++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:13:37 on 14 Sep 2019 + ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please cite: I. Uson & G.M. Sheldrick (2018), "An introduction to experimental phasing of macromolecules illustrated by SHELX; new autotracing features" Acta Cryst. D74, 106-116 (Open Access) if SHELXE proves useful. Command line parameters: ./1vll-3.0-parrot-mrncs/1vll-3.0-parrot-mrncs.phi -a -n -t20 Cell and symmetry only from ./1vll-3.0-parrot-mrncs/1vll-3.0-parrot-mrncs.ins Phases from ./1vll-3.0-parrot-mrncs/1vll-3.0-parrot-mrncs.phi Native data from ./1vll-3.0-parrot-mrncs/1vll-3.0-parrot-mrncs.hkl Listing output to ./1vll-3.0-parrot-mrncs/1vll-3.0-parrot-mrncs.lst Phases output to ./1vll-3.0-parrot-mrncs/1vll-3.0-parrot-mrncs.phs Poly-Ala trace output to ./1vll-3.0-parrot-mrncs/1vll-3.0-parrot-mrncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 21 Allowed origin shift code: 4 14888 Reflections read from file ./1vll-3.0-parrot-mrncs/1vll-3.0-parrot-mrncs.phi 14888 Reflections read from file ./1vll-3.0-parrot-mrncs/1vll-3.0-parrot-mrncs.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 = 0.463, Connect. = 0.697 for dens.mod. cycle 1 = 0.299, Contrast = 0.503, Connect. = 0.698 for dens.mod. cycle 2 = 0.299, Contrast = 0.580, Connect. = 0.716 for dens.mod. cycle 3 = 0.299, Contrast = 0.596, Connect. = 0.723 for dens.mod. cycle 4 = 0.299, Contrast = 0.606, Connect. = 0.726 for dens.mod. cycle 5 = 0.299, Contrast = 0.612, Connect. = 0.730 for dens.mod. cycle 6 = 0.299, Contrast = 0.615, Connect. = 0.731 for dens.mod. cycle 7 = 0.299, Contrast = 0.618, Connect. = 0.733 for dens.mod. cycle 8 = 0.299, Contrast = 0.619, Connect. = 0.735 for dens.mod. cycle 9 = 0.299, Contrast = 0.619, Connect. = 0.736 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 826 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 328 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 7.867 1.522 0.587 0.505 0.769 0.462 CB 1.169 B: 11 16.395 1.620 1.057 0.838 0.900 0.700 O 1.292 C: 10 6.163 1.707 0.501 0.583 0.667 0.222 N 1.111 D: 9 9.607 1.731 0.576 0.719 1.000 0.625 CB 1.020 E: 7 7.333 1.600 0.352 0.638 0.833 0.667 CB 1.460 F: 11 7.423 1.539 0.568 0.542 0.800 0.500 CB 1.167 G: 11 9.458 1.726 0.325 0.558 0.900 0.700 CB 1.373 H: 10 7.280 1.604 0.448 0.533 0.778 0.444 CB 1.300 I: 16 5.356 1.525 0.276 0.334 0.667 0.333 CB 1.278 J: 7 4.842 1.467 0.674 0.518 0.833 0.500 CB 0.949 K: 7 6.528 1.491 0.502 0.675 0.833 0.833 CB 1.216 7 residues pruned to eliminate duplicates L: 6 2.670 1.382 0.237 0.296 1.000 0.600 CB 0.877 M: 7 4.099 1.558 -0.258 0.697 0.833 0.833 CB 1.451 N: 7 6.751 1.595 0.459 0.727 0.833 0.833 N 1.159 7 residues pruned to eliminate duplicates O: 11 5.153 1.578 0.176 0.406 0.800 0.500 O 1.212 P: 6 4.976 1.579 -0.194 0.717 1.000 1.000 N 1.436 6 residues pruned to eliminate duplicates Q: 9 8.427 1.650 0.606 0.741 0.875 0.500 CB 1.036 R: 6 2.910 1.412 0.489 0.299 0.800 0.600 CB 0.969 S: 10 5.866 1.725 0.522 0.512 0.889 0.444 CB 0.828 10 residues pruned to eliminate duplicates T: 22 7.590 1.536 0.272 0.343 0.810 0.381 CB 1.242 U: 7 7.370 1.739 0.445 0.652 0.833 0.667 CB 1.248 8 residues pruned to eliminate duplicates V: 6 2.192 1.664 0.037 0.502 0.600 0.600 CB 0.945 3 residues pruned to eliminate duplicates W: 7 5.866 1.620 0.406 0.606 0.833 0.667 CB 1.140 X: 10 9.158 1.753 0.467 0.535 0.889 0.444 CB 1.290 10 residues pruned to eliminate duplicates Y: 7 2.637 1.330 0.064 0.492 0.833 0.333 N 0.921 Z: 18 4.591 1.532 0.309 0.226 0.588 0.412 CB 1.299 Z: 8 9.362 1.542 0.543 0.814 1.000 0.571 CB 1.132 Z: 14 7.799 1.678 0.524 0.410 0.692 0.308 CB 1.343 10 residues pruned to eliminate duplicates Z: 17 11.831 1.658 0.709 0.430 0.812 0.500 CB 1.380 Z: 6 3.989 1.353 0.114 0.530 1.000 0.800 C 1.149 Z: 7 4.684 1.538 0.178 0.615 0.833 0.667 O 1.136 Z: 12 3.338 1.418 0.453 0.329 0.455 0.273 CB 1.296 Z: 8 2.701 1.452 0.276 0.200 0.857 0.429 CB 0.919 Z: 12 4.361 1.454 0.631 0.428 0.545 0.364 N 1.095 Z: 7 5.468 1.647 0.227 0.442 0.833 0.667 N 1.408 Z: 6 6.775 1.662 1.195 0.489 0.600 0.600 O 1.400 6 residues pruned to eliminate duplicates Z: 6 3.484 1.568 0.002 0.592 0.800 0.400 N 1.135 Z: 8 3.543 1.480 0.451 0.356 0.714 0.286 N 1.020 8 residues pruned to eliminate duplicates Z: 9 8.505 1.660 0.536 0.671 0.875 0.750 CB 1.151 Z: 9 3.406 1.453 0.503 0.250 0.625 0.375 O 1.176 9 residues pruned to eliminate duplicates Z: 7 2.734 1.733 0.151 0.161 0.667 0.167 CB 1.270 Z: 12 6.825 1.361 0.526 0.715 0.818 0.636 O 0.996 Z: 9 8.492 1.625 0.423 0.698 0.875 0.750 O 1.239 9 residues pruned to eliminate duplicates Z: 12 3.959 1.613 -0.098 0.377 0.909 0.364 CB 1.030 Z: 6 4.763 1.612 0.555 0.290 0.800 0.400 N 1.344 Z: 7 2.907 1.353 0.470 0.374 0.667 0.333 CB 1.024 Z: 10 4.893 1.603 -0.113 0.538 0.889 0.556 CB 1.243 Z: 6 3.894 1.529 0.414 0.428 0.800 0.600 O 1.085 Z: 13 3.678 1.379 0.253 0.179 0.833 0.167 CB 1.086 Z: 10 6.509 1.572 0.335 0.364 0.889 0.222 O 1.346 Z: 7 3.961 1.677 -0.276 0.825 1.000 0.667 CB 1.004 Z: 7 2.656 1.538 0.176 0.293 0.667 0.500 CB 1.134 Z: 6 3.830 1.608 0.156 0.492 0.800 0.400 CB 1.160 Z: 14 10.087 1.570 0.636 0.809 0.923 0.615 CB 0.902 26 residues pruned to eliminate duplicates Z: 6 2.496 1.455 0.221 0.251 0.800 0.600 N 1.046 Z: 6 5.087 1.417 0.304 0.664 1.000 0.800 CB 1.058 Z: 12 6.307 1.471 0.704 0.269 0.818 0.455 CB 1.206 Z: 6 4.042 1.518 0.686 0.499 0.600 0.200 N 1.179 Z: 10 5.217 1.493 0.162 0.602 0.889 0.667 CB 1.023 7 residues pruned to eliminate duplicates Z: 7 3.308 1.374 0.578 0.511 0.833 0.333 CB 0.739 Z: 6 3.375 1.641 0.342 0.600 0.800 0.400 CB 0.779 Z: 13 4.477 1.257 0.867 0.677 0.667 0.500 CB 0.702 Z: 7 3.908 1.395 0.516 0.381 0.833 0.667 N 1.027 7 residues pruned to eliminate duplicates Z: 9 10.411 1.564 0.824 0.802 0.875 0.625 O 1.133 9 residues pruned to eliminate duplicates Z: 7 5.360 1.317 0.710 0.764 0.833 0.667 O 0.922 Z: 10 4.216 1.469 0.397 0.392 0.778 0.444 CB 0.987 Z: 16 4.337 1.608 0.230 0.369 0.667 0.400 CB 0.978 Z: 8 4.201 1.597 0.280 0.357 0.714 0.286 N 1.268 Z: 13 4.102 1.535 0.476 0.201 0.667 0.500 N 1.119 Z: 13 5.476 1.546 0.341 0.505 0.750 0.750 CB 1.011 13 residues pruned to eliminate duplicates Z: 8 4.942 1.565 0.463 0.391 0.714 0.571 N 1.282 Z: 13 7.047 1.575 0.437 0.318 0.833 0.417 CB 1.319 Z: 7 5.686 1.569 0.960 0.327 0.667 0.667 O 1.369 Z: 8 7.567 1.547 0.732 0.683 0.714 0.429 CB 1.263 8 residues pruned to eliminate duplicates Z: 9 4.173 1.613 0.139 0.370 0.750 0.250 CB 1.230 Z: 9 5.306 1.607 0.329 0.476 0.750 0.750 N 1.200 10 residues pruned to eliminate duplicates Z: 14 6.125 1.529 0.836 0.732 0.692 0.538 CB 0.709 14 residues pruned to eliminate duplicates Z: 13 6.302 1.636 0.268 0.524 0.833 0.583 CB 1.027 Z: 6 2.110 1.394 0.232 0.389 0.600 0.400 N 1.031 Z: 7 2.303 1.263 0.256 0.493 0.667 0.333 CB 0.895 Z: 7 3.067 1.549 0.311 0.157 0.833 0.333 CB 1.126 Z: 14 10.614 1.566 0.477 0.875 1.000 1.000 CB 0.925 14 residues pruned to eliminate duplicates Z: 15 6.527 1.566 0.483 0.239 0.786 0.214 N 1.294 11 residues pruned to eliminate duplicates Z: 6 7.823 1.689 0.465 0.763 1.000 0.400 CB 1.119 6 residues pruned to eliminate duplicates Z: 6 2.779 1.472 0.287 0.513 0.600 0.600 O 1.079 Z: 13 3.923 1.492 0.268 0.401 0.583 0.250 CB 1.138 Z: 11 9.312 1.624 0.710 0.780 0.800 0.600 CB 1.035 Z: 14 7.184 1.618 0.318 0.230 0.923 0.462 CB 1.387 Z: 7 2.775 1.541 0.317 0.369 0.667 0.500 CB 0.964 Z: 6 3.920 1.700 0.676 0.292 0.600 0.600 CB 1.295 Z: 6 2.253 1.161 0.380 0.614 0.800 0.600 N 0.706 Z: 6 3.237 1.396 0.698 0.347 0.600 0.400 N 1.201 Z: 22 8.239 1.605 0.360 0.520 0.810 0.524 CB 0.997 Z: 6 3.735 1.571 0.030 0.457 0.800 0.800 CB 1.348 Z: 6 3.652 1.527 0.688 0.351 0.600 0.400 CB 1.241 Z: 14 4.143 1.598 0.020 0.251 0.923 0.462 CB 1.017 14 residues pruned to eliminate duplicates Z: 9 5.864 1.561 0.232 0.478 0.875 0.500 O 1.259 Z: 9 5.428 1.532 0.493 0.663 0.750 0.625 O 0.962 Z: 7 3.013 1.458 0.215 0.525 0.667 0.500 O 1.016 Z: 7 2.465 1.365 0.420 0.375 0.667 0.333 CB 0.890 Z: 9 6.005 1.639 0.209 0.641 1.000 0.500 CB 0.939 9 residues pruned to eliminate duplicates Z: 9 4.585 1.664 0.239 0.383 0.750 0.625 CB 1.187 9 residues pruned to eliminate duplicates Z: 9 4.731 1.584 0.282 0.414 1.000 0.625 CB 0.901 Z: 19 9.661 1.564 0.529 0.670 0.833 0.500 O 0.977 15 residues pruned to eliminate duplicates Z: 7 5.299 1.676 0.493 0.559 0.833 0.500 CB 0.979 7 residues pruned to eliminate duplicates Z: 9 5.679 1.617 0.282 0.448 0.750 0.375 O 1.363 9 residues pruned to eliminate duplicates Z: 6 6.307 1.538 0.546 0.593 0.800 0.600 O 1.357 Z: 12 8.687 1.592 0.642 0.465 0.818 0.545 O 1.270 Z: 14 9.944 1.400 0.983 0.735 0.769 0.462 N 1.045 14 residues pruned to eliminate duplicates Z: 11 5.780 1.543 0.346 0.858 0.900 0.800 O 0.720 11 residues pruned to eliminate duplicates 7 0.991 1.292 0.065 0.083 0.500 0.167 CB 1.008 ? Z: 22 7.567 1.598 0.265 0.411 0.810 0.381 CB 1.108 21 residues pruned to eliminate duplicates Z: 6 6.102 1.564 0.414 0.570 1.000 0.800 CB 1.154 Z: 6 4.340 1.548 0.311 0.418 0.800 0.600 CB 1.303 Z: 9 2.811 1.495 0.194 0.293 0.875 0.250 CB 0.802 6 1.132 1.410 0.168 0.247 0.400 0.200 CB 1.029 ? Z: 7 4.466 1.409 0.362 0.449 0.833 0.500 CB 1.202 Z: 7 4.943 1.588 0.377 0.384 0.833 0.833 CB 1.253 Z: 19 4.879 1.523 0.382 0.197 0.722 0.389 CB 1.086 Z: 7 2.725 1.411 0.436 0.331 0.667 0.333 N 0.991 Z: 11 5.911 1.534 0.209 0.529 0.900 0.500 N 1.088 9 residues pruned to eliminate duplicates Z: 11 3.222 1.443 0.104 0.339 0.600 0.300 CB 1.271 Z: 7 4.115 1.441 0.135 0.498 0.833 0.833 CB 1.236 Z: 6 5.821 1.616 0.515 0.666 0.800 0.400 CB 1.140 Z: 18 10.114 1.593 0.586 0.513 0.941 0.588 CB 1.018 22 residues pruned to eliminate duplicates 7 1.959 1.514 0.438 0.274 0.667 0.167 N 0.712 ? Z: 7 4.047 1.459 0.139 0.796 1.000 0.500 CB 0.767 Z: 7 4.771 1.514 0.307 0.457 0.833 0.500 CB 1.234 Z: 6 4.104 1.636 0.275 0.445 0.800 0.600 CB 1.163 6 residues pruned to eliminate duplicates Z: 7 3.277 1.664 -0.065 0.459 0.833 0.333 O 1.076 7 residues pruned to eliminate duplicates 304 residues left after pruning, divided into chains as follows: A: 10 B: 11 C: 11 D: 9 E: 11 F: 11 G: 17 H: 9 I: 6 J: 7 K: 13 L: 10 M: 13 N: 6 O: 7 P: 12 Q: 12 R: 6 S: 8 T: 11 U: 6 V: 8 W: 7 X: 18 Y: 6 Z: 23 Z: 7 Z: 8 Z: 9 Z: 12 CC for partial structure against native data = 29.25 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.299, Contrast = 0.477, Connect. = 0.671 for dens.mod. cycle 1 = 0.299, Contrast = 0.548, Connect. = 0.696 for dens.mod. cycle 2 = 0.299, Contrast = 0.628, Connect. = 0.727 for dens.mod. cycle 3 = 0.299, Contrast = 0.635, Connect. = 0.731 for dens.mod. cycle 4 = 0.299, Contrast = 0.639, Connect. = 0.733 for dens.mod. cycle 5 = 0.299, Contrast = 0.640, Connect. = 0.734 for dens.mod. cycle 6 = 0.299, Contrast = 0.641, Connect. = 0.736 for dens.mod. cycle 7 = 0.299, Contrast = 0.641, Connect. = 0.737 for dens.mod. cycle 8 = 0.299, Contrast = 0.641, Connect. = 0.739 for dens.mod. cycle 9 = 0.299, Contrast = 0.641, Connect. = 0.739 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 936 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: 8 4.155 1.747 0.126 0.404 0.714 0.571 CB 1.237 B: 7 4.952 1.711 0.403 0.514 0.667 0.500 CB 1.245 7 residues pruned to eliminate duplicates C: 6 3.423 1.600 -0.025 0.646 0.800 0.600 CB 1.070 D: 10 5.802 1.693 0.446 0.591 0.667 0.333 CB 1.086 E: 8 5.281 1.409 0.478 0.676 1.000 0.429 CB 0.815 F: 12 8.072 1.776 0.446 0.505 0.727 0.455 CB 1.296 G: 10 4.191 1.767 0.146 0.350 0.778 0.667 CB 1.044 H: 12 6.766 1.536 0.263 0.467 0.818 0.545 N 1.329 I: 17 7.708 1.769 0.072 0.343 0.812 0.625 CB 1.483 J: 8 3.218 1.544 0.101 0.205 0.857 0.429 O 1.184 K: 7 3.649 1.732 0.527 0.462 0.833 0.500 CB 0.703 L: 10 9.152 1.781 0.744 0.441 0.778 0.556 CB 1.343 11 residues pruned to eliminate duplicates M: 6 4.480 1.576 0.541 0.282 0.800 0.400 CB 1.319 N: 7 8.023 1.733 0.474 0.696 1.000 0.667 CB 1.072 O: 6 5.863 1.693 0.300 0.574 1.000 0.600 CB 1.109 P: 8 6.803 1.552 0.545 0.732 1.000 0.571 CB 0.871 Q: 9 5.872 1.770 0.032 0.592 0.875 0.750 CB 1.189 R: 6 9.020 1.653 0.483 0.861 0.800 0.400 CB 1.512 S: 13 4.109 1.693 0.032 0.248 0.750 0.500 CB 1.210 11 residues pruned to eliminate duplicates T: 8 4.737 1.702 0.056 0.324 1.000 0.571 CB 1.209 U: 8 4.816 1.685 0.484 0.477 0.714 0.571 CB 1.044 8 residues pruned to eliminate duplicates V: 7 2.223 1.517 0.355 0.248 0.500 0.333 CB 1.180 W: 10 7.838 1.738 0.399 0.585 0.889 0.333 CB 1.115 X: 6 8.341 1.585 0.852 0.738 0.800 0.200 N 1.284 Y: 6 4.302 1.625 0.875 0.275 0.600 0.600 CB 1.358 Z: 8 3.418 1.487 0.181 0.311 0.857 0.429 CB 1.058 Z: 7 4.103 1.634 -0.177 0.453 1.000 0.667 CB 1.307 Z: 8 3.178 1.425 0.309 0.348 0.714 0.429 CB 1.062 Z: 7 7.698 1.692 0.316 0.520 1.000 0.167 CB 1.384 Z: 11 6.791 1.741 0.423 0.740 0.700 0.500 CB 0.998 5 residues pruned to eliminate duplicates Z: 6 4.380 1.669 0.445 0.747 1.000 0.800 CB 0.651 6 residues pruned to eliminate duplicates Z: 9 6.932 1.669 0.414 0.489 0.875 0.250 CB 1.199 Z: 8 2.540 1.235 0.804 0.156 0.714 0.143 CB 0.920 Z: 8 3.867 1.698 -0.129 0.384 0.857 0.571 CB 1.305 Z: 14 10.385 1.607 0.518 0.762 0.923 0.846 CB 1.014 Z: 8 5.731 1.514 0.766 0.457 0.714 0.429 CB 1.185 Z: 6 3.112 1.553 0.421 0.419 0.600 0.400 CB 1.143 Z: 10 5.417 1.611 0.139 0.530 0.889 0.556 CB 1.074 Z: 15 12.341 1.782 0.419 0.487 0.857 0.429 CB 1.542 17 residues pruned to eliminate duplicates 7 1.848 1.562 0.117 0.321 0.500 0.333 O 1.053 ? Z: 7 5.605 1.696 0.129 0.803 0.833 0.833 CB 1.100 Z: 6 5.476 1.672 0.386 0.475 0.800 0.400 O 1.355 Z: 9 4.969 1.578 0.323 0.431 0.875 0.625 CB 1.033 Z: 6 3.724 1.363 0.485 0.498 0.800 0.200 CB 1.030 Z: 6 5.138 1.783 0.589 0.405 0.800 0.200 CB 1.120 5 residues pruned to eliminate duplicates Z: 6 9.685 1.787 0.322 0.824 1.000 0.800 CB 1.385 Z: 9 5.567 1.525 0.491 0.643 0.875 0.500 CB 0.866 Z: 6 2.858 1.409 0.588 0.369 0.600 0.400 CB 1.095 Z: 11 9.015 1.821 0.613 0.799 0.700 0.500 CB 1.067 10 residues pruned to eliminate duplicates Z: 11 6.188 1.552 0.348 0.853 0.900 0.800 O 0.768 Z: 12 2.937 1.511 0.144 0.180 0.727 0.273 CB 1.036 Z: 6 7.492 1.792 0.249 0.522 1.000 0.800 CB 1.464 Z: 8 2.439 1.715 0.389 0.329 0.571 0.571 CB 0.817 Z: 8 9.903 1.761 0.395 0.599 1.000 0.571 CB 1.387 9 residues pruned to eliminate duplicates Z: 9 3.478 1.650 -0.147 0.348 0.875 0.500 CB 1.177 Z: 7 2.460 1.540 0.216 0.403 0.667 0.500 CB 0.891 5 residues pruned to eliminate duplicates Z: 7 3.456 1.708 -0.261 0.447 0.833 0.833 N 1.417 Z: 9 7.577 1.508 0.451 0.857 0.875 0.750 O 1.031 8 residues pruned to eliminate duplicates Z: 8 4.102 1.393 0.318 0.348 0.857 0.143 CB 1.162 Z: 9 3.834 1.551 0.402 0.346 0.750 0.250 CB 0.982 Z: 10 4.614 1.719 0.086 0.273 0.778 0.556 O 1.370 Z: 10 6.660 1.470 0.431 0.426 0.889 0.556 N 1.282 Z: 6 4.896 1.654 0.095 0.476 1.000 0.400 CB 1.239 Z: 8 4.675 1.601 0.045 0.415 0.857 0.571 N 1.347 Z: 12 7.218 1.591 0.354 0.818 0.909 0.727 CB 0.843 12 residues pruned to eliminate duplicates Z: 6 6.515 1.734 0.065 0.858 1.000 0.600 CB 1.162 Z: 9 3.488 1.466 0.640 0.225 0.750 0.500 CB 0.943 Z: 13 7.629 1.611 0.542 0.758 1.000 0.750 CB 0.705 13 residues pruned to eliminate duplicates Z: 6 4.270 1.538 0.506 0.308 0.800 0.400 N 1.275 Z: 6 2.974 1.212 0.474 0.479 0.800 0.600 O 0.951 Z: 9 5.323 1.507 0.557 0.441 0.750 0.375 CB 1.137 Z: 10 4.764 1.806 0.149 0.570 0.667 0.556 N 1.073 Z: 7 4.734 1.269 0.646 0.745 1.000 0.667 CB 0.743 Z: 8 4.123 1.697 0.014 0.347 0.714 0.571 N 1.498 Z: 6 4.262 1.598 0.063 0.620 0.800 0.800 CB 1.252 Z: 6 3.639 1.794 0.003 0.544 0.600 0.400 N 1.443 Z: 9 3.125 1.457 0.694 0.224 0.625 0.375 N 0.990 9 residues pruned to eliminate duplicates Z: 8 3.663 1.512 -0.068 0.421 0.857 0.571 O 1.245 8 residues pruned to eliminate duplicates Z: 14 8.500 1.630 0.319 0.462 0.846 0.385 CB 1.346 Z: 12 3.437 1.609 -0.195 0.277 0.909 0.455 CB 1.133 17 residues pruned to eliminate duplicates Z: 6 2.455 1.567 0.109 0.268 0.600 0.400 O 1.371 Z: 15 8.269 1.636 0.431 0.564 0.714 0.500 CB 1.242 Z: 13 9.150 1.567 0.610 0.652 0.917 0.417 O 0.992 9 residues pruned to eliminate duplicates Z: 10 4.599 1.740 0.137 0.344 0.778 0.556 CB 1.181 Z: 7 2.658 1.378 0.194 0.362 0.667 0.333 N 1.147 Z: 6 2.799 1.342 0.727 0.362 0.800 0.200 CB 0.783 Z: 11 5.171 1.569 0.415 0.396 0.800 0.400 CB 1.027 Z: 9 2.258 1.512 0.099 0.156 0.750 0.375 CB 0.977 7 1.286 1.326 0.188 0.284 0.833 0.333 CB 0.510 ? 8 1.957 1.510 -0.007 0.341 0.857 0.571 CB 0.685 ? Z: 9 7.296 1.636 0.462 0.560 0.875 0.750 O 1.164 Z: 6 2.628 1.248 0.269 0.653 0.800 0.800 CB 0.804 Z: 8 4.065 1.416 0.655 0.333 0.714 0.571 CB 1.102 6 residues pruned to eliminate duplicates Z: 6 7.044 1.343 0.739 0.802 1.000 1.000 CB 1.036 Z: 8 2.662 1.432 0.452 0.216 0.571 0.286 O 1.183 Z: 11 5.038 1.870 -0.014 0.184 0.900 0.300 CB 1.404 11 residues pruned to eliminate duplicates Z: 7 4.676 1.586 1.014 0.396 0.667 0.333 N 1.001 Z: 9 8.464 1.769 0.496 0.716 0.875 0.500 CB 1.063 9 residues pruned to eliminate duplicates Z: 9 4.390 1.584 0.388 0.434 0.750 0.625 CB 1.008 Z: 6 4.249 1.589 0.699 0.276 0.600 0.400 N 1.513 Z: 9 2.560 1.463 0.158 0.291 0.625 0.250 CB 1.081 Z: 6 7.644 1.684 0.827 0.430 1.000 0.400 CB 1.195 6 residues pruned to eliminate duplicates Z: 8 3.615 1.441 0.374 0.690 0.857 0.571 CB 0.676 Using tripeptides from previous cycle as seeds Z: 6 4.628 1.421 0.395 0.368 1.000 0.800 N 1.203 Z: 8 9.339 1.663 0.862 0.826 1.000 0.714 CB 0.860 9 residues pruned to eliminate duplicates Z: 12 8.622 1.676 0.884 0.613 0.818 0.455 CB 0.905 11 residues pruned to eliminate duplicates Z: 9 6.077 1.628 0.854 0.696 0.875 0.500 CB 0.680 9 residues pruned to eliminate duplicates Z: 8 8.587 1.701 0.646 0.747 0.857 0.429 CB 1.084 8 residues pruned to eliminate duplicates Z: 12 7.639 1.695 0.565 0.595 0.727 0.455 CB 1.090 12 residues pruned to eliminate duplicates Z: 12 7.601 1.686 0.614 0.497 0.727 0.182 CB 1.161 12 residues pruned to eliminate duplicates Z: 9 7.136 1.684 0.431 0.644 0.750 0.250 CB 1.221 9 residues pruned to eliminate duplicates Z: 11 8.061 1.690 0.571 0.495 0.700 0.300 CB 1.379 11 residues pruned to eliminate duplicates Z: 7 3.458 1.638 0.741 0.196 0.833 0.167 CB 0.854 Z: 6 2.598 1.393 0.595 0.270 0.600 0.200 CB 1.132 Z: 9 2.932 1.354 0.648 0.338 0.500 0.250 CB 1.108 13 residues pruned to eliminate duplicates Z: 7 3.795 1.246 0.790 0.607 0.667 0.167 CB 0.941 7 residues pruned to eliminate duplicates Z: 19 6.651 1.494 0.445 0.349 0.722 0.389 CB 1.184 12 residues pruned to eliminate duplicates Z: 6 2.563 1.507 0.070 0.327 0.800 0.400 CB 1.075 6 residues pruned to eliminate duplicates Z: 7 7.629 1.779 0.663 0.498 0.833 0.500 CB 1.266 6 residues pruned to eliminate duplicates Z: 6 7.027 1.401 1.393 0.487 0.800 0.800 O 1.187 Z: 11 4.477 1.271 0.706 0.331 0.800 0.400 N 0.983 Z: 7 7.286 1.669 0.659 0.466 0.833 0.333 O 1.335 7 residues pruned to eliminate duplicates Z: 6 4.810 1.637 0.165 0.481 1.000 0.600 O 1.149 6 residues pruned to eliminate duplicates Z: 8 5.249 1.742 0.391 0.439 0.714 0.286 CB 1.220 8 residues pruned to eliminate duplicates Z: 10 4.813 1.621 0.315 0.506 0.667 0.556 CB 1.122 10 residues pruned to eliminate duplicates Z: 8 5.132 1.719 0.299 0.375 0.714 0.000 N 1.389 Z: 6 3.807 1.534 0.441 0.455 0.800 0.800 N 1.008 6 residues pruned to eliminate duplicates Z: 7 10.909 1.841 0.397 0.652 1.000 0.667 CB 1.503 7 residues pruned to eliminate duplicates Z: 6 8.189 1.679 0.505 0.445 1.000 0.800 CA 1.534 6 residues pruned to eliminate duplicates Z: 6 8.656 1.830 0.465 0.500 1.000 0.600 CB 1.445 6 residues pruned to eliminate duplicates Z: 9 5.897 1.781 0.276 0.551 0.625 0.375 CB 1.396 9 residues pruned to eliminate duplicates Z: 11 8.507 1.692 0.561 0.398 0.800 0.300 N 1.418 11 residues pruned to eliminate duplicates Z: 10 8.670 1.726 0.293 0.600 0.889 0.556 CB 1.324 10 residues pruned to eliminate duplicates Z: 8 2.633 1.648 -0.151 0.239 0.714 0.286 CB 1.347 8 residues pruned to eliminate duplicates Z: 6 3.031 1.564 0.486 0.100 0.800 0.000 N 1.214 Z: 7 4.669 1.588 0.450 0.266 0.833 0.500 O 1.297 7 residues pruned to eliminate duplicates Z: 10 7.700 1.914 0.228 0.468 0.778 0.444 CB 1.450 10 residues pruned to eliminate duplicates Z: 15 8.275 1.786 0.124 0.319 0.857 0.500 CB 1.568 20 residues pruned to eliminate duplicates Z: 7 3.558 1.451 0.656 0.249 0.667 0.500 N 1.210 7 residues pruned to eliminate duplicates Z: 16 8.240 1.830 0.387 0.288 0.667 0.267 CB 1.595 16 residues pruned to eliminate duplicates Z: 11 11.823 1.897 0.303 0.497 1.000 0.700 CB 1.517 11 residues pruned to eliminate duplicates Z: 8 8.630 1.856 0.444 0.477 0.857 0.571 CB 1.453 6 residues pruned to eliminate duplicates Z: 8 4.049 1.569 0.780 0.342 0.571 0.429 CB 1.140 8 residues pruned to eliminate duplicates 6 1.904 1.525 0.445 0.299 0.600 0.600 N 0.806 ? Z: 6 3.757 1.486 1.279 0.308 1.000 0.400 CB 0.614 Z: 12 4.631 1.592 0.710 0.528 0.545 0.273 CB 0.914 Z: 12 7.539 1.447 0.573 0.834 1.000 0.727 CB 0.749 7 residues pruned to eliminate duplicates Z: 8 4.361 1.420 0.692 0.380 0.714 0.571 N 1.091 8 residues pruned to eliminate duplicates Z: 7 4.694 1.528 0.565 0.534 0.667 0.333 N 1.163 Z: 6 3.097 1.384 0.180 0.432 1.000 0.400 N 0.910 Z: 7 3.225 1.272 0.450 0.325 0.833 0.167 CB 1.038 Z: 7 5.845 1.443 0.481 0.569 1.000 0.833 CB 1.044 7 residues pruned to eliminate duplicates Z: 7 3.808 1.535 0.559 0.258 0.667 0.333 N 1.285 5 residues pruned to eliminate duplicates Z: 11 10.343 1.782 0.516 0.836 0.900 0.800 CB 1.007 12 residues pruned to eliminate duplicates Z: 13 13.657 1.784 0.756 0.770 0.917 0.667 CB 1.080 11 residues pruned to eliminate duplicates Z: 12 9.796 1.763 0.452 0.838 0.818 0.545 CB 1.054 12 residues pruned to eliminate duplicates Z: 12 11.381 1.797 0.342 0.683 1.000 0.727 CB 1.204 12 residues pruned to eliminate duplicates Z: 8 7.196 1.913 0.285 0.528 0.857 0.571 CB 1.256 8 residues pruned to eliminate duplicates Z: 11 9.655 1.809 0.468 0.653 0.900 0.800 CB 1.107 11 residues pruned to eliminate duplicates Z: 9 4.616 1.805 0.488 0.513 0.500 0.250 CB 1.200 9 residues pruned to eliminate duplicates Z: 9 6.966 1.788 0.576 0.601 0.875 0.250 CB 0.907 9 residues pruned to eliminate duplicates Z: 13 11.162 1.779 0.495 0.722 0.917 0.750 CB 1.082 13 residues pruned to eliminate duplicates Z: 13 11.363 1.723 0.482 0.824 1.000 0.833 CB 0.970 13 residues pruned to eliminate duplicates Z: 12 11.594 1.834 0.500 0.751 0.909 0.636 CB 1.117 12 residues pruned to eliminate duplicates Z: 7 2.516 1.560 0.440 0.306 0.500 0.333 CB 1.135 Z: 6 2.944 1.417 0.421 0.301 0.800 0.200 O 1.019 7 residues pruned to eliminate duplicates Z: 6 5.855 1.621 0.531 0.569 0.800 0.400 CB 1.235 7 residues pruned to eliminate duplicates Z: 10 9.720 1.626 0.601 0.768 0.778 0.556 N 1.262 10 residues pruned to eliminate duplicates Z: 12 8.194 1.668 0.478 0.615 0.727 0.455 N 1.237 12 residues pruned to eliminate duplicates Z: 9 5.725 1.470 0.461 0.597 0.750 0.500 O 1.146 9 residues pruned to eliminate duplicates Z: 9 12.406 1.627 0.726 0.720 1.000 0.750 N 1.280 18 residues pruned to eliminate duplicates Z: 11 9.014 1.612 0.481 0.680 0.800 0.600 O 1.265 11 residues pruned to eliminate duplicates Z: 11 10.142 1.677 0.317 0.799 0.900 0.700 O 1.242 11 residues pruned to eliminate duplicates Z: 22 10.063 1.595 0.504 0.528 0.667 0.429 N 1.337 22 residues pruned to eliminate duplicates Z: 7 4.820 1.606 0.150 0.528 0.833 0.500 CB 1.244 7 residues pruned to eliminate duplicates Z: 12 13.534 1.712 0.475 0.815 0.909 0.636 O 1.352 13 residues pruned to eliminate duplicates Z: 12 11.240 1.623 0.385 0.832 0.818 0.455 CB 1.382 12 residues pruned to eliminate duplicates Z: 14 7.352 1.765 0.459 0.471 0.769 0.462 CB 1.061 14 residues pruned to eliminate duplicates Z: 17 7.283 1.622 0.584 0.493 0.750 0.375 CB 0.951 17 residues pruned to eliminate duplicates Z: 9 4.201 1.659 0.088 0.374 0.750 0.375 O 1.256 10 residues pruned to eliminate duplicates Z: 7 7.665 1.749 0.313 0.814 1.000 0.833 CB 1.037 15 residues pruned to eliminate duplicates Z: 6 5.955 1.688 0.799 0.730 0.800 0.400 CB 0.892 6 residues pruned to eliminate duplicates Z: 6 3.651 1.653 0.460 0.481 0.800 0.400 CB 0.862 6 residues pruned to eliminate duplicates Z: 10 6.967 1.630 0.835 0.494 0.778 0.444 CB 1.004 9 residues pruned to eliminate duplicates Z: 7 6.633 1.660 1.028 0.807 1.000 0.833 CB 0.615 8 residues pruned to eliminate duplicates Z: 14 9.147 1.538 0.579 0.777 0.846 0.615 CB 0.966 14 residues pruned to eliminate duplicates Z: 11 7.132 1.687 0.598 0.549 0.800 0.300 CB 0.997 9 residues pruned to eliminate duplicates Z: 10 3.476 1.483 0.176 0.590 0.778 0.444 CB 0.783 10 residues pruned to eliminate duplicates Z: 11 7.744 1.685 0.320 0.433 0.900 0.600 CB 1.311 11 residues pruned to eliminate duplicates Z: 13 8.486 1.721 0.420 0.584 0.750 0.333 N 1.233 13 residues pruned to eliminate duplicates Z: 11 7.246 1.640 0.263 0.763 0.800 0.400 CB 1.094 11 residues pruned to eliminate duplicates Z: 9 6.742 1.642 0.403 0.534 0.875 0.750 CB 1.143 9 residues pruned to eliminate duplicates Z: 9 4.829 1.558 0.153 0.621 0.750 0.750 CB 1.131 8 residues pruned to eliminate duplicates Z: 11 10.549 1.622 0.330 0.906 1.000 0.800 CB 1.100 12 residues pruned to eliminate duplicates Z: 6 2.264 1.570 -0.048 0.356 0.800 0.400 CB 0.990 Z: 7 4.488 1.720 0.807 0.403 0.667 0.500 CB 0.979 5 residues pruned to eliminate duplicates Z: 6 3.481 1.603 0.736 0.320 1.000 0.400 CB 0.682 6 residues pruned to eliminate duplicates Z: 7 4.158 1.447 0.276 0.385 0.833 0.667 N 1.247 7 residues pruned to eliminate duplicates Z: 7 4.518 1.762 0.624 0.122 0.833 0.333 N 1.243 Z: 7 6.487 1.656 0.205 0.854 1.000 0.667 CB 0.980 6 residues pruned to eliminate duplicates Z: 8 8.705 1.715 0.235 0.791 1.000 0.857 O 1.202 11 residues pruned to eliminate duplicates Z: 8 4.994 1.563 0.435 0.640 0.857 0.571 O 0.861 8 residues pruned to eliminate duplicates Z: 17 10.270 1.623 0.437 0.532 0.938 0.562 CB 1.138 9 residues pruned to eliminate duplicates Z: 9 8.980 1.696 0.257 0.768 1.000 0.625 O 1.174 10 residues pruned to eliminate duplicates Z: 18 9.558 1.599 0.271 0.791 0.882 0.647 CB 1.002 18 residues pruned to eliminate duplicates Z: 13 10.159 1.697 0.564 0.615 0.833 0.500 N 1.189 34 residues pruned to eliminate duplicates Z: 14 9.670 1.592 0.604 0.834 0.923 0.692 CB 0.853 13 residues pruned to eliminate duplicates Z: 7 3.730 1.648 0.365 0.785 0.667 0.500 CB 0.790 Z: 11 11.172 1.653 0.638 0.813 0.900 0.600 CB 1.104 18 residues pruned to eliminate duplicates Z: 15 5.639 1.618 0.400 0.527 0.643 0.500 CB 1.008 Z: 11 6.364 1.593 0.601 0.688 0.800 0.400 CB 0.830 26 residues pruned to eliminate duplicates Z: 10 3.921 1.484 0.817 0.400 0.667 0.222 CB 0.808 Z: 6 3.438 1.402 0.550 0.396 0.800 0.600 CB 0.987 Z: 6 4.094 1.572 0.359 0.446 0.800 0.400 CB 1.133 4 residues pruned to eliminate duplicates Z: 8 5.699 1.743 0.023 0.594 1.000 0.714 CB 1.104 8 residues pruned to eliminate duplicates Z: 22 8.426 1.674 0.182 0.381 0.810 0.333 CB 1.302 16 residues pruned to eliminate duplicates Z: 7 5.298 1.508 0.383 0.698 0.833 0.667 CB 1.039 7 residues pruned to eliminate duplicates Z: 11 4.875 1.691 0.081 0.414 0.800 0.300 CB 1.153 11 residues pruned to eliminate duplicates Z: 9 4.561 1.692 0.190 0.269 0.750 0.500 CB 1.388 9 residues pruned to eliminate duplicates Z: 6 3.917 1.627 0.077 0.290 1.000 0.400 CB 1.265 6 residues pruned to eliminate duplicates Z: 11 3.945 1.598 0.252 0.207 0.800 0.400 CB 1.102 11 residues pruned to eliminate duplicates 6 1.663 1.470 0.128 0.157 0.600 0.400 N 1.138 ? Z: 7 6.829 1.700 0.084 0.594 1.000 0.500 O 1.383 7 residues pruned to eliminate duplicates Z: 10 4.007 1.370 0.730 0.233 0.667 0.222 N 1.154 3 residues pruned to eliminate duplicates Z: 6 7.036 1.575 0.754 0.450 1.000 0.800 N 1.199 6 residues pruned to eliminate duplicates Z: 9 4.120 1.815 0.490 0.221 0.500 0.375 CB 1.494 9 residues pruned to eliminate duplicates Z: 14 9.665 1.785 0.403 0.375 0.846 0.385 CB 1.446 13 residues pruned to eliminate duplicates Z: 6 2.012 1.437 0.127 0.455 0.600 0.000 O 0.969 Z: 7 3.912 1.417 0.261 0.228 1.000 0.167 CB 1.228 241 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 6 D: 6 E: 6 F: 8 G: 13 H: 18 I: 11 J: 9 K: 18 L: 17 M: 6 N: 15 O: 12 P: 9 Q: 15 R: 16 S: 24 T: 14 CC for partial structure against native data = 23.87 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.299, Contrast = 0.494, Connect. = 0.668 for dens.mod. cycle 1 = 0.299, Contrast = 0.568, Connect. = 0.693 for dens.mod. cycle 2 = 0.299, Contrast = 0.638, Connect. = 0.722 for dens.mod. cycle 3 = 0.299, Contrast = 0.643, Connect. = 0.727 for dens.mod. cycle 4 = 0.299, Contrast = 0.645, Connect. = 0.729 for dens.mod. cycle 5 = 0.299, Contrast = 0.645, Connect. = 0.732 for dens.mod. cycle 6 = 0.299, Contrast = 0.645, Connect. = 0.734 for dens.mod. cycle 7 = 0.299, Contrast = 0.644, Connect. = 0.735 for dens.mod. cycle 8 = 0.299, Contrast = 0.644, Connect. = 0.736 for dens.mod. cycle 9 = 0.299, Contrast = 0.642, Connect. = 0.736 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 970 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 322 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 5.625 1.744 0.021 0.606 0.750 0.625 CB 1.347 B: 8 11.762 2.022 0.411 0.661 0.857 0.714 CB 1.565 C: 6 6.160 1.808 0.440 0.448 1.000 0.800 CB 1.116 D: 9 9.702 1.869 0.249 0.646 1.000 0.500 CB 1.282 E: 10 5.932 1.772 0.391 0.288 0.778 0.444 CB 1.309 F: 9 6.871 1.839 0.607 0.594 0.750 0.375 CB 1.001 9 residues pruned to eliminate duplicates G: 6 13.685 1.998 0.312 0.870 1.000 1.000 N 1.704 7 residues pruned to eliminate duplicates H: 6 7.583 1.866 0.210 0.864 1.000 1.000 CB 1.101 I: 12 9.974 1.912 0.361 0.439 0.727 0.636 O 1.693 J: 9 4.010 1.476 0.498 0.500 0.625 0.375 N 1.026 K: 13 9.165 1.768 0.202 0.438 1.000 0.583 CB 1.327 L: 6 2.139 1.752 -0.352 0.328 0.800 0.600 CB 1.272 M: 6 5.189 1.772 0.848 0.712 0.600 0.600 CB 0.975 6 residues pruned to eliminate duplicates N: 8 4.052 1.417 0.181 0.353 0.857 0.429 CB 1.252 O: 9 6.145 1.859 0.279 0.324 0.750 0.625 N 1.480 9 residues pruned to eliminate duplicates P: 7 2.054 1.749 0.454 0.234 0.333 0.333 CB 1.348 Q: 8 5.361 1.747 -0.068 0.603 1.000 0.857 CB 1.128 8 residues pruned to eliminate duplicates R: 13 5.936 1.695 -0.030 0.444 0.833 0.417 CB 1.325 13 residues pruned to eliminate duplicates S: 6 5.509 1.498 0.469 0.820 0.800 0.400 CB 1.060 T: 8 4.856 1.581 -0.030 0.817 1.000 0.571 O 0.909 U: 8 4.144 1.690 0.393 0.345 0.714 0.429 CB 1.102 V: 11 3.470 1.649 0.448 0.289 0.500 0.400 CB 1.165 W: 8 5.947 1.684 0.448 0.437 0.714 0.429 N 1.377 X: 13 7.791 1.766 0.299 0.368 0.750 0.417 CB 1.506 24 residues pruned to eliminate duplicates Y: 9 2.887 1.560 0.198 0.180 0.625 0.500 CB 1.287 Z: 12 8.163 1.618 0.248 0.795 0.818 0.636 CB 1.151 Z: 9 10.252 1.832 0.502 0.790 0.750 0.750 CB 1.361 Z: 7 8.145 1.727 0.232 0.829 1.000 0.833 CB 1.176 8 residues pruned to eliminate duplicates Z: 6 7.176 1.659 0.520 0.312 1.000 0.600 O 1.567 Z: 7 12.796 1.933 0.436 0.669 1.000 0.833 N 1.610 7 residues pruned to eliminate duplicates Z: 6 2.793 1.419 0.564 0.276 0.800 0.600 CB 0.907 Z: 9 5.769 1.641 0.721 0.343 0.625 0.375 CB 1.372 Z: 10 9.374 1.780 0.429 0.655 0.778 0.333 CB 1.367 Z: 8 5.692 1.607 0.240 0.557 0.857 0.714 CB 1.192 8 residues pruned to eliminate duplicates Z: 8 5.768 1.752 0.370 0.491 0.714 0.714 CB 1.284 Z: 13 8.642 1.834 0.042 0.518 0.917 0.583 CB 1.399 6 residues pruned to eliminate duplicates Z: 14 6.767 1.840 0.473 0.237 0.692 0.538 CB 1.358 14 residues pruned to eliminate duplicates Z: 7 2.774 1.683 -0.010 0.382 0.667 0.500 CB 1.155 Z: 8 5.966 1.729 0.126 0.407 0.857 0.714 O 1.489 Z: 6 3.473 1.491 0.682 0.356 0.600 0.600 CB 1.206 Z: 7 5.004 1.656 0.244 0.574 0.667 0.500 CB 1.385 5 residues pruned to eliminate duplicates Z: 6 2.731 1.260 0.808 0.224 0.800 0.200 CB 0.926 Z: 9 5.486 1.685 0.649 0.356 0.625 0.375 CB 1.304 9 residues pruned to eliminate duplicates Z: 11 10.101 1.581 0.513 0.865 0.900 0.700 CB 1.087 10 residues pruned to eliminate duplicates Z: 6 2.463 1.673 0.258 0.266 0.600 0.400 CB 1.138 Z: 6 4.798 1.685 0.400 0.691 0.800 0.600 CB 0.954 Z: 11 3.625 1.611 0.152 0.250 0.700 0.500 CB 1.177 Z: 9 5.967 1.785 0.584 0.292 0.750 0.375 CB 1.256 Z: 9 6.482 1.574 0.649 0.580 0.750 0.375 CB 1.090 Z: 6 6.704 1.672 0.097 0.798 1.000 0.800 N 1.260 Z: 7 3.500 1.773 0.076 0.482 0.667 0.333 CB 1.145 Z: 7 4.439 1.722 0.243 0.374 0.833 0.500 CB 1.163 7 1.945 1.441 0.614 0.133 0.500 0.333 O 1.078 ? Z: 9 2.870 1.508 0.114 0.190 0.750 0.375 O 1.167 Z: 6 7.679 1.743 0.415 0.677 1.000 0.800 CB 1.183 Z: 8 3.465 1.532 0.488 0.513 0.571 0.286 N 0.993 Z: 10 4.552 1.332 0.787 0.276 0.778 0.444 CB 1.056 Z: 11 6.640 1.780 0.691 0.357 0.700 0.400 CB 1.162 Z: 7 3.778 1.412 0.268 0.443 0.833 0.167 O 1.096 Z: 9 5.891 1.658 0.701 0.423 0.625 0.375 CB 1.280 9 residues pruned to eliminate duplicates Z: 9 4.527 1.676 0.369 0.268 0.750 0.500 CB 1.211 Z: 6 6.321 1.717 0.590 0.528 0.800 0.400 C 1.259 Z: 7 6.281 1.659 0.363 0.475 0.833 0.500 CB 1.396 7 residues pruned to eliminate duplicates Z: 6 2.290 1.520 -0.070 0.422 0.600 0.600 CB 1.309 Z: 10 3.420 1.614 0.299 0.217 0.667 0.111 CB 1.138 Z: 9 5.405 1.449 0.453 0.540 0.875 0.625 CB 0.998 Z: 9 4.152 1.671 0.313 0.293 0.750 0.375 CB 1.124 Z: 7 4.810 1.736 0.379 0.592 0.833 0.333 CB 0.901 7 residues pruned to eliminate duplicates Z: 7 4.604 1.652 0.660 0.390 0.667 0.333 CB 1.155 Z: 10 11.476 1.854 0.370 0.616 1.000 0.444 N 1.350 18 residues pruned to eliminate duplicates Z: 6 4.865 1.220 1.026 0.651 0.800 0.600 CB 0.956 Z: 8 4.690 1.595 0.326 0.742 0.714 0.429 CB 0.945 Z: 14 6.471 1.648 0.330 0.289 0.769 0.462 CB 1.349 14 residues pruned to eliminate duplicates Z: 9 3.887 1.680 0.042 0.499 0.625 0.375 CB 1.257 9 residues pruned to eliminate duplicates 6 1.820 1.458 0.070 0.233 0.600 0.400 CB 1.186 ? Z: 6 6.783 1.692 0.639 0.397 1.000 0.400 N 1.220 Z: 6 2.475 1.785 0.033 0.367 0.600 0.400 CB 1.153 6 residues pruned to eliminate duplicates Z: 8 2.804 1.603 0.281 0.388 0.571 0.571 CB 1.017 Z: 12 7.157 1.736 0.502 0.541 0.818 0.455 CB 0.972 6 residues pruned to eliminate duplicates Z: 7 7.213 1.694 0.032 0.842 1.000 0.833 CB 1.254 7 residues pruned to eliminate duplicates Z: 8 3.289 1.570 0.291 0.208 0.714 0.429 CB 1.214 Z: 6 2.573 1.538 0.232 0.394 0.600 0.400 CB 1.132 Z: 9 2.107 1.274 0.394 0.187 0.625 0.375 N 0.976 Z: 6 2.184 1.512 -0.028 0.467 0.600 0.600 CB 1.145 Z: 10 8.131 1.660 0.292 0.576 0.889 0.667 CB 1.321 10 residues pruned to eliminate duplicates Z: 6 2.915 1.544 0.444 0.284 0.800 0.400 CB 0.932 Z: 10 3.089 1.600 0.339 0.410 0.778 0.556 CB 0.680 Z: 11 5.213 1.705 0.240 0.549 0.800 0.400 CB 0.929 Z: 9 7.897 1.707 0.442 0.806 1.000 0.625 CB 0.869 Z: 8 2.910 1.589 0.477 0.325 0.571 0.286 N 0.994 8 residues pruned to eliminate duplicates Z: 6 2.792 1.362 0.327 0.450 0.800 0.600 CB 0.909 8 1.847 1.621 -0.077 0.246 0.571 0.429 CB 1.096 ? Z: 10 9.227 1.658 0.547 0.631 0.778 0.667 CB 1.363 Z: 7 2.990 1.404 0.396 0.402 0.667 0.333 O 1.035 Z: 7 3.195 1.238 0.368 0.496 0.833 0.167 N 0.927 Z: 7 5.132 1.711 0.560 0.278 0.667 0.333 C 1.512 Z: 12 8.560 1.611 0.300 0.836 1.000 0.909 CB 0.923 12 residues pruned to eliminate duplicates Z: 6 2.785 1.693 -0.340 0.467 1.000 0.800 CB 1.152 6 residues pruned to eliminate duplicates Z: 11 3.805 1.572 0.480 0.325 0.500 0.500 N 1.254 Z: 7 4.681 1.579 -0.032 0.848 1.000 0.833 O 0.928 7 residues pruned to eliminate duplicates 6 1.732 1.333 0.021 0.335 0.800 0.400 CB 0.851 ? Z: 11 6.089 1.640 0.079 0.459 0.800 0.500 CB 1.419 11 residues pruned to eliminate duplicates Z: 7 4.389 1.435 0.879 0.601 0.833 0.500 CB 0.724 7 1.587 1.327 0.147 0.233 0.667 0.500 CB 0.871 ? Z: 8 4.368 1.475 0.413 0.354 0.714 0.571 CB 1.298 Z: 7 3.107 1.285 0.538 0.450 0.667 0.167 CB 1.013 Z: 6 5.839 1.574 0.212 0.833 1.000 1.000 CB 1.028 Z: 6 5.243 1.742 0.420 0.585 0.800 0.400 N 1.093 Z: 6 6.041 1.528 0.723 0.806 0.800 0.600 CB 0.982 Z: 16 7.811 1.455 0.565 0.698 0.867 0.400 CB 0.853 Z: 7 4.164 1.469 0.384 0.302 1.000 0.500 CB 1.042 Z: 12 5.453 1.352 0.104 0.567 1.000 0.727 N 1.033 9 residues pruned to eliminate duplicates Z: 10 5.396 1.567 0.309 0.419 0.778 0.667 O 1.226 10 residues pruned to eliminate duplicates Z: 8 4.836 1.326 0.134 0.726 1.000 0.429 N 0.992 7 1.663 1.476 0.063 0.274 0.667 0.500 CB 0.838 ? Z: 12 6.867 1.625 0.305 0.749 0.727 0.727 CB 1.075 11 residues pruned to eliminate duplicates Z: 7 3.214 1.592 0.597 0.265 0.500 0.333 N 1.350 Z: 7 5.531 1.524 0.000 0.732 1.000 0.833 CB 1.203 Z: 7 3.904 1.429 0.416 0.553 0.667 0.333 CB 1.121 Z: 7 2.661 1.331 0.416 0.292 0.667 0.333 CB 1.092 Z: 11 8.915 1.671 0.700 0.867 0.900 0.800 CB 0.807 9 residues pruned to eliminate duplicates Z: 7 3.238 1.473 0.470 0.248 0.833 0.500 CB 0.979 Z: 8 5.558 1.586 0.248 0.456 0.857 0.143 CB 1.295 Z: 7 3.823 1.342 0.088 0.651 0.833 0.667 N 1.115 Z: 8 2.344 1.476 0.033 0.328 0.857 0.571 CB 0.819 Z: 9 6.191 1.683 0.366 0.398 0.875 0.750 CB 1.212 8 residues pruned to eliminate duplicates Z: 9 5.962 1.701 0.472 0.675 0.875 0.750 CB 0.819 Z: 8 2.352 1.414 0.025 0.258 0.857 0.571 CB 0.944 8 residues pruned to eliminate duplicates Z: 7 2.019 1.634 0.432 0.298 0.667 0.167 CB 0.662 Using tripeptides from previous cycle as seeds Z: 7 4.389 1.811 0.121 0.579 1.000 0.500 CB 0.818 7 residues pruned to eliminate duplicates Z: 10 6.139 1.694 0.508 0.454 0.889 0.444 CB 0.945 10 residues pruned to eliminate duplicates Z: 8 5.033 1.906 0.382 0.522 0.714 0.714 CB 0.990 8 residues pruned to eliminate duplicates Z: 9 3.394 1.827 0.215 0.559 0.750 0.500 CB 0.680 9 residues pruned to eliminate duplicates Z: 10 5.347 1.771 0.171 0.437 0.889 0.222 CB 1.032 10 residues pruned to eliminate duplicates Z: 10 5.762 1.777 0.260 0.499 0.778 0.333 CB 1.104 10 residues pruned to eliminate duplicates Z: 9 7.960 1.835 0.773 0.500 0.750 0.375 CB 1.153 11 residues pruned to eliminate duplicates Z: 6 7.904 1.689 0.481 0.465 1.000 0.800 CB 1.464 8 residues pruned to eliminate duplicates Z: 8 5.125 1.366 0.339 0.692 0.857 0.714 N 1.036 Z: 6 5.034 1.506 0.306 0.707 0.800 0.800 CB 1.184 6 residues pruned to eliminate duplicates Z: 6 4.717 1.526 0.525 0.583 0.800 0.200 N 1.046 6 residues pruned to eliminate duplicates Z: 7 6.495 1.558 0.658 0.744 0.833 0.333 O 0.989 6 residues pruned to eliminate duplicates Z: 6 5.689 1.510 0.609 0.792 0.800 0.800 O 1.014 6 residues pruned to eliminate duplicates Z: 8 6.625 1.542 0.826 0.583 0.857 0.571 CB 0.959 7 residues pruned to eliminate duplicates Z: 7 6.508 1.571 0.832 0.796 1.000 0.500 CB 0.712 7 residues pruned to eliminate duplicates Z: 6 4.947 1.691 0.810 0.765 1.000 0.600 CB 0.571 6 residues pruned to eliminate duplicates Z: 6 3.979 1.822 0.787 0.315 0.800 0.200 CB 0.838 Z: 9 6.727 1.682 0.613 0.689 0.875 0.500 CB 0.843 15 residues pruned to eliminate duplicates Z: 7 6.854 1.775 1.004 0.666 1.000 0.833 CB 0.675 6 residues pruned to eliminate duplicates Z: 10 8.615 1.743 0.643 0.735 0.889 0.333 CB 0.913 10 residues pruned to eliminate duplicates Z: 14 8.468 1.636 0.335 0.470 0.846 0.462 CB 1.310 12 residues pruned to eliminate duplicates Z: 12 8.744 1.820 0.349 0.803 0.909 0.636 CB 0.906 13 residues pruned to eliminate duplicates Z: 12 10.605 1.807 0.530 0.839 1.000 0.636 CB 0.864 13 residues pruned to eliminate duplicates Z: 11 13.513 1.688 0.579 0.835 1.000 0.600 CB 1.201 12 residues pruned to eliminate duplicates Z: 11 12.481 1.728 1.223 0.733 0.800 0.300 CB 1.041 11 residues pruned to eliminate duplicates Z: 9 12.968 1.734 0.902 0.797 0.875 0.625 CB 1.224 9 residues pruned to eliminate duplicates Z: 6 3.861 1.574 0.885 0.243 0.800 0.400 CB 0.980 Z: 7 5.124 1.430 0.635 0.399 0.833 0.500 N 1.195 13 residues pruned to eliminate duplicates Z: 6 6.065 1.531 0.564 0.608 1.000 0.600 N 1.022 7 residues pruned to eliminate duplicates 7 1.703 1.393 0.058 0.250 0.667 0.333 CB 0.943 ? Z: 9 5.406 1.532 0.433 0.743 0.625 0.125 CB 1.120 Z: 9 3.263 1.263 0.362 0.521 0.625 0.125 CB 1.051 9 residues pruned to eliminate duplicates Z: 8 5.076 1.447 0.945 0.396 0.857 0.429 CB 0.888 Z: 6 5.584 1.515 0.731 0.427 1.000 0.600 O 1.027 Z: 6 2.350 1.353 0.613 0.497 0.600 0.600 CB 0.805 6 residues pruned to eliminate duplicates Z: 8 4.994 1.481 0.462 0.348 0.857 0.571 O 1.199 6 residues pruned to eliminate duplicates Z: 7 2.824 1.521 0.082 0.252 0.833 0.333 CB 1.117 Z: 8 3.671 1.404 0.751 0.466 0.571 0.286 CB 1.023 7 residues pruned to eliminate duplicates Z: 8 5.507 1.378 0.789 0.543 