++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:57:55 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: ./2a9v-2.2-parrot-noncs/2a9v-2.2-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2a9v-2.2-parrot-noncs/2a9v-2.2-parrot-noncs.ins Phases from ./2a9v-2.2-parrot-noncs/2a9v-2.2-parrot-noncs.phi Native data from ./2a9v-2.2-parrot-noncs/2a9v-2.2-parrot-noncs.hkl Listing output to ./2a9v-2.2-parrot-noncs/2a9v-2.2-parrot-noncs.lst Phases output to ./2a9v-2.2-parrot-noncs/2a9v-2.2-parrot-noncs.phs Poly-Ala trace output to ./2a9v-2.2-parrot-noncs/2a9v-2.2-parrot-noncs.pdb Summary of parameters to be employed: -a 30 global autotracing cycles, stop 3 cycles after CC>30 -b 5.0 extra B for revised heavy atom sites -c 0.400 fraction of pixels in crossover region -d 0.000 high resolution limit to be applied to input data -D unset do not fuse disulfides for NCS -e unset fill in missing data up to maximum resolution + 0.2 Ang. -f unset read intensity not F from native .hkl file -F 0.800 fractional weight for phases from previous global cycle -g 1.100 solvent gamma flipping factor -G 0.700 FOM threshold for initial tripeptides and chain building -i unset no structure inversion -k 4.5 minimum height/sigma for revised heavy atom sites -l 2 space for 2000000 reflections -L 6 minimum number of residues/chain (if more than 3 chains) -m 10 cycles of density modification -p unset no phosphate search -q unset no alpha-helix search -r 3.00 map resolution (multiplies maximum indices) -s 0.450 solvent fraction -S 2.42 radius of sphere of influence -t 10.00 time for initial searches (-t6 or more if difficult) -u 500 MB allocatable memory for fragment optimization -v unset density sharpening factor dependent on resolution -w 0.200 weight for experimental phases after cycle 1 -x unset no phase and trace diagnostics -z unset do not optimize heavy atoms Space group: P 21 21 2 Allowed origin shift code: 4 33710 Reflections read from file ./2a9v-2.2-parrot-noncs/2a9v-2.2-parrot-noncs.phi 33710 Reflections read from file ./2a9v-2.2-parrot-noncs/2a9v-2.2-parrot-noncs.hkl 33710 Unique data, highest resolution = 2.200 Angstroms Anisotropic scaling: intensities multiplied by 0.000013h^2 +0.000013k^2 -0.000028l^2 +0.000000kl +0.000000hl +0.000000hk 782 Reflections with d > 2.400 and 0 in range 2.400 > d > 2.200 added Density sharpening factor set to 0.45 Fourier grid = 512 x 64 x 46 0.000 <= z <= 0.500 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.754 = 0.221, Contrast = 0.080, Connect. = 0.559 for dens.mod. cycle 1 = 0.228, Contrast = 0.208, Connect. = 0.588 for dens.mod. cycle 2 = 0.243, Contrast = 0.306, Connect. = 0.651 for dens.mod. cycle 3 = 0.255, Contrast = 0.364, Connect. = 0.676 for dens.mod. cycle 4 = 0.267, Contrast = 0.399, Connect. = 0.686 for dens.mod. cycle 5 = 0.273, Contrast = 0.426, Connect. = 0.695 for dens.mod. cycle 6 = 0.281, Contrast = 0.446, Connect. = 0.702 for dens.mod. cycle 7 = 0.286, Contrast = 0.458, Connect. = 0.703 for dens.mod. cycle 8 = 0.290, Contrast = 0.470, Connect. = 0.707 for dens.mod. cycle 9 = 0.293, Contrast = 0.479, Connect. = 0.709 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3334 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 687 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 2.549 1.519 0.411 0.480 1.000 0.400 CB 0.543 B: 7 3.468 1.474 0.103 0.841 1.000 0.833 CB 0.649 C: 12 8.459 1.482 0.398 0.826 1.000 0.909 CB 0.928 D: 7 4.009 1.270 0.413 0.596 0.833 0.667 CB 0.999 E: 6 2.211 1.407 0.648 0.347 0.600 0.400 N 0.839 F: 6 3.031 1.305 1.000 0.848 1.000 0.800 CB 0.385 7 1.161 1.113 0.385 0.400 0.667 0.500 CB 0.513 ? G: 6 2.519 1.213 0.252 0.644 0.800 0.600 CB 0.811 H: 12 8.008 1.365 0.914 0.807 0.909 0.636 CB 0.777 6 1.386 1.345 0.036 0.300 0.800 0.400 CB 0.695 ? I: 14 6.687 1.394 0.481 0.785 0.923 0.692 CB 0.757 12 residues pruned to eliminate duplicates J: 6 5.526 1.365 0.514 0.816 0.800 0.800 CA 1.137 6 residues pruned to eliminate duplicates K: 6 5.410 1.582 0.511 0.738 0.800 0.600 CB 1.022 7 residues pruned to eliminate duplicates L: 8 4.659 1.552 0.504 0.316 0.714 0.143 CB 1.294 M: 9 2.614 1.253 0.200 0.254 0.875 0.250 CB 0.932 N: 7 3.584 1.410 0.552 0.346 0.667 0.333 C 1.185 O: 8 2.762 1.456 0.489 0.131 0.714 0.143 N 1.069 P: 6 2.795 1.343 0.156 0.587 1.000 0.400 CB 0.740 Q: 7 2.629 1.339 0.528 0.299 0.667 0.500 C 0.986 R: 8 3.892 1.374 0.738 0.245 0.714 0.429 N 1.157 7 1.830 1.321 0.192 0.401 0.667 0.333 CB 0.790 ? S: 7 5.094 1.212 0.723 0.774 1.000 0.667 CB 0.782 T: 10 4.679 1.394 0.532 0.439 0.778 0.333 N 1.000 U: 6 2.051 1.121 0.540 0.459 0.800 0.600 O 0.693 V: 8 4.267 1.256 0.440 0.611 1.000 0.714 N 0.803 W: 7 4.106 1.371 0.534 0.354 0.833 0.333 CA 1.121 X: 11 8.592 1.495 0.180 0.893 1.000 0.900 CB 1.106 11 residues pruned to eliminate duplicates Y: 6 3.762 1.351 0.432 0.476 0.800 0.400 CB 1.114 Z: 6 3.540 1.595 0.135 0.318 1.000 0.400 CB 1.070 Z: 8 2.421 1.408 0.520 0.258 0.857 0.571 CB 0.658 Z: 6 2.460 1.453 0.422 0.278 0.600 0.400 CB 1.141 Z: 6 3.007 1.442 0.188 0.449 1.000 0.400 CB 0.827 Z: 7 3.491 1.273 0.295 0.624 1.000 0.667 CB 0.769 Z: 7 3.882 1.414 0.618 0.408 0.667 0.333 C 1.145 6 1.226 1.132 0.477 0.425 0.600 0.400 N 0.591 ? Z: 7 2.071 1.333 0.448 0.242 0.667 0.333 CB 0.885 6 0.881 1.320 0.544 0.478 0.400 0.400 CB 0.494 ? Z: 8 2.621 1.219 0.256 0.408 0.714 0.429 N 0.997 Z: 10 2.226 1.451 0.324 0.215 0.556 0.556 N 0.973 8 1.814 1.258 0.372 0.252 0.714 0.429 CB 0.740 ? Z: 6 3.793 1.427 0.034 0.752 1.000 0.600 CB 0.918 Z: 7 2.839 1.326 1.105 0.252 0.500 0.333 CB 1.105 Z: 6 3.941 1.591 0.084 0.505 1.000 0.600 O 1.017 Z: 15 4.359 1.281 0.544 0.350 0.714 0.357 N 0.970 Z: 9 6.245 1.221 0.657 0.913 1.000 0.875 CB 0.772 6 residues pruned to eliminate duplicates Z: 6 4.942 1.350 0.534 0.436 1.000 0.800 N 1.140 Z: 7 3.438 1.387 0.867 0.461 0.667 0.333 CB 0.846 Z: 9 3.847 1.268 0.451 0.442 1.000 0.500 CB 0.785 Z: 6 3.158 1.246 0.823 0.392 0.600 0.400 C 1.163 6 1.459 1.332 0.285 0.100 0.600 0.200 CB 1.059 ? Z: 6 4.200 1.514 0.423 0.694 0.800 0.400 CB 0.913 Z: 8 3.987 1.486 0.159 0.401 1.000 0.429 CB 0.971 8 residues pruned to eliminate duplicates Z: 7 4.356 1.247 0.857 0.508 0.833 0.667 CB 0.915 6 1.205 1.109 0.853 0.437 0.600 0.600 N 0.466 ? Z: 7 3.769 1.371 0.493 0.485 0.833 0.333 CA 0.915 Z: 11 2.909 1.337 0.415 0.337 0.700 0.300 CB 0.830 Z: 9 2.564 1.197 0.795 0.236 0.750 0.500 CB 0.764 Z: 7 4.050 1.229 0.378 0.668 0.833 0.667 O 1.003 Z: 6 2.804 1.308 0.657 0.325 0.800 0.600 CA 0.876 Z: 8 3.122 1.263 0.387 0.441 1.000 0.571 CB 0.716 Z: 9 2.220 1.343 0.475 0.190 0.625 0.500 CB 0.918 Z: 8 2.351 1.456 0.649 0.183 0.429 0.429 CA 1.265 Z: 6 3.637 1.428 0.598 0.474 0.800 0.600 C 0.915 Z: 8 4.599 1.264 1.177 0.831 0.857 0.429 CB 0.554 6 residues pruned to eliminate duplicates Z: 12 9.207 1.465 0.540 0.869 1.000 0.909 CB 0.899 13 residues pruned to eliminate duplicates Z: 11 2.777 1.171 0.476 0.440 0.800 0.400 CB 0.676 Z: 8 2.181 1.153 0.307 0.201 1.000 0.714 CB 0.781 171 residues left after pruning, divided into chains as follows: A: 7 B: 12 C: 6 D: 8 E: 7 F: 6 G: 8 H: 7 I: 10 J: 6 K: 7 L: 6 M: 6 N: 12 O: 6 P: 7 Q: 8 R: 6 S: 6 T: 6 U: 8 V: 16 CC for partial structure against native data = 11.40 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.403, Connect. = 0.618 for dens.mod. cycle 1 = 0.300, Contrast = 0.475, Connect. = 0.641 for dens.mod. cycle 2 = 0.300, Contrast = 0.520, Connect. = 0.679 for dens.mod. cycle 3 = 0.300, Contrast = 0.530, Connect. = 0.691 for dens.mod. cycle 4 = 0.300, Contrast = 0.536, Connect. = 0.699 for dens.mod. cycle 5 = 0.300, Contrast = 0.539, Connect. = 0.704 for dens.mod. cycle 6 = 0.300, Contrast = 0.542, Connect. = 0.709 for dens.mod. cycle 7 = 0.300, Contrast = 0.544, Connect. = 0.713 for dens.mod. cycle 8 = 0.300, Contrast = 0.545, Connect. = 0.716 for dens.mod. cycle 9 = 0.300, Contrast = 0.546, Connect. = 0.719 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3326 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 646 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 8.509 2.076 0.472 0.847 0.833 0.667 CB 1.013 B: 8 6.548 1.917 0.316 0.784 0.714 0.571 CB 1.070 7 residues pruned to eliminate duplicates C: 15 16.488 1.918 0.769 0.823 0.714 0.500 CB 1.375 D: 15 22.699 1.949 0.670 0.854 1.000 0.571 CB 1.376 13 residues pruned to eliminate duplicates E: 11 24.407 2.174 0.645 0.867 1.000 0.700 CB 1.579 7 residues pruned to eliminate duplicates F: 17 20.849 2.036 0.383 0.828 1.000 0.688 CB 1.394 11 residues pruned to eliminate duplicates G: 10 14.378 1.775 0.752 0.879 0.889 0.778 N 1.258 10 residues pruned to eliminate duplicates H: 6 9.269 2.296 -0.279 0.845 1.000 0.800 CA 1.860 7 residues pruned to eliminate duplicates I: 18 19.209 1.828 0.439 0.838 1.000 0.471 CB 1.324 16 residues pruned to eliminate duplicates J: 15 16.815 2.029 0.287 0.815 1.000 0.714 CB 1.309 14 residues pruned to eliminate duplicates K: 6 4.838 1.600 0.555 0.607 1.000 0.400 CB 0.786 L: 15 13.298 1.851 0.676 0.752 0.714 0.500 CB 1.281 15 residues pruned to eliminate duplicates M: 6 12.279 2.290 0.776 0.878 0.800 0.800 CB 1.225 6 residues pruned to eliminate duplicates N: 6 2.628 1.675 0.418 0.805 0.800 0.800 CB 0.474 O: 7 11.049 2.040 0.291 0.813 1.000 0.667 CB 1.305 7 residues pruned to eliminate duplicates P: 6 4.227 1.772 0.589 0.449 0.600 0.400 N 1.179 Q: 7 8.383 1.498 1.305 0.811 0.833 0.667 N 0.907 R: 6 2.427 1.631 0.108 0.477 0.600 0.600 CB 1.025 S: 12 27.330 2.206 0.761 0.832 1.000 0.545 CB 1.593 18 residues pruned to eliminate duplicates T: 8 5.188 1.582 0.755 0.241 0.714 0.429 N 1.335 U: 6 10.231 2.099 0.420 0.758 1.000 0.600 CB 1.220 V: 6 5.898 1.864 0.623 0.477 0.600 0.400 CA 1.487 6 residues pruned to eliminate duplicates W: 13 17.028 2.035 0.798 0.796 0.833 0.583 CB 1.244 13 residues pruned to eliminate duplicates X: 7 4.806 1.608 0.695 0.379 0.667 0.333 CA 1.228 6 residues pruned to eliminate duplicates Y: 8 13.903 1.835 0.717 0.816 1.000 0.857 CB 1.267 8 residues pruned to eliminate duplicates Z: 6 4.412 1.742 0.580 0.436 1.000 0.800 CB 0.766 Z: 6 2.546 1.489 0.076 0.297 0.800 0.400 CA 1.115 Z: 15 21.552 2.111 0.798 0.893 1.000 0.714 CB 1.089 11 residues pruned to eliminate duplicates Z: 11 11.101 1.830 0.576 0.742 0.900 0.600 CB 1.089 11 residues pruned to eliminate duplicates Z: 7 14.036 1.945 0.825 0.893 1.000 0.667 CB 1.158 Z: 7 4.531 1.568 1.018 0.272 0.667 0.333 N 1.137 Z: 8 2.272 1.500 0.533 0.247 0.714 0.429 CB 0.699 Z: 20 7.694 1.563 0.712 0.393 0.789 0.474 CB 0.936 6 residues pruned to eliminate duplicates Z: 6 3.358 1.759 0.247 0.382 