6 8.591 2.100 0.548 0.680 0.800 0.600 CB 1.252 E: 6 9.812 2.258 0.310 0.600 0.800 0.400 CB 1.686 F: 9 3.953 1.680 0.664 0.223 0.500 0.375 N 1.383 G: 6 3.728 1.954 0.499 0.627 0.400 0.200 CB 1.263 H: 7 6.855 1.915 0.615 0.383 0.667 0.500 CB 1.538 I: 7 6.116 1.793 0.031 0.356 1.000 0.333 O 1.577 J: 7 4.330 1.552 0.305 0.649 0.833 0.333 O 0.911 K: 8 7.583 1.800 0.692 0.556 0.571 0.429 CB 1.560 L: 8 9.008 1.764 0.242 0.701 0.857 0.714 O 1.509 7 residues pruned to eliminate duplicates M: 7 2.995 1.446 0.544 0.310 0.833 0.667 N 0.811 7 residues pruned to eliminate duplicates N: 6 4.421 1.900 -0.133 0.581 1.000 0.400 CB 1.109 O: 11 7.748 1.728 0.428 0.681 0.900 0.500 CB 0.934 P: 7 8.779 1.933 0.349 0.847 0.667 0.500 O 1.530 7 residues pruned to eliminate duplicates Q: 6 5.551 1.896 0.240 0.417 1.000 0.400 CB 1.151 R: 8 3.318 1.675 0.070 0.236 0.714 0.286 O 1.330 S: 9 10.080 1.856 0.692 0.786 0.750 0.500 CB 1.177 T: 7 6.744 1.570 0.547 0.835 0.833 0.833 CB 1.019 U: 7 4.672 1.689 0.348 0.494 0.667 0.500 CB 1.265 V: 9 7.148 1.708 0.426 0.731 0.875 0.750 CB 0.963 W: 7 5.628 1.574 0.590 0.519 0.833 0.833 CB 1.082 X: 8 6.893 1.887 0.585 0.829 0.571 0.571 CB 1.146 Y: 6 4.245 1.587 0.480 0.713 0.600 0.600 CB 1.110 Z: 6 2.580 1.634 -0.178 0.438 0.800 0.800 CB 1.145 Z: 8 7.611 1.858 0.171 0.736 0.714 0.571 N 1.497 Z: 6 6.488 1.535 0.774 0.781 0.800 0.800 O 1.039 Z: 6 12.483 1.554 1.445 0.834 1.000 0.800 O 1.102 Z: 11 10.231 1.872 0.448 0.811 0.700 0.400 CB 1.300 Z: 6 2.043 1.431 -0.095 0.380 0.800 0.200 C 1.002 Z: 10 4.231 1.783 0.230 0.162 0.667 0.333 N 1.457 Z: 9 10.818 1.909 1.375 0.726 0.750 0.625 CB 0.918 8 residues pruned to eliminate duplicates Z: 6 5.347 1.733 0.460 0.396 0.800 0.600 CB 1.318 Z: 12 2.099 1.577 0.762 0.045 0.364 0.182 CB 1.148 Z: 10 15.236 1.979 0.420 0.785 0.889 0.778 CB 1.582 18 residues pruned to eliminate duplicates Z: 8 7.053 1.716 0.498 0.537 1.000 0.429 CB 1.000 Z: 9 8.088 1.939 0.028 0.764 0.875 0.625 CB 1.298 5 residues pruned to eliminate duplicates Z: 6 2.201 1.652 0.484 0.257 0.600 0.600 O 0.884 Z: 6 3.259 1.587 0.660 0.238 0.800 0.200 CB 0.936 Z: 6 2.248 1.396 -0.106 0.489 0.800 0.600 CB 1.019 6 1.117 1.583 0.416 0.276 0.600 0.400 CB 0.479 ? Z: 6 2.597 1.703 0.017 0.359 0.600 0.400 CB 1.302 Z: 6 3.062 1.239 0.967 0.737 0.800 0.400 CB 0.568 Z: 7 4.767 1.631 0.802 0.369 0.667 0.500 O 1.143 Z: 7 4.102 1.502 0.390 0.516 0.833 0.500 CB 0.947 Z: 10 4.366 1.338 0.712 0.272 0.889 0.444 CB 0.927 Z: 7 3.161 1.719 0.142 0.207 0.667 0.500 N 1.394 Z: 11 3.964 1.773 0.381 0.212 0.600 0.500 CB 1.198 11 residues pruned to eliminate duplicates Z: 7 5.402 1.766 0.583 0.515 0.500 0.167 O 1.554 Z: 6 5.180 1.851 0.177 0.291 1.000 0.600 N 1.345 Z: 7 5.996 1.520 0.759 0.347 0.833 0.333 O 1.297 Z: 11 2.731 1.413 0.331 0.148 0.700 0.300 CB 1.012 Z: 6 6.865 1.771 0.585 0.501 0.800 0.200 N 1.365 Z: 6 2.621 1.359 0.518 0.313 0.800 0.400 CB 0.874 Z: 6 3.017 1.911 0.351 0.100 0.600 0.400 CB 1.452 Z: 10 3.295 1.495 0.340 0.315 0.778 0.333 CB 0.865 Z: 12 3.202 1.869 -0.002 0.171 0.636 0.455 CB 1.212 Z: 8 3.055 1.436 0.521 0.235 0.714 0.429 CB 1.006 6 0.867 1.021 0.137 0.336 0.600 0.400 N 0.666 ? Z: 6 2.252 1.447 0.645 0.100 0.600 0.200 N 1.175 7 0.771 1.358 