0.857 0.714 O 0.944 8 residues pruned to eliminate duplicates Z: 11 7.654 1.900 0.570 0.381 0.600 0.300 CB 1.535 11 residues pruned to eliminate duplicates Z: 11 8.373 1.767 0.440 0.426 0.800 0.500 CB 1.404 18 residues pruned to eliminate duplicates Z: 7 3.059 1.477 0.187 0.392 0.667 0.333 CB 1.197 Z: 7 2.809 1.646 0.114 0.262 0.667 0.500 N 1.231 4 residues pruned to eliminate duplicates Z: 6 4.204 1.647 0.723 0.292 0.800 0.400 CB 1.046 6 residues pruned to eliminate duplicates Z: 20 7.928 1.749 0.236 0.298 0.737 0.474 CB 1.432 17 residues pruned to eliminate duplicates Z: 6 3.554 1.360 0.576 0.276 1.000 0.400 O 0.955 6 residues pruned to eliminate duplicates Z: 11 8.274 1.941 0.263 0.450 0.700 0.300 CB 1.604 11 residues pruned to eliminate duplicates Z: 14 8.204 1.883 0.346 0.242 0.769 0.308 CB 1.572 14 residues pruned to eliminate duplicates Z: 8 6.698 1.960 0.075 0.366 0.857 0.429 CB 1.619 8 residues pruned to eliminate duplicates Z: 15 6.889 1.588 0.596 0.423 0.714 0.429 CB 1.101 Z: 9 6.525 1.732 0.025 0.794 1.000 0.875 CB 1.004 9 residues pruned to eliminate duplicates Z: 9 8.135 1.746 0.327 0.709 0.875 0.500 CB 1.173 9 residues pruned to eliminate duplicates Z: 16 9.548 1.723 0.589 0.478 0.800 0.667 CB 1.151 15 residues pruned to eliminate duplicates Z: 12 12.048 1.835 0.469 0.828 0.909 0.636 CB 1.116 16 residues pruned to eliminate duplicates Z: 14 10.615 1.782 0.534 0.887 0.846 0.769 CB 0.918 12 residues pruned to eliminate duplicates Z: 12 9.077 1.678 0.443 0.693 0.909 0.455 CB 1.042 12 residues pruned to eliminate duplicates Z: 11 6.420 1.812 0.160 0.512 0.700 0.400 CB 1.364 11 residues pruned to eliminate duplicates Z: 8 5.895 1.803 0.502 0.414 0.857 0.286 CB 1.050 7 residues pruned to eliminate duplicates Z: 7 7.841 1.801 0.633 0.737 1.000 0.667 CB 0.880 7 residues pruned to eliminate duplicates Z: 7 8.691 1.826 0.517 0.556 1.000 0.333 CB 1.214 7 residues pruned to eliminate duplicates Z: 7 2.080 1.972 0.617 0.484 0.167 0.167 CB 1.624 Z: 7 4.822 1.428 0.651 0.393 0.833 0.167 N 1.122 7 residues pruned to eliminate duplicates Z: 11 6.127 1.226 0.305 0.724 1.000 0.600 O 0.990 Z: 14 13.097 1.768 0.568 0.714 0.923 0.769 CB 1.169 15 residues pruned to eliminate duplicates Z: 8 6.795 1.612 0.417 0.673 0.857 0.143 O 1.118 8 residues pruned to eliminate duplicates Z: 12 7.305 1.704 0.409 0.316 0.909 0.455 CB 1.236 12 residues pruned to eliminate duplicates Z: 13 7.788 1.654 0.588 0.366 0.833 0.417 CB 1.186 13 residues pruned to eliminate duplicates Z: 11 9.415 1.660 0.845 0.572 0.700 0.200 CB 1.295 Z: 12 14.111 1.803 0.460 0.747 0.909 0.545 CB 1.426 23 residues pruned to eliminate duplicates Z: 10 8.876 1.771 0.636 0.484 0.778 0.333 N 1.334 Z: 10 9.989 1.725 0.518 0.737 0.778 0.667 CB 1.322 20 residues pruned to eliminate duplicates Z: 12 9.993 1.862 0.402 0.627 0.727 0.455 CB 1.408 12 residues pruned to eliminate duplicates Z: 10 13.103 1.889 0.285 0.800 0.889 0.667 O 1.557 10 residues pruned to eliminate duplicates Z: 12 13.314 1.875 0.453 0.650 0.818 0.545 CB 1.566 12 residues pruned to eliminate duplicates Z: 13 12.450 1.740 0.320 0.813 0.833 0.500 CB 1.430 12 residues pruned to eliminate duplicates Z: 11 9.207 1.690 0.235 0.767 0.900 0.600 CB 1.223 11 residues pruned to eliminate duplicates Z: 11 6.119 1.568 0.510 0.346 0.900 0.400 N 1.073 Z: 11 7.195 1.543 0.599 0.800 0.900 0.800 O 0.787 20 residues pruned to eliminate duplicates Z: 10 5.272 1.513 0.516 0.797 0.778 0.444 O 0.759 10 residues pruned to eliminate duplicates Z: 14 8.759 1.557 0.713 0.586 0.692 0.462 N 1.211 15 residues pruned to eliminate duplicates Z: 11 8.285 1.605 0.423 0.631 0.900 0.400 O 1.127 11 residues pruned to eliminate duplicates Z: 15 10.950 1.575 0.506 0.593 0.857 0.500 CB 1.317 15 residues pruned to eliminate duplicates Z: 13 4.859 1.586 0.090 0.413 0.667 0.167 CB 1.333 13 residues pruned to eliminate duplicates Z: 8 4.187 1.622 0.044 0.613 0.714 0.143 CB 1.174 8 residues pruned to eliminate duplicates Z: 10 5.963 1.550 0.444 0.514 0.889 0.444 CB 0.985 10 residues pruned to eliminate duplicates Z: 8 3.075 1.516 0.189 0.687 0.857 0.429 CB 0.633 8 residues pruned to eliminate duplicates Z: 8 5.592 1.824 0.568 0.645 0.714 0.571 CB 0.903 6 residues pruned to eliminate duplicates Z: 10 7.079 1.638 0.671 0.655 0.667 0.556 CB 1.120 7 residues pruned to eliminate duplicates Z: 7 6.824 1.773 0.857 0.805 0.667 0.500 CB 0.973 8 residues pruned to eliminate duplicates Z: 6 6.901 1.738 0.554 0.836 1.000 0.800 CB 0.855 6 residues pruned to eliminate duplicates Z: 10 6.492 1.648 0.313 0.636 0.889 0.444 CB 0.991 9 residues pruned to eliminate duplicates Z: 10 7.726 1.642 0.624 0.579 0.889 0.556 CB 1.007 10 residues pruned to eliminate duplicates Z: 9 6.877 1.691 0.224 0.722 1.000 0.750 CB 0.961 9 residues pruned to eliminate duplicates Z: 9 7.756 1.658 0.461 0.492 0.875 0.500 N 1.303 8 residues pruned to eliminate duplicates Z: 8 7.263 1.729 0.285 0.698 0.857 0.429 CB 1.203 8 residues pruned to eliminate duplicates Z: 8 3.610 1.616 0.236 0.622 0.571 0.429 N 1.066 8 residues pruned to eliminate duplicates Z: 7 6.806 1.711 0.312 0.639 1.000 0.833 N 1.086 7 residues pruned to eliminate duplicates Z: 17 5.126 1.496 0.235 0.317 0.812 0.312 CB 1.045 15 residues pruned to eliminate duplicates Z: 11 7.220 1.709 0.364 0.690 0.800 0.600 CB 1.029 11 residues pruned to eliminate duplicates Z: 6 2.596 1.652 -0.107 0.450 0.800 0.600 CB 1.036 6 residues pruned to eliminate duplicates 6 1.863 1.523 0.213 0.617 0.600 0.600 CB 0.673 ? Z: 6 3.298 1.531 0.481 0.420 0.800 0.800 CB 0.883 Z: 10 6.751 1.643 0.397 0.751 0.889 0.556 CB 0.881 2 residues pruned to eliminate duplicates Z: 10 13.158 1.722 0.737 0.797 1.000 0.444 CB 1.131 9 residues pruned to eliminate duplicates Z: 10 8.411 1.671 0.662 0.827 0.778 0.556 CB 0.978 10 residues pruned to eliminate duplicates Z: 13 12.198 1.799 0.484 0.704 0.833 0.583 N 1.316 27 residues pruned to eliminate duplicates Z: 11 11.490 1.676 0.557 0.754 0.900 0.700 O 1.234 11 residues pruned to eliminate duplicates Z: 10 8.999 1.834 0.329 0.591 0.889 0.556 CB 1.269 10 residues pruned to eliminate duplicates Z: 9 13.349 1.940 0.657 0.566 0.875 0.500 CB 1.574 9 residues pruned to eliminate duplicates Z: 9 11.504 1.944 0.486 0.620 0.875 0.500 CB 1.437 9 residues pruned to eliminate duplicates Z: 9 9.915 1.922 0.472 0.615 0.750 0.625 CB 1.483 9 residues pruned to eliminate duplicates Z: 12 9.232 1.776 0.266 0.482 0.909 0.455 N 1.386 12 residues pruned to eliminate duplicates Z: 13 6.850 1.694 0.617 0.382 0.750 0.333 N 1.091 13 residues pruned to eliminate duplicates Z: 10 6.445 1.831 0.232 0.373 0.778 0.222 N 1.402 10 residues pruned to eliminate duplicates Z: 6 3.816 1.768 0.281 0.100 0.800 0.000 N 1.569 Z: 6 2.261 1.721 0.347 0.338 0.600 0.200 CB 0.867 4 residues pruned to eliminate duplicates Z: 8 5.321 1.735 -0.042 0.655 0.857 0.571 CB 1.222 8 residues pruned to eliminate duplicates Z: 13 8.800 1.771 0.213 0.413 1.000 0.417 CB 1.296 26 residues pruned to eliminate duplicates Z: 6 4.139 1.634 0.348 0.501 0.800 0.600 CB 1.049 6 residues pruned to eliminate duplicates Z: 7 2.632 1.716 0.213 0.320 0.667 0.333 CB 0.945 7 residues pruned to eliminate duplicates Z: 11 3.939 1.731 0.238 0.298 0.700 0.300 CB 1.041 11 residues pruned to eliminate duplicates Z: 9 5.901 1.755 0.215 0.349 0.875 0.500 CB 1.318 9 residues pruned to eliminate duplicates Z: 13 8.033 1.752 0.173 0.378 0.917 0.333 CB 1.402 13 residues pruned to eliminate duplicates Z: 7 5.503 1.794 0.385 0.432 0.667 0.333 CB 1.455 7 residues pruned to eliminate duplicates Z: 12 6.734 1.630 0.205 0.401 0.909 0.364 CB 1.262 12 residues pruned to eliminate duplicates Z: 7 4.369 1.825 0.224 0.208 0.833 0.333 CB 1.353 7 residues pruned to eliminate duplicates Z: 9 6.823 1.792 0.126 0.511 0.875 0.500 CB 1.351 9 residues pruned to eliminate duplicates Z: 7 5.006 1.859 0.132 0.402 0.833 0.333 CB 1.292 7 residues pruned to eliminate duplicates Z: 6 2.600 1.578 0.382 0.350 0.600 0.600 CB 1.046 221 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 9 D: 7 E: 6 F: 7 G: 10 H: 7 I: 11 J: 8 K: 8 L: 15 M: 15 N: 8 O: 16 P: 18 Q: 16 R: 21 S: 24 CC for partial structure against native data = 20.79 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.299, Contrast = 0.487, Connect. = 0.661 for dens.mod. cycle 1 = 0.299, Contrast = 0.558, Connect. = 0.677 for dens.mod. cycle 2 = 0.299, Contrast = 0.623, Connect. = 0.712 for dens.mod. cycle 3 = 0.299, Contrast = 0.626, Connect. = 0.717 for dens.mod. cycle 4 = 0.299, Contrast = 0.627, Connect. = 0.721 for dens.mod. cycle 5 = 0.299, Contrast = 0.629, Connect. = 0.724 for dens.mod. cycle 6 = 0.299, Contrast = 0.629, Connect. = 0.727 for dens.mod. cycle 7 = 0.299, Contrast = 0.628, Connect. = 0.729 for dens.mod. cycle 8 = 0.299, Contrast = 0.627, Connect. = 0.731 for dens.mod. cycle 9 = 0.299, Contrast = 0.625, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 995 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 318 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 9.389 2.043 0.438 0.502 0.833 0.167 CB 1.563 B: 7 8.858 1.998 -0.025 0.663 1.000 0.667 N 1.596 C: 8 8.343 1.847 0.680 0.511 0.714 0.571 N 1.407 D: 6 4.222 1.810 0.029 0.478 0.800 0.800 CB 1.295 E: 7 5.771 1.921 0.005 0.615 1.000 0.333 CB 1.094 6 residues pruned to eliminate duplicates F: 11 10.784 1.733 0.871 0.668 0.900 0.600 CB 1.000 G: 6 2.445 1.851 -0.002 0.100 0.800 0.200 CB 1.233 H: 8 8.349 1.813 0.209 0.586 0.857 0.571 CB 1.546 I: 9 9.580 1.850 0.336 0.486 0.875 0.500 O 1.588 J: 6 6.459 1.943 0.103 0.567 0.800 0.600 N 1.579 6 residues pruned to eliminate duplicates K: 6 2.538 1.504 0.060 0.308 0.800 0.400 N 1.101 L: 9 2.814 1.438 0.175 0.350 0.625 0.375 CB 1.108 M: 12 13.006 1.732 0.947 0.768 0.909 0.818 CB 1.009 12 residues pruned to eliminate duplicates N: 11 5.078 1.772 0.295 0.179 0.700 0.300 CB 1.472 O: 13 6.833 1.825 0.279 0.393 0.667 0.167 CB 1.421 P: 6 5.918 1.567 0.457 0.700 0.800 0.600 CB 1.207 Q: 7 2.756 1.775 0.564 0.235 0.667 0.667 CB 0.827 R: 10 4.681 1.766 0.298 0.246 0.667 0.222 CB 1.369 S: 7 3.310 1.553 0.307 0.247 0.667 0.500 O 1.337 T: 9 7.679 1.709 0.409 0.715 0.750 0.500 O 1.237 U: 7 7.365 1.599 0.576 0.470 0.833 0.500 CB 1.476 V: 8 6.012 1.790 0.152 0.517 0.857 0.429 CB 1.263 W: 6 4.885 1.694 0.450 0.417 0.800 0.600 CB 1.213 X: 8 5.637 1.713 0.568 0.371 0.714 0.571 O 1.275 Y: 7 8.098 1.953 -0.005 0.619 1.000 0.500 O 1.520 4 residues pruned to eliminate duplicates Z: 8 5.258 1.512 0.483 0.379 0.857 0.571 CB 1.177 8 residues pruned to eliminate duplicates Z: 8 4.615 1.448 0.420 0.460 0.714 0.429 N 1.237 Z: 9 3.055 1.761 0.178 0.317 0.500 0.375 CB 1.276 Z: 7 8.472 1.828 0.377 0.657 0.833 0.833 N 1.425 6 residues pruned to eliminate duplicates Z: 9 5.783 1.730 0.273 0.445 0.750 0.500 CB 1.310 9 residues pruned to eliminate duplicates Z: 9 2.658 1.715 0.076 0.248 0.750 0.500 CB 0.907 Z: 16 8.447 1.788 0.241 0.375 0.800 0.467 CB 1.405 Z: 11 4.287 1.582 0.355 0.310 0.700 0.500 CB 1.115 Z: 7 4.579 1.598 0.086 0.591 0.833 0.500 N 1.185 Z: 6 5.077 1.621 0.682 0.572 1.000 0.400 CB 0.777 Z: 7 5.091 1.816 0.208 0.683 0.833 0.500 CB 0.962 Z: 6 2.706 1.385 0.228 0.265 0.800 0.600 C 1.162 Z: 6 4.747 1.818 0.839 0.100 0.800 0.200 N 1.323 6 residues pruned to eliminate duplicates Z: 8 5.518 1.465 0.407 0.711 0.857 0.714 CB 0.975 Z: 6 2.818 1.643 0.182 0.286 0.600 0.400 CB 1.377 Z: 7 6.535 1.688 0.552 0.456 0.833 0.333 CB 1.277 7 residues pruned to eliminate duplicates Z: 7 4.822 1.523 0.240 0.430 1.000 0.500 N 1.120 Z: 6 2.686 1.603 0.382 0.304 0.600 0.600 O 1.124 Z: 13 6.195 1.632 0.289 0.525 0.917 0.667 CB 0.905 Z: 14 6.483 1.787 0.195 0.417 0.692 0.385 CB 1.327 45 residues pruned to eliminate duplicates Z: 11 6.559 1.770 0.322 0.400 0.700 0.300 N 1.407 6 1.624 1.449 0.437 0.297 0.800 0.400 CB 0.547 ? Z: 7 3.207 1.613 0.078 0.335 1.000 0.333 CB 0.902 Z: 12 9.522 1.677 0.037 0.679 1.000 0.818 CB 1.400 18 residues pruned to eliminate duplicates Z: 8 5.036 1.750 0.135 0.521 0.714 0.286 N 1.313 7 1.815 1.549 0.412 0.238 0.667 0.500 CB 0.689 ? Z: 7 2.121 1.495 0.182 0.264 0.500 0.333 N 1.283 Z: 8 4.660 1.642 0.030 0.544 0.714 0.429 O 1.396 Z: 6 2.015 1.498 0.691 0.264 0.400 0.200 CB 1.164 Z: 9 4.639 1.588 0.149 0.656 0.750 0.625 CB 1.036 6 residues pruned to eliminate duplicates Z: 11 7.438 1.651 0.696 0.743 0.900 0.600 CB 0.751 Z: 9 8.068 1.649 0.501 0.680 0.875 0.750 CB 1.116 7 residues pruned to eliminate duplicates Z: 6 4.197 1.774 -0.044 0.658 0.800 0.400 CB 1.194 Z: 12 4.220 1.487 0.421 0.439 0.545 0.455 CB 1.176 Z: 6 7.009 1.866 0.272 0.591 1.000 0.800 CB 1.210 Z: 8 2.944 1.623 -0.166 0.397 0.714 0.429 O 1.283 8 residues pruned to eliminate duplicates Z: 7 2.761 1.567 -0.017 0.418 0.833 0.333 CB 0.956 Z: 6 3.864 1.153 0.569 0.678 0.800 0.400 C 1.013 Z: 6 4.012 1.456 0.195 0.644 0.800 0.400 CB 1.127 Z: 6 3.174 1.407 0.398 0.582 0.800 0.400 N 0.833 Z: 7 7.531 1.708 0.422 0.847 1.000 0.833 CB 0.940 Z: 7 6.940 1.646 0.342 0.660 0.833 0.833 N 1.328 6 residues pruned to eliminate duplicates Z: 6 2.022 1.107 0.386 0.349 0.800 0.600 N 0.868 Z: 7 4.988 1.669 0.112 0.723 0.833 0.667 CB 1.077 Z: 10 7.961 1.705 0.467 0.741 0.778 0.667 CB 1.099 10 residues pruned to eliminate duplicates Z: 7 3.407 1.381 0.267 0.336 0.833 0.667 CB 1.142 Z: 12 5.612 1.687 0.238 0.471 0.727 0.455 CB 1.147 13 residues pruned to eliminate duplicates Z: 11 7.796 1.684 0.665 0.456 0.700 0.300 N 1.314 Z: 9 4.625 1.745 0.244 0.480 0.625 0.375 CB 1.230 Z: 6 6.806 1.692 0.082 0.762 1.000 0.600 O 1.317 Z: 7 3.931 1.545 1.078 0.846 1.000 0.833 CB 0.371 Z: 12 5.861 1.506 0.611 0.363 0.636 0.273 CB 1.325 9 residues pruned to eliminate duplicates Z: 10 8.803 1.678 0.545 0.523 0.889 0.111 CB 1.245 8 residues pruned to eliminate duplicates 6 1.038 1.283 0.866 0.564 0.600 0.400 CB 0.304 ? Z: 14 5.324 1.410 0.467 0.424 0.692 0.385 N 1.116 Z: 8 3.572 1.429 0.563 0.392 0.714 0.286 CB 0.949 Z: 6 4.454 1.718 0.233 0.608 0.600 0.600 CB 1.414 4 residues pruned to eliminate duplicates Z: 6 3.129 1.601 0.363 0.438 1.000 0.600 CB 0.683 Z: 7 5.139 1.631 0.150 0.540 0.833 0.500 O 1.291 6 residues pruned to eliminate duplicates 6 1.734 1.232 0.455 0.277 0.600 0.400 N 0.927 ? 6 1.881 1.651 0.551 0.161 0.400 0.200 CB 1.243 ? Z: 10 7.324 1.629 0.208 0.557 1.000 0.778 CB 1.173 6 residues pruned to eliminate duplicates Z: 6 2.597 1.425 0.471 0.380 0.600 0.400 N 1.049 Z: 9 4.569 1.595 0.794 0.516 0.750 0.500 CB 0.741 Z: 8 3.017 1.181 0.254 0.468 0.857 0.429 CB 0.927 Z: 6 2.362 1.617 0.460 0.285 0.400 0.400 O 1.424 Z: 6 4.832 1.629 0.330 0.730 1.000 0.600 CB 0.811 Z: 6 4.347 1.534 0.648 0.466 0.600 0.400 N 1.327 Z: 12 5.736 1.626 0.120 0.406 0.818 0.364 O 1.281 12 residues pruned to eliminate duplicates Z: 6 3.216 1.182 0.857 0.651 0.800 0.400 CB 0.711 Z: 7 2.560 1.444 0.146 0.333 0.667 0.500 CB 1.138 Z: 14 5.387 1.596 0.050 0.439 0.769 0.615 CB 1.234 13 residues pruned to eliminate duplicates Z: 7 3.300 1.712 -0.046 0.572 0.833 0.667 CB 0.924 6 1.567 1.500 0.192 0.216 0.600 0.600 CB 0.913 ? Z: 8 8.137 1.532 0.776 0.807 0.857 0.429 CB 1.010 Z: 12 3.555 1.629 0.648 0.266 0.455 0.273 CB 1.147 Using tripeptides from previous cycle as seeds Z: 6 2.846 1.640 -0.153 0.836 1.000 0.600 CB 0.685 Z: 6 2.115 1.530 0.159 0.721 0.800 0.400 CB 0.546 6 residues pruned to eliminate duplicates Z: 7 4.075 1.528 0.273 0.422 0.833 0.167 O 1.113 3 residues pruned to eliminate duplicates Z: 6 7.692 1.861 0.445 0.797 1.000 0.800 CB 0.987 8 residues pruned to eliminate duplicates Z: 6 4.316 1.463 0.275 0.619 0.800 0.600 O 1.156 4 residues pruned to eliminate duplicates Z: 6 4.979 1.642 0.309 0.472 0.800 0.400 O 1.333 5 residues pruned to eliminate duplicates Z: 7 5.481 1.547 0.578 0.633 0.833 0.333 CB 0.972 7 residues pruned to eliminate duplicates Z: 9 4.875 1.401 0.538 0.558 0.875 0.250 CB 0.863 8 residues pruned to eliminate duplicates Z: 7 5.590 1.505 0.507 0.660 1.000 0.500 CB 0.867 9 residues pruned to eliminate duplicates Z: 8 5.243 1.421 0.281 0.607 1.000 0.429 CB 0.983 7 residues pruned to eliminate duplicates Z: 7 5.679 1.389 0.593 0.666 0.833 0.500 CB 1.078 7 residues pruned to eliminate duplicates Z: 13 3.848 1.588 0.224 0.248 0.583 0.250 CB 1.310 11 residues pruned to eliminate duplicates Z: 6 5.623 1.591 0.725 0.800 0.800 0.600 CB 0.881 11 residues pruned to eliminate duplicates Z: 6 5.103 1.429 1.001 0.744 0.800 0.600 CB 0.802 6 residues pruned to eliminate duplicates Z: 7 3.207 1.399 0.416 0.244 1.000 0.500 CB 0.889 Z: 6 5.828 1.590 0.274 0.493 1.000 0.800 CA 1.296 Z: 7 11.011 1.867 0.585 0.768 0.833 0.500 CB 1.438 7 residues pruned to eliminate duplicates Z: 6 7.366 1.857 0.635 0.582 0.800 0.600 CB 1.254 6 residues pruned to eliminate duplicates Z: 9 9.054 1.828 0.529 0.777 0.875 0.500 CB 1.025 9 residues pruned to eliminate duplicates Z: 8 7.888 1.858 0.666 0.742 0.571 0.286 CB 1.357 8 residues pruned to eliminate duplicates Z: 8 5.585 1.807 1.005 0.634 0.429 0.143 CB 1.199 Z: 8 9.335 1.869 0.454 0.773 0.714 0.143 O 1.427 16 residues pruned to eliminate duplicates Z: 6 8.229 1.611 0.424 0.791 1.000 0.400 CB 1.242 6 residues pruned to eliminate duplicates Z: 6 5.764 1.524 0.746 0.420 0.800 0.200 N 1.317 6 residues pruned to eliminate duplicates Z: 7 5.603 1.488 1.062 0.727 0.833 0.500 CB 0.729 6 residues pruned to eliminate duplicates Z: 6 2.152 1.350 0.122 0.718 0.600 0.400 N 0.870 6 1.844 1.417 0.563 0.149 0.600 0.400 CB 0.956 ? Z: 8 6.870 1.779 0.333 0.308 0.857 0.286 N 1.581 Z: 6 5.364 1.712 0.566 0.332 0.800 0.600 CB 1.344 6 residues pruned to eliminate duplicates Z: 6 3.902 1.616 0.140 0.365 0.800 0.400 N 1.369 6 residues pruned to eliminate duplicates Z: 14 11.169 1.891 0.401 0.422 0.846 0.538 CB 1.500 22 residues pruned to eliminate duplicates Z: 9 9.482 1.675 0.696 0.790 0.875 0.375 CB 1.046 7 residues pruned to eliminate duplicates Z: 9 12.040 1.640 0.707 0.904 1.000 0.875 CB 1.083 7 residues pruned to eliminate duplicates Z: 11 7.644 1.741 0.407 0.644 0.800 0.600 CB 1.078 11 residues pruned to eliminate duplicates Z: 7 3.991 1.625 0.548 0.372 0.667 0.333 N 1.114 7 residues pruned to eliminate duplicates Z: 11 9.535 1.760 0.433 0.623 0.900 0.400 N 1.183 11 residues pruned to eliminate duplicates Z: 13 15.020 1.829 0.542 0.660 0.917 0.500 CB 1.445 17 residues pruned to eliminate duplicates Z: 14 9.228 1.526 0.616 0.751 0.923 0.538 CB 0.898 14 residues pruned to eliminate duplicates Z: 11 5.818 1.744 0.113 0.633 0.700 0.300 CB 1.195 11 residues pruned to eliminate duplicates Z: 12 8.207 1.735 0.333 0.528 0.909 0.364 CB 1.145 12 residues pruned to eliminate duplicates Z: 11 7.704 1.796 0.584 0.492 0.700 0.300 CB 1.233 Z: 11 5.562 1.587 0.275 0.525 0.800 0.400 CB 1.060 22 residues pruned to eliminate duplicates Z: 6 2.704 1.650 0.223 0.300 0.600 0.600 O 1.249 6 residues pruned to eliminate duplicates Z: 8 7.985 1.765 0.522 0.430 0.857 0.571 N 1.410 8 residues pruned to eliminate duplicates Z: 11 5.681 1.317 0.494 0.704 0.900 0.700 O 0.843 Z: 9 6.422 1.345 0.618 0.820 1.000 0.750 O 0.790 9 residues pruned to eliminate duplicates Z: 6 3.603 1.465 0.172 0.615 1.000 0.600 N 0.841 6 residues pruned to eliminate duplicates Z: 17 5.473 1.699 0.273 0.260 0.750 0.375 CB 1.110 Z: 6 4.897 1.647 0.209 0.635 0.800 0.400 CB 1.212 6 residues pruned to eliminate duplicates Z: 15 7.813 1.710 0.384 0.489 0.857 0.571 CB 1.041 11 residues pruned to eliminate duplicates Z: 7 2.586 1.600 0.355 0.517 0.667 0.500 CB 0.718 7 residues pruned to eliminate duplicates Z: 11 4.521 1.625 0.247 0.486 0.900 0.400 CB 0.795 11 residues pruned to eliminate duplicates Z: 11 9.155 1.801 0.651 0.429 0.900 0.400 CB 1.165 11 residues pruned to eliminate duplicates Z: 8 7.179 1.762 0.311 0.866 1.000 0.857 CB 0.860 8 residues pruned to eliminate duplicates Z: 11 7.296 1.707 0.364 0.678 0.800 0.400 CB 1.051 11 residues pruned to eliminate duplicates Z: 9 10.263 1.773 0.516 0.602 0.875 0.625 CB 1.400 10 residues pruned to eliminate duplicates Z: 9 11.068 1.722 0.598 0.792 0.875 0.625 CB 1.257 9 residues pruned to eliminate duplicates Z: 11 13.143 1.746 0.628 0.654 1.000 0.500 N 1.267 10 residues pruned to eliminate duplicates Z: 11 10.976 1.609 0.709 0.857 0.800 0.700 N 1.162 10 residues pruned to eliminate duplicates Z: 11 8.925 1.640 0.447 0.873 0.800 0.700 CB 1.083 Z: 11 10.742 1.701 0.403 0.832 0.900 0.800 CB 1.187 10 residues pruned to eliminate duplicates Z: 8 9.551 1.581 0.909 0.728 0.714 0.429 O 1.364 6 residues pruned to eliminate duplicates Z: 12 14.615 1.689 0.562 0.860 1.000 0.727 CB 1.228 13 residues pruned to eliminate duplicates Z: 11 12.364 1.643 0.456 0.860 1.000 0.900 O 1.202 11 residues pruned to eliminate duplicates Z: 13 9.467 1.593 0.342 0.795 0.917 0.833 CB 1.076 13 residues pruned to eliminate duplicates Z: 9 9.025 1.653 0.466 0.804 0.875 0.625 CB 1.154 9 residues pruned to eliminate duplicates Z: 11 6.175 1.698 0.365 0.421 0.700 0.300 CB 1.307 11 residues pruned to eliminate duplicates Z: 10 7.488 1.571 0.387 0.567 1.000 0.444 N 1.074 15 residues pruned to eliminate duplicates Z: 11 8.180 1.643 0.319 0.788 0.800 0.600 CB 1.158 11 residues pruned to eliminate duplicates Z: 11 5.208 1.490 0.378 0.377 0.800 0.700 CB 1.143 11 residues pruned to eliminate duplicates Z: 11 6.602 1.613 0.564 0.347 0.800 0.400 N 1.221 Z: 10 4.562 1.564 0.556 0.726 0.667 0.667 CB 0.765 9 residues pruned to eliminate duplicates Z: 12 4.670 1.587 0.236 0.589 0.818 0.091 CB 0.806 9 residues pruned to eliminate duplicates Z: 12 4.059 1.575 0.301 0.579 0.636 0.182 CB 0.870 12 residues pruned to eliminate duplicates Z: 7 2.141 1.561 0.173 0.243 0.667 0.167 CB 0.964 6 residues pruned to eliminate duplicates Z: 10 3.625 1.539 0.320 0.670 0.778 0.444 CB 0.654 10 residues pruned to eliminate duplicates Z: 16 10.033 1.711 0.264 0.546 0.867 0.467 N 1.321 19 residues pruned to eliminate duplicates Z: 8 6.893 1.708 0.431 0.759 0.857 0.571 CB 0.988 8 residues pruned to eliminate duplicates Z: 10 12.466 1.972 0.103 0.704 1.000 0.667 CB 1.587 10 residues pruned to eliminate duplicates Z: 10 11.394 1.931 0.493 0.577 0.778 0.556 CB 1.573 19 residues pruned to eliminate duplicates Z: 7 5.447 1.898 0.229 0.649 0.667 0.500 CB 1.244 7 residues pruned to eliminate duplicates Z: 14 9.144 1.867 0.262 0.575 0.769 0.077 CB 1.301 13 residues pruned to eliminate duplicates Z: 16 11.785 1.543 0.783 0.621 0.867 0.333 CB 1.139 21 residues pruned to eliminate duplicates Z: 13 9.631 1.728 0.268 0.673 0.833 0.500 CB 1.297 13 residues pruned to eliminate duplicates Z: 15 9.667 1.824 0.183 0.568 0.857 0.500 CB 1.309 14 residues pruned to eliminate duplicates Z: 9 8.078 1.565 0.521 0.622 0.875 0.625 O 1.222 Z: 6 2.337 1.236 0.416 0.428 1.000 0.600 O 0.644 6 residues pruned to eliminate duplicates Z: 10 6.787 1.706 0.110 0.464 0.889 0.333 O 1.395 10 residues pruned to eliminate duplicates Z: 9 5.074 1.726 0.406 0.315 0.625 0.250 O 1.451 9 residues pruned to eliminate duplicates Z: 9 6.974 1.712 0.240 0.390 0.875 0.375 O 1.493 9 residues pruned to eliminate duplicates Z: 11 2.529 1.801 -0.103 0.154 0.700 0.200 CB 1.082 5 residues pruned to eliminate duplicates Z: 7 8.458 1.780 0.224 0.582 1.000 0.833 CB 1.465 5 residues pruned to eliminate duplicates Z: 9 7.025 1.630 0.071 0.633 0.875 0.875 CA 1.434 11 residues pruned to eliminate duplicates Z: 6 8.106 1.737 0.264 0.649 1.000 0.600 CB 1.437 6 residues pruned to eliminate duplicates Z: 6 2.522 1.479 0.165 0.657 1.000 0.800 N 0.565 6 residues pruned to eliminate duplicates Z: 9 5.431 1.607 0.424 0.624 0.750 0.625 N 0.996 9 residues pruned to eliminate duplicates Z: 12 8.869 1.727 0.277 0.720 0.818 0.636 CB 1.215 10 residues pruned to eliminate duplicates Z: 7 5.827 1.565 0.160 0.850 1.000 0.667 N 0.971 7 residues pruned to eliminate duplicates Z: 12 4.083 1.665 0.269 0.250 0.636 0.364 CB 1.220 16 residues pruned to eliminate duplicates Z: 15 10.504 1.625 0.118 0.657 1.000 0.643 CB 1.335 15 residues pruned to eliminate duplicates Z: 13 5.887 1.736 0.162 0.334 0.833 0.417 CB 1.212 13 residues pruned to eliminate duplicates Z: 10 4.492 1.773 0.300 0.303 0.667 0.222 CB 1.213 10 residues pruned to eliminate duplicates 203 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 7 D: 7 E: 10 F: 11 G: 7 H: 6 I: 8 J: 12 K: 15 L: 14 M: 9 N: 8 O: 12 P: 16 Q: 17 R: 9 S: 20 CC for partial structure against native data = 17.44 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.299, Contrast = 0.493, Connect. = 0.655 for dens.mod. cycle 1 = 0.299, Contrast = 0.575, Connect. = 0.678 for dens.mod. cycle 2 = 0.299, Contrast = 0.628, Connect. = 0.711 for dens.mod. cycle 3 = 0.299, Contrast = 0.629, Connect. = 0.716 for dens.mod. cycle 4 = 0.299, Contrast = 0.628, Connect. = 0.720 for dens.mod. cycle 5 = 0.299, Contrast = 0.627, Connect. = 0.723 for dens.mod. cycle 6 = 0.299, Contrast = 0.626, Connect. = 0.726 for dens.mod. cycle 7 = 0.299, Contrast = 0.625, Connect. = 0.729 for dens.mod. cycle 8 = 0.299, Contrast = 0.625, Connect. = 0.730 for dens.mod. cycle 9 = 0.299, Contrast = 0.624, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1023 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 5.632 1.856 0.640 0.364 0.714 0.571 CB 1.134 B: 7 5.553 1.997 -0.125 0.537 0.833 0.500 O 1.502 C: 10 8.447 2.043 0.212 0.538 0.778 0.667 CB 1.408 D: 10 9.345 2.072 0.328 0.527 0.778 0.444 CB 1.417 10 residues pruned to eliminate duplicates E: 10 4.637 1.768 0.061 0.355 0.667 0.333 CB 1.445 F: 6 5.923 1.692 0.674 0.692 0.800 0.600 CB 0.981 G: 6 13.692 1.994 0.504 0.769 1.000 0.800 CB 1.609 H: 6 4.037 1.879 0.023 0.423 0.800 0.400 O 1.271 6 residues pruned to eliminate duplicates I: 7 8.257 1.583 0.491 0.458 1.000 0.500 O 1.491 J: 11 7.363 1.741 0.262 0.558 0.900 0.600 CB 1.113 K: 9 7.159 1.839 0.673 0.574 0.625 0.125 N 1.225 L: 9 8.153 1.815 0.479 0.893 0.875 0.500 CB 0.881 9 residues pruned to eliminate duplicates M: 6 3.454 1.447 0.476 0.479 0.600 0.400 CB 1.230 N: 6 6.787 1.774 0.108 0.817 1.000 1.000 CB 1.172 O: 9 4.435 1.749 -0.185 0.376 0.875 0.625 CB 1.434 P: 8 4.512 1.854 0.222 0.242 0.714 0.286 N 1.421 Q: 11 8.376 1.844 0.555 0.375 0.700 0.600 CB 1.509 R: 14 6.461 1.801 0.163 0.462 0.692 0.385 CB 1.285 9 residues pruned to eliminate duplicates S: 8 2.522 1.658 0.268 0.347 0.714 0.286 CB 0.749 T: 9 5.420 1.659 0.352 0.287 0.750 0.250 CB 1.448 U: 9 11.360 1.771 0.353 0.867 1.000 1.000 CB 1.226 6 1.713 1.780 -0.225 0.473 0.800 0.800 CB 0.713 ? V: 7 5.072 1.652 0.616 0.241 0.833 0.333 CB 1.255 W: 8 4.133 1.643 0.235 0.399 0.714 0.429 CB 1.199 X: 7 3.438 1.596 0.140 0.378 0.667 0.500 N 1.318 Y: 10 6.584 1.808 0.167 0.476 0.778 0.556 N 1.371 8 1.975 1.386 0.760 0.178 0.429 0.000 O 1.053 ? Z: 8 3.165 1.513 0.156 0.416 0.714 0.286 CB 1.046 Z: 10 8.618 1.863 0.156 0.650 0.889 0.333 N 1.305 Z: 7 3.629 1.465 0.455 0.276 0.833 0.667 O 1.075 Z: 6 3.984 1.796 -0.093 0.362 0.800 0.400 O 1.587 Z: 9 3.063 1.457 0.645 0.387 0.500 0.500 CB 1.019 Z: 10 3.123 1.571 0.618 0.200 0.444 0.222 O 1.317 Z: 12 6.978 1.785 0.204 0.599 0.727 0.545 N 1.225 11 residues pruned to eliminate duplicates Z: 9 3.695 1.535 0.457 0.229 0.875 0.250 CB 0.916 9 residues pruned to eliminate duplicates Z: 9 5.691 1.586 0.106 0.499 1.000 0.875 CB 1.148 Z: 10 5.139 1.715 0.079 0.313 0.778 0.444 N 1.463 Z: 7 4.231 1.766 0.240 0.631 0.667 0.333 CB 1.047 Z: 7 3.545 1.333 0.224 0.710 1.000 0.500 CB 0.733 Z: 13 4.714 1.708 0.219 0.195 0.750 0.333 O 1.253 Z: 7 4.296 1.822 0.092 0.353 0.667 0.500 O 1.550 Z: 7 5.303 1.484 0.198 0.848 1.000 1.000 CB 0.903 12 residues pruned to eliminate duplicates Z: 11 5.270 1.700 0.464 0.362 0.700 0.500 CB 1.109 Z: 7 4.086 1.695 0.637 0.342 0.500 0.500 CB 1.429 Z: 8 5.784 1.828 0.076 0.432 0.857 0.286 CB 1.392 7 residues pruned to eliminate duplicates Z: 7 2.953 1.828 -0.083 0.361 0.667 0.500 CB 1.253 Z: 9 3.810 1.425 0.738 0.188 0.625 0.250 CB 1.264 Z: 9 9.758 1.818 0.185 0.690 0.875 0.625 CB 1.538 6 residues pruned to eliminate duplicates Z: 6 2.253 1.611 0.107 0.407 0.800 0.400 CB 0.778 Z: 9 5.108 1.451 0.454 0.312 0.875 0.500 CB 1.205 Z: 11 8.350 1.629 0.481 0.453 0.800 0.200 O 1.436 Z: 7 2.959 1.597 0.188 0.249 0.667 0.500 CB 1.276 Z: 8 5.302 1.836 0.117 0.409 0.857 0.571 CB 1.254 8 residues pruned to eliminate duplicates Z: 8 2.821 1.608 0.265 0.299 0.714 0.429 CB 0.918 Z: 6 3.838 1.344 0.622 0.736 0.800 0.600 CB 0.796 Z: 8 8.392 1.807 0.416 0.500 0.857 0.429 O 1.446 Z: 7 5.476 1.675 -0.048 0.695 1.000 0.667 CB 1.172 Z: 8 3.779 1.536 0.674 0.331 0.571 0.429 CB 1.171 Z: 6 3.419 1.469 0.770 0.611 0.800 0.600 CB 0.662 Z: 6 2.672 1.647 0.006 0.378 0.600 0.600 CB 1.370 Z: 7 4.055 1.564 0.216 0.243 0.833 0.333 N 1.405 Z: 11 3.938 1.601 0.393 0.238 0.600 0.500 O 1.260 11 residues pruned to eliminate duplicates Z: 6 4.448 1.438 0.450 0.615 0.800 0.800 CB 1.069 7 1.877 1.336 0.303 0.267 0.500 0.333 O 1.148 ? Z: 13 9.361 1.919 0.243 0.448 0.750 0.250 O 1.594 13 residues pruned to eliminate duplicates Z: 7 5.665 1.451 0.337 0.592 0.833 0.667 CB 1.310 Z: 13 5.895 1.441 0.398 0.363 0.833 0.333 CB 1.174 Z: 6 5.283 1.316 0.340 0.664 1.000 0.800 O 1.152 Z: 6 3.113 1.660 -0.273 0.825 0.800 0.800 O 1.088 4 residues pruned to eliminate duplicates Z: 6 2.228 1.060 0.255 0.721 0.800 0.400 CB 0.767 Z: 13 7.239 1.645 0.695 0.555 0.667 0.583 CB 1.065 11 residues pruned to eliminate duplicates Z: 6 3.493 1.338 0.274 0.472 0.800 0.400 CB 1.178 Z: 7 2.150 1.650 0.045 0.204 0.667 0.500 CB 1.084 Z: 12 8.806 1.905 0.077 0.538 0.818 0.455 CB 1.524 12 residues pruned to eliminate duplicates Z: 6 2.342 1.201 0.109 0.613 0.800 0.600 O 0.883 Z: 7 6.792 1.767 0.172 0.595 1.000 0.667 CB 1.222 Z: 11 3.027 1.424 0.142 0.233 0.700 0.500 CB 1.146 Z: 13 3.610 1.445 0.170 0.392 0.750 0.583 CB 0.922 Z: 6 2.008 1.247 0.823 0.215 0.800 0.400 CB 0.691 Z: 11 4.531 1.673 0.514 0.398 0.800 0.500 CB 0.787 Z: 8 4.783 1.734 0.300 0.247 0.714 0.286 N 1.503 7 residues pruned to eliminate duplicates 8 1.968 1.404 0.215 0.222 0.571 0.286 N 1.057 ? Z: 6 2.201 1.203 0.340 0.458 0.800 0.400 N 0.797 Z: 6 4.726 1.417 0.290 0.662 0.800 0.800 CA 1.244 Z: 7 3.827 1.368 0.399 0.503 0.667 0.500 C 1.221 Z: 6 6.576 1.705 0.454 0.509 0.800 0.400 CB 1.471 Z: 6 5.123 1.175 0.454 0.793 1.000 0.800 O 1.038 Z: 7 7.127 1.781 0.448 0.534 0.833 0.667 CB 1.310 Z: 7 3.990 1.788 0.160 0.513 0.833 0.500 CB 0.930 7 residues pruned to eliminate duplicates Z: 8 3.142 1.722 0.255 0.104 0.857 0.429 CB 1.061 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 8.027 1.787 0.155 0.435 0.900 0.600 O 1.461 21 residues pruned to eliminate duplicates Z: 6 2.679 1.355 0.275 0.416 0.800 0.200 CB 0.946 6 residues pruned to eliminate duplicates Z: 12 10.325 1.787 0.147 0.637 0.909 0.727 CB 1.469 12 residues pruned to eliminate duplicates Z: 7 5.645 1.518 0.444 0.600 0.833 0.667 CB 1.147 Z: 6 4.988 1.593 0.097 0.590 1.000 0.400 CB 1.171 7 residues pruned to eliminate duplicates Z: 6 4.944 1.794 0.868 0.826 0.800 0.800 CB 0.622 6 residues pruned to eliminate duplicates Z: 6 3.577 1.872 0.423 0.640 0.600 0.200 CB 0.878 6 residues pruned to eliminate duplicates Z: 7 7.606 1.666 0.666 0.497 0.833 0.167 CB 1.347 Z: 10 4.386 1.471 0.413 0.281 0.778 0.333 CB 1.159 10 residues pruned to eliminate duplicates Z: 8 4.971 1.714 0.482 0.430 0.857 0.286 CB 0.927 18 residues pruned to eliminate duplicates Z: 7 2.431 1.338 0.433 0.436 0.833 0.667 CB 0.664 4 residues pruned to eliminate duplicates Z: 7 2.703 1.499 0.023 0.532 0.667 0.667 CB 1.047 7 residues pruned to eliminate duplicates Z: 9 5.712 1.800 -0.073 0.484 1.000 0.500 CB 1.229 9 residues pruned to eliminate duplicates Z: 8 6.302 1.748 -0.005 0.585 1.000 0.571 CB 1.263 8 residues pruned to eliminate duplicates Z: 8 4.808 1.835 -0.044 0.465 0.857 0.571 CB 1.252 8 residues pruned to eliminate duplicates Z: 13 6.288 1.708 0.224 0.342 0.833 0.250 CB 1.238 11 residues pruned to eliminate duplicates Z: 8 4.563 1.339 0.202 0.797 0.714 0.429 CB 1.157 Z: 10 6.138 1.248 0.746 0.774 1.000 0.667 CB 0.737 8 residues pruned to eliminate duplicates Z: 11 5.633 1.224 0.727 0.661 0.900 0.300 CB 0.806 10 residues pruned to eliminate duplicates Z: 10 5.154 1.244 0.565 0.673 0.889 0.333 CB 0.846 10 residues pruned to eliminate duplicates Z: 9 5.395 1.384 0.797 0.497 0.875 0.375 CB 0.879 9 residues pruned to eliminate duplicates Z: 10 11.176 1.776 0.271 0.655 1.000 0.444 CB 1.429 8 residues pruned to eliminate duplicates Z: 9 11.175 1.789 0.588 0.783 0.875 0.500 O 1.238 9 residues pruned to eliminate duplicates Z: 8 7.416 1.774 0.337 0.737 0.857 0.857 O 1.115 14 residues pruned to eliminate duplicates Z: 6 11.110 1.913 0.750 0.783 0.800 0.800 O 1.445 Z: 12 10.502 1.686 0.691 0.773 0.818 0.636 CB 1.066 17 residues pruned to eliminate duplicates Z: 10 10.671 1.735 0.696 0.780 0.889 0.556 CB 1.062 10 residues pruned to eliminate duplicates Z: 12 10.100 1.685 0.656 0.729 0.818 0.545 CB 1.085 12 residues pruned to eliminate duplicates Z: 12 9.518 1.646 0.699 0.671 0.818 0.455 CB 1.071 12 residues pruned to eliminate duplicates Z: 16 4.893 1.476 0.313 0.360 0.667 0.400 CB 1.137 16 residues pruned to eliminate duplicates Z: 12 6.065 1.960 0.058 0.232 0.727 0.455 O 1.657 27 residues pruned to eliminate duplicates Z: 6 3.438 1.581 0.680 0.275 0.600 0.400 N 1.245 8 residues pruned to eliminate duplicates Z: 6 4.603 1.768 0.462 0.248 0.800 0.400 N 1.331 6 residues pruned to eliminate duplicates Z: 15 10.647 1.943 0.279 0.435 0.857 0.500 CB 1.429 13 residues pruned to eliminate duplicates Z: 9 11.000 2.029 0.645 0.845 0.750 0.625 CB 1.155 17 residues pruned to eliminate duplicates Z: 13 9.527 1.884 0.461 0.706 0.833 0.500 CB 0.994 13 residues pruned to eliminate duplicates Z: 10 7.745 1.902 0.532 0.659 0.778 0.556 CB 0.983 10 residues pruned to eliminate duplicates Z: 10 5.643 1.752 0.582 0.405 0.667 0.444 CB 1.125 10 residues pruned to eliminate duplicates Z: 6 11.488 2.014 0.591 0.666 1.000 0.600 N 1.375 6 residues pruned to eliminate duplicates Z: 12 8.773 1.842 0.423 0.433 0.727 0.545 CB 1.487 9 residues pruned to eliminate duplicates Z: 9 10.033 1.894 0.443 0.696 0.875 0.625 CB 1.241 9 residues pruned to eliminate duplicates Z: 11 15.814 1.893 0.795 0.629 1.000 0.600 CB 1.303 12 residues pruned to eliminate duplicates Z: 16 10.310 1.698 0.534 0.619 0.867 0.600 CB 1.054 16 residues pruned to eliminate duplicates Z: 10 6.809 1.768 0.047 0.457 0.889 0.444 N 1.441 10 residues pruned to eliminate duplicates Z: 6 5.102 1.733 0.208 0.495 0.800 0.800 CB 1.370 6 residues pruned to eliminate duplicates Z: 9 5.133 1.781 0.189 0.433 0.625 0.375 N 1.469 9 residues pruned to eliminate duplicates Z: 6 4.405 1.517 0.433 0.570 1.000 0.400 N 0.847 Z: 9 2.537 1.191 0.373 0.484 0.875 0.500 CB 0.637 Z: 6 6.164 1.503 0.246 0.771 1.000 0.800 CB 1.158 Z: 6 4.130 1.451 0.935 0.517 0.800 0.200 CB 0.808 6 residues pruned to eliminate duplicates Z: 10 5.764 1.773 0.530 0.572 0.556 0.222 N 1.189 Z: 9 6.318 1.841 0.688 0.503 0.500 0.375 CB 1.433 7 residues pruned to eliminate duplicates Z: 8 13.090 1.784 0.758 0.774 1.000 0.571 CB 1.238 12 residues pruned to eliminate duplicates Z: 9 12.143 1.513 1.067 0.732 0.875 0.625 CB 1.273 19 residues pruned to eliminate duplicates Z: 10 10.750 1.577 0.676 0.721 1.000 0.667 CB 1.111 8 residues pruned to eliminate duplicates Z: 10 9.218 1.722 0.843 0.621 0.778 0.333 CB 1.110 10 residues pruned to eliminate duplicates Z: 13 5.533 1.652 0.476 0.385 0.750 0.417 CB 0.987 13 residues pruned to eliminate duplicates Z: 7 11.373 1.845 0.742 0.792 1.000 1.000 CB 1.118 9 residues pruned to eliminate duplicates Z: 8 8.495 1.677 0.761 0.855 1.000 0.571 CB 0.802 8 residues pruned to eliminate duplicates Z: 8 5.099 1.738 0.806 0.481 0.429 0.286 CB 1.460 Z: 10 9.281 1.718 0.623 0.598 0.778 0.444 O 1.299 15 residues pruned to eliminate duplicates Z: 7 10.124 1.799 0.754 0.794 0.833 0.833 CB 1.215 7 residues pruned to eliminate duplicates Z: 9 10.755 1.986 0.377 0.486 0.875 0.375 N 1.612 10 residues pruned to eliminate duplicates Z: 12 11.796 1.709 0.531 0.823 0.909 0.727 CB 1.130 10 residues pruned to eliminate duplicates Z: 13 10.348 1.667 0.496 0.703 0.917 0.667 CB 1.086 11 residues pruned to eliminate duplicates Z: 13 11.005 1.718 0.428 0.780 0.833 0.750 CB 1.215 13 residues pruned to eliminate duplicates Z: 14 6.780 1.689 0.286 0.386 0.692 0.231 N 1.412 14 residues pruned to eliminate duplicates Z: 18 5.437 1.591 0.372 0.230 0.824 0.412 CB 1.006 Z: 6 4.260 1.570 0.824 0.722 0.600 0.200 CB 0.907 Z: 10 7.244 1.510 0.772 0.734 0.778 0.333 O 0.939 13 residues pruned to eliminate duplicates Z: 8 10.466 1.793 0.384 0.773 1.000 0.571 O 1.252 8 residues pruned to eliminate duplicates Z: 14 14.880 1.947 0.477 0.573 0.846 0.231 O 1.580 30 residues pruned to eliminate duplicates Z: 9 8.512 1.567 0.751 0.760 0.750 0.250 O 1.161 9 residues pruned to eliminate duplicates Z: 11 6.556 1.885 0.201 0.446 0.600 0.300 N 1.614 11 residues pruned to eliminate duplicates Z: 8 8.386 1.924 0.320 0.592 0.714 0.286 N 1.601 8 residues pruned to eliminate duplicates Z: 7 8.664 1.958 0.278 0.512 0.833 0.333 N 1.676 7 residues pruned to eliminate duplicates Z: 12 9.664 1.945 0.497 0.477 0.636 0.364 O 1.609 12 residues pruned to eliminate duplicates Z: 6 12.884 2.016 0.328 0.783 1.000 0.800 N 1.678 7 residues pruned to eliminate duplicates Z: 7 2.127 1.522 0.619 0.680 0.333 0.333 O 0.896 Z: 7 2.214 1.562 0.381 0.444 0.500 0.167 O 0.888 5 residues pruned to eliminate duplicates Z: 6 2.409 1.426 0.834 0.666 0.600 0.200 CB 0.589 6 residues pruned to eliminate duplicates Z: 12 6.397 1.646 0.186 0.523 0.818 0.455 CB 1.181 Z: 6 3.702 1.474 0.172 0.786 0.800 0.800 CB 0.931 6 residues pruned to eliminate duplicates Z: 6 4.716 1.301 0.458 0.798 0.800 0.600 N 1.071 6 residues pruned to eliminate duplicates Z: 8 3.661 1.336 0.244 0.692 0.857 0.429 CB 0.815 6 residues pruned to eliminate duplicates Z: 8 2.574 1.505 0.062 0.634 1.000 0.714 CB 0.537 8 residues pruned to eliminate duplicates Z: 9 4.474 1.658 -0.050 0.538 0.875 0.750 CB 1.105 9 residues pruned to eliminate duplicates Z: 7 4.403 1.617 0.233 0.542 0.833 0.667 CB 1.038 6 residues pruned to eliminate duplicates Z: 6 2.977 1.355 0.401 0.448 0.800 0.600 CB 0.924 173 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 7 D: 12 E: 7 F: 8 G: 12 H: 11 I: 12 J: 8 K: 14 L: 6 M: 11 N: 12 O: 14 P: 7 Q: 10 R: 8 CC for partial structure against native data = 16.15 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.299, Contrast = 0.512, Connect. = 0.664 for dens.mod. cycle 1 = 0.299, Contrast = 0.590, Connect. = 0.674 for dens.mod. cycle 2 = 0.299, Contrast = 0.639, Connect. = 0.706 for dens.mod. cycle 3 = 0.299, Contrast = 0.638, Connect. = 0.713 for dens.mod. cycle 4 = 0.299, Contrast = 0.638, Connect. = 0.717 for dens.mod. cycle 5 = 0.299, Contrast = 0.637, Connect. = 0.721 for dens.mod. cycle 6 = 0.299, Contrast = 0.636, Connect. = 0.723 for dens.mod. cycle 7 = 0.299, Contrast = 0.634, Connect. = 0.726 for dens.mod. cycle 8 = 0.299, Contrast = 0.633, Connect. = 0.728 for dens.mod. cycle 9 = 0.299, Contrast = 0.632, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1070 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 312 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 8.048 1.871 0.206 0.504 0.875 0.625 CB 1.435 B: 7 6.087 1.728 0.262 0.464 0.833 0.500 CB 1.418 C: 9 6.425 1.480 0.618 0.876 0.875 0.875 CB 0.788 D: 6 3.746 1.822 0.310 0.306 0.800 0.400 O 1.089 E: 6 3.127 1.587 0.145 0.513 0.600 0.400 CB 1.267 F: 20 10.768 1.627 0.440 0.720 0.842 0.526 CB 1.026 7 residues pruned to eliminate duplicates G: 6 3.319 1.585 0.101 0.502 0.800 0.400 N 1.060 H: 6 4.983 1.753 0.621 0.402 0.600 0.400 N 1.450 I: 12 8.271 1.752 0.468 0.799 0.818 0.636 CB 0.912 J: 9 7.582 1.959 0.172 0.394 0.875 0.500 CB 1.492 8 residues pruned to eliminate duplicates K: 7 3.985 1.754 0.442 0.213 0.667 0.500 O 1.353 L: 6 6.261 1.834 0.292 0.693 1.000 0.600 CB 0.990 M: 7 3.325 1.690 0.517 0.324 0.500 0.333 N 1.284 N: 6 2.129 1.741 -0.097 0.300 0.600 0.600 CB 1.262 O: 7 3.175 1.564 0.353 0.329 0.667 0.333 O 1.109 P: 10 2.060 1.699 0.254 0.198 0.556 0.222 CB 0.831 7 residues pruned to eliminate duplicates Q: 9 11.418 1.827 0.154 0.709 1.000 0.750 CB 1.583 R: 8 4.131 1.600 -0.061 0.371 0.857 0.429 CB 1.392 S: 7 2.563 1.842 -0.015 0.542 0.667 0.333 CB 0.830 7 residues pruned to eliminate duplicates T: 9 4.419 1.459 0.196 0.716 0.875 0.625 CB 0.841 U: 6 3.046 1.692 0.004 0.497 0.800 0.400 O 1.006 V: 