0.800 0.600 CB 0.970 Z: 6 6.338 1.829 0.991 0.609 1.000 0.400 CB 0.702 Z: 7 4.425 1.300 0.730 0.392 0.833 0.333 CA 1.081 Z: 15 23.080 1.994 0.964 0.906 0.929 0.286 CB 1.206 15 residues pruned to eliminate duplicates Z: 6 3.189 2.061 -0.014 0.628 0.800 0.600 CB 0.778 Z: 8 3.668 1.640 1.273 0.221 0.714 0.429 CB 0.722 Z: 15 19.877 2.028 0.700 0.869 0.929 0.714 CB 1.212 15 residues pruned to eliminate duplicates Z: 11 7.790 1.919 0.380 0.564 0.900 0.500 CB 0.971 11 residues pruned to eliminate duplicates Z: 8 4.807 1.604 0.039 0.513 1.000 0.429 CB 1.077 Z: 9 2.109 1.679 0.365 0.403 0.500 0.250 CB 0.720 Z: 7 3.929 1.516 0.591 0.477 0.667 0.333 CA 1.021 Z: 7 11.799 2.000 0.503 0.883 1.000 0.833 CB 1.158 10 residues pruned to eliminate duplicates Z: 9 3.662 1.808 -0.014 0.292 0.750 0.500 CB 1.224 7 1.514 1.426 -0.120 0.242 0.667 0.500 CA 0.995 ? Z: 10 2.458 1.514 0.249 0.284 0.667 0.444 CB 0.829 Z: 6 2.569 1.663 0.160 0.495 1.000 0.800 CB 0.599 Z: 6 2.059 1.423 0.743 0.288 0.400 0.400 C 1.178 6 1.293 1.230 0.049 0.292 0.800 0.400 C 0.708 ? Z: 10 5.069 1.875 0.306 0.192 0.778 0.444 CB 1.283 10 residues pruned to eliminate duplicates Z: 14 3.448 1.432 0.528 0.166 0.769 0.385 CB 0.853 14 residues pruned to eliminate duplicates Z: 6 7.299 1.534 0.871 0.713 1.000 0.600 CB 0.937 Z: 7 6.594 1.619 0.373 0.697 0.833 0.667 CB 1.215 Z: 11 8.046 1.701 0.397 0.512 0.900 0.600 CA 1.175 11 residues pruned to eliminate duplicates Z: 8 2.954 1.338 0.596 0.210 0.857 0.571 CB 0.859 Z: 8 5.383 1.780 0.295 0.363 0.857 0.429 CB 1.193 8 residues pruned to eliminate duplicates Z: 7 11.591 1.843 0.988 0.880 1.000 0.667 CB 0.936 6 residues pruned to eliminate duplicates Z: 9 6.614 1.431 0.680 0.845 1.000 0.625 CB 0.724 Z: 8 2.128 1.722 -0.123 0.523 0.571 0.429 CB 0.911 Z: 9 4.368 1.396 0.636 0.267 0.750 0.500 O 1.175 7 residues pruned to eliminate duplicates Z: 8 3.299 1.443 0.563 0.328 0.714 0.429 N 0.935 Z: 6 4.735 1.523 0.463 0.546 1.000 0.600 N 0.909 Z: 6 5.383 1.726 0.230 0.509 0.800 0.400 CA 1.404 Z: 9 2.580 1.378 0.585 0.425 0.625 0.500 CB 0.722 Z: 9 5.511 1.591 0.638 0.238 0.875 0.375 O 1.158 Z: 11 2.637 1.416 0.038 0.289 0.700 0.400 CB 1.027 Z: 7 5.553 1.411 0.654 0.542 0.833 0.667 N 1.118 Z: 9 3.710 1.635 0.386 0.349 0.750 0.500 CB 0.909 Z: 6 3.624 1.549 0.311 0.441 0.600 0.600 C 1.414 Z: 8 5.671 1.477 0.808 0.506 0.857 0.714 CB 0.931 Z: 9 4.021 1.606 0.181 0.276 0.750 0.500 CB 1.287 7 1.358 1.066 0.381 0.295 0.667 0.333 CB 0.710 ? Z: 6 2.748 1.547 0.242 0.317 0.800 0.600 N 0.979 Z: 6 5.871 1.563 0.236 0.660 1.000 0.600 CA 1.171 Z: 11 4.338 1.579 0.453 0.398 0.700 0.300 CB 0.951 Z: 7 5.978 1.907 0.286 0.466 0.667 0.500 C 1.546 Z: 10 5.349 1.578 0.233 0.248 0.889 0.444 CB 1.378 10 residues pruned to eliminate duplicates Z: 11 4.687 1.495 0.438 0.336 0.800 0.300 N 1.030 Z: 7 3.608 1.236 0.160 0.623 0.833 0.667 N 1.098 6 1.354 1.422 0.246 0.293 0.600 0.600 CB 0.719 ? Z: 7 2.033 1.290 0.128 0.537 0.667 0.500 CB 0.826 Z: 7 2.745 1.416 0.665 0.357 0.667 0.333 CB 0.831 Z: 6 3.122 1.691 0.491 0.491 0.600 0.600 N 0.931 Z: 6 4.970 1.483 0.563 0.458 0.800 0.400 CB 1.251 7 1.958 1.894 0.527 0.266 0.667 0.333 CB 0.542 ? 7 1.906 1.515 0.123 0.174 0.833 0.333 CB 0.815 ? Z: 12 13.682 1.890 0.566 0.539 0.909 0.636 N 1.475 22 residues pruned to eliminate duplicates Z: 9 11.291 1.805 0.497 0.708 0.875 0.750 CA 1.398 9 residues pruned to eliminate duplicates 7 1.888 1.379 0.045 0.282 1.000 0.667 CB 0.684 ? 9 1.921 1.402 0.268 0.189 0.750 0.625 CB 0.739 ? Z: 7 4.096 1.325 0.489 0.402 0.833 0.500 CB 1.127 6 1.318 1.236 0.267 0.306 0.600 0.600 N 0.778 ? Z: 8 3.529 1.362 0.683 0.458 0.571 0.571 O 1.063 Z: 6 4.239 1.198 0.804 0.523 1.000 0.600 N 0.857 Z: 6 2.281 1.593 0.197 0.177 0.800 0.600 CB 0.988 Z: 8 3.051 1.348 0.255 0.463 0.857 0.714 CB 0.826 6 1.598 1.380 0.295 0.296 0.800 0.600 CB 0.628 ? 6 0.646 1.283 0.297 0.450 0.800 0.400 CB 0.228 ? Z: 9 6.953 1.748 0.564 0.404 0.875 0.625 CA 1.137 Using tripeptides from previous cycle as seeds Z: 16 24.651 1.952 0.766 0.828 0.933 0.600 CB 1.489 16 residues pruned to eliminate duplicates Z: 15 21.650 1.995 0.572 0.772 0.929 0.714 CB 1.562 15 residues pruned to eliminate duplicates Z: 11 6.506 1.922 0.919 0.324 0.600 0.300 CB 1.129 11 residues pruned to eliminate duplicates Z: 14 19.572 2.091 0.635 0.672 0.846 0.308 CB 1.600 14 residues pruned to eliminate duplicates Z: 15 19.313 1.969 0.718 0.673 0.857 0.429 CB 1.519 15 residues pruned to eliminate duplicates Z: 13 25.464 2.120 0.787 0.752 0.917 0.583 CB 1.691 13 residues pruned to eliminate duplicates Z: 7 15.893 1.981 0.849 0.823 0.833 0.833 CA 1.607 7 residues pruned to eliminate duplicates Z: 11 11.285 1.863 0.838 0.486 0.700 0.300 N 1.510 11 residues pruned to eliminate duplicates Z: 13 16.115 1.914 0.709 0.436 1.000 0.583 N 1.519 13 residues pruned to eliminate duplicates Z: 14 28.001 2.060 0.730 0.794 1.000 0.769 CB 1.684 14 residues pruned to eliminate duplicates Z: 9 7.221 1.741 0.677 0.726 0.750 0.375 CB 0.951 7 residues pruned to eliminate duplicates Z: 6 9.187 2.072 0.615 0.720 0.800 0.600 CB 1.258 6 residues pruned to eliminate duplicates Z: 6 6.750 1.911 0.490 0.610 1.000 1.000 CB 0.954 6 residues pruned to eliminate duplicates Z: 7 5.821 1.756 0.483 0.634 0.833 0.667 N 0.966 5 residues pruned to eliminate duplicates Z: 6 3.177 1.206 0.742 0.450 0.800 0.800 C 0.890 Z: 7 6.210 1.695 0.391 0.742 0.833 0.500 N 1.039 Z: 7 5.699 1.659 0.178 0.679 1.000 0.500 N 1.010 7 residues pruned to eliminate duplicates Z: 6 2.501 1.535 0.220 0.365 0.800 0.200 CB 0.864 6 1.723 1.337 0.218 0.259 0.800 0.400 CA 0.779 ? Z: 6 4.672 1.667 0.183 0.315 1.000 0.400 CA 1.300 3 residues pruned to eliminate duplicates Z: 8 6.579 1.500 0.593 0.457 0.857 0.429 N 1.269 9 residues pruned to eliminate duplicates Z: 7 2.120 1.372 0.397 0.389 0.667 0.000 N 0.762 5 residues pruned to eliminate duplicates Z: 6 5.952 1.980 0.264 0.418 1.000 0.600 CB 1.158 7 residues pruned to eliminate duplicates Z: 8 4.523 1.675 0.535 0.470 0.714 0.429 CB 0.960 8 residues pruned to eliminate duplicates Z: 9 6.377 1.679 0.617 0.792 0.750 0.500 CB 0.857 9 residues pruned to eliminate duplicates Z: 6 7.366 1.693 0.748 0.722 0.800 0.400 CB 1.139 Z: 6 5.686 1.642 0.502 0.792 0.800 0.200 CB 0.997 6 residues pruned to eliminate duplicates Z: 8 7.642 1.735 0.610 0.747 0.714 0.286 CB 1.161 14 residues pruned to eliminate duplicates Z: 9 5.262 1.522 1.118 0.172 0.750 0.000 CA 1.144 7 residues pruned to eliminate duplicates Z: 8 14.366 1.773 1.358 0.836 0.857 0.286 CA 1.134 10 residues pruned to eliminate duplicates Z: 7 13.537 1.935 0.463 0.876 1.000 0.833 CB 1.419 7 residues pruned to eliminate duplicates Z: 7 9.263 1.965 0.597 0.541 0.833 0.667 CA 1.389 7 residues pruned to eliminate duplicates Z: 11 8.043 1.774 0.322 0.462 0.900 0.500 CB 1.252 7 residues pruned to eliminate duplicates Z: 16 17.664 2.023 0.530 0.783 0.933 0.667 CB 1.230 16 residues pruned to eliminate duplicates Z: 14 13.076 2.040 0.249 0.650 0.923 0.692 CA 1.341 14 residues pruned to eliminate duplicates Z: 12 14.645 2.205 0.484 0.651 0.818 0.818 CB 1.432 12 residues pruned to eliminate duplicates Z: 12 13.904 2.163 0.523 0.692 0.818 0.727 CB 1.305 12 residues pruned to eliminate duplicates Z: 10 8.985 1.894 1.278 0.428 0.556 0.333 CB 1.347 10 residues pruned to eliminate duplicates Z: 9 8.931 2.028 0.374 0.618 0.750 0.375 N 1.352 9 residues pruned to eliminate duplicates Z: 15 18.642 2.126 0.564 0.883 1.000 0.714 CB 1.084 15 residues pruned to eliminate duplicates Z: 13 8.577 1.829 0.691 0.509 0.667 0.333 CB 1.190 13 residues pruned to eliminate duplicates Z: 11 7.070 1.568 0.576 0.440 0.800 0.600 CB 1.204 8 residues pruned to eliminate duplicates Z: 17 22.040 1.995 0.886 0.890 0.875 0.500 CB 1.204 17 residues pruned to eliminate duplicates Z: 8 7.323 1.621 0.677 0.524 0.714 0.571 CB 1.392 8 residues pruned to eliminate duplicates 154 residues left after pruning, divided into chains as follows: A: 7 B: 12 C: 7 D: 9 E: 9 F: 7 G: 6 H: 7 I: 7 J: 7 K: 7 L: 14 M: 10 N: 7 O: 7 P: 8 Q: 23 CC for partial structure against native data = 10.54 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.446, Connect. = 0.621 for dens.mod. cycle 1 = 0.300, Contrast = 0.527, Connect. = 0.654 for dens.mod. cycle 2 = 0.300, Contrast = 0.566, Connect. = 0.689 for dens.mod. cycle 3 = 0.300, Contrast = 0.567, Connect. = 0.699 for dens.mod. cycle 4 = 0.300, Contrast = 0.565, Connect. = 0.707 for dens.mod. cycle 5 = 0.300, Contrast = 0.563, Connect. = 0.712 for dens.mod. cycle 6 = 0.300, Contrast = 0.561, Connect. = 0.715 for dens.mod. cycle 7 = 0.300, Contrast = 0.560, Connect. = 0.718 for dens.mod. cycle 8 = 0.300, Contrast = 0.559, Connect. = 0.721 for dens.mod. cycle 9 = 0.300, Contrast = 0.558, Connect. = 0.723 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3268 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 607 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 7.641 2.179 -0.074 0.685 0.750 0.500 CA 1.506 B: 13 24.259 2.300 0.525 0.847 0.833 0.583 CA 1.779 7 residues pruned to eliminate duplicates C: 15 25.006 2.079 0.884 0.735 0.929 0.500 CB 1.489 15 residues pruned to eliminate duplicates D: 12 26.573 2.230 0.617 0.829 1.000 0.636 CB 1.673 E: 14 16.162 2.098 0.311 0.766 0.923 0.462 CB 1.395 14 residues pruned to eliminate duplicates F: 15 22.305 2.106 0.780 0.855 0.857 0.429 CB 1.370 14 residues pruned to eliminate duplicates G: 10 13.484 1.882 0.585 0.843 1.000 0.889 CB 1.122 H: 13 27.402 2.186 0.612 0.875 1.000 0.667 CA 1.632 13 residues pruned to eliminate duplicates I: 9 8.043 1.666 1.072 0.733 0.875 0.375 N 0.763 9 residues pruned to eliminate duplicates J: 13 15.561 2.167 0.384 0.795 0.750 0.583 CB 1.541 13 residues pruned to eliminate duplicates K: 7 17.798 2.097 0.529 0.824 1.000 0.833 CB 1.711 8 residues pruned to eliminate duplicates L: 7 6.930 1.743 0.065 0.795 1.000 0.667 CB 1.177 M: 6 4.344 1.756 0.592 0.810 0.800 0.600 CB 0.663 5 residues pruned to eliminate duplicates N: 7 12.410 2.072 0.660 0.841 0.833 0.500 CA 1.319 O: 17 22.308 2.149 0.462 0.915 0.938 0.750 CB 1.339 16 residues pruned to eliminate duplicates P: 8 9.961 1.620 0.856 0.834 0.857 0.714 N 1.095 Q: 12 7.978 1.818 0.449 0.800 0.909 0.545 CB 0.773 10 residues pruned to eliminate duplicates R: 8 8.260 1.935 0.351 0.735 0.857 0.714 CB 1.129 8 residues pruned to eliminate duplicates S: 7 9.289 1.712 0.520 0.813 1.000 0.667 CB 1.110 7 residues pruned to eliminate duplicates T: 6 4.878 1.669 0.745 0.788 0.800 0.400 CB 0.727 U: 8 14.946 1.947 0.536 0.787 1.000 0.857 CA 1.468 7 residues pruned