0.458 0.165 0.500 0.333 CB 0.479 ? Z: 6 4.502 1.784 0.123 0.516 1.000 0.400 CB 0.988 Z: 8 3.580 1.786 0.164 0.188 0.714 0.286 N 1.326 6 residues pruned to eliminate duplicates Z: 9 4.323 1.524 0.524 0.352 0.875 0.625 CB 0.882 8 1.981 1.643 0.408 0.101 0.429 0.286 CB 1.258 ? Z: 11 5.533 1.475 0.547 0.516 0.700 0.600 CB 1.078 Z: 7 9.751 1.566 0.550 0.857 1.000 0.833 O 1.208 Using tripeptides from previous cycle as seeds Z: 10 5.601 1.671 0.392 0.378 0.667 0.556 CB 1.372 Z: 7 7.497 1.638 0.495 0.694 0.833 0.500 CB 1.256 23 residues pruned to eliminate duplicates Z: 8 6.135 1.722 0.335 0.636 0.714 0.429 CB 1.243 8 residues pruned to eliminate duplicates Z: 8 5.887 1.736 0.452 0.574 0.714 0.571 CB 1.150 8 residues pruned to eliminate duplicates Z: 8 6.673 2.115 0.186 0.407 0.857 0.571 CB 1.294 Z: 14 12.405 1.755 0.319 0.762 0.923 0.538 CB 1.277 26 residues pruned to eliminate duplicates Z: 12 14.579 1.782 0.500 0.828 0.909 0.727 CB 1.362 13 residues pruned to eliminate duplicates Z: 12 10.208 1.859 0.324 0.715 0.727 0.545 CB 1.415 12 residues pruned to eliminate duplicates Z: 7 8.416 2.264 0.282 0.553 0.833 0.667 CB 1.349 7 residues pruned to eliminate duplicates Z: 7 2.702 1.958 0.361 0.290 0.500 0.167 N 1.048 7 residues pruned to eliminate duplicates Z: 11 5.968 1.769 0.511 0.291 0.700 0.200 CB 1.274 Z: 8 3.828 1.612 0.531 0.332 0.714 0.429 CB 0.987 Z: 6 4.652 1.654 0.314 0.495 0.800 0.600 CB 1.203 8 residues pruned to eliminate duplicates Z: 7 5.488 1.713 0.721 0.422 0.833 0.167 CB 0.989 6 residues pruned to eliminate duplicates Z: 6 3.364 1.675 0.301 0.385 0.600 0.000 CB 1.300 7 residues pruned to eliminate duplicates Z: 7 6.181 1.567 0.302 0.725 1.000 0.667 CB 1.009 Z: 7 4.092 1.599 0.333 0.740 0.833 0.500 CB 0.759 6 residues pruned to eliminate duplicates Z: 6 4.566 1.653 0.285 0.588 0.800 0.200 CB 1.105 7 residues pruned to eliminate duplicates Z: 6 3.424 1.643 0.117 0.627 0.800 0.200 CB 0.926 6 residues pruned to eliminate duplicates Z: 6 13.216 2.362 0.803 0.395 0.800 0.200 CB 1.937 6 residues pruned to eliminate duplicates Z: 6 17.764 2.303 0.912 0.664 0.800 0.600 CB 1.938 6 residues pruned to eliminate duplicates Z: 6 3.422 1.579 0.447 0.379 0.600 0.200 N 1.270 6 residues pruned to eliminate duplicates Z: 9 6.397 1.961 0.491 0.336 0.750 0.125 CB 1.233 12 residues pruned to eliminate duplicates Z: 8 6.886 1.899 0.998 0.298 0.571 0.286 CB 1.505 8 residues pruned to eliminate duplicates 7 1.913 1.410 0.004 0.195 0.833 0.667 O 0.952 ? Z: 6 4.189 1.423 1.005 0.376 0.800 0.600 N 0.937 Z: 10 14.599 1.977 0.390 0.773 1.000 0.778 CB 1.391 23 residues pruned to eliminate duplicates Z: 11 11.974 1.758 0.634 0.559 0.900 0.200 O 1.383 11 residues pruned to eliminate duplicates Z: 15 7.885 1.981 0.143 0.400 0.714 0.143 CB 1.448 15 residues pruned to eliminate duplicates Z: 7 12.257 2.209 0.061 0.676 1.000 0.500 CB 1.816 7 residues pruned to eliminate duplicates Z: 8 8.770 2.142 0.569 0.566 0.571 0.286 CB 1.620 8 residues pruned to eliminate duplicates Z: 9 8.251 2.027 0.497 0.457 0.625 0.250 CB 1.607 9 residues pruned to eliminate duplicates Z: 10 12.693 1.905 0.571 0.591 0.889 0.444 CB 1.458 9 residues pruned to eliminate duplicates Z: 10 10.008 1.854 0.354 