9 3.637 1.419 0.248 0.401 0.875 0.500 CB 0.921 W: 14 12.207 1.702 0.502 0.781 1.000 0.692 CB 1.034 12 residues pruned to eliminate duplicates X: 9 2.910 1.493 0.186 0.229 0.750 0.375 CB 1.063 Y: 7 3.384 1.642 0.302 0.357 0.667 0.667 O 1.131 8 1.726 1.331 0.868 0.211 0.429 0.286 N 0.861 ? Z: 7 4.760 1.753 1.068 0.352 0.667 0.167 CB 0.944 Z: 8 2.708 1.702 -0.218 0.319 0.714 0.429 N 1.315 Z: 9 3.841 1.559 0.359 0.241 0.750 0.250 N 1.153 Z: 6 2.460 1.304 0.055 0.527 0.800 0.800 O 0.973 Z: 7 4.218 1.726 0.386 0.471 0.833 0.500 CB 0.889 Z: 7 7.374 1.887 0.215 0.504 0.833 0.333 O 1.569 Z: 6 2.904 1.274 0.921 0.325 0.600 0.600 CB 1.072 Z: 7 4.432 1.501 0.461 0.517 0.833 0.667 O 0.973 7 residues pruned to eliminate duplicates 6 1.486 1.043 0.441 0.840 1.000 0.800 CB 0.330 ? Z: 7 2.958 1.636 0.625 0.276 0.667 0.333 CB 0.878 Z: 7 5.516 1.327 0.823 0.702 0.833 0.833 CA 0.929 Z: 13 4.517 1.687 0.387 0.254 0.500 0.333 O 1.478 9 residues pruned to eliminate duplicates Z: 10 6.545 1.750 0.504 0.408 0.667 0.444 CB 1.369 Z: 8 2.714 1.484 0.443 0.083 0.714 0.429 CB 1.150 8 residues pruned to eliminate duplicates 7 1.992 1.368 0.432 0.238 0.500 0.333 N 1.125 ? Z: 8 7.856 1.772 0.398 0.366 1.000 0.429 CB 1.384 8 residues pruned to eliminate duplicates Z: 10 3.009 1.556 0.454 0.150 0.556 0.333 N 1.228 Z: 16 8.008 1.385 0.521 0.672 0.800 0.800 CB 1.047 Z: 17 5.803 1.578 0.392 0.270 0.688 0.188 CB 1.248 17 residues pruned to eliminate duplicates Z: 11 14.237 1.833 0.415 0.789 0.900 0.900 CB 1.497 9 residues pruned to eliminate duplicates 6 1.070 1.551 0.334 0.250 0.400 0.400 CB 0.771 ? Z: 7 4.857 1.613 0.105 0.581 1.000 0.500 CB 1.028 6 residues pruned to eliminate duplicates Z: 6 4.348 1.349 0.589 0.519 0.800 0.600 CB 1.113 Z: 10 10.861 1.780 0.485 0.597 0.889 0.556 CB 1.404 10 residues pruned to eliminate duplicates Z: 9 4.055 1.446 0.643 0.256 0.625 0.375 O 1.277 Z: 6 6.453 1.578 1.193 0.586 0.600 0.600 N 1.281 Z: 6 3.425 1.331 0.508 0.431 0.800 0.800 CB 1.025 Z: 11 2.134 1.474 0.276 0.179 0.400 0.300 N 1.322 Z: 8 5.586 1.713 0.411 0.424 0.714 0.429 CB 1.324 Z: 6 5.231 1.235 0.598 0.750 1.000 0.800 CB 0.949 Z: 8 3.272 1.327 0.609 0.251 0.857 0.571 N 0.899 Z: 8 6.499 1.403 0.943 0.459 0.857 0.571 CB 1.097 Z: 7 4.299 1.435 0.439 0.453 1.000 0.333 CB 0.891 Z: 6 4.484 1.521 0.276 0.465 0.800 0.600 N 1.338 Z: 8 4.167 1.454 0.417 0.560 0.714 0.429 CB 1.010 7 residues pruned to eliminate duplicates 6 1.650 1.479 0.440 0.111 0.600 0.200 CB 0.945 ? Z: 6 2.488 1.185 0.559 0.339 0.600 0.400 CA 1.197 Z: 8 3.937 1.260 0.585 0.499 0.857 0.571 CB 0.870 Z: 7 5.838 1.624 0.778 0.712 0.833 0.667 CB 0.818 7 residues pruned to eliminate duplicates Z: 7 2.324 1.482 0.605 0.248 0.500 0.333 CB 1.066 Z: 6 3.470 1.802 -0.310 0.465 1.000 0.800 N 1.294 Z: 11 3.866 1.365 0.523 0.222 0.800 0.400 CB 1.018 Z: 7 10.000 1.685 0.633 0.446 1.000 0.167 N 1.568 7 1.862 1.518 0.848 0.108 0.500 0.500 CB 0.891 ? Z: 13 4.327 1.782 0.377 0.201 0.500 0.250 O 1.452 9 residues pruned to eliminate duplicates Z: 7 4.739 1.621 0.787 0.245 0.667 0.667 N 1.344 Z: 7 2.693 1.337 0.473 0.300 0.667 0.333 O 1.046 Z: 6 3.590 1.401 0.159 0.540 0.800 0.600 CB 1.188 Z: 10 2.281 1.595 0.571 0.281 0.444 0.222 CB 0.875 Z: 8 3.439 1.562 0.379 0.302 0.714 0.286 CB 1.054 Z: 9 2.572 1.571 0.395 0.251 0.500 0.250 CB 1.105 Using tripeptides from previous cycle as seeds Z: 7 2.008 1.279 0.414 0.295 0.500 0.167 N 1.140 Z: 7 3.803 1.342 0.815 0.404 0.667 0.333 CB 1.057 Z: 6 2.195 1.500 -0.066 0.537 1.000 0.800 CB 0.675 6 residues pruned to eliminate duplicates Z: 12 6.092 1.745 0.422 0.428 0.818 0.455 CB 0.975 10 residues pruned to eliminate duplicates Z: 7 3.332 1.415 0.135 0.324 0.833 0.500 CB 1.235 Z: 6 5.222 1.336 0.729 0.513 1.000 0.400 N 0.998 Z: 6 7.375 1.719 1.239 0.629 0.600 0.600 CB 1.266 Z: 6 4.717 1.414 0.368 0.418 1.000 0.400 CB 1.187 6 residues pruned to eliminate duplicates Z: 9 4.859 1.699 0.600 0.376 0.625 0.000 CB 1.155 Z: 7 3.113 1.491 0.350 0.390 0.833 0.667 CB 0.852 13 residues pruned to eliminate duplicates Z: 8 6.007 1.623 0.688 0.453 0.857 0.571 CB 1.014 9 residues pruned to eliminate duplicates Z: 8 5.720 1.374 0.603 0.726 1.000 0.714 CB 0.801 Z: 9 3.747 1.351 0.181 0.623 0.875 0.375 CB 0.845 8 residues pruned to eliminate duplicates Z: 7 6.671 1.579 0.556 0.613 0.833 0.500 CB 1.195 7 residues pruned to eliminate duplicates Z: 7 3.873 1.543 0.738 0.501 0.833 0.333 CB 0.706 Z: 7 5.687 1.399 0.883 0.649 1.000 0.500 CB 0.767 14 residues pruned to eliminate duplicates Z: 7 4.478 1.524 0.413 0.376 0.833 0.167 CB 1.163 Z: 8 4.434 1.439 0.595 0.661 0.714 0.429 CB 0.880 7 residues pruned to eliminate duplicates Z: 8 5.400 1.719 0.420 0.675 0.857 0.714 CB 0.830 8 residues pruned to eliminate duplicates Z: 6 5.533 1.788 0.656 0.584 0.800 0.400 CB 0.963 6 residues pruned to eliminate duplicates Z: 13 6.502 1.568 0.323 0.427 0.833 0.500 CB 1.171 13 residues pruned to eliminate duplicates Z: 6 4.204 1.704 0.263 0.606 1.000 1.000 CB 0.790 Z: 8 6.036 1.503 0.542 0.697 0.857 0.429 O 0.959 14 residues pruned to eliminate duplicates 6 1.963 1.506 0.164 0.393 0.600 0.400 CB 0.934 ? Z: 6 4.073 1.453 0.355 0.455 0.800 0.400 CB 1.210 Z: 9 5.134 1.611 0.526 0.668 0.750 0.500 CB 0.843 5 residues pruned to eliminate duplicates Z: 6 3.265 1.639 0.400 0.267 0.600 0.400 N 1.383 Z: 6 3.363 1.787 -0.088 0.294 0.800 0.000 O 1.452 Z: 13 8.028 1.707 0.376 0.758 0.917 0.583 CB 0.856 13 residues pruned to eliminate duplicates Z: 15 8.367 1.763 0.593 0.341 0.786 0.357 CB 1.205 15 residues pruned to eliminate duplicates Z: 15 9.259 1.834 0.287 0.537 0.786 0.571 CB 1.287 15 residues pruned to eliminate duplicates Z: 13 12.876 1.801 0.215 0.813 1.000 0.750 CB 1.294 13 residues pruned to eliminate duplicates Z: 15 9.850 1.825 0.424 0.578 1.000 0.571 CB 0.940 15 residues pruned to eliminate duplicates Z: 12 12.948 1.927 0.369 0.747 1.000 0.545 CB 1.187 12 residues pruned to eliminate duplicates Z: 12 10.146 1.854 0.462 0.658 0.909 0.455 CB 1.073 19 residues pruned to eliminate duplicates Z: 21 14.209 1.596 0.407 0.808 0.950 0.750 CB 1.139 15 residues pruned to eliminate duplicates Z: 8 11.696 2.074 0.220 0.676 1.000 0.429 CB 1.486 8 residues pruned to eliminate duplicates Z: 13 7.021 1.764 0.467 0.368 0.750 0.333 CB 1.203 13 residues pruned to eliminate duplicates Z: 11 11.758 1.984 0.387 0.381 1.000 0.300 N 1.535 16 residues pruned to eliminate duplicates Z: 7 7.650 1.367 0.589 0.711 1.000 0.667 N 1.187 Z: 9 4.859 1.348 0.665 0.415 0.750 0.500 N 1.116 9 residues pruned to eliminate duplicates Z: 8 10.412 1.805 0.487 0.771 1.000 0.571 CB 1.154 15 residues pruned to eliminate duplicates Z: 11 7.296 1.661 0.300 0.677 0.800 0.300 CB 1.135 11 residues pruned to eliminate duplicates Z: 7 10.609 1.928 0.322 0.641 1.000 0.500 CB 1.490 7 residues pruned to eliminate duplicates Z: 8 10.909 1.880 0.164 0.797 1.000 0.857 CB 1.453 8 residues pruned to eliminate duplicates Z: 8 6.450 1.842 0.402 0.422 0.714 0.429 CB 1.433 8 residues pruned to eliminate duplicates Z: 10 9.492 1.688 0.608 0.700 0.778 0.444 N 1.248 10 residues pruned to eliminate duplicates Z: 10 11.558 1.807 0.606 0.553 0.889 0.667 N 1.418 9 residues pruned to eliminate duplicates Z: 9 11.987 1.798 0.209 0.801 1.000 0.750 CB 1.499 9 residues pruned to eliminate duplicates Z: 9 9.816 1.771 0.415 0.735 0.875 0.625 CB 1.282 10 residues pruned to eliminate duplicates Z: 7 6.437 1.804 0.446 0.616 0.833 0.500 CB 1.083 11 residues pruned to eliminate duplicates Z: 7 8.334 1.760 0.576 0.797 0.833 0.667 CB 1.135 7 residues pruned to eliminate duplicates Z: 15 10.705 1.636 0.357 0.818 0.786 0.571 CB 1.245 15 residues pruned to eliminate duplicates Z: 11 8.858 1.774 0.689 0.404 0.900 0.400 CB 1.149 11 residues pruned to eliminate duplicates Z: 10 9.932 1.823 0.393 0.669 0.889 0.444 CB 1.254 10 residues pruned to eliminate duplicates Z: 10 5.378 1.845 0.229 0.495 0.667 0.444 CB 1.192 10 residues pruned to eliminate duplicates Z: 9 7.730 1.659 0.432 0.636 0.750 0.625 O 1.351 9 residues pruned to eliminate duplicates Z: 9 4.070 1.786 0.149 0.512 0.500 0.125 CB 1.386 7 residues pruned to eliminate duplicates Z: 10 6.526 1.381 0.818 0.619 0.889 0.556 CB 0.870 7 residues pruned to eliminate duplicates Z: 20 8.749 1.501 0.472 0.721 0.895 0.632 CB 0.832 20 residues pruned to eliminate duplicates Z: 10 6.525 1.931 0.340 0.330 0.778 0.222 CB 1.303 Z: 9 10.915 1.884 0.693 0.567 0.875 0.500 CB 1.295 Z: 9 10.854 1.719 0.854 0.671 0.875 0.250 CB 1.175 9 residues pruned to eliminate duplicates Z: 15 10.195 1.845 0.280 0.382 0.857 0.357 O 1.527 22 residues pruned to eliminate duplicates Z: 8 5.433 1.660 0.667 0.557 0.571 0.429 O 1.229 8 residues pruned to eliminate duplicates Z: 15 13.619 1.878 0.393 0.543 0.929 0.571 CB 1.436 12 residues pruned to eliminate duplicates Z: 8 3.599 1.508 0.369 0.432 0.714 0.286 N 0.989 8 residues pruned to eliminate duplicates Z: 14 6.866 1.910 0.177 0.252 0.692 0.231 CB 1.628 14 residues pruned to eliminate duplicates Z: 12 8.398 1.713 0.554 0.484 0.727 0.455 CB 1.330 12 residues pruned to eliminate duplicates Z: 16 9.644 1.777 0.250 0.497 0.800 0.533 CB 1.405 16 residues pruned to eliminate duplicates Z: 7 3.374 1.516 -0.135 0.463 0.833 0.667 O 1.310 Z: 6 4.853 1.400 0.448 0.498 1.000 0.400 N 1.073 5 residues pruned to eliminate duplicates Z: 7 2.431 1.229 0.050 0.658 1.000 0.167 CB 0.664 7 residues pruned to eliminate duplicates Z: 9 5.503 1.776 0.117 0.424 0.875 0.250 CB 1.213 8 residues pruned to eliminate duplicates Z: 6 3.895 1.666 0.025 0.469 1.000 0.600 CB 1.053 6 residues pruned to eliminate duplicates Z: 9 3.725 1.604 0.204 0.445 0.750 0.500 CB 0.962 6 residues pruned to eliminate duplicates 145 residues left after pruning, divided into chains as follows: A: 16 B: 7 C: 7 D: 12 E: 6 F: 8 G: 9 H: 16 I: 7 J: 11 K: 19 L: 15 M: 12 CC for partial structure against native data = 15.66 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.299, Contrast = 0.515, Connect. = 0.652 for dens.mod. cycle 1 = 0.299, Contrast = 0.596, Connect. = 0.674 for dens.mod. cycle 2 = 0.299, Contrast = 0.646, Connect. = 0.707 for dens.mod. cycle 3 = 0.299, Contrast = 0.642, Connect. = 0.713 for dens.mod. cycle 4 = 0.299, Contrast = 0.641, Connect. = 0.718 for dens.mod. cycle 5 = 0.299, Contrast = 0.638, Connect. = 0.721 for dens.mod. cycle 6 = 0.299, Contrast = 0.638, Connect. = 0.724 for dens.mod. cycle 7 = 0.299, Contrast = 0.636, Connect. = 0.726 for dens.mod. cycle 8 = 0.299, Contrast = 0.635, Connect. = 0.728 for dens.mod. cycle 9 = 0.299, Contrast = 0.633, Connect. = 0.730 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 297 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 9.188 1.687 1.181 0.570 0.750 0.625 CB 1.100 B: 8 5.698 1.853 0.590 0.508 0.571 0.571 CB 1.268 C: 7 8.286 1.795 0.595 0.750 0.833 0.333 CB 1.134 D: 12 6.563 1.877 0.051 0.466 0.818 0.636 CB 1.268 E: 9 7.878 1.676 0.420 0.707 0.875 0.625 CB 1.108 F: 8 8.350 1.872 0.240 0.501 0.857 0.429 O 1.584 G: 6 7.022 1.849 0.268 0.501 0.800 0.800 CB 1.674 H: 6 7.278 1.667 0.445 0.632 0.800 0.600 N 1.492 I: 13 5.661 1.685 0.220 0.390 0.667 0.417 O 1.340 6 residues pruned to eliminate duplicates J: 8 4.435 1.815 0.113 0.390 0.714 0.429 CB 1.305 6 1.549 1.488 0.270 0.234 0.400 0.200 CB 1.249 ? K: 7 3.215 1.503 0.577 0.660 0.667 0.333 CB 0.716 L: 8 6.649 1.726 0.471 0.701 0.857 0.286 CB 0.961 M: 9 3.870 1.573 0.377 0.276 0.750 0.375 CB 1.086 7 residues pruned to eliminate duplicates N: 9 3.427 1.687 0.517 0.175 0.625 0.625 CB 1.123 O: 7 4.510 1.380 0.136 0.650 1.000 0.667 CB 1.021 P: 14 9.275 1.633 0.850 0.647 0.615 0.462 CB 1.206 9 residues pruned to eliminate duplicates Q: 9 3.602 1.733 0.208 0.238 0.625 0.375 CB 1.319 R: 9 5.753 1.651 -0.012 0.489 0.875 0.625 N 1.441 8 residues pruned to eliminate duplicates S: 7 6.564 1.834 0.205 0.555 0.833 0.833 CB 1.379 T: 8 5.821 1.732 0.234 0.586 0.857 0.714 CB 1.106 U: 13 11.965 1.822 0.508 0.732 0.917 0.750 CB 1.113 21 residues pruned to eliminate duplicates 7 1.104 1.362 0.824 0.325 0.833 0.333 CB 0.264 ? V: 14 7.536 1.680 0.274 0.373 0.846 0.385 CB 1.321 W: 6 5.740 1.879 -0.182 0.793 1.000 0.800 CB 1.291 13 residues pruned to eliminate duplicates X: 7 5.197 1.646 0.012 0.461 1.000 0.167 CB 1.325 Y: 6 5.060 1.621 0.470 0.569 1.000 0.600 N 0.888 Z: 6 4.959 1.699 0.170 0.811 1.000 0.600 CB 0.851 Z: 7 3.178 1.345 0.602 0.238 0.667 0.167 CB 1.224 Z: 6 4.176 1.715 0.391 0.475 0.600 0.200 N 1.339 Z: 9 7.393 1.857 0.339 0.615 0.875 0.375 CB 1.078 8 residues pruned to eliminate duplicates Z: 7 9.077 1.779 0.439 0.468 1.000 0.500 N 1.496 Z: 6 9.588 1.384 1.030 0.841 1.000 0.800 CB 1.138 Z: 6 3.834 1.823 0.141 0.583 0.600 0.400 N 1.268 Z: 12 4.954 1.503 0.543 0.462 0.727 0.364 CB 0.921 Z: 6 3.032 1.609 0.461 0.373 0.600 0.400 CB 1.101 Z: 6 2.426 1.396 0.602 0.255 0.800 0.200 CB 0.803 13 residues pruned to eliminate duplicates 7 1.774 1.696 0.257 0.199 0.500 0.167 CB 0.972 ? Z: 6 3.712 1.383 0.462 0.706 0.800 0.600 CB 0.851 6 residues pruned to eliminate duplicates Z: 9 4.181 1.639 -0.156 0.522 1.000 0.250 CB 1.046 Z: 6 4.507 1.543 0.292 0.460 0.800 0.400 CB 1.316 Z: 6 4.348 1.702 -0.007 0.598 1.000 0.400 CB 1.048 Z: 10 3.336 1.578 0.103 0.191 0.778 0.333 CB 1.189 Z: 6 5.062 1.471 0.805 0.434 0.800 0.400 N 1.141 Z: 7 6.108 1.775 0.687 0.207 1.000 0.500 N 1.178 Z: 6 2.247 1.492 0.025 0.350 0.800 0.600 CB 0.967 Z: 6 2.061 1.329 0.072 0.407 0.800 0.400 CB 0.892 Z: 9 3.259 1.648 0.274 0.208 0.750 0.500 CB 1.034 Z: 8 2.628 1.245 0.559 0.274 0.714 0.571 N 0.925 6 1.630 1.463 0.374 0.252 0.400 0.200 N 1.206 ? Z: 13 9.790 1.577 0.337 0.565 1.000 0.833 CB 1.258 Z: 9 4.460 1.772 0.141 0.458 0.625 0.375 CB 1.303 Z: 7 6.072 1.684 0.635 0.484 0.667 0.333 CB 1.372 Z: 13 8.631 1.768 0.630 0.765 0.750 0.417 CB 0.911 12 residues pruned to eliminate duplicates Z: 11 5.327 1.770 0.289 0.279 0.800 0.200 CB 1.185 Z: 8 4.655 1.455 0.405 0.563 0.714 0.286 N 1.133 Z: 10 2.959 1.369 0.344 0.195 0.667 0.333 CB 1.156 Z: 7 6.168 1.295 0.534 0.672 1.000 0.833 N 1.082 Z: 7 3.646 1.734 -0.193 0.445 1.000 0.667 CB 1.126 5 residues pruned to eliminate duplicates Z: 9 4.044 1.678 0.395 0.347 0.875 0.625 CB 0.824 9 residues pruned to eliminate duplicates 6 1.416 1.175 1.054 0.143 0.600 0.400 CB 0.680 ? Z: 7 3.835 1.512 0.341 0.378 0.833 0.333 O 1.055 Z: 7 6.039 1.827 0.222 0.409 0.833 0.333 O 1.457 Z: 8 6.718 1.309 0.596 0.576 1.000 0.571 CB 1.129 Z: 8 2.351 1.244 0.684 0.074 0.714 0.429 O 1.035 Z: 8 3.941 1.593 0.450 0.207 0.714 0.571 O 1.275 Z: 6 4.413 1.081 1.069 0.642 1.000 0.600 O 0.773 Using tripeptides from previous cycle as seeds Z: 6 4.469 1.525 0.027 0.606 1.000 0.800 O 1.153 Z: 8 3.656 1.475 0.545 0.511 0.571 0.429 CB 1.050 6 residues pruned to eliminate duplicates Z: 8 7.313 1.520 0.539 0.628 0.857 0.714 CB 1.222 7 residues pruned to eliminate duplicates Z: 10 7.289 1.540 0.534 0.555 0.778 0.667 CB 1.253 9 residues pruned to eliminate duplicates Z: 9 4.244 1.596 0.303 0.387 0.625 0.625 CB 1.302 9 residues pruned to eliminate duplicates Z: 6 2.339 1.700 0.429 0.148 0.600 0.600 CB 1.108 6 residues pruned to eliminate duplicates Z: 6 3.254 1.497 0.647 0.775 0.800 0.600 CB 0.579 Z: 6 5.320 1.645 0.631 0.796 1.000 0.800 CB 0.685 3 residues pruned to eliminate duplicates Z: 7 10.650 1.709 0.956 0.803 1.000 0.500 CB 0.998 7 residues pruned to eliminate duplicates Z: 9 5.719 1.618 0.898 0.684 0.875 0.625 CB 0.636 9 residues pruned to eliminate duplicates Z: 12 6.783 1.527 0.724 0.653 0.909 0.545 CB 0.741 9 residues pruned to eliminate duplicates Z: 11 6.109 1.613 0.665 0.692 0.700 0.300 CB 0.862 12 residues pruned to eliminate duplicates Z: 12 5.987 1.614 0.519 0.690 0.727 0.545 CB 0.851 12 residues pruned to eliminate duplicates Z: 11 4.485 1.285 0.440 0.452 0.800 0.200 N 1.006 Z: 6 7.614 2.079 0.219 0.493 1.000 0.600 CB 1.354 6 residues pruned to eliminate duplicates Z: 7 6.368 1.890 0.756 0.393 0.667 0.667 CB 1.316 7 residues pruned to eliminate duplicates Z: 8 10.182 1.873 0.461 0.742 1.000 0.714 CB 1.132 16 residues pruned to eliminate duplicates Z: 7 4.518 1.545 0.410 0.649 0.667 0.333 CB 1.106 6 residues pruned to eliminate duplicates Z: 7 4.809 1.639 0.851 0.394 0.667 0.500 CB 1.086 9 residues pruned to eliminate duplicates Z: 7 8.524 1.692 0.908 0.475 1.000 0.833 CB 1.106 7 residues pruned to eliminate duplicates Z: 8 6.292 1.663 0.276 0.443 1.000 0.857 CB 1.188 7 residues pruned to eliminate duplicates Z: 6 5.205 1.499 0.440 0.766 1.000 0.400 CB 0.852 Z: 6 4.667 1.495 0.181 0.767 1.000 0.600 CB 0.932 6 residues pruned to eliminate duplicates Z: 9 5.444 1.435 0.166 0.731 1.000 0.750 CB 0.935 6 residues pruned to eliminate duplicates Z: 12 13.931 1.976 0.262 0.794 0.909 0.545 CB 1.433 14 residues pruned to eliminate duplicates Z: 14 12.882 1.765 0.268 0.778 0.923 0.692 O 1.353 13 residues pruned to eliminate duplicates Z: 10 14.517 1.941 0.506 0.749 1.000 0.667 CB 1.326 10 residues pruned to eliminate duplicates Z: 14 13.093 1.869 0.466 0.616 0.846 0.615 CB 1.403 14 residues pruned to eliminate duplicates Z: 16 11.995 1.904 0.543 0.486 0.867 0.467 CB 1.234 16 residues pruned to eliminate duplicates Z: 12 12.618 1.914 0.613 0.592 0.909 0.545 CB 1.242 12 residues pruned to eliminate duplicates Z: 18 8.980 1.838 0.407 0.409 0.765 0.235 CB 1.212 18 residues pruned to eliminate duplicates Z: 11 11.975 1.959 0.734 0.588 0.700 0.500 CB 1.464 15 residues pruned to eliminate duplicates Z: 13 16.832 1.870 0.651 0.692 0.917 0.500 CB 1.440 13 residues pruned to eliminate duplicates Z: 14 14.702 1.793 0.639 0.772 0.923 0.692 CB 1.181 13 residues pruned to eliminate duplicates Z: 13 10.137 1.782 0.719 0.603 0.667 0.333 CB 1.298 13 residues pruned to eliminate duplicates Z: 14 7.747 1.867 0.253 0.302 0.846 0.615 CB 1.353 14 residues pruned to eliminate duplicates Z: 7 9.751 1.995 0.412 0.447 1.000 0.333 CB 1.492 7 residues pruned to eliminate duplicates Z: 6 8.162 1.610 0.323 0.775 1.000 0.600 CB 1.344 Z: 7 9.420 1.604 0.539 0.728 1.000 0.667 CB 1.269 6 residues pruned to eliminate duplicates Z: 6 8.607 1.583 0.567 0.782 1.000 0.800 O 1.211 6 residues pruned to eliminate duplicates Z: 7 6.607 1.505 0.429 0.613 1.000 0.167 O 1.127 7 residues pruned to eliminate duplicates Z: 12 12.255 1.785 0.554 0.577 0.909 0.545 CB 1.361 6 residues pruned to eliminate duplicates Z: 10 12.041 1.942 0.222 0.786 0.889 0.778 CB 1.479 10 residues pruned to eliminate duplicates Z: 11 15.215 1.842 0.385 0.759 1.000 0.800 CB 1.498 11 residues pruned to eliminate duplicates Z: 8 13.976 1.875 0.282 0.831 1.000 0.857 O 1.650 9 residues pruned to eliminate duplicates Z: 8 9.382 1.877 0.458 0.622 0.714 0.571 N 1.617 7 residues pruned to eliminate duplicates Z: 9 14.830 1.895 0.297 0.808 1.000 0.750 CB 1.631 10 residues pruned to eliminate duplicates Z: 8 13.575 1.829 0.608 0.799 1.000 0.714 CB 1.343 8 residues pruned to eliminate duplicates Z: 8 13.221 1.856 0.431 0.723 1.000 1.000 CB 1.539 8 residues pruned to eliminate duplicates Z: 10 13.860 1.852 0.605 0.724 0.889 0.889 CB 1.429 11 residues pruned to eliminate duplicates Z: 7 7.781 1.716 0.927 0.885 1.000 0.667 CB 0.694 Z: 6 5.611 1.746 0.769 0.677 0.600 0.400 CB 1.151 6 residues pruned to eliminate duplicates Z: 14 11.540 1.644 0.502 0.878 0.923 0.615 CB 1.018 8 residues pruned to eliminate duplicates Z: 6 3.476 1.388 0.469 0.678 0.800 0.800 O 0.809 6 residues pruned to eliminate duplicates Z: 10 6.676 1.721 0.686 0.678 0.667 0.222 CB 0.976 10 residues pruned to eliminate duplicates Z: 14 6.996 1.840 0.404 0.520 0.615 0.538 CB 1.196 24 residues pruned to eliminate duplicates Z: 7 6.746 1.723 0.439 0.830 0.833 0.667 CB 1.002 6 residues pruned to eliminate duplicates Z: 6 6.615 1.850 0.343 0.799 1.000 0.600 CB 0.917 6 residues pruned to eliminate duplicates Z: 13 9.125 1.806 0.164 0.475 0.833 0.250 N 1.543 11 residues pruned to eliminate duplicates Z: 9 4.376 1.319 0.607 0.564 0.875 0.500 CB 0.784 8 residues pruned to eliminate duplicates Z: 9 4.562 1.228 0.548 0.605 0.875 0.875 CB 0.878 8 residues pruned to eliminate duplicates Z: 6 3.366 1.192 0.977 0.786 1.000 1.000 CB 0.497 4 residues pruned to eliminate duplicates Z: 9 3.563 1.987 0.049 0.312 0.750 0.250 CB 0.993 Z: 7 3.488 2.012 -0.259 0.646 0.667 0.167 CB 1.250 16 residues pruned to eliminate duplicates Z: 16 9.569 1.943 0.320 0.373 0.800 0.533 CB 1.380 27 residues pruned to eliminate duplicates Z: 8 14.504 1.905 0.760 0.875 1.000 0.571 CB 1.189 12 residues pruned to eliminate duplicates Z: 11 8.238 1.735 0.545 0.711 0.700 0.700 CB 1.146 9 residues pruned to eliminate duplicates Z: 8 12.797 1.971 0.246 0.831 1.000 0.857 CB 1.479 8 residues pruned to eliminate duplicates Z: 11 13.363 1.960 0.292 0.669 0.900 0.600 N 1.586 7 residues pruned to eliminate duplicates Z: 7 10.299 1.954 0.423 0.740 1.000 0.833 CB 1.220 8 residues pruned to eliminate duplicates Z: 6 7.070 1.601 0.499 0.480 1.000 0.400 O 1.344 6 residues pruned to eliminate duplicates Z: 17 12.141 1.933 0.338 0.538 0.875 0.438 CB 1.292 16 residues pruned to eliminate duplicates 142 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 10 D: 7 E: 7 F: 11 G: 7 H: 8 I: 13 J: 16 K: 7 L: 10 M: 19 N: 14 CC for partial structure against native data = 14.34 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.299, Contrast = 0.509, Connect. = 0.649 for dens.mod. cycle 1 = 0.299, Contrast = 0.594, Connect. = 0.676 for dens.mod. cycle 2 = 0.299, Contrast = 0.641, Connect. = 0.707 for dens.mod. cycle 3 = 0.299, Contrast = 0.639, Connect. = 0.713 for dens.mod. cycle 4 = 0.299, Contrast = 0.636, Connect. = 0.717 for dens.mod. cycle 5 = 0.299, Contrast = 0.635, Connect. = 0.721 for dens.mod. cycle 6 = 0.299, Contrast = 0.634, Connect. = 0.724 for dens.mod. cycle 7 = 0.299, Contrast = 0.634, Connect. = 0.727 for dens.mod. cycle 8 = 0.299, Contrast = 0.632, Connect. = 0.729 for dens.mod. cycle 9 = 0.299, Contrast = 0.631, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1039 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: 12 6.811 1.801 0.219 0.797 0.818 0.455 CB 0.882 B: 12 9.159 1.803 0.660 0.827 0.909 0.727 CB 0.765 12 residues pruned to eliminate duplicates C: 13 17.011 1.880 0.554 0.748 0.917 0.583 CB 1.468 D: 9 13.726 2.003 0.442 0.537 1.000 0.750 N 1.620 E: 14 7.292 1.802 0.419 0.436 0.692 0.308 CB 1.221 F: 10 4.129 1.525 0.495 0.321 0.778 0.556 CB 0.946 G: 10 8.146 1.780 0.292 0.513 0.778 0.444 CB 1.498 10 residues pruned to eliminate duplicates H: 9 8.274 1.825 0.314 0.567 1.000 0.875 CB 1.143 I: 11 5.858 1.727 0.086 0.455 0.900 0.300 N 1.149 J: 16 8.833 1.854 0.269 0.388 0.733 0.467 CB 1.489 10 residues pruned to eliminate duplicates K: 7 6.237 1.678 0.370 0.514 0.833 0.500 CB 1.311 10 residues pruned to eliminate duplicates L: 6 6.901 1.896 0.194 0.622 1.000 0.400 CB 1.215 M: 7 4.132 1.789 0.317 0.386 0.667 0.667 N 1.212 N: 13 15.735 1.739 0.485 0.888 1.000 0.833 CB 1.268 12 residues pruned to eliminate duplicates O: 9 2.954 1.655 -0.203 0.339 0.750 0.250 CB 1.259 P: 7 4.656 1.537 0.422 0.745 0.667 0.667 N 1.049 Q: 8 7.629 1.723 0.164 0.641 1.000 0.714 N 1.259 R: 9 7.807 1.756 0.487 0.516 0.875 0.625 CB 1.189 S: 7 3.623 1.616 0.340 0.271 0.667 0.000 O 1.329 7 residues pruned to eliminate duplicates T: 11 6.057 1.774 0.279 0.250 0.800 0.400 N 1.406 11 residues pruned to eliminate duplicates U: 6 4.101 1.655 0.199 0.472 0.800 0.400 N 1.189 6 residues pruned to eliminate duplicates V: 10 3.498 1.566 0.303 0.245 0.667 0.444 CB 1.150 W: 7 5.424 1.590 0.339 0.546 0.833 0.667 CB 1.192 X: 7 4.778 1.895 0.565 0.309 0.500 0.333 CB 1.626 Y: 10 8.762 1.829 0.337 0.458 0.889 0.444 CB 1.403 17 residues pruned to eliminate duplicates Z: 11 8.337 1.855 0.286 0.563 0.800 0.400 CB 1.300 11 residues pruned to eliminate duplicates Z: 6 5.327 1.923 -0.105 0.523 1.000 1.000 CB 1.353 6 residues pruned to eliminate duplicates Z: 9 4.464 1.626 0.250 0.234 0.750 0.375 CB 1.411 Z: 11 8.364 1.805 0.425 0.382 0.800 0.300 N 1.457 Z: 6 4.371 1.561 0.311 0.414 0.800 0.800 N 1.306 Z: 6 8.577 1.839 0.748 0.667 0.800 0.800 CB 1.278 6 residues pruned to eliminate duplicates Z: 12 12.453 1.853 0.511 0.884 1.000 0.636 CB 0.969 12 residues pruned to eliminate duplicates Z: 12 9.640 1.794 0.546 0.496 0.818 0.455 N 1.287 12 residues pruned to eliminate duplicates Z: 7 3.892 1.606 0.227 0.352 0.833 0.667 CB 1.135 4 residues pruned to eliminate duplicates Z: 8 4.889 1.812 0.065 0.476 0.857 0.286 CB 1.145 Z: 6 2.394 1.553 0.124 0.280 0.600 0.600 CB 1.310 Z: 6 3.564 1.480 0.302 0.419 0.800 0.400 CB 1.125 Z: 9 7.664 1.752 0.467 0.453 0.875 0.750 N 1.264 9 residues pruned to eliminate duplicates Z: 6 4.665 1.825 0.016 0.597 0.800 0.400 N 1.283 Z: 8 3.804 1.772 -0.107 0.573 1.000 0.857 CB 0.846 Z: 13 6.969 1.732 0.434 0.445 0.750 0.250 CB 1.142 Z: 13 11.038 1.752 0.280 0.791 0.917 0.667 O 1.201 13 residues pruned to eliminate duplicates Z: 6 4.695 1.671 0.244 0.395 0.800 0.600 CB 1.411 Z: 7 4.239 1.587 -0.177 0.569 1.000 0.500 C 1.239 Z: 10 3.554 1.494 0.441 0.224 0.667 0.222 CB 1.139 Z: 13 8.255 1.743 0.517 0.741 0.917 0.500 CB 0.792 13 residues pruned to eliminate duplicates Z: 6 3.712 1.591 0.189 0.431 0.800 0.200 CB 1.177 6 residues pruned to eliminate duplicates Z: 7 3.590 1.623 0.175 0.493 0.667 0.333 CB 1.161 7 residues pruned to eliminate duplicates Z: 9 4.748 1.779 0.381 0.285 0.625 0.375 O 1.393 9 residues pruned to eliminate duplicates Z: 9 6.431 1.841 0.334 0.403 0.875 0.500 CB 1.172 9 residues pruned to eliminate duplicates Z: 6 4.766 1.878 -0.186 0.619 0.800 0.600 N 1.558 Z: 8 2.503 1.265 0.058 0.548 0.714 0.571 N 0.945 Z: 7 5.601 1.658 0.419 0.349 0.833 0.333 O 1.373 6 residues pruned to eliminate duplicates Z: 6 3.638 1.428 0.455 0.334 0.800 0.800 N 1.174 Z: 11 5.308 1.739 0.636 0.433 0.600 0.300 CB 1.054 11 residues pruned to eliminate duplicates Z: 10 2.061 1.401 0.372 0.078 0.667 0.111 CB 0.927 6 1.106 1.561 0.253 0.100 0.400 0.400 N 1.054 ? Z: 7 3.154 1.483 0.311 0.207 0.667 0.500 CA 1.405 Z: 6 3.471 1.204 0.393 0.657 1.000 0.800 O 0.800 Z: 7 3.246 1.443 0.578 0.248 0.667 0.500 N 1.166 7 residues pruned to eliminate duplicates Z: 8 11.156 1.858 0.467 0.664 1.000 0.571 CB 1.328 Z: 8 4.273 1.269 0.147 0.633 1.000 0.857 CB 0.979 Z: 6 4.522 1.688 0.006 0.298 1.000 0.600 N 1.491 6 1.851 1.406 0.321 0.295 0.600 0.400 CB 0.935 ? Z: 8 4.262 1.822 0.070 0.306 0.714 0.429 CB 1.437 8 residues pruned to eliminate duplicates Z: 7 2.298 1.427 0.412 0.378 0.500 0.333 CB 1.060 Z: 7 2.680 1.424 0.385 0.481 0.667 0.333 CB 0.848 Z: 6 8.785 1.910 0.646 0.341 1.000 0.600 N 1.486 Z: 11 3.943 1.675 -0.071 0.304 0.700 0.300 CB 1.424 Z: 6 2.704 1.465 0.357 0.311 0.600 0.600 CB 1.250 Z: 6 3.188 1.370 0.372 0.293 0.800 0.600 C 1.196 Z: 9 3.701 1.616 0.193 0.328 0.875 0.375 CB 0.937 Z: 9 6.543 1.798 0.362 0.538 0.750 0.375 CB 1.214 9 residues pruned to eliminate duplicates 7 1.790 1.652 -0.153 0.083 0.667 0.500 N 1.344 ? 6 1.455 1.379 0.417 0.235 0.600 0.600 CB 0.755 ? Z: 6 4.060 1.499 0.191 0.676 0.800 0.600 CB 1.080 5 residues pruned to eliminate duplicates Z: 9 7.417 1.653 0.193 0.701 0.875 0.625 CB 1.264 10 residues pruned to eliminate duplicates Z: 7 2.261 1.215 0.440 0.386 0.667 0.667 N 0.893 Z: 6 2.603 1.335 0.499 0.289 0.800 0.600 N 0.922 Z: 6 4.571 1.448 0.385 0.293 1.000 0.600 O 1.284 Z: 6 2.432 1.272 0.608 0.369 0.600 0.400 CB 1.020 Z: 14 4.752 1.529 0.088 0.375 0.769 0.462 CB 1.177 Z: 10 7.151 1.873 0.045 0.485 0.889 0.444 CB 1.391 Z: 6 2.550 1.358 1.309 0.304 0.800 0.400 CB 0.565 8 1.516 1.217 0.469 0.302 0.429 0.286 O 0.933 ? Using tripeptides from previous cycle as seeds Z: 8 4.965 1.796 -0.199 0.628 1.000 0.143 CB 1.156 6 residues pruned to eliminate duplicates Z: 6 4.157 1.562 0.421 0.456 0.800 0.400 CB 1.094 7 residues pruned to eliminate duplicates Z: 8 2.193 1.040 0.445 0.412 0.857 0.429 N 0.705 Z: 7 4.301 1.559 0.237 0.614 0.667 0.667 N 1.226 6 residues pruned to eliminate duplicates Z: 8 6.691 1.496 0.573 0.648 0.857 0.714 N 1.092 8 residues pruned to eliminate duplicates Z: 7 7.178 1.616 0.307 0.607 1.000 0.667 CB 1.253 8 residues pruned to eliminate duplicates Z: 8 9.216 1.619 0.243 0.740 1.000 0.857 CB 1.396 7 residues pruned to eliminate duplicates Z: 6 8.623 1.822 0.193 0.604 1.000 0.800 N 1.607 6 residues pruned to eliminate duplicates Z: 7 9.043 1.830 0.457 0.836 1.000 1.000 CB 1.037 Z: 6 5.239 1.842 0.494 0.690 1.000 0.600 CB 0.715 6 residues pruned to eliminate duplicates Z: 8 4.484 1.632 0.563 0.436 0.857 0.286 CB 0.828 8 residues pruned to eliminate duplicates Z: 6 4.383 1.661 1.017 0.538 0.800 0.200 CB 0.705 6 residues pruned to eliminate duplicates Z: 6 3.699 1.669 0.559 0.449 0.800 0.200 CB 0.837 Z: 9 7.524 1.672 0.728 0.761 0.875 0.625 CB 0.835 12 residues pruned to eliminate duplicates Z: 13 5.985 1.618 0.468 0.683 0.750 0.500 CB 0.820 13 residues pruned to eliminate duplicates Z: 10 5.689 1.675 0.365 0.511 0.667 0.222 N 1.231 Z: 7 2.019 1.239 0.480 0.132 0.833 0.167 CB 0.854 Z: 6 2.975 1.825 0.464 0.281 0.600 0.400 CB 1.063 6 residues pruned to eliminate duplicates Z: 9 6.657 1.846 0.615 0.312 0.750 0.500 CB 1.297 9 residues pruned to eliminate duplicates Z: 10 10.202 1.779 0.641 0.578 0.889 0.556 CB 1.215 21 residues pruned to eliminate duplicates Z: 6 10.122 1.857 0.607 0.492 1.000 0.800 CB 1.530 4 residues pruned to eliminate duplicates Z: 7 7.166 1.722 0.472 0.457 0.833 0.667 O 1.448 7 residues pruned to eliminate duplicates Z: 9 12.508 1.866 0.417 0.690 1.000 0.750 CB 1.406 11 residues pruned to eliminate duplicates Z: 14 14.077 1.847 0.244 0.725 1.000 0.615 O 1.387 14 residues pruned to eliminate duplicates Z: 14 8.858 1.880 0.407 0.510 0.769 0.385 CB 1.196 14 residues pruned to eliminate duplicates Z: 14 10.448 1.819 0.139 0.542 1.000 0.692 CB 1.343 14 residues pruned to eliminate duplicates Z: 15 6.260 1.758 0.187 0.365 0.786 0.571 CB 1.180 15 residues pruned to eliminate duplicates Z: 14 8.180 1.876 0.339 0.485 0.769 0.385 CB 1.192 14 residues pruned to eliminate duplicates Z: 16 13.730 1.922 0.570 0.610 0.867 0.467 CB 1.221 13 residues pruned to eliminate duplicates Z: 12 17.393 1.866 0.789 0.835 0.909 0.909 CB 1.294 13 residues pruned to eliminate duplicates Z: 14 16.663 1.733 0.484 0.810 1.000 0.769 CB 1.371 12 residues pruned to eliminate duplicates Z: 14 16.210 1.760 0.492 0.873 1.000 0.769 CB 1.247 14 residues pruned to eliminate duplicates Z: 13 19.738 1.877 0.644 0.861 1.000 0.833 CB 1.357 14 residues pruned to eliminate duplicates Z: 7 7.789 1.724 0.300 0.626 0.833 0.833 CB 1.512 Z: 7 8.690 1.635 0.376 0.682 1.000 0.667 CB 1.334 7 residues pruned to eliminate duplicates Z: 7 8.286 1.656 0.444 0.644 0.833 0.333 N 1.484 7 residues pruned to eliminate duplicates Z: 8 7.474 1.468 0.544 0.791 1.000 0.714 N 0.966 7 residues pruned to eliminate duplicates Z: 7 8.809 1.783 0.073 0.843 1.000 0.833 O 1.400 5 residues pruned to eliminate duplicates Z: 7 8.409 1.746 -0.012 0.862 1.000 1.000 CB 1.461 7 residues pruned to eliminate duplicates Z: 9 8.042 1.758 -0.067 0.825 0.875 0.875 CB 1.494 9 residues pruned to eliminate duplicates Z: 9 8.744 1.828 0.258 0.609 0.875 0.625 CB 1.385 10 residues pruned to eliminate duplicates Z: 8 7.909 1.641 0.166 0.841 0.857 0.857 CB 1.359 8 residues pruned to eliminate duplicates Z: 7 4.126 1.430 0.367 0.749 0.833 0.500 CB 0.828 7 residues pruned to eliminate duplicates Z: 12 7.603 1.738 0.556 0.396 0.727 0.364 CB 1.301 Z: 13 5.990 1.658 0.181 0.682 0.833 0.500 CB 0.897 13 residues pruned to eliminate duplicates Z: 11 7.583 2.012 0.217 0.518 0.700 0.500 CB 1.374 10 residues pruned to eliminate duplicates Z: 11 6.838 1.667 0.595 0.707 0.800 0.500 CB 0.842 11 residues pruned to eliminate duplicates Z: 14 12.682 1.782 0.927 0.464 0.769 0.462 CB 1.381 29 residues pruned to eliminate duplicates Z: 6 4.381 1.726 0.374 0.804 0.800 0.800 O 0.792 6 residues pruned to eliminate duplicates Z: 12 9.890 1.722 0.708 0.360 0.909 0.273 N 1.297 12 residues pruned to eliminate duplicates Z: 12 10.931 1.887 0.682 0.585 0.818 0.455 CB 1.170 10 residues pruned to eliminate duplicates Z: 7 5.182 1.790 0.283 0.768 1.000 0.333 CB 0.726 Z: 8 7.518 1.745 0.464 0.750 0.857 0.571 CB 1.038 15 residues pruned to eliminate duplicates Z: 6 2.594 1.802 0.387 0.360 0.800 0.200 N 0.675 Z: 6 4.025 1.320 0.475 0.707 1.000 0.600 CB 0.766 Z: 8 7.178 1.773 0.400 0.828 1.000 0.571 CB 0.823 Z: 7 9.480 1.792 0.369 0.853 1.000 0.833 O 1.166 8 residues pruned to eliminate duplicates Z: 7 9.257 2.037 0.181 0.870 1.000 0.833 CB 1.146 6 residues pruned to eliminate duplicates Z: 9 4.244 1.701 0.300 0.650 0.750 0.625 CB 0.787 9 residues pruned to eliminate duplicates Z: 11 11.883 1.936 0.313 0.587 0.900 0.600 CB 1.511 17 residues pruned to eliminate duplicates Z: 7 8.260 1.986 0.080 0.637 1.000 0.167 CB 1.383 7 residues pruned to eliminate duplicates Z: 9 8.910 1.976 0.200 0.655 0.875 0.625 N 1.315 10 residues pruned to eliminate duplicates 127 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 8 D: 8 E: 10 F: 10 G: 17 H: 8 I: 8 J: 14 K: 6 L: 25 CC for partial structure against native data = 11.82 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.299, Contrast = 0.496, Connect. = 0.647 for dens.mod. cycle 1 = 0.299, Contrast = 0.590, Connect. = 0.665 for dens.mod. cycle 2 = 0.299, Contrast = 0.636, Connect. = 0.698 for dens.mod. cycle 3 = 0.299, Contrast = 0.635, Connect. = 0.706 for dens.mod. cycle 4 = 0.299, Contrast = 0.635, Connect. = 0.712 for dens.mod. cycle 5 = 0.299, Contrast = 0.633, Connect. = 0.716 for dens.mod. cycle 6 = 0.299, Contrast = 0.632, Connect. = 0.719 for dens.mod. cycle 7 = 0.299, Contrast = 0.629, Connect. = 0.722 for dens.mod. cycle 8 = 0.299, Contrast = 0.629, Connect. = 0.723 for dens.mod. cycle 9 = 0.299, Contrast = 0.627, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1064 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: 8 7.364 1.858 0.377 0.399 1.000 0.571 N 1.211 B: 9 15.389 2.033 0.658 0.580 0.875 0.750 N 1.707 C: 13 12.058 1.838 0.485 0.830 0.833 0.667 CB 1.151 D: 7 7.676 2.304 -0.246 0.754 0.833 0.833 O 1.726 7 residues pruned to eliminate duplicates E: 8 14.539 1.928 0.560 0.773 1.000 0.714 O 1.435 7 residues pruned to eliminate duplicates F: 8 7.856 1.723 0.720 0.755 1.000 0.571 CB 0.798 G: 11 8.993 1.937 0.486 0.697 0.600 0.500 CB 1.375 11 residues pruned to eliminate duplicates H: 11 6.588 1.889 0.071 0.461 0.800 0.500 CB 1.339 I: 10 5.938 1.810 0.617 0.288 0.556 0.333 CB 1.545 J: 12 8.016 1.896 0.462 0.320 0.727 0.364 CB 1.461 12 residues pruned to eliminate duplicates K: 11 11.565 1.895 0.435 0.642 0.900 0.500 CB 1.310 8 residues pruned to eliminate duplicates L: 7 6.297 1.746 0.110 0.436 1.000 0.500 CB 1.416 M: 10 6.960 1.782 0.098 0.687 0.667 0.556 CB 1.498 N: 10 9.926 1.859 0.368 0.423 1.000 0.444 CB 1.410 O: 12 8.013 1.750 0.551 0.336 0.636 0.364 CB 1.672 12 residues pruned to eliminate duplicates P: 6 10.062 2.247 0.177 0.577 1.000 0.600 O 1.578 Q: 8 4.150 1.828 0.299 0.367 0.571 0.429 CB 1.333 R: 12 9.440 1.834 0.512 0.448 0.818 0.455 CB 1.323 10 residues pruned to eliminate duplicates S: 7 3.568 1.435 0.380 0.655 0.667 0.500 CB 0.955 T: 14 7.504 1.777 0.695 0.772 0.769 0.692 CB 0.706 U: 8 5.104 1.698 0.595 0.273 0.714 0.571 CB 1.290 V: 10 13.484 2.013 0.363 0.728 0.889 0.667 CB 1.501 10 residues pruned to eliminate duplicates W: 8 4.905 1.819 0.292 0.600 0.714 0.429 CB 1.004 X: 11 5.551 1.706 0.160 0.518 0.800 0.500 CB 1.089 22 residues pruned to eliminate duplicates Y: 6 2.441 1.565 0.190 0.298 0.600 0.600 CB 1.225 Z: 11 3.462 1.487 0.167 0.215 0.800 0.500 CB 1.102 6 residues pruned to eliminate duplicates Z: 7 5.531 1.793 0.404 0.469 0.667 0.333 CB 1.389 7 residues pruned to eliminate duplicates Z: 7 4.998 1.830 0.228 0.459 0.833 0.833 CB 1.137 Z: 8 5.109 1.995 0.007 0.743 0.571 0.571 O 1.354 8 residues pruned to eliminate duplicates Z: 8 9.490 1.854 0.521 0.667 1.000 0.571 CB 1.090 Z: 7 7.295 1.826 0.132 0.582 1.000 0.333 N 1.332 Z: 12 12.600 1.903 0.503 0.752 0.727 0.727 CB 1.458 12 residues pruned to eliminate duplicates Z: 6 6.467 1.611 0.078 0.841 1.000 0.600 N 1.242 Z: 9 4.510 1.600 0.098 0.391 0.750 0.625 CB 1.358 6 residues pruned to eliminate duplicates 6 1.746 1.422 0.696 0.186 0.600 0.400 CB 0.786 ? Z: 8 6.588 1.574 0.283 0.660 1.000 0.714 CB 1.063 Z: 13 10.643 1.851 0.650 0.818 1.000 0.667 CB 0.763 13 residues pruned to eliminate duplicates Z: 11 3.957 1.415 0.643 0.313 0.600 0.400 CB 1.103 Z: 7 8.710 1.937 1.055 0.704 1.000 0.667 CB 0.742 7 residues pruned to eliminate duplicates Z: 6 6.562 1.566 0.572 0.666 1.000 0.600 CB 1.022 Z: 6 5.800 1.687 -0.027 0.633 1.000 1.000 CB 1.396 Z: 8 3.711 1.535 0.030 0.493 0.714 0.429 N 1.251 Z: 13 6.350 1.696 0.287 0.404 0.667 0.417 CB 1.393 Z: 7 6.079 1.571 0.536 0.373 0.833 0.667 CB 1.413 Z: 6 6.041 1.303 0.515 0.780 1.000 0.800 O 1.069 Z: 6 4.354 1.497 0.247 0.509 1.000 0.200 CB 1.034 Z: 12 3.697 1.677 0.060 0.364 0.636 0.273 CB 1.141 Z: 11 4.699 1.682 0.103 0.499 1.000 0.700 CB 0.802 Z: 13 12.042 1.866 0.467 0.785 0.833 0.667 CB 1.186 13 residues pruned to eliminate duplicates Z: 9 3.511 1.598 0.703 0.221 0.750 0.500 N 0.843 Z: 11 2.412 1.587 0.245 0.188 0.700 0.200 CB 0.802 Z: 6 5.132 1.668 -0.025 0.673 1.000 0.200 O 1.203 6 1.147 1.133 0.317 0.335 0.600 0.200 CB 0.686 ? Z: 12 5.697 1.634 0.443 0.431 0.818 0.364 CB 0.957 6 0.851 1.271 0.053 0.371 0.600 0.200 CB 0.544 ? Z: 12 10.246 1.928 0.198 0.576 0.909 0.545 CB 1.367 Z: 6 5.338 1.475 0.167 0.644 1.000 0.600 O 1.212 Z: 10 2.633 1.505 0.158 0.244 0.667 0.444 CB 1.016 3 residues pruned to eliminate duplicates Z: 10 15.166 2.030 0.511 0.771 1.000 0.556 CB 1.297 27 residues pruned to eliminate duplicates Z: 9 3.625 1.660 0.355 0.292 0.750 0.375 CB 0.959 Z: 9 3.492 1.386 0.218 0.376 0.750 0.500 O 1.113 Z: 10 4.950 1.724 0.282 0.326 0.667 0.333 N 1.355 8 residues pruned to eliminate duplicates Z: 9 3.142 1.673 -0.039 0.425 0.625 0.375 CB 1.195 9 residues pruned to eliminate duplicates Z: 7 2.349 1.362 0.561 0.243 0.500 0.333 N 1.215 Z: 13 5.520 1.622 0.578 0.245 0.750 0.167 CB 1.114 Z: 8 3.509 1.421 0.152 0.508 0.714 0.429 CB 1.125 Z: 6 3.496 1.378 0.463 0.424 0.800 0.600 O 1.049 6 0.871 1.169 -0.101 0.298 0.600 0.400 CB 0.774 ? Z: 9 3.769 1.756 0.513 0.331 0.625 0.250 N 0.965 Z: 6 2.693 1.240 0.757 0.277 0.800 0.600 CB 0.889 Z: 7 4.519 1.730 0.529 0.353 0.667 0.333 CB 1.227 7 residues pruned to eliminate duplicates Z: 14 8.918 1.942 0.134 0.527 0.769 0.462 CB 1.422 14 residues pruned to eliminate duplicates Z: 8 2.082 1.579 0.143 0.071 0.571 0.286 N 1.336 Z: 7 3.006 1.529 -0.042 0.351 0.833 0.500 N 1.181 Z: 10 4.801 1.356 0.249 0.400 0.889 0.556 O 1.181 Z: 8 5.064 1.246 0.432 0.680 0.857 0.714 N 1.060 Using tripeptides from previous cycle as seeds Z: 7 4.376 1.371 0.497 0.670 1.000 0.667 CB 0.744 Z: 6 4.971 1.332 1.153 0.241 1.000 0.400 N 1.046 23 residues pruned to eliminate duplicates Z: 7 3.331 1.443 0.492 0.262 0.833 0.500 O 0.995 7 residues pruned to eliminate duplicates Z: 11 4.618 1.567 0.258 0.269 0.900 0.400 CB 1.071 9 residues pruned to eliminate duplicates Z: 9 6.576 1.576 0.116 0.779 1.000 0.750 CB 1.034 8 residues pruned to eliminate duplicates Z: 7 5.170 1.438 0.516 0.749 0.833 0.333 N 0.930 7 residues pruned to eliminate duplicates Z: 8 4.917 1.598 0.431 0.499 0.714 0.286 CB 1.139 8 residues pruned to eliminate duplicates Z: 6 4.984 1.836 -0.062 0.467 1.000 0.400 CB 1.339 6 residues pruned to eliminate duplicates Z: 8 4.748 1.842 0.087 0.326 0.857 0.429 CB 1.266 Z: 7 4.370 1.590 0.541 0.543 0.667 0.500 CB 1.048 7 residues pruned to eliminate duplicates Z: 8 3.976 1.666 0.407 0.403 0.714 0.571 CB 0.994 8 residues pruned to eliminate duplicates Z: 9 5.288 1.836 0.542 0.437 0.750 0.375 CB 0.940 Z: 10 7.097 1.727 0.812 0.753 0.778 0.444 CB 0.775 17 residues pruned to eliminate duplicates Z: 6 4.966 1.612 0.763 0.714 0.800 0.400 CB 0.805 6 residues pruned to eliminate duplicates Z: 11 8.523 1.650 0.870 0.659 0.800 0.400 CB 0.942 9 residues pruned to eliminate duplicates Z: 13 6.878 1.496 0.808 0.565 0.667 0.417 CB 1.034 13 residues pruned to eliminate duplicates Z: 6 3.624 1.781 0.092 0.505 0.800 0.400 CB 1.037 6 residues pruned to eliminate duplicates Z: 8 6.691 1.790 0.148 0.641 1.000 0.857 CB 1.079 12 residues pruned to eliminate duplicates Z: 7 2.874 1.571 0.093 0.252 0.833 0.333 CB 1.090 6 residues pruned to eliminate duplicates Z: 7 3.229 1.466 0.379 0.378 0.833 0.500 O 0.891 Z: 8 7.516 2.242 0.027 0.626 