to eliminate duplicates V: 15 26.791 2.098 0.766 0.847 0.929 0.571 CB 1.546 13 residues pruned to eliminate duplicates W: 13 18.113 1.883 0.577 0.857 1.000 0.750 CB 1.298 12 residues pruned to eliminate duplicates X: 6 5.321 1.734 0.479 0.729 1.000 0.600 CB 0.755 Y: 7 13.941 2.241 0.277 0.752 1.000 0.667 CA 1.588 7 residues pruned to eliminate duplicates Z: 7 4.109 1.647 0.606 0.433 1.000 0.833 CB 0.680 Z: 8 6.938 2.053 0.128 0.799 0.714 0.571 CB 1.220 8 residues pruned to eliminate duplicates Z: 6 2.830 1.662 0.430 0.639 0.800 0.600 CB 0.584 Z: 6 9.527 2.028 0.042 0.817 1.000 1.000 CA 1.530 6 residues pruned to eliminate duplicates Z: 18 30.593 2.165 0.704 0.912 0.941 0.471 CB 1.514 18 residues pruned to eliminate duplicates Z: 9 12.772 2.216 0.155 0.840 1.000 0.625 CB 1.316 9 residues pruned to eliminate duplicates Z: 8 10.361 1.859 0.655 0.790 0.714 0.714 N 1.382 8 residues pruned to eliminate duplicates Z: 6 3.786 1.663 0.147 0.413 0.800 0.600 N 1.215 Z: 6 4.506 1.548 0.552 0.523 1.000 0.800 CB 0.821 Z: 6 4.883 1.465 0.049 0.792 1.000 0.600 CB 1.100 Z: 13 18.274 2.031 0.490 0.827 1.000 0.500 CB 1.314 13 residues pruned to eliminate duplicates Z: 8 6.038 1.467 0.163 0.515 1.000 0.286 O 1.317 Z: 6 3.383 1.484 0.595 0.429 0.600 0.400 CB 1.146 Z: 8 18.301 1.998 0.986 0.857 1.000 0.571 CA 1.284 8 residues pruned to eliminate duplicates Z: 14 24.441 2.242 0.698 0.801 0.846 0.615 CB 1.618 14 residues pruned to eliminate duplicates Z: 6 8.826 1.591 0.915 0.699 1.000 0.600 C 1.080 Z: 10 2.845 1.732 0.276 0.357 0.667 0.222 CB 0.751 Z: 8 11.155 2.077 0.100 0.900 1.000 0.857 CB 1.318 8 residues pruned to eliminate duplicates 6 1.246 1.551 -0.035 0.483 0.600 0.600 CB 0.631 ? Z: 9 11.706 2.059 0.709 0.858 0.875 0.500 CB 0.990 9 residues pruned to eliminate duplicates Z: 9 3.602 1.588 0.506 0.249 0.625 0.375 CB 1.137 Z: 7 14.337 2.011 0.435 0.815 1.000 0.833 CA 1.542 7 residues pruned to eliminate duplicates Z: 7 4.980 1.555 0.850 0.677 0.667 0.500 CB 0.901 Z: 17 18.311 1.819 0.672 0.762 0.938 0.625 CB 1.272 17 residues pruned to eliminate duplicates Z: 9 12.782 1.713 0.818 0.847 1.000 0.625 CB 1.077 9 residues pruned to eliminate duplicates Z: 6 6.401 1.676 0.418 0.818 0.800 0.600 CB 1.142 Z: 17 20.449 2.187 0.394 0.854 0.812 0.562 CB 1.525 17 residues pruned to eliminate duplicates Z: 7 5.516 1.618 0.771 0.357 0.667 0.667 O 1.375 Z: 6 8.536 1.874 0.510 0.857 1.000 0.600 CB 0.994 7 residues pruned to eliminate duplicates Z: 12 13.963 1.937 0.605 0.461 0.909 0.455 CA 1.550 12 residues pruned to eliminate duplicates Z: 10 8.014 1.917 0.409 0.663 0.778 0.667 CB 1.093 10 residues pruned to eliminate duplicates Z: 8 9.224 1.720 0.328 0.755 1.000 0.571 CA 1.217 Z: 6 2.848 1.625 -0.050 0.457 0.600 0.600 O 1.436 6 residues pruned to eliminate duplicates 6 1.855 1.753 0.153 0.323 0.600 0.600 CB 0.831 ? Z: 9 12.105 1.947 0.685 0.748 0.750 0.500 CB 1.394 9 residues pruned to eliminate duplicates 7 1.073 1.367 0.273 0.249 0.500 0.500 CB 0.672 ? Z: 18 24.878 2.128 0.717 0.871 0.882 0.588 CB 1.366 18 residues pruned to eliminate duplicates Z: 6 3.061 1.745 0.510 0.316 0.600 0.400 N 1.061 Z: 8 2.626 1.912 0.456 0.257 0.571 0.286 CB 0.824 Z: 9 8.733 1.970 0.678 0.839 0.750 0.500 CB 0.930 9 residues pruned to eliminate duplicates Z: 7 5.987 1.745 0.256 0.771 1.000 0.833 N 0.878 7 residues pruned to eliminate duplicates Z: 6 3.374 1.046 0.787 0.828 1.000 0.800 N 0.608 Z: 7 2.277 1.593 -0.128 0.314 0.833 0.333 C 0.987 Z: 7 3.505 1.485 0.220 0.336 1.000 0.333 CB 0.944 Z: 6 6.093 1.821 0.468 0.430 1.000 0.600 N 1.096 7 residues pruned to eliminate duplicates Z: 6 3.022 1.378 0.551 0.296 0.800 0.400 CB 0.993 Z: 8 20.493 2.033 1.062 0.804 1.000 0.429 CB 1.417 8 residues pruned to eliminate duplicates Z: 9 4.044 1.550 0.417 0.266 0.875 0.500 O 0.971 6 residues pruned to eliminate duplicates Z: 7 4.144 1.673 -0.172 0.551 1.000 1.000 CA 1.162 7 residues pruned to eliminate duplicates Z: 8 4.738 1.513 0.732 0.386 0.571 0.429 N 1.349 Z: 8 5.057 1.470 0.652 0.310 1.000 0.286 CB 0.971 Z: 8 2.776 1.345 0.481 0.247 0.714 0.286 CB 0.988 Z: 12 4.954 1.814 0.573 0.486 0.455 0.364 N 1.169 12 residues pruned to eliminate duplicates Z: 7 3.918 1.382 0.705 0.410 0.833 0.833 CB 0.895 Z: 6 3.269 1.367 0.661 0.501 0.800 0.400 CB 0.804 Z: 9 2.826 1.440 0.706 0.078 0.875 0.375 CB 0.805 Z: 7 2.810 1.410 0.559 0.246 0.667 0.500 CA 1.049 7 1.623 1.231 -0.180 0.638 0.833 0.667 CB 0.692 ? Z: 10 3.640 1.405 0.107 0.366 0.889 0.667 CB 1.013 Z: 7 11.191 2.074 0.509 0.852 0.833 0.667 CB 1.296 7 residues pruned to eliminate duplicates Z: 6 5.595 1.791 0.395 0.709 0.800 0.200 N 1.035 6 residues pruned to eliminate duplicates Z: 11 5.410 1.330 0.710 0.281 0.900 0.600 CB 1.071 Z: 7 3.506 1.365 0.695 0.353 0.833 0.333 O 0.870 Z: 12 8.114 1.644 0.711 0.477 0.727 0.273 CB 1.225 12 residues pruned to eliminate duplicates Z: 13 4.821 1.676 0.330 0.447 0.917 0.583 CB 0.719 12 residues pruned to eliminate duplicates Z: 6 3.568 1.680 0.050 0.487 0.800 0.400 N 1.146 6 1.091 1.372 -0.176 0.300 0.600 0.400 CB 0.899 ? 6 1.244 1.269 0.338 0.297 0.600 0.600 N 0.685 ? 6 1.158 1.488 0.201 0.125 0.600 0.200 CB 0.773 ? Z: 7 4.885 1.422 0.453 0.467 0.833 0.333 N 1.197 Z: 7 5.220 1.373 0.545 0.563 1.000 0.833 CB 0.945 Z: 9 3.469 1.596 0.765 0.373 0.750 0.500 CB 0.665 Z: 8 3.570 1.231 0.582 0.383 0.857 0.286 CB 0.915 Z: 11 6.957 1.632 0.963 0.363 0.900 0.400 CB 0.884 Z: 9 2.869 1.477 -0.034 0.317 0.750 0.500 CB 1.160 9 residues pruned to eliminate duplicates Z: 7 2.801 1.657 -0.024 0.362 0.667 0.333 CA 1.231 Z: 7 2.360 1.198 0.720 0.336 0.667 0.500 CA 0.840 Z: 7 2.590 1.530 0.597 0.238 0.667 0.500 CB 0.879 Z: 6 4.345 1.739 0.628 0.269 0.800 0.200 CA 1.116 Z: 7 4.655 1.547 0.891 0.602 0.667 0.500 CA 0.884 Z: 6 2.801 1.450 0.511 0.293 0.600 0.600 O 1.202 Z: 6 2.110 1.412 0.150 0.394 0.800 0.400 CA 0.813 Z: 12 23.727 2.266 0.858 0.823 0.909 0.727 CB 1.413 12 residues pruned to eliminate duplicates Z: 7 2.356 1.678 -0.152 0.299 0.833 0.500 CB 1.015 Z: 9 4.963 1.247 0.699 0.448 0.875 0.625 CB 0.998 Z: 7 12.880 1.805 1.081 0.864 0.833 0.333 CB 1.231 Z: 7 3.969 1.740 0.232 0.297 0.833 0.167 CB 1.137 Z: 6 7.906 1.560 0.885 0.747 0.800 0.800 CA 1.205 Z: 6 7.787 1.682 0.143 0.763 1.000 0.800 C 1.435 Z: 16 5.581 1.682 0.482 0.230 0.733 0.333 CB 1.080 14 residues pruned to eliminate duplicates Z: 9 3.051 1.634 0.229 0.306 0.750 0.625 N 0.889 6 residues pruned to eliminate duplicates Z: 12 5.770 1.905 0.768 0.122 0.818 0.273 CB 1.016 11 residues pruned to eliminate duplicates Z: 11 11.904 1.753 0.900 0.532 0.800 0.600 N 1.369 11 residues pruned to eliminate duplicates 7 1.707 1.306 0.028 0.083 0.833 0.500 CB 1.068 ? 6 1.497 1.409 -0.051 0.253 0.600 0.400 CB 1.108 ? Z: 7 2.455 1.380 -0.122 0.380 1.000 0.667 CA 0.939 Z: 7 3.320 1.359 0.513 0.459 1.000 0.500 CB 0.688 Using tripeptides from previous cycle as seeds Z: 6 2.424 1.731 0.748 0.304 0.600 0.400 CB 0.742 4 residues pruned to eliminate duplicates Z: 8 7.202 1.740 0.417 0.750 0.857 0.571 CB 1.031 9 residues pruned to eliminate duplicates Z: 6 6.408 1.961 0.305 0.785 1.000 0.600 CB 0.871 6 residues pruned to eliminate duplicates Z: 6 5.114 1.873 0.830 0.703 0.800 0.400 CB 0.694 6 residues pruned to eliminate duplicates 6 0.552 1.361 1.256 0.281 0.800 0.400 CB 0.129 ? Z: 8 6.071 1.585 0.634 0.485 0.857 0.429 CB 1.050 6 residues pruned to eliminate duplicates Z: 7 17.549 2.182 0.845 0.792 0.833 0.667 CB 1.653 9 residues pruned to eliminate duplicates Z: 8 10.993 2.043 0.305 0.838 0.857 0.714 CB 1.359 8 residues pruned to eliminate duplicates Z: 10 15.214 1.929 0.594 0.691 1.000 0.667 CB 1.385 7 residues pruned to eliminate duplicates Z: 9 16.048 2.105 0.297 0.841 1.000 0.625 CB 1.550 9 residues pruned to eliminate duplicates Z: 10 10.748 1.982 0.504 0.721 0.778 0.556 CB 1.265 10 residues pruned to eliminate duplicates Z: 8 10.948 2.124 0.368 0.808 0.714 0.714 CB 1.523 8 residues pruned to eliminate duplicates Z: 9 18.617 2.120 0.532 0.845 1.000 0.625 CB 1.507 11 residues pruned to eliminate duplicates Z: 17 18.023 1.935 0.529 0.782 1.000 0.562 CB 1.188 20 residues pruned to eliminate duplicates Z: 9 6.557 1.820 0.771 0.696 0.875 0.500 CB 0.687 9 residues pruned to eliminate duplicates Z: 9 12.278 2.212 0.946 0.443 0.875 0.375 CB 1.222 16 residues pruned to eliminate duplicates Z: 15 25.026 2.206 0.874 0.740 0.857 0.714 CA 1.523 16 residues pruned to eliminate duplicates Z: 15 28.507 2.105 0.690 0.844 1.000 0.643 N 1.593 13 residues pruned to eliminate duplicates Z: 15 22.361 1.954 0.793 0.709 1.000 0.643 CA 1.411 15 residues pruned to eliminate duplicates Z: 11 12.250 2.018 0.321 0.601 0.800 0.500 N 1.651 11 residues pruned to eliminate duplicates Z: 12 10.758 2.075 0.370 0.439 0.818 0.364 N 1.485 12 residues pruned to eliminate duplicates Z: 12 10.796 2.104 0.221 0.612 0.818 0.636 CA 1.393 12 residues pruned to eliminate duplicates Z: 10 14.967 2.112 0.619 0.588 0.778 0.556 N 1.724 10 residues pruned to eliminate duplicates Z: 13 12.738 2.077 0.707 0.505 0.667 0.333 CB 1.549 13 residues pruned to eliminate duplicates Z: 14 16.068 2.028 0.707 0.537 0.769 0.538 CA 1.614 15 residues pruned to eliminate duplicates Z: 9 7.203 1.692 0.222 0.675 0.875 0.000 CB 1.198 Z: 6 8.622 1.903 0.707 0.757 0.800 0.600 CB 1.180 6 residues pruned to eliminate duplicates Z: 11 5.155 1.572 0.201 0.681 0.900 0.500 CB 0.813 11 residues pruned to eliminate duplicates Z: 7 8.100 1.723 0.560 0.769 0.833 0.333 CB 1.164 7 residues pruned to eliminate duplicates Z: 9 6.019 1.648 0.530 0.599 0.750 0.500 CA 1.024 9 residues pruned to eliminate duplicates Z: 11 5.468 1.476 0.528 0.531 0.800 0.400 CB 0.929 9 residues pruned to eliminate duplicates Z: 8 4.913 1.798 0.614 0.695 0.429 0.286 CB 1.249 8 residues pruned to eliminate duplicates Z: 6 4.486 2.014 0.434 0.457 1.000 0.200 N 0.726 6 residues pruned to eliminate duplicates Z: 7 5.401 1.867 0.324 0.489 0.833 0.333 N 1.083 8 residues pruned to eliminate duplicates Z: 6 4.263 1.392 0.539 0.731 1.000 0.400 N 0.723 Z: 9 5.414 1.536 0.329 0.785 1.000 0.375 N 0.729 15 residues pruned to eliminate duplicates Z: 10 3.329 1.498 0.279 0.482 0.778 0.444 N 0.758 10 residues pruned to eliminate duplicates Z: 9 4.735 1.501 0.615 0.381 0.750 0.375 CA 1.045 9 residues pruned to eliminate duplicates Z: 8 5.959 1.697 0.429 0.418 0.857 0.286 CA 1.181 9 residues pruned to eliminate duplicates Z: 6 5.621 1.401 0.996 0.671 1.000 0.400 CB 0.768 4 residues pruned to eliminate duplicates Z: 8 12.664 1.953 0.757 0.840 0.714 0.571 CA 1.457 15 residues pruned to eliminate duplicates Z: 