0.616 0.889 0.444 CB 1.339 Z: 11 6.948 1.683 0.820 0.590 0.800 0.400 CB 0.823 21 residues pruned to eliminate duplicates Z: 6 3.818 1.805 -0.065 0.426 0.800 0.200 CB 1.365 Z: 6 3.071 1.630 0.385 0.269 0.600 0.600 N 1.318 Z: 6 5.126 1.369 0.781 0.737 0.800 0.800 O 0.950 6 residues pruned to eliminate duplicates Z: 10 16.390 2.010 0.884 0.760 0.778 0.333 CB 1.472 18 residues pruned to eliminate duplicates Z: 10 18.636 1.963 0.823 0.821 0.889 0.444 O 1.478 10 residues pruned to eliminate duplicates Z: 9 20.650 2.058 0.926 0.853 0.875 0.625 O 1.556 10 residues pruned to eliminate duplicates Z: 10 14.892 1.957 1.092 0.767 0.667 0.444 CB 1.435 10 residues pruned to eliminate duplicates Z: 9 8.001 1.974 0.721 0.331 0.625 0.125 N 1.604 9 residues pruned to eliminate duplicates Z: 7 5.186 1.770 1.009 0.685 0.500 0.167 CB 1.005 7 residues pruned to eliminate duplicates Z: 9 6.528 1.944 0.832 0.386 0.500 0.125 CB 1.462 9 residues pruned to eliminate duplicates 101 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 6 D: 6 E: 7 F: 7 G: 6 H: 13 I: 7 J: 6 K: 8 L: 11 M: 9 CC for partial structure against native data = 10.20 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.299, Contrast = 0.468, Connect. = 0.645 for dens.mod. cycle 1 = 0.299, Contrast = 0.545, Connect. = 0.658 for dens.mod. cycle 2 = 0.299, Contrast = 0.569, Connect. = 0.690 for dens.mod. cycle 3 = 0.299, Contrast = 0.567, Connect. = 0.699 for dens.mod. cycle 4 = 0.299, Contrast = 0.565, Connect. = 0.704 for dens.mod. cycle 5 = 0.299, Contrast = 0.564, Connect. = 0.707 for dens.mod. cycle 6 = 0.299, Contrast = 0.563, Connect. = 0.710 for dens.mod. cycle 7 = 0.299, Contrast = 0.562, Connect. = 0.713 for dens.mod. cycle 8 = 0.299, Contrast = 0.561, Connect. = 0.715 for dens.mod. cycle 9 = 0.299, Contrast = 0.560, Connect. = 0.716 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1101 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 292 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 11.496 1.811 0.692 0.366 0.900 0.600 CB 1.522 B: 9 10.324 2.094 0.092 0.655 0.875 0.375 CB 1.579 C: 6 11.397 1.996 0.959 0.737 0.800 0.400 O 1.317 D: 6 5.819 1.827 0.323 0.533 0.800 0.600 CB 1.303 E: 10 5.976 1.813 0.186 0.327 0.778 0.444 CB 1.441 F: 8 3.370 1.915 0.505 0.418 0.429 0.429 CB 1.123 G: 8 8.939 1.608 0.569 0.788 1.000 0.286 CB 1.040 H: 11 6.519 1.865 0.353 0.662 0.800 0.300 CB 0.879 I: 11 10.245 1.919 0.312 0.514 0.800 0.500 CB 1.586 8 residues pruned to eliminate duplicates J: 11 9.371 1.879 0.725 0.785 0.800 0.500 CB 0.889 K: 7 5.538 1.889 0.433 0.660 0.500 0.333 O 1.439 L: 6 6.322 2.019 -0.030 0.672 0.800 0.400 CB 1.540 M: 11 11.142 1.886 0.609 0.778 0.700 0.500 CB 1.297 N: 6 10.157 1.904 0.264 0.862 1.000 1.000 CB 1.386 O: 7 4.091 1.591 0.430 0.545 0.667 0.500 CB 1.053 P: 11 12.486 1.891 0.485 0.599 0.800 0.400 CB 1.600 10 residues pruned to eliminate duplicates Q: 6 4.070 1.467 0.106 0.484 1.000 0.800 CB 1.140 R: 16 4.391 1.695 0.352 0.165 0.600 0.267 CB 1.239 S: 10 2.119 1.745 0.221 0.063 0.556 0.222 CB 1.059 T: 8 5.630 1.712 0.222 0.535 0.857 0.429 CB 1.146 U: 10 8.848 1.909 0.431 0.633 0.778 0.556 CB 1.225 V: 11 11.377 1.904 0.173 0.839 1.000 0.700 CB 1.203 11 residues pruned to