0.714 0.429 CB 1.534 8 residues pruned to eliminate duplicates Z: 14 8.358 1.957 0.202 0.342 0.769 0.462 CB 1.521 14 residues pruned to eliminate duplicates Z: 8 7.361 2.057 0.025 0.617 0.714 0.286 CB 1.654 8 residues pruned to eliminate duplicates Z: 13 9.630 1.887 0.644 0.410 0.667 0.250 O 1.476 13 residues pruned to eliminate duplicates Z: 7 12.670 2.306 0.407 0.556 0.833 0.500 N 1.813 7 residues pruned to eliminate duplicates Z: 9 13.871 2.124 0.550 0.670 0.750 0.375 N 1.697 9 residues pruned to eliminate duplicates Z: 14 9.383 1.919 0.204 0.503 0.923 0.692 CB 1.216 15 residues pruned to eliminate duplicates Z: 12 15.285 2.001 0.416 0.825 0.818 0.818 CB 1.501 13 residues pruned to eliminate duplicates Z: 12 11.247 1.889 0.519 0.724 0.636 0.455 CB 1.517 12 residues pruned to eliminate duplicates Z: 15 15.144 1.956 0.417 0.655 0.857 0.643 CB 1.475 12 residues pruned to eliminate duplicates Z: 13 16.709 1.890 0.476 0.794 0.917 0.750 CB 1.459 13 residues pruned to eliminate duplicates Z: 6 4.341 1.535 0.179 0.737 0.800 0.600 CB 1.084 Z: 9 7.590 1.432 0.445 0.755 0.875 0.750 CB 1.180 6 residues pruned to eliminate duplicates Z: 8 5.689 1.666 0.061 0.710 1.000 0.714 CB 1.006 8 residues pruned to eliminate duplicates Z: 7 9.012 1.681 0.402 0.738 1.000 0.667 CB 1.262 7 residues pruned to eliminate duplicates Z: 7 6.322 1.866 0.435 0.498 0.833 0.667 CB 1.159 7 residues pruned to eliminate duplicates Z: 9 4.789 1.448 0.193 0.539 0.875 0.750 CB 1.078 Z: 9 8.755 1.553 0.311 0.828 1.000 0.625 N 1.144 8 residues pruned to eliminate duplicates Z: 11 7.880 1.489 0.189 0.754 0.900 0.700 CB 1.247 11 residues pruned to eliminate duplicates Z: 10 7.890 1.532 0.283 0.726 1.000 0.556 N 1.091 10 residues pruned to eliminate duplicates Z: 14 5.303 1.559 -0.031 0.522 0.846 0.538 CB 1.126 14 residues pruned to eliminate duplicates Z: 12 7.986 1.998 0.269 0.516 0.727 0.273 CB 1.284 8 residues pruned to eliminate duplicates Z: 12 14.371 1.863 0.673 0.756 0.909 0.818 CB 1.218 13 residues pruned to eliminate duplicates Z: 12 12.874 1.827 0.571 0.788 0.909 0.636 CB 1.155 11 residues pruned to eliminate duplicates Z: 11 14.996 2.022 0.683 0.771 0.900 0.600 CB 1.219 11 residues pruned to eliminate duplicates Z: 12 8.122 1.940 0.459 0.717 0.545 0.364 CB 1.304 12 residues pruned to eliminate duplicates Z: 11 15.950 1.948 0.380 0.741 1.000 0.500 CB 1.512 9 residues pruned to eliminate duplicates Z: 10 11.862 1.986 0.431 0.833 1.000 0.778 CB 1.043 10 residues pruned to eliminate duplicates Z: 10 10.874 2.069 0.242 0.507 1.000 0.333 CB 1.400 10 residues pruned to eliminate duplicates Z: 12 8.275 1.927 0.356 0.493 0.727 0.364 CB 1.322 12 residues pruned to eliminate duplicates Z: 10 8.470 1.971 0.383 0.444 0.889 0.444 CB 1.235 19 residues pruned to eliminate duplicates Z: 10 8.659 2.035 0.152 0.501 0.889 0.444 CB 1.384 Z: 6 4.929 1.605 1.044 0.419 0.800 0.400 O 0.913 Z: 6 5.303 1.653 0.501 0.675 1.000 0.600 CB 0.814 Z: 6 6.216 1.930 0.343 0.469 0.800 0.800 N 1.384 4 residues pruned to eliminate duplicates 149 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 11 D: 10 E: 8 F: 10 G: 12 H: 9 I: 21 J: 9 K: 10 L: 14 M: 13 N: 10 CC for partial structure against native data = 13.75 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.299, Contrast = 0.487, Connect. = 0.650 for dens.mod. cycle 1 = 0.299, Contrast = 0.576, Connect. = 0.672 for dens.mod. cycle 2 = 0.299, Contrast = 0.625, Connect. = 0.702 for dens.mod. cycle 3 = 0.299, Contrast = 0.626, Connect. = 0.710 for dens.mod. cycle 4 = 0.299, Contrast = 0.626, Connect. = 0.715 for dens.mod. cycle 5 = 0.299, Contrast = 0.626, Connect. = 0.719 for dens.mod. cycle 6 = 0.299, Contrast = 0.625, Connect. = 0.722 for dens.mod. cycle 7 = 0.299, Contrast = 0.624, Connect. = 0.724 for dens.mod. cycle 8 = 0.299, Contrast = 0.623, Connect. = 0.726 for dens.mod. cycle 9 = 0.299, Contrast = 0.622, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1065 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: 12 20.813 2.053 0.490 0.840 1.000 0.727 CB 1.531 B: 13 6.765 1.792 0.238 0.163 0.833 0.333 CB 1.593 C: 13 9.924 1.829 0.464 0.649 0.750 0.500 CB 1.242 13 residues pruned to eliminate duplicates D: 12 7.342 1.662 0.707 0.310 0.727 0.364 CB 1.325 E: 7 5.174 1.523 0.756 0.731 0.833 0.667 O 0.770 F: 9 8.855 1.863 0.317 0.702 1.000 0.625 O 1.061 9 residues pruned to eliminate duplicates G: 6 5.548 1.944 0.356 0.620 0.800 0.800 CB 1.051 H: 9 10.860 2.069 0.200 0.647 0.875 0.750 CB 1.540 8 residues pruned to eliminate duplicates I: 18 11.351 1.981 0.325 0.406 0.706 0.412 CB 1.640 18 residues pruned to eliminate duplicates J: 7 11.924 2.155 0.593 0.615 0.833 0.333 O 1.526 14 residues pruned to eliminate duplicates K: 7 4.041 1.767 0.159 0.421 0.667 0.500 CB 1.312 L: 11 8.202 1.852 0.501 0.331 0.900 0.300 CB 1.248 M: 13 8.117 1.807 0.057 0.586 1.000 0.583 CB 1.129 6 1.099 1.466 0.426 0.292 0.600 0.400 CB 0.495 ? N: 10 4.193 1.665 0.209 0.323 0.778 0.444 CB 1.084 O: 8 5.572 1.546 0.325 0.725 0.857 0.571 CB 0.979 P: 7 5.474 1.563 0.223 0.512 1.000 0.167 CB 1.155 Q: 18 7.611 1.864 0.131 0.398 0.706 0.412 CB 1.382 18 residues pruned to eliminate duplicates R: 7 2.186 2.108 0.131 0.180 0.333 0.167 CB 1.650 S: 7 2.467 1.629 0.028 0.357 1.000 0.333 CB 0.702 T: 7 2.238 1.497 0.272 0.247 0.500 0.500 O 1.284 U: 8 3.490 1.915 -0.196 0.386 1.000 0.429 CB 0.967 V: 11 10.837 2.113 0.220 0.633 0.800 0.500 CB 1.467 11 residues pruned to eliminate duplicates W: 7 7.125 1.766 0.494 0.360 0.833 0.667 CB 1.538 X: 8 2.456 1.587 0.332 0.152 0.571 0.286 CB 1.179 Y: 8 5.962 1.285 0.603 0.752 0.857 0.571 O 1.019 Z: 7 4.088 1.720 0.568 0.526 0.667 0.667 CB 0.905 Z: 9 5.429 1.598 0.215 0.395 0.875 0.375 O 1.263 Z: 10 2.758 1.506 0.500 0.141 0.667 0.333 CB 0.953 3 residues pruned to eliminate duplicates Z: 6 3.962 1.871 1.292 0.685 0.600 0.600 CB 0.581 Z: 6 2.961 1.475 0.527 0.367 0.800 0.400 CB 0.848 Z: 11 5.855 1.776 0.067 0.625 0.700 0.300 CB 1.241 Z: 6 2.333 1.184 0.754 0.655 0.600 0.400 CB 0.725 Z: 9 12.591 1.835 0.319 0.798 1.000 0.875 CB 1.416 10 residues pruned to eliminate duplicates Z: 6 3.420 1.689 0.125 0.521 0.600 0.400 CB 1.314 Z: 7 5.774 2.000 0.658 0.412 0.500 0.333 CB 1.559 6 residues pruned to eliminate duplicates Z: 16 7.797 1.724 0.255 0.301 0.867 0.467 CB 1.340 16 residues pruned to eliminate duplicates Z: 6 2.764 1.560 0.543 0.405 0.600 0.600 O 0.946 Z: 11 10.710 1.660 0.607 0.490 0.900 0.500 CB 1.426 6 1.972 1.686 0.272 0.210 0.400 0.200 O 1.447 ? Z: 11 5.212 1.738 0.509 0.539 0.600 0.300 N 1.007 Z: 7 3.639 1.663 0.593 0.150 0.667 0.167 CB 1.294 Z: 17 5.126 1.747 0.312 0.262 0.562 0.125 N 1.303 Z: 7 3.421 1.434 0.082 0.382 1.000 0.833 N 1.020 Z: 7 4.568 1.535 0.383 0.374 0.833 0.333 CB 1.206 Z: 7 6.340 1.791 -0.055 0.545 1.000 0.833 N 1.463 Z: 11 10.872 1.762 0.638 0.836 0.900 0.600 CB 0.991 Z: 6 4.174 1.322 0.552 0.501 0.800 0.400 C 1.136 Z: 9 5.160 1.663 0.889 0.088 0.750 0.375 CB 1.317 Z: 6 4.056 1.700 0.221 0.249 0.800 0.600 CB 1.459 6 residues pruned to eliminate duplicates Z: 16 5.940 1.703 0.132 0.272 0.733 0.467 N 1.406 12 residues pruned to eliminate duplicates Z: 7 6.592 1.729 0.221 0.785 0.833 0.667 CB 1.191 7 residues pruned to eliminate duplicates Z: 9 2.587 1.597 0.347 0.263 0.625 0.250 CB 0.892 Z: 6 4.489 1.557 0.351 0.543 0.800 0.400 N 1.144 6 residues pruned to eliminate duplicates Z: 11 5.937 1.707 0.259 0.377 0.800 0.400 CB 1.245 Z: 11 5.645 1.720 0.661 0.345 0.600 0.300 CB 1.232 Z: 10 3.413 1.408 0.026 0.399 0.778 0.444 CB 1.127 Z: 7 2.458 1.584 -0.007 0.594 0.667 0.333 CB 0.875 Z: 7 9.617 1.556 0.826 0.814 1.000 0.500 CB 1.052 Z: 6 2.066 1.682 -0.080 0.523 1.000 0.600 CB 0.584 Z: 6 5.032 1.649 0.649 0.537 0.800 0.600 CB 0.997 Z: 6 3.067 1.478 0.076 0.443 0.800 0.600 CB 1.143 Z: 8 3.742 1.543 -0.050 0.594 1.000 0.571 CB 0.883 Z: 6 2.935 1.311 0.885 0.815 0.800 0.600 CB 0.505 8 1.732 1.299 0.284 0.265 0.429 0.286 CA 1.197 ? Z: 7 4.339 1.668 0.039 0.501 0.833 0.500 O 1.226 Z: 8 3.732 1.565 0.405 0.394 0.571 0.429 O 1.256 8 residues pruned to eliminate duplicates 7 1.253 1.394 0.056 0.235 0.667 0.333 CB 0.710 ? Z: 7 2.166 1.374 0.285 0.301 0.667 0.500 CB 0.938 Z: 9 2.291 1.402 0.147 0.245 0.875 0.375 CB 0.773 Z: 7 2.736 1.467 0.028 0.428 0.833 0.500 CB 0.958 Z: 16 7.863 1.890 0.296 0.420 0.800 0.533 CB 1.126 16 residues pruned to eliminate duplicates Z: 14 4.121 1.678 0.217 0.192 0.615 0.308 CB 1.315 9 1.696 1.436 0.007 0.257 0.500 0.250 O 1.095 ? Z: 6 4.686 1.875 0.160 0.392 0.800 0.400 CB 1.349 Z: 7 3.130 1.233 0.290 0.579 0.833 0.500 CB 0.893 Z: 12 3.899 1.490 0.542 0.312 0.636 0.273 CB 0.990 Z: 13 3.161 1.407 0.208 0.279 0.667 0.333 CB 1.033 9 residues pruned to eliminate duplicates Z: 6 2.370 1.542 0.260 0.299 0.600 0.400 CB 1.137 6 residues pruned to eliminate duplicates Z: 8 2.920 1.361 0.557 0.273 0.714 0.143 N 0.944 Z: 8 4.066 1.522 0.186 0.515 1.000 0.857 CB 0.839 Using tripeptides from previous cycle as seeds Z: 8 6.790 1.337 0.422 0.829 1.000 0.571 O 1.016 Z: 6 4.313 1.380 0.476 0.675 0.800 0.600 O 1.007 6 residues pruned to eliminate duplicates Z: 8 3.087 1.426 0.278 0.304 0.714 0.143 N 1.115 6 residues pruned to eliminate duplicates Z: 7 3.140 1.307 0.514 0.450 0.833 0.500 N 0.819 6 1.995 1.412 0.592 0.100 0.800 0.400 CB 0.827 ? Z: 6 3.150 1.480 0.170 0.771 0.800 0.800 CB 0.800 Z: 7 2.658 1.489 0.304 0.504 0.833 0.333 CB 0.668 4 residues pruned to eliminate duplicates Z: 8 3.987 1.292 0.334 0.616 0.857 0.429 CB 0.914 7 residues pruned to eliminate duplicates Z: 6 4.104 1.677 0.138 0.478 0.800 0.800 CB 1.229 6 residues pruned to eliminate duplicates Z: 7 6.902 1.700 0.342 0.381 1.000 0.667 O 1.402 6 residues pruned to eliminate duplicates Z: 7 6.242 1.939 0.493 0.728 0.833 0.833 CB 0.860 Z: 7 9.712 1.874 0.652 0.751 1.000 0.667 CB 1.023 7 residues pruned to eliminate duplicates Z: 10 7.688 1.755 0.614 0.686 0.889 0.333 CB 0.859 7 residues pruned to eliminate duplicates Z: 12 9.282 1.695 0.977 0.645 0.727 0.273 CB 1.003 17 residues pruned to eliminate duplicates Z: 9 11.140 1.865 0.978 0.795 0.875 0.875 CB 0.942 9 residues pruned to eliminate duplicates Z: 8 14.362 1.819 1.023 0.898 0.857 0.143 CB 1.231 9 residues pruned to eliminate duplicates Z: 11 12.508 1.851 0.819 0.716 0.800 0.100 CB 1.208 11 residues pruned to eliminate duplicates Z: 8 6.191 1.780 1.078 0.420 0.571 0.286 CB 1.203 8 residues pruned to eliminate duplicates Z: 8 5.122 1.905 0.635 0.472 0.429 0.000 CB 1.492 8 residues pruned to eliminate duplicates Z: 13 7.169 1.698 0.363 0.447 0.750 0.167 N 1.259 13 residues pruned to eliminate duplicates Z: 6 5.357 1.828 -0.184 0.622 1.000 1.000 CB 1.431 Z: 6 5.656 1.530 0.401 0.482 1.000 0.600 N 1.202 6 residues pruned to eliminate duplicates 6 1.647 1.197 0.265 0.272 0.800 0.600 O 0.788 ? 7 1.698 1.699 1.114 0.277 0.500 0.333 CB 0.497 ? Z: 6 4.834 2.181 -0.312 0.509 1.000 0.600 CB 1.428 6 residues pruned to eliminate duplicates Z: 20 11.273 1.957 0.325 0.333 0.789 0.526 CB 1.516 20 residues pruned to eliminate duplicates Z: 12 13.978 2.057 0.399 0.553 0.909 0.727 CB 1.530 12 residues pruned to eliminate duplicates Z: 20 12.997 1.934 0.393 0.411 0.737 0.368 CB 1.648 20 residues pruned to eliminate duplicates Z: 17 15.241 2.010 0.277 0.474 0.938 0.562 CB 1.626 17 residues pruned to eliminate duplicates Z: 17 13.646 2.012 0.525 0.454 0.750 0.438 CB 1.554 17 residues pruned to eliminate duplicates Z: 14 16.117 1.908 0.384 0.787 0.923 0.769 CB 1.424 18 residues pruned to eliminate duplicates Z: 11 13.210 2.042 0.366 0.766 0.800 0.600 CB 1.478 11 residues pruned to eliminate duplicates Z: 20 14.276 1.859 0.424 0.483 0.842 0.684 CB 1.494 20 residues pruned to eliminate duplicates Z: 20 15.803 1.952 0.571 0.520 0.789 0.526 CB 1.469 17 residues pruned to eliminate duplicates Z: 12 16.234 2.051 0.530 0.618 0.818 0.727 CB 1.705 12 residues pruned to eliminate duplicates Z: 18 11.000 1.955 0.303 0.270 0.824 0.353 CB 1.652 18 residues pruned to eliminate duplicates Z: 11 6.395 1.986 0.366 0.241 0.600 0.300 CB 1.677 11 residues pruned to eliminate duplicates Z: 12 6.991 2.007 0.259 0.356 0.636 0.364 CB 1.532 12 residues pruned to eliminate duplicates Z: 18 11.561 1.928 0.350 0.397 0.824 0.529 CB 1.458 18 residues pruned to eliminate duplicates Z: 9 4.425 1.507 0.569 0.323 0.750 0.250 N 1.072 Z: 10 10.267 1.496 0.573 0.811 0.889 0.889 N 1.249 5 residues pruned to eliminate duplicates Z: 11 9.736 1.503 0.571 0.668 0.900 0.600 CB 1.241 11 residues pruned to eliminate duplicates Z: 9 11.289 1.670 0.338 0.757 1.000 0.750 O 1.422 9 residues pruned to eliminate duplicates Z: 6 5.929 1.745 0.185 0.469 0.800 0.400 O 1.655 6 residues pruned to eliminate duplicates Z: 8 4.065 1.694 0.148 0.402 0.571 0.429 CB 1.534 8 residues pruned to eliminate duplicates Z: 7 6.506 1.797 0.178 0.547 0.833 0.667 CB 1.438 8 residues pruned to eliminate duplicates Z: 11 7.339 1.653 0.072 0.790 0.800 0.500 CB 1.269 13 residues pruned to eliminate duplicates Z: 11 9.131 1.870 0.157 0.658 0.800 0.600 CB 1.440 10 residues pruned to eliminate duplicates Z: 8 10.063 1.840 0.086 0.721 1.000 0.429 CB 1.560 21 residues pruned to eliminate duplicates Z: 9 9.275 1.715 0.344 0.766 0.875 0.375 CB 1.284 9 residues pruned to eliminate duplicates Z: 10 9.525 1.774 0.160 0.665 0.889 0.444 CB 1.491 9 residues pruned to eliminate duplicates Z: 12 10.876 1.748 0.448 0.797 0.909 0.636 CB 1.098 11 residues pruned to eliminate duplicates Z: 10 10.701 1.832 0.127 0.816 1.000 0.889 CB 1.313 10 residues pruned to eliminate duplicates Z: 12 6.156 1.779 -0.092 0.638 0.818 0.636 CB 1.234 12 residues pruned to eliminate duplicates Z: 14 6.270 1.646 0.398 0.327 0.692 0.308 CB 1.319 34 residues pruned to eliminate duplicates Z: 13 13.514 1.730 0.554 0.793 0.917 0.667 CB 1.224 24 residues pruned to eliminate duplicates Z: 12 14.529 1.826 0.724 0.678 0.818 0.636 N 1.444 13 residues pruned to eliminate duplicates Z: 12 15.823 1.886 0.769 0.834 0.818 0.636 CB 1.310 12 residues pruned to eliminate duplicates Z: 10 12.864 1.673 1.088 0.656 0.778 0.444 CB 1.366 10 residues pruned to eliminate duplicates Z: 18 9.377 1.855 0.343 0.307 0.765 0.353 CB 1.479 18 residues pruned to eliminate duplicates Z: 16 9.608 1.752 0.373 0.376 0.867 0.467 CB 1.358 16 residues pruned to eliminate duplicates Z: 12 16.039 1.906 0.878 0.527 0.909 0.545 CB 1.447 8 residues pruned to eliminate duplicates Z: 9 8.657 1.884 0.758 0.629 0.625 0.375 N 1.310 9 residues pruned to eliminate duplicates Z: 9 6.570 1.728 0.837 0.465 0.625 0.250 N 1.213 9 residues pruned to eliminate duplicates Z: 15 11.798 1.767 0.878 0.433 0.786 0.286 CB 1.296 15 residues pruned to eliminate duplicates Z: 11 11.911 1.922 0.723 0.586 0.800 0.200 CB 1.309 11 residues pruned to eliminate duplicates Z: 10 5.654 1.609 0.451 0.446 0.778 0.556 CB 1.097 Z: 6 4.308 1.510 0.181 0.544 0.800 0.200 N 1.293 Z: 6 2.959 1.536 -0.019 0.433 0.800 0.200 CB 1.177 6 residues pruned to eliminate duplicates Z: 6 3.858 1.541 0.094 0.673 1.000 1.000 CB 0.873 Z: 6 6.041 1.497 0.440 0.876 1.000 0.800 N 0.911 6 residues pruned to eliminate duplicates Z: 6 7.295 1.515 0.481 0.856 1.000 0.800 N 1.072 6 residues pruned to eliminate duplicates Z: 8 6.215 1.503 0.079 0.771 1.000 0.857 CB 1.140 7 residues pruned to eliminate duplicates Z: 7 6.352 1.446 0.274 0.788 1.000 0.833 O 1.093 7 residues pruned to eliminate duplicates 118 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 11 D: 11 E: 6 F: 16 G: 10 H: 12 I: 16 J: 10 K: 7 L: 7 CC for partial structure against native data = 14.28 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.299, Contrast = 0.479, Connect. = 0.650 for dens.mod. cycle 1 = 0.299, Contrast = 0.567, Connect. = 0.681 for dens.mod. cycle 2 = 0.299, Contrast = 0.617, Connect. = 0.708 for dens.mod. cycle 3 = 0.299, Contrast = 0.616, Connect. = 0.714 for dens.mod. cycle 4 = 0.299, Contrast = 0.616, Connect. = 0.718 for dens.mod. cycle 5 = 0.299, Contrast = 0.616, Connect. = 0.721 for dens.mod. cycle 6 = 0.299, Contrast = 0.616, Connect. = 0.724 for dens.mod. cycle 7 = 0.299, Contrast = 0.616, Connect. = 0.726 for dens.mod. cycle 8 = 0.299, Contrast = 0.615, Connect. = 0.727 for dens.mod. cycle 9 = 0.299, Contrast = 0.616, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1026 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: 13 16.612 1.948 0.506 0.820 0.833 0.750 CB 1.486 B: 9 3.680 1.895 -0.027 0.292 0.625 0.250 CB 1.425 C: 12 9.678 1.701 0.365 0.499 0.818 0.545 N 1.538 D: 9 7.800 1.913 0.201 0.489 0.750 0.375 CB 1.618 E: 9 10.246 2.122 0.523 0.774 1.000 0.625 CB 0.879 F: 9 5.947 1.793 0.013 0.395 0.875 0.750 CB 1.477 G: 9 9.305 1.992 0.061 0.565 1.000 0.375 CB 1.462 H: 7 7.121 1.976 0.312 0.459 0.833 0.500 O 1.404 I: 7 7.883 1.972 1.067 0.572 0.833 0.500 CB 0.884 J: 12 14.291 2.017 0.672 0.580 0.818 0.636 CB 1.446 12 residues pruned to eliminate duplicates K: 7 10.327 2.243 0.481 0.616 0.667 0.667 CB 1.705 7 residues pruned to eliminate duplicates 8 1.789 1.634 -0.088 0.181 0.714 0.429 CB 0.932 ? L: 7 2.027 1.405 0.528 0.746 1.000 0.500 CB 0.309 M: 13 12.021 1.842 0.502 0.443 0.833 0.417 N 1.596 12 residues pruned to eliminate duplicates 6 1.806 1.698 -0.188 0.647 0.800 0.600 CB 0.638 ? N: 9 3.938 1.788 0.050 0.361 0.625 0.250 CB 1.378 O: 10 4.877 1.987 -0.129 0.425 0.778 0.444 CB 1.305 P: 10 10.413 2.057 0.145 0.734 0.889 0.667 CB 1.344 Q: 6 8.231 1.803 0.176 0.562 1.000 0.400 O 1.635 R: 10 9.516 1.850 0.273 0.773 1.000 0.667 CB 1.059 S: 6 6.313 1.971 0.328 0.320 0.800 0.600 CB 1.645 6 residues pruned to eliminate duplicates T: 9 9.864 1.934 0.486 0.706 0.875 0.750 N 1.150 U: 10 14.689 1.863 0.766 0.793 0.889 0.778 O 1.295 20 residues pruned to eliminate duplicates V: 10 11.672 1.934 0.430 0.848 0.889 0.889 CB 1.174 11 residues pruned to eliminate duplicates W: 10 13.971 1.985 0.623 0.662 0.889 0.556 CB 1.399 19 residues pruned to eliminate duplicates X: 10 7.867 1.809 0.632 0.758 0.667 0.556 CB 1.059 Y: 6 4.477 1.552 0.488 0.312 0.800 0.600 CB 1.334 Z: 15 5.689 1.579 0.282 0.319 0.714 0.643 CB 1.285 Z: 6 2.484 1.295 0.509 0.401 0.800 0.400 N 0.789 Z: 8 8.340 1.736 0.385 0.818 1.000 0.857 CB 0.995 Z: 8 7.299 1.556 0.241 0.561 1.000 0.286 CB 1.346 Z: 13 8.113 1.901 0.407 0.303 0.750 0.333 CB 1.453 Z: 6 4.239 1.847 0.143 0.490 0.800 0.200 CB 1.134 Z: 15 11.227 1.979 0.529 0.405 0.714 0.500 CB 1.534 7 residues pruned to eliminate duplicates Z: 12 6.319 1.649 0.473 0.483 0.818 0.727 CB 0.975 21 residues pruned to eliminate duplicates Z: 10 6.258 1.602 0.397 0.767 0.889 0.667 CB 0.827 Z: 13 6.026 1.893 0.091 0.374 0.750 0.500 CB 1.285 13 residues pruned to eliminate duplicates Z: 6 3.312 1.766 0.199 0.381 0.600 0.400 O 1.324 Z: 12 6.347 1.765 0.335 0.428 0.727 0.364 CB 1.203 Z: 9 3.287 1.617 0.079 0.596 0.625 0.500 CB 0.973 8 residues pruned to eliminate duplicates Z: 9 4.071 1.838 -0.025 0.374 0.750 0.125 CB 1.225 Z: 25 7.947 1.768 0.260 0.281 0.708 0.417 CB 1.317 Z: 13 9.278 1.513 0.430 0.833 0.917 0.750 CB 1.014 11 residues pruned to eliminate duplicates Z: 9 6.991 1.797 0.295 0.555 0.875 0.625 CB 1.151 Z: 8 12.442 1.950 0.478 0.705 0.857 0.714 CB 1.580 13 residues pruned to eliminate duplicates Z: 11 4.089 1.776 0.180 0.378 0.700 0.400 CB 1.004 Z: 7 2.082 1.639 0.421 0.245 0.500 0.500 CB 0.980 Z: 10 3.995 1.866 -0.114 0.452 0.778 0.333 CB 1.088 Z: 6 5.431 1.681 0.237 0.861 0.800 0.800 CB 1.073 6 residues pruned to eliminate duplicates Z: 15 6.287 1.900 0.130 0.317 0.714 0.357 CB 1.342 10 residues pruned to eliminate duplicates Z: 11 6.411 1.590 0.329 0.753 0.900 0.800 CB 0.851 Z: 6 7.785 1.721 0.324 0.804 1.000 0.800 CB 1.171 Z: 9 6.047 1.702 0.343 0.631 0.625 0.500 CB 1.323 9 residues pruned to eliminate duplicates Z: 12 12.304 1.719 0.727 0.820 0.909 0.727 CB 1.041 10 residues pruned to eliminate duplicates Z: 10 5.122 1.783 0.342 0.758 0.667 0.444 CB 0.851 9 residues pruned to eliminate duplicates Z: 11 3.973 1.891 0.058 0.273 0.700 0.500 CB 1.161 11 residues pruned to eliminate duplicates Z: 8 11.062 1.780 0.474 0.849 1.000 0.714 CB 1.181 Z: 6 4.216 1.619 0.556 0.509 0.600 0.200 CB 1.236 Z: 7 3.931 1.883 0.761 0.550 0.500 0.333 CB 0.923 Z: 9 9.841 1.788 0.461 0.730 0.750 0.250 O 1.444 7 residues pruned to eliminate duplicates Z: 7 8.836 1.654 0.648 0.620 1.000 0.500 CB 1.182 4 residues pruned to eliminate duplicates 6 1.915 1.438 0.690 0.424 0.600 0.600 CB 0.636 ? Z: 11 6.053 1.834 0.123 0.288 0.800 0.400 N 1.474 16 residues pruned to eliminate duplicates 7 1.688 1.603 0.358 0.343 0.667 0.500 CB 0.563 ? Z: 11 2.933 1.648 0.225 0.187 0.700 0.400 CB 0.955 Z: 16 7.955 1.775 0.146 0.448 0.733 0.533 CB 1.452 14 residues pruned to eliminate duplicates 7 1.993 1.358 0.273 0.245 0.667 0.333 CB 0.947 ? Z: 7 3.142 1.388 -0.051 0.438 0.833 0.833 N 1.245 Z: 8 4.589 1.815 -0.044 0.527 0.714 0.286 CB 1.362 7 residues pruned to eliminate duplicates Z: 7 10.058 1.831 0.863 0.659 1.000 0.167 N 1.039 Z: 10 5.897 1.901 0.023 0.366 0.889 0.556 CB 1.314 6 residues pruned to eliminate duplicates Z: 9 4.703 1.802 0.223 0.313 0.750 0.500 CB 1.237 Z: 6 2.470 1.778 0.139 0.262 0.600 0.600 CB 1.193 Z: 9 4.633 1.612 0.136 0.398 0.875 0.375 O 1.139 Z: 6 5.014 1.424 0.328 0.570 0.800 0.400 O 1.386 7 1.779 1.732 0.099 0.397 0.667 0.167 CB 0.638 ? Z: 14 4.597 1.742 0.020 0.240 0.769 0.385 CB 1.260 14 residues pruned to eliminate duplicates Z: 13 8.328 1.875 0.427 0.494 0.750 0.333 CB 1.206 13 residues pruned to eliminate duplicates Z: 6 7.412 1.782 0.208 0.713 1.000 1.000 CB 1.270 Z: 12 14.366 1.975 0.484 0.737 0.818 0.545 CB 1.461 12 residues pruned to eliminate duplicates Z: 9 5.385 1.737 0.545 0.285 0.750 0.500 CB 1.205 Z: 10 9.723 1.840 0.723 0.852 1.000 0.778 CB 0.756 16 residues pruned to eliminate duplicates Z: 7 4.585 1.546 0.119 0.617 0.833 0.333 O 1.162 Z: 8 4.082 1.490 0.399 0.201 0.857 0.143 CB 1.232 Z: 8 2.345 1.341 0.309 0.339 0.571 0.286 CB 1.053 Z: 6 4.255 1.662 0.203 0.480 0.800 0.600 O 1.213 Z: 6 2.849 1.620 0.495 0.344 0.600 0.400 CB 1.040 Z: 6 4.148 1.712 0.078 0.321 0.800 0.400 N 1.530 Z: 12 7.064 1.570 0.621 0.336 0.818 0.182 CB 1.223 Z: 13 6.990 1.651 0.850 0.466 0.750 0.500 CB 0.911 13 residues pruned to eliminate duplicates 10 1.242 1.104 0.404 0.255 0.556 0.444 N 0.637 ? Z: 6 2.101 1.240 0.267 0.271 0.800 0.400 O 0.970 Using tripeptides from previous cycle as seeds Z: 9 8.724 1.615 0.486 0.817 0.875 0.625 CB 1.116 Z: 8 5.447 1.573 0.256 0.666 0.714 0.571 N 1.252 8 residues pruned to eliminate duplicates Z: 8 3.962 1.735 0.411 0.571 0.571 0.429 CB 0.999 8 residues pruned to eliminate duplicates Z: 7 3.659 1.736 0.308 0.319 0.500 0.333 O 1.605 6 residues pruned to eliminate duplicates Z: 6 5.251 1.446 0.495 0.479 1.000 0.600 CB 1.109 3 residues pruned to eliminate duplicates Z: 8 7.243 2.030 0.218 0.655 0.714 0.714 CB 1.341 7 residues pruned to eliminate duplicates Z: 11 9.711 2.052 0.289 0.573 0.800 0.600 CB 1.353 11 residues pruned to eliminate duplicates Z: 11 11.466 2.036 0.269 0.651 1.000 0.700 CB 1.219 11 residues pruned to eliminate duplicates Z: 10 12.127 2.048 0.612 0.599 1.000 0.222 CB 1.114 9 residues pruned to eliminate duplicates Z: 9 12.415 1.841 0.783 0.825 0.875 0.500 CB 1.154 Z: 11 12.821 1.971 0.387 0.792 0.900 0.500 CB 1.275 39 residues pruned to eliminate duplicates Z: 12 14.966 1.938 0.650 0.821 0.909 0.545 CB 1.176 12 residues pruned to eliminate duplicates Z: 13 16.850 1.885 0.846 0.864 0.917 0.500 CB 1.119 12 residues pruned to eliminate duplicates Z: 12 9.453 1.896 0.331 0.737 0.818 0.545 CB 1.116 12 residues pruned to eliminate duplicates Z: 9 5.692 1.912 0.242 0.297 0.750 0.625 CB 1.418 9 residues pruned to eliminate duplicates Z: 7 3.426 1.736 0.211 0.312 0.833 0.667 CB 0.984 7 residues pruned to eliminate duplicates Z: 12 5.740 1.938 0.105 0.278 0.818 0.273 CB 1.270 21 residues pruned to eliminate duplicates Z: 14 13.043 1.957 0.406 0.611 0.769 0.538 O 1.538 28 residues pruned to eliminate duplicates Z: 14 11.551 1.921 0.359 0.540 0.846 0.462 O 1.395 14 residues pruned to eliminate duplicates Z: 15 14.138 2.052 0.512 0.485 0.714 0.571 O 1.731 15 residues pruned to eliminate duplicates Z: 20 19.177 2.005 0.488 0.476 0.895 0.474 CB 1.689 15 residues pruned to eliminate duplicates Z: 14 17.611 1.906 0.557 0.722 0.923 0.692 O 1.459 14 residues pruned to eliminate duplicates Z: 14 19.509 2.115 0.565 0.579 0.846 0.308 N 1.791 14 residues pruned to eliminate duplicates Z: 16 14.470 2.002 0.456 0.466 0.867 0.533 CB 1.532 16 residues pruned to eliminate duplicates Z: 18 17.246 1.950 0.575 0.536 0.765 0.588 O 1.718 18 residues pruned to eliminate duplicates Z: 21 19.312 1.992 0.414 0.537 0.900 0.500 CB 1.642 19 residues pruned to eliminate duplicates Z: 12 16.181 2.069 0.648 0.592 0.818 0.636 CB 1.602 12 residues pruned to eliminate duplicates Z: 16 11.244 1.869 0.448 0.337 0.800 0.400 CB 1.602 16 residues pruned to eliminate duplicates Z: 21 17.375 1.983 0.469 0.455 0.850 0.350 CB 1.643 21 residues pruned to eliminate duplicates Z: 15 21.735 2.168 0.524 0.647 0.857 0.571 CB 1.789 15 residues pruned to eliminate duplicates Z: 12 16.784 2.112 0.582 0.496 0.909 0.364 O 1.672 12 residues pruned to eliminate duplicates Z: 11 5.899 1.729 0.393 0.457 0.600 0.400 N 1.349 23 residues pruned to eliminate duplicates Z: 6 9.155 1.849 0.123 0.803 1.000 1.000 CB 1.513 6 residues pruned to eliminate duplicates Z: 8 8.547 1.773 0.351 0.662 0.857 0.714 N 1.354 8 residues pruned to eliminate duplicates Z: 8 7.102 1.771 0.241 0.679 0.714 0.571 CB 1.451 8 residues pruned to eliminate duplicates Z: 15 8.417 1.691 0.223 0.369 0.929 0.571 N 1.347 9 residues pruned to eliminate duplicates Z: 8 14.396 1.872 0.481 0.792 1.000 0.714 CB 1.520 9 residues pruned to eliminate duplicates Z: 9 11.021 1.779 0.287 0.728 1.000 0.875 CB 1.386 9 residues pruned to eliminate duplicates Z: 12 7.355 1.693 0.281 0.562 0.727 0.545 CB 1.324 12 residues pruned to eliminate duplicates Z: 11 11.230 1.934 0.392 0.601 0.800 0.600 CB 1.498 Z: 9 9.278 1.931 0.229 0.742 0.750 0.500 CB 1.484 9 residues pruned to eliminate duplicates Z: 10 7.256 1.778 0.049 0.562 0.889 0.667 N 1.373 8 residues pruned to eliminate duplicates Z: 9 15.808 1.977 0.368 0.847 1.000 0.750 CB 1.535 22 residues pruned to eliminate duplicates Z: 10 11.916 1.932 0.247 0.856 0.889 0.667 CB 1.368 10 residues pruned to eliminate duplicates Z: 10 13.413 2.064 0.205 0.743 1.000 0.556 CB 1.446 10 residues pruned to eliminate duplicates Z: 10 7.779 2.000 0.107 0.692 0.778 0.444 CB 1.264 10 residues pruned to eliminate duplicates Z: 9 10.567 1.952 0.019 0.848 1.000 0.875 CB 1.393 9 residues pruned to eliminate duplicates Z: 10 12.914 2.006 0.255 0.832 0.889 0.778 CB 1.444 10 residues pruned to eliminate duplicates Z: 11 11.938 1.977 0.484 0.805 0.800 0.700 CB 1.233 9 residues pruned to eliminate duplicates Z: 11 8.533 1.818 0.601 0.666 0.800 0.600 CB 0.994 Z: 11 14.344 1.908 0.534 0.774 0.900 0.800 CB 1.352 21 residues pruned to eliminate duplicates Z: 11 13.361 1.970 0.356 0.722 0.800 0.400 CB 1.618 11 residues pruned to eliminate duplicates Z: 12 12.486 1.957 0.387 0.629 0.909 0.455 CB 1.352 12 residues pruned to eliminate duplicates Z: 14 13.600 1.949 0.551 0.537 0.769 0.538 CB 1.565 14 residues pruned to eliminate duplicates Z: 17 10.204 1.852 0.584 0.342 0.750 0.438 N 1.377 17 residues pruned to eliminate duplicates Z: 8 7.232 1.520 0.809 0.585 1.000 0.571 CB 0.916 8 residues pruned to eliminate duplicates Z: 13 13.602 2.026 0.630 0.614 0.667 0.417 CB 1.602 13 residues pruned to eliminate duplicates Z: 13 12.222 1.968 0.695 0.505 0.750 0.417 CB 1.403 13 residues pruned to eliminate duplicates Z: 13 11.876 1.981 0.470 0.475 0.833 0.417 N 1.448 13 residues pruned to eliminate duplicates Z: 14 12.688 2.029 0.619 0.514 0.692 0.385 N 1.526 14 residues pruned to eliminate duplicates Z: 15 11.891 1.962 0.610 0.427 0.786 0.286 N 1.381 14 residues pruned to eliminate duplicates Z: 8 4.245 1.713 0.472 0.292 0.857 0.429 N 0.938 8 residues pruned to eliminate duplicates Z: 11 7.833 1.777 0.413 0.416 0.900 0.600 N 1.197 11 residues pruned to eliminate duplicates Z: 6 6.940 1.803 0.131 0.567 1.000 0.600 CB 1.426 6 residues pruned to eliminate duplicates Z: 8 14.191 1.862 0.465 0.746 1.000 0.714 CB 1.577 8 residues pruned to eliminate duplicates Z: 7 14.129 1.862 0.510 0.851 1.000 0.833 CB 1.520 7 residues pruned to eliminate duplicates Z: 10 6.996 1.744 0.186 0.561 0.889 0.556 CB 1.196 10 residues pruned to eliminate duplicates Z: 9 7.994 1.759 0.217 0.640 0.750 0.625 CB 1.544 9 residues pruned to eliminate duplicates Z: 9 9.890 1.781 0.240 0.591 1.000 0.375 CB 1.451 9 residues pruned to eliminate duplicates Z: 8 4.574 1.782 0.337 0.444 0.571 0.143 CB 1.345 8 residues pruned to eliminate duplicates Z: 11 4.523 1.780 0.388 0.216 0.600 0.300 CB 1.347 9 residues pruned to eliminate duplicates Z: 6 3.030 1.634 -0.199 0.508 0.800 0.600 CB 1.283 6 residues pruned to eliminate duplicates 148 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 9 D: 13 E: 14 F: 10 G: 21 H: 10 I: 13 J: 17 K: 8 L: 21 CC for partial structure against native data = 14.39 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.299, Contrast = 0.515, Connect. = 0.662 for dens.mod. cycle 1 = 0.299, Contrast = 0.598, Connect. = 0.683 for dens.mod. cycle 2 = 0.299, Contrast = 0.637, Connect. = 0.711 for dens.mod. cycle 3 = 0.299, Contrast = 0.631, Connect. = 0.716 for dens.mod. cycle 4 = 0.299, Contrast = 0.629, Connect. = 0.721 for dens.mod. cycle 5 = 0.299, Contrast = 0.626, Connect. = 0.724 for dens.mod. cycle 6 = 0.299, Contrast = 0.624, Connect. = 0.727 for dens.mod. cycle 7 = 0.299, Contrast = 0.622, Connect. = 0.729 for dens.mod. cycle 8 = 0.299, Contrast = 0.620, Connect. = 0.731 for dens.mod. cycle 9 = 0.299, Contrast = 0.619, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1037 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: 10 8.236 2.078 0.256 0.529 0.778 0.667 CB 1.314 B: 10 6.897 1.797 0.068 0.799 1.000 0.667 CB 0.922 C: 14 12.429 1.785 0.521 0.609 0.846 0.462 CB 1.354 D: 13 9.592 1.837 0.201 0.782 0.833 0.583 CB 1.176 14 residues pruned to eliminate duplicates E: 10 9.613 1.890 0.502 0.706 0.778 0.556 CB 1.204 11 residues pruned to eliminate duplicates F: 7 4.730 2.222 0.183 0.247 0.667 0.333 CB 1.475 7 residues pruned to eliminate duplicates G: 20 5.422 1.375 0.382 0.314 0.737 0.316 N 1.091 H: 8 2.966 1.520 0.490 0.561 0.857 0.714 CB 0.544 I: 9 7.105 1.657 0.788 0.527 0.750 0.625 N 1.101 J: 13 4.837 1.830 0.239 0.121 0.750 0.167 CB 1.322 K: 17 13.130 1.654 0.391 0.781 1.000 0.562 CB 1.113 16 residues pruned to eliminate duplicates L: 8 2.762 1.826 -0.143 0.383 0.714 0.429 CB 1.057 M: 8 5.518 1.741 0.419 0.583 0.714 0.286 CB 1.092 8 residues pruned to eliminate duplicates N: 12 13.392 1.862 0.478 0.762 0.909 0.636 O 1.279 12 residues pruned to eliminate duplicates O: 9 5.314 1.526 0.458 0.350 0.750 0.500 C 1.324 P: 11 7.191 1.817 0.575 0.376 0.700 0.500 CB 1.296 Q: 7 3.539 1.749 0.094 0.231 0.833 0.500 CB 1.239 R: 8 9.082 1.808 0.113 0.823 1.000 0.857 CB 1.289 S: 12 5.448 1.792 0.234 0.422 0.727 0.273 CB 1.107 T: 6 6.769 1.770 0.098 0.849 1.000 0.800 CB 1.155 U: 10 4.678 1.456 0.550 0.621 0.778 0.444 CB 0.792 V: 8 2.731 1.644 0.274 0.225 0.571 0.286 N 1.189 W: 6 4.087 1.651 0.834 0.524 0.600 0.600 N 0.982 X: 10 6.781 1.872 0.178 0.354 0.778 0.444 CB 1.544 Y: 12 7.016 1.674 0.498 0.269 0.727 0.364 CB 1.509 Z: 7 3.516 1.749 0.191 0.492 0.667 0.500 CB 1.041 Z: 11 6.144 1.874 0.162 0.343 0.700 0.400 N 1.512 Z: 8 3.420 1.650 0.439 0.687 0.714 0.571 CB 0.643 6 1.921 1.866 -0.026 0.100 0.600 0.400 CB 1.314 ? Z: 8 3.987 1.529 0.694 0.348 0.714 0.286 CB 0.961 6 residues pruned to eliminate duplicates Z: 16 10.494 1.857 0.550 0.472 0.667 0.400 CB 1.453 13 residues pruned to eliminate duplicates Z: 9 4.340 1.375 0.478 0.325 0.875 0.250 O 1.046 Z: 8 11.126 1.832 0.444 0.551 1.000 0.286 CB 1.513 Z: 7 9.232 1.798 0.281 0.651 1.000 0.667 O 1.422 7 residues pruned to eliminate duplicates Z: 6 5.076 1.306 0.543 0.675 1.000 0.600 N 0.958 Z: 6 2.192 1.397 0.466 0.288 0.600 0.600 CB 1.013 Z: 12 10.752 1.821 0.592 0.373 0.818 0.545 CB 1.566 11 residues pruned to eliminate duplicates Z: 8 12.553 1.820 0.378 0.840 1.000 0.857 CB 1.412 Z: 7 4.090 1.812 0.301 0.316 0.833 0.333 CB 1.042 Z: 16 5.815 1.825 0.323 0.346 0.533 0.200 CB 1.379 14 residues pruned to eliminate duplicates Z: 7 3.200 1.720 0.330 0.424 0.500 0.500 CB 1.235 6 residues pruned to eliminate duplicates Z: 11 6.093 1.656 0.231 0.440 0.800 0.300 N 1.257 11 residues pruned to eliminate duplicates Z: 7 2.579 1.347 0.450 0.471 0.667 0.500 O 0.833 5 residues pruned to eliminate duplicates Z: 7 3.252 1.657 0.451 0.130 0.833 0.667 O 1.052 Z: 6 3.826 1.598 0.342 0.316 0.800 0.400 N 1.223 Z: 7 4.225 1.731 0.186 0.366 0.833 0.500 CB 1.165 Z: 6 3.100 1.482 -0.155 0.491 1.000 1.000 CB 1.117 Z: 6 6.672 1.972 0.225 0.468 0.800 0.200 CB 1.594 Z: 7 3.610 1.272 0.496 0.452 0.833 0.500 N 0.976 Z: 6 4.914 1.229 0.399 0.581 1.000 0.600 O 1.182 Z: 16 6.746 1.805 0.449 0.336 0.533 0.333 CB 1.493 16 residues pruned to eliminate duplicates Z: 7 2.811 1.369 0.048 0.213 1.000 0.667 CB 1.122 Z: 6 2.991 1.709 0.453 0.511 0.800 0.400 CB 0.666 Z: 13 5.650 1.702 0.991 0.158 0.500 0.417 CB 1.464 Z: 9 2.795 1.427 0.186 0.137 0.750 0.375 N 1.222 Z: 11 3.304 1.277 0.382 0.264 0.700 0.500 CB 1.107 Z: 10 8.562 1.450 0.378 0.737 1.000 0.778 O 1.155 Z: 8 3.409 1.445 0.450 0.355 0.714 0.286 N 1.007 Z: 11 6.322 1.759 0.369 0.564 0.800 0.500 CB 0.975 Z: 6 2.072 1.397 0.314 0.286 0.600 0.600 CB 1.070 Z: 6 2.982 1.377 0.548 0.295 0.800 0.400 CB 0.984 Z: 10 5.212 1.747 0.685 0.305 0.556 0.222 CB 1.320 6 1.661 1.850 -0.039 0.292 0.400 0.400 CB 1.319 ? Z: 6 5.202 1.654 0.837 0.423 0.800 0.400 CB 1.037 Z: 6 2.765 1.835 0.189 0.588 0.800 0.800 CB 0.652 7 1.423 1.434 0.367 0.124 0.500 0.333 O 0.950 ? Z: 9 5.845 1.870 0.219 0.415 0.750 0.500 CB 1.321 Z: 9 5.343 1.890 0.240 0.489 0.625 0.375 CB 1.304 Z: 6 4.795 1.729 0.325 0.655 0.800 0.400 CB 1.013 Z: 6 7.176 1.732 0.514 0.528 0.800 0.600 N 1.488 Z: 14 8.042 1.829 0.246 0.489 0.769 0.462 CB 1.286 20 residues pruned to eliminate duplicates Z: 7 2.884 1.510 0.132 0.307 0.667 0.333 CB 1.281 Z: 12 10.605 1.757 0.953 0.731 0.909 0.455 CB 0.832 9 residues pruned to eliminate duplicates Z: 14 9.885 1.814 0.470 0.459 0.769 0.538 CB 1.395 14 residues pruned to eliminate duplicates Z: 17 11.186 1.743 0.510 0.452 0.875 0.625 O 1.276 Z: 16 10.936 1.864 0.411 0.375 0.800 0.400 N 1.535 33 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 2.864 1.247 0.811 0.255 0.571 0.286 CA 1.112 Z: 6 6.133 1.510 0.817 0.780 0.800 0.400 CB 0.977 Z: 7 5.127 1.502 0.619 0.752 0.833 0.500 CB 0.825 6 residues pruned to eliminate duplicates Z: 6 3.496 1.537 0.150 0.309 0.800 0.600 N 1.367 Z: 6 2.992 1.260 0.652 0.269 0.800 0.400 O 1.045 5 residues pruned to eliminate duplicates 6 1.532 1.522 0.006 0.286 0.600 0.400 O 0.949 ? Z: 8 5.715 1.685 0.035 0.485 1.000 0.429 CB 1.258 Z: 7 5.564 1.537 0.621 0.400 0.833 0.667 O 1.215 7 residues pruned to eliminate duplicates Z: 9 9.524 1.870 0.273 0.512 1.000 0.750 CB 1.399 8 residues pruned to eliminate duplicates Z: 7 6.211 1.894 0.427 0.688 0.833 0.500 CB 0.948 16 residues pruned to eliminate duplicates Z: 6 7.616 2.012 0.590 0.664 0.800 0.600 CB 1.143 6 residues pruned to eliminate duplicates Z: 8 7.608 2.017 0.070 0.561 0.857 0.571 CB 1.466 9 residues pruned to eliminate duplicates Z: 8 7.434 1.948 0.323 0.877 0.857 0.714 CB 0.924 8 residues pruned to eliminate duplicates Z: 11 6.108 1.927 0.243 0.568 0.800 0.300 CB 0.944 Z: 6 6.684 1.976 0.348 0.663 0.800 0.200 CB 1.207 8 residues pruned to eliminate duplicates Z: 12 12.694 1.773 0.887 0.751 0.909 0.364 CB 1.005 22 residues pruned to eliminate duplicates Z: 12 15.116 1.844 0.871 0.843 1.000 0.455 CB 0.983 11 residues pruned to eliminate duplicates Z: 9 6.225 1.927 0.597 0.558 0.500 0.125 CB 1.352 9 residues pruned to eliminate duplicates Z: 9 7.992 1.824 1.350 0.403 0.625 0.375 CB 1.168 9 residues pruned to eliminate duplicates Z: 8 6.310 1.762 0.562 0.472 0.714 0.429 CB 1.249 8 residues pruned to eliminate duplicates Z: 6 5.103 2.070 0.075 0.266 0.800 0.400 CB 1.675 6 residues pruned to eliminate duplicates Z: 8 8.215 2.133 0.191 0.532 0.857 0.571 CB 1.381 8 residues pruned to eliminate duplicates Z: 8 8.641 1.968 0.186 0.637 1.000 0.714 CB 1.231 8 residues pruned to eliminate duplicates Z: 9 8.719 2.102 0.268 0.503 0.875 0.500 CB 1.319 9 residues pruned to eliminate duplicates Z: 8 8.762 2.113 0.248 0.585 0.857 0.571 CB 1.350 8 residues pruned to eliminate duplicates Z: 10 6.058 1.925 0.105 0.447 0.778 0.444 CB 1.289 10 residues pruned to eliminate duplicates Z: 6 2.910 1.771 0.158 0.300 0.800 0.400 CB 0.991 6 residues pruned to eliminate duplicates Z: 7 3.768 1.560 0.403 0.233 0.667 0.000 CA 1.437 9 residues pruned to eliminate duplicates 6 1.596 1.651 0.183 0.257 0.400 0.000 CB 1.208 ? Z: 11 10.847 2.022 0.341 0.593 0.700 0.600 O 1.654 11 residues pruned to eliminate duplicates Z: 17 13.389 1.909 0.537 0.445 0.875 0.625 CB 1.380 15 residues pruned to eliminate duplicates Z: 15 12.139 1.735 0.247 0.804 1.000 0.929 O 1.150 15 residues pruned to eliminate duplicates Z: 18 13.683 1.962 0.489 0.430 0.765 0.353 CB 1.597 17 residues pruned to eliminate duplicates Z: 15 10.369 1.742 0.229 0.710 0.786 0.643 O 1.361 15 residues pruned to eliminate duplicates Z: 17 12.840 1.923 0.487 0.426 0.750 0.438 CB 1.617 17 residues pruned to eliminate duplicates Z: 16 16.519 1.961 0.522 0.544 0.867 0.467 CB 1.578 28 residues pruned to eliminate duplicates Z: 13 13.276 1.892 0.486 0.758 0.750 0.417 CB 1.445 13 residues pruned to eliminate duplicates Z: 17 13.072 1.945 0.511 0.523 0.812 0.500 CB 1.337 27 residues pruned to eliminate duplicates Z: 14 13.627 1.860 0.499 0.851 0.846 0.769 CB 1.186 16 residues pruned to eliminate duplicates Z: 12 14.788 1.956 0.448 0.790 0.909 0.818 CB 1.342 12 residues pruned to eliminate duplicates Z: 17 18.200 1.993 0.498 0.626 0.875 0.562 CB 1.547 16 residues pruned to eliminate duplicates Z: 8 4.877 1.539 0.382 0.389 0.857 0.571 CB 1.137 8 residues pruned to eliminate duplicates Z: 20 15.545 1.922 0.359 0.513 0.895 0.421 CB 1.506 18 residues pruned to eliminate duplicates Z: 6 5.148 1.726 0.119 0.561 0.800 0.600 CB 1.404 Z: 7 12.194 1.648 0.910 0.842 1.000 0.833 N 1.178 5 residues pruned to eliminate duplicates Z: 6 5.478 1.805 -0.018 0.756 0.800 0.800 CB 1.375 6 residues pruned to eliminate duplicates Z: 8 6.753 1.664 0.610 0.480 0.714 0.429 O 1.361 8 residues pruned to eliminate duplicates Z: 7 10.133 1.807 0.175 0.720 1.000 0.667 O 1.598 16 residues pruned to eliminate duplicates Z: 7 11.581 1.773 0.472 0.675 1.000 0.833 O 1.542 9 residues pruned to eliminate duplicates Z: 8 14.726 1.712 0.642 0.821 1.000 0.429 N 1.499 7 residues pruned to eliminate duplicates Z: 6 12.445 1.666 0.974 0.774 1.000 0.800 N 1.329 6 residues pruned to eliminate duplicates Z: 13 12.071 1.852 0.456 0.749 0.750 0.667 CB 1.379 11 residues pruned to eliminate duplicates Z: 10 14.987 2.005 0.420 0.804 0.889 0.667 CB 1.513 12 residues pruned to eliminate duplicates Z: 9 11.384 1.932 0.135 0.822 0.875 0.750 CB 1.587 9 residues pruned to eliminate duplicates Z: 15 8.030 1.700 0.308 0.469 0.714 0.500 N 1.394 12 residues pruned to eliminate duplicates Z: 9 15.412 1.894 0.317 0.855 1.000 0.875 CB 1.612 12 residues pruned to eliminate duplicates Z: 9 14.911 1.939 0.253 0.848 1.000 0.750 CB 1.610 11 residues pruned to eliminate duplicates Z: 9 15.070 1.910 0.461 0.858 1.000 0.875 CB 1.406 9 residues pruned to eliminate duplicates Z: 11 7.350 1.834 0.322 0.676 0.600 0.300 CB 1.358 9 residues pruned to eliminate duplicates Z: 11 10.743 1.909 0.271 0.851 0.800 0.600 CB 1.295 11 residues pruned to eliminate duplicates Z: 14 11.503 1.787 0.530 0.683 0.769 0.538 CB 1.283 14 residues pruned to eliminate duplicates Z: 11 12.248 1.875 0.384 0.807 0.900 0.600 CB 1.269 10 residues pruned to eliminate duplicates Z: 11 11.784 1.848 0.521 0.766 0.900 0.600 CB 1.164 22 residues pruned to eliminate duplicates Z: 9 10.651 1.874 0.544 0.758 0.750 0.750 CB 1.379 9 residues pruned to eliminate duplicates Z: 12 10.561 1.813 0.602 0.413 0.909 0.545 CB 1.321 10 residues pruned to eliminate duplicates Z: 11 12.561 1.869 0.208 0.750 0.900 0.700 CB 1.564 11 residues pruned to eliminate duplicates Z: 13 8.385 1.995 0.347 0.372 0.667 0.417 CB 1.550 13 residues pruned to eliminate duplicates Z: 12 10.460 1.945 0.466 0.538 0.818 0.727 CB 1.302 11 residues pruned to eliminate duplicates Z: 7 9.044 1.778 0.700 0.555 0.833 0.333 N 1.390 7 residues pruned to eliminate duplicates Z: 14 10.292 1.945 0.522 0.403 0.769 0.462 CB 1.388 13 residues pruned to eliminate duplicates Z: 6 2.689 1.494 0.272 0.339 0.800 0.400 CB 0.943 Z: 7 11.767 1.909 0.451 0.859 1.000 1.000 CB 1.276 15 residues pruned to eliminate duplicates Z: 9 11.090 1.746 0.382 0.838 1.000 0.625 CB 1.214 7 residues pruned to eliminate duplicates Z: 6 8.885 1.951 0.023 0.844 1.000 1.000 CB 1.481 6 residues pruned to eliminate duplicates Z: 8 5.644 1.848 0.035 0.739 0.714 0.714 CB 1.260 8 residues pruned to eliminate duplicates Z: 8 9.712 1.870 0.180 0.748 0.857 0.571 N 1.555 8 residues pruned to eliminate duplicates Z: 10 7.539 1.708 0.390 0.620 0.889 0.444 CB 1.064 10 residues pruned to eliminate duplicates Z: 9 2.651 1.667 -0.041 0.180 0.750 0.250 CB 1.150 6 0.913 1.358 0.110 0.227 0.400 0.200 O 0.931 ? 