11 9.205 1.766 0.754 0.432 0.800 0.100 N 1.260 14 residues pruned to eliminate duplicates Z: 7 12.385 2.027 1.068 0.807 0.667 0.500 CA 1.384 7 residues pruned to eliminate duplicates Z: 12 15.242 1.835 0.969 0.516 1.000 0.182 CB 1.252 12 residues pruned to eliminate duplicates Z: 8 20.796 2.003 1.181 0.805 1.000 0.286 CA 1.379 12 residues pruned to eliminate duplicates Z: 8 20.220 1.981 1.041 0.803 1.000 0.286 CA 1.450 8 residues pruned to eliminate duplicates Z: 18 23.748 2.230 0.611 0.630 0.882 0.412 CB 1.608 18 residues pruned to eliminate duplicates Z: 11 8.003 1.951 0.414 0.324 0.900 0.500 CB 1.237 Z: 14 27.914 2.269 0.607 0.730 0.923 0.385 CA 1.870 21 residues pruned to eliminate duplicates Z: 15 23.450 2.030 0.787 0.804 0.857 0.714 CA 1.546 15 residues pruned to eliminate duplicates Z: 15 9.490 2.205 0.021 0.392 0.786 0.500 CB 1.607 15 residues pruned to eliminate duplicates Z: 12 8.843 2.100 0.358 0.557 0.909 0.545 CB 0.973 12 residues pruned to eliminate duplicates Z: 12 14.245 2.328 0.550 0.411 0.909 0.545 CB 1.437 12 residues pruned to eliminate duplicates Z: 12 26.373 2.408 0.982 0.790 0.818 0.636 CB 1.579 12 residues pruned to eliminate duplicates Z: 21 27.971 2.173 0.821 0.655 0.850 0.300 CB 1.610 21 residues pruned to eliminate duplicates Z: 19 26.598 2.299 0.633 0.620 0.889 0.500 CB 1.677 19 residues pruned to eliminate duplicates Z: 13 13.724 2.032 0.774 0.574 0.750 0.333 CA 1.364 13 residues pruned to eliminate duplicates Z: 9 7.243 2.230 0.553 0.381 0.625 0.500 CB 1.342 9 residues pruned to eliminate duplicates Z: 10 6.289 2.115 0.291 0.354 0.667 0.444 N 1.348 10 residues pruned to eliminate duplicates Z: 7 10.582 2.198 0.389 0.556 0.833 0.667 N 1.609 7 residues pruned to eliminate duplicates Z: 12 12.857 2.068 0.279 0.724 0.818 0.636 CA 1.463 12 residues pruned to eliminate duplicates Z: 11 6.721 1.782 0.267 0.362 1.000 0.400 CB 1.093 11 residues pruned to eliminate duplicates Z: 10 5.403 1.796 0.173 0.377 1.000 0.778 CB 0.975 10 residues pruned to eliminate duplicates Z: 18 14.351 2.122 0.499 0.405 0.941 0.529 CB 1.285 18 residues pruned to eliminate duplicates Z: 14 11.713 1.913 0.764 0.461 0.846 0.538 CB 1.184 14 residues pruned to eliminate duplicates Z: 17 11.558 1.916 0.597 0.351 0.875 0.562 CB 1.268 17 residues pruned to eliminate duplicates 168 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 7 D: 7 E: 9 F: 6 G: 6 H: 7 I: 7 J: 8 K: 8 L: 8 M: 16 N: 9 O: 7 P: 9 Q: 8 R: 23 S: 7 CC for partial structure against native data = 12.91 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.451, Connect. = 0.629 for dens.mod. cycle 1 = 0.300, Contrast = 0.531, Connect. = 0.665 for dens.mod. cycle 2 = 0.300, Contrast = 0.577, Connect. = 0.700 for dens.mod. cycle 3 = 0.300, Contrast = 0.578, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.576, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.573, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.571, Connect. = 0.721 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.567, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.565, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3314 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 587 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 14.292 2.506 0.043 0.810 1.000 0.667 CA 1.704 B: 19 31.277 2.287 0.573 0.881 0.944 0.889 CA 1.571 7 residues pruned to eliminate duplicates C: 17 34.837 2.468 0.686 0.912 0.875 0.625 CB 1.695 18 residues pruned to eliminate duplicates D: 15 25.660 2.321 0.676 0.805 0.857 0.571 CB 1.576 E: 10 26.490 2.158 1.152 0.770 0.889 0.444 CB 1.684 10 residues pruned to eliminate duplicates F: 18 33.374 2.364 0.661 0.870 0.882 0.647 CB 1.704 18 residues pruned to eliminate duplicates G: 10 8.251 1.489 0.537 0.677 0.889 0.333 CB 1.148 H: 13 29.588 2.227 0.813 0.796 1.000 0.583 CB 1.633 12 residues pruned to eliminate duplicates I: 10 9.035 1.820 0.266 0.766 0.778 0.333 CB 1.328 10 residues pruned to eliminate duplicates J: 18 34.324 2.255 0.754 0.893 0.941 0.529 CB 1.605 18 residues pruned to eliminate duplicates K: 16 21.942 2.186 0.616 0.783 0.800 0.600 CB 1.563 16 residues pruned to eliminate duplicates L: 9 23.132 2.005 1.186 0.826 1.000 0.625 CB 1.407 M: 10 15.822 1.939 1.053 0.793 0.667 0.444 CB 1.537 10 residues pruned to eliminate duplicates N: 9 21.499 2.006 1.062 0.855 1.000 0.750 CB 1.356 9 residues pruned to eliminate duplicates O: 9 17.846 1.991 0.871 0.862 1.000 0.750 CB 1.243 9 residues pruned to eliminate duplicates P: 9 22.382 1.968 1.214 0.834 0.875 0.500 CB 1.555 9 residues pruned to eliminate duplicates Q: 7 4.033 1.800 0.283 0.837 1.000 0.833 CB 0.533 R: 8 8.932 1.744 0.788 0.716 0.857 0.571 CB 1.039 8 residues pruned to eliminate duplicates S: 18 29.624 2.081 0.796 0.841 1.000 0.529 CB 1.433 18 residues pruned to eliminate duplicates T: 14 34.280 2.463 0.542 0.924 1.000 0.769 CA 1.758 14 residues pruned to eliminate duplicates U: 14 29.575 2.299 0.823 0.814 1.000 0.846 CA 1.490 13 residues pruned to eliminate duplicates V: 10 11.514 1.773 0.628 0.861 1.000 0.667 CB 0.977 W: 9 20.991 2.018 1.155 0.857 0.875 0.875 CA 1.437 9 residues pruned to eliminate duplicates X: 15 42.080 2.534 0.678 0.926 1.000 0.929 CA 1.854 15 residues pruned to eliminate duplicates Y: 11 4.935 1.521 0.346 0.435 0.900 0.700 CA 0.906 Z: 17 38.428 2.349 0.845 0.901 0.938 0.562 CB 1.688 17 residues pruned to eliminate duplicates Z: 16 37.779 2.449 0.561 0.935 1.000 1.000 CA 1.778 16 residues pruned to eliminate duplicates Z: 7 4.285 1.815 0.744 0.808 1.000 0.667 CB 0.423 6 residues pruned to eliminate duplicates Z: 15 19.287 2.183 0.341 0.764 0.786 0.643 CB 1.773 15 residues pruned to eliminate duplicates Z: 9 26.541 2.149 1.062 0.828 1.000 0.500 CB 1.595 8 residues pruned to eliminate duplicates Z: 9 9.132 1.918 0.331 0.705 0.750 0.375 CA 1.400 9 residues pruned to eliminate duplicates Z: 19 39.188 2.205 0.848 0.872 1.000 0.500 CB 1.652 20 residues pruned to eliminate duplicates Z: 10 7.437 1.828 0.070 0.860 0.889 0.778 CB 1.049 7 residues pruned to eliminate duplicates Z: 7 5.826 1.433 0.789 0.770 1.000 0.333 CB 0.730 10 residues pruned to eliminate duplicates Z: 7 5.676 1.772 0.657 0.376 0.667 0.500 CB 1.351 Z: 19 39.530 2.239 0.889 0.894 1.000 0.389 CB 1.581 19 residues pruned to eliminate duplicates Z: 8 5.624 1.747 0.127 0.405 0.857 0.429 CA 1.392 Z: 17 39.809 2.383 0.722 0.902 1.000 0.438 CB 1.731 19 residues pruned to eliminate duplicates Z: 8 4.849 1.630 0.706 0.224 0.714 0.286 O 1.275 Z: 8 9.989 1.874 0.255 0.736 0.857 0.571 CB 1.514 Z: 13 14.031 2.184 0.200 0.848 0.833 0.583 CA 1.376 13 residues pruned to eliminate duplicates Z: 17 28.658 2.293 0.825 0.864 0.812 0.438 CB 1.545 17 residues pruned to eliminate duplicates Z: 10 10.718 1.989 0.332 0.825 1.000 0.556 CB 1.018 9 residues pruned to eliminate duplicates Z: 17 26.925 2.410 0.192 0.883 1.000 0.812 CB 1.695 17 residues pruned to eliminate duplicates Z: 16 23.928 2.158 0.595 0.798 0.867 0.733 CA 1.596 16 residues pruned to eliminate duplicates Z: 8 9.369 1.746 0.253 0.786 1.000 0.714 CB 1.259 8 residues pruned to eliminate duplicates Z: 11 12.753 1.880 0.331 0.843 1.000 0.800 CB 1.199 12 residues pruned to eliminate duplicates Z: 9 15.351 2.212 0.365 0.732 0.875 0.625 CA 1.668 9 residues pruned to eliminate duplicates Z: 8 4.429 1.724 0.082 0.522 0.714 0.714 CA 1.230 8 residues pruned to eliminate duplicates Z: 7 7.747 2.000 0.790 0.407 0.667 0.333 CB 1.462 Z: 15 51.769 2.530 1.060 0.914 1.000 0.643 CB 1.878 16 residues pruned to eliminate duplicates Z: 16 27.298 2.129 1.057 0.731 0.800 0.600 CA 1.635 16 residues pruned to eliminate duplicates Z: 7 7.602 1.908 0.334 0.366 1.000 0.667 CA 1.408 Z: 10 20.158 1.987 0.914 0.835 0.889 0.556 CB 1.489 10 residues pruned to eliminate duplicates Z: 7 6.216 1.824 -0.102 0.806 1.000 0.833 CB 1.186 7 residues pruned to eliminate duplicates Z: 14 26.306 2.168 0.815 0.891 0.923 0.692 CB 1.444 12 residues pruned to eliminate duplicates Z: 18 7.606 1.590 0.589 0.380 0.824 0.353 CB 1.007 Z: 7 7.518 1.832 0.706 0.835 1.000 1.000 CB 0.736 7 residues pruned to eliminate duplicates Z: 8 20.436 2.190 0.643 0.824 1.000 0.571 CA 1.620 8 residues pruned to eliminate duplicates Z: 16 43.451 2.448 0.839 0.916 1.000 0.533 CB 1.759 16 residues pruned to eliminate duplicates Z: 8 3.983 1.382 0.600 0.442 0.714 0.429 CB 1.012 Z: 16 35.075 2.471 0.727 0.890 0.867 0.533 CB 1.762 16 residues pruned to eliminate duplicates Z: 7 9.371 1.917 0.179 0.743 1.000 0.500 CA 1.362 7 residues pruned to eliminate duplicates Z: 6 2.383 1.597 0.162 0.612 0.600 0.600 CB 0.861 Z: 18 31.590 2.269 0.813 0.881 0.941 0.471 CB 1.433 18 residues pruned to eliminate duplicates Z: 18 31.883 2.288 0.467 0.877 1.000 0.824 CA 1.674 18 residues pruned to eliminate duplicates Z: 6 2.857 1.712 1.173 0.858 0.800 0.800 CB 0.316 Z: 6 2.847 1.765 0.632 0.444 0.600 0.400 CB 0.780 Z: 13 18.096 1.761 0.701 0.870 1.000 0.667 CB 1.273 10 residues pruned to eliminate duplicates Z: 12 5.276 1.724 0.717 0.278 0.727 0.273 CB 0.950 11 residues pruned to eliminate duplicates Z: 7 11.757 1.905 0.869 0.799 1.000 0.667 CB 1.038 7 residues pruned to eliminate duplicates Z: 6 5.337 1.785 0.203 0.596 0.800 0.600 CA 1.268 Z: 9 2.393 1.352 0.398 0.258 0.875 0.250 CA 0.676 Z: 9 7.667 1.808 0.255 0.436 1.000 0.500 CB 1.276 5 residues pruned to eliminate duplicates Z: 7 4.611 1.784 0.217 0.706 0.833 0.667 CB 0.863 Z: 10 9.863 1.839 0.114 0.782 1.000 0.667 CB 1.252 10 residues pruned to eliminate duplicates Z: 7 4.337 1.607 -0.159 0.475 1.000 1.000 N 1.344 Z: 6 3.911 1.501 0.662 0.306 0.800 0.400 CB 1.088 Z: 9 2.393 1.389 0.463 0.267 0.500 0.500 O 1.086 Z: 21 34.772 2.175 0.881 0.739 0.950 0.500 CB 1.614 17 residues pruned to eliminate duplicates Z: 7 10.578 1.862 0.397 0.690 1.000 0.833 N 1.395 7 residues pruned to eliminate duplicates Z: 6 3.686 1.469 0.253 0.594 0.800 0.400 N 1.023 Z: 6 6.164 1.924 0.261 0.825 1.000 0.800 CB 0.858 6 residues pruned to eliminate duplicates Z: 6 3.660 1.649 0.980 0.572 0.800 0.400 CB 0.585 6 1.363 1.548 -0.192 0.288 0.600 0.600 CB 1.030 ? Z: 6 5.333 1.618 0.006 0.693 1.000 0.400 CB 1.228 Z: 8 8.373 1.816 0.637 0.479 0.857 0.286 CB 1.268 Z: 6 6.635 1.672 0.342 0.832 1.000 0.800 CB 0.993 6 residues pruned to eliminate duplicates Z: 6 7.773 1.649 0.495 0.852 1.000 1.000 CB 1.043 Z: 6 2.973 1.453 0.708 0.567 1.000 0.600 CB 0.502 Z: 12 7.028 1.830 0.299 0.341 0.727 0.364 CB 1.457 12 residues pruned to eliminate duplicates Z: 7 8.319 1.834 0.480 0.719 1.000 0.500 CB 1.027 10 residues pruned to eliminate duplicates Z: 8 6.484 