eliminate duplicates W: 6 2.721 1.546 0.105 0.597 0.800 0.600 CB 0.811 X: 8 4.483 1.921 0.174 0.333 0.714 0.429 CB 1.263 Y: 9 4.953 1.743 0.197 0.373 0.750 0.375 CB 1.282 9 residues pruned to eliminate duplicates Z: 6 4.050 1.688 0.347 0.264 0.800 0.400 O 1.303 Z: 6 4.219 1.667 0.851 0.267 0.600 0.600 CB 1.329 Z: 11 3.605 1.653 0.197 0.198 0.600 0.200 N 1.375 13 residues pruned to eliminate duplicates Z: 9 6.914 1.595 0.673 0.303 0.875 0.375 CB 1.303 Z: 6 8.001 1.560 0.813 0.828 1.000 0.800 O 0.953 Z: 11 12.962 1.967 0.268 0.886 0.900 0.800 CB 1.318 12 residues pruned to eliminate duplicates Z: 7 4.256 1.766 0.854 0.218 0.500 0.500 CB 1.478 6 1.251 1.544 0.489 0.436 0.600 0.400 CB 0.433 ? Z: 13 14.810 1.855 0.626 0.747 0.917 0.833 CB 1.240 11 residues pruned to eliminate duplicates Z: 6 6.164 2.071 0.528 0.522 0.800 0.200 CB 1.065 Z: 8 4.061 1.637 0.352 0.446 0.714 0.143 CB 1.026 Z: 6 7.020 1.678 1.531 0.697 0.800 0.600 N 0.772 Z: 12 3.655 1.549 0.310 0.255 0.727 0.364 CB 0.989 Z: 14 5.491 1.621 0.542 0.325 0.615 0.462 CB 1.200 14 residues pruned to eliminate duplicates Z: 9 4.032 1.539 0.255 0.361 0.750 0.375 CB 1.143 Z: 9 3.549 1.582 0.671 0.237 0.500 0.125 N 1.288 Z: 9 3.250 1.545 0.290 0.272 0.625 0.250 N 1.195 Z: 9 4.522 1.583 0.643 0.310 0.750 0.500 CB 1.012 Z: 9 3.760 1.542 0.663 0.268 0.750 0.250 O 0.899 Z: 7 4.485 1.549 0.028 0.755 1.000 0.667 CB 0.916 Z: 7 3.986 2.058 0.115 0.345 0.667 0.167 CB 1.259 7 residues pruned to eliminate duplicates Z: 7 4.653 1.484 0.344 0.348 1.000 0.667 O 1.123 Z: 12 14.017 1.933 0.796 0.718 0.727 0.545 CB 1.375 11 residues pruned to eliminate duplicates Z: 6 4.184 1.362 0.271 0.445 1.000 0.600 CB 1.144 Z: 11 3.203 1.480 0.297 0.304 0.600 0.500 CB 1.094 Z: 8 3.948 1.212 0.659 0.432 0.857 0.286 CB 0.929 Z: 6 3.751 1.892 -0.074 0.299 0.800 0.800 CB 1.499 Z: 7 4.378 1.685 0.660 0.246 0.667 0.500 O 1.285 Z: 6 9.481 1.990 0.303 0.590 1.000 0.600 CB 1.499 Z: 8 15.680 1.943 0.917 0.818 0.857 0.857 CB 1.408 Z: 6 4.046 1.604 0.269 0.434 0.800 0.400 CB 1.190 Z: 11 8.649 1.897 0.719 0.457 0.800 0.400 CB 1.096 9 residues pruned to eliminate duplicates Z: 10 6.385 1.639 0.430 0.431 0.778 0.444 CB 1.254 9 residues pruned to eliminate duplicates Z: 6 3.034 1.490 0.519 0.447 0.800 0.600 CB 0.791 Z: 10 6.857 1.907 0.302 0.564 0.778 0.444 O 1.112 10 residues pruned to eliminate duplicates Z: 7 3.493 1.548 0.104 0.384 0.833 0.333 CB 1.133 Z: 6 2.321 1.195 0.394 0.560 0.600 0.400 O 0.980 Z: 7 2.867 1.855 0.349 0.249 0.833 0.833 CB 0.749 7 residues pruned to eliminate duplicates Z: 9 6.477 1.635 0.675 0.532 0.625 0.500 N 1.297 Z: 6 2.733 1.183 0.141 0.457 1.000 0.600 CB 0.947 Z: 6 2.103 1.630 0.393 0.148 0.800 0.200 CB 0.798 Z: 14 3.429 1.617 0.123 0.056 0.769 0.231 CB 1.224 Z: 9 3.616 1.354 0.401 0.263 0.750 0.625 O 1.177 9 residues pruned to eliminate duplicates Z: 6 2.477 1.378 0.209 0.250 1.000 0.600 CB 0.887 Z: 7 3.981 2.109 0.201 0.443 0.833 0.500 CB 0.816 Z: 6 3.821 1.422 0.418 0.400 0.800 0.400 O 1.177 Z: 9 9.313 1.983 1.064 0.606 0.500 0.375 CB 1.455 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 9.338 1.816 0.329 0.757 1.000 0.500 CB 1.257 Z: 9 7.424 1.602 0.443 0.782 0.875 0.625 O 1.012 8 residues pruned to eliminate