148 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 8 D: 8 E: 7 F: 7 G: 10 H: 6 I: 9 J: 13 K: 21 L: 8 M: 11 N: 16 O: 6 CC for partial structure against native data = 15.22 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.299, Contrast = 0.518, Connect. = 0.661 for dens.mod. cycle 1 = 0.299, Contrast = 0.602, Connect. = 0.679 for dens.mod. cycle 2 = 0.299, Contrast = 0.639, Connect. = 0.707 for dens.mod. cycle 3 = 0.299, Contrast = 0.635, Connect. = 0.714 for dens.mod. cycle 4 = 0.299, Contrast = 0.632, Connect. = 0.719 for dens.mod. cycle 5 = 0.299, Contrast = 0.631, Connect. = 0.723 for dens.mod. cycle 6 = 0.299, Contrast = 0.630, Connect. = 0.725 for dens.mod. cycle 7 = 0.299, Contrast = 0.628, Connect. = 0.727 for dens.mod. cycle 8 = 0.299, Contrast = 0.627, Connect. = 0.729 for dens.mod. cycle 9 = 0.299, Contrast = 0.625, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1082 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 298 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 5.845 1.833 -0.016 0.438 0.818 0.455 CB 1.272 B: 9 9.205 1.920 0.383 0.609 0.875 0.500 CB 1.264 C: 7 6.152 1.762 0.032 0.547 1.000 0.500 CB 1.319 D: 7 4.566 1.655 0.566 0.400 0.667 0.333 CB 1.199 E: 8 11.023 1.969 0.113 0.874 1.000 0.857 CB 1.384 F: 8 7.916 1.759 0.386 0.439 1.000 0.286 CB 1.308 8 residues pruned to eliminate duplicates G: 10 7.505 1.824 0.551 0.621 0.667 0.667 CB 1.184 H: 10 7.491 1.984 0.053 0.493 0.889 0.444 CB 1.355 I: 7 8.454 1.845 0.143 0.853 1.000 0.833 CB 1.209 J: 7 6.069 2.035 0.498 0.803 0.833 0.667 CB 0.749 K: 7 5.245 1.865 -0.185 0.515 0.833 0.667 N 1.666 L: 6 6.120 1.734 0.985 0.297 0.600 0.400 N 1.664 M: 8 3.459 1.883 -0.261 0.844 1.000 1.000 CB 0.699 8 residues pruned to eliminate duplicates N: 14 4.509 1.850 0.392 0.239 0.462 0.231 CB 1.424 O: 12 10.765 1.968 0.503 0.584 0.727 0.455 CB 1.392 P: 8 3.849 1.853 0.702 0.224 0.429 0.286 CB 1.487 Q: 7 6.826 1.980 0.608 0.693 0.833 0.667 CB 0.880 7 residues pruned to eliminate duplicates R: 6 5.856 1.772 0.140 0.536 0.800 0.600 O 1.563 7 residues pruned to eliminate duplicates S: 6 5.617 1.811 -0.068 0.439 1.000 0.800 CB 1.585 6 residues pruned to eliminate duplicates T: 6 2.628 1.824 -0.317 0.476 0.800 0.800 CB 1.209 6 residues pruned to eliminate duplicates U: 6 3.386 1.735 0.356 0.490 0.600 0.600 N 1.083 V: 6 6.003 1.863 0.005 0.698 0.800 0.400 O 1.496 W: 10 7.748 2.004 0.674 0.576 0.556 0.333 N 1.287 X: 9 9.602 1.842 0.871 0.684 0.750 0.500 CB 1.109 10 residues pruned to eliminate duplicates Y: 6 8.490 1.868 0.142 0.641 1.000 0.800 CB 1.560 Z: 6 3.736 1.347 0.875 0.306 0.800 0.200 O 1.025 Z: 10 5.630 1.784 0.487 0.411 0.778 0.444 CB 0.999 Z: 18 10.812 1.907 0.385 0.445 0.706 0.412 CB 1.489 14 residues pruned to eliminate duplicates Z: 8 4.572 1.809 0.293 0.350 0.571 0.429 CB 1.521 Z: 8 4.088 1.723 0.205 0.282 0.714 0.429 N 1.331 Z: 13 10.440 1.848 0.251 0.676 0.750 0.583 CB 1.479 12 residues pruned to eliminate duplicates Z: 11 6.477 1.739 0.236 0.640 0.900 0.500 CB 0.929 Z: 6 3.103 1.346 0.211 0.435 1.000 0.600 N 0.911 Z: 8 5.273 1.500 0.082 0.842 1.000 0.714 CB 0.915 Z: 6 3.800 1.475 0.215 0.552 0.800 0.800 CB 1.127 Z: 6 2.838 1.610 0.199 0.281 0.600 0.400 CB 1.404 Z: 11 5.756 1.751 0.043 0.413 0.800 0.500 N 1.365 11 residues pruned to eliminate duplicates Z: 8 4.486 1.502 0.296 0.696 0.714 0.714 CB 1.019 8 residues pruned to eliminate duplicates Z: 8 4.970 1.420 0.825 0.391 0.857 0.429 O 0.948 Z: 6 3.114 1.449 0.101 0.377 0.800 0.800 N 1.245 6 residues pruned to eliminate duplicates Z: 6 6.976 1.892 0.192 0.763 0.800 0.600 CB 1.370 Z: 15 10.572 1.867 0.461 0.543 0.786 0.500 CB 1.264 20 residues pruned to eliminate duplicates Z: 9 5.169 1.564 0.438 0.482 0.875 0.375 CB 0.945 Z: 10 9.294 1.849 0.145 0.810 1.000 0.333 CB 1.117 7 residues pruned to eliminate duplicates Z: 6 2.599 1.562 0.418 0.387 0.600 0.400 CB 0.986 Z: 15 7.973 1.887 0.435 0.523 0.571 0.286 CB 1.346 15 residues pruned to eliminate duplicates Z: 6 3.493 1.383 0.394 0.584 0.800 0.400 O 0.934 Z: 14 12.838 1.706 0.403 0.811 0.923 0.769 CB 1.228 15 residues pruned to eliminate duplicates Z: 12 7.983 1.775 0.733 0.304 0.727 0.545 N 1.337 12 residues pruned to eliminate duplicates Z: 9 3.471 1.428 0.087 0.346 0.875 0.375 N 1.067 Z: 9 2.483 1.442 0.025 0.180 0.750 0.375 N 1.165 Z: 7 3.572 1.668 0.027 0.598 0.833 0.333 CB 0.930 7 residues pruned to eliminate duplicates Z: 7 2.813 1.657 0.236 0.186 0.833 0.333 CB 0.980 Z: 6 7.729 1.765 0.166 0.619 1.000 0.600 CB 1.500 Z: 10 10.072 1.707 0.412 0.798 1.000 0.667 O 1.072 11 residues pruned to eliminate duplicates 7 1.339 1.502 -0.089 0.252 0.667 0.667 CB 0.797 ? Z: 8 4.116 1.849 0.669 0.240 0.571 0.429 N 1.192 Z: 8 2.687 1.453 -0.005 0.298 0.714 0.571 CB 1.233 Z: 10 3.672 1.455 0.168 0.283 0.778 0.444 CB 1.183 Z: 7 6.191 1.944 0.400 0.526 0.667 0.500 N 1.358 Z: 10 3.761 1.501 0.144 0.279 0.778 0.333 CB 1.205 16 residues pruned to eliminate duplicates Z: 10 3.946 1.534 0.385 0.157 0.778 0.333 CB 1.211 Z: 7 4.033 1.623 0.049 0.670 0.833 0.667 CB 0.992 Z: 8 9.817 1.945 0.033 0.763 0.857 0.571 O 1.706 14 residues pruned to eliminate duplicates Z: 8 2.613 1.165 0.937 0.428 0.571 0.429 CB 0.826 Z: 7 5.540 1.367 0.764 0.367 1.000 0.333 CB 1.082 Z: 7 3.777 1.532 0.251 0.331 0.833 0.500 CB 1.162 Z: 9 2.880 1.655 0.598 0.168 0.500 0.375 N 1.153 Z: 6 8.638 1.744 0.536 0.644 1.000 0.400 CB 1.260 6 residues pruned to eliminate duplicates Z: 8 4.283 1.213 0.438 0.679 0.857 0.429 O 0.918 Z: 11 4.116 1.521 0.185 0.381 0.800 0.600 CB 1.024 11 residues pruned to eliminate duplicates Z: 10 3.133 1.754 0.395 0.323 0.556 0.444 CB 0.934 Z: 8 2.806 1.453 0.290 0.211 0.714 0.429 CB 1.115 Z: 8 4.223 1.297 0.322 0.483 0.857 0.429 CB 1.104 Z: 6 2.332 1.599 0.335 0.100 0.600 0.400 CB 1.357 Using tripeptides from previous cycle as seeds Z: 7 7.350 2.108 0.383 0.430 0.833 0.500 CB 1.329 7 residues pruned to eliminate duplicates Z: 10 6.144 1.794 -0.041 0.498 0.889 0.667 O 1.342 9 residues pruned to eliminate duplicates 6 1.442 1.354 0.672 0.194 0.400 0.000 O 1.026 ? Z: 7 10.614 1.692 0.507 0.892 1.000 1.000 O 1.220 6 residues pruned to eliminate duplicates Z: 7 9.088 1.622 0.447 0.900 1.000 1.000 O 1.129 7 residues pruned to eliminate duplicates Z: 11 7.155 1.590 0.619 0.560 0.700 0.500 CB 1.184 11 residues pruned to eliminate duplicates Z: 7 7.151 1.759 0.357 0.500 0.833 0.500 N 1.468 7 residues pruned to eliminate duplicates Z: 7 8.207 1.743 0.519 0.531 0.833 0.500 CB 1.473 7 residues pruned to eliminate duplicates Z: 13 6.488 1.622 0.490 0.395 0.667 0.417 N 1.298 6 residues pruned to eliminate duplicates Z: 8 4.211 1.544 0.056 0.541 1.000 0.429 CB 0.938 6 residues pruned to eliminate duplicates Z: 6 5.268 1.574 0.551 0.603 0.800 0.400 O 1.093 6 residues pruned to eliminate duplicates Z: 7 4.017 1.440 0.235 0.366 0.833 0.500 CB 1.278 Z: 6 3.987 1.496 0.505 0.321 0.800 0.600 N 1.206 6 residues pruned to eliminate duplicates 6 1.669 1.221 0.555 0.373 0.600 0.600 CB 0.751 ? Z: 6 3.350 1.298 0.584 0.352 0.800 0.400 N 1.069 Z: 6 5.456 1.620 0.573 0.478 1.000 1.000 CB 0.979 Z: 8 3.598 1.860 0.079 0.399 0.571 0.286 CB 1.320 Z: 7 3.164 1.775 -0.206 0.307 1.000 0.667 CB 1.136 6 residues pruned to eliminate duplicates Z: 6 7.436 1.632 0.868 0.672 0.800 0.800 CB 1.164 Z: 7 7.349 1.862 0.518 0.641 0.833 0.333 CB 1.117 7 residues pruned to eliminate duplicates Z: 8 6.963 1.743 0.667 0.631 0.571 0.286 CB 1.401 7 residues pruned to eliminate duplicates Z: 8 7.521 1.867 0.684 0.671 0.714 0.714 CB 1.081 8 residues pruned to eliminate duplicates Z: 13 11.648 1.820 0.918 0.759 0.750 0.500 CB 1.021 17 residues pruned to eliminate duplicates Z: 8 10.754 1.912 0.607 0.761 0.714 0.429 O 1.468 8 residues pruned to eliminate duplicates Z: 11 4.108 1.837 0.691 0.484 0.300 0.100 N 1.417 11 residues pruned to eliminate duplicates Z: 8 3.529 1.899 0.788 0.544 0.286 0.000 CB 1.317 8 residues pruned to eliminate duplicates Z: 10 10.388 1.773 0.671 0.536 1.000 0.444 CB 1.128 9 residues pruned to eliminate duplicates Z: 9 3.960 1.484 0.563 0.672 0.750 0.500 CB 0.687 9 residues pruned to eliminate duplicates Z: 8 8.812 1.891 0.513 0.687 0.857 0.286 N 1.144 Z: 6 6.611 1.538 1.094 0.412 0.800 0.400 O 1.258 Z: 16 12.730 1.819 0.737 0.471 0.733 0.533 CB 1.460 19 residues pruned to eliminate duplicates Z: 7 4.324 1.883 0.371 0.518 0.500 0.333 CB 1.344 7 residues pruned to eliminate duplicates Z: 18 9.657 1.925 0.418 0.315 0.706 0.353 CB 1.491 18 residues pruned to eliminate duplicates Z: 17 15.239 2.021 0.500 0.431 0.812 0.500 CB 1.661 17 residues pruned to eliminate duplicates Z: 13 10.146 1.932 0.294 0.616 0.667 0.417 CB 1.574 13 residues pruned to eliminate duplicates Z: 17 13.821 2.011 0.361 0.427 0.812 0.438 N 1.676 17 residues pruned to eliminate duplicates Z: 12 14.806 2.018 0.628 0.509 0.818 0.545 CB 1.646 12 residues pruned to eliminate duplicates Z: 18 11.403 1.988 0.404 0.418 0.706 0.471 CB 1.529 18 residues pruned to eliminate duplicates Z: 17 15.425 1.992 0.695 0.436 0.812 0.250 CB 1.502 17 residues pruned to eliminate duplicates Z: 16 13.065 1.973 0.591 0.496 0.667 0.400 CB 1.619 16 residues pruned to eliminate duplicates Z: 18 12.424 1.871 0.746 0.410 0.706 0.412 CB 1.435 18 residues pruned to eliminate duplicates Z: 14 8.445 1.872 0.698 0.299 0.615 0.615 N 1.499 14 residues pruned to eliminate duplicates Z: 18 8.701 1.803 0.358 0.328 0.824 0.412 CB 1.265 18 residues pruned to eliminate duplicates Z: 18 9.128 1.830 0.284 0.396 0.765 0.353 CB 1.376 18 residues pruned to eliminate duplicates Z: 6 3.626 1.656 0.242 0.444 0.800 0.200 O 1.044 6 residues pruned to eliminate duplicates Z: 17 8.631 1.927 0.405 0.260 0.688 0.250 CB 1.525 17 residues pruned to eliminate duplicates Z: 7 6.152 1.617 0.370 0.644 1.000 0.500 CB 0.992 Z: 9 5.921 1.425 0.450 0.632 0.875 0.375 CB 1.023 7 residues pruned to eliminate duplicates Z: 8 3.029 1.373 0.217 0.545 0.714 0.286 CB 0.918 5 residues pruned to eliminate duplicates Z: 9 9.518 1.593 0.783 0.818 1.000 0.375 CB 0.899 10 residues pruned to eliminate duplicates Z: 10 11.188 1.921 0.176 0.792 0.889 0.778 CB 1.437 8 residues pruned to eliminate duplicates Z: 11 11.197 1.900 0.342 0.855 0.800 0.700 CB 1.282 10 residues pruned to eliminate duplicates Z: 8 11.339 1.977 0.308 0.812 1.000 0.571 CB 1.263 10 residues pruned to eliminate duplicates Z: 10 8.852 1.943 0.108 0.718 0.778 0.667 CB 1.447 10 residues pruned to eliminate duplicates Z: 9 11.594 2.041 0.324 0.704 0.875 0.625 CB 1.439 9 residues pruned to eliminate duplicates Z: 22 7.477 1.729 0.308 0.416 0.762 0.381 CB 1.034 22 residues pruned to eliminate duplicates Z: 11 6.122 1.878 0.481 0.692 0.600 0.400 CB 0.973 11 residues pruned to eliminate duplicates Z: 12 10.311 1.856 0.374 0.728 0.818 0.364 CB 1.213 12 residues pruned to eliminate duplicates Z: 7 3.614 1.916 0.307 0.654 0.667 0.667 CB 0.765 Z: 11 14.264 1.935 0.679 0.728 0.900 0.600 CB 1.256 16 residues pruned to eliminate duplicates Z: 12 7.757 1.812 0.269 0.573 0.818 0.364 CB 1.159 17 residues pruned to eliminate duplicates Z: 9 7.171 1.793 0.671 0.553 0.625 0.500 CB 1.286 9 residues pruned to eliminate duplicates Z: 10 12.289 2.016 0.419 0.666 0.889 0.444 CB 1.382 22 residues pruned to eliminate duplicates Z: 11 12.438 1.918 0.607 0.671 0.800 0.500 CB 1.362 11 residues pruned to eliminate duplicates Z: 8 8.688 2.074 0.635 0.577 0.714 0.429 CB 1.259 8 residues pruned to eliminate duplicates Z: 13 12.047 2.028 0.470 0.531 0.917 0.583 CB 1.235 20 residues pruned to eliminate duplicates Z: 10 9.463 1.966 0.796 0.633 0.778 0.333 CB 1.014 10 residues pruned to eliminate duplicates Z: 8 7.084 1.847 0.119 0.400 1.000 0.571 CB 1.440 6 residues pruned to eliminate duplicates Z: 6 4.868 1.513 0.301 0.465 1.000 0.400 CB 1.146 5 residues pruned to eliminate duplicates Z: 6 2.352 1.486 -0.146 0.451 1.000 0.600 CB 0.871 6 residues pruned to eliminate duplicates Z: 9 3.804 1.853 0.008 0.267 0.750 0.625 CB 1.253 9 residues pruned to eliminate duplicates 9 1.685 1.613 -0.051 0.167 0.750 0.250 CB 0.778 ? 142 residues left after pruning, divided into chains as follows: A: 9 B: 9 C: 8 D: 11 E: 10 F: 8 G: 7 H: 6 I: 6 J: 14 K: 18 L: 11 M: 9 N: 16 CC for partial structure against native data = 11.49 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.299, Contrast = 0.508, Connect. = 0.655 for dens.mod. cycle 1 = 0.299, Contrast = 0.603, Connect. = 0.671 for dens.mod. cycle 2 = 0.299, Contrast = 0.638, Connect. = 0.701 for dens.mod. cycle 3 = 0.299, Contrast = 0.635, Connect. = 0.709 for dens.mod. cycle 4 = 0.299, Contrast = 0.632, Connect. = 0.714 for dens.mod. cycle 5 = 0.299, Contrast = 0.628, Connect. = 0.717 for dens.mod. cycle 6 = 0.299, Contrast = 0.624, Connect. = 0.720 for dens.mod. cycle 7 = 0.299, Contrast = 0.623, Connect. = 0.723 for dens.mod. cycle 8 = 0.299, Contrast = 0.621, Connect. = 0.725 for dens.mod. cycle 9 = 0.299, Contrast = 0.619, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1026 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 291 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 6.492 1.829 0.185 0.485 0.818 0.636 CB 1.121 B: 10 8.651 1.991 -0.108 0.840 0.889 0.444 CB 1.363 C: 6 4.574 1.970 0.294 0.736 0.800 0.400 CB 0.811 D: 6 3.000 1.951 0.298 0.233 0.600 0.400 CB 1.204 E: 10 3.453 1.720 0.304 0.290 0.556 0.222 CB 1.169 F: 7 3.291 1.790 0.068 0.232 1.000 0.667 N 0.960 G: 8 8.978 1.827 0.405 0.512 1.000 0.286 CB 1.305 H: 12 8.625 1.912 0.115 0.482 0.727 0.273 O 1.709 I: 12 5.235 1.811 0.315 0.219 0.727 0.364 O 1.269 6 residues pruned to eliminate duplicates J: 6 4.869 1.952 -0.056 0.583 1.000 0.600 CB 1.091 K: 7 5.695 1.866 1.164 0.731 0.667 0.667 CB 0.702 L: 6 6.868 2.033 0.354 0.630 0.800 0.400 N 1.235 M: 12 9.759 2.025 0.507 0.493 0.636 0.273 N 1.526 12 residues pruned to eliminate duplicates N: 8 5.582 1.940 0.269 0.403 0.714 0.571 CB 1.329 5 residues pruned to eliminate duplicates O: 10 11.406 1.926 0.163 0.759 0.889 0.667 CB 1.518 10 residues pruned to eliminate duplicates P: 6 4.130 1.598 0.731 0.416 0.800 0.600 CB 0.910 Q: 6 3.140 1.395 0.458 0.478 0.600 0.600 CB 1.176 R: 10 7.105 1.952 0.112 0.453 0.889 0.556 CB 1.288 10 residues pruned to eliminate duplicates S: 11 5.070 1.897 0.263 0.148 0.800 0.300 CB 1.290 T: 9 3.981 1.812 0.404 0.219 0.500 0.250 CB 1.538 U: 18 9.376 1.895 0.449 0.328 0.647 0.412 N 1.547 13 residues pruned to eliminate duplicates V: 13 7.525 1.797 0.154 0.387 0.833 0.417 CB 1.416 12 residues pruned to eliminate duplicates W: 10 12.717 1.932 0.341 0.777 0.889 0.667 CB 1.442 9 residues pruned to eliminate duplicates X: 8 6.950 1.855 0.091 0.867 1.000 0.857 CB 0.949 Y: 6 2.478 1.457 0.491 0.311 0.800 0.400 CB 0.786 Z: 8 3.715 1.445 0.170 0.402 0.857 0.286 CB 1.074 Z: 10 8.466 1.918 0.349 0.612 0.667 0.333 CB 1.472 10 residues pruned to eliminate duplicates Z: 12 7.030 1.792 0.366 0.498 0.636 0.364 N 1.363 11 residues pruned to eliminate duplicates Z: 16 7.396 1.716 0.547 0.248 0.667 0.200 CB 1.442 15 residues pruned to eliminate duplicates Z: 9 5.503 1.906 0.502 0.216 0.625 0.250 N 1.520 Z: 6 2.100 1.650 0.268 0.298 0.600 0.400 CB 0.938 Z: 6 4.971 1.422 0.673 0.458 0.800 0.600 CB 1.219 Z: 6 2.765 1.727 0.272 0.294 0.600 0.400 CB 1.181 Z: 9 3.413 1.711 -0.107 0.412 0.750 0.375 CB 1.155 Z: 6 4.192 1.661 0.276 0.288 1.000 0.400 CB 1.122 Z: 14 7.559 1.892 0.239 0.406 0.923 0.308 CB 1.070 8 residues pruned to eliminate duplicates Z: 6 3.082 1.894 0.540 0.319 0.600 0.400 CB 0.962 Z: 9 5.529 1.817 0.127 0.755 0.875 0.375 CB 0.870 9 residues pruned to eliminate duplicates Z: 7 3.463 1.854 0.157 0.491 0.667 0.333 CB 0.998 Z: 7 2.712 1.502 0.305 0.245 0.667 0.500 CB 1.138 6 1.125 1.390 0.589 0.100 0.600 0.200 N 0.633 ? 6 1.238 1.331 -0.157 0.173 1.000 0.400 CB 0.734 ? Z: 11 3.912 1.730 0.189 0.339 0.600 0.400 CB 1.195 Z: 8 2.429 1.271 0.244 0.340 0.714 0.429 CB 0.969 Z: 7 7.912 1.682 0.497 0.726 1.000 0.667 O 1.046 Z: 6 4.401 1.485 0.089 0.739 1.000 0.600 N 0.982 Z: 6 3.298 1.440 0.354 0.333 0.800 0.400 O 1.135 Z: 12 6.725 1.799 0.113 0.493 0.727 0.455 CB 1.402 Z: 7 2.178 1.595 0.416 0.083 0.500 0.167 N 1.349 6 residues pruned to eliminate duplicates Z: 7 3.831 1.501 0.440 0.465 0.667 0.500 CB 1.125 Z: 8 3.673 1.407 0.279 0.499 0.714 0.571 CB 1.081 Z: 10 10.724 1.898 0.140 0.761 1.000 0.778 CB 1.311 9 residues pruned to eliminate duplicates Z: 6 4.205 1.444 0.506 0.385 1.000 0.600 CB 0.977 Z: 7 3.418 1.493 0.199 0.364 0.667 0.167 CB 1.354 Z: 8 2.044 1.215 0.109 0.388 0.714 0.429 O 0.905 Z: 10 3.981 1.272 0.396 0.420 0.778 0.667 CB 1.045 Z: 6 2.146 1.457 0.271 0.291 0.600 0.600 O 1.092 6 1.573 1.284 -0.042 0.386 0.600 0.400 CB 1.076 ? Z: 9 2.310 1.551 0.168 0.266 0.625 0.375 CB 0.942 Z: 9 3.540 1.411 0.282 0.355 0.875 0.375 CB 0.925 Z: 9 4.725 1.732 0.412 0.292 0.750 0.500 CB 1.149 8 residues pruned to eliminate duplicates 6 1.888 1.272 0.290 0.270 0.600 0.400 CB 1.114 ? 7 1.977 1.355 0.124 0.242 0.833 0.500 CB 0.857 ? Z: 19 11.639 1.888 0.645 0.336 0.667 0.444 N 1.584 19 residues pruned to eliminate duplicates Z: 7 3.190 1.442 0.150 0.375 0.833 0.667 CB 1.077 Z: 11 3.115 1.429 0.072 0.180 0.800 0.300 N 1.180 Z: 6 2.836 1.428 0.232 0.295 0.800 0.600 N 1.135 Z: 6 2.136 1.033 0.768 0.423 0.600 0.400 N 0.945 Z: 6 2.926 1.465 0.172 0.247 0.800 0.200 O 1.276 Using tripeptides from previous cycle as seeds Z: 7 4.178 1.677 0.100 0.394 0.833 0.500 CB 1.241 Z: 6 4.486 1.541 0.248 0.756 0.800 0.800 O 1.038 Z: 6 5.815 1.556 0.263 0.890 1.000 1.000 O 0.952 6 residues pruned to eliminate duplicates Z: 7 5.467 1.433 0.674 0.545 0.833 0.500 O 1.069 6 residues pruned to eliminate duplicates Z: 7 4.696 1.578 0.107 0.661 0.833 0.667 CB 1.135 7 residues pruned to eliminate duplicates Z: 9 2.798 1.564 0.412 0.367 0.375 0.250 O 1.378 Z: 6 3.437 1.607 0.067 0.371 1.000 0.400 CB 1.029 Z: 7 2.650 1.574 -0.022 0.410 0.833 0.333 CB 0.927 7 residues pruned to eliminate duplicates Z: 6 3.286 1.522 0.003 0.343 1.000 0.600 CB 1.142 Z: 11 9.000 1.634 0.692 0.691 0.800 0.400 CB 1.080 Z: 6 3.457 1.736 0.662 0.682 0.600 0.600 CB 0.756 6 residues pruned to eliminate duplicates Z: 8 6.118 1.722 0.656 0.389 1.000 0.286 CB 0.912 Z: 8 6.912 1.864 0.523 0.757 0.714 0.429 CB 1.025 8 residues pruned to eliminate duplicates Z: 7 11.948 1.812 0.831 0.800 1.000 0.167 CB 1.131 6 residues pruned to eliminate duplicates Z: 12 9.090 1.624 0.963 0.725 0.727 0.364 CB 0.965 11 residues pruned to eliminate duplicates Z: 7 4.003 1.665 1.003 0.738 0.500 0.500 CB 0.792 7 residues pruned to eliminate duplicates Z: 9 5.242 1.817 0.764 0.503 0.625 0.375 CB 0.923 9 residues pruned to eliminate duplicates Z: 9 6.201 1.839 0.694 0.581 0.625 0.375 CB 1.042 9 residues pruned to eliminate duplicates Z: 6 5.322 1.736 0.813 0.428 0.600 0.200 N 1.357 Z: 6 3.426 1.611 0.597 0.259 0.600 0.200 O 1.308 6 residues pruned to eliminate duplicates Z: 15 6.163 1.654 0.645 0.208 0.643 0.143 N 1.330 21 residues pruned to eliminate duplicates Z: 8 7.438 1.872 0.432 0.399 0.857 0.429 N 1.362 8 residues pruned to eliminate duplicates Z: 18 11.531 1.930 0.360 0.363 0.765 0.412 N 1.615 18 residues pruned to eliminate duplicates Z: 16 9.938 1.963 0.306 0.346 0.733 0.467 CB 1.614 16 residues pruned to eliminate duplicates Z: 15 11.406 1.989 0.495 0.356 0.714 0.429 CB 1.677 15 residues pruned to eliminate duplicates Z: 16 9.508 1.967 0.490 0.259 0.733 0.333 CB 1.506 16 residues pruned to eliminate duplicates Z: 13 10.409 1.996 0.363 0.437 0.750 0.250 CB 1.572 13 residues pruned to eliminate duplicates Z: 17 11.540 1.953 0.527 0.332 0.750 0.375 N 1.551 17 residues pruned to eliminate duplicates Z: 17 8.590 1.924 0.407 0.352 0.688 0.375 CB 1.354 17 residues pruned to eliminate duplicates Z: 21 11.107 1.904 0.362 0.382 0.750 0.400 CB 1.448 21 residues pruned to eliminate duplicates Z: 20 10.314 1.927 0.337 0.341 0.684 0.316 N 1.595 20 residues pruned to eliminate duplicates Z: 12 5.515 1.922 0.368 0.342 0.455 0.273 N 1.653 12 residues pruned to eliminate duplicates Z: 13 9.389 1.845 0.502 0.456 0.667 0.417 CB 1.535 9 residues pruned to eliminate duplicates Z: 9 4.522 1.339 0.379 0.689 0.750 0.375 CB 0.972 Z: 6 7.413 2.024 0.260 0.731 1.000 0.400 CB 1.056 5 residues pruned to eliminate duplicates Z: 11 9.312 1.813 0.461 0.610 0.800 0.600 CB 1.252 10 residues pruned to eliminate duplicates Z: 9 9.176 1.881 0.340 0.726 0.875 0.500 CB 1.200 9 residues pruned to eliminate duplicates Z: 6 8.792 2.028 0.477 0.655 0.800 0.600 CB 1.421 6 residues pruned to eliminate duplicates Z: 7 6.255 2.030 0.395 0.735 0.833 0.500 CB 0.876 Z: 10 9.265 1.874 0.635 0.755 0.889 0.222 CB 0.904 16 residues pruned to eliminate duplicates Z: 8 6.658 1.971 0.138 0.762 0.857 0.571 CB 1.038 8 residues pruned to eliminate duplicates Z: 9 6.941 1.928 0.458 0.421 0.625 0.375 N 1.516 Z: 11 10.314 1.832 0.489 0.828 0.800 0.500 CB 1.126 7 residues pruned to eliminate duplicates Z: 7 3.885 1.814 1.096 0.716 0.667 0.333 CB 0.515 7 residues pruned to eliminate duplicates Z: 17 7.264 1.799 0.163 0.385 0.875 0.250 CB 1.121 48 residues pruned to eliminate duplicates Z: 8 4.834 1.826 0.415 0.600 0.857 0.571 CB 0.750 8 residues pruned to eliminate duplicates Z: 15 9.678 1.898 0.367 0.571 0.786 0.357 CB 1.184 Z: 7 4.886 1.869 0.561 0.398 0.833 0.500 CB 0.913 7 residues pruned to eliminate duplicates Z: 17 9.518 1.869 0.447 0.503 0.625 0.250 N 1.403 15 residues pruned to eliminate duplicates 138 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 6 D: 7 E: 8 F: 9 G: 7 H: 7 I: 6 J: 6 K: 10 L: 21 M: 9 N: 11 O: 17 CC for partial structure against native data = 10.65 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.299, Contrast = 0.509, Connect. = 0.658 for dens.mod. cycle 1 = 0.299, Contrast = 0.612, Connect. = 0.674 for dens.mod. cycle 2 = 0.299, Contrast = 0.642, Connect. = 0.701 for dens.mod. cycle 3 = 0.299, Contrast = 0.637, Connect. = 0.708 for dens.mod. cycle 4 = 0.299, Contrast = 0.631, Connect. = 0.713 for dens.mod. cycle 5 = 0.299, Contrast = 0.627, Connect. = 0.716 for dens.mod. cycle 6 = 0.299, Contrast = 0.624, Connect. = 0.720 for dens.mod. cycle 7 = 0.299, Contrast = 0.622, Connect. = 0.722 for dens.mod. cycle 8 = 0.299, Contrast = 0.620, Connect. = 0.724 for dens.mod. cycle 9 = 0.299, Contrast = 0.620, Connect. = 0.726 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 281 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.351 1.889 0.515 0.697 0.714 0.429 CB 0.981 B: 11 7.341 1.854 0.479 0.690 0.800 0.400 CB 0.889 8 residues pruned to eliminate duplicates C: 8 3.393 1.799 0.023 0.793 1.000 0.714 CB 0.539 D: 7 3.812 1.681 0.129 0.620 0.833 0.667 N 0.878 E: 7 5.953 1.808 0.282 0.685 0.833 0.333 O 1.061 F: 11 8.461 1.924 0.769 0.440 0.600 0.500 CB 1.394 G: 7 3.836 1.789 0.516 0.241 0.667 0.667 CB 1.169 H: 7 7.990 2.065 0.729 0.309 0.833 0.500 CB 1.356 I: 6 6.708 1.679 0.605 0.552 0.800 0.400 CB 1.322 J: 6 7.475 1.996 0.273 0.414 1.000 0.800 CB 1.440 K: 9 4.720 1.732 0.641 0.172 0.750 0.250 CB 1.165 L: 8 16.772 2.058 0.632 0.730 1.000 0.571 CB 1.534 29 residues pruned to eliminate duplicates M: 9 4.157 1.708 0.235 0.261 0.625 0.125 N 1.464 N: 11 5.439 1.852 0.295 0.311 0.700 0.400 CB 1.262 O: 8 4.082 1.503 0.318 0.420 0.714 0.429 CB 1.185 P: 10 3.900 1.684 0.207 0.336 0.667 0.444 N 1.148 Q: 12 11.738 1.809 0.537 0.454 0.909 0.364 N 1.468 R: 10 2.590 1.667 0.279 0.164 0.444 0.222 CB 1.373 10 residues pruned to eliminate duplicates S: 9 2.911 1.699 0.293 0.280 0.500 0.375 CB 1.201 T: 6 4.485 1.475 0.744 0.681 0.800 0.600 CB 0.825 U: 6 3.424 1.536 0.547 0.520 0.600 0.600 CB 1.053 V: 7 2.862 1.688 -0.121 0.397 0.667 0.500 CB 1.317 W: 6 3.728 1.417 0.261 0.534 0.800 0.600 N 1.128 X: 6 4.147 1.501 0.498 0.374 0.800 0.400 CB 1.180 Y: 6 6.492 1.467 0.710 0.790 1.000 0.800 CB 0.897 Z: 7 2.900 1.497 0.341 0.386 0.667 0.500 CB 0.999 Z: 8 4.527 1.505 0.600 0.299 0.714 0.429 CB 1.244 Z: 8 5.145 1.735 0.183 0.364 0.714 0.429 O 1.536 Z: 6 5.109 1.654 0.666 0.537 0.800 0.400 O 0.999 Z: 6 3.846 1.410 0.040 0.675 1.000 0.400 CB 0.998 Z: 8 5.987 1.711 0.289 0.697 0.714 0.286 N 1.200 Z: 7 3.305 1.538 0.521 0.242 0.667 0.167 CB 1.167 Z: 7 2.183 1.456 0.139 0.237 0.667 0.333 CB 1.094 Z: 8 3.147 1.428 0.478 0.241 0.714 0.429 CB 1.065 Z: 9 5.931 1.525 0.419 0.396 0.875 0.500 N 1.236 Z: 6 3.370 1.473 0.517 0.384 0.600 0.200 CB 1.272 Z: 6 6.186 1.495 0.586 0.470 1.000 0.400 N 1.203 Z: 6 3.546 1.605 0.425 0.314 0.800 0.800 CB 1.064 Z: 6 3.233 1.435 0.716 0.295 0.800 0.600 CB 0.923 Z: 8 8.449 1.943 0.620 0.815 0.857 0.571 CB 0.901 Z: 11 4.742 1.477 0.254 0.388 0.800 0.300 CB 1.140 6 1.387 1.398 -0.108 0.706 1.000 0.600 CB 0.412 ? Z: 9 6.488 1.426 0.590 0.531 0.875 0.625 O 1.122 Z: 6 3.244 1.514 -0.174 0.627 1.000 0.400 O 1.029 6 residues pruned to eliminate duplicates Z: 7 2.135 0.999 0.389 0.616 1.000 0.833 O 0.563 Z: 8 3.179 1.392 -0.018 0.267 1.000 0.429 CB 1.146 Z: 6 3.775 1.391 0.473 0.575 0.800 0.600 O 0.958 Z: 6 2.180 1.352 0.466 0.196 0.600 0.200 O 1.179 Z: 14 4.789 1.564 0.589 0.252 0.692 0.077 CB 1.026 Z: 8 3.007 1.643 -0.203 0.341 1.000 0.286 CB 1.032 7 residues pruned to eliminate duplicates Z: 6 4.233 1.423 0.621 0.306 1.000 0.600 N 1.018 7 0.765 1.244 0.209 0.197 0.500 0.167 N 0.596 ? Z: 6 2.294 1.420 -0.037 0.658 0.800 0.400 CB 0.809 Z: 6 4.003 1.684 0.100 0.373 0.800 0.600 N 1.383 Z: 8 3.207 1.433 0.230 0.356 0.857 0.571 CB 0.937 Z: 9 6.173 1.721 0.417 0.410 0.750 0.375 N 1.311 5 residues pruned to eliminate duplicates Z: 12 6.238 1.705 0.509 0.406 0.636 0.182 N 1.269 Using tripeptides from previous cycle as seeds Z: 6 5.349 2.259 0.210 0.424 0.800 0.400 CB 1.184 6 residues pruned to eliminate duplicates Z: 14 5.498 1.722 0.194 0.290 0.769 0.231 CB 1.220 10 residues pruned to eliminate duplicates Z: 6 2.157 1.533 0.142 0.298 0.800 0.400 CB 0.863 Z: 6 3.202 1.308 0.521 0.491 0.800 0.600 N 0.908 Z: 6 2.635 1.225 0.703 0.204 0.800 0.600 CB 1.003 5 residues pruned to eliminate duplicates Z: 7 3.965 1.165 0.645 0.513 0.833 0.667 N 1.001 7 residues pruned to eliminate duplicates Z: 6 4.660 1.726 0.221 0.451 0.800 0.400 N 1.300 Z: 6 4.957 1.562 0.372 0.683 0.800 0.800 CB 1.093 Z: 7 5.437 1.505 0.243 0.783 1.000 0.667 O 0.925 5 residues pruned to eliminate duplicates Z: 6 4.229 1.616 0.165 0.401 1.000 0.200 CB 1.115 Z: 11 5.724 1.685 0.788 0.675 0.600 0.300 CB 0.852 Z: 6 3.342 1.765 0.970 0.701 0.600 0.400 CB 0.597 6 residues pruned to eliminate duplicates Z: 9 3.549 1.768 0.750 0.469 0.625 0.250 CB 0.670 9 residues pruned to eliminate duplicates Z: 6 5.901 1.847 0.825 0.487 0.800 0.200 CB 0.991 10 residues pruned to eliminate duplicates Z: 7 11.195 1.764 0.997 0.746 1.000 0.500 CB 1.041 7 residues pruned to eliminate duplicates Z: 7 7.258 1.591 0.960 0.314 0.833 0.167 N 1.401 Z: 6 6.595 1.782 0.869 0.424 0.600 0.000 CA 1.596 6 residues pruned to eliminate duplicates Z: 15 9.774 1.832 0.543 0.361 0.714 0.286 CB 1.503 13 residues pruned to eliminate duplicates Z: 9 5.532 1.852 0.500 0.385 0.500 0.250 N 1.591 9 residues pruned to eliminate duplicates Z: 11 9.041 1.924 0.765 0.375 0.700 0.200 N 1.375 31 residues pruned to eliminate duplicates Z: 8 11.270 2.002 0.440 0.813 0.714 0.571 O 1.576 6 residues pruned to eliminate duplicates Z: 8 16.877 1.996 0.742 0.831 0.857 0.714 N 1.609 8 residues pruned to eliminate duplicates Z: 8 9.083 1.938 0.183 0.807 0.857 0.857 O 1.337 8 residues pruned to eliminate duplicates Z: 15 12.479 1.896 0.569 0.444 0.786 0.500 CB 1.513 15 residues pruned to eliminate duplicates Z: 11 7.274 1.832 0.432 0.543 0.600 0.500 O 1.401 11 residues pruned to eliminate duplicates Z: 12 5.265 1.736 0.180 0.401 0.636 0.273 CB 1.351 12 residues pruned to eliminate duplicates Z: 17 7.151 1.732 0.519 0.411 0.500 0.250 CB 1.493 17 residues pruned to eliminate duplicates Z: 13 7.549 1.693 0.120 0.415 0.833 0.417 O 1.508 Z: 8 5.575 1.576 0.321 0.742 1.000 0.286 CB 0.815 Z: 8 4.323 1.398 0.311 0.603 0.857 0.143 CB 0.943 8 residues pruned to eliminate duplicates 6 1.881 1.206 0.371 0.458 0.800 0.600 O 0.664 ? Z: 10 5.237 1.728 0.305 0.416 0.667 0.111 O 1.267 Z: 9 11.618 2.053 0.575 0.762 0.875 0.500 CB 1.151 9 residues pruned to eliminate duplicates Z: 10 6.041 1.855 0.561 0.314 0.889 0.111 CB 0.961 10 residues pruned to eliminate duplicates Z: 9 14.099 2.018 0.910 0.587 0.875 0.375 CB 1.360 8 residues pruned to eliminate duplicates Z: 9 10.052 1.874 0.690 0.697 0.750 0.250 CB 1.250 9 residues pruned to eliminate duplicates Z: 9 7.081 1.904 0.276 0.423 0.750 0.125 CB 1.490 9 residues pruned to eliminate duplicates Z: 11 8.788 1.905 0.225 0.490 0.900 0.200 CB 1.337 11 residues pruned to eliminate duplicates Z: 8 11.332 2.065 0.411 0.686 0.857 0.143 CB 1.446 8 residues pruned to eliminate duplicates Z: 9 14.118 2.030 0.866 0.731 0.875 0.750 CB 1.224 9 residues pruned to eliminate duplicates 6 1.473 1.327 0.330 0.339 0.400 0.400 CB 1.112 ? Z: 11 2.651 1.619 0.217 0.328 0.500 0.100 CB 1.027 Z: 8 4.621 1.550 0.365 0.528 0.714 0.286 CB 1.125 7 residues pruned to eliminate duplicates Z: 6 4.689 1.717 0.397 0.611 0.600 0.200 N 1.311 Z: 8 9.201 1.623 0.694 0.687 0.857 0.571 N 1.243 17 residues pruned to eliminate duplicates Z: 6 2.684 1.847 0.540 0.610 0.400 0.400 CB 0.951 6 residues pruned to eliminate duplicates Z: 9 6.425 1.616 0.494 0.473 0.875 0.125 CB 1.105 9 residues pruned to eliminate duplicates Z: 8 6.436 1.761 0.440 0.717 0.714 0.143 CB 1.104 8 residues pruned to eliminate duplicates Z: 7 8.279 1.729 0.551 0.776 0.833 0.333 CB 1.185 7 residues pruned to eliminate duplicates Z: 9 6.736 1.661 0.290 0.621 0.750 0.000 O 1.323 Z: 10 3.652 1.588 0.217 0.382 0.778 0.333 CB 0.918 10 residues pruned to eliminate duplicates Z: 6 2.539 1.685 0.012 0.366 0.800 0.600 CB 0.960 6 residues pruned to eliminate duplicates Z: 6 4.119 1.792 0.213 0.423 0.800 0.600 CB 1.148 6 residues pruned to eliminate duplicates 101 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 7 D: 10 E: 6 F: 8 G: 6 H: 7 I: 16 J: 9 K: 9 L: 8 CC for partial structure against native data = 9.57 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.299, Contrast = 0.480, Connect. = 0.637 for dens.mod. cycle 1 = 0.299, Contrast = 0.577, Connect. = 0.659 for dens.mod. cycle 2 = 0.299, Contrast = 0.613, Connect. = 0.691 for dens.mod. cycle 3 = 0.299, Contrast = 0.614, Connect. = 0.703 for dens.mod. cycle 4 = 0.299, Contrast = 0.614, Connect. = 0.710 for dens.mod. cycle 5 = 0.299, Contrast = 0.614, Connect. = 0.715 for dens.mod. cycle 6 = 0.299, Contrast = 0.612, Connect. = 0.719 for dens.mod. cycle 7 = 0.299, Contrast = 0.612, Connect. = 0.722 for dens.mod. cycle 8 = 0.299, Contrast = 0.610, Connect. = 0.725 for dens.mod. cycle 9 = 0.299, Contrast = 0.610, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1038 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 288 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 5.364 1.840 0.137 0.474 1.000 0.600 CB 1.177 B: 10 9.526 1.642 0.711 0.607 0.889 0.556 CB 1.149 C: 10 10.821 1.859 0.645 0.504 0.889 0.333 N 1.321 D: 7 5.599 1.692 0.403 0.470 0.833 0.333 CB 1.191 6 residues pruned to eliminate duplicates E: 6 4.945 1.875 0.302 0.366 1.000 0.800 CB 1.046 F: 7 6.896 1.856 0.556 0.536 0.833 0.667 CB 1.128 G: 6 10.586 1.817 0.869 0.476 1.000 0.400 O 1.427 H: 7 2.660 1.669 -0.133 0.369 0.833 0.833 CB 1.036 7 residues pruned to eliminate duplicates I: 6 5.787 1.599 0.425 0.519 1.000 0.600 CB 1.115 J: 8 5.533 1.644 0.633 0.562 0.714 0.571 CB 1.027 K: 13 5.958 1.846 0.326 0.499 0.750 0.500 CB 0.938 9 residues pruned to eliminate duplicates L: 8 8.316 1.852 0.258 0.543 0.857 0.286 N 1.509 6 1.425 1.394 0.558 0.351 0.600 0.400 CB 0.575 ? M: 7 4.487 1.453 0.462 0.484 0.833 0.500 O 1.051 N: 7 2.852 1.566 0.330 0.240 0.667 0.500 N 1.133 O: 6 8.068 1.752 0.366 0.564 1.000 0.800 CB 1.417 7 1.826 1.711 0.310 0.241 0.500 0.333 CB 0.898 ? P: 11 3.927 1.459 0.671 0.255 0.700 0.300 N 0.963 Q: 10 4.400 1.574 0.517 0.360 0.667 0.444 CB 1.071 R: 12 10.487 1.442 0.935 0.815 0.909 0.364 CB 0.948 S: 6 4.051 1.631 0.090 0.501 0.800 0.600 N 1.272 T: 9 6.452 1.833 0.108 0.477 0.750 0.500 N 1.533 U: 6 4.787 1.883 0.418 0.553 0.800 0.400 CB 0.951 V: 6 2.417 1.711 -0.190 0.418 0.800 0.400 CB 1.062 W: 9 3.469 1.848 0.158 0.334 0.625 0.375 CB 1.099 9 residues pruned to eliminate duplicates X: 8 2.825 1.758 -0.255 0.333 0.714 0.571 CB 1.371 Y: 6 3.669 1.667 0.613 0.297 0.600 0.400 CB 1.276 Z: 7 2.239 1.509 0.327 0.246 0.500 0.500 CB 1.224 Z: 7 4.974 1.476 0.483 0.501 0.667 0.500 CB 1.390 Z: 6 4.101 1.390 0.071 0.591 1.000 0.600 CB 1.130 Z: 9 5.091 1.828 0.334 0.212 1.000 0.375 CB 1.037 Z: 6 2.137 1.344 0.289 0.272 0.600 0.400 O 1.191 Z: 6 7.204 1.882 0.354 0.702 0.800 0.400 CB 1.315 4 residues pruned to eliminate duplicates Z: 9 4.079 1.521 0.550 0.225 0.750 0.500 CB 1.125 Z: 9 5.015 1.774 0.334 0.429 0.750 0.500 CB 1.075 9 residues pruned to eliminate duplicates Z: 10 3.374 1.698 0.228 0.161 0.556 0.111 CB 1.467 Z: 7 5.875 1.447 0.727 0.662 0.833 0.833 CB 0.991 Z: 7 3.777 1.498 0.226 0.308 0.833 0.333 CB 1.247 Z: 11 6.316 1.725 0.377 0.351 0.800 0.500 CB 1.235 Z: 9 3.205 1.675 -0.084 0.232 0.875 0.375 CB 1.153 Z: 8 5.388 1.777 0.057 0.535 0.714 0.286 CB 1.466 Z: 6 2.121 1.781 0.222 0.167 0.600 0.000 CB 1.088 Z: 10 5.621 1.408 0.561 0.342 0.889 0.444 N 1.140 7 1.787 1.276 0.226 0.250 0.667 0.667 N 0.933 ? Z: 6 3.040 1.796 0.416 0.294 0.600 0.400 CB 1.121 Z: 11 5.351 1.767 0.416 0.312 0.700 0.500 CB 1.190 10 residues pruned to eliminate duplicates Z: 6 2.239 1.420 0.411 0.346 0.600 0.600 O 0.984 Z: 11 8.711 1.519 0.546 0.543 0.900 0.300 N 1.250 Z: 8 5.815 1.782 0.558 0.667 0.857 0.714 CB 0.792 Z: 6 3.034 1.555 0.260 0.484 1.000 0.400 CB 0.704 Z: 6 5.190 1.897 0.335 0.314 0.800 0.800 CB 1.407 12 residues pruned to eliminate duplicates Z: 6 4.546 1.095 0.831 0.455 1.000 0.400 CA 1.062 Z: 6 4.402 1.606 0.062 0.350 1.000 0.600 N 1.358 Z: 8 2.153 1.396 0.114 0.240 0.571 0.286 O 1.237 Z: 8 4.257 1.451 0.517 0.178 1.000 0.286 N 1.078 Z: 8 3.321 1.680 -0.028 0.327 0.714 0.286 CB 1.301 5 residues pruned to eliminate duplicates Z: 6 2.722 1.461 0.524 0.323 0.600 0.400 CB 1.106 Z: 7 2.856 1.491 0.110 0.357 0.833 0.667 CB 0.986 Using tripeptides from previous cycle as seeds Z: 6 2.685 1.738 -0.056 0.271 0.800 0.400 CB 1.188 6 residues pruned to eliminate duplicates Z: 8 4.585 1.819 -0.052 0.382 0.857 0.571 CB 1.330 8 residues pruned to eliminate duplicates Z: 12 5.185 1.561 0.738 0.222 0.636 0.091 CB 1.254 Z: 6 5.252 1.309 0.581 0.773 1.000 0.600 O 0.892 Z: 7 8.487 1.458 0.775 0.763 1.000 0.833 CB 1.060 Z: 8 5.604 1.366 0.383 0.665 0.857 0.429 N 1.123 8 residues pruned to eliminate duplicates Z: 12 4.481 1.547 0.346 0.262 0.636 0.364 CB 1.337 Z: 6 3.447 1.554 0.292 0.378 0.800 0.400 O 1.093 6 residues pruned to eliminate duplicates 9 1.983 1.517 0.198 0.074 0.625 0.375 CB 1.076 ? Z: 21 6.795 1.607 0.697 0.193 0.650 0.150 CB 1.237 7 residues pruned to eliminate duplicates Z: 7 6.735 1.645 0.856 0.565 0.833 0.333 CB 1.015 7 residues pruned to eliminate duplicates Z: 7 5.953 1.763 0.566 0.374 0.667 0.167 CB 1.511 7 residues pruned to eliminate duplicates Z: 10 6.606 1.735 0.512 0.431 0.667 0.444 CB 1.353 10 residues pruned to eliminate duplicates Z: 9 8.075 1.723 0.590 0.487 0.750 0.250 CB 1.408 9 residues pruned to eliminate duplicates Z: 7 4.050 1.801 0.332 0.183 0.667 0.333 O 1.513 7 residues pruned to eliminate duplicates Z: 8 4.377 1.709 0.512 0.270 0.571 0.143 O 1.454 8 residues pruned to eliminate duplicates Z: 6 5.934 1.862 0.837 0.281 0.600 0.000 CB 1.657 Z: 9 3.618 1.670 0.350 0.397 0.625 0.250 CB 1.013 10 residues pruned to eliminate duplicates Z: 9 8.971 1.899 0.414 0.628 0.625 0.375 CB 1.676 9 residues pruned to eliminate duplicates Z: 7 5.811 1.925 0.269 0.484 0.667 0.167 CB 1.480 7 residues pruned to eliminate duplicates Z: 7 6.472 1.882 0.575 0.421 0.667 0.167 O 1.451 7 residues pruned to eliminate duplicates Z: 17 8.759 1.703 0.499 0.317 0.750 0.312 CB 1.401 17 residues pruned to eliminate duplicates Z: 12 11.772 1.827 0.449 0.612 0.818 0.727 O 1.474 11 residues pruned to eliminate duplicates Z: 10 12.085 1.753 0.492 0.813 0.889 0.889 O 1.320 10 residues pruned to eliminate duplicates Z: 11 8.686 1.851 0.543 0.522 0.700 0.600 CB 1.345 11 residues pruned to eliminate duplicates Z: 17 9.224 1.818 0.382 0.482 0.625 0.312 CB 1.495 17 residues pruned to eliminate duplicates Z: 9 9.112 1.820 0.636 0.779 0.750 0.250 CB 1.128 Z: 8 5.893 1.756 0.650 0.792 0.857 0.571 CB 0.694 7 residues pruned to eliminate duplicates Z: 9 11.799 1.785 0.976 0.808 1.000 0.375 CB 0.904 10 residues pruned to eliminate duplicates Z: 9 6.325 1.716 0.663 0.774 0.875 0.625 CB 0.703 9 residues pruned to eliminate duplicates Z: 10 9.021 1.770 0.696 0.829 0.889 0.667 CB 0.848 10 residues pruned to eliminate duplicates Z: 6 8.863 1.986 0.931 0.614 0.800 0.600 CB 1.159 Z: 9 8.748 1.847 0.401 0.742 1.000 0.625 CB 0.962 15 residues pruned to eliminate duplicates Z: 8 7.958 1.958 0.428 0.501 0.714 0.000 CB 1.504 Z: 6 5.360 2.104 0.319 0.752 0.600 0.400 CB 1.149 14 residues pruned to eliminate duplicates Z: 9 7.581 1.581 0.557 0.699 0.750 0.500 CB 1.211 9 residues pruned to eliminate duplicates Z: 9 3.902 1.975 0.389 0.229 0.625 0.125 CB 1.103 9 residues pruned to eliminate duplicates Z: 13 5.883 1.776 0.384 0.342 0.833 0.417 CB 0.984 Z: 6 4.752 1.890 0.398 0.715 0.800 0.600 CB 0.827 11 residues pruned to eliminate duplicates Z: 7 5.962 1.662 0.392 0.566 0.833 0.500 O 1.185 10 residues pruned to eliminate duplicates 132 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 11 E: 6 F: 6 G: 8 H: 12 I: 6 J: 7 K: 8 L: 7 M: 6 N: 16 O: 9 P: 11 CC for partial structure against native data = 12.39 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.299, Contrast = 0.482, Connect. = 0.648 for dens.mod. cycle 1 = 0.299, Contrast = 0.566, Connect. = 0.664 for dens.mod. cycle 2 = 0.299, Contrast = 0.608, Connect. = 0.696 for dens.mod. cycle 3 = 0.299, Contrast = 0.608, Connect. = 0.704 for dens.mod. cycle 4 = 0.299, Contrast = 0.609, Connect. = 0.710 for dens.mod. cycle 5 = 0.299, Contrast = 0.608, Connect. = 0.716 for dens.mod. cycle 6 = 0.299, Contrast = 0.608, Connect. = 0.719 for dens.mod. cycle 7 = 0.299, Contrast = 0.608, Connect. = 0.722 for dens.mod. cycle 8 = 0.299, Contrast = 0.607, Connect. = 0.724 for dens.mod. cycle 9 = 0.299, Contrast = 0.606, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1047 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 2.421 1.883 0.472 0.100 0.600 0.400 CB 1.085 B: 12 4.649 1.693 0.345 0.155 0.818 0.455 CB 1.149 C: 8 12.713 1.889 0.237 0.707 1.000 0.571 CB 1.704 D: 6 7.102 2.044 0.226 0.605 1.000 0.600 N 1.147 E: 14 4.827 1.617 0.339 0.305 0.769 0.385 CB 0.999 F: 6 4.577 1.894 0.251 0.337 0.800 0.400 N 1.291 G: 10 4.699 1.579 -0.091 0.565 0.889 0.333 CB 1.152 H: 6 6.075 1.965 0.647 0.740 0.600 0.400 CB 1.129 I: 9 5.553 1.764 0.600 0.328 0.625 0.375 N 1.344 J: 11 7.896 1.882 0.805 0.805 0.700 0.600 CB 0.805 6 residues pruned to eliminate duplicates K: 8 4.386 1.602 0.352 0.543 0.571 0.429 CB 1.283 L: 8 7.460 1.869 0.279 0.384 0.857 0.429 N 1.557 M: 12 8.451 1.684 0.564 0.783 0.818 0.727 CB 0.922 11 residues pruned to eliminate duplicates N: 9 9.407 1.703 0.331 0.875 0.875 0.750 O 1.219 O: 7 3.619 1.660 0.370 0.268 0.667 0.500 N 1.268 P: 9 8.657 1.676 0.557 0.543 0.875 0.625 N 1.286 Q: 7 8.386 1.906 0.534 0.592 0.667 0.667 N 1.608 R: 6 3.856 1.680 0.100 0.450 0.800 0.400 CB 1.227 S: 7 2.225 1.491 0.613 0.278 0.500 0.333 CB 0.971 T: 10 7.971 1.845 0.526 0.424 0.667 0.222 CB 1.533 8 residues pruned to eliminate duplicates U: 10 8.652 1.670 0.595 0.479 0.889 0.222 N 1.245 6 residues pruned to eliminate duplicates V: 12 10.448 1.645 0.807 0.811 0.909 0.364 CB 0.889 W: 6 2.344 1.632 0.598 0.100 0.600 0.400 CB 1.117 X: 8 3.305 1.615 0.097 0.214 0.714 0.286 N 1.382 6 1.489 1.636 0.121 0.100 0.600 0.200 CB 1.009 ? Y: 10 5.153 1.773 0.424 0.339 0.556 0.222 N 1.460 Z: 7 5.316 1.807 -0.011 0.752 1.000 0.667 CB 0.970 Z: 9 6.450 1.636 0.539 0.671 0.875 0.375 CB 0.884 19 residues pruned to eliminate duplicates Z: 8 2.192 1.257 0.343 0.291 0.714 0.286 CB 0.868 Z: 7 2.632 1.661 -0.127 0.713 0.833 0.667 CB 0.733 6 1.869 1.572 -0.097 0.271 0.600 0.400 CB 1.274 ? Z: 7 5.889 1.844 0.443 0.387 0.667 0.333 O 1.528 6 1.475 1.604 -0.209 0.199 0.600 0.400 N 1.239 ? Z: 6 3.041 1.648 -0.075 0.304 0.800 0.400 O 1.386 Z: 12 5.797 1.408 0.506 0.359 0.818 0.364 N 1.174 Z: 9 3.476 1.466 0.373 0.180 0.750 0.250 O 1.197 Z: 12 3.682 1.527 0.606 0.339 0.545 0.182 N 0.990 Z: 6 9.850 1.800 0.593 0.564 1.000 0.600 O 1.444 Z: 8 5.290 1.732 0.286 0.806 0.571 0.571 O 1.203 8 residues pruned to eliminate duplicates Z: 8 4.134 1.413 0.583 0.387 0.857 0.429 CB 0.919 Z: 9 3.384 1.413 0.024 0.371 1.000 0.375 CB 0.949 Z: 7 6.695 1.892 0.550 0.404 0.833 0.333 N 1.237 Z: 6 5.830 1.518 0.496 0.520 1.000 0.600 O 1.125 Z: 8 2.222 1.300 0.402 0.272 0.714 0.429 CB 0.835 Z: 6 5.118 1.793 -0.129 0.572 1.000 0.800 N 1.367 Z: 6 3.542 1.547 0.103 0.492 0.800 0.800 CB 1.170 Z: 9 4.184 1.653 0.229 0.318 0.875 0.625 CB 1.018 Z: 7 2.617 1.264 0.401 0.304 0.833 0.333 CB 0.901 Z: 6 3.956 1.460 0.355 0.282 1.000 0.400 CB 1.143 Z: 8 10.089 1.618 0.788 0.778 0.857 0.714 O 1.202 7 residues pruned to eliminate duplicates Z: 7 2.172 1.503 0.113 0.194 0.667 0.500 CB 1.146 Z: 9 3.159 1.311 0.402 0.301 0.875 0.625 CB 0.867 6 1.330 1.199 0.864 0.134 0.600 0.400 N 0.699 ? Z: 10 3.446 1.827 0.023 0.491 0.667 0.333 CB 0.930 6 1.553 1.207 0.661 0.298 0.600 0.600 CB 0.724 ? 