1.298 0.533 0.784 1.000 0.714 N 0.959 Z: 15 27.846 2.278 0.666 0.751 1.000 0.571 CA 1.568 15 residues pruned to eliminate duplicates Z: 8 2.039 1.075 0.141 0.401 0.857 0.571 CA 0.814 6 1.844 1.634 0.333 0.184 0.600 0.600 CB 0.923 ? Z: 10 2.455 1.424 0.524 0.155 0.556 0.444 N 1.036 Z: 9 8.091 1.727 0.347 0.861 1.000 1.000 CB 0.904 9 residues pruned to eliminate duplicates Z: 7 4.477 1.720 0.150 0.371 0.833 0.333 O 1.273 Z: 12 12.763 1.629 0.750 0.728 0.909 0.455 CA 1.209 Z: 7 4.276 1.640 1.274 0.808 0.833 0.667 CB 0.429 6 1.476 1.273 0.694 0.299 0.600 0.400 CB 0.639 ? Z: 7 3.536 1.129 0.594 0.592 0.833 0.500 CB 0.881 Z: 7 3.593 1.513 0.407 0.565 0.667 0.333 N 0.971 6 0.758 1.031 0.476 0.100 0.800 0.400 C 0.464 ? Z: 6 3.493 1.278 0.145 0.632 1.000 0.800 O 0.944 Z: 13 8.573 1.807 0.599 0.561 0.833 0.500 CB 0.969 Z: 8 3.282 1.354 0.133 0.355 1.000 0.429 CB 0.946 6 1.617 1.052 0.488 0.445 0.600 0.400 N 0.815 ? Z: 10 2.862 1.214 0.280 0.408 0.778 0.444 CB 0.870 6 0.855 1.443 0.797 0.310 0.600 0.600 CB 0.303 ? Z: 6 2.288 1.146 0.608 0.307 0.800 0.400 O 0.860 Z: 8 2.578 1.474 0.153 0.754 1.000 0.714 CB 0.457 6 residues pruned to eliminate duplicates 8 1.746 1.449 0.630 0.279 0.429 0.286 C 0.837 ? Z: 7 2.772 1.588 0.632 0.250 0.500 0.500 CB 1.165 Z: 6 3.152 1.551 0.528 0.246 0.800 0.400 CA 0.997 Z: 20 21.534 2.191 0.752 0.535 0.842 0.421 CA 1.476 26 residues pruned to eliminate duplicates 6 1.422 1.150 0.480 0.411 0.600 0.600 CB 0.683 ? Z: 7 3.661 1.412 0.862 0.383 0.833 0.500 CB 0.773 Z: 6 3.063 1.465 0.923 0.103 0.800 0.600 N 1.009 Z: 7 2.415 1.308 0.469 0.345 0.667 0.500 N 0.910 6 1.511 1.263 0.534 0.560 0.800 0.400 N 0.411 ? Z: 9 3.761 1.319 0.558 0.396 0.875 0.625 CB 0.826 Z: 10 5.685 1.684 0.614 0.204 0.778 0.222 N 1.273 Using tripeptides from previous cycle as seeds Z: 18 6.315 1.567 0.698 0.135 0.706 0.176 N 1.283 7 residues pruned to eliminate duplicates Z: 8 2.597 1.587 0.158 0.458 0.714 0.429 CB 0.781 6 residues pruned to eliminate duplicates Z: 6 4.016 1.659 0.624 0.422 0.800 0.600 CB 0.904 Z: 6 3.657 1.720 -0.029 0.360 1.000 0.600 CA 1.139 6 residues pruned to eliminate duplicates Z: 8 2.439 1.873 -0.103 0.124 0.857 0.143 CB 1.026 Z: 9 7.472 1.793 0.803 0.783 0.875 0.625 CB 0.728 11 residues pruned to eliminate duplicates Z: 8 6.695 1.997 0.484 0.729 0.714 0.429 CB 0.972 8 residues pruned to eliminate duplicates Z: 8 4.113 1.749 0.877 0.501 0.571 0.571 CB 0.828 8 residues pruned to eliminate duplicates Z: 9 4.542 1.739 0.635 0.591 0.625 0.500 CB 0.829 9 residues pruned to eliminate duplicates Z: 10 4.267 1.661 0.346 0.543 1.000 0.444 CB 0.610 10 residues pruned to eliminate duplicates Z: 10 7.252 1.759 0.423 0.583 0.889 0.556 CB 1.003 10 residues pruned to eliminate duplicates Z: 11 11.629 1.748 0.148 0.828 1.000 0.800 CB 1.380 11 residues pruned to eliminate duplicates Z: 11 10.898 1.978 0.241 0.762 1.000 0.600 CB 1.113 11 residues pruned to eliminate duplicates Z: 13 9.155 1.847 0.527 0.582 0.750 0.417 CB 1.154 13 residues pruned to eliminate duplicates Z: 13 12.241 1.849 0.664 0.613 0.833 0.333 CB 1.239 11 residues pruned to eliminate duplicates Z: 9 10.892 2.046 0.365 0.853 1.000 0.750 CB 1.020 9 residues pruned to eliminate duplicates Z: 11 10.688 1.996 0.119 0.763 1.000 0.700 CB 1.197 11 residues pruned to eliminate duplicates Z: 14 16.337 2.139 0.930 0.631 0.692 0.538 N 1.402 14 residues pruned to eliminate duplicates Z: 6 7.591 2.212 0.982 0.453 0.800 0.600 CB 1.016 6 residues pruned to eliminate duplicates Z: 7 9.882 2.208 0.757 0.542 0.667 0.667 CB 1.497 14 residues pruned to eliminate duplicates Z: 13 12.577 1.853 0.716 0.563 0.833 0.583 CB 1.289 11 residues pruned to eliminate duplicates Z: 15 27.202 2.238 0.444 0.859 1.000 0.643 CB 1.655 17 residues pruned to eliminate duplicates Z: 14 20.719 2.025 0.867 0.726 0.769 0.462 N 1.612 14 residues pruned to eliminate duplicates Z: 17 15.810 1.917 0.481 0.644 0.812 0.375 CB 1.498 17 residues pruned to eliminate duplicates Z: 14 17.845 2.337 0.552 0.688 0.692 0.615 CB 1.659 14 residues pruned to eliminate duplicates Z: 17 12.817 1.938 0.615 0.505 0.750 0.312 CB 1.358 17 residues pruned to eliminate duplicates Z: 14 15.595 2.077 0.763 0.429 0.923 0.462 N 1.378 14 residues pruned to eliminate duplicates Z: 11 12.914 2.038 0.692 0.605 0.700 0.400 CB 1.531 9 residues pruned to eliminate duplicates Z: 8 20.035 2.202 0.536 0.737 1.000 0.571 CA 1.811 9 residues pruned to eliminate duplicates Z: 14 33.288 2.356 0.806 0.750 1.000 0.538 CB 1.736 15 residues pruned to eliminate duplicates Z: 8 26.804 2.356 0.797 0.747 1.000 0.714 CA 1.918 8 residues pruned to eliminate duplicates Z: 9 8.374 1.609 0.426 0.779 1.000 0.625 CB 1.009 8 residues pruned to eliminate duplicates Z: 6 9.560 1.766 0.643 0.783 1.000 0.600 CA 1.149 6 residues pruned to eliminate duplicates Z: 6 2.726 1.475 0.193 0.441 0.800 0.400 CA 0.920 6 residues pruned to eliminate duplicates Z: 10 8.316 1.676 0.512 0.587 0.889 0.444 CB 1.131 9 residues pruned to eliminate duplicates Z: 6 9.451 1.746 0.630 0.731 1.000 0.000 CB 1.206 6 residues pruned to eliminate duplicates Z: 8 9.330 1.892 0.352 0.603 1.000 0.571 N 1.250 7 residues pruned to eliminate duplicates Z: 8 6.013 1.693 0.234 0.674 0.857 0.429 CA 1.081 8 residues pruned to eliminate duplicates Z: 8 8.762 1.858 0.509 0.467 0.857 0.429 CA 1.426 8 residues pruned to eliminate duplicates Z: 9 9.382 1.689 0.556 0.722 0.750 0.625 CB 1.377 9 residues pruned to eliminate duplicates Z: 6 8.868 1.874 0.442 0.809 1.000 0.800 N 1.121 6 residues pruned to eliminate duplicates Z: 10 6.471 1.621 0.404 0.384 0.889 0.889 N 1.206 7 residues pruned to eliminate duplicates Z: 6 4.267 1.593 0.475 0.394 0.800 0.800 O 1.135 6 residues pruned to eliminate duplicates Z: 11 3.137 1.689 0.154 0.165 0.600 0.400 N 1.275 11 residues pruned to eliminate duplicates Z: 14 4.280 1.737 0.078 0.214 0.615 0.385 CA 1.442 13 residues pruned to eliminate duplicates Z: 7 5.867 1.731 0.536 0.519 0.833 0.667 CA 1.061 8 residues pruned to eliminate duplicates Z: 10 19.881 2.022 0.961 0.766 0.889 0.222 CB 1.486 10 residues pruned to eliminate duplicates Z: 8 20.094 2.095 1.046 0.668 1.000 0.429 CA 1.516 8 residues pruned to eliminate duplicates Z: 12 8.489 1.825 0.913 0.344 0.727 0.000 CB 1.195 12 residues pruned to eliminate duplicates Z: 9 14.106 2.058 1.178 0.540 0.875 0.125 CB 1.223 9 residues pruned to eliminate duplicates Z: 8 15.656 2.207 1.042 0.592 0.857 0.143 CB 1.403 8 residues pruned to eliminate duplicates Z: 9 11.485 2.106 1.077 0.582 0.750 0.125 CB 1.144 9 residues pruned to eliminate duplicates Z: 11 15.664 2.402 0.309 0.469 1.000 0.500 CA 1.625 11 residues pruned to eliminate duplicates Z: 20 25.215 2.197 0.361 0.779 0.895 0.684 CB 1.690 20 residues pruned to eliminate duplicates Z: 13 14.957 2.253 0.523 0.347 0.833 0.417 CA 1.782 13 residues pruned to eliminate duplicates Z: 21 18.111 2.197 0.436 0.502 0.950 0.450 CB 1.349 21 residues pruned to eliminate duplicates Z: 13 13.091 2.215 0.467 0.397 0.833 0.417 CB 1.555 13 residues pruned to eliminate duplicates Z: 17 44.806 2.377 1.063 0.878 1.000 0.438 CA 1.657 17 residues pruned to eliminate duplicates Z: 21 34.265 2.313 0.713 0.824 0.850 0.350 CA 1.718 21 residues pruned to eliminate duplicates Z: 21 36.102 2.337 0.799 0.788 0.950 0.500 CB 1.568 21 residues pruned to eliminate duplicates Z: 24 29.400 2.244 0.571 0.679 0.870 0.391 CB 1.697 24 residues pruned to eliminate duplicates Z: 18 38.372 2.339 0.863 0.848 0.941 0.353 CB 1.684 18 residues pruned to eliminate duplicates Z: 21 38.223 2.391 0.913 0.730 0.900 0.500 CB 1.688 21 residues pruned to eliminate duplicates Z: 17 39.810 2.427 0.854 0.864 0.938 0.500 CB 1.729 17 residues pruned to eliminate duplicates Z: 18 32.459 2.347 0.866 0.868 0.882 0.412 CB 1.490 18 residues pruned to eliminate duplicates Z: 18 40.609 2.354 1.059 0.829 0.941 0.412 CB 1.624 18 residues pruned to eliminate duplicates Z: 18 8.992 1.812 0.429 0.304 0.824 0.471 CB 1.273 8 residues pruned to eliminate duplicates Z: 19 36.300 2.323 0.892 0.873 0.889 0.611 CB 1.595 29 residues pruned to eliminate duplicates Z: 16 43.987 2.461 0.899 0.912 0.933 0.533 CB 1.843 16 residues pruned to eliminate duplicates Z: 19 40.529 2.286 0.976 0.922 0.944 0.500 CB 1.575 19 residues pruned to eliminate duplicates 6 1.028 1.390 0.311 0.199 0.400 0.200 O 0.903 ? Z: 6 4.978 1.320 0.453 0.508 1.000 0.000 N 1.152 170 residues left after pruning, divided into chains as follows: A: 11 B: 10 C: 8 D: 8 E: 7 F: 6 G: 8 H: 9 I: 7 J: 8 K: 15 L: 16 M: 9 N: 13 O: 6 P: 23 Q: 6 CC for partial structure against native data = 14.35 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.453, Connect. = 0.632 for dens.mod. cycle 1 = 0.300, Contrast = 0.525, Connect. = 0.660 for dens.mod. cycle 2 = 0.300, Contrast = 0.574, Connect. = 0.699 for dens.mod. cycle 3 = 0.300, Contrast = 0.575, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.574, Connect. = 0.715 for dens.mod. cycle 5 = 0.300, Contrast = 0.571, Connect. = 0.720 for dens.mod. cycle 6 = 0.300, Contrast = 0.570, Connect. = 0.723 for dens.mod. cycle 7 = 0.300, Contrast = 0.568, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.567, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.565, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3270 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 602 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 36.004 2.374 0.811 0.863 1.000 0.444 CB 1.449 B: 13 19.390 2.260 0.357 0.835 0.917 0.833 CA 1.491 13 residues pruned to eliminate duplicates C: 17 27.185 2.243 0.553 0.789 0.938 0.500 CB 1.615 D: 9 19.620 2.116 0.669 0.808 1.000 0.875 CA 1.502 9 residues pruned to eliminate duplicates E: 19 31.257 2.315 0.515 0.899 0.889 0.889 CA 1.689 19 residues pruned to eliminate duplicates F: 16 24.197 2.163 0.792 0.672 0.867 0.533 CB 1.587 16 residues pruned to eliminate duplicates G: 10 22.073 2.111 1.059 0.762 1.000 0.556 CB 1.342 H: 18 24.710 2.398 0.582 0.804 0.765 0.588 CB 1.584 18 residues pruned to eliminate duplicates I: 14 22.158 2.312 0.486 0.720 0.923 0.538 CB 1.588 14 residues pruned to eliminate duplicates J: 18 35.668 2.332 0.663 0.876 0.941 0.412 N 1.721 18 residues pruned to eliminate duplicates K: 11 15.869 1.960 0.299 0.821 1.000 0.700 CB 1.492 L: 11 5.677 1.940 0.152 0.368 0.700 0.600 CB 1.322 M: 12 16.709 2.028 0.720 0.803 0.818 0.545 CB 1.356 12 residues pruned to eliminate duplicates N: 17 5.610 1.859 0.159 0.336 0.688 0.312 CB 1.132 10 residues pruned to eliminate duplicates O: 9 13.218 2.157 0.386 0.663 0.875 0.750 CB 1.536 9 residues