duplicates Z: 9 8.929 1.714 0.380 0.590 0.875 0.375 CB 1.399 8 residues pruned to eliminate duplicates Z: 6 6.827 1.557 0.489 0.657 1.000 0.400 N 1.138 Z: 6 3.625 1.558 0.546 0.629 0.600 0.600 O 0.993 6 residues pruned to eliminate duplicates Z: 10 4.937 1.656 0.312 0.524 0.667 0.444 CB 1.109 10 residues pruned to eliminate duplicates 6 1.799 1.406 0.162 0.256 0.800 0.400 CB 0.814 ? Z: 7 2.070 1.603 0.177 0.351 0.500 0.167 CB 1.052 Z: 6 3.077 1.485 0.380 0.350 0.800 0.200 O 0.987 Z: 11 22.642 2.070 0.905 0.822 0.900 0.800 CB 1.526 12 residues pruned to eliminate duplicates Z: 9 14.811 2.046 0.464 0.816 0.875 0.625 CB 1.518 9 residues pruned to eliminate duplicates Z: 11 9.639 1.792 0.383 0.501 0.900 0.300 CB 1.365 11 residues pruned to eliminate duplicates Z: 11 11.813 2.021 0.818 0.576 0.600 0.400 CB 1.575 11 residues pruned to eliminate duplicates Z: 12 15.224 1.991 0.688 0.731 0.909 0.455 CB 1.220 12 residues pruned to eliminate duplicates Z: 8 14.365 2.044 0.346 0.729 1.000 0.286 CB 1.606 8 residues pruned to eliminate duplicates Z: 10 9.454 1.966 0.560 0.530 0.778 0.333 CB 1.283 10 residues pruned to eliminate duplicates Z: 10 9.492 1.971 0.215 0.682 0.889 0.222 CB 1.257 10 residues pruned to eliminate duplicates Z: 7 7.783 1.668 0.524 0.637 0.833 0.500 N 1.319 4 residues pruned to eliminate duplicates Z: 11 9.768 1.950 0.607 0.644 0.700 0.600 CB 1.231 11 residues pruned to eliminate duplicates 6 1.998 1.671 -0.011 0.249 0.600 0.400 CB 1.203 ? Z: 6 3.212 1.610 0.216 0.366 0.800 0.200 CB 1.060 Z: 7 10.225 2.177 0.438 0.593 0.833 0.667 CB 1.464 Z: 6 10.019 2.275 0.591 0.676 0.600 0.400 CB 1.754 6 residues pruned to eliminate duplicates Z: 7 3.279 1.691 0.766 0.159 0.500 0.333 O 1.360 Z: 6 3.792 1.711 0.571 0.246 0.600 0.400 N 1.410 Z: 8 3.464 1.594 0.767 0.245 0.714 0.286 CB 0.873 13 residues pruned to eliminate duplicates Z: 6 2.396 2.029 0.573 0.100 0.400 0.200 CB 1.399 6 residues pruned to eliminate duplicates Z: 7 5.717 2.026 0.440 0.310 0.667 0.167 CB 1.482 6 residues pruned to eliminate duplicates Z: 11 11.050 2.034 0.236 0.559 0.900 0.400 CB 1.458 11 residues pruned to eliminate duplicates Z: 11 16.962 2.058 0.335 0.723 1.000 0.500 CB 1.597 19 residues pruned to eliminate duplicates Z: 8 14.941 2.224 0.197 0.698 1.000 0.571 CB 1.770 8 residues pruned to eliminate duplicates Z: 12 10.646 1.939 0.179 0.467 0.909 0.182 CB 1.596 12 residues pruned to eliminate duplicates Z: 9 13.156 2.174 0.361 0.595 0.875 0.625 CB 1.641 9 residues pruned to eliminate duplicates Z: 13 12.139 1.971 0.244 0.568 0.833 0.667 CB 1.605 13 residues pruned to eliminate duplicates Z: 12 9.321 2.060 0.192 0.511 0.909 0.545 CB 1.246 12 residues pruned to eliminate duplicates Z: 11 9.367 2.035 0.286 0.476 0.800 0.300 CB 1.450 11 residues pruned to eliminate duplicates Z: 9 16.062 2.129 0.662 0.629 0.875 0.375 CB 1.624 19 residues pruned to eliminate duplicates Z: 9 15.136 1.947 0.644 0.850 1.000 0.500 O 1.239 12 residues pruned to eliminate duplicates Z: 10 16.371 1.892 0.838 0.776 0.889 0.444 O 1.384 10 residues pruned to eliminate duplicates Z: 9 10.990 2.121 0.581 0.612 0.625 0.250 N 1.667 9 residues pruned to eliminate duplicates Z: 8 4.744 1.880 0.668 0.555 0.714 