6 1.338 1.395 0.271 0.100 0.600 0.400 CB 0.937 ? Z: 11 7.854 1.785 0.480 0.708 0.700 0.600 CB 1.111 7 residues pruned to eliminate duplicates Z: 9 2.098 1.259 0.488 0.302 0.750 0.500 CB 0.658 Z: 8 5.609 1.689 0.469 0.354 0.857 0.286 O 1.168 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.425 1.873 0.524 0.460 0.800 0.600 CB 1.107 Z: 8 6.056 1.502 0.208 0.755 1.000 0.857 CB 1.005 7 residues pruned to eliminate duplicates Z: 12 8.475 1.712 0.921 0.794 0.818 0.545 CB 0.734 12 residues pruned to eliminate duplicates Z: 7 2.160 1.733 0.004 0.289 0.667 0.500 CB 0.963 7 residues pruned to eliminate duplicates Z: 10 6.419 1.926 0.159 0.218 0.889 0.667 CB 1.502 10 residues pruned to eliminate duplicates Z: 7 2.663 1.865 0.202 0.325 0.500 0.500 CB 1.176 7 residues pruned to eliminate duplicates Z: 7 3.689 1.541 0.627 0.237 0.667 0.333 CB 1.222 Z: 7 5.619 1.875 0.260 0.505 0.667 0.000 CB 1.449 Z: 7 5.211 1.502 0.626 0.325 0.833 0.333 N 1.267 5 residues pruned to eliminate duplicates Z: 7 3.004 1.107 0.708 0.398 0.833 0.333 N 0.867 Z: 6 2.774 1.213 0.574 0.508 1.000 0.600 CB 0.645 6 residues pruned to eliminate duplicates Z: 6 2.628 1.396 0.577 0.290 0.800 0.200 N 0.844 7 residues pruned to eliminate duplicates Z: 10 7.841 1.493 0.239 0.571 1.000 0.556 CB 1.319 Z: 9 4.824 1.114 1.022 0.461 0.875 0.375 O 0.901 Z: 6 3.732 1.623 0.018 0.768 1.000 1.000 CB 0.797 Z: 6 4.589 1.559 0.307 0.786 1.000 0.800 CB 0.783 6 residues pruned to eliminate duplicates Z: 7 2.951 1.278 0.378 0.519 0.833 0.500 O 0.806 Z: 6 3.110 1.781 0.686 0.328 0.400 0.200 CB 1.397 Z: 7 3.347 1.622 0.134 0.400 0.667 0.167 O 1.239 7 residues pruned to eliminate duplicates Z: 6 6.197 1.565 0.355 0.683 1.000 0.400 O 1.105 6 residues pruned to eliminate duplicates Z: 9 10.241 1.827 0.499 0.653 0.875 0.375 O 1.310 9 residues pruned to eliminate duplicates Z: 11 7.103 1.837 0.313 0.595 0.600 0.400 CB 1.417 Z: 6 3.724 1.683 0.773 0.500 0.600 0.400 CB 0.929 Z: 6 2.531 1.546 0.673 0.608 0.400 0.200 N 0.988 Z: 6 7.517 1.780 0.540 0.619 0.800 0.200 O 1.369 6 residues pruned to eliminate duplicates Z: 11 7.413 1.635 0.376 0.618 0.700 0.400 N 1.331 10 residues pruned to eliminate duplicates Z: 7 5.593 1.730 0.653 0.428 0.667 0.167 N 1.290 7 residues pruned to eliminate duplicates Z: 11 5.544 1.708 0.206 0.291 0.800 0.200 O 1.345 5 residues pruned to eliminate duplicates Z: 6 6.587 1.780 0.566 0.745 1.000 0.800 O 0.849 Z: 11 9.880 1.588 0.507 0.820 0.800 0.700 O 1.237 17 residues pruned to eliminate duplicates Z: 8 8.078 1.801 0.329 0.606 0.857 0.714 N 1.346 16 residues pruned to eliminate duplicates Z: 10 8.695 1.750 0.360 0.718 0.778 0.778 CB 1.286 10 residues pruned to eliminate duplicates Z: 12 11.398 1.526 0.488 0.827 1.000 0.636 CB 1.141 8 residues pruned to eliminate duplicates Z: 7 12.851 1.947 0.406 0.885 1.000 0.833 N 1.384 7 residues pruned to eliminate duplicates 6 1.578 1.582 0.052 0.100 0.800 0.400 N 0.884 ? Z: 11 4.621 1.685 0.138 0.336 0.700 0.200 N 1.302 Z: 11 11.645 2.003 0.663 0.703 0.900 0.800 CB 1.021 12 residues pruned to eliminate duplicates Z: 11 9.199 1.962 0.517 0.767 0.900 0.800 CB 0.857 11 residues pruned to eliminate duplicates Z: 11 14.448 2.023 0.902 0.746 0.900 0.600 CB 1.059 11 residues pruned to eliminate duplicates Z: 11 11.513 2.004 0.586 0.733 0.800 0.600 CB 1.161 11 residues pruned to eliminate duplicates Z: 13 10.954 1.938 0.515 0.664 0.917 0.667 CB 1.010 13 residues pruned to eliminate duplicates Z: 13 9.530 1.814 0.369 0.673 0.750 0.583 CB 1.259 12 residues pruned to eliminate duplicates Z: 11 8.345 1.918 0.145 0.791 1.000 0.500 CB 0.931 11 residues pruned to eliminate duplicates Z: 9 2.945 1.789 0.389 0.231 0.500 0.125 CB 1.148 9 residues pruned to eliminate duplicates Z: 10 7.391 1.927 0.463 0.545 0.667 0.111 CB 1.253 10 residues pruned to eliminate duplicates Z: 12 8.670 1.952 0.587 0.435 0.727 0.182 CB 1.240 12 residues pruned to eliminate duplicates Z: 8 2.614 1.726 0.471 0.344 0.429 0.286 O 1.076 Z: 6 4.310 1.798 0.303 0.506 0.800 0.600 CB 1.023 6 residues pruned to eliminate duplicates Z: 7 2.634 1.729 0.148 0.559 0.500 0.500 CB 1.023 15 residues pruned to eliminate duplicates Z: 10 9.586 1.864 0.175 0.640 1.000 0.444 N 1.279 10 residues pruned to eliminate duplicates 131 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 8 D: 6 E: 7 F: 9 G: 7 H: 7 I: 9 J: 6 K: 13 L: 19 M: 12 N: 13 CC for partial structure against native data = 12.91 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.299, Contrast = 0.483, Connect. = 0.653 for dens.mod. cycle 1 = 0.299, Contrast = 0.559, Connect. = 0.665 for dens.mod. cycle 2 = 0.299, Contrast = 0.601, Connect. = 0.696 for dens.mod. cycle 3 = 0.299, Contrast = 0.602, Connect. = 0.706 for dens.mod. cycle 4 = 0.299, Contrast = 0.603, Connect. = 0.711 for dens.mod. cycle 5 = 0.299, Contrast = 0.604, Connect. = 0.715 for dens.mod. cycle 6 = 0.299, Contrast = 0.604, Connect. = 0.719 for dens.mod. cycle 7 = 0.299, Contrast = 0.603, Connect. = 0.721 for dens.mod. cycle 8 = 0.299, Contrast = 0.602, Connect. = 0.723 for dens.mod. cycle 9 = 0.299, Contrast = 0.602, Connect. = 0.725 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1069 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 302 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.282 2.191 0.151 0.441 0.800 0.600 N 0.773 B: 11 6.898 1.841 0.303 0.631 0.900 0.400 CB 0.894 C: 9 6.065 1.942 0.434 0.357 0.750 0.500 N 1.198 D: 6 2.477 1.678 -0.003 0.299 0.800 0.600 CB 1.036 E: 12 6.722 1.702 -0.108 0.549 0.909 0.273 CB 1.400 F: 7 6.063 1.860 0.090 0.327 1.000 0.500 CB 1.476 G: 11 9.732 1.982 0.617 0.365 0.700 0.500 CB 1.585 H: 7 8.771 2.001 0.195 0.670 0.833 0.667 N 1.536 I: 9 7.520 1.910 0.289 0.837 0.875 0.875 CB 0.923 9 residues pruned to eliminate duplicates J: 8 7.334 1.598 0.458 0.484 0.857 0.286 O 1.411 K: 9 6.266 1.846 0.269 0.302 0.875 0.625 N 1.347 L: 9 6.879 1.796 0.123 0.483 0.875 0.250 N 1.403 M: 19 8.862 1.779 0.350 0.395 0.667 0.222 CB 1.457 19 residues pruned to eliminate duplicates N: 8 5.779 1.842 0.724 0.332 0.571 0.429 CB 1.446 O: 10 7.601 1.651 0.423 0.640 0.778 0.556 N 1.217 P: 9 7.737 1.737 0.390 0.356 0.875 0.500 N 1.512 Q: 8 7.807 1.952 0.060 0.573 0.857 0.714 CB 1.551 R: 6 2.004 1.483 0.779 0.299 0.400 0.400 C 1.062 S: 8 6.711 1.886 0.575 0.198 0.857 0.714 CB 1.426 T: 9 4.735 1.689 0.030 0.423 1.000 0.375 CB 1.043 U: 8 5.333 1.754 0.239 0.423 0.714 0.429 N 1.407 6 residues pruned to eliminate duplicates V: 10 5.216 1.755 0.442 0.358 0.667 0.556 N 1.201 W: 6 4.541 1.640 0.533 0.303 0.800 0.600 O 1.257 X: 9 8.049 1.983 0.111 0.507 0.875 0.625 CB 1.466 7 residues pruned to eliminate duplicates Y: 8 9.098 1.880 0.062 0.574 1.000 0.714 N 1.603 7 residues pruned to eliminate duplicates Z: 6 3.167 1.710 -0.275 0.575 1.000 0.600 CB 1.063 Z: 7 2.678 1.878 0.018 0.189 0.667 0.167 CB 1.245 Z: 6 4.776 1.418 0.438 0.560 0.800 0.400 C 1.235 Z: 7 4.936 1.658 0.545 0.279 1.000 0.333 CB 1.009 Z: 6 5.871 1.849 0.151 0.580 1.000 1.000 CB 1.143 Z: 6 2.523 1.426 0.287 0.466 0.600 0.600 N 1.061 Z: 8 4.057 1.476 0.284 0.312 0.857 0.571 CB 1.163 Z: 10 9.992 1.972 0.033 0.889 1.000 0.889 CB 1.178 Z: 8 4.234 2.128 -0.283 0.520 0.714 0.286 CB 1.439 11 residues pruned to eliminate duplicates Z: 10 5.316 1.858 0.364 0.311 0.667 0.444 CB 1.293 Z: 9 8.651 1.788 0.462 0.552 0.875 0.625 CB 1.271 Z: 12 4.932 1.624 0.597 0.270 0.727 0.455 CB 1.024 Z: 6 3.745 1.604 0.594 0.455 0.600 0.600 O 1.143 Z: 7 8.370 1.677 0.789 0.588 0.833 0.500 CB 1.255 Z: 12 5.996 1.801 0.391 0.659 0.727 0.636 CB 0.857 Z: 7 3.160 1.861 0.390 0.349 0.500 0.333 CB 1.174 Z: 9 2.545 1.696 0.445 0.214 0.375 0.250 O 1.372 Z: 9 6.688 1.679 0.793 0.358 0.625 0.250 N 1.464 9 residues pruned to eliminate duplicates Z: 6 4.591 1.676 0.832 0.363 0.800 0.400 CB 0.969 Z: 11 4.550 1.536 0.670 0.269 0.700 0.400 CB 1.042 12 residues pruned to eliminate duplicates Z: 11 5.876 1.685 0.380 0.289 0.800 0.200 N 1.267 Z: 7 4.093 1.571 0.308 0.444 0.833 0.500 CB 1.033 Z: 7 2.836 1.324 0.434 0.378 0.833 0.500 CB 0.833 Z: 6 3.533 1.537 0.390 0.494 1.000 0.600 CB 0.744 Z: 10 3.188 1.481 -0.004 0.409 0.778 0.667 N 1.020 Z: 9 3.970 1.774 -0.023 0.353 0.750 0.500 CB 1.266 9 residues pruned to eliminate duplicates Z: 8 4.846 1.696 0.246 0.290 0.857 0.571 CB 1.279 11 residues pruned to eliminate duplicates Z: 6 4.751 1.585 0.358 0.703 0.800 0.800 CB 1.025 Z: 7 3.700 1.482 0.451 0.270 1.000 0.500 CB 0.912 Z: 6 2.690 1.424 0.583 0.274 0.600 0.400 O 1.148 Z: 6 2.758 1.436 0.055 0.410 0.800 0.400 CB 1.119 Z: 12 5.018 1.715 0.183 0.191 0.727 0.545 O 1.485 Z: 7 8.612 1.883 0.605 0.621 0.833 0.500 CB 1.245 7 residues pruned to eliminate duplicates Z: 6 2.992 1.656 0.057 0.476 0.600 0.400 CB 1.305 Z: 6 2.897 1.386 0.120 0.370 0.800 0.600 N 1.199 Z: 7 2.355 1.409 0.701 0.280 0.500 0.333 N 1.028 Z: 6 6.367 1.564 0.487 0.771 0.800 0.800 CB 1.205 Z: 8 7.428 1.786 0.313 0.444 1.000 0.714 N 1.268 Z: 7 4.784 1.560 0.503 0.289 0.833 0.333 CB 1.267 Z: 7 2.371 1.460 0.316 0.233 0.667 0.167 CB 1.031 Z: 12 2.515 1.397 0.232 0.311 0.545 0.273 O 0.996 5 residues pruned to eliminate duplicates Z: 7 10.603 1.717 0.494 0.839 1.000 0.833 CB 1.261 6 residues pruned to eliminate duplicates Z: 7 6.814 1.718 0.388 0.376 0.833 0.667 N 1.597 Z: 7 5.387 1.414 1.088 0.390 0.833 0.333 CB 1.004 7 residues pruned to eliminate duplicates Z: 11 4.814 1.574 0.363 0.442 0.600 0.400 CB 1.256 10 residues pruned to eliminate duplicates Z: 11 5.605 1.578 0.185 0.362 0.800 0.500 CB 1.373 Z: 9 3.353 1.353 0.081 0.474 0.750 0.625 O 1.110 Z: 6 3.113 1.413 0.159 0.411 0.800 0.600 N 1.167 Z: 9 3.561 1.401 0.193 0.377 0.750 0.375 CB 1.145 Z: 9 4.932 1.571 0.451 0.308 0.750 0.500 CB 1.263 Z: 11 4.790 1.262 0.343 0.473 0.900 0.300 CB 1.021 Z: 8 5.692 1.613 0.014 0.628 1.000 0.571 CB 1.166 Z: 6 4.816 1.488 0.620 0.535 1.000 0.800 CB 0.864 Z: 11 4.230 1.877 0.438 0.179 0.700 0.400 CB 1.043 Using tripeptides from previous cycle as seeds Z: 9 10.162 1.905 0.356 0.550 0.875 0.625 CB 1.515 9 residues pruned to eliminate duplicates Z: 8 8.972 1.971 0.179 0.497 1.000 0.714 CB 1.464 8 residues pruned to eliminate duplicates Z: 7 3.841 1.593 0.037 0.443 0.833 0.667 CB 1.207 8 1.418 1.258 0.608 0.253 0.857 0.143 CB 0.411 ? Z: 6 3.585 1.435 0.602 0.564 0.800 0.800 N 0.819 6 residues pruned to eliminate duplicates Z: 10 6.715 1.822 0.323 0.252 0.778 0.222 N 1.588 Z: 7 3.990 1.734 -0.190 0.463 0.833 0.333 N 1.444 6 residues pruned to eliminate duplicates Z: 8 3.155 1.419 0.654 0.271 0.714 0.143 CB 0.922 Z: 6 6.230 1.613 1.139 0.340 0.800 0.000 CB 1.201 8 residues pruned to eliminate duplicates Z: 7 3.997 1.391 0.744 0.440 0.833 0.167 O 0.858 Z: 6 3.793 1.425 0.417 0.544 0.800 0.200 O 1.006 6 residues pruned to eliminate duplicates Z: 7 7.247 1.622 0.774 0.655 0.667 0.500 O 1.335 7 residues pruned to eliminate duplicates Z: 7 2.478 1.620 0.200 0.216 0.667 0.167 N 1.090 Z: 8 5.439 1.620 -0.016 0.722 0.857 0.714 CB 1.232 5 residues pruned to eliminate duplicates Z: 14 7.447 1.717 0.626 0.694 0.769 0.462 CB 0.806 10 residues pruned to eliminate duplicates Z: 13 10.399 1.739 0.521 0.689 0.833 0.500 CB 1.145 12 residues pruned to eliminate duplicates Z: 11 7.757 1.811 0.582 0.661 0.800 0.700 CB 0.922 11 residues pruned to eliminate duplicates Z: 9 3.313 1.835 0.295 0.295 0.500 0.375 CB 1.240 9 residues pruned to eliminate duplicates Z: 8 6.468 1.819 0.640 0.691 0.714 0.286 CB 0.963 8 residues pruned to eliminate duplicates Z: 7 11.471 1.888 0.526 0.734 1.000 0.500 CB 1.317 Z: 6 8.704 1.902 0.689 0.769 0.800 0.200 CB 1.193 Z: 7 2.506 1.525 0.539 0.276 0.667 0.333 CB 0.843 Z: 7 6.433 1.866 0.527 0.510 1.000 0.667 CB 0.912 5 residues pruned to eliminate duplicates Z: 9 6.277 1.644 0.593 0.575 0.750 0.375 N 1.051 9 residues pruned to eliminate duplicates Z: 13 5.501 1.861 0.283 0.423 0.667 0.417 CB 1.081 9 residues pruned to eliminate duplicates Z: 7 8.601 1.806 0.345 0.733 0.833 0.500 N 1.406 7 residues pruned to eliminate duplicates Z: 14 3.507 1.916 0.089 0.255 0.615 0.462 CB 1.003 14 residues pruned to eliminate duplicates Z: 16 13.621 1.881 0.750 0.364 0.800 0.467 CB 1.545 16 residues pruned to eliminate duplicates Z: 7 14.261 1.906 0.482 0.845 1.000 1.000 N 1.533 7 residues pruned to eliminate duplicates Z: 7 11.668 1.939 0.465 0.768 0.833 0.833 N 1.587 7 residues pruned to eliminate duplicates Z: 8 12.498 1.849 0.387 0.725 1.000 0.714 CB 1.504 8 residues pruned to eliminate duplicates Z: 10 10.560 1.681 0.467 0.653 1.000 0.667 O 1.238 10 residues pruned to eliminate duplicates 6 1.126 1.376 0.392 0.363 0.800 0.000 CB 0.381 ? Z: 14 6.107 1.760 0.497 0.412 0.538 0.154 CB 1.308 14 residues pruned to eliminate duplicates Z: 14 6.547 1.647 0.322 0.484 0.692 0.462 CB 1.224 14 residues pruned to eliminate duplicates Z: 14 13.823 1.992 0.509 0.678 0.923 0.692 CB 1.173 23 residues pruned to eliminate duplicates Z: 12 15.587 2.086 0.716 0.691 0.818 0.545 CB 1.348 14 residues pruned to eliminate duplicates Z: 14 13.847 2.011 0.610 0.740 0.769 0.615 CB 1.243 14 residues pruned to eliminate duplicates Z: 12 10.267 2.098 0.282 0.571 0.727 0.455 CB 1.477 12 residues pruned to eliminate duplicates Z: 9 8.265 2.258 0.201 0.475 0.750 0.625 CB 1.473 9 residues pruned to eliminate duplicates Z: 18 13.014 1.788 0.652 0.479 0.882 0.529 N 1.238 18 residues pruned to eliminate duplicates Z: 8 7.587 2.039 0.455 0.550 0.714 0.286 CB 1.289 7 residues pruned to eliminate duplicates Z: 12 15.236 2.004 0.622 0.827 0.909 0.727 CB 1.172 14 residues pruned to eliminate duplicates Z: 13 12.639 2.049 0.224 0.761 0.833 0.583 CB 1.384 12 residues pruned to eliminate duplicates Z: 13 14.618 2.112 0.342 0.777 0.833 0.750 CB 1.399 12 residues pruned to eliminate duplicates Z: 6 3.390 1.478 0.634 0.395 0.600 0.000 CB 1.169 6 residues pruned to eliminate duplicates Z: 13 6.028 1.739 0.434 0.293 0.833 0.250 CB 1.056 Z: 7 4.675 1.916 0.254 0.290 0.667 0.167 CB 1.507 7 residues pruned to eliminate duplicates Z: 9 4.394 1.886 0.152 0.271 0.750 0.375 CB 1.236 9 residues pruned to eliminate duplicates Z: 9 6.742 1.930 0.183 0.425 0.750 0.375 CB 1.504 21 residues pruned to eliminate duplicates Z: 8 3.594 1.585 0.644 0.508 0.429 0.143 N 1.206 8 residues pruned to eliminate duplicates Z: 9 4.310 1.665 0.337 0.296 0.625 0.125 CB 1.376 5 residues pruned to eliminate duplicates 139 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 9 D: 8 E: 11 F: 6 G: 9 H: 8 I: 6 J: 7 K: 15 L: 16 M: 13 N: 15 CC for partial structure against native data = 14.75 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.299, Contrast = 0.494, Connect. = 0.654 for dens.mod. cycle 1 = 0.299, Contrast = 0.573, Connect. = 0.669 for dens.mod. cycle 2 = 0.299, Contrast = 0.614, Connect. = 0.702 for dens.mod. cycle 3 = 0.299, Contrast = 0.609, Connect. = 0.709 for dens.mod. cycle 4 = 0.299, Contrast = 0.605, Connect. = 0.714 for dens.mod. cycle 5 = 0.299, Contrast = 0.601, Connect. = 0.717 for dens.mod. cycle 6 = 0.299, Contrast = 0.599, Connect. = 0.720 for dens.mod. cycle 7 = 0.299, Contrast = 0.596, Connect. = 0.723 for dens.mod. cycle 8 = 0.299, Contrast = 0.596, Connect. = 0.724 for dens.mod. cycle 9 = 0.299, Contrast = 0.594, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1048 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: 6 4.159 1.839 0.339 0.366 0.600 0.200 N 1.454 B: 7 8.643 2.201 0.303 0.362 0.833 0.500 CB 1.713 C: 9 7.604 2.020 0.322 0.199 0.875 0.250 N 1.646 D: 7 2.865 1.602 0.585 0.381 0.500 0.333 N 1.046 E: 6 6.084 2.047 0.657 0.427 0.600 0.600 CB 1.443 7 residues pruned to eliminate duplicates F: 12 9.233 2.064 0.685 0.598 0.818 0.545 CB 0.891 G: 7 6.600 1.807 0.317 0.595 0.833 0.667 CB 1.241 H: 6 6.065 2.113 0.411 0.355 0.800 0.400 N 1.330 6 residues pruned to eliminate duplicates I: 7 12.004 2.029 0.039 0.784 1.000 0.500 CB 1.809 J: 8 11.994 1.751 0.524 0.771 1.000 0.714 CB 1.337 K: 12 12.550 1.973 0.498 0.758 0.909 0.636 CB 1.119 L: 9 3.528 1.625 0.159 0.638 0.750 0.625 CB 0.776 M: 8 5.411 1.733 0.307 0.489 0.857 0.571 CB 1.065 8 residues pruned to eliminate duplicates N: 8 9.514 1.906 0.581 0.570 0.857 0.429 CB 1.302 O: 12 3.973 1.647 -0.096 0.308 0.727 0.545 CB 1.371 P: 9 3.081 1.701 0.223 0.401 0.625 0.250 CB 0.929 Q: 9 7.488 1.795 0.466 0.493 0.750 0.500 CB 1.351 R: 11 5.223 1.805 0.189 0.292 0.700 0.500 CB 1.388 S: 7 9.514 2.167 0.372 0.638 0.667 0.500 O 1.722 T: 6 4.003 1.459 -0.086 0.610 1.000 0.800 CB 1.209 U: 6 3.734 1.764 0.346 0.341 0.600 0.600 N 1.393 V: 12 3.337 1.828 0.070 0.206 0.545 0.091 CB 1.337 W: 6 4.720 2.066 0.451 0.320 0.800 0.200 CB 1.073 X: 7 11.673 1.991 0.294 0.838 1.000 0.833 CB 1.382 16 residues pruned to eliminate duplicates Y: 6 6.229 1.936 -0.229 0.635 1.000 0.800 CB 1.643 Z: 10 11.632 2.252 0.356 0.815 0.778 0.667 CB 1.241 10 residues pruned to eliminate duplicates Z: 11 11.579 1.820 0.436 0.577 0.900 0.500 N 1.446 10 residues pruned to eliminate duplicates Z: 10 4.549 1.827 0.305 0.455 0.778 0.556 CB 0.857 Z: 7 6.208 1.981 -0.162 0.577 1.000 0.667 CB 1.418 Z: 12 7.047 2.163 0.504 0.135 0.545 0.364 O 1.886 Z: 10 4.323 1.537 0.501 0.307 0.667 0.222 N 1.161 Z: 9 7.250 1.833 0.097 0.558 0.875 0.500 CB 1.378 9 residues pruned to eliminate duplicates Z: 6 5.833 1.999 0.014 0.464 0.800 0.600 N 1.668 Z: 6 3.284 1.538 0.366 0.486 0.600 0.400 O 1.181 Z: 7 3.046 1.641 0.418 0.232 0.667 0.500 O 1.095 Z: 10 4.964 1.660 0.443 0.349 0.778 0.556 CB 1.046 Z: 7 2.178 1.518 0.090 0.411 0.667 0.500 CB 0.884 Z: 6 3.165 1.346 0.342 0.401 0.800 0.400 CB 1.087 Z: 8 3.553 1.946 -0.239 0.317 0.714 0.429 CB 1.554 Z: 8 5.253 2.338 0.513 0.122 0.714 0.143 N 1.264 Z: 6 2.766 1.634 0.096 0.442 0.800 0.800 O 0.916 Z: 7 5.664 1.666 0.489 0.425 1.000 0.667 CB 1.008 Z: 7 5.423 1.762 0.499 0.435 0.667 0.500 CB 1.345 Z: 7 3.819 1.510 0.282 0.312 0.833 0.333 O 1.191 Z: 8 6.316 1.677 0.022 0.698 0.857 0.857 O 1.357 Z: 8 4.816 1.674 0.610 0.201 0.714 0.143 O 1.349 Z: 7 3.429 1.469 0.628 0.230 0.667 0.500 N 1.203 Z: 8 5.567 1.788 0.483 0.210 0.857 0.429 N 1.305 Z: 10 2.575 1.454 0.072 0.293 0.556 0.556 CB 1.250 Z: 6 5.907 1.869 0.070 0.682 0.800 0.600 CB 1.397 6 residues pruned to eliminate duplicates Z: 9 5.591 1.784 0.240 0.403 0.875 0.375 CB 1.131 8 residues pruned to eliminate duplicates Z: 8 7.662 1.414 0.452 0.787 1.000 0.857 O 1.096 6 1.831 1.432 0.111 0.319 0.600 0.400 CB 1.047 ? Z: 6 5.600 1.777 -0.020 0.442 1.000 0.600 CB 1.526 Z: 8 4.756 1.222 0.473 0.673 0.857 0.286 O 0.993 Z: 7 2.425 1.342 0.315 0.378 0.833 0.500 CB 0.767 Z: 11 3.482 1.904 0.655 0.159 0.700 0.200 CB 0.757 Z: 7 6.523 1.815 0.204 0.508 0.833 0.833 CB 1.451 6 1.984 1.270 0.072 0.401 0.800 0.400 CB 0.904 ? Z: 7 3.996 1.606 0.101 0.379 1.000 0.500 CB 1.050 6 1.447 1.407 0.088 0.399 0.600 0.600 N 0.784 ? Z: 10 7.475 1.718 0.390 0.515 0.778 0.667 CB 1.322 10 residues pruned to eliminate duplicates Z: 13 5.340 1.752 0.833 0.315 0.417 0.333 CB 1.413 13 residues pruned to eliminate duplicates Z: 10 2.948 1.540 0.419 0.174 0.556 0.333 CB 1.201 Z: 10 4.658 1.698 0.134 0.480 0.667 0.333 CB 1.235 Z: 6 7.969 1.749 0.211 0.731 1.000 0.600 O 1.367 Z: 8 2.497 1.605 0.195 0.079 0.714 0.143 CB 1.190 6 residues pruned to eliminate duplicates 7 1.736 1.334 0.073 0.248 0.667 0.500 O 0.993 ? Z: 7 3.422 1.163 0.664 0.343 1.000 0.833 CB 0.856 Z: 7 6.459 1.899 0.253 0.456 0.833 0.500 N 1.392 Z: 6 4.968 1.478 0.736 0.451 0.800 0.400 O 1.139 6 1.966 1.571 0.380 0.322 0.400 0.400 CB 1.234 ? Z: 8 2.240 1.409 0.076 0.316 0.571 0.286 CB 1.198 Z: 11 3.832 1.702 0.144 0.412 0.600 0.300 CB 1.138 14 residues pruned to eliminate duplicates Z: 7 3.010 1.469 0.328 0.240 0.833 0.500 CB 1.021 Z: 9 5.443 1.859 0.643 0.370 0.750 0.500 CB 0.965 8 residues pruned to eliminate duplicates 6 1.536 1.444 0.106 0.162 0.600 0.200 CB 1.082 ? Z: 8 5.187 1.533 0.518 0.453 0.857 0.429 CB 1.031 Z: 8 4.531 1.572 0.333 0.397 0.714 0.429 N 1.277 Z: 11 3.139 1.256 0.219 0.297 0.900 0.400 CB 0.904 Using tripeptides from previous cycle as seeds Z: 6 2.505 1.554 -0.125 0.410 0.800 0.400 CB 1.132 7 1.540 1.448 0.242 0.211 0.500 0.167 O 0.983 ? Z: 6 2.910 1.498 0.505 0.245 0.800 0.200 O 0.969 Z: 9 5.266 1.602 0.490 0.347 0.750 0.375 O 1.228 Z: 6 4.938 1.620 0.456 0.426 0.800 0.800 CB 1.265 Z: 6 6.382 1.673 0.328 0.448 1.000 0.600 N 1.354 6 residues pruned to eliminate duplicates Z: 11 7.160 1.787 0.180 0.407 0.800 0.600 CB 1.480 Z: 7 4.475 1.757 0.614 0.447 0.667 0.333 CB 1.020 Z: 7 4.388 1.407 0.447 0.551 0.833 0.500 CB 1.005 5 residues pruned to eliminate duplicates Z: 6 2.444 1.417 0.216 0.653 0.800 0.400 CB 0.688 Z: 6 3.840 1.551 0.335 0.350 0.800 0.200 O 1.220 Z: 6 4.187 1.543 0.448 0.457 0.800 0.400 O 1.094 10 residues pruned to eliminate duplicates Z: 7 6.957 1.588 0.624 0.807 0.833 0.500 CB 1.011 Z: 6 8.829 1.748 0.434 0.861 1.000 0.400 O 1.158 7 residues pruned to eliminate duplicates Z: 8 7.948 1.572 1.126 0.592 0.714 0.714 CB 1.153 Z: 6 2.691 1.482 0.874 0.289 0.600 0.000 CB 0.916 6 residues pruned to eliminate duplicates Z: 9 2.164 1.569 0.381 0.232 0.500 0.250 CB 0.966 Z: 6 2.887 1.794 0.135 0.712 0.800 0.600 CB 0.655 Z: 7 8.804 1.603 0.986 0.381 1.000 0.500 N 1.282 Z: 6 2.994 1.441 0.985 0.158 0.600 0.000 N 1.185 6 residues pruned to eliminate duplicates Z: 14 5.514 1.833 0.144 0.311 0.692 0.308 CB 1.299 5 residues pruned to eliminate duplicates Z: 10 4.891 1.795 0.211 0.632 0.778 0.556 CB 0.851 27 residues pruned to eliminate duplicates Z: 11 11.227 1.660 0.419 0.750 0.900 0.500 CB 1.340 19 residues pruned to eliminate duplicates Z: 12 9.878 1.471 0.696 0.777 0.909 0.818 O 1.029 11 residues pruned to eliminate duplicates Z: 9 9.798 1.795 0.447 0.844 0.875 0.750 CB 1.134 12 residues pruned to eliminate duplicates Z: 11 10.189 1.654 0.350 0.832 0.900 0.900 O 1.204 8 residues pruned to eliminate duplicates Z: 9 7.589 1.749 0.074 0.802 0.875 0.875 CB 1.253 9 residues pruned to eliminate duplicates Z: 14 8.492 1.675 0.498 0.397 0.846 0.308 O 1.237 14 residues pruned to eliminate duplicates Z: 15 7.820 1.649 0.505 0.296 0.714 0.429 N 1.481 15 residues pruned to eliminate duplicates Z: 13 6.295 1.792 0.306 0.344 0.833 0.500 CB 1.104 Z: 9 21.741 2.355 0.523 0.865 1.000 0.875 CB 1.570 12 residues pruned to eliminate duplicates Z: 10 19.888 2.411 0.527 0.872 0.889 0.778 CB 1.477 10 residues pruned to eliminate duplicates Z: 7 9.735 2.443 0.194 0.483 0.833 0.500 CB 1.663 7 residues pruned to eliminate duplicates Z: 7 12.565 2.367 0.284 0.646 1.000 0.500 CB 1.473 7 residues pruned to eliminate duplicates Z: 8 9.833 2.434 0.571 0.448 0.714 0.571 CB 1.435 8 residues pruned to eliminate duplicates Z: 10 9.738 2.219 0.683 0.543 0.556 0.222 N 1.500 10 residues pruned to eliminate duplicates Z: 11 9.485 2.162 0.462 0.604 0.600 0.400 N 1.432 11 residues pruned to eliminate duplicates Z: 11 9.024 2.262 0.494 0.534 0.500 0.300 N 1.633 11 residues pruned to eliminate duplicates Z: 11 11.692 2.201 0.486 0.482 0.700 0.300 CB 1.645 8 residues pruned to eliminate duplicates Z: 10 17.778 2.386 0.356 0.780 0.889 0.667 CB 1.610 10 residues pruned to eliminate duplicates Z: 12 5.764 1.784 0.090 0.324 0.727 0.364 CB 1.491 15 residues pruned to eliminate duplicates Z: 9 4.023 1.343 0.489 0.518 0.750 0.125 N 0.931 7 residues pruned to eliminate duplicates 131 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 7 E: 8 F: 6 G: 9 H: 7 I: 8 J: 8 K: 11 L: 6 M: 17 N: 12 O: 13 CC for partial structure against native data = 14.65 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.299, Contrast = 0.488, Connect. = 0.656 for dens.mod. cycle 1 = 0.299, Contrast = 0.568, Connect. = 0.673 for dens.mod. cycle 2 = 0.299, Contrast = 0.608, Connect. = 0.703 for dens.mod. cycle 3 = 0.299, Contrast = 0.606, Connect. = 0.708 for dens.mod. cycle 4 = 0.299, Contrast = 0.605, Connect. = 0.713 for dens.mod. cycle 5 = 0.299, Contrast = 0.604, Connect. = 0.717 for dens.mod. cycle 6 = 0.299, Contrast = 0.602, Connect. = 0.720 for dens.mod. cycle 7 = 0.299, Contrast = 0.601, Connect. = 0.722 for dens.mod. cycle 8 = 0.299, Contrast = 0.600, Connect. = 0.723 for dens.mod. cycle 9 = 0.299, Contrast = 0.598, Connect. = 0.726 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1080 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: 10 6.748 1.741 0.154 0.415 0.889 0.667 CB 1.376 B: 7 3.216 1.749 0.560 0.239 0.667 0.500 CB 0.977 C: 9 6.809 1.829 0.319 0.431 0.750 0.500 CB 1.429 D: 8 6.964 2.160 0.121 0.409 0.857 0.571 CB 1.394 7 residues pruned to eliminate duplicates E: 8 6.156 1.874 0.285 0.291 0.857 0.429 N 1.425 F: 10 5.662 2.052 0.977 0.128 0.556 0.222 N 1.334 G: 8 3.350 1.734 0.029 0.221 0.857 0.286 CB 1.149 H: 6 4.335 1.927 0.062 0.570 1.000 0.600 CB 0.886 I: 11 4.143 1.784 0.539 0.250 0.600 0.300 CB 1.060 J: 7 3.728 1.890 0.551 0.167 0.667 0.167 N 1.168 K: 6 5.091 1.739 0.299 0.551 0.800 0.600 CB 1.198 L: 8 11.271 1.811 0.474 0.762 1.000 0.857 CB 1.265 M: 10 5.549 1.850 0.110 0.427 0.778 0.444 CB 1.249 N: 8 4.480 1.470 0.197 0.538 0.857 0.571 CB 1.081 O: 8 5.057 1.671 0.391 0.320 0.857 0.286 N 1.170 P: 6 5.734 1.944 0.623 0.300 0.600 0.600 O 1.694 Q: 10 4.164 1.853 0.107 0.163 0.667 0.333 CB 1.531 R: 6 4.940 1.654 -0.043 0.581 1.000 0.400 N 1.291 S: 9 4.915 1.707 0.075 0.625 0.875 0.625 CB 0.962 T: 8 2.285 1.273 0.167 0.447 0.714 0.286 N 0.859 U: 7 5.129 1.850 0.046 0.364 0.833 0.333 CB 1.504 V: 9 6.098 1.892 -0.206 0.730 0.875 0.750 CB 1.334 8 residues pruned to eliminate duplicates W: 7 3.112 1.596 0.220 0.295 0.667 0.500 O 1.230 X: 6 2.927 1.700 0.304 0.610 0.800 0.200 CB 0.665 Y: 8 4.301 1.934 0.408 0.276 0.571 0.571 CB 1.347 Z: 9 6.513 1.748 0.425 0.300 0.750 0.500 CB 1.542 6 residues pruned to eliminate duplicates Z: 7 3.834 1.518 0.258 0.680 1.000 0.500 CB 0.695 Z: 6 2.961 1.846 -0.221 0.392 0.800 0.400 N 1.290 Z: 12 4.406 1.664 -0.117 0.425 0.727 0.455 CB 1.344 Z: 11 3.982 1.563 0.270 0.203 0.800 0.300 CB 1.128 7 residues pruned to eliminate duplicates Z: 10 6.707 1.589 0.697 0.289 0.778 0.444 N 1.350 Z: 7 4.075 1.600 0.360 0.451 0.667 0.500 N 1.207 Z: 6 4.010 1.642 -0.189 0.535 1.000 0.600 O 1.300 7 residues pruned to eliminate duplicates Z: 12 6.313 1.766 0.201 0.622 0.909 0.636 CB 0.880 27 residues pruned to eliminate duplicates Z: 8 3.369 1.703 0.167 0.562 1.000 0.286 CB 0.603 Z: 12 6.379 1.812 0.230 0.258 0.727 0.273 CB 1.566 6 residues pruned to eliminate duplicates Z: 9 6.986 1.467 0.347 0.784 0.875 0.625 O 1.112 Z: 6 4.581 1.539 0.426 0.545 0.800 0.600 CB 1.117 Z: 9 4.332 1.582 0.741 0.328 0.625 0.625 CB 1.074 Z: 6 5.690 1.865 0.258 0.491 0.800 0.400 CB 1.368 Z: 9 6.236 1.605 0.375 0.409 0.875 0.625 CB 1.256 6 1.579 1.247 0.150 0.292 0.800 0.600 CB 0.777 ? Z: 8 8.227 1.783 0.523 0.722 0.857 0.714 CB 1.094 8 residues pruned to eliminate duplicates Z: 7 4.157 1.608 -0.081 0.453 0.833 0.500 O 1.446 7 1.790 1.867 -0.067 0.242 0.500 0.333 CB 1.131 ? Z: 8 2.613 1.848 -0.064 0.162 0.714 0.286 CB 1.207 Z: 7 2.593 1.596 0.212 0.457 0.667 0.500 CB 0.858 Z: 12 7.158 1.836 0.442 0.439 0.636 0.364 CB 1.364 12 residues pruned to eliminate duplicates Z: 6 3.717 1.542 0.288 0.581 0.800 0.600 O 0.968 Z: 8 7.515 2.061 0.255 0.764 0.714 0.571 CB 1.216 Z: 8 3.726 1.529 0.331 0.245 0.714 0.286 CB 1.301 Z: 6 4.185 1.582 0.383 0.303 0.800 0.200 N 1.331 Z: 7 4.551 1.619 0.420 0.208 0.833 0.333 N 1.370 Z: 6 3.419 1.349 0.515 0.315 0.800 0.800 O 1.147 Z: 8 4.810 1.646 0.323 0.474 0.714 0.571 O 1.199 Z: 9 4.738 1.786 0.696 0.170 0.625 0.375 CB 1.321 Z: 9 6.198 1.625 0.227 0.565 0.875 0.625 O 1.178 8 residues pruned to eliminate duplicates Z: 8 5.172 1.837 -0.057 0.760 1.000 0.571 CB 0.896 8 residues pruned to eliminate duplicates Z: 9 7.141 1.545 0.309 0.800 0.875 0.625 O 1.097 9 residues pruned to eliminate duplicates Z: 7 4.569 1.517 0.547 0.484 0.833 0.333 CB 0.969 Z: 8 3.890 1.657 0.168 0.626 0.714 0.571 CB 0.945 Z: 7 2.691 1.351 0.387 0.238 0.667 0.667 O 1.191 Z: 8 3.884 1.199 0.362 0.665 0.857 0.857 N 0.900 Z: 6 4.378 1.597 0.917 0.428 0.600 0.600 N 1.149 Z: 9 8.657 1.860 0.575 0.481 0.750 0.125 CB 1.420 6 1.381 1.489 -0.070 0.451 0.600 0.600 CB 0.781 ? 7 1.659 1.629 0.195 0.186 0.667 0.167 CB 0.760 ? Z: 7 2.956 1.381 0.471 0.413 0.667 0.333 CB 0.976 Using tripeptides from previous cycle as seeds Z: 7 6.051 2.082 -0.159 0.609 1.000 0.667 CB 1.272 Z: 6 3.382 1.608 -0.104 0.399 1.000 0.600 CB 1.168 7 residues pruned to eliminate duplicates Z: 7 8.180 1.718 0.437 0.573 0.833 0.500 N 1.512 9 residues pruned to eliminate duplicates Z: 9 9.550 1.719 0.366 0.697 0.875 0.625 N 1.373 7 residues pruned to eliminate duplicates Z: 8 8.739 1.550 0.494 0.746 1.000 0.286 O 1.145 7 residues pruned to eliminate duplicates Z: 11 11.589 1.582 0.603 0.779 0.900 0.700 N 1.256 10 residues pruned to eliminate duplicates Z: 9 8.919 1.611 0.290 0.744 1.000 0.500 O 1.220 9 residues pruned to eliminate duplicates Z: 10 4.925 1.403 0.596 0.297 0.778 0.222 O 1.183 10 residues pruned to eliminate duplicates Z: 7 5.550 1.697 0.238 0.557 0.833 0.500 O 1.224 Z: 6 10.136 1.884 0.508 0.744 0.800 0.600 CB 1.603 Z: 8 6.482 1.564 0.851 0.698 0.571 0.571 CB 1.236 8 residues pruned to eliminate duplicates Z: 7 7.258 1.897 0.760 0.553 0.667 0.333 CB 1.264 6 residues pruned to eliminate duplicates Z: 6 9.098 1.889 0.680 0.822 0.800 0.200 CB 1.213 7 residues pruned to eliminate duplicates Z: 7 6.983 1.739 0.684 0.232 0.833 0.333 N 1.597 Z: 15 7.965 1.838 0.501 0.493 0.571 0.357 CB 1.360 10 residues pruned to eliminate duplicates Z: 14 14.539 1.819 0.483 0.691 0.923 0.692 CB 1.360 Z: 6 4.692 1.879 0.838 0.522 0.600 0.400 CB 0.991 6 residues pruned to eliminate duplicates Z: 11 6.602 1.899 0.695 0.429 0.700 0.400 CB 0.997 11 residues pruned to eliminate duplicates Z: 13 7.331 1.976 0.521 0.286 0.583 0.417 CB 1.536 9 residues pruned to eliminate duplicates Z: 11 10.504 1.731 0.525 0.764 0.800 0.700 O 1.244 11 residues pruned to eliminate duplicates Z: 10 7.672 2.059 0.101 0.546 0.667 0.444 CB 1.618 10 residues pruned to eliminate duplicates Z: 12 9.128 1.980 0.267 0.326 0.818 0.273 CB 1.622 13 residues pruned to eliminate duplicates Z: 11 11.320 1.767 0.546 0.775 0.900 0.700 CB 1.142 23 residues pruned to eliminate duplicates Z: 13 7.997 1.636 0.274 0.626 0.750 0.500 O 1.311 13 residues pruned to eliminate duplicates Z: 12 6.800 1.974 0.377 0.319 0.636 0.273 N 1.448 12 residues pruned to eliminate duplicates Z: 11 9.992 2.087 0.631 0.462 0.600 0.500 CB 1.609 8 residues pruned to eliminate duplicates Z: 9 12.504 2.070 0.359 0.831 1.000 0.625 CB 1.181 20 residues pruned to eliminate duplicates Z: 10 14.632 2.101 0.868 0.782 0.778 0.444 CB 1.246 9 residues pruned to eliminate duplicates Z: 11 17.236 2.063 0.421 0.795 0.900 0.600 CB 1.595 10 residues pruned to eliminate duplicates Z: 10 16.432 2.129 0.628 0.788 0.889 0.778 CB 1.380 11 residues pruned to eliminate duplicates Z: 10 16.136 2.081 0.593 0.767 0.889 0.444 CB 1.440 9 residues pruned to eliminate duplicates Z: 9 15.894 2.092 0.441 0.772 0.875 0.625 CB 1.676 9 residues pruned to eliminate duplicates Z: 8 3.565 2.154 0.427 0.331 0.286 0.143 CB 1.845 8 residues pruned to eliminate duplicates Z: 8 7.921 2.249 0.394 0.461 0.571 0.429 CB 1.739 8 residues pruned to eliminate duplicates 6 0.815 1.760 0.188 0.100 0.200 0.000 CB 1.453 ? Z: 7 13.219 1.974 0.507 0.805 1.000 0.833 CB 1.390 13 residues pruned to eliminate duplicates Z: 7 6.716 1.721 0.921 0.307 0.833 0.333 CB 1.234 7 residues pruned to eliminate duplicates Z: 10 9.193 1.788 0.163 0.647 1.000 0.556 CB 1.285 9 residues pruned to eliminate duplicates Z: 6 2.341 1.777 0.170 0.443 0.400 0.200 N 1.336 Z: 6 2.836 1.628 0.668 0.211 0.600 0.000 CB 1.096 6 residues pruned to eliminate duplicates Z: 7 3.334 1.468 0.456 0.388 0.667 0.000 O 1.075 5 residues pruned to eliminate duplicates 118 residues left after pruning, divided into chains as follows: A: 8 B: 9 C: 7 D: 7 E: 6 F: 6 G: 9 H: 6 I: 6 J: 11 K: 6 L: 18 M: 11 N: 8 CC for partial structure against native data = 15.03 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.299, Contrast = 0.527, Connect. = 0.654 for dens.mod. cycle 1 = 0.299, Contrast = 0.607, Connect. = 0.668 for dens.mod. cycle 2 = 0.299, Contrast = 0.634, Connect. = 0.697 for dens.mod. cycle 3 = 0.299, Contrast = 0.622, Connect. = 0.703 for dens.mod. cycle 4 = 0.299, Contrast = 0.617, Connect. = 0.708 for dens.mod. cycle 5 = 0.299, Contrast = 0.612, Connect. = 0.713 for dens.mod. cycle 6 = 0.299, Contrast = 0.609, Connect. = 0.716 for dens.mod. cycle 7 = 0.299, Contrast = 0.607, Connect. = 0.719 for dens.mod. cycle 8 = 0.299, Contrast = 0.606, Connect. = 0.720 for dens.mod. cycle 9 = 0.299, Contrast = 0.605, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1097 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 4.874 1.904 0.278 0.362 0.667 0.333 CB 1.423 B: 8 3.306 1.728 0.212 0.395 0.857 0.429 CB 0.778 6 1.986 1.404 0.845 0.239 0.600 0.400 N 0.773 ? C: 8 5.381 1.888 0.584 0.434 0.571 0.429 CB 1.273 D: 7 4.060 1.808 -0.026 0.520 0.833 0.500 CB 1.107 E: 10 5.182 2.032 0.516 0.218 0.667 0.333 CB 1.171 F: 11 5.564 1.785 0.694 0.330 0.600 0.400 CB 1.168 G: 7 4.470 1.788 0.238 0.435 0.667 0.333 CB 1.323 H: 7 5.098 1.500 0.156 0.493 1.000 0.167 O 1.209 I: 10 6.008 1.596 0.680 0.744 0.778 0.333 CB 0.772 J: 6 3.478 1.539 0.080 0.270 1.000 0.600 CB 1.215 K: 6 4.209 1.672 0.114 0.547 1.000 0.600 CB 0.965 6 residues pruned to eliminate duplicates L: 6 3.370 1.842 -0.083 0.390 0.600 0.400 CB 1.672 M: 7 5.293 1.692 0.632 0.354 0.667 0.500 CB 1.375 N: 9 6.766 1.960 0.327 0.277 0.750 0.500 O 1.578 6 residues pruned to eliminate duplicates O: 10 6.126 1.816 0.893 0.332 0.556 0.444 N 1.285 P: 12 9.610 1.557 0.297 0.701 1.000 0.818 CB 1.195 Q: 6 2.514 1.684 0.088 0.354 0.600 0.400 CB 1.197 8 1.700 1.443 0.171 0.087 0.714 0.571 CB 0.907 ? R: 11 6.315 1.821 0.568 0.232 0.700 0.400 CB 1.365 9 residues pruned to eliminate duplicates S: 6 4.162 1.391 0.154 0.709 0.800 0.600 CB 1.199 6 residues pruned to eliminate duplicates T: 6 2.025 1.524 0.056 0.297 0.600 0.600 CB 1.177 U: 7 3.469 1.489 0.381 0.241 0.833 0.333 CB 1.116 V: 6 2.938 1.419 0.614 0.291 0.600 0.400 CB 1.209 W: 6 2.089 1.953 0.316 0.115 0.600 0.400 CB 0.986 9 1.951 1.482 0.419 0.164 0.375 0.125 N 1.318 ? X: 10 8.557 1.820 0.554 0.810 1.000 0.556 CB 0.770 Y: 9 4.040 1.664 0.322 0.520 0.500 0.375 CB 1.273 Z: 8 3.694 1.772 0.075 0.307 0.714 0.286 CB 1.272 Z: 15 8.414 1.841 0.275 0.330 0.857 0.429 CB 1.347 Z: 7 4.316 1.728 0.444 0.483 0.500 0.167 CB 1.436 Z: 7 6.770 1.858 0.221 0.406 1.000 0.667 CB 1.344 Z: 11 3.498 1.479 0.508 0.339 0.700 0.400 CB 0.844 Z: 6 4.494 1.655 0.171 0.363 1.000 0.600 CB 1.202 Z: 6 9.745 1.896 0.577 0.864 1.000 0.600 CB 1.069 3 residues pruned to eliminate duplicates Z: 11 4.964 1.526 0.236 0.562 0.800 0.400 CB 0.979 Z: 6 3.488 1.857 0.084 0.658 0.800 0.800 CB 0.836 Z: 6 6.141 1.402 0.826 0.761 0.800 0.400 N 1.064 Z: 8 3.885 1.470 0.338 0.401 0.714 0.714 O 1.160 Z: 6 2.080 1.351 0.193 0.258 0.800 0.600 O 0.952 Z: 9 6.358 1.642 0.392 0.414 1.000 0.375 CB 1.076 7 residues pruned to eliminate duplicates 7 1.745 1.206 0.013 0.374 0.833 0.500 O 0.801 ? Z: 6 3.347 1.438 0.423 0.425 0.800 0.600 N 0.988 Z: 7 2.035 1.486 0.499 0.268 0.500 0.167 CB 0.971 Z: 9 4.867 1.907 0.412 0.186 0.750 0.500 CB 1.243 Z: 7 5.301 1.536 0.547 0.370 0.833 0.333 CB 1.257 Z: 10 3.640 1.465 0.527 0.300 0.667 0.333 CB 1.017 Z: 7 4.476 1.659 0.073 0.357 0.833 0.500 N 1.436 Z: 18 3.432 1.462 0.283 0.152 0.588 0.294 N 1.158 11 residues pruned to eliminate duplicates Z: 14 4.417 1.660 0.394 0.297 0.615 0.231 CB 1.080 Z: 8 8.530 1.703 0.263 0.748 1.000 0.429 N 1.201 8 residues pruned to eliminate duplicates Z: 8 2.427 1.455 0.905 0.259 0.429 0.286 N 1.017 Z: 7 2.745 1.656 -0.054 0.306 0.667 0.333 N 1.332 Z: 6 3.154 1.381 0.508 0.382 0.800 0.600 N 0.959 Z: 7 4.009 1.693 0.150 0.244 0.833 0.500 CB 1.355 Z: 11 2.345 1.317 0.463 0.207 0.500 0.400 O 1.089 Z: 8 8.128 1.924 0.721 0.360 0.857 0.429 CB 1.258 Z: 16 3.719 1.752 0.216 0.171 0.733 0.333 CB 0.917 Z: 7 2.334 1.635 -0.079 0.317 0.667 0.333 CB 1.162 Z: 8 3.892 1.367 0.616 0.426 0.714 0.429 CB 1.006 Z: 8 4.711 1.575 0.310 0.279 0.857 0.429 O 1.292 Z: 8 2.852 1.496 0.240 0.279 0.714 0.571 O 1.045 Z: 6 6.685 1.749 0.117 0.576 1.000 0.600 O 1.421 Z: 8 2.055 1.360 0.373 0.356 0.714 0.429 CB 0.680 Z: 7 8.621 1.902 0.395 0.709 1.000 0.667 CB 1.097 Z: 6 2.451 1.437 0.640 0.304 0.600 0.400 N 0.964 Z: 9 5.461 1.554 0.415 0.395 0.750 0.375 O 1.308 Z: 6 2.887 1.453 0.574 0.230 1.000 0.400 O 0.773 Z: 6 4.505 1.376 0.638 0.782 0.800 0.800 O 0.871 Z: 12 4.708 1.781 0.099 0.350 0.727 0.545 CB 1.173 6 residues pruned to eliminate duplicates Z: 6 4.525 1.680 0.165 0.437 0.800 0.600 CB 1.379 Z: 11 6.248 1.666 0.570 0.594 0.700 0.500 CB 0.987 10 residues pruned to eliminate duplicates Z: 9 8.000 1.832 0.549 0.415 0.875 0.625 CB 1.244 Z: 7 2.848 1.663 0.262 0.403 0.500 0.333 CB 1.226 Z: 7 3.245 1.574 0.677 0.327 0.500 0.500 CB 1.214 Z: 16 4.937 1.636 0.522 0.151 0.600 0.400 CB 1.310 16 residues pruned to eliminate duplicates 7 1.244 1.274 0.201 0.303 0.500 0.500 CB 0.827 ? Using tripeptides from previous cycle as seeds Z: 13 3.672 1.640 0.152 0.251 0.667 0.333 CB 1.121 Z: 6 4.618 1.476 0.660 0.295 0.800 0.400 N 1.324 Z: 6 4.856 1.289 0.684 0.435 1.000 0.600 CA 1.071 Z: 7 4.679 1.599 0.388 0.249 0.833 0.333 CB 1.378 Z: 6 3.501 1.450 0.355 0.447 1.000 0.600 N 0.842 Z: 6 2.523 1.302 0.517 0.389 1.000 0.600 O 0.643 Z: 6 4.545 1.521 0.702 0.349 1.000 0.600 O 0.925 4 residues pruned to eliminate duplicates Z: 9 5.855 1.697 0.067 0.642 0.875 0.500 O 1.144 Z: 9 11.526 1.832 0.295 0.652 1.000 0.625 O 1.491 28 residues pruned to eliminate duplicates Z: 11 11.183 1.544 0.392 0.820 1.000 0.900 O 1.247 9 residues pruned to eliminate duplicates Z: 8 8.977 1.650 0.468 0.815 0.857 0.571 CB 1.242 8 residues pruned to eliminate duplicates Z: 9 10.448 1.920 0.429 0.665 0.750 0.625 N 1.541 9 residues pruned to eliminate duplicates Z: 8 8.899 2.009 0.614 0.596 0.571 0.429 N 1.657 8 residues pruned to eliminate duplicates Z: 8 8.878 1.981 0.368 0.654 0.714 0.571 N 1.502 8 residues pruned to eliminate duplicates Z: 11 12.611 1.657 0.782 0.655 0.900 0.700 O 1.300 12 residues pruned to eliminate duplicates Z: 9 11.054 1.675 0.680 0.732 0.875 0.500 N 1.288 9 residues pruned to eliminate duplicates Z: 7 6.275 1.744 0.240 0.501 0.833 0.500 CB 1.420 7 residues pruned to eliminate duplicates Z: 8 4.811 1.808 0.671 0.265 0.571 0.429 CB 1.378 Z: 6 4.246 1.626 0.764 0.474 0.600 0.600 CB 1.132 6 residues pruned to eliminate duplicates Z: 6 2.589 1.414 0.462 0.236 0.800 0.000 N 0.951 5 residues pruned to eliminate duplicates Z: 6 2.217 1.671 0.565 0.298 0.400 0.200 N 1.188 6 residues pruned to eliminate duplicates Z: 13 3.067 1.833 0.357 0.042 0.583 0.167 CB 1.126 Z: 10 12.835 1.963 0.500 0.709 0.889 0.333 CB 1.351 Z: 11 13.631 1.894 0.599 0.704 0.900 0.600 CB 1.314 10 residues pruned to eliminate duplicates Z: 11 16.708 1.963 0.627 0.841 1.000 0.900 CB 1.233 17 residues pruned to eliminate duplicates Z: 9 10.194 2.110 0.090 0.732 0.875 0.750 CB 1.454 9 residues pruned to eliminate duplicates Z: 12 8.620 1.995 0.391 0.432 0.636 0.364 CB 1.579 12 residues pruned to eliminate duplicates Z: 13 9.328 1.771 0.316 0.473 0.833 0.417 N 1.425 Z: 11 9.585 1.905 0.269 0.744 0.800 0.600 CB 1.260 24 residues pruned to eliminate duplicates Z: 7 6.996 1.699 0.691 0.663 0.833 0.333 CB 1.026 7 residues pruned to eliminate duplicates Z: 9 9.622 2.143 0.221 0.454 0.875 0.500 CB 1.557 Z: 10 10.720 2.095 0.078 0.828 1.000 0.444 CB 1.191 9 residues pruned to eliminate duplicates Z: 11 11.248 2.067 0.653 0.542 0.700 0.600 CB 1.426 9 residues pruned to eliminate duplicates Z: 8 13.891 2.017 0.419 0.785 0.857 0.714 O 1.666 10 residues pruned to eliminate duplicates Z: 10 14.705 2.026 0.659 0.788 0.778 0.667 CB 1.456 8 residues pruned to eliminate duplicates Z: 9 10.329 1.898 0.764 0.743 0.875 0.875 CB 1.003 9 residues pruned to eliminate duplicates Z: 10 9.110 1.997 0.547 0.567 0.667 0.222 CB 1.382 9 residues pruned to eliminate duplicates Z: 11 15.908 2.094 0.834 0.743 0.800 0.500 CB 1.317 12 residues pruned to eliminate duplicates Z: 11 9.540 2.072 0.270 0.737 0.800 0.500 CB 1.158 11 residues pruned to eliminate duplicates Z: 13 3.535 1.633 0.144 0.183 0.583 0.417 CB 1.371 Z: 6 2.467 1.530 0.191 0.468 0.800 0.600 CB 0.782 15 residues pruned to eliminate duplicates Z: 8 8.161 1.353 1.146 0.578 0.857 0.571 N 1.149 8 residues pruned to eliminate duplicates Z: 9 8.231 1.799 0.267 0.502 0.875 0.625 CB 1.457 8 residues pruned to eliminate duplicates Z: 6 4.187 1.588 0.439 0.286 0.800 0.600 CB 1.303 6 residues pruned to eliminate duplicates 110 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 6 D: 6 E: 11 F: 8 G: 6 H: 7 I: 10 J: 8 K: 14 L: 12 M: 6 CC for partial structure against native data = 14.40 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.299, Contrast = 0.520, Connect. = 0.648 for dens.mod. cycle 1 = 0.299, Contrast = 0.600, Connect. = 0.667 for dens.mod. cycle 2 = 0.299, Contrast = 0.631, Connect. = 0.698 for dens.mod. cycle 3 = 0.299, Contrast = 0.621, Connect. = 0.703 for dens.mod. cycle 4 = 0.299, Contrast = 0.615, Connect. = 0.709 for dens.mod. cycle 5 = 0.299, Contrast = 0.611, Connect. = 0.712 for dens.mod. cycle 6 = 0.299, Contrast = 0.609, Connect. = 0.716 for dens.mod. cycle 7 = 0.299, Contrast = 0.606, Connect. = 0.718 for dens.mod. cycle 8 = 0.299, Contrast = 0.605, Connect. = 0.720 for dens.mod. cycle 9 = 0.299, Contrast = 0.603, 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 279 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 5.092 1.890 0.457 0.251 0.857 0.286 N 1.085 B: 7 2.499 1.569 0.292 0.372 0.667 0.500 N 0.866 C: 6 3.927 1.438 0.539 0.518 0.800 0.600 CB 0.974 D: 9 6.058 1.849 0.693 0.474 0.750 0.250 CB 0.937 E: 6 3.671 1.774 0.133 0.447 1.000 0.600 CB 0.862 6 1.941 1.675 0.306 0.245 0.600 0.600 CB 0.889 ? F: 9 7.508 1.980 0.799 0.659 0.750 0.375 CB 0.857 G: 8 7.893 1.776 0.762 0.271 0.857 0.429 CB 1.442 H: 9 4.251 1.870 0.105 0.675 0.750 0.500 CB 0.825 I: 6 9.307 1.635 1.199 0.632 0.800 0.400 O 1.278 J: 6 5.691 2.142 0.497 0.465 0.600 0.400 N 1.371 K: 9 4.568 1.737 0.504 0.289 0.625 0.500 CB 1.253 L: 10 5.285 1.613 0.184 0.490 0.778 0.444 CB 1.199 M: 6 3.366 1.698 0.375 0.457 0.600 0.400 CB 1.123 7 1.430 1.404 0.366 0.114 0.500 0.167 CB 0.991 ? N: 7 9.010 1.880 0.441 0.671 1.000 0.667 CB 1.159 10 residues pruned to eliminate duplicates O: 7 5.043 1.725 0.691 0.369 0.667 0.333 N 1.218 P: 11 4.047 1.620 0.409 0.145 0.700 0.300 N 1.243 Q: 6 2.734 1.433 0.309 0.362 0.800 0.600 CB 0.945 R: 11 3.623 1.749 0.023 0.297 0.700 0.600 CB 1.146 S: 7 3.988 2.063 0.818 0.252 0.500 0.167 N 1.155 T: 10 3.089 1.548 0.199 0.295 0.667 0.222 CB 1.046 U: 13 5.095 1.526 0.372 0.248 0.750 0.333 N 1.252 V: 7 2.662 1.864 -0.287 0.605 0.833 0.833 CB 0.888 W: 10 2.840 1.576 0.414 0.216 0.556 0.444 CB 1.069 9 residues pruned to eliminate duplicates X: 9 2.942 1.575 0.244 0.316 0.875 0.375 CB 0.743 Y: 7 8.436 1.818 0.560 0.689 1.000 0.833 CB 1.022 7 residues pruned to eliminate duplicates Z: 6 3.421 1.662 0.280 0.292 0.800 0.600 CB 1.135 Z: 10 4.560 1.917 0.373 0.697 0.556 0.444 CB 0.869 10 residues pruned to eliminate duplicates Z: 6 6.686 2.068 0.993 0.232 0.600 0.200 CB 1.652 Z: 6 2.164 1.204 0.737 0.694 0.600 0.600 CB 0.646 Z: 7 4.586 1.422 0.154 0.590 1.000 0.500 CB 1.047 9 1.899 1.703 0.064 0.169 0.375 0.375 CB 1.477 ? 