pruned to eliminate duplicates P: 8 10.346 2.047 0.773 0.720 0.857 0.286 CB 1.030 8 residues pruned to eliminate duplicates Q: 9 20.495 2.186 0.844 0.736 0.875 0.625 CA 1.662 9 residues pruned to eliminate duplicates R: 18 41.371 2.378 0.743 0.908 1.000 0.706 CB 1.719 19 residues pruned to eliminate duplicates S: 20 31.962 2.308 0.580 0.873 0.895 0.474 CA 1.637 20 residues pruned to eliminate duplicates T: 8 19.597 2.361 0.453 0.787 1.000 0.857 CB 1.677 8 residues pruned to eliminate duplicates U: 6 6.379 2.062 0.740 0.318 0.600 0.400 N 1.621 V: 7 5.570 1.846 0.175 0.358 1.000 0.500 N 1.222 W: 15 18.558 1.903 0.725 0.772 1.000 0.643 CA 1.187 15 residues pruned to eliminate duplicates X: 8 6.875 1.780 0.216 0.710 0.714 0.429 N 1.388 8 residues pruned to eliminate duplicates Y: 8 6.332 1.661 0.228 0.424 1.000 0.429 CB 1.269 Z: 10 20.563 2.077 0.823 0.797 1.000 0.667 CA 1.396 10 residues pruned to eliminate duplicates Z: 6 2.747 1.273 0.163 0.473 0.800 0.400 CA 1.066 Z: 19 38.534 2.303 0.655 0.905 1.000 0.667 CA 1.696 19 residues pruned to eliminate duplicates Z: 19 43.024 2.265 0.985 0.891 1.000 0.556 N 1.621 18 residues pruned to eliminate duplicates Z: 17 19.614 1.992 0.525 0.763 0.938 0.500 CB 1.363 17 residues pruned to eliminate duplicates Z: 18 37.119 2.420 0.941 0.862 0.882 0.412 CB 1.595 18 residues pruned to eliminate duplicates Z: 10 6.214 1.857 0.367 0.367 0.778 0.333 CB 1.211 Z: 19 37.399 2.272 0.824 0.887 0.944 0.500 CB 1.623 19 residues pruned to eliminate duplicates 6 1.329 1.825 0.125 0.754 0.800 0.600 CB 0.289 ? Z: 9 18.348 2.213 0.880 0.821 0.875 0.625 CA 1.349 9 residues pruned to eliminate duplicates Z: 20 33.071 2.224 0.654 0.872 0.947 0.526 CB 1.586 20 residues pruned to eliminate duplicates Z: 17 35.208 2.121 0.872 0.904 1.000 0.812 CA 1.579 17 residues pruned to eliminate duplicates Z: 8 9.399 1.782 0.474 0.767 0.857 0.714 CB 1.246 Z: 17 32.206 2.341 0.925 0.851 0.938 0.375 CB 1.411 17 residues pruned to eliminate duplicates Z: 7 6.468 2.128 0.274 0.807 0.833 0.833 CB 0.894 Z: 7 15.142 2.378 0.562 0.789 0.667 0.333 CB 1.937 7 residues pruned to eliminate duplicates Z: 6 10.825 1.753 0.995 0.802 1.000 0.600 CB 1.064 Z: 9 5.967 1.722 0.514 0.599 0.875 0.250 CB 0.841 Z: 7 4.278 1.470 0.216 0.359 1.000 0.667 CB 1.137 Z: 7 4.427 1.460 0.598 0.345 1.000 0.667 N 0.916 Z: 8 13.776 1.880 0.770 0.887 0.857 0.429 N 1.317 8 residues pruned to eliminate duplicates Z: 6 6.810 1.944 -0.108 0.570 1.000 0.600 CA 1.641 Z: 11 14.913 2.012 0.473 0.750 0.900 0.800 CB 1.414 11 residues pruned to eliminate duplicates Z: 9 14.482 2.040 0.493 0.759 0.875 0.375 CA 1.525 9 residues pruned to eliminate duplicates Z: 7 5.626 1.906 -0.137 0.387 1.000 0.833 CB 1.573 Z: 12 4.595 1.757 0.454 0.277 0.818 0.364 CB 0.853 12 residues pruned to eliminate duplicates Z: 7 8.935 1.926 0.813 0.502 0.667 0.500 N 1.564 7 residues pruned to eliminate duplicates Z: 12 14.623 1.740 0.245 0.870 1.000 0.636 CB 1.486 30 residues pruned to eliminate duplicates Z: 10 10.204 1.770 0.298 0.789 0.889 0.778 CA 1.292 Z: 10 19.363 1.908 0.800 0.788 1.000 0.667 CB 1.458 10 residues pruned to eliminate duplicates Z: 6 6.081 1.448 0.741 0.613 1.000 0.600 CA 0.969 Z: 9 19.311 2.134 0.688 0.827 0.875 0.500 CA 1.632 9 residues pruned to eliminate duplicates Z: 17 31.623 2.432 0.593 0.884 0.875 0.625 CB 1.685 17 residues pruned to eliminate duplicates Z: 9 4.159 1.572 0.008 0.450 1.000 0.625 CB 0.977 Z: 17 22.728 2.123 0.668 0.759 0.875 0.375 CB 1.457 16 residues pruned to eliminate duplicates Z: 13 5.318 1.593 0.624 0.348 0.750 0.250 CB 0.933 Z: 7 10.800 2.088 0.561 0.707 0.833 0.500 CA 1.345 14 residues pruned to eliminate duplicates Z: 8 18.973 2.140 0.513 0.868 1.000 0.714 CB 1.619 8 residues pruned to eliminate duplicates Z: 11 4.178 1.690 -0.005 0.246 0.800 0.300 CB 1.318 Z: 7 5.353 1.682 0.080 0.450 1.000 0.500 CB 1.266 Z: 12 15.427 1.872 0.484 0.766 1.000 0.727 CA 1.322 10 residues pruned to eliminate duplicates Z: 14 19.076 1.870 0.684 0.769 0.923 0.538 CB 1.435 18 residues pruned to eliminate duplicates Z: 8 5.772 1.676 0.257 0.526 0.857 0.714 N 1.178 6 residues pruned to eliminate duplicates Z: 8 6.439 1.935 0.226 0.608 0.714 0.429 CB 1.296 8 residues pruned to eliminate duplicates Z: 9 3.499 1.701 0.072 0.431 0.750 0.375 CB 0.972 8 residues pruned to eliminate duplicates Z: 7 2.278 1.418 0.319 0.426 0.667 0.500 CB 0.805 Z: 9 11.198 1.760 0.735 0.803 0.875 0.750 CB 1.137 9 residues pruned to eliminate duplicates Z: 6 3.517 1.713 0.647 0.587 0.800 0.600 CB 0.641 6 residues pruned to eliminate duplicates Z: 7 5.059 1.588 0.319 0.399 1.000 0.833 CB 1.097 7 residues pruned to eliminate duplicates Z: 10 3.893 1.346 0.282 0.370 0.889 0.667 CB 0.973 Z: 7 3.662 1.542 0.318 0.419 0.833 0.667 CB 0.960 7 residues pruned to eliminate duplicates Z: 6 4.468 1.580 0.645 0.285 0.800 0.600 O 1.225 Z: 14 12.408 1.982 0.412 0.533 0.769 0.308 CB 1.548 14 residues pruned to eliminate duplicates Z: 6 4.655 1.735 0.749 0.649 0.800 0.600 CB 0.746 Z: 8 4.606 1.686 0.203 0.455 0.857 0.429 CB 1.049 Z: 8 7.066 1.718 0.492 0.820 1.000 1.000 CB 0.789 Z: 7 3.619 1.677 0.589 0.404 0.833 0.500 CB 0.736 7 1.915 1.575 0.245 0.083 0.833 0.500 CB 0.820 ? Z: 8 4.111 1.491 0.431 0.260 1.000 0.571 CB 0.957 Z: 7 2.765 1.640 -0.148 0.739 0.833 0.667 CB 0.783 5 residues pruned to eliminate duplicates Z: 10 8.282 1.720 0.231 0.387 1.000 0.333 CA 1.469 11 residues pruned to eliminate duplicates Z: 9 3.709 1.462 0.244 0.478 0.875 0.625 CB 0.843 Z: 7 2.537 1.643 -0.165 0.395 0.833 0.667 CB 1.012 13 residues pruned to eliminate duplicates 7 1.869 1.173 0.848 0.395 0.667 0.333 CB 0.590 ? Z: 8 14.470 1.933 0.504 0.869 1.000 0.857 CB 1.375 8 residues pruned to eliminate duplicates Z: 8 7.353 1.602 1.240 0.806 0.857 0.857 CB 0.692 Z: 9 2.975 1.570 0.298 0.216 0.750 0.500 CB 0.962 Z: 8 2.986 1.709 0.873 0.260 0.429 0.429 N 1.083 8 residues pruned to eliminate duplicates Z: 9 15.021 2.010 0.586 0.721 0.875 0.375 CB 1.559 9 residues pruned to eliminate duplicates Z: 8 7.604 1.600 0.525 0.560 0.857 0.143 N 1.297 7 residues pruned to eliminate duplicates Z: 11 10.610 1.853 0.254 0.817 0.900 0.600 CB 1.218 11 residues pruned to eliminate duplicates Z: 19 8.419 1.756 0.400 0.365 0.778 0.444 N 1.199 17 residues pruned to eliminate duplicates Z: 11 4.668 1.444 0.668 0.550 0.700 0.300 N 0.834 7 0.887 1.514 -0.162 0.260 0.500 0.333 CB 0.751 ? Z: 7 2.173 1.314 0.325 0.483 0.667 0.500 CA 0.777 7 residues pruned to eliminate duplicates Z: 8 4.146 1.314 0.593 0.375 0.857 0.571 CA 0.999 6 residues pruned to eliminate duplicates Z: 6 3.649 1.214 0.564 0.809 1.000 0.600 CB 0.656 Z: 9 13.155 1.952 0.506 0.823 0.875 0.875 CB 1.367 8 residues pruned to eliminate duplicates Z: 16 9.873 1.966 0.496 0.406 0.733 0.333 CB 1.304 16 residues pruned to eliminate duplicates Z: 7 5.657 1.374 1.031 0.459 0.833 0.500 N 1.035 7 1.447 1.421 0.390 0.272 0.667 0.500 CB 0.581 ? Z: 9 3.807 1.716 0.737 0.266 0.625 0.500 CB 0.943 Z: 7 2.098 1.493 -0.227 0.245 0.833 0.500 O 1.195 7 residues pruned to eliminate duplicates Z: 9 10.014 1.805 0.482 0.760 1.000 0.750 CB 1.051 10 residues pruned to eliminate duplicates Z: 6 3.193 1.636 0.446 0.833 1.000 0.400 CB 0.453 Z: 6 3.720 1.504 0.432 0.406 0.800 0.600 CB 1.066 Z: 7 5.729 1.669 0.113 0.776 0.833 0.667 N 1.183 7 residues pruned to eliminate duplicates Z: 6 3.788 1.405 0.105 0.598 1.000 0.600 CB 0.994 5 residues pruned to eliminate duplicates Z: 22 44.076 2.480 0.687 0.707 1.000 0.476 CA 1.905 27 residues pruned to eliminate duplicates 6 1.967 1.469 0.525 0.255 0.600 0.200 CB 0.866 ? Z: 6 5.498 1.594 0.735 0.406 0.800 0.400 CB 1.226 7 1.775 1.386 0.413 0.377 0.667 0.500 N 0.633 ? Z: 9 19.261 2.196 0.752 0.830 0.875 0.250 CB 1.521 9 residues pruned to eliminate duplicates Z: 7 3.734 1.924 -0.241 0.507 1.000 0.667 CB 1.037 7 residues pruned to eliminate duplicates Z: 6 2.661 1.488 0.121 0.450 0.800 0.600 C 0.939 Z: 6 2.772 1.375 0.466 0.519 0.800 0.400 CB 0.754 7 1.484 1.220 0.366 0.480 0.667 0.500 N 0.557 ? Z: 10 3.781 1.251 0.411 0.216 0.889 0.667 CB 1.121 Z: 9 2.053 1.228 0.112 0.458 0.875 0.500 CB 0.634 Z: 6 2.837 1.417 0.148 0.292 0.800 0.400 CA 1.232 Z: 11 10.408 2.021 0.135 0.627 0.900 0.700 CA 1.415 11 residues pruned to eliminate duplicates Z: 7 9.198 1.906 0.274 0.687 1.000 0.667 CB 1.303 7 residues pruned to eliminate duplicates Z: 7 3.019 1.363 0.234 0.702 0.833 0.833 CA 0.732 Z: 6 5.422 1.743 0.165 0.775 0.800 0.800 CA 1.171 7 0.786 1.331 -0.215 0.583 1.000 0.333 CB 0.283 ? Z: 6 3.270 1.335 0.251 0.410 1.000 0.600 CB 0.962 9 residues pruned to eliminate duplicates Z: 8 2.202 1.496 0.540 0.281 0.714 0.571 CB 0.648 Z: 11 11.899 1.983 0.459 0.484 0.900 0.500 CA 1.467 11 residues pruned to eliminate duplicates Z: 6 3.229 1.884 0.182 0.297 0.600 0.600 CB 1.356 Z: 8 2.792 1.451 0.348 0.295 0.714 0.571 CB 0.950 Z: 7 3.684 1.356 0.502 0.405 0.833 0.333 N 0.979 10 1.672 1.474 0.552 0.176 0.333 0.333 N 1.081 ? Z: 10 11.465 2.003 0.594 0.826 0.778 0.444 CB 1.161 10 residues pruned to eliminate duplicates Z: 6 2.439 1.360 0.192 0.407 0.800 0.600 O 0.927 6 1.240 1.593 0.075 0.167 0.800 0.400 CB 0.607 ? Z: 7 3.173 1.362 0.410 0.462 0.833 0.500 CB 0.842 Z: 15 14.246 1.925 0.453 0.587 0.857 0.357 CB 1.461 15 residues pruned to eliminate duplicates Z: 6 4.522 1.419 0.278 0.674 1.000 0.800 N 0.950 Z: 6 2.676 1.595 0.374 0.296 0.600 0.600 N 1.143 Z: 9 5.071 1.600 0.355 0.482 1.000 0.375 CB 0.842 Z: 9 3.339 1.282 0.964 0.355 0.750 0.250 N 0.731 Z: 17 7.660 1.849 0.363 0.343 0.688 0.375 CB 1.311 17 residues pruned to eliminate duplicates Z: 6 4.911 2.022 0.872 0.481 0.600 0.200 N 0.986 Z: 6 2.793 1.474 0.199 0.465 0.800 0.800 CA 0.916 Z: 18 27.859 2.288 0.780 0.663 0.824 0.235 N 1.732 18 residues pruned to eliminate duplicates Z: 7 4.025 1.348 0.614 0.307 0.833 0.333 O 1.124 Z: 6 3.792 1.119 0.850 0.657 1.000 0.800 CB 0.708 Z: 8 3.035 1.269 0.627 0.616 0.857 0.714 CB 0.581 Z: 11 2.893 1.416 0.557 0.214 0.700 0.500 CB 0.830 Z: 11 4.583 1.537 0.432 0.730 0.900 0.700 CB 0.595 11 residues pruned to eliminate duplicates Z: 7 10.884 2.166 0.460 0.658 0.833 0.667 CA 1.457 6 1.451 0.981 0.813 0.294 0.800 0.600 N 0.575 ? Z: 8 6.762 1.930 0.252 0.465 0.714 0.571 N 1.533 6 residues pruned to eliminate duplicates Z: 7 2.157 1.084 0.362 0.410 1.000 0.667 CB 0.656 Z: 6 2.929 1.135 0.442 0.607 1.000 0.800 CA 0.723 Z: 11 4.414 1.480 0.503 0.397 0.600 0.300 CB 1.167 Z: 9 4.550 1.416 0.715 0.413 0.750 0.250 C 0.968 Z: 6 4.157 1.455 0.726 0.607 0.800 0.400 CB 0.836 Using tripeptides from previous cycle as seeds Z: 7 4.141 1.392 0.620 0.404 