0.143 CB 0.759 Z: 10 15.861 1.968 0.739 0.860 0.889 0.556 CB 1.278 18 residues pruned to eliminate duplicates Z: 9 19.949 2.119 0.791 0.860 0.875 0.500 CB 1.562 9 residues pruned to eliminate duplicates 105 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 9 D: 7 E: 8 F: 7 G: 6 H: 6 I: 6 J: 14 K: 8 L: 11 M: 9 CC for partial structure against native data = 11.26 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.299, Contrast = 0.473, Connect. = 0.635 for dens.mod. cycle 1 = 0.299, Contrast = 0.552, Connect. = 0.653 for dens.mod. cycle 2 = 0.299, Contrast = 0.573, Connect. = 0.681 for dens.mod. cycle 3 = 0.299, Contrast = 0.569, Connect. = 0.691 for dens.mod. cycle 4 = 0.299, Contrast = 0.565, Connect. = 0.698 for dens.mod. cycle 5 = 0.299, Contrast = 0.563, Connect. = 0.703 for dens.mod. cycle 6 = 0.299, Contrast = 0.563, Connect. = 0.708 for dens.mod. cycle 7 = 0.299, Contrast = 0.564, Connect. = 0.712 for dens.mod. cycle 8 = 0.299, Contrast = 0.564, Connect. = 0.715 for dens.mod. cycle 9 = 0.299, Contrast = 0.564, Connect. = 0.717 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1107 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 273 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.688 1.957 0.235 0.401 0.600 0.400 N 1.605 B: 7 14.471 2.048 0.353 0.831 1.000 0.500 CB 1.601 C: 6 3.735 2.017 0.659 0.285 0.400 0.400 CB 1.589 D: 6 4.219 1.696 0.913 0.784 0.400 0.400 CB 1.132 E: 9 5.288 1.900 0.319 0.698 0.625 0.500 CB 0.996 F: 10 9.047 1.990 0.338 0.218 0.889 0.333 N 1.776 G: 10 10.782 2.045 0.057 0.660 0.889 0.444 N 1.613 H: 7 8.145 1.780 0.543 0.543 0.833 0.500 N 1.394 I: 11 22.266 2.063 0.548 0.891 1.000 0.800 CB 1.585 7 residues pruned to eliminate duplicates J: 6 7.408 2.202 0.190 0.320 0.800 0.600 N 1.926 K: 6 3.163 1.511 0.606 0.378 0.600 0.400 N 1.106 L: 8 4.929 1.746 0.116 0.396 0.857 0.429 CB 1.244 M: 6 5.780 1.525 0.590 0.746 0.800 0.800 CB 1.070 N: 8 7.056 2.016 0.780 0.662 0.429 0.429 N 1.492 O: 7 5.128 1.711 0.081 0.463 0.833 0.667 CB 1.410 P: 8 3.404 1.679 0.871 0.296 0.571 0.429 CB 0.900 Q: 6 2.678 1.673 0.187 0.286 0.600 0.400 CB 1.279 R: 10 7.963 1.773 0.457 0.761 0.889 0.556 CB 0.917 S: 8 3.584 1.722 0.219 0.346 0.714 0.286 CB 1.068 T: 9 4.218 1.763 0.415 0.354 0.625 0.375 N 1.120 U: 7 4.389 1.936 0.149 0.341 0.833 0.333 CB 1.149 4 residues pruned to eliminate duplicates V: 6 2.754 1.694 0.941 0.284 0.600 0.400 CB 0.796 W: 6 4.376 1.440 0.305 0.512 1.000 0.600 N 1.030 X: 7 3.417 1.762 0.034 0.299 0.667 0.667 O 1.438 Y: 9 5.937 1.831 0.446 0.273 0.625 0.375 CB 1.640 9 residues pruned to eliminate duplicates Z: 9 4.606 1.533 0.462 0.241 0.750 0.500 O 1.307 Z: 7 7.637 1.858 0.767 0.408 0.667 0.667 CB 1.570 Z: 10 5.097 1.591 0.416 0.361 0.667 0.333 N 1.314 Z: 8 6.029 1.600 0.510 0.413 0.714 0.286 CB 1.446 Z: 10 5.922 1.715 0.506 0.640 0.667 0.444 CB 1.006 10 residues pruned to eliminate duplicates Z: 6 5.327 1.870 0.384 0.387 0.800 0.400 O 1.297 Z: 10 7.540 1.935 0.336 0.370 0.667 0.667 CB 1.677 Z: 8 3.454 1.705 0.510 0.286 0.429 0.429 C 1.506 Z: 7 5.334 1.654 0.574 0.685 0.667 0.667 CB 1.059 Z: 6 2.706 1.841 0.124 0.299 0.600 0.400 CB 1.220 Z: 8 3.701 1.665 -0.148 0.524 0.857 0.286 CB 1.123 Z: 8 5.221 1.577 0.417 