7 1.772 1.414 0.203 0.109 0.667 0.333 CB 1.049 ? Z: 8 3.398 1.462 0.159 0.310 0.857 0.286 CB 1.092 Z: 6 4.409 1.830 0.422 0.305 0.800 0.400 CB 1.177 Z: 10 4.300 1.892 0.268 0.468 0.444 0.222 CB 1.388 Z: 8 2.462 1.529 0.209 0.202 0.571 0.286 O 1.256 Z: 7 2.142 1.111 0.118 0.566 1.000 0.667 CB 0.660 Z: 7 2.581 1.548 0.436 0.285 0.667 0.500 CB 0.906 Z: 7 3.160 1.455 0.324 0.376 0.667 0.500 N 1.147 Z: 8 6.634 1.703 0.206 0.486 0.857 0.286 CB 1.444 Z: 9 8.048 1.727 0.501 0.416 0.875 0.750 O 1.369 Z: 6 2.840 1.621 0.194 0.307 0.800 0.600 CB 1.016 Z: 6 4.981 1.639 0.612 0.416 0.800 0.800 CB 1.150 Z: 7 5.753 1.651 0.164 0.842 0.833 0.667 CB 1.092 Z: 8 2.106 1.810 0.119 0.116 0.429 0.143 CB 1.489 Z: 6 4.073 1.518 0.803 0.284 0.800 0.600 N 1.062 Z: 12 5.420 1.568 0.335 0.545 0.727 0.545 O 1.027 Z: 8 3.595 1.696 0.176 0.288 0.714 0.571 CB 1.210 Z: 6 4.743 1.692 0.144 0.470 0.800 0.600 CB 1.414 Z: 8 7.471 1.946 0.133 0.529 1.000 0.429 CB 1.245 5 residues pruned to eliminate duplicates 6 1.606 1.249 0.357 0.296 0.800 0.400 CB 0.665 ? Z: 6 5.511 1.835 0.321 0.483 0.800 0.600 CB 1.293 Z: 7 4.538 1.815 0.522 0.250 0.667 0.500 CB 1.342 Z: 6 3.482 1.528 0.259 0.549 0.800 0.800 CB 0.965 Z: 9 3.656 1.419 0.451 0.247 0.750 0.375 O 1.121 11 residues pruned to eliminate duplicates Z: 10 3.593 1.334 0.239 0.447 0.778 0.556 CB 0.983 Z: 7 5.455 1.685 0.447 0.273 0.833 0.667 CB 1.417 7 residues pruned to eliminate duplicates Z: 6 2.622 2.116 0.340 0.340 0.400 0.200 N 1.231 Using tripeptides from previous cycle as seeds Z: 8 7.294 1.667 0.564 0.420 0.857 0.571 CB 1.341 6 1.468 1.667 0.244 0.168 0.400 0.400 O 1.185 ? Z: 6 3.714 1.637 0.222 0.316 0.800 0.400 CB 1.272 Z: 12 8.855 1.717 0.639 0.483 0.818 0.455 O 1.179 25 residues pruned to eliminate duplicates Z: 10 13.960 1.729 0.751 0.831 1.000 0.667 O 1.155 9 residues pruned to eliminate duplicates Z: 10 17.001 1.825 0.695 0.809 1.000 0.667 CB 1.400 10 residues pruned to eliminate duplicates Z: 12 13.870 1.687 0.584 0.718 0.909 0.727 O 1.414 12 residues pruned to eliminate duplicates Z: 11 8.325 1.850 0.658 0.472 0.600 0.400 N 1.472 11 residues pruned to eliminate duplicates Z: 17 5.747 1.610 0.469 0.129 0.750 0.250 O 1.287 5 residues pruned to eliminate duplicates Z: 12 11.539 1.671 0.631 0.643 0.818 0.636 O 1.365 12 residues pruned to eliminate duplicates Z: 6 3.073 1.493 0.432 0.650 0.800 0.600 CB 0.699 6 residues pruned to eliminate duplicates Z: 8 5.959 1.749 0.759 0.267 0.714 0.286 CB 1.336 Z: 7 12.896 1.823 0.709 0.814 1.000 0.500 O 1.286 8 residues pruned to eliminate duplicates Z: 8 8.031 1.925 0.742 0.700 0.571 0.571 CB 1.320 7 residues pruned to eliminate duplicates Z: 9 5.544 1.490 0.669 0.570 0.750 0.500 O 0.982 6 residues pruned to eliminate duplicates Z: 6 5.488 1.809 0.696 0.599 0.600 0.600 CB 1.213 6 residues pruned to eliminate duplicates Z: 7 6.103 1.917 0.802 0.491 0.833 0.167 CB 0.874 Z: 15 10.210 1.757 0.422 0.738 0.786 0.500 CB 1.123 7 residues pruned to eliminate duplicates Z: 14 11.905 1.766 0.307 0.830 0.923 0.769 CB 1.165 14 residues pruned to eliminate duplicates Z: 14 14.198 1.834 0.443 0.705 0.923 0.769 CB 1.338 15 residues pruned to eliminate duplicates Z: 12 12.374 1.816 0.446 0.744 0.909 0.636 CB 1.256 12 residues pruned to eliminate duplicates Z: 12 11.456 1.877 0.493 0.593 0.818 0.545 CB 1.379 12 residues pruned to eliminate duplicates Z: 12 12.769 1.783 0.359 0.731 1.000 0.636 O 1.290 12 residues pruned to eliminate duplicates Z: 8 6.840 1.751 0.483 0.439 0.714 0.429 N 1.485 8 residues pruned to eliminate duplicates 6 0.850 1.421 0.609 0.413 0.200 0.200 O 0.910 ? Z: 6 2.280 1.710 0.011 0.568 0.600 0.400 CB 0.920 Z: 10 19.843 2.037 0.788 0.830 1.000 0.778 CB 1.365 Z: 9 19.347 2.130 0.958 0.812 1.000 0.875 CB 1.250 9 residues pruned to eliminate duplicates Z: 10 10.195 2.060 0.648 0.391 0.778 0.556 CB 1.445 10 residues pruned to eliminate duplicates Z: 11 14.418 1.992 0.738 0.633 0.700 0.400 O 1.661 11 residues pruned to eliminate duplicates Z: 12 10.770 2.019 0.557 0.557 0.636 0.364 N 1.536 12 residues pruned to eliminate duplicates Z: 11 10.896 2.072 0.831 0.490 0.600 0.300 N 1.528 11 residues pruned to eliminate duplicates Z: 11 11.171 2.118 0.672 0.576 0.600 0.200 N 1.545 11 residues pruned to eliminate duplicates Z: 11 17.529 2.053 1.075 0.593 0.800 0.300 CB 1.488 9 residues pruned to eliminate duplicates Z: 10 11.294 1.969 0.668 0.512 0.778 0.333 CB 1.456 10 residues pruned to eliminate duplicates Z: 9 6.735 2.016 0.527 0.300 0.625 0.375 N 1.548 9 residues pruned to eliminate duplicates 6 1.221 1.848 -0.078 0.300 0.600 0.400 CB 0.667 ? 118 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 7 D: 6 E: 6 F: 6 G: 6 H: 8 I: 15 J: 11 K: 14 L: 12 M: 12 CC for partial structure against native data = 13.77 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.299, Contrast = 0.491, Connect. = 0.658 for dens.mod. cycle 1 = 0.299, Contrast = 0.576, Connect. = 0.675 for dens.mod. cycle 2 = 0.299, Contrast = 0.614, Connect. = 0.702 for dens.mod. cycle 3 = 0.299, Contrast = 0.611, Connect. = 0.709 for dens.mod. cycle 4 = 0.299, Contrast = 0.610, Connect. = 0.715 for dens.mod. cycle 5 = 0.299, Contrast = 0.608, Connect. = 0.718 for dens.mod. cycle 6 = 0.299, Contrast = 0.608, Connect. = 0.721 for dens.mod. cycle 7 = 0.299, Contrast = 0.607, Connect. = 0.724 for dens.mod. cycle 8 = 0.299, Contrast = 0.606, Connect. = 0.726 for dens.mod. cycle 9 = 0.299, Contrast = 0.605, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1079 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 288 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 4.981 1.606 0.339 0.221 0.778 0.556 CB 1.377 B: 8 10.714 1.977 0.786 0.574 0.857 0.286 N 1.245 C: 9 6.514 1.616 0.808 0.403 0.625 0.500 N 1.397 D: 7 5.534 2.105 0.318 0.313 0.667 0.500 CB 1.503 E: 6 3.271 1.625 0.589 0.662 0.600 0.400 CB 0.812 F: 10 5.455 1.752 0.683 0.394 0.778 0.333 N 0.887 G: 7 9.482 1.530 1.020 0.841 1.000 0.500 CB 0.934 H: 9 5.080 1.624 0.160 0.632 1.000 0.625 CB 0.841 6 residues pruned to eliminate duplicates I: 8 4.647 1.637 0.594 0.667 0.571 0.429 CB 1.010 J: 7 5.221 1.469 1.023 0.579 0.833 0.333 N 0.798 K: 10 3.256 1.653 0.168 0.232 0.556 0.333 CB 1.383 L: 6 3.161 1.627 0.531 0.406 0.600 0.400 CB 1.044 M: 6 4.525 1.695 0.308 0.520 0.800 0.800 CB 1.118 N: 8 7.197 1.778 0.744 0.485 0.714 0.571 CB 1.247 O: 7 9.221 2.053 1.114 0.341 0.667 0.333 CB 1.547 P: 8 9.947 1.911 0.504 0.602 0.857 0.143 N 1.385 Q: 7 9.657 1.959 0.239 0.471 1.000 0.833 CB 1.674 R: 6 2.230 2.004 -0.168 0.294 0.600 0.400 CB 1.255 S: 11 3.323 1.781 0.190 0.237 0.600 0.300 CB 1.122 6 residues pruned to eliminate duplicates T: 7 3.122 1.405 0.439 0.331 0.833 0.500 CB 0.911 U: 7 8.861 2.086 0.320 0.675 0.833 0.500 N 1.341 V: 6 5.418 1.921 0.255 0.349 0.800 0.400 CB 1.479 W: 6 3.882 1.745 0.077 0.583 0.800 0.600 CB 1.066 X: 11 2.949 1.603 0.584 0.248 0.700 0.400 CB 0.702 Y: 8 8.921 2.306 0.148 0.526 0.857 0.286 N 1.449 Z: 11 7.864 1.829 0.342 0.360 0.800 0.500 CB 1.472 7 residues pruned to eliminate duplicates Z: 9 11.492 1.980 0.544 0.813 0.875 0.375 CB 1.157 Z: 8 4.422 1.876 0.360 0.269 0.714 0.143 CB 1.192 Z: 6 2.847 1.692 0.298 0.374 0.600 0.200 CB 1.106 Z: 9 7.613 1.986 0.446 0.658 0.875 0.500 CB 0.924 Z: 8 3.662 1.748 -0.345 0.591 1.000 0.429 CB 1.108 8 residues pruned to eliminate duplicates Z: 8 5.832 2.103 0.119 0.741 0.857 0.714 CB 0.881 Z: 10 3.204 1.703 0.137 0.204 0.556 0.333 CB 1.410 7 residues pruned to eliminate duplicates Z: 6 3.791 1.779 0.148 0.737 0.800 0.800 CB 0.839 Z: 10 7.421 1.783 0.404 0.337 0.889 0.444 CB 1.328 9 residues pruned to eliminate duplicates Z: 7 2.067 1.684 0.572 0.246 0.667 0.333 CB 0.641 Z: 13 4.310 1.663 0.278 0.196 0.833 0.500 CB 1.010 Z: 7 2.869 1.632 0.496 0.360 1.000 0.667 CB 0.558 Z: 13 3.273 1.581 -0.008 0.272 0.750 0.417 CB 1.040 Z: 7 3.581 1.534 -0.107 0.536 1.000 0.500 CB 1.030 Z: 9 3.394 1.916 0.671 0.482 0.500 0.500 CB 0.763 9 residues pruned to eliminate duplicates Z: 10 3.398 1.586 0.034 0.258 0.778 0.444 CB 1.173 Z: 6 3.992 1.742 0.093 0.318 0.800 0.400 CB 1.434 Z: 16 7.726 1.556 0.330 0.567 0.733 0.200 CB 1.231 Z: 10 12.056 1.988 0.662 0.783 0.889 0.667 CB 1.067 Z: 15 5.029 1.442 0.564 0.184 0.786 0.429 CB 1.108 Z: 6 2.200 1.383 0.077 0.464 1.000 0.800 CB 0.685 Z: 8 3.522 1.900 0.308 0.458 0.429 0.286 CB 1.305 Z: 9 7.074 1.843 -0.121 0.733 1.000 0.375 CB 1.252 9 residues pruned to eliminate duplicates Z: 11 6.583 1.595 0.496 0.458 0.700 0.400 CB 1.301 Z: 9 4.828 1.694 -0.057 0.434 0.875 0.625 CB 1.307 Z: 12 7.371 1.518 0.486 0.675 0.727 0.455 CB 1.153 11 residues pruned to eliminate duplicates Z: 11 9.765 1.632 0.303 0.748 0.900 0.700 O 1.293 12 residues pruned to eliminate duplicates Z: 7 5.603 1.624 0.145 0.630 0.833 0.333 CB 1.307 Z: 9 5.789 1.922 0.076 0.450 0.875 0.500 CB 1.190 Z: 6 2.535 1.370 0.414 0.352 0.800 0.600 CB 0.859 Z: 9 4.108 1.638 0.912 0.146 0.500 0.500 N 1.436 Z: 6 2.438 1.607 0.703 0.545 0.800 0.600 CB 0.476 6 residues pruned to eliminate duplicates Z: 8 3.571 1.761 0.154 0.434 0.857 0.429 CB 0.830 Z: 8 5.798 1.723 0.109 0.613 1.000 0.857 CB 1.030 Z: 8 3.745 1.432 0.153 0.597 0.714 0.286 N 1.094 Z: 6 3.741 1.492 0.315 0.365 0.800 0.600 N 1.232 9 1.926 1.532 -0.321 0.318 0.750 0.500 CB 1.067 ? Z: 9 6.284 1.927 1.065 0.502 0.500 0.250 CB 1.114 7 1.722 1.284 0.638 0.271 0.667 0.500 CB 0.650 ? 8 1.908 1.561 0.190 0.214 0.571 0.429 CB 0.952 ? Z: 7 5.934 1.854 0.700 0.317 0.667 0.500 CB 1.410 10 residues pruned to eliminate duplicates Z: 9 5.012 1.681 0.237 0.268 0.875 0.500 CB 1.269 Z: 8 4.507 1.297 0.333 0.660 0.857 0.429 N 0.991 Z: 6 4.230 1.696 0.236 0.593 0.800 0.400 CB 1.032 Z: 8 4.049 1.767 0.263 0.261 0.857 0.286 CB 1.052 Z: 7 3.165 1.408 0.388 0.237 1.000 0.667 CB 0.897 Z: 6 3.477 1.612 -0.050 0.609 0.800 0.400 CB 1.145 Z: 6 2.747 1.638 0.484 0.309 0.600 0.400 CB 1.041 Z: 10 13.449 1.852 0.619 0.770 1.000 0.556 CB 1.177 Z: 7 2.839 1.468 0.866 0.262 0.500 0.333 CA 1.110 Z: 6 2.484 1.518 0.060 0.298 0.800 0.400 CB 1.081 5 residues pruned to eliminate duplicates Z: 8 7.491 1.672 0.520 0.694 0.857 0.714 CB 1.088 Z: 8 2.647 1.571 0.191 0.293 0.714 0.429 CB 0.944 Z: 6 4.985 1.481 0.734 0.697 0.800 0.800 CB 0.906 Using tripeptides from previous cycle as seeds Z: 6 2.284 1.928 0.332 0.377 0.400 0.400 CB 1.134 6 residues pruned to eliminate duplicates Z: 8 5.926 1.775 0.523 0.383 0.857 0.571 CB 1.095 6 residues pruned to eliminate duplicates Z: 6 3.932 1.552 0.359 0.291 0.800 0.600 N 1.318 6 residues pruned to eliminate duplicates Z: 8 6.068 1.966 -0.058 0.534 0.857 0.714 CB 1.397 8 residues pruned to eliminate duplicates Z: 16 6.107 1.660 0.443 0.286 0.667 0.267 CB 1.256 13 residues pruned to eliminate duplicates Z: 6 3.641 1.512 0.867 0.510 0.600 0.600 CB 0.952 Z: 6 3.763 1.529 0.634 0.319 0.600 0.000 CB 1.371 5 residues pruned to eliminate duplicates Z: 7 2.797 1.397 0.299 0.398 0.667 0.500 O 1.051 Z: 9 9.832 1.881 0.525 0.687 0.875 0.500 O 1.166 Z: 7 14.172 2.053 0.493 0.859 1.000 0.333 O 1.389 7 residues pruned to eliminate duplicates Z: 11 10.759 1.827 0.581 0.681 0.800 0.400 CB 1.246 9 residues pruned to eliminate duplicates Z: 10 10.463 1.889 0.607 0.718 0.778 0.444 O 1.213 10 residues pruned to eliminate duplicates Z: 11 13.009 1.916 0.531 0.735 0.800 0.500 CB 1.420 Z: 8 4.104 1.538 0.464 0.561 0.714 0.429 CB 0.909 19 residues pruned to eliminate duplicates Z: 11 9.094 1.918 1.012 0.297 0.600 0.300 CB 1.558 7 residues pruned to eliminate duplicates Z: 9 8.502 1.821 0.469 0.574 0.750 0.250 CB 1.395 9 residues pruned to eliminate duplicates Z: 9 6.856 1.921 0.687 0.333 0.750 0.125 CB 1.197 9 residues pruned to eliminate duplicates Z: 9 12.184 1.931 1.082 0.656 0.875 0.750 CB 1.059 6 residues pruned to eliminate duplicates Z: 14 12.061 1.837 0.414 0.719 0.923 0.692 CB 1.144 14 residues pruned to eliminate duplicates Z: 9 8.192 1.988 0.470 0.569 0.750 0.500 CB 1.236 9 residues pruned to eliminate duplicates Z: 12 12.046 1.878 0.762 0.488 0.818 0.455 CB 1.357 12 residues pruned to eliminate duplicates Z: 11 8.384 1.919 0.372 0.467 0.800 0.500 CB 1.302 11 residues pruned to eliminate duplicates Z: 11 14.179 2.023 0.387 0.632 0.900 0.600 CB 1.569 11 residues pruned to eliminate duplicates Z: 9 6.088 1.831 0.459 0.317 0.750 0.375 CB 1.315 Z: 14 13.239 1.742 0.688 0.678 0.846 0.769 CB 1.252 20 residues pruned to eliminate duplicates Z: 11 10.748 1.923 0.582 0.643 0.700 0.600 CB 1.397 11 residues pruned to eliminate duplicates Z: 11 5.314 1.740 0.148 0.358 0.800 0.400 N 1.225 11 residues pruned to eliminate duplicates Z: 12 12.187 2.064 0.650 0.335 0.818 0.455 CB 1.579 17 residues pruned to eliminate duplicates Z: 10 17.275 2.323 0.760 0.710 0.778 0.667 CB 1.497 10 residues pruned to eliminate duplicates Z: 10 15.787 2.142 0.722 0.809 1.000 0.778 CB 1.090 10 residues pruned to eliminate duplicates Z: 9 10.238 2.218 0.478 0.764 0.500 0.375 CB 1.747 9 residues pruned to eliminate duplicates Z: 10 17.339 2.198 0.757 0.522 0.778 0.222 CB 1.881 9 residues pruned to eliminate duplicates Z: 11 22.785 2.281 0.721 0.804 0.800 0.600 CB 1.761 12 residues pruned to eliminate duplicates Z: 11 16.643 2.192 0.812 0.723 0.800 0.400 CB 1.354 11 residues pruned to eliminate duplicates Z: 10 5.814 2.057 0.809 0.184 0.444 0.222 N 1.713 10 residues pruned to eliminate duplicates Z: 8 10.494 2.209 1.030 0.438 0.571 0.429 CB 1.650 8 residues pruned to eliminate duplicates 134 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 6 D: 11 E: 7 F: 6 G: 7 H: 8 I: 6 J: 6 K: 17 L: 7 M: 11 N: 16 O: 12 CC for partial structure against native data = 12.15 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.299, Contrast = 0.506, Connect. = 0.659 for dens.mod. cycle 1 = 0.299, Contrast = 0.589, Connect. = 0.665 for dens.mod. cycle 2 = 0.299, Contrast = 0.623, Connect. = 0.695 for dens.mod. cycle 3 = 0.299, Contrast = 0.618, Connect. = 0.702 for dens.mod. cycle 4 = 0.299, Contrast = 0.614, Connect. = 0.709 for dens.mod. cycle 5 = 0.299, Contrast = 0.612, Connect. = 0.714 for dens.mod. cycle 6 = 0.299, Contrast = 0.608, Connect. = 0.716 for dens.mod. cycle 7 = 0.299, Contrast = 0.605, Connect. = 0.719 for dens.mod. cycle 8 = 0.299, Contrast = 0.603, Connect. = 0.721 for dens.mod. cycle 9 = 0.299, Contrast = 0.601, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1105 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 7.560 2.037 0.238 0.438 0.714 0.286 N 1.690 B: 7 2.840 1.978 -0.149 0.536 0.667 0.500 CB 0.997 C: 9 7.519 1.923 0.642 0.400 0.750 0.500 N 1.247 7 residues pruned to eliminate duplicates D: 7 5.080 1.750 0.768 0.267 0.667 0.500 N 1.312 E: 7 10.416 1.864 0.810 0.649 0.833 0.833 CB 1.317 F: 8 11.614 1.758 0.622 0.568 1.000 0.571 CB 1.442 9 residues pruned to eliminate duplicates G: 6 5.363 1.855 0.317 0.315 0.800 0.400 CB 1.505 H: 9 6.172 1.510 0.666 0.206 1.000 0.375 CB 1.230 I: 9 5.873 2.029 0.263 0.339 0.750 0.500 N 1.287 J: 11 5.985 1.749 0.868 0.625 0.700 0.500 CB 0.735 K: 8 7.053 1.898 0.307 0.484 0.857 0.429 CB 1.275 L: 6 2.681 1.572 0.489 0.422 0.600 0.400 N 0.926 M: 9 9.814 1.991 0.365 0.825 0.875 0.750 CB 1.101 5 residues pruned to eliminate duplicates N: 7 6.339 1.475 0.600 0.735 0.833 0.667 CB 1.066 O: 6 3.924 1.872 0.302 0.100 0.800 0.400 CB 1.499 P: 6 3.937 1.538 0.217 0.425 0.800 0.400 CB 1.270 Q: 11 3.473 1.381 0.211 0.351 0.800 0.400 CB 0.965 R: 7 3.156 1.694 0.180 0.320 0.667 0.500 N 1.178 S: 6 5.092 1.561 0.384 0.509 1.000 1.000 CB 1.045 T: 8 3.382 1.888 0.333 0.195 0.571 0.571 CB 1.279 U: 9 3.177 1.566 0.263 0.183 0.625 0.375 CB 1.331 V: 7 5.575 1.705 0.504 0.685 0.667 0.500 CB 1.123 W: 9 3.889 1.726 0.218 0.625 0.500 0.500 CB 1.163 8 residues pruned to eliminate duplicates X: 7 2.975 1.553 0.344 0.104 0.667 0.333 O 1.444 Y: 8 3.017 1.501 0.269 0.320 0.571 0.429 CB 1.278 Z: 6 3.156 1.192 0.369 0.659 0.800 0.600 O 0.933 Z: 6 4.401 1.505 0.658 0.560 0.600 0.400 CB 1.240 6 1.663 2.014 -0.366 0.238 0.600 0.400 CB 1.317 ? Z: 7 5.142 1.302 0.602 0.586 0.833 0.833 CB 1.112 Z: 8 10.573 1.938 0.360 0.557 1.000 0.429 CB 1.435 Z: 8 3.327 1.660 0.018 0.364 0.714 0.286 CB 1.205 Z: 6 4.590 1.102 0.651 0.773 1.000 0.600 N 0.886 6 residues pruned to eliminate duplicates Z: 8 5.099 1.852 0.237 0.418 0.714 0.286 CB 1.284 Z: 8 3.553 1.163 0.783 0.473 0.714 0.429 N 0.932 Z: 10 3.129 1.370 0.408 0.291 0.667 0.333 N 1.026 7 residues pruned to eliminate duplicates Z: 6 3.390 1.396 0.209 0.389 1.000 0.400 CB 1.011 Z: 6 7.856 1.840 0.934 0.743 0.800 0.800 CB 0.993 Z: 8 2.879 1.684 0.336 0.149 0.571 0.286 CB 1.305 Z: 13 12.709 2.000 0.607 0.574 0.750 0.417 N 1.418 12 residues pruned to eliminate duplicates Z: 10 3.824 1.668 0.337 0.201 0.667 0.222 CB 1.224 Z: 6 3.193 1.540 0.117 0.267 1.000 0.400 CB 1.082 6 1.913 1.257 0.550 0.216 0.800 0.400 N 0.767 ? Z: 6 2.870 1.641 0.312 0.452 0.600 0.400 N 1.044 Z: 6 3.141 1.255 0.488 0.527 0.800 0.600 O 0.916 Z: 8 9.791 1.773 0.468 0.789 1.000 0.571 CB 1.103 7 residues pruned to eliminate duplicates Z: 7 2.277 1.562 0.197 0.360 0.833 0.333 CB 0.693 Z: 14 2.483 1.359 0.477 0.228 0.538 0.308 CB 0.876 Z: 7 2.909 1.220 0.777 0.243 0.833 0.500 CA 0.884 6 1.609 1.250 0.258 0.363 0.600 0.400 O 0.884 ? Z: 9 4.848 1.215 0.790 0.694 0.625 0.375 N 1.055 Z: 11 2.171 1.737 0.834 0.069 0.500 0.300 N 0.758 6 1.938 1.333 0.132 0.256 0.800 0.400 CB 0.950 ? Z: 15 3.964 1.519 0.275 0.173 0.643 0.286 CB 1.264 Z: 8 5.255 1.402 0.933 0.280 0.714 0.429 CB 1.315 Z: 8 4.707 1.490 0.404 0.414 0.857 0.286 CB 1.085 Using tripeptides from previous cycle as seeds 6 1.907 1.727 0.144 0.228 0.400 0.000 N 1.484 ? 7 1.974 1.698 -0.058 0.125 0.667 0.000 CB 1.210 ? Z: 9 5.358 1.529 0.510 0.221 1.000 0.125 O 1.137 Z: 7 5.653 1.950 0.364 0.533 0.500 0.333 O 1.680 Z: 7 6.349 1.912 0.184 0.686 0.667 0.500 O 1.449 7 residues pruned to eliminate duplicates Z: 10 6.757 1.740 0.237 0.572 0.667 0.556 O 1.464 7 residues pruned to eliminate duplicates Z: 9 9.248 1.679 0.397 0.779 0.875 0.750 CB 1.246 9 residues pruned to eliminate duplicates Z: 8 7.202 1.597 0.531 0.718 0.714 0.429 CB 1.279 8 residues pruned to eliminate duplicates Z: 8 8.696 1.642 0.411 0.723 0.857 0.571 O 1.353 14 residues pruned to eliminate duplicates Z: 11 5.757 1.534 0.464 0.563 0.700 0.400 CB 1.090 11 residues pruned to eliminate duplicates Z: 6 2.831 1.436 0.500 0.490 0.600 0.400 CB 0.990 6 residues pruned to eliminate duplicates Z: 6 6.129 1.682 0.272 0.612 0.800 0.400 CB 1.441 8 residues pruned to eliminate duplicates Z: 7 3.700 1.432 0.409 0.219 0.833 0.333 N 1.248 7 residues pruned to eliminate duplicates Z: 7 3.066 1.735 -0.070 0.544 0.667 0.333 CB 1.114 6 residues pruned to eliminate duplicates Z: 6 3.027 1.423 0.580 0.513 0.600 0.400 CB 0.991 4 residues pruned to eliminate duplicates Z: 6 3.570 1.447 0.496 0.471 0.800 0.600 CB 0.950 Z: 6 4.490 1.339 0.669 0.657 0.800 0.800 N 0.970 5 residues pruned to eliminate duplicates Z: 6 2.631 1.127 0.460 0.752 1.000 0.400 N 0.571 6 residues pruned to eliminate duplicates Z: 6 2.894 1.701 0.044 0.222 0.800 0.400 N 1.260 Z: 6 3.379 1.386 0.810 0.440 0.800 0.800 O 0.800 Z: 8 6.325 1.467 0.691 0.496 0.857 0.429 O 1.129 Z: 6 4.991 1.521 0.796 0.326 0.800 0.600 O 1.236 6 residues pruned to eliminate duplicates Z: 6 3.142 1.443 0.243 0.398 0.800 0.600 O 1.090 6 residues pruned to eliminate duplicates Z: 7 3.073 1.624 0.445 0.349 0.667 0.500 CB 0.944 Z: 7 9.492 1.943 0.900 0.502 0.667 0.167 CB 1.572 Z: 8 12.915 1.914 0.630 0.706 0.857 0.286 O 1.514 7 residues pruned to eliminate duplicates Z: 8 13.976 2.047 0.561 0.774 0.857 0.429 O 1.513 8 residues pruned to eliminate duplicates Z: 8 13.973 1.979 0.961 0.495 0.857 0.429 O 1.596 8 residues pruned to eliminate duplicates Z: 11 9.742 1.643 0.724 0.649 0.900 0.700 CB 1.051 6 residues pruned to eliminate duplicates Z: 8 5.841 1.777 0.608 0.458 0.857 0.286 CB 0.940 8 residues pruned to eliminate duplicates Z: 12 7.301 1.730 0.684 0.315 0.818 0.545 CB 1.133 Z: 7 4.142 1.793 0.355 0.692 1.000 1.000 CB 0.584 Z: 6 2.485 1.814 0.373 0.719 0.800 0.600 CB 0.457 6 residues pruned to eliminate duplicates Z: 9 7.127 1.877 0.604 0.521 0.750 0.375 CB 1.093 5 residues pruned to eliminate duplicates Z: 10 6.706 1.841 0.432 0.490 0.667 0.333 CB 1.284 10 residues pruned to eliminate duplicates Z: 12 6.332 1.537 0.392 0.569 0.818 0.273 CB 1.020 7 residues pruned to eliminate duplicates Z: 8 5.688 1.783 0.182 0.796 0.857 0.857 CB 0.918 8 residues pruned to eliminate duplicates Z: 9 7.619 1.830 0.279 0.671 0.875 0.750 CB 1.123 9 residues pruned to eliminate duplicates 7 1.641 1.540 0.777 0.232 0.500 0.500 N 0.669 ? 8 1.711 1.416 0.241 0.235 0.571 0.286 CB 0.876 ? 6 1.384 1.182 -0.089 0.316 1.000 0.600 CB 0.704 ? Z: 10 7.402 2.201 0.239 0.382 0.667 0.444 CB 1.538 10 residues pruned to eliminate duplicates Z: 10 13.278 2.216 0.347 0.749 0.778 0.667 CB 1.527 10 residues pruned to eliminate duplicates Z: 14 18.631 2.170 0.803 0.524 0.769 0.538 CB 1.678 13 residues pruned to eliminate duplicates Z: 9 22.220 2.228 0.892 0.844 1.000 0.625 CB 1.387 20 residues pruned to eliminate duplicates Z: 10 14.278 2.242 0.581 0.820 0.778 0.556 CB 1.308 10 residues pruned to eliminate duplicates Z: 13 14.850 2.113 0.571 0.613 0.667 0.333 CB 1.741 13 residues pruned to eliminate duplicates Z: 11 19.024 2.241 0.972 0.620 0.700 0.100 CB 1.736 11 residues pruned to eliminate duplicates Z: 8 8.598 2.151 1.133 0.582 0.429 0.000 N 1.528 8 residues pruned to eliminate duplicates Z: 12 13.586 2.172 0.725 0.629 0.636 0.364 CB 1.522 12 residues pruned to eliminate duplicates Z: 6 7.087 1.903 1.033 0.381 0.800 0.400 O 1.162 7 residues pruned to eliminate duplicates 128 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 9 D: 6 E: 7 F: 6 G: 9 H: 8 I: 11 J: 9 K: 7 L: 6 M: 8 N: 13 O: 6 P: 11 CC for partial structure against native data = 14.01 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.299, Contrast = 0.489, Connect. = 0.651 for dens.mod. cycle 1 = 0.299, Contrast = 0.579, Connect. = 0.670 for dens.mod. cycle 2 = 0.299, Contrast = 0.614, Connect. = 0.701 for dens.mod. cycle 3 = 0.299, Contrast = 0.608, Connect. = 0.708 for dens.mod. cycle 4 = 0.299, Contrast = 0.605, Connect. = 0.711 for dens.mod. cycle 5 = 0.299, Contrast = 0.603, Connect. = 0.714 for dens.mod. cycle 6 = 0.299, Contrast = 0.601, Connect. = 0.718 for dens.mod. cycle 7 = 0.299, Contrast = 0.599, Connect. = 0.721 for dens.mod. cycle 8 = 0.299, Contrast = 0.598, Connect. = 0.723 for dens.mod. cycle 9 = 0.299, Contrast = 0.597, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1077 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 281 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 8.876 1.801 0.628 0.478 1.000 0.400 N 1.385 B: 9 9.616 1.812 0.935 0.345 0.750 0.375 N 1.530 C: 7 9.475 1.660 0.728 0.455 1.000 0.500 CB 1.412 D: 6 5.364 1.587 1.069 0.393 0.600 0.400 CB 1.364 E: 10 5.826 1.734 0.306 0.404 0.778 0.333 CB 1.221 F: 10 6.633 1.698 0.833 0.287 0.778 0.444 CB 1.161 G: 8 10.019 1.846 0.345 0.628 0.857 0.571 CB 1.577 H: 7 4.374 1.744 0.968 0.311 0.500 0.333 CB 1.283 I: 8 7.723 1.820 0.306 0.508 0.857 0.571 CB 1.422 9 residues pruned to eliminate duplicates J: 9 9.039 1.901 0.986 0.478 0.625 0.375 CB 1.385 K: 9 6.954 1.785 0.059 0.550 0.875 0.625 CB 1.416 L: 7 3.514 1.795 -0.034 0.417 0.667 0.500 CB 1.354 M: 7 6.063 1.869 0.422 0.446 0.833 0.500 N 1.181 N: 7 10.278 1.981 1.010 0.527 0.667 0.333 N 1.539 O: 10 8.770 1.765 0.390 0.709 0.778 0.667 CB 1.267 6 1.265 1.124 0.916 0.289 0.400 0.400 N 0.833 ? P: 7 6.135 1.405 0.678 0.570 0.833 0.333 CB 1.192 Q: 7 2.850 1.815 0.287 0.239 0.667 0.333 CB 1.011 6 residues pruned to eliminate duplicates R: 8 4.502 2.092 0.453 0.234 0.571 0.286 N 1.334 S: 9 10.056 2.082 0.535 0.334 0.875 0.250 N 1.524 8 residues pruned to eliminate duplicates T: 7 3.267 1.761 0.181 0.238 0.667 0.333 N 1.303 U: 7 7.373 1.792 0.318 0.544 0.833 0.833 CB 1.465 8 residues pruned to eliminate duplicates V: 10 4.157 1.700 0.430 0.236 0.778 0.333 CB 0.996 W: 6 2.458 1.947 0.110 0.447 0.800 0.400 CB 0.671 6 residues pruned to eliminate duplicates X: 8 3.902 1.647 0.216 0.286 0.714 0.429 O 1.313 Y: 6 4.356 1.622 0.713 0.447 0.600 0.600 CB 1.234 Z: 7 3.313 1.603 0.421 0.271 0.667 0.333 CB 1.156 Z: 7 6.744 1.714 0.501 0.680 0.833 0.667 CB 1.087 Z: 6 3.319 1.825 0.550 0.100 0.600 0.600 CB 1.458 Z: 10 4.804 1.830 0.792 0.111 0.556 0.444 CB 1.439 6 1.389 1.710 -0.279 0.157 0.600 0.600 O 1.278 ? Z: 7 4.403 1.281 0.469 0.407 1.000 0.667 O 1.054 Z: 13 5.531 1.765 0.268 0.493 0.583 0.333 CB 1.231 Z: 8 4.522 1.829 0.508 0.173 0.714 0.286 N 1.289 Z: 9 5.942 1.743 0.292 0.536 0.750 0.625 CB 1.200 Z: 7 6.802 1.671 0.750 0.429 0.833 0.333 CB 1.227 Z: 7 3.285 1.666 0.672 0.402 0.500 0.500 CB 1.068 Z: 9 4.829 1.615 0.689 0.455 0.625 0.500 CB 1.049 Z: 8 3.629 1.319 0.489 0.347 0.857 0.571 CB 0.962 Z: 8 6.951 1.964 0.539 0.480 0.571 0.429 N 1.553 Z: 8 10.115 1.925 0.571 0.440 0.857 0.571 N 1.569 Z: 9 5.186 1.644 0.753 0.277 0.625 0.375 N 1.311 8 residues pruned to eliminate duplicates Z: 7 2.416 1.314 0.367 0.384 0.833 0.500 N 0.745 Z: 9 10.362 1.743 0.600 0.571 0.875 0.750 N 1.402 7 residues pruned to eliminate duplicates Z: 7 2.311 1.475 0.029 0.241 0.833 0.500 N 1.007 Z: 7 4.211 1.344 1.119 0.362 0.667 0.333 N 1.050 Z: 7 3.411 1.594 0.194 0.426 0.833 0.500 CB 0.947 Z: 7 3.124 1.358 0.452 0.459 0.833 0.500 N 0.809 Z: 6 3.585 1.464 0.088 0.445 1.000 0.600 N 1.065 Z: 9 3.418 1.746 -0.009 0.143 0.750 0.500 CB 1.449 7 residues pruned to eliminate duplicates Z: 7 4.221 1.485 0.383 0.417 0.833 0.500 CB 1.098 Z: 8 5.818 1.571 0.512 0.486 0.857 0.571 O 1.095 Z: 6 2.492 1.339 -0.017 0.407 1.000 0.600 N 0.934 Z: 8 5.577 1.245 0.539 0.771 1.000 0.714 CB 0.866 Z: 6 2.127 1.513 0.203 0.315 0.600 0.400 CB 1.069 Z: 10 7.308 1.641 1.120 0.728 0.667 0.333 CB 0.855 Z: 8 2.583 1.332 0.259 0.225 0.714 0.143 N 1.125 Z: 8 3.159 1.606 0.371 0.399 0.714 0.571 CB 0.845 Z: 11 15.484 2.029 0.703 0.685 0.800 0.500 N 1.495 Z: 9 2.311 1.211 0.261 0.332 0.750 0.375 N 0.858 Z: 6 2.721 1.055 0.188 0.697 1.000 0.800 O 0.811 Z: 9 8.735 1.610 0.954 0.655 0.750 0.500 CB 1.133 Z: 7 2.126 1.695 0.080 0.376 0.500 0.167 CB 1.083 7 residues pruned to eliminate duplicates Z: 9 4.712 1.248 0.793 0.427 0.875 0.375 CB 0.918 Using tripeptides from previous cycle as seeds Z: 8 6.276 1.832 0.077 0.610 0.857 0.714 CB 1.264 8 residues pruned to eliminate duplicates Z: 8 4.690 1.838 0.173 0.465 0.857 0.857 CB 0.993 8 residues pruned to eliminate duplicates Z: 8 5.862 1.839 0.064 0.538 0.857 0.857 CB 1.272 8 residues pruned to eliminate duplicates Z: 7 5.793 1.902 0.182 0.658 0.833 0.500 CB 1.090 7 residues pruned to eliminate duplicates Z: 6 3.600 1.599 0.306 0.199 0.800 0.200 CB 1.379 Z: 6 3.791 1.729 0.717 0.678 1.000 0.200 CB 0.485 Z: 8 3.540 1.405 0.787 0.753 0.857 0.857 CB 0.496 Z: 9 6.070 1.493 0.456 0.657 0.875 0.625 CB 0.975 Z: 6 5.391 1.590 0.884 0.787 0.600 0.600 CB 1.043 6 residues pruned to eliminate duplicates Z: 9 7.519 1.657 0.542 0.486 0.750 0.375 N 1.407 Z: 7 2.062 1.612 0.225 0.514 0.333 0.167 O 1.262 7 residues pruned to eliminate duplicates Z: 7 2.508 1.581 0.394 0.176 0.667 0.333 N 1.030 Z: 10 7.389 1.885 0.291 0.440 0.778 0.333 CB 1.383 7 residues pruned to eliminate duplicates Z: 8 10.938 2.145 0.410 0.665 0.714 0.571 CB 1.643 8 residues pruned to eliminate duplicates Z: 9 8.574 2.087 0.202 0.475 0.750 0.375 O 1.654 9 residues pruned to eliminate duplicates Z: 11 10.170 1.801 0.306 0.692 0.900 0.700 CB 1.274 13 residues pruned to eliminate duplicates Z: 11 10.547 1.879 0.557 0.533 0.800 0.300 CB 1.379 11 residues pruned to eliminate duplicates Z: 10 13.713 1.752 0.641 0.799 0.889 0.667 O 1.376 8 residues pruned to eliminate duplicates Z: 12 15.336 1.742 0.638 0.765 0.909 0.636 CB 1.409 12 residues pruned to eliminate duplicates Z: 9 7.951 1.683 0.330 0.539 1.000 0.750 N 1.208 9 residues pruned to eliminate duplicates Z: 11 8.566 1.813 0.687 0.408 0.700 0.500 CB 1.393 11 residues pruned to eliminate duplicates Z: 7 2.538 1.894 0.003 0.280 0.500 0.500 O 1.399 7 residues pruned to eliminate duplicates Z: 6 3.987 1.913 -0.182 0.416 0.800 0.600 CB 1.555 6 residues pruned to eliminate duplicates Z: 6 5.501 1.985 0.023 0.471 0.800 0.800 CB 1.560 6 residues pruned to eliminate duplicates Z: 17 4.854 1.634 0.264 0.335 0.750 0.312 CB 0.938 13 residues pruned to eliminate duplicates Z: 7 18.843 2.188 0.464 0.824 1.000 0.167 O 1.814 Z: 7 17.315 2.230 0.632 0.749 1.000 0.500 CB 1.555 13 residues pruned to eliminate duplicates Z: 8 18.983 2.205 0.812 0.725 0.857 0.571 CB 1.710 8 residues pruned to eliminate duplicates Z: 7 23.049 2.341 0.927 0.789 0.833 0.500 O 1.941 8 residues pruned to eliminate duplicates Z: 10 12.670 1.907 0.868 0.739 0.778 0.556 CB 1.231 10 residues pruned to eliminate duplicates Z: 6 4.699 1.771 1.138 0.477 0.600 0.200 CB 0.947 5 residues pruned to eliminate duplicates Z: 9 17.856 2.080 0.881 0.638 0.875 0.500 CB 1.620 9 residues pruned to eliminate duplicates Z: 8 3.136 1.298 0.535 0.259 0.714 0.286 CB 1.097 Z: 12 20.379 1.872 0.963 0.745 0.909 0.545 CB 1.478 9 residues pruned to eliminate duplicates Z: 10 17.183 2.017 0.887 0.675 0.889 0.778 CB 1.441 10 residues pruned to eliminate duplicates Z: 7 22.304 2.124 0.993 0.894 1.000 0.833 CB 1.543 11 residues pruned to eliminate duplicates Z: 11 15.994 1.786 0.937 0.802 0.900 0.800 O 1.248 11 residues pruned to eliminate duplicates Z: 11 23.434 2.200 1.184 0.597 0.800 0.300 N 1.758 28 residues pruned to eliminate duplicates Z: 11 23.555 2.072 1.136 0.753 0.900 0.500 CB 1.492 11 residues pruned to eliminate duplicates Z: 10 22.097 2.052 1.110 0.757 0.778 0.444 O 1.740 10 residues pruned to eliminate duplicates Z: 9 3.954 2.229 1.044 0.072 0.375 0.125 N 1.431 9 residues pruned to eliminate duplicates Z: 9 4.221 2.189 1.180 0.073 0.375 0.125 N 1.456 9 residues pruned to eliminate duplicates 122 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 7 D: 6 E: 8 F: 6 G: 9 H: 6 I: 9 J: 13 K: 11 L: 8 M: 11 N: 12 CC for partial structure against native data = 13.56 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.299, Contrast = 0.490, Connect. = 0.646 for dens.mod. cycle 1 = 0.299, Contrast = 0.576, Connect. = 0.668 for dens.mod. cycle 2 = 0.299, Contrast = 0.610, Connect. = 0.698 for dens.mod. cycle 3 = 0.299, Contrast = 0.605, Connect. = 0.705 for dens.mod. cycle 4 = 0.299, Contrast = 0.602, Connect. = 0.710 for dens.mod. cycle 5 = 0.299, Contrast = 0.600, Connect. = 0.715 for dens.mod. cycle 6 = 0.299, Contrast = 0.598, Connect. = 0.718 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 = 0.591, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1033 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 11.906 1.935 0.770 0.767 0.857 0.714 CB 1.210 B: 7 4.526 1.888 0.460 0.286 0.667 0.333 N 1.279 C: 6 10.811 1.957 0.553 0.792 0.800 0.800 N 1.539 D: 8 6.856 1.637 0.441 0.445 0.857 0.429 O 1.357 E: 6 4.172 1.852 0.165 0.448 0.600 0.600 CB 1.521 F: 6 10.310 2.100 0.425 0.728 1.000 0.400 CB 1.254 G: 9 7.867 1.825 0.615 0.533 0.625 0.500 CB 1.461 H: 8 10.063 1.957 0.461 0.292 1.000 0.571 N 1.680 5 residues pruned to eliminate duplicates I: 8 6.953 1.905 0.820 0.408 0.571 0.429 CB 1.461 J: 7 8.607 2.069 0.236 0.801 0.833 0.500 CB 1.268 7 residues pruned to eliminate duplicates K: 10 7.234 1.679 0.378 0.296 1.000 0.556 CB 1.308 L: 7 3.543 1.793 0.256 0.417 0.833 0.500 CB 0.841 M: 6 3.171 1.643 0.326 0.290 0.600 0.400 N 1.372 N: 12 9.135 1.577 0.852 0.752 0.818 0.545 CB 0.920 O: 12 3.893 1.579 0.357 0.310 0.818 0.455 CB 0.827 7 residues pruned to eliminate duplicates P: 10 14.240 1.836 1.072 0.683 0.778 0.444 CB 1.356 8 residues pruned to eliminate duplicates Q: 9 5.409 1.800 0.468 0.453 0.750 0.500 CB 1.012 R: 8 9.768 1.896 0.243 0.563 1.000 0.571 CB 1.473 S: 14 6.025 1.578 0.386 0.244 0.846 0.462 CB 1.214 14 residues pruned to eliminate duplicates T: 10 2.494 1.663 0.030 0.266 0.444 0.111 O 1.426 U: 6 2.351 1.185 0.181 0.692 0.800 0.800 CB 0.788 V: 6 3.853 1.731 0.217 0.448 0.600 0.400 CB 1.437 10 residues pruned to eliminate duplicates W: 7 3.794 1.796 0.286 0.561 0.500 0.500 CB 1.264 X: 7 2.442 1.758 0.166 0.443 0.500 0.500 CB 1.032 Y: 7 6.783 1.462 0.701 0.755 1.000 0.833 CB 0.887 Z: 9 10.604 1.813 0.523 0.633 0.875 0.875 CB 1.370 Z: 7 4.021 1.859 -0.029 0.366 0.667 0.333 O 1.575 Z: 7 4.892 1.706 0.614 0.466 0.500 0.333 CB 1.501 Z: 10 7.064 1.844 0.407 0.674 0.667 0.222 CB 1.160 9 residues pruned to eliminate duplicates Z: 6 6.300 1.492 0.641 0.624 0.800 0.800 CB 1.280 Z: 7 5.745 1.945 0.127 0.359 0.833 0.500 N 1.495 6 residues pruned to eliminate duplicates Z: 6 3.399 1.832 0.252 0.468 0.600 0.600 CB 1.141 Z: 8 7.097 1.961 0.327 0.529 0.714 0.571 CB 1.403 8 residues pruned to eliminate duplicates Z: 7 2.914 1.741 -0.168 0.287 0.833 0.167 N 1.252 Z: 11 12.093 1.713 0.727 0.870 0.800 0.700 CB 1.179 6 residues pruned to eliminate duplicates Z: 9 5.536 1.276 0.600 0.616 0.875 0.500 CB 0.981 Z: 8 6.120 1.594 0.449 0.377 0.857 0.571 CB 1.332 6 1.889 1.493 0.045 0.472 0.800 0.600 CB 0.696 ? Z: 7 3.248 1.530 0.376 0.386 0.667 0.667 CB 1.066 Z: 13 4.171 1.537 0.430 0.311 0.667 0.250 CB 1.013 9 residues pruned to eliminate duplicates Z: 7 4.350 1.667 0.618 0.373 0.667 0.333 CB 1.131 6 1.572 1.700 -0.129 0.100 0.600 0.200 CB 1.318 ? Z: 8 5.381 1.824 -0.196 0.569 0.857 0.714 N 1.513 13 residues pruned to eliminate duplicates 6 1.593 1.613 0.080 0.396 0.400 0.400 CB 1.142 ? Z: 6 2.841 1.252 0.655 0.503 0.800 0.400 N 0.764 Z: 6 3.470 1.678 0.207 0.657 0.800 0.800 CB 0.827 Z: 6 5.185 1.381 0.814 0.689 0.800 0.600 CB 0.974 Z: 8 3.641 1.442 -0.001 0.645 0.857 0.714 CB 0.974 Z: 6 2.191 1.023 1.007 0.424 0.600 0.600 O 0.861 Z: 11 4.869 1.874 0.195 0.219 0.700 0.500 N 1.367 11 residues pruned to eliminate duplicates 7 1.724 1.515 0.475 0.181 0.500 0.333 CB 0.926 ? Z: 7 2.433 1.405 0.450 0.291 0.667 0.667 O 0.924 Z: 6 3.482 1.589 0.496 0.210 0.800 0.200 CB 1.155 Z: 6 3.164 1.885 0.012 0.374 0.800 0.600 N 1.060 Z: 11 3.877 1.561 0.193 0.422 0.600 0.400 CB 1.190 Z: 11 5.577 1.544 0.361 0.459 0.700 0.300 CB 1.249 6 1.877 1.548 0.228 0.839 1.000 0.800 CB 0.330 ? Z: 6 2.074 1.540 0.242 0.458 0.600 0.400 CB 0.844 Z: 7 2.808 1.290 0.470 0.530 0.667 0.333 CB 0.880 Z: 11 3.734 1.581 0.300 0.289 0.600 0.400 O 1.213 Z: 6 4.162 1.377 0.548 0.500 0.800 0.600 CB 1.092 7 1.472 1.110 0.209 0.306 0.667 0.500 CB 0.833 ? Z: 11 8.657 1.903 0.864 0.397 0.600 0.300 CB 1.435 11 residues pruned to eliminate duplicates 7 1.856 1.586 0.249 0.254 0.500 0.333 CB 1.014 ? Z: 9 2.634 1.408 -0.004 0.304 0.750 0.500 N 1.101 Z: 10 2.855 1.412 0.477 0.258 0.667 0.444 N 0.903 Z: 6 3.544 1.404 0.442 0.316 0.800 0.600 CB 1.199 6 1.665 1.254 0.324 0.282 0.600 0.200 CB 0.955 ? Z: 6 2.865 1.255 0.271 0.557 0.800 0.400 O 0.949 Using tripeptides from previous cycle as seeds Z: 6 2.844 1.797 0.082 0.300 0.800 0.600 CB 1.022 Z: 6 2.987 1.656 -0.099 0.326 1.000 0.600 CB 1.082 5 residues pruned to eliminate duplicates Z: 6 3.411 1.682 0.430 0.142 0.800 0.600 CB 1.234 6 residues pruned to eliminate duplicates Z: 9 9.952 1.902 0.388 0.587 0.875 0.625 CB 1.401 27 residues pruned to eliminate duplicates Z: 6 2.875 1.634 0.275 0.451 0.600 0.000 CB 1.082 5 residues pruned to eliminate duplicates Z: 6 5.977 1.927 0.282 0.287 0.800 0.000 N 1.718 6 residues pruned to eliminate duplicates Z: 10 6.226 1.881 0.337 0.164 0.778 0.444 N 1.597 10 residues pruned to eliminate duplicates Z: 8 10.458 2.095 0.430 0.354 0.857 0.429 CB 1.801 9 residues pruned to eliminate duplicates Z: 6 3.769 1.647 1.194 0.449 0.600 0.600 CB 0.819 Z: 6 9.635 1.566 0.656 0.806 1.000 0.400 CB 1.272 6 1.799 1.376 0.267 0.221 0.600 0.400 CB 1.067 ? 