0.833 0.500 CA 0.995 Z: 8 7.129 1.819 -0.058 0.510 1.000 0.571 CB 1.557 19 residues pruned to eliminate duplicates Z: 9 18.072 2.094 0.647 0.749 1.000 0.500 CB 1.483 9 residues pruned to eliminate duplicates Z: 10 20.485 2.164 0.937 0.761 0.889 0.000 CA 1.454 10 residues pruned to eliminate duplicates Z: 9 10.610 2.063 0.509 0.614 0.875 0.250 CB 1.236 9 residues pruned to eliminate duplicates Z: 9 21.658 2.144 1.053 0.801 0.875 0.375 CA 1.528 10 residues pruned to eliminate duplicates Z: 9 24.689 2.134 0.973 0.768 1.000 0.375 CA 1.634 9 residues pruned to eliminate duplicates Z: 9 20.336 2.220 1.047 0.686 0.875 0.125 CB 1.524 9 residues pruned to eliminate duplicates Z: 9 17.920 2.242 1.009 0.661 0.750 0.250 CB 1.615 9 residues pruned to eliminate duplicates Z: 9 21.893 2.102 1.054 0.753 0.875 0.250 CA 1.635 9 residues pruned to eliminate duplicates Z: 8 7.439 1.934 0.118 0.462 0.857 0.714 N 1.577 8 residues pruned to eliminate duplicates Z: 6 5.073 1.847 -0.093 0.469 1.000 0.600 CA 1.399 6 residues pruned to eliminate duplicates Z: 6 4.475 1.575 0.155 0.349 1.000 0.200 CB 1.295 6 residues pruned to eliminate duplicates Z: 8 5.865 1.764 0.322 0.230 0.857 0.286 N 1.519 8 residues pruned to eliminate duplicates Z: 10 7.519 1.759 0.148 0.405 0.889 0.444 CA 1.543 10 residues pruned to eliminate duplicates Z: 7 6.761 1.956 0.189 0.247 1.000 0.500 CB 1.589 7 residues pruned to eliminate duplicates Z: 10 11.343 1.958 0.576 0.405 0.889 0.444 CB 1.523 10 residues pruned to eliminate duplicates Z: 6 6.815 1.862 0.763 0.249 1.000 0.200 CB 1.239 6 residues pruned to eliminate duplicates 6 1.771 2.015 0.277 0.212 0.600 0.200 CB 0.720 ? Z: 10 5.101 1.844 0.466 0.362 0.667 0.667 CB 1.094 10 residues pruned to eliminate duplicates Z: 9 7.699 1.951 0.343 0.346 0.875 0.625 N 1.403 9 residues pruned to eliminate duplicates Z: 9 6.843 1.929 0.528 0.322 0.625 0.375 N 1.598 8 residues pruned to eliminate duplicates Z: 6 7.863 1.851 0.781 0.370 1.000 0.400 CA 1.226 Z: 6 2.701 1.437 0.117 0.477 1.000 0.800 N 0.770 4 residues pruned to eliminate duplicates Z: 7 14.115 1.974 0.676 0.800 1.000 0.500 CB 1.340 8 residues pruned to eliminate duplicates Z: 6 7.555 1.706 0.760 0.739 0.800 0.600 CA 1.135 6 residues pruned to eliminate duplicates Z: 8 11.232 1.906 0.554 0.693 1.000 0.714 CB 1.201 8 residues pruned to eliminate duplicates Z: 8 13.907 1.992 0.784 0.778 1.000 0.714 CB 1.157 8 residues pruned to eliminate duplicates Z: 7 11.588 1.772 0.649 0.793 1.000 0.667 N 1.252 7 residues pruned to eliminate duplicates Z: 10 7.109 1.747 0.446 0.688 0.889 0.444 CB 0.888 10 residues pruned to eliminate duplicates Z: 13 12.412 1.869 0.414 0.622 0.917 0.583 CB 1.318 13 residues pruned to eliminate duplicates Z: 14 9.150 1.763 0.586 0.391 0.769 0.385 CB 1.325 14 residues pruned to eliminate duplicates Z: 14 6.808 1.703 0.260 0.410 0.769 0.462 CB 1.256 14 residues pruned to eliminate duplicates Z: 13 9.892 1.874 0.320 0.559 0.833 0.417 CB 1.309 13 residues pruned to eliminate duplicates Z: 9 7.039 1.777 0.395 0.420 0.875 0.375 N 1.248 11 residues pruned to eliminate duplicates Z: 11 14.850 1.964 0.421 0.840 1.000 0.800 CB 1.256 11 residues pruned to eliminate duplicates Z: 12 14.657 1.986 0.546 0.745 1.000 0.636 CB 1.156 12 residues pruned to eliminate duplicates Z: 15 17.687 1.911 0.834 0.748 1.000 0.214 CB 1.080 15 residues pruned to eliminate duplicates Z: 13 17.927 2.027 0.503 0.823 0.917 0.667 CB 1.400 13 residues pruned to eliminate duplicates Z: 14 10.171 1.748 0.860 0.489 0.769 0.385 CB 1.140 14 residues pruned to eliminate duplicates Z: 6 8.102 1.842 0.781 0.584 0.800 0.200 CA 1.273 6 residues pruned to eliminate duplicates Z: 15 12.106 1.774 0.618 0.516 0.857 0.286 CB 1.294 14 residues pruned to eliminate duplicates Z: 9 14.995 1.801 0.907 0.749 0.875 0.250 CB 1.413 9 residues pruned to eliminate duplicates Z: 10 20.873 2.041 0.521 0.827 1.000 0.778 CB 1.689 9 residues pruned to eliminate duplicates Z: 7 13.640 2.170 0.188 0.822 1.000 0.833 CB 1.634 7 residues pruned to eliminate duplicates Z: 14 24.516 2.282 0.571 0.798 0.846 0.538 N 1.727 14 residues pruned to eliminate duplicates Z: 13 8.177 1.911 0.451 0.478 0.667 0.333 CB 1.306 13 residues pruned to eliminate duplicates Z: 15 21.735 2.192 0.367 0.753 0.929 0.429 CB 1.666 15 residues pruned to eliminate duplicates Z: 16 25.284 2.261 0.483 0.856 0.933 0.400 CB 1.538 16 residues pruned to eliminate duplicates Z: 19 23.293 2.121 0.670 0.614 0.889 0.222 N 1.565 19 residues pruned to eliminate duplicates Z: 19 21.432 2.129 0.577 0.647 0.833 0.444 CB 1.575 19 residues pruned to eliminate duplicates Z: 15 24.969 2.307 0.535 0.768 0.929 0.714 CB 1.601 15 residues pruned to eliminate duplicates Z: 10 11.314 2.235 0.232 0.548 0.778 0.333 CA 1.681 10 residues pruned to eliminate duplicates Z: 10 13.309 2.212 0.280 0.683 0.889 0.556 CA 1.490 10 residues pruned to eliminate duplicates Z: 14 27.240 2.343 0.492 0.698 1.000 0.308 CA 1.805 14 residues pruned to eliminate duplicates Z: 17 18.730 2.212 0.474 0.522 0.812 0.312 N 1.729 17 residues pruned to eliminate duplicates Z: 10 23.086 2.294 0.743 0.685 0.889 0.444 CA 1.827 10 residues pruned to eliminate duplicates Z: 10 5.095 1.668 0.221 0.574 0.778 0.444 CB 0.999 10 residues pruned to eliminate duplicates Z: 8 6.478 1.706 0.319 0.682 0.857 0.571 CA 1.074 8 residues pruned to eliminate duplicates Z: 10 6.993 1.673 0.550 0.627 0.778 0.778 CB 1.025 10 residues pruned to eliminate duplicates Z: 10 4.839 1.588 0.055 0.620 1.000 0.667 CA 0.860 10 residues pruned to eliminate duplicates Z: 12 4.629 1.643 0.048 0.534 0.818 0.273 CB 0.958 12 residues pruned to eliminate duplicates 7 1.762 1.726 0.126 0.219 0.500 0.167 CB 1.030 ? Z: 13 5.317 1.803 0.380 0.221 0.833 0.417 CB 1.027 13 residues pruned to eliminate duplicates Z: 6 4.610 1.489 1.034 0.268 0.800 0.400 CB 1.108 6 residues pruned to eliminate duplicates Z: 11 9.623 1.767 0.561 0.514 0.900 0.400 CB 1.209 11 residues pruned to eliminate duplicates Z: 14 12.009 1.749 0.570 0.523 0.846 0.385 CA 1.400 14 residues pruned to eliminate duplicates Z: 9 11.950 1.881 0.710 0.758 0.875 0.500 N 1.194 9 residues pruned to eliminate duplicates Z: 11 9.497 1.785 0.463 0.494 0.900 0.300 N 1.285 11 residues pruned to eliminate duplicates Z: 10 8.061 1.823 0.108 0.523 1.000 0.556 CB 1.299 10 residues pruned to eliminate duplicates Z: 11 9.967 1.747 0.347 0.525 0.900 0.600 N 1.451 11 residues pruned to eliminate duplicates Z: 12 8.935 1.765 0.488 0.474 0.818 0.455 N 1.288 12 residues pruned to eliminate duplicates Z: 11 8.654 1.796 0.311 0.590 0.900 0.400 CA 1.185 11 residues pruned to eliminate duplicates Z: 10 10.784 1.816 0.363 0.784 0.889 0.556 CB 1.273 10 residues pruned to eliminate duplicates Z: 6 2.232 1.552 0.059 0.515 1.000 0.800 N 0.599 5 residues pruned to eliminate duplicates Z: 6 3.317 1.614 0.232 0.436 0.800 0.800 N 0.997 6 residues pruned to eliminate duplicates Z: 14 12.185 2.139 0.317 0.494 0.769 0.385 N 1.570 14 residues pruned to eliminate duplicates Z: 12 12.280 2.223 0.310 0.336 0.909 0.455 CB 1.672 12 residues pruned to eliminate duplicates Z: 13 15.871 2.222 0.627 0.396 0.833 0.333 N 1.697 13 residues pruned to eliminate duplicates Z: 18 10.949 2.079 0.508 0.323 0.706 0.353 CB 1.457 25 residues pruned to eliminate duplicates Z: 13 12.685 2.269 0.307 0.425 0.750 0.417 CB 1.780 12 residues pruned to eliminate duplicates Z: 13 15.776 2.325 0.024 0.844 0.917 0.750 CA 1.553 13 residues pruned to eliminate duplicates Z: 16 31.819 2.497 0.674 0.659 0.933 0.667 CA 1.817 17 residues pruned to eliminate duplicates Z: 19 39.142 2.376 0.636 0.895 0.944 0.556 N 1.802 19 residues pruned to eliminate duplicates Z: 18 38.035 2.488 0.698 0.801 0.941 0.588 CB 1.783 18 residues pruned to eliminate duplicates Z: 24 32.204 2.179 0.809 0.670 0.957 0.478 CB 1.522 24 residues pruned to eliminate duplicates Z: 23 35.581 2.419 0.758 0.657 0.864 0.545 CA 1.785 23 residues pruned to eliminate duplicates Z: 19 35.136 2.352 0.455 0.920 1.000 0.667 CB 1.704 19 residues pruned to eliminate duplicates Z: 25 24.208 2.175 0.677 0.559 0.833 0.500 CB 1.535 25 residues pruned to eliminate duplicates Z: 19 39.306 2.450 0.832 0.867 0.889 0.444 CB 1.699 19 residues pruned to eliminate duplicates Z: 24 36.146 2.332 0.815 0.649 0.870 0.348 CB 1.783 24 residues pruned to eliminate duplicates Z: 19 31.924 2.406 0.861 0.762 0.833 0.667 CB 1.598 19 residues pruned to eliminate duplicates Z: 19 36.985 2.392 0.903 0.829 0.944 0.278 CB 1.526 19 residues pruned to eliminate duplicates Z: 21 23.827 2.170 0.826 0.517 0.800 0.350 CB 1.653 21 residues pruned to eliminate duplicates Z: 22 39.719 2.345 0.865 0.763 0.952 0.286 CB 1.647 22 residues pruned to eliminate duplicates Z: 20 35.704 2.353 0.903 0.788 0.842 0.526 CB 1.687 20 residues pruned to eliminate duplicates Z: 12 14.685 2.015 0.826 0.518 0.818 0.545 N 1.445 12 residues pruned to eliminate duplicates Z: 7 2.314 1.439 0.265 0.263 0.667 0.167 CA 1.019 7 residues pruned to eliminate duplicates Z: 6 2.779 1.491 0.512 0.107 1.000 0.200 N 0.908 7 residues pruned to eliminate duplicates Z: 7 5.015 1.514 0.332 0.422 0.833 0.000 N 1.321 6 residues pruned to eliminate duplicates 181 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 10 D: 13 E: 9 F: 6 G: 10 H: 9 I: 8 J: 10 K: 8 L: 7 M: 14 N: 18 O: 6 P: 23 Q: 7 R: 7 CC for partial structure against native data = 13.08 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.462, Connect. = 0.635 for dens.mod. cycle 1 = 0.300, Contrast = 0.536, Connect. = 0.666 for dens.mod. cycle 2 = 0.300, Contrast = 0.578, Connect. = 0.701 for dens.mod. cycle 3 = 0.300, Contrast = 0.577, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.575, Connect. = 0.715 for dens.mod. cycle 5 = 0.300, Contrast = 0.572, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.570, Connect. = 0.723 for dens.mod. cycle 7 = 0.300, Contrast = 0.568, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.567, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.566, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3301 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 589 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 18.051 2.019 0.632 0.794 0.867 0.667 CA 1.261 B: 11 21.308 1.990 0.851 0.795 1.000 0.800 N 1.413 11 residues pruned to eliminate duplicates C: 19 33.714 2.183 0.819 0.857 0.944 0.444 N 1.561 16 residues pruned to eliminate duplicates D: 17 31.779 2.214 0.551 0.878 1.000 0.750 N 1.679 E: 8 9.055 2.175 0.246 0.898 1.000 0.857 CB 0.903 8 residues pruned to eliminate duplicates F: 9 13.815 1.906 0.691 0.812 0.875 0.875 CA 1.321 9 residues pruned to eliminate duplicates G: 15 13.929 2.078 0.100 0.839 0.929 0.714 CB 1.309 15 residues pruned to eliminate duplicates H: 18 30.590 2.244 0.559 0.839 1.000 0.529 CB 1.584 18 residues pruned to eliminate duplicates I: 9 18.046 2.141 0.712 0.788 0.875 0.625 N 1.545 9 residues pruned to eliminate duplicates J: 12 25.243 2.322 1.070 0.821 0.909 0.455 CB 1.319 12 residues pruned to eliminate duplicates K: 18 43.566 2.298 0.952 0.899 1.000 0.412 N 1.684 19 residues pruned to eliminate duplicates L: 16 29.131 2.208 0.510 0.894 0.933 0.733 CB 1.734 16 residues pruned to eliminate duplicates M: 9 7.853 2.129 0.062 0.438 0.875 0.500 CB 1.496 N: 6 3.880 1.745 0.198 0.422 0.800 0.600 CB 1.126 O: 13 20.029 2.175 0.367 0.785 1.000 0.583 CB 1.514 13 residues pruned to eliminate duplicates P: 9 7.769 1.852 0.428 0.379 0.750 0.250 CA 1.575 Q: 10 16.999 2.033 0.350 0.870 1.000 0.667 CB 1.507 R: 8 2.584 1.588 0.229 0.200 0.714 0.286 CB 1.001 S: 11 12.927 1.959 0.573 0.630 0.900 0.400 N 1.305 11 residues pruned to eliminate duplicates T: 6 7.447 2.220 0.147 0.442 0.800 0.400 CB 1.735 5 residues pruned to eliminate duplicates U: 12 17.442 2.333 0.249 0.832 1.000 0.818 CB 1.355 12 residues pruned to eliminate duplicates V: 19 23.484 2.151 0.462 0.860 0.889 0.667 CB 1.455 19 residues pruned to eliminate duplicates W: 9 3.010 1.642 0.288 0.306 0.750 0.500 CB 0.832 X: 12 18.533 2.068 0.418 0.891 1.000 0.727 CB 1.370 10 residues pruned to eliminate duplicates Y: 10 11.329 1.793 0.558 0.684 1.000 0.556 CB 1.142 Z: 6 3.141 1.740 -0.088 0.806 1.000 0.800 CB 0.678 Z: 9 10.793 1.800 0.936 0.700 0.750 0.250 CB 1.216 9 residues pruned to eliminate duplicates Z: 13 17.798 2.051 0.644 0.831 0.833 0.417 CB 1.373 12 residues pruned to eliminate duplicates Z: 7 4.015 1.751 0.239 0.665 0.833 0.333 CB 0.778 7 residues pruned to eliminate duplicates Z: 9 18.344 1.898 0.977 0.851 1.000 0.750 CA 1.279 Z: 7 2.999 1.509 -0.238 0.387 1.000 0.500 O 1.201 Z: 8 10.648 1.840 0.565 0.748 0.857 0.571 N 1.306 Z: 7 13.704 2.116 0.429 0.860 1.000 0.667 CA 1.361 7 residues pruned to eliminate duplicates Z: 6 9.548 1.737 0.535 0.868 1.000 1.000 N 1.171 6 residues pruned to eliminate duplicates Z: 6 4.851 1.877 -0.135 0.478 1.000 0.600 CB 1.366 Z: 9 13.272 2.160 0.099 0.662 1.000 0.500 CB 1.701 9 residues pruned to eliminate duplicates Z: 10 15.501 2.145 0.373 0.857 0.889 0.778 CB 1.455 10 residues pruned to eliminate duplicates Z: 17 20.736 1.977 0.584 0.816 0.812 0.500 CA 1.549 15 residues pruned to eliminate duplicates Z: 8 8.371 1.811 0.167 0.572 1.000 0.714 N 1.397 Z: 13 17.966 2.130 0.363 0.786 0.917 0.500 CB 1.516 13 residues pruned to eliminate duplicates Z: 10 4.838 1.547 0.175 0.546 0.778 0.444 CB 1.091 Z: 9 3.409 1.656 -0.048 0.373 0.750 0.500 CB 1.167 9 residues pruned to eliminate duplicates Z: 9 11.603 1.931 0.630 0.793 0.875 0.500 CB 1.152 9 residues pruned to eliminate duplicates Z: 11 4.880 1.604 0.214 0.595 0.800 0.600 CB 0.905 6 residues pruned to eliminate duplicates Z: 8 3.629 1.805 0.411 0.362 0.714 0.571 CB 0.875 Z: 7 4.978 1.832 0.246 0.371 0.833 0.333 N 1.227 Z: 6 2.326 1.921 0.930 0.850 1.000 0.800 CB 0.208 Z: 6 2.992 1.595 0.405 0.636 0.600 0.600 CB 0.876 Z: 12 16.153 1.898 0.387 0.832 1.000 0.727 CB 1.389 12 residues pruned to eliminate duplicates Z: 6 3.756 1.737 -0.281 0.476 1.000 0.600 O 1.380 Z: 8 4.373 1.605 0.521 0.157 0.857 0.143 CB 1.202 Z: 15 21.675 1.855 0.704 0.857 0.929 0.643 CB 1.455 15 residues pruned to eliminate duplicates Z: 6 6.557 1.578 0.737 0.636 1.000 0.600 CA 0.941 5 residues pruned to eliminate duplicates Z: 11 11.280 1.991 -0.013 0.834 1.000 0.500 CB 1.361 11 residues pruned to eliminate duplicates Z: 8 9.518 1.737 0.630 0.758 0.857 0.571 CB 1.178 8 residues pruned to eliminate duplicates Z: 8 2.557 1.420 0.176 0.431 0.571 0.286 CB 1.089 Z: 9 3.658 1.820 -0.193 0.439 1.000 0.625 CB 0.938 7 residues pruned to eliminate duplicates Z: 6 5.504 1.997 0.273 0.317 0.800 0.400 CB 1.481 6 residues pruned to eliminate duplicates Z: 6 5.268 1.561 0.493 0.606 0.800 0.400 O 1.143 Z: 6 3.813 1.677 0.177 0.310 0.800 0.800 O 1.333 Z: 8 9.590 2.359 0.092 0.749 0.857 0.571 CA 1.315 8 residues pruned to eliminate duplicates Z: 13 23.543 2.047 1.222 0.671 0.917 0.667 CA 1.391 13 residues pruned to eliminate duplicates Z: 7 3.492 1.579 0.114 0.318 0.833 0.500 O 1.188 Z: 11 6.460 1.680 0.272 0.626 0.900 0.600 CB 0.943 Z: 6 4.848 1.576 1.049 0.704 1.000 0.600 CA 0.558 6 residues pruned to eliminate duplicates Z: 16 24.591 2.103 0.650 0.854 0.933 0.600 CB 1.447 16 residues pruned to eliminate duplicates Z: 8 2.813 1.627 -0.355 0.328 0.857 0.571 CB 1.428 9 1.935 1.590 0.401 0.291 0.875 0.375 CB 0.444 ? Z: 6 7.871 1.625 0.263 0.704 1.000 0.600 N 1.425 Z: 7 2.253 1.267 0.604 0.498 0.833 0.667 C 0.544 Z: 6 5.366 1.565 0.479 0.643 0.800 0.600 N 1.133 Z: 6 4.837 1.592 0.250 0.428 1.000 0.600 N 1.171 Z: 7 8.953 1.510 0.874 0.650 1.000 0.833 N 1.124 Z: 6 2.308 1.586 0.657 0.341 0.800 0.600 CB 0.584 Z: 6 3.816 1.776 0.268 0.735 0.800 0.400 CB 0.767 Z: 6 3.203 1.356 0.873 0.663 0.800 0.200 CB 0.606 Z: 8 3.820 1.526 0.151 0.187 0.857 0.429 C 1.397 5 residues pruned to eliminate duplicates Z: 6 2.903 1.336 0.349 0.510 0.800 0.600 CB 0.892 Z: 7 4.357 1.736 0.539 0.473 0.500 0.500 CB 1.368 Z: 14 5.967 1.591 0.340 0.312 0.846 0.308 CB 1.130 6 residues pruned to eliminate duplicates Z: 7 6.877 1.815 0.566 0.394 1.000 0.333 CA 1.105 Z: 10 4.723 1.622 0.450 0.356 0.778 0.444 CB 1.005 6 residues pruned to eliminate duplicates Z: 10 3.872 1.529 0.480 0.178 0.889 0.333 CB 0.946 9 residues pruned to eliminate duplicates Z: 8 9.411 1.731 0.354 0.848 1.000 0.857 CB 1.126 8 residues pruned to eliminate duplicates Z: 8 7.309 1.568 0.507 0.673 0.857 0.571 CA 1.163 7 residues pruned to eliminate duplicates Z: 9 7.273 1.808 0.219 0.533 0.875 0.625 CB 1.291 Z: 14 8.134 1.710 0.553 0.436 0.692 0.462 CB 1.311 8 residues pruned to eliminate duplicates Z: 8 8.944 1.872 1.014 0.737 0.857 0.429 CB 0.845 8 residues pruned to eliminate duplicates Z: 6 2.375 1.391 0.556 0.284 0.800 0.400 CB 0.783 Z: 6 3.088 1.762 0.349 0.858 1.000 1.000 CB 0.428 Z: 12 4.857 1.620 0.422 0.181 0.818 0.455 CB 1.141 Z: 7 2.791 1.364 1.112 0.145 0.833 0.333 CB 0.736 Z: 6 2.799 1.451 0.662 0.291 0.600 0.400 C 1.094 Z: 9 4.357 1.514 0.848 0.213 0.750 0.500 O 1.029 Z: 10 5.729 1.863 0.367 0.425 0.667 0.444 CB 1.216 8 residues pruned to eliminate duplicates Z: 6 2.983 1.596 0.490 0.435 0.800 0.400 CB 0.750 6 1.121 1.195 0.414 0.299 0.800 0.600 CB 0.464 ? Z: 7 2.900 1.636 0.280 0.243 0.667 0.500 CB 1.142 Z: 6 3.834 1.983 0.285 0.218 0.800 0.400 CB 1.171 Z: 8 11.815 1.871 0.535 0.813 0.857 0.714 CB 1.382 8 residues pruned to eliminate duplicates Z: 10 3.942 1.364 0.174 0.383 0.889 0.444 CA 1.046 5 residues pruned to eliminate duplicates Z: 6 3.660 1.513 0.910 0.270 0.800 0.200 N 0.919 Z: 9 4.623 1.724 0.224 0.559 0.625 0.500 CB 1.171 9 residues pruned to eliminate duplicates Z: 6 2.499 1.428 0.032 0.412 0.800 0.400 N 1.039 6 1.968 1.706 0.450 0.304 0.600 0.200 N 0.738 ? Z: 9 3.334 1.544 0.280 0.283 0.625 0.375 N 1.218 Z: 10 4.446 1.452 0.489 0.353 0.778 0.222 N 1.033 Z: 6 5.133 1.433 0.803 0.748 0.800 0.800 CB 0.890 Z: 9 6.059 1.713 0.253 0.764 0.750 0.625 CA 1.053 9 residues pruned to eliminate duplicates Z: 15 20.702 2.145 0.666 0.790 1.000 0.643 CB 1.200 15 residues pruned to eliminate duplicates Z: 7 3.963 1.884 -0.217 0.524 1.000 0.500 CB 1.072 7 residues pruned to eliminate duplicates Z: 7 4.297 1.793 0.115 0.364 1.000 0.833 CB 1.016 6 residues pruned to eliminate duplicates Z: 7 2.053 1.290 0.039 0.305 1.000 0.333 CB 0.777 Z: 9 17.001 2.034 0.952 0.831 0.875 0.500 CB 1.300 8 residues pruned to eliminate duplicates Z: 11 3.486 1.543 0.523 0.236 0.600 0.600 CB 1.062 6 residues pruned to eliminate duplicates 8 1.811 1.482 -0.331 0.656 0.714 0.714 CB 0.836 ? 6 1.128 1.753 0.979 0.524 0.600 0.400 CB 0.237 ? Z: 8 3.694 1.569 0.887 0.115 0.714 0.286 CA 1.074 Z: 11 5.966 1.592 0.234 0.294 0.900 0.300 CA 1.343 10 residues pruned to eliminate duplicates Z: 13 9.966 1.844 0.518 0.535 0.750 0.500 N 1.324 13 residues pruned to eliminate duplicates Z: 7 10.384 2.071 0.637 0.836 0.667 0.667 CB 1.404 7 residues pruned to eliminate duplicates Z: 6 2.358 1.441 0.151 0.487 0.800 0.600 N 0.806 Z: 6 2.596 1.547 0.179 0.496 1.000 0.800 N 0.639 Z: 6 2.683 1.675 0.929 0.459 0.400 0.400 CA 0.968 6 1.758 1.594 -0.286 0.576 0.800 0.200 CB 0.802 ? Z: 8 2.362 1.234 0.339 0.499 0.857 0.571 CB 0.631 Z: 7 2.227 1.290 0.530 0.378 0.667 0.667 CB 0.787 6 1.388 1.118 -0.143 0.313 1.000 0.600 CB 0.797 ? Z: 10 5.893 1.553 0.792 0.259 0.889 0.444 CB 1.047 8 residues pruned to eliminate duplicates 7 1.828 1.140 0.374 0.344 0.667 0.667 N 0.846 ? Z: 12 4.812 1.420 0.508 0.300 0.727 0.364 O 1.164 Z: 10 6.546 1.949 0.668 0.425 0.556 0.333 CB 1.306 Z: 8 2.868 1.265 0.231 0.618 0.857 0.714 CB 0.727 Z: 6 3.410 1.289 0.456 0.790 0.800 0.400 CB 0.787 Z: 11 4.426 1.722 0.393 0.158 0.900 0.400 CB 0.985 Z: 10 2.792 1.352 0.299 0.240 0.778 0.333 N 0.920 Z: 7 4.214 1.377 0.432 0.481 0.833 0.833 CB 1.068 Z: 7 7.035 1.745 0.427 0.507 0.833 0.333 N 1.375 7 residues pruned to eliminate duplicates Z: 13 3.572 1.706 0.103 0.167 0.667 0.250 CB 1.233 7 1.029 1.052 0.520 0.124 0.500 0.167 CA 0.841 ? Z: 7 2.041 1.160 0.367 0.196 0.833 0.333 N 0.906 Z: 7 3.133 1.333 0.654 0.383 0.667 0.500 O 0.986 Z: 9 3.708 1.535 0.050 0.385 0.875 0.250 O 1.051 7 residues pruned to eliminate duplicates 7 1.747 1.444 0.340 0.294 0.667 0.667 CA 0.696 ? Z: 6 2.350 1.173 0.196 0.689 1.000 1.000 N 0.630 Z: 12 6.947 1.510 0.341 0.443 0.909 0.455 CB 1.207 12 residues pruned to eliminate duplicates Z: 10 13.901 1.849 0.523 0.778 1.000 0.667 CB 1.287 10 residues pruned to eliminate duplicates Z: 7 2.804 1.628 0.076 0.507 0.833 0.667 CB 0.779 3 residues pruned to eliminate duplicates 6 1.348 1.136 0.264 0.485 0.600 0.600 N 0.710 ? Z: 7 2.634 1.212 0.398 0.564 0.667 0.500 N 0.895 Z: 8 2.071 1.309 0.363 0.209 0.714 0.571 CA 0.867 Z: 9 3.115 1.532 0.352 0.325 0.625 0.500 CB 1.031 6 0.867 1.124 0.288 0.294 0.400 0.400 CB 0.843 ? Z: 8 5.445 1.549 0.549 0.500 0.857 0.429 N 1.001 Using tripeptides from previous cycle as seeds Z: 8 6.336 1.722 0.091 0.514 1.000 0.286 CB 1.258 8 residues pruned to eliminate duplicates Z: 9 5.891 1.759 0.097 0.450 0.875 0.375 CB 1.299 Z: 6 4.474 1.765 0.626 0.198 0.800 0.400 CB 1.248 6 residues pruned to eliminate duplicates Z: 8 3.214 1.723 0.113 0.212 0.714 0.571 CA 1.245 8 residues pruned to eliminate duplicates Z: 13 2.