0.660 0.714 0.571 CB 1.066 Z: 6 4.904 1.654 0.178 0.473 1.000 0.400 CB 1.156 Z: 6 3.983 1.789 0.324 0.353 0.600 0.400 CB 1.470 Z: 6 2.385 1.361 0.101 0.422 0.800 0.400 O 0.965 Z: 8 10.983 1.483 1.108 0.720 0.857 0.571 O 1.270 7 residues pruned to eliminate duplicates Z: 7 10.780 1.658 1.101 0.511 0.833 0.500 CB 1.499 Z: 11 5.521 1.878 0.380 0.381 0.600 0.500 N 1.275 Z: 6 2.028 1.437 -0.024 0.302 0.800 0.600 CB 1.009 Z: 9 6.311 1.868 0.445 0.341 0.625 0.500 CB 1.574 Z: 9 4.136 1.718 0.502 0.219 0.625 0.250 O 1.262 Z: 11 3.842 1.716 0.841 0.150 0.500 0.200 N 1.183 Z: 6 4.613 1.879 0.404 0.655 0.800 0.600 CB 0.846 Z: 7 4.316 1.846 0.422 0.532 0.667 0.333 CB 0.976 Z: 7 6.174 1.862 0.575 0.336 0.667 0.333 CB 1.543 4 residues pruned to eliminate duplicates Z: 10 7.402 1.770 0.276 0.861 1.000 0.667 CB 0.803 Z: 11 2.333 1.474 0.551 0.141 0.600 0.300 CB 0.839 6 1.934 1.630 0.236 0.366 0.400 0.200 CB 1.240 ? Z: 7 4.857 1.412 0.789 0.619 0.833 0.333 CB 0.842 Z: 7 2.529 1.829 0.663 0.194 0.500 0.500 CB 0.979 7 1.266 1.448 0.191 0.083 0.500 0.333 CB 1.028 ? Z: 9 6.246 1.785 0.320 0.671 0.750 0.750 CB 1.067 Z: 6 5.771 1.672 0.394 0.423 0.800 0.600 O 1.499 Z: 7 2.632 1.228 0.853 0.218 0.833 0.500 C 0.789 8 1.827 1.383 0.049 0.352 0.714 0.571 CB 0.782 ? Z: 6 2.009 1.724 0.899 0.255 0.400 0.200 N 0.909 Z: 11 2.374 1.410 0.361 0.071 0.800 0.300 CB 0.856 Using tripeptides from previous cycle as seeds Z: 7 4.215 1.784 0.317 0.276 0.667 0.333 CB 1.416 Z: 6 4.069 1.273 0.585 0.576 0.800 0.400 O 1.048 Z: 8 2.324 1.251 0.233 0.402 0.571 0.286 CB 1.105 8 residues pruned to eliminate duplicates Z: 8 4.628 1.720 0.455 0.484 0.714 0.429 CB 0.994 7 residues pruned to eliminate duplicates Z: 6 5.480 1.692 0.347 0.766 1.000 0.400 CB 0.849 6 residues pruned to eliminate duplicates Z: 8 6.591 1.685 0.602 0.405 0.857 0.429 CB 1.190 8 residues pruned to eliminate duplicates Z: 7 2.895 1.616 0.249 0.776 1.000 0.667 CB 0.459 Z: 6 7.215 1.901 0.290 0.792 1.000 1.000 CB 1.018 6 residues pruned to eliminate duplicates Z: 12 14.943 2.031 0.448 0.806 0.909 0.636 CB 1.291 12 residues pruned to eliminate duplicates Z: 13 9.512 1.801 0.377 0.480 0.750 0.333 CB 1.507 13 residues pruned to eliminate duplicates Z: 8 6.347 2.126 0.421 0.520 0.714 0.286 CB 1.089 8 residues pruned to eliminate duplicates Z: 8 8.801 1.878 0.735 0.501 0.714 0.286 CB 1.428 8 residues pruned to eliminate duplicates Z: 9 6.185 2.062 0.327 0.536 0.875 0.625 CB 0.881 9 residues pruned to eliminate duplicates Z: 10 14.661 2.029 0.647 0.800 0.889 0.667 CB 1.266 10 residues pruned to eliminate duplicates Z: 11 9.275 1.998 0.492 0.642 0.700 0.300 N 1.231 11 residues pruned to eliminate duplicates Z: 10 8.000 1.973 0.616 0.711 0.556 0.444 N 1.244 10 residues pruned to eliminate duplicates Z: 11 11.080 1.970 0.346 0.686 0.900 0.500 CB 1.238 11 residues pruned to eliminate duplicates Z: 8 8.414 1.823 0.740 0.612 0.714 0.286 CB 1.262 Z: 9 10.069 1.973 0.163 0.756 1.000 0.625 CB 1.236 17 residues pruned to eliminate duplicates Z: 6 3.917 1.664 0.197 0.566 0.800 0.400 CB 1.031 Z: 14 10.422 1.713 0.257 0.724 0.923 0.692 CB 1.188 Z: 10 10.917 1.953 0.031 0.691 1.000 0.444 O 1.517 10 residues pruned to eliminate duplicates Z: 9 9.023 2.127 -0.002 0.521 0.875 0.250 CB 1.682 9 residues pruned to eliminate duplicates Z: 7 4.904 2.308 -0.129 0.491 0.500 0.167 O 2.011 7 residues pruned to eliminate duplicates Z: 8 6.600 2.160 0.103 0.404 0.857 0.143 CB 1.351 8 residues pruned to eliminate duplicates Z: 7 6.338 2.127 0.393 0.408 0.667 0.333 CB 1.442 7 residues pruned to eliminate duplicates Z: 7 7.674 2.112 0.264 0.430 0.833 0.500 CB 1.514 7 residues pruned to eliminate duplicates Z: 8 5.309 2.061 0.215 0.494 0.714 0.714 CB 1.129 8 residues pruned to eliminate duplicates Z: 9 6.946 2.088 0.107 0.577 0.750 0.750 CB 1.314 9 residues pruned to eliminate duplicates Z: 7 9.712 2.094 0.559 0.540 0.667 0.167 CB 1.752 Z: 9 12.279 1.853 1.001 0.670 0.750 0.375 O 1.335 Z: 12 12.713 1.699 0.491 0.815 1.000 0.545 CB 1.151 27 residues pruned to eliminate duplicates Z: 11 10.673 1.766 0.387 0.877 0.900 0.600 CB 1.112 11 residues pruned to eliminate duplicates Z: 6 6.849 1.889 0.274 0.438 1.000 0.000 CB 1.357 Z: 6 5.577 1.580 0.516 0.482 1.000 0.800 O 1.061 6 residues pruned to eliminate duplicates Z: 8 6.984 1.993 0.262 0.545 0.714 0.571 O 1.405 8 residues pruned to eliminate duplicates 96 residues left after pruning, divided into chains as follows: A: 7 B: 11 C: 10 D: 8 E: 6 F: 7 G: 6 H: 9 I: 8 J: 14 K: 10 CC for partial structure against native data = 10.79 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 1 used as input for final density modification = 0.299, Contrast = 0.486, Connect. = 0.643 for dens.mod. cycle 1 = 0.299, Contrast = 0.559, Connect. = 0.652 for dens.mod. cycle 2 = 0.299, Contrast = 0.580, Connect. = 0.682 for dens.mod. cycle 3 = 0.299, Contrast = 0.572, Connect. = 0.690 for dens.mod. cycle 4 = 0.299, Contrast = 0.568, Connect. = 0.697 for dens.mod. cycle 5 = 0.299, Contrast = 0.565, Connect. = 0.701 for dens.mod. cycle 6 = 0.299, Contrast = 0.563, Connect. = 0.706 for dens.mod. cycle 7 = 0.299, Contrast = 0.562, Connect. = 0.709 for dens.mod. cycle 8 = 0.299, Contrast = 0.561, Connect. = 0.712 for dens.mod. cycle 9 = 0.299, Contrast = 0.560, Connect. = 0.714 for dens.mod. cycle 10 Estimated mean FOM and mapCC as a function of resolution d inf - 6.64 - 5.21 - 4.54 - 4.11 - 3.81 - 3.58 - 3.39 - 3.24 - 3.11 - 3.00 0.670 0.621 0.653 0.659 0.631 0.587 0.503 0.424 0.390 0.358 0.841 0.786 0.828 0.846 0.815 0.765 0.672 0.585 0.542 0.474 N 1494 1501 1477 1502 1481 1497 1536 1503 1539 1358 Estimated mean FOM = 0.551 Pseudo-free CC = 59.10 % Best trace (cycle 1 with CC 27.07%) was saved as ./1vll-3.0-parrot-hancs/1vll-3.0-parrot-hancs.pdb ============================================================================== CPU times required in seconds ----------------------------- 0.1 - Setup, data input and phasing 7.4 - FFTs and peak-searches 23.3 - Sphere of influence 0.9 - Rest of density modification 0.0 - Alpha-helix search 1311.9 - Tripeptide search 4825.8 - Chain tracing 0.0 - NCS analysis 27.4 - B-value refinement for trace 0.4 - Rest of tracing 0.0 - Comparison with known structure ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE finished at 16:42:18 Total time: 6197.08 secs + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TimeTaking 103.9 Used memory is bytes: 46045440