7 1.496 1.373 0.576 0.083 0.500 0.333 CB 0.968 ? Z: 7 4.954 1.408 0.660 0.659 0.667 0.500 CB 1.120 7 residues pruned to eliminate duplicates Z: 7 8.179 1.653 0.707 0.496 0.833 0.500 CB 1.426 12 residues pruned to eliminate duplicates Z: 8 6.443 1.875 0.304 0.545 0.714 0.286 N 1.335 Z: 8 8.324 1.741 0.679 0.428 0.857 0.143 N 1.354 15 residues pruned to eliminate duplicates Z: 8 5.960 1.665 0.519 0.487 0.714 0.143 CB 1.263 8 residues pruned to eliminate duplicates Z: 9 4.837 1.601 0.559 0.400 0.625 0.250 N 1.218 9 residues pruned to eliminate duplicates Z: 8 3.843 1.396 0.359 0.269 0.857 0.286 CB 1.162 6 residues pruned to eliminate duplicates Z: 11 13.278 1.912 0.659 0.699 0.700 0.400 CB 1.577 15 residues pruned to eliminate duplicates Z: 12 14.865 1.720 0.907 0.743 0.909 0.455 CB 1.209 21 residues pruned to eliminate duplicates Z: 11 6.991 1.697 0.441 0.729 0.700 0.600 CB 1.051 11 residues pruned to eliminate duplicates Z: 13 10.188 1.753 0.730 0.593 0.667 0.250 CB 1.331 12 residues pruned to eliminate duplicates Z: 10 10.874 1.720 0.536 0.745 0.889 0.778 O 1.240 10 residues pruned to eliminate duplicates Z: 7 6.939 1.820 0.580 0.545 0.833 0.500 CB 1.132 7 residues pruned to eliminate duplicates Z: 6 8.442 1.925 0.427 0.528 1.000 0.200 CB 1.338 6 residues pruned to eliminate duplicates Z: 7 8.463 1.808 0.490 0.678 0.833 0.667 O 1.306 7 residues pruned to eliminate duplicates Z: 9 11.529 1.710 0.740 0.604 1.000 0.500 CB 1.241 9 residues pruned to eliminate duplicates Z: 18 7.156 1.654 0.446 0.373 0.647 0.176 CB 1.284 Z: 6 2.043 1.314 0.130 0.654 1.000 0.200 CB 0.533 6 residues pruned to eliminate duplicates Z: 10 5.938 1.773 0.291 0.212 0.778 0.222 CB 1.561 18 residues pruned to eliminate duplicates Z: 8 10.775 1.976 0.337 0.820 1.000 0.286 CB 1.168 8 residues pruned to eliminate duplicates Z: 6 14.650 2.154 0.959 0.641 0.800 0.400 CB 1.701 6 residues pruned to eliminate duplicates Z: 8 21.347 2.077 0.768 0.687 1.000 0.714 N 1.851 11 residues pruned to eliminate duplicates Z: 9 9.930 1.813 0.762 0.680 0.625 0.375 CB 1.490 9 residues pruned to eliminate duplicates Z: 9 5.951 1.811 0.283 0.357 0.750 0.125 O 1.409 8 residues pruned to eliminate duplicates Z: 7 5.617 1.665 0.547 0.374 0.667 0.500 O 1.528 7 residues pruned to eliminate duplicates Z: 10 10.659 2.211 0.511 0.381 0.667 0.222 CB 1.809 10 residues pruned to eliminate duplicates Z: 8 12.911 2.059 0.584 0.790 0.857 0.714 CB 1.354 8 residues pruned to eliminate duplicates Z: 11 7.417 2.153 0.906 0.245 0.500 0.200 CB 1.534 11 residues pruned to eliminate duplicates Z: 10 6.944 1.999 0.985 0.479 0.444 0.222 N 1.341 10 residues pruned to eliminate duplicates Z: 11 15.597 2.040 0.860 0.598 0.700 0.400 N 1.691 9 residues pruned to eliminate duplicates Z: 11 11.990 1.747 0.719 0.738 0.900 0.400 CB 1.133 11 residues pruned to eliminate duplicates Z: 12 12.002 1.906 0.669 0.492 0.818 0.364 CB 1.401 12 residues pruned to eliminate duplicates Z: 7 3.150 1.873 0.774 0.259 0.333 0.167 CB 1.531 7 residues pruned to eliminate duplicates Z: 11 11.124 2.007 0.672 0.429 0.800 0.300 N 1.410 Z: 8 5.530 1.585 0.787 0.664 0.857 0.429 CB 0.740 Z: 6 2.979 1.216 0.979 0.441 0.800 0.200 N 0.736 116 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 9 E: 6 F: 8 G: 8 H: 6 I: 10 J: 13 K: 10 L: 9 M: 11 N: 7 CC for partial structure against native data = 11.49 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.299, Contrast = 0.486, Connect. = 0.650 for dens.mod. cycle 1 = 0.299, Contrast = 0.576, Connect. = 0.664 for dens.mod. cycle 2 = 0.299, Contrast = 0.606, Connect. = 0.694 for dens.mod. cycle 3 = 0.299, Contrast = 0.603, Connect. = 0.702 for dens.mod. cycle 4 = 0.299, Contrast = 0.598, Connect. = 0.708 for dens.mod. cycle 5 = 0.299, Contrast = 0.594, Connect. = 0.712 for dens.mod. cycle 6 = 0.299, Contrast = 0.592, Connect. = 0.716 for dens.mod. cycle 7 = 0.299, Contrast = 0.591, Connect. = 0.719 for dens.mod. cycle 8 = 0.299, Contrast = 0.590, Connect. = 0.721 for dens.mod. cycle 9 = 0.299, Contrast = 0.589, Connect. = 0.722 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1078 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 301 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 8.130 2.012 0.684 0.457 0.667 0.333 N 1.535 B: 6 2.642 1.917 0.252 0.331 0.400 0.400 CB 1.480 6 residues pruned to eliminate duplicates C: 6 8.010 2.042 0.362 0.810 0.600 0.600 CB 1.637 D: 6 5.831 1.679 1.125 0.702 0.600 0.600 CB 1.013 E: 6 4.501 1.567 0.772 0.275 0.800 0.200 O 1.169 F: 8 9.493 1.853 0.634 0.683 0.857 0.571 CB 1.168 G: 7 5.652 1.965 0.218 0.332 0.667 0.500 CB 1.738 H: 8 7.407 1.594 0.581 0.815 0.857 0.571 CB 0.985 I: 6 7.408 1.680 0.408 0.725 0.800 0.400 CB 1.430 J: 8 7.888 1.815 0.345 0.542 0.857 0.857 CB 1.367 K: 7 8.836 1.742 0.489 0.723 0.833 0.167 CB 1.364 L: 6 3.581 1.764 0.218 0.480 0.600 0.600 CB 1.268 M: 6 5.125 2.039 0.284 0.422 1.000 0.600 CB 0.950 N: 6 7.129 1.828 0.877 0.583 0.800 0.600 N 1.073 O: 11 5.288 1.654 0.123 0.426 0.800 0.300 CB 1.216 P: 15 4.319 1.509 0.187 0.272 0.714 0.286 CB 1.169 Q: 10 8.580 1.782 0.771 0.445 0.778 0.333 N 1.233 7 residues pruned to eliminate duplicates R: 6 6.176 1.484 0.840 0.680 1.000 0.600 CB 0.858 S: 15 7.322 1.753 0.205 0.386 0.714 0.286 CB 1.464 17 residues pruned to eliminate duplicates T: 8 2.046 1.682 -0.147 0.308 0.857 0.571 CB 0.778 U: 8 2.952 1.603 0.441 0.391 0.714 0.429 CB 0.759 V: 8 2.808 1.566 0.583 0.208 0.571 0.143 O 1.058 W: 10 6.148 1.807 0.306 0.545 0.778 0.556 CB 1.069 X: 10 3.597 1.772 0.834 0.166 0.556 0.333 CB 0.997 10 residues pruned to eliminate duplicates Y: 9 4.423 1.697 0.875 0.187 0.500 0.125 N 1.431 Z: 6 2.732 1.376 0.487 0.180 0.800 0.200 N 1.098 Z: 6 4.831 1.729 0.789 0.413 0.600 0.400 N 1.275 Z: 7 5.484 1.805 0.054 0.522 0.833 0.667 CB 1.381 Z: 10 4.635 1.599 0.353 0.375 0.667 0.667 O 1.224 10 residues pruned to eliminate duplicates Z: 7 5.562 1.626 0.600 0.606 0.667 0.500 O 1.184 Z: 6 4.716 1.827 0.341 0.536 0.800 0.800 CB 1.039 Z: 6 3.519 1.597 0.921 0.359 0.600 0.000 CB 0.996 Z: 8 3.691 1.663 -0.095 0.668 0.857 0.571 CB 0.927 Z: 7 2.848 1.500 0.444 0.359 0.500 0.333 CB 1.250 Z: 6 7.774 1.447 0.484 0.721 1.000 0.800 N 1.326 Z: 9 14.731 1.860 0.737 0.702 1.000 0.875 CB 1.341 Z: 6 5.496 1.633 0.551 0.500 0.800 0.800 N 1.212 6 residues pruned to eliminate duplicates Z: 6 6.249 1.722 0.358 0.699 0.800 0.600 CB 1.246 Z: 9 2.639 1.403 0.044 0.291 0.875 0.625 CB 0.921 6 residues pruned to eliminate duplicates Z: 7 2.133 1.476 0.355 0.310 0.500 0.333 CB 1.075 7 residues pruned to eliminate duplicates Z: 9 2.023 1.597 0.424 0.263 0.375 0.250 CB 1.100 Z: 6 3.389 1.658 0.208 0.351 0.800 0.400 CB 1.112 6 residues pruned to eliminate duplicates Z: 7 5.503 1.926 0.518 0.472 0.500 0.500 O 1.581 Z: 7 2.629 1.766 0.155 0.404 0.667 0.667 CB 0.873 Z: 8 4.987 1.577 0.734 0.373 0.714 0.286 CB 1.106 Z: 12 7.154 1.700 0.412 0.622 0.818 0.455 CB 0.979 Z: 9 9.583 1.767 0.397 0.824 0.750 0.500 CB 1.383 6 residues pruned to eliminate duplicates Z: 12 3.489 1.623 0.170 0.317 0.727 0.636 CB 0.933 Z: 7 4.180 1.742 0.138 0.494 0.667 0.667 CB 1.300 6 residues pruned to eliminate duplicates 6 1.401 1.256 0.069 0.326 0.600 0.400 CB 0.942 ? Z: 10 5.276 1.702 0.268 0.472 0.667 0.222 O 1.258 Z: 6 2.878 1.624 0.896 0.299 0.400 0.400 N 1.308 Z: 9 3.036 1.619 0.119 0.355 0.750 0.375 CB 0.923 Z: 9 10.782 1.857 0.651 0.665 0.875 0.500 N 1.221 Z: 7 5.791 1.608 0.660 0.748 0.833 0.500 CB 0.852 7 residues pruned to eliminate duplicates Z: 9 3.813 1.571 0.186 0.447 0.750 0.500 CB 1.019 Z: 8 3.430 1.628 0.392 0.171 0.714 0.286 O 1.193 Z: 6 3.497 1.486 0.124 0.409 0.800 0.600 O 1.287 Z: 8 6.265 1.583 0.423 0.379 1.000 0.429 O 1.196 Z: 7 4.711 1.481 0.256 0.538 0.833 0.500 CB 1.196 Z: 9 3.515 1.433 0.763 0.314 0.500 0.375 CB 1.208 Z: 11 6.485 1.512 0.509 0.658 0.900 0.500 CB 0.862 6 residues pruned to eliminate duplicates Z: 6 8.357 1.731 0.705 0.745 0.800 0.600 N 1.271 6 residues pruned to eliminate duplicates Z: 7 7.311 1.738 0.462 0.586 0.833 0.333 N 1.298 7 1.164 1.547 0.306 0.135 0.500 0.167 CB 0.741 ? Z: 6 2.128 1.721 0.399 0.297 0.400 0.400 CB 1.240 6 1.827 1.517 0.285 0.463 1.000 0.800 CB 0.435 ? Z: 6 3.900 1.547 0.289 0.600 0.800 0.400 CB 0.994 Z: 6 6.305 1.816 0.204 0.612 1.000 0.800 CB 1.159 6 residues pruned to eliminate duplicates 8 1.969 1.132 0.330 0.326 0.571 0.286 O 1.047 ? Z: 6 6.891 1.405 0.507 0.787 1.000 0.400 O 1.131 Z: 9 5.519 2.061 0.492 0.360 0.500 0.375 CB 1.475 Z: 11 6.761 1.715 0.444 0.311 0.800 0.400 N 1.332 Z: 9 2.997 1.496 0.444 0.185 0.625 0.375 CB 1.146 Z: 9 2.804 1.365 0.210 0.185 0.750 0.500 CB 1.168 Z: 7 6.270 1.527 0.252 0.727 1.000 0.500 O 1.091 6 residues pruned to eliminate duplicates 6 1.800 1.454 0.273 0.284 0.600 0.400 CB 0.925 ? Z: 6 2.326 1.450 0.252 0.337 1.000 0.600 CB 0.684 Z: 12 5.239 1.575 0.350 0.218 0.818 0.545 N 1.264 Using tripeptides from previous cycle as seeds Z: 6 2.718 2.081 0.519 0.100 0.400 0.200 CB 1.601 7 1.876 1.092 0.432 0.368 0.667 0.667 O 0.847 ? Z: 8 3.799 1.564 0.831 0.228 0.571 0.429 O 1.205 Z: 6 4.479 1.491 0.796 0.554 0.600 0.400 CA 1.184 Z: 6 2.657 1.515 0.644 0.168 0.600 0.200 CB 1.190 6 residues pruned to eliminate duplicates Z: 18 6.353 1.702 0.475 0.282 0.647 0.176 CB 1.213 8 residues pruned to eliminate duplicates Z: 6 3.345 1.825 0.192 0.281 0.600 0.200 CB 1.468 Z: 7 5.823 1.664 0.507 0.435 0.833 0.667 CB 1.217 5 residues pruned to eliminate duplicates Z: 6 4.574 1.536 0.120 0.674 1.000 0.400 O 1.013 Z: 6 4.090 1.643 0.179 0.420 0.800 0.400 CB 1.283 6 residues pruned to eliminate duplicates Z: 8 3.333 1.757 0.397 0.311 0.429 0.143 CB 1.477 6 residues pruned to eliminate duplicates Z: 6 2.890 1.505 0.339 0.391 0.800 0.400 O 0.900 6 residues pruned to eliminate duplicates Z: 7 7.266 1.808 0.677 0.512 0.667 0.333 N 1.449 16 residues pruned to eliminate duplicates Z: 6 5.967 1.950 0.198 0.434 0.800 0.400 O 1.527 Z: 8 4.958 1.441 0.199 0.657 0.857 0.571 CB 1.093 6 residues pruned to eliminate duplicates Z: 8 4.877 1.461 0.222 0.597 0.857 0.429 O 1.098 8 residues pruned to eliminate duplicates Z: 9 5.067 1.722 0.450 0.445 0.750 0.375 N 1.012 Z: 11 6.925 1.749 0.405 0.678 0.700 0.400 CB 1.081 8 residues pruned to eliminate duplicates Z: 12 9.918 1.717 0.768 0.734 0.727 0.545 CB 1.097 12 residues pruned to eliminate duplicates Z: 9 8.026 1.991 0.785 0.677 0.500 0.500 CB 1.357 9 residues pruned to eliminate duplicates Z: 7 7.963 1.998 0.894 0.587 0.667 0.333 CB 1.186 7 residues pruned to eliminate duplicates Z: 9 4.791 1.658 0.241 0.623 0.750 0.375 O 0.978 9 residues pruned to eliminate duplicates Z: 13 8.240 1.690 0.746 0.591 0.667 0.250 CB 1.109 13 residues pruned to eliminate duplicates Z: 10 7.315 1.987 0.424 0.635 0.667 0.333 CB 1.139 Z: 7 10.179 1.691 0.376 0.765 1.000 0.667 N 1.412 6 residues pruned to eliminate duplicates Z: 7 7.405 1.731 0.656 0.515 0.833 0.500 CB 1.246 7 residues pruned to eliminate duplicates Z: 6 2.586 1.320 0.448 0.593 0.600 0.400 O 0.923 Z: 9 17.118 2.016 0.778 0.693 0.875 0.250 CB 1.616 9 residues pruned to eliminate duplicates Z: 9 20.675 1.988 0.662 0.894 1.000 0.500 O 1.586 10 residues pruned to eliminate duplicates Z: 7 19.755 2.158 0.575 0.798 1.000 0.333 CB 1.827 7 residues pruned to eliminate duplicates Z: 9 12.530 2.116 0.759 0.427 0.750 0.375 CB 1.712 9 residues pruned to eliminate duplicates Z: 10 9.324 1.947 0.372 0.560 0.667 0.333 CB 1.646 10 residues pruned to eliminate duplicates Z: 8 4.622 1.726 0.342 0.271 0.714 0.286 O 1.370 Z: 9 15.304 1.875 0.609 0.834 0.875 0.500 CB 1.536 17 residues pruned to eliminate duplicates Z: 8 5.874 1.979 0.601 0.589 0.571 0.143 CB 1.126 Z: 11 12.113 1.768 0.703 0.758 0.800 0.300 O 1.265 6 residues pruned to eliminate duplicates Z: 7 7.409 1.948 0.672 0.561 0.833 0.667 CB 1.050 7 residues pruned to eliminate duplicates Z: 9 17.608 2.253 1.120 0.643 0.625 0.250 CB 1.824 12 residues pruned to eliminate duplicates Z: 10 10.497 1.875 0.400 0.799 1.000 0.556 CB 1.026 9 residues pruned to eliminate duplicates Z: 10 17.351 2.070 0.780 0.648 0.889 0.556 O 1.538 10 residues pruned to eliminate duplicates Z: 8 4.536 1.414 0.789 0.409 0.714 0.143 N 1.045 116 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 8 D: 14 E: 7 F: 8 G: 25 H: 12 I: 6 J: 9 K: 11 CC for partial structure against native data = 12.71 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.299, Contrast = 0.489, Connect. = 0.648 for dens.mod. cycle 1 = 0.299, Contrast = 0.565, Connect. = 0.668 for dens.mod. cycle 2 = 0.299, Contrast = 0.598, Connect. = 0.698 for dens.mod. cycle 3 = 0.299, Contrast = 0.596, Connect. = 0.707 for dens.mod. cycle 4 = 0.299, Contrast = 0.595, Connect. = 0.712 for dens.mod. cycle 5 = 0.299, Contrast = 0.596, Connect. = 0.717 for dens.mod. cycle 6 = 0.299, Contrast = 0.596, Connect. = 0.721 for dens.mod. cycle 7 = 0.299, Contrast = 0.597, Connect. = 0.723 for dens.mod. cycle 8 = 0.299, Contrast = 0.598, Connect. = 0.726 for dens.mod. cycle 9 = 0.299, Contrast = 0.598, Connect. = 0.728 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 286 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 8.507 1.925 0.503 0.383 0.833 0.333 N 1.631 B: 13 6.717 1.875 0.127 0.335 0.750 0.167 CB 1.466 C: 12 6.688 1.478 0.743 0.305 0.909 0.273 CB 1.070 D: 6 4.607 1.767 0.637 0.647 0.800 0.400 CB 0.776 E: 10 3.457 1.728 0.035 0.328 0.667 0.222 CB 1.168 10 residues pruned to eliminate duplicates F: 8 8.536 1.996 0.437 0.440 0.857 0.857 N 1.396 G: 7 2.971 1.676 0.146 0.242 0.667 0.333 CB 1.278 H: 8 5.916 1.915 0.267 0.393 0.857 0.571 CB 1.205 I: 7 3.200 1.732 0.059 0.294 0.667 0.500 O 1.345 J: 9 7.504 1.850 0.313 0.563 0.750 0.375 CB 1.370 K: 10 10.915 1.858 0.592 0.862 0.667 0.667 CB 1.355 L: 13 6.513 1.822 0.515 0.263 0.750 0.333 O 1.191 M: 10 8.853 1.723 0.684 0.855 0.778 0.778 CB 0.965 N: 10 3.159 1.529 0.709 0.262 0.556 0.222 CB 0.952 O: 10 12.529 1.839 0.871 0.893 0.778 0.444 CB 1.120 10 residues pruned to eliminate duplicates P: 7 10.363 1.920 0.636 0.772 0.833 0.500 CB 1.271 Q: 6 4.147 1.603 0.475 0.476 0.800 0.400 CB 1.005 R: 11 4.806 1.666 0.386 0.260 0.600 0.200 CB 1.444 S: 8 7.506 1.903 0.390 0.749 0.714 0.714 CB 1.202 T: 8 6.874 1.224 0.570 0.872 1.000 0.714 CA 0.986 U: 6 4.602 1.879 0.560 0.436 0.800 0.400 CB 0.938 V: 8 5.006 1.645 0.332 0.400 0.857 0.286 CB 1.120 W: 6 8.605 1.612 0.932 0.757 0.800 0.800 O 1.228 X: 9 2.037 1.603 0.099 0.261 0.500 0.375 CB 1.075 Y: 8 3.238 1.604 0.210 0.459 0.571 0.286 CB 1.151 Z: 7 3.392 1.695 0.006 0.498 0.667 0.500 CB 1.220 Z: 11 7.058 1.765 0.275 0.498 0.700 0.200 CB 1.419 Z: 10 5.386 1.705 0.715 0.558 0.667 0.556 CB 0.871 Z: 12 7.129 1.691 0.082 0.473 0.909 0.455 N 1.329 10 residues pruned to eliminate duplicates Z: 6 9.608 1.662 0.809 0.676 1.000 0.400 CB 1.215 Z: 8 3.771 1.798 0.163 0.351 0.714 0.286 CB 1.122 8 1.884 1.289 0.117 0.238 0.571 0.286 CB 1.172 ? Z: 7 11.072 2.023 0.575 0.770 0.833 0.500 CB 1.341 Z: 8 12.471 1.920 0.769 0.596 1.000 0.714 CB 1.267 Z: 7 6.835 1.524 0.240 0.658 1.000 0.667 O 1.275 Z: 6 7.854 1.428 0.585 0.837 1.000 0.800 N 1.160 6 residues pruned to eliminate duplicates Z: 8 5.720 1.711 0.340 0.485 0.714 0.571 N 1.341 Z: 6 4.907 1.766 0.235 0.456 0.800 0.600 CB 1.315 Z: 6 4.614 1.493 0.486 0.395 0.800 0.600 N 1.299 Z: 11 6.362 1.640 0.527 0.322 0.800 0.400 N 1.222 Z: 9 2.799 1.524 0.440 0.183 0.500 0.375 O 1.319 Z: 7 3.963 1.384 0.237 0.660 0.833 0.833 CB 0.977 Z: 9 5.025 1.791 0.303 0.251 0.875 0.250 N 1.160 10 residues pruned to eliminate duplicates Z: 10 7.749 1.839 0.373 0.660 0.889 0.556 CB 0.992 8 residues pruned to eliminate duplicates Z: 14 4.276 1.610 0.326 0.334 0.692 0.385 CB 0.963 11 residues pruned to eliminate duplicates Z: 16 5.027 1.511 0.350 0.318 0.667 0.267 CB 1.167 16 residues pruned to eliminate duplicates Z: 7 2.004 1.578 0.282 0.301 0.667 0.500 CB 0.757 Z: 11 4.199 1.698 0.462 0.395 0.500 0.300 CB 1.195 11 residues pruned to eliminate duplicates Z: 10 3.287 1.598 0.265 0.169 0.778 0.444 CB 1.042 Z: 9 4.581 1.342 0.232 0.661 0.875 0.500 CB 0.965 8 residues pruned to eliminate duplicates 6 1.097 1.543 0.166 0.294 0.400 0.400 CB 0.858 ? Z: 7 7.032 2.028 0.752 0.409 0.667 0.333 N 1.333 Z: 6 2.021 1.412 0.366 0.251 0.800 0.600 CB 0.780 Z: 6 2.247 1.574 0.630 0.206 0.400 0.200 CB 1.387 Z: 6 5.383 2.050 0.366 0.323 0.800 0.400 CB 1.305 6 residues pruned to eliminate duplicates 6 0.800 1.635 0.326 0.724 0.800 0.600 CB 0.168 ? Z: 6 5.794 1.817 0.734 0.478 0.600 0.400 CB 1.401 Z: 9 4.693 1.984 0.911 0.243 0.500 0.375 N 1.178 Z: 7 2.740 1.319 0.538 0.335 0.667 0.500 CB 0.991 Z: 6 2.423 1.406 0.543 0.299 0.600 0.400 N 1.042 Z: 7 4.613 1.859 0.252 0.448 0.833 0.500 N 1.024 Z: 10 11.918 1.857 0.392 0.776 0.889 0.556 CB 1.354 10 residues pruned to eliminate duplicates Z: 6 4.193 1.247 0.753 0.665 0.800 0.400 N 0.921 Z: 7 2.898 1.473 0.598 0.223 0.667 0.333 CB 1.043 Z: 8 3.700 1.777 0.226 0.352 0.571 0.571 CB 1.318 7 residues pruned to eliminate duplicates Z: 6 5.414 1.304 0.989 0.636 0.800 0.400 O 1.027 Z: 10 8.205 1.698 0.582 0.427 0.778 0.333 CB 1.413 Z: 6 2.156 1.112 0.319 0.574 0.800 0.800 CB 0.766 Using tripeptides from previous cycle as seeds Z: 7 9.138 1.992 0.698 0.576 0.833 0.500 CB 1.230 7 residues pruned to eliminate duplicates Z: 7 6.640 1.962 0.469 0.628 0.667 0.667 CB 1.250 7 residues pruned to eliminate duplicates Z: 8 8.026 1.994 0.689 0.429 0.714 0.714 CB 1.357 8 residues pruned to eliminate duplicates Z: 9 8.715 1.943 0.532 0.498 0.750 0.750 CB 1.383 9 residues pruned to eliminate duplicates Z: 9 11.533 1.920 0.659 0.556 0.875 0.625 CB 1.385 15 residues pruned to eliminate duplicates Z: 9 4.978 1.582 0.478 0.666 0.875 0.625 CB 0.738 Z: 10 7.500 1.616 0.550 0.670 0.889 0.667 CB 0.960 9 residues pruned to eliminate duplicates Z: 10 5.954 1.625 0.598 0.678 0.889 0.667 CB 0.730 10 residues pruned to eliminate duplicates Z: 7 7.964 1.645 0.223 0.765 1.000 0.833 O 1.277 Z: 7 5.062 1.612 0.069 0.551 1.000 0.500 CB 1.141 7 residues pruned to eliminate duplicates Z: 6 4.145 1.560 0.608 0.610 0.800 0.400 CB 0.832 6 residues pruned to eliminate duplicates Z: 6 5.257 1.501 0.208 0.785 0.800 0.600 CB 1.261 6 residues pruned to eliminate duplicates Z: 8 4.311 1.602 0.602 0.527 0.714 0.429 CB 0.865 8 residues pruned to eliminate duplicates Z: 6 5.151 1.920 1.267 0.112 0.600 0.200 CB 1.442 Z: 8 2.422 1.623 0.778 0.102 0.571 0.143 CB 0.923 8 residues pruned to eliminate duplicates Z: 9 6.251 1.842 0.551 0.272 0.625 0.125 CB 1.604 6 residues pruned to eliminate duplicates Z: 7 4.029 1.569 0.737 0.424 0.500 0.000 CB 1.307 6 residues pruned to eliminate duplicates Z: 7 4.122 1.694 0.683 0.313 0.500 0.333 CB 1.452 7 residues pruned to eliminate duplicates Z: 8 3.372 1.731 0.546 0.071 0.571 0.429 N 1.459 8 residues pruned to eliminate duplicates Z: 11 6.598 1.870 0.484 0.266 0.700 0.300 CB 1.402 Z: 7 3.164 1.900 0.367 0.229 0.500 0.333 CB 1.365 7 residues pruned to eliminate duplicates Z: 9 5.560 1.740 0.698 0.707 0.625 0.375 CB 0.882 10 residues pruned to eliminate duplicates Z: 6 3.028 2.057 0.174 0.641 0.400 0.200 CB 1.228 7 residues pruned to eliminate duplicates Z: 6 4.647 1.580 0.425 0.312 1.000 0.400 CB 1.137 6 residues pruned to eliminate duplicates Z: 11 5.962 1.874 0.186 0.347 0.700 0.200 CB 1.431 24 residues pruned to eliminate duplicates Z: 7 3.285 1.339 0.763 0.239 0.667 0.333 N 1.154 Z: 6 3.577 1.555 0.001 0.516 0.800 0.400 O 1.263 Z: 6 3.390 1.641 -0.233 0.436 1.000 0.400 CB 1.286 Z: 7 6.200 1.994 0.653 0.503 0.667 0.333 CB 1.149 6 residues pruned to eliminate duplicates Z: 9 11.851 1.834 0.849 0.757 0.875 0.625 CB 1.124 8 residues pruned to eliminate duplicates Z: 10 14.199 1.714 0.872 0.657 1.000 0.444 CB 1.275 17 residues pruned to eliminate duplicates Z: 11 11.993 1.672 0.963 0.562 0.900 0.500 CB 1.209 8 residues pruned to eliminate duplicates Z: 7 10.043 1.859 0.694 0.793 1.000 0.667 CB 1.007 7 residues pruned to eliminate duplicates Z: 9 10.294 1.910 0.801 0.698 0.750 0.375 CB 1.177 9 residues pruned to eliminate duplicates Z: 8 8.248 1.917 0.905 0.638 0.571 0.286 CB 1.313 8 residues pruned to eliminate duplicates Z: 8 3.800 1.598 0.191 0.515 0.714 0.143 CB 1.040 Z: 7 8.718 2.075 0.404 0.681 0.667 0.500 CB 1.551 Z: 6 7.355 1.892 0.166 0.812 0.800 0.200 CB 1.421 Z: 9 14.457 2.099 0.358 0.801 0.875 0.375 CB 1.576 10 residues pruned to eliminate duplicates Z: 8 13.287 2.016 0.582 0.821 0.857 0.571 CB 1.391 8 residues pruned to eliminate duplicates Z: 9 12.175 1.970 0.330 0.844 0.875 0.750 CB 1.397 9 residues pruned to eliminate duplicates Z: 14 11.074 1.800 0.495 0.541 0.769 0.385 CB 1.425 9 residues pruned to eliminate duplicates Z: 11 19.987 2.088 1.096 0.741 0.700 0.500 O 1.662 Z: 11 14.358 2.142 0.983 0.636 0.700 0.300 CB 1.344 11 residues pruned to eliminate duplicates Z: 12 9.940 2.041 0.708 0.273 0.727 0.364 CB 1.529 Z: 11 12.436 2.096 0.728 0.671 0.700 0.400 CB 1.324 23 residues pruned to eliminate duplicates Z: 9 10.106 2.172 1.134 0.614 0.500 0.250 N 1.384 9 residues pruned to eliminate duplicates Z: 11 10.762 2.084 0.881 0.367 0.600 0.300 N 1.668 10 residues pruned to eliminate duplicates Z: 10 18.380 1.929 0.997 0.658 0.889 0.333 O 1.546 10 residues pruned to eliminate duplicates Z: 12 16.265 2.043 0.698 0.645 0.818 0.545 CB 1.509 12 residues pruned to eliminate duplicates Z: 10 5.805 2.117 0.616 0.160 0.556 0.444 CB 1.543 10 residues pruned to eliminate duplicates 131 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 8 D: 6 E: 7 F: 6 G: 9 H: 10 I: 10 J: 19 K: 11 L: 6 M: 14 N: 12 CC for partial structure against native data = 14.98 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.299, Contrast = 0.503, Connect. = 0.652 for dens.mod. cycle 1 = 0.299, Contrast = 0.584, Connect. = 0.670 for dens.mod. cycle 2 = 0.299, Contrast = 0.619, Connect. = 0.699 for dens.mod. cycle 3 = 0.299, Contrast = 0.613, Connect. = 0.706 for dens.mod. cycle 4 = 0.299, Contrast = 0.609, Connect. = 0.712 for dens.mod. cycle 5 = 0.299, Contrast = 0.606, Connect. = 0.715 for dens.mod. cycle 6 = 0.299, Contrast = 0.603, Connect. = 0.719 for dens.mod. cycle 7 = 0.299, Contrast = 0.601, Connect. = 0.721 for dens.mod. cycle 8 = 0.299, Contrast = 0.599, Connect. = 0.723 for dens.mod. cycle 9 = 0.299, Contrast = 0.598, Connect. = 0.724 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1040 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 279 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 9.967 2.084 0.498 0.653 1.000 0.600 CB 1.239 B: 7 4.268 1.872 0.061 0.606 0.833 0.500 CB 0.952 C: 9 5.829 1.792 0.274 0.463 0.750 0.625 O 1.250 D: 6 2.577 1.677 0.169 0.613 0.600 0.400 CB 0.881 E: 6 4.751 1.570 0.484 0.574 0.800 0.800 O 1.061 F: 6 3.155 1.750 0.104 0.376 0.600 0.400 CB 1.390 G: 9 10.493 1.934 0.432 0.831 0.750 0.625 CB 1.342 H: 6 4.862 2.047 0.194 0.481 0.600 0.400 N 1.511 6 residues pruned to eliminate duplicates I: 9 14.940 1.882 0.459 0.876 1.000 0.500 CB 1.397 8 residues pruned to eliminate duplicates J: 7 6.708 1.839 0.172 0.761 1.000 0.833 CB 1.008 K: 6 5.494 1.482 0.986 0.393 0.800 0.600 CB 1.170 L: 6 2.455 1.721 -0.063 0.414 1.000 0.600 CB 0.745 M: 9 4.096 1.709 0.175 0.145 0.875 0.375 O 1.279 N: 7 3.460 1.589 0.427 0.600 0.667 0.333 CB 0.850 O: 10 7.163 1.707 0.528 0.266 0.889 0.444 N 1.344 P: 8 5.444 1.786 0.419 0.549 0.857 0.429 CB 0.903 7 residues pruned to eliminate duplicates Q: 9 6.402 1.767 0.650 0.678 0.750 0.375 CB 0.878 7 residues pruned to eliminate duplicates R: 8 3.116 1.576 0.184 0.401 0.714 0.429 CB 0.981 S: 10 5.069 1.942 0.478 0.219 0.667 0.444 CB 1.227 T: 7 4.349 1.499 0.280 0.596 0.833 0.833 CB 1.013 U: 9 5.848 1.634 0.415 0.365 0.875 0.500 N 1.182 V: 7 8.291 1.883 0.441 0.566 0.833 0.500 CB 1.405 W: 7 3.017 2.002 0.314 0.219 0.500 0.333 CB 1.302 X: 7 6.714 1.973 0.585 0.372 0.667 0.500 CB 1.509 Y: 8 8.820 1.883 0.347 0.860 0.857 0.429 CB 1.128 9 residues pruned to eliminate duplicates Z: 6 2.587 1.366 0.374 0.201 0.800 0.400 CB 1.099 Z: 7 5.014 1.916 0.324 0.458 0.833 0.333 CB 1.011 7 residues pruned to eliminate duplicates Z: 7 7.604 2.051 0.423 0.400 0.833 0.167 N 1.418 Z: 8 6.835 1.723 0.617 0.293 0.857 0.429 N 1.364 Z: 8 2.947 1.969 0.848 0.210 0.571 0.286 CB 0.754 Z: 8 2.856 1.566 0.548 0.212 0.571 0.286 N 1.095 Z: 6 2.854 1.569 -0.031 0.482 1.000 0.600 CB 0.854 Z: 13 3.015 1.573 -0.094 0.226 0.667 0.250 CB 1.262 5 residues pruned to eliminate duplicates Z: 9 4.932 1.825 0.238 0.334 0.750 0.250 CB 1.234 Z: 6 3.443 1.574 0.129 0.500 0.800 0.800 CB 1.083 Z: 6 2.665 1.499 0.721 0.281 0.600 0.200 N 0.985 Z: 7 2.504 1.530 0.356 0.248 0.667 0.333 CB 0.988 Z: 7 3.250 1.388 0.785 0.301 0.667 0.333 N 1.004 Z: 9 4.268 1.531 0.370 0.391 0.625 0.500 CB 1.293 Z: 6 2.567 1.889 -0.159 0.411 0.800 0.800 CB 0.992 Z: 6 5.564 1.841 0.149 0.451 0.800 0.600 O 1.547 Z: 8 2.356 1.460 0.323 0.218 0.714 0.286 N 0.899 Z: 8 6.883 1.468 0.524 0.347 1.000 0.429 O 1.372 8 residues pruned to eliminate duplicates 7 1.049 1.426 -0.019 0.085 0.500 0.333 O 1.047 ? Z: 9 9.596 1.817 0.428 0.763 0.875 0.500 CB 1.184 Z: 7 3.841 1.898 0.030 0.298 0.833 0.500 CB 1.205 Z: 7 3.010 1.884 -0.072 0.205 0.667 0.500 CB 1.496 6 residues pruned to eliminate duplicates Z: 7 3.058 1.795 0.473 0.083 0.500 0.167 N 1.618 7 residues pruned to eliminate duplicates Z: 8 2.411 1.486 0.058 0.290 0.714 0.429 CB 1.028 Z: 7 2.265 1.332 0.274 0.255 0.833 0.667 O 0.865 Z: 6 3.356 1.272 0.081 0.747 1.000 0.600 CB 0.875 Z: 7 5.521 1.745 -0.182 0.619 1.000 0.667 CB 1.412 Z: 6 7.038 1.381 0.676 0.695 1.000 0.600 CB 1.138 6 1.883 1.349 0.407 0.299 0.600 0.400 CB 0.926 ? Z: 8 3.055 1.631 0.433 0.286 0.571 0.571 CB 1.099 Z: 6 3.112 1.829 -0.035 0.391 0.800 0.400 CB 1.106 5 residues pruned to eliminate duplicates Z: 6 2.869 1.500 0.643 0.393 0.600 0.400 CB 0.971 Z: 6 2.044 1.605 0.593 0.437 0.600 0.600 CB 0.636 Z: 9 5.656 1.888 0.165 0.651 0.750 0.750 CB 1.053 8 residues pruned to eliminate duplicates Z: 7 2.581 1.481 -0.109 0.342 0.833 0.333 CB 1.138 Z: 14 9.906 1.746 0.561 0.619 0.846 0.538 CB 1.065 Z: 8 12.361 1.865 0.534 0.781 1.000 0.714 CB 1.274 10 residues pruned to eliminate duplicates Z: 6 5.371 1.038 1.237 0.782 1.000 0.800 N 0.807 Z: 6 4.619 1.496 0.219 0.655 0.800 0.400 O 1.225 6 1.956 1.466 0.087 0.173 0.600 0.400 N 1.359 ? Z: 7 2.524 1.317 0.589 0.243 0.667 0.667 CB 0.994 Using tripeptides from previous cycle as seeds Z: 7 3.740 1.572 0.370 0.305 0.833 0.000 O 1.056 Z: 7 8.671 1.439 0.588 0.845 1.000 0.833 CB 1.152 Z: 7 5.352 1.561 0.454 0.635 0.833 0.167 CB 1.019 Z: 7 4.582 1.617 0.443 0.482 0.833 0.000 CB 0.980 7 residues pruned to eliminate duplicates Z: 6 2.490 1.624 -0.044 0.362 1.000 0.800 CB 0.832 6 residues pruned to eliminate duplicates Z: 6 12.639 2.066 0.796 0.635 1.000 0.600 CB 1.342 12 residues pruned to eliminate duplicates Z: 6 5.070 1.415 1.243 0.346 0.800 0.400 CB 1.055 6 residues pruned to eliminate duplicates Z: 7 7.821 1.965 0.781 0.347 0.833 0.333 CB 1.292 7 residues pruned to eliminate duplicates Z: 9 10.368 1.834 0.668 0.566 0.875 0.750 CB 1.284 9 residues pruned to eliminate duplicates Z: 7 7.511 1.843 0.264 0.547 1.000 0.500 CB 1.258 7 residues pruned to eliminate duplicates Z: 9 3.329 1.555 0.266 0.583 0.750 0.375 O 0.736 Z: 7 3.948 1.700 0.221 0.613 0.833 0.833 CB 0.837 6 residues pruned to eliminate duplicates Z: 7 8.032 1.678 0.974 0.677 0.833 0.667 CB 1.009 8 residues pruned to eliminate duplicates Z: 7 8.611 1.725 0.556 0.795 0.833 0.333 N 1.214 8 residues pruned to eliminate duplicates Z: 10 7.701 1.431 0.415 0.803 0.889 0.778 CB 1.094 10 residues pruned to eliminate duplicates Z: 13 4.106 1.699 0.290 0.044 0.667 0.167 CB 1.492 Z: 6 2.928 1.692 0.465 0.100 0.600 0.200 N 1.467 13 residues pruned to eliminate duplicates Z: 6 3.024 1.863 1.017 0.145 0.600 0.200 CB 0.930 Z: 6 7.163 1.596 0.977 0.709 0.800 0.400 CB 1.050 Z: 7 6.035 1.915 0.515 0.291 0.833 0.500 O 1.289 Z: 6 2.532 1.906 0.223 0.101 0.600 0.200 CB 1.349 9 residues pruned to eliminate duplicates Z: 6 5.672 1.838 0.292 0.733 0.800 0.000 CB 1.083 7 residues pruned to eliminate duplicates Z: 6 5.815 1.797 0.174 0.675 0.800 0.000 CB 1.311 6 residues pruned to eliminate duplicates Z: 13 4.954 1.718 0.223 0.339 0.667 0.167 CB 1.216 32 residues pruned to eliminate duplicates Z: 11 10.355 1.775 0.764 0.705 0.800 0.400 CB 1.085 Z: 6 8.216 1.771 0.777 0.624 1.000 0.200 CB 1.038 7 residues pruned to eliminate duplicates Z: 9 10.344 1.793 0.522 0.695 0.875 0.250 CB 1.282 9 residues pruned to eliminate duplicates Z: 8 10.469 1.968 0.461 0.638 0.857 0.143 CB 1.411 8 residues pruned to eliminate duplicates Z: 9 11.160 1.913 0.854 0.586 0.750 0.375 CB 1.367 9 residues pruned to eliminate duplicates Z: 9 13.132 1.930 0.728 0.589 0.875 0.375 CB 1.461 9 residues pruned to eliminate duplicates Z: 6 3.659 1.888 0.054 0.396 0.800 0.400 CB 1.147 Z: 11 11.163 1.868 0.292 0.885 0.800 0.500 CB 1.321 9 residues pruned to eliminate duplicates Z: 10 12.259 1.889 0.282 0.889 0.889 0.667 CB 1.367 10 residues pruned to eliminate duplicates Z: 8 11.918 2.085 0.419 0.639 0.857 0.571 CB 1.560 10 residues pruned to eliminate duplicates Z: 9 17.419 1.996 0.455 0.887 0.875 0.750 CB 1.747 10 residues pruned to eliminate duplicates Z: 10 9.242 1.902 0.262 0.708 0.778 0.333 CB 1.366 10 residues pruned to eliminate duplicates Z: 13 11.648 1.808 0.402 0.571 0.833 0.417 CB 1.485 13 residues pruned to eliminate duplicates Z: 10 12.693 1.941 0.596 0.685 0.778 0.444 CB 1.482 10 residues pruned to eliminate duplicates Z: 15 10.939 1.739 0.524 0.512 0.857 0.357 CB 1.272 9 residues pruned to eliminate duplicates Z: 12 9.730 1.797 0.385 0.662 0.727 0.455 CB 1.395 12 residues pruned to eliminate duplicates Z: 8 12.184 2.149 0.616 0.671 0.714 0.286 CB 1.586 Z: 7 18.453 2.395 0.758 0.710 0.833 0.500 CB 1.775 8 residues pruned to eliminate duplicates Z: 7 18.637 2.370 0.894 0.623 0.833 0.500 CB 1.810 7 residues pruned to eliminate duplicates Z: 11 14.871 2.038 0.692 0.744 0.900 0.500 CB 1.218 6 residues pruned to eliminate duplicates Z: 11 10.712 2.237 0.652 0.583 0.700 0.500 CB 1.209 11 residues pruned to eliminate duplicates Z: 14 11.435 1.911 0.544 0.491 0.692 0.308 N 1.566 19 residues pruned to eliminate duplicates Z: 10 7.021 1.997 0.492 0.654 0.778 0.667 CB 0.875 10 residues pruned to eliminate duplicates Z: 15 4.852 1.845 0.573 0.316 0.500 0.071 CB 1.095 15 residues pruned to eliminate duplicates Z: 10 3.610 2.087 0.945 0.129 0.556 0.111 CB 0.849 121 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 7 D: 7 E: 7 F: 8 G: 8 H: 10 I: 18 J: 10 K: 15 L: 16 CC for partial structure against native data = 10.28 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.299, Contrast = 0.492, Connect. = 0.642 for dens.mod. cycle 1 = 0.299, Contrast = 0.586, Connect. = 0.663 for dens.mod. cycle 2 = 0.299, Contrast = 0.610, Connect. = 0.694 for dens.mod. cycle 3 = 0.299, Contrast = 0.604, Connect. = 0.704 for dens.mod. cycle 4 = 0.299, Contrast = 0.602, Connect. = 0.709 for dens.mod. cycle 5 = 0.299, Contrast = 0.600, Connect. = 0.714 for dens.mod. cycle 6 = 0.299, Contrast = 0.597, Connect. = 0.717 for dens.mod. cycle 7 = 0.299, Contrast = 0.596, Connect. = 0.720 for dens.mod. cycle 8 = 0.299, Contrast = 0.594, Connect. = 0.721 for dens.mod. cycle 9 = 0.299, Contrast = 0.592, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1080 peaks > 0.5 sigma used to seed fragment search Space for about 783 unique residues taking solvent into account 305 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 7.079 1.979 0.489 0.347 0.562 0.312 CB 1.260 B: 10 4.784 1.832 0.073 0.265 0.667 0.444 CB 1.591 C: 7 3.777 1.899 0.137 0.379 0.667 0.500 CB 1.219 D: 7 2.622 1.725 -0.080 0.227 0.833 0.500 CB 1.113 E: 7 4.570 1.798 0.274 0.336 0.833 0.500 CB 1.169 F: 6 2.880 1.873 0.371 0.295 0.600 0.400 CB 1.052 G: 6 4.597 2.143 0.117 0.481 0.600 0.400 CB 1.459 H: 8 7.611 1.699 1.213 0.351 0.714 0.286 CB 1.258 I: 8 6.769 1.596 0.663 0.775 0.857 0.857 CB 0.882 J: 14 7.318 1.531 0.203 0.707 0.769 0.769 CB 1.186 K: 7 8.267 1.944 0.551 0.504 0.833 0.500 CB 1.338 6 residues pruned to eliminate duplicates L: 7 6.649 1.541 0.371 0.735 1.000 0.833 CB 1.040 M: 8 2.709 1.836 0.305 0.218 0.571 0.143 CB 1.041 N: 7 7.430 1.715 0.362 0.379 1.000 0.500 N 1.477 O: 10 13.912 1.544 1.104 0.833 1.000 0.556 CB 1.071 P: 10 12.831 1.770 0.825 0.796 1.000 0.778 CB 1.022 Q: 6 2.749 1.229 0.048 0.713 0.800 0.800 O 0.983 R: 7 7.217 1.658 0.598 0.733 0.833 0.667 CB 1.082 S: 8 9.552 1.601 0.383 0.743 1.000 0.571 CB 1.312 6 residues pruned to eliminate duplicates T: 6 6.252 1.787 0.733 0.526 0.600 0.600 CB 1.466 U: 10 6.016 1.462 0.569 0.560 0.889 0.556 CB 0.927 V: 7 3.567 1.403 0.779 0.434 0.667 0.667 N 0.937 W: 8 5.392 1.807 0.765 0.379 0.571 0.286 N 1.272 X: 9 5.168 1.786 0.194 0.437 0.625 0.375 CB 1.463 Y: 7 2.183 1.668 0.318 0.083 0.833 0.500 CB 0.834 Z: 8 4.332 1.387 0.602 0.505 0.714 0.429 N 1.026 Z: 8 5.552 1.558 0.791 0.300 0.714 0.286 O 1.317 Z: 14 3.900 1.736 -0.026 0.362 0.615 0.308 CB 1.206 Z: 8 3.080 1.720 0.538 0.531 0.429 0.429 CB 0.996 Z: 7 3.244 1.608 0.174 0.466 0.833 0.667 CB 0.871 Z: 7 7.972 2.044 0.296 0.507 0.833 0.333 N 1.464 Z: 8 5.012 1.705 0.469 0.368 0.714 0.286 CB 1.220 Z: 12 8.287 1.800 0.148 0.520 0.818 0.545 CB 1.450 13 residues pruned to eliminate duplicates Z: 6 4.008 1.970 0.056 0.499 1.000 0.600 CB 0.863 Z: 9 8.633 1.756 0.442 0.303 1.000 0.625 CB 1.501 Z: 11 3.464 1.576 0.366 0.259 0.600 0.500 CB 1.118 Z: 8 3.496 1.539 0.398 0.309 0.857 0.429 CB 0.886 Z: 7 7.404 1.779 0.847 0.301 0.833 0.500 CB 1.378 6 1.972 1.562 0.615 0.153 0.400 0.200 N 1.338 ? Z: 7 3.379 1.550 0.356 0.343 0.833 0.667 CB 0.934 Z: 6 6.749 1.751 0.552 0.458 0.800 0.800 CB 1.449 Z: 10 3.443 1.557 0.482 0.178 0.667 0.222 CB 1.100 Z: 9 2.043 1.739 0.070 0.238 0.375 0.250 O 1.403 Z: 7 2.555 1.325 0.118 0.588 0.667 0.500 CB 0.971 Z: 9 5.591 1.707 0.038 0.252 1.000 0.625 CB 1.484 9 residues pruned to eliminate duplicates Z: 7 4.187 1.190 0.802 0.468 0.833 0.333 O 0.988 Z: 7 2.742 1.668 0.230 0.305 0.500 0.167 CB 1.356 Z: 6 4.780 1.668 0.516 0.320 0.800 0.600 CB 1.290 Z: 8 3.134 1.539 0.663 0.351 0.571 0.286 CB 0.952 Z: 6 10.552 1.720 0.708 0.697 1.000 0.400 N 1.342 6 residues pruned to eliminate duplicates Z: 9 2.054 1.418 0.019 0.301 0.500 0.250 N 1.255 Z: 10 6.409 1.778 0.232 0.702 0.889 0.556 CB 0.913 10 residues pruned to eliminate duplicates Z: 6 6.209 1.553 0.823 0.663 0.800 0.400 CB 1.053 Z: 10 4.484 1.655 0.095 0.466 0.667 0.556 CB 1.280 6 residues pruned to eliminate duplicates Z: 6 2.079 1.282 -0.047 0.322 0.800 0.400 C 1.157 Z: 12 5.734 1.544 0.239 0.402 0.909 0.545 CB 1.102 10 residues pruned to eliminate duplicates Z: 6 2.623 1.072 0.406 0.845 0.800 0.800 N 0.724 Z: 9 2.995 1.360 0.297 0.344 0.750 0.375 CB 0.948 Z: 9 6.495 1.487 0.439 0.624 0.750 0.500 CB 1.274 10 residues pruned to eliminate duplicates Z: 9 3.064 1.834 0.549 0.184 0.500 0.375 CB 1.115 6 1.723 1.931 0.112 0.100 0.400 0.400 CB 1.495 ? Z: 6 4.145 1.492 0.334 0.423 1.000 0.800 CB 1.009 Z: 6 3.726 1.562 0.457 0.584 0.800 0.600 CB 0.845 Z: 7 2.657 1.489 0.533 0.318 0.500 0.500 CB 1.162 Z: 7 2.878 1.310 0.382 0.418 0.833 0.500 O 0.848 Z: 8 3.238 1.371 0.595 0.553 0.571 0.429 N 0.930 Z: 6 2.527 1.635 0.752 0.229 0.400 0.000 CA 1.352 Z: 6 4.092 1.235 0.595 0.775 1.000 0.800 N 0.729 Z: 11 3.152 1.795 0.247 0.294 0.600 0.400 CB 0.935 Z: 6 2.848 1.405 0.238 0.262 0.800 0.400 CB 1.202 Z: 6 3.612 1.764 0.886 0.262 0.800 0.600 CB 0.796 Z: 8 3.072 1.455 0.357 0.160 0.857 0.143 CB 1.040 Z: 8 4.692 1.374 0.494 0.463 0.714 0.286 CB 1.257 9 residues pruned to eliminate duplicates Z: 7 3.202 1.327 0.587 0.512 0.667 0.500 N 0.920 Using tripeptides from previous cycle as seeds 6 1.605 1.379 0.095 0.169 0.800 0.200 CB 0.888 ? Z: 6 2.009 1.561 0.043 0.356 0.600 0.000 CB 1.075 Z: 7 3.809 1.521 0.444 0.389 0.833 0.667 O 0.955 Z: 6 3.579 1.390 0.498 0.457 1.000 1.000 O 0.803 6 residues pruned to eliminate duplicates Z: 8 9.890 1.476 0.613 0.766 1.000 0.714 CB 1.241 Z: 9 7.380 1.407 0.669 0.800 0.875 0.750 CB 0.977 Z: 8 8.335 1.435 0.835 0.747 0.857 0.714 CB 1.119 18 residues pruned to eliminate duplicates Z: 7 4.187 1.476 0.526 0.610 0.667 0.500 CB 1.025 7 residues pruned to eliminate duplicates Z: 7 4.185 1.630 0.417 0.351 0.833 0.333 N 1.043 Z: 7 4.402 1.408 0.693 0.380 1.000 0.667 CB 0.857 Z: 10 8.111 1.660 0.678 0.790 0.667 0.556 CB 1.128 10 residues pruned to eliminate duplicates Z: 10 7.148 1.844 0.451 0.669 0.556 0.444 CB 1.372 10 residues pruned to eliminate duplicates Z: 9 4.900 1.848 0.208 0.403 0.750 0.625 CB 1.146 9 residues pruned to eliminate duplicates Z: 13 9.303 1.837 0.363 0.528 0.750 0.167 CB 1.391 12 residues pruned to eliminate duplicates Z: 11 12.648 1.636 0.529 0.763 1.000 0.800 CB 1.266 11 residues pruned to eliminate duplicates Z: 11 10.089 1.678 0.655 0.584 0.800 0.400 O 1.325 11 residues pruned to eliminate duplicates 7 1.805 1.968 0.421 0.083 0.333 0.167 CB 1.356 ? Z: 6 3.935 1.874 0.738 0.241 0.600 0.000 CB 1.216 Z: 6 3.546 1.751 0.746 0.456 0.800 0.200 CB 0.678 Z: 7 3.117 1.830 0.214 0.421 0.500 0.333 CB 1.244 Z: 8 2.094 1.779 -0.012 0.207 0.571 0.571 CB 1.114 6 residues pruned to eliminate duplicates Z: 8 5.389 1.546 0.335 0.571 0.857 0.286 CB 1.075 Z: 6 4.943 1.706 0.392 0.668 0.800 0.200 CB 0.997 6 residues pruned to eliminate duplicates Z: 6 4.293 1.572 0.451 0.488 0.800 0.000 CB 1.065 6 residues pruned to eliminate duplicates 7 1.900 1.194 0.187 0.395 0.667 0.167 CB 0.918 ? Z: 10 11.259 1.663 0.718 0.756 0.889 0.222 CB 1.177 10 residues pruned to eliminate duplicates Z: 11 5.799 1.663 0.439 0.387 0.700 0.400 CB 1.234 18 residues pruned to eliminate duplicates Z: 8 9.575 1.745 0.647 0.796 0.857 0.571 CB 1.134 8 residues pruned to eliminate duplicates Z: 11 4.834 1.691 0.555 0.467 0.700 0.500 CB 0.859 Z: 8 5.752 1.590 0.500 0.713 1.000 0.714 CB 0.751 Z: 10 5.633 1.444 0.501 0.776 0.889 0.889 CB 0.764 10 residues pruned to eliminate duplicates Z: 6 4.781 2.029 0.127 0.568 0.800 0.000 N 1.094 Z: 8 12.036 1.801 0.488 0.791 0.857 0.571 O 1.534 12 residues pruned to eliminate duplicates Z: 7 7.995 1.887 0.068 0.804 0.833 0.500 O 1.490 7 residues pruned to eliminate duplicates Z: 14 6.940 1.778 0.427 0.396 0.846 0.538 CB 1.001 8 residues pruned to eliminate duplicates Z: 9 9.897 1.774 0.355 0.697 0.875 0.250 CB 1.390 9 residues pruned to eliminate duplicates Z: 9 4.618 1.638 0.341 0.327 0.750 0.375 CB 1.199 9 residues pruned to eliminate duplicates Z: 12 7.514 1.529 0.422 0.520 0.818 0.545 O 1.248 12 residues pruned to eliminate duplicates Z: 8 9.067 1.754 0.771 0.431 0.857 0.286 CB 1.383 8 residues pruned to eliminate duplicates Z: 7 4.165 1.490 0.150 0.444 0.833 0.000 N 1.261 Z: 8 15.546 1.967 1.103 0.548 0.857 0.429 CB 1.582 Z: 6 12.859 2.139 0.521 0.643 1.000 0.800 O 1.546 6 residues pruned to eliminate duplicates Z: 8 11.599 2.011 0.654 0.660 0.714 0.286 CB 1.591 24 residues pruned to eliminate duplicates Z: 11 11.922 1.838 0.747 0.743 0.800 0.300 CB 1.181 8 residues pruned to eliminate duplicates Z: 12 10.534 1.702 0.912 0.634 0.727 0.545 O 1.183 13 residues pruned to eliminate duplicates Z: 11 11.206 1.853 0.516 0.634 0.800 0.400 CB 1.391 11 residues pruned to eliminate duplicates Z: 10 7.742 1.815 0.676 0.671 0.667 0.222 N 1.087 10 residues pruned to eliminate duplicates Z: 8 9.313 1.937 0.670 0.504 0.714 0.571 CB 1.517 8 residues pruned to eliminate duplicates Z: 10 3.919 1.862 0.565 0.147 0.556 0.111 N 1.247 Z: 14 9.898 1.752 0.594 0.553 0.769 0.538 CB 1.213 13 residues pruned to eliminate duplicates 100 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 6 E: 7 F: 7 G: 15 H: 8 I: 11 J: 14 K: 12 CC for partial structure against native data = 9.82 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 1 used as input for final density modification = 0.299, Contrast = 0.497, Connect. = 0.649 for dens.mod. cycle 1 = 0.299, Contrast = 0.586, Connect. = 0.669 for dens.mod. cycle 2 = 0.299, Contrast = 0.609, Connect. = 0.697 for dens.mod. cycle 3 = 0.299, Contrast = 0.601, Connect. = 0.705 for dens.mod. cycle 4 = 0.299, Contrast = 0.598, Connect. = 0.710 for dens.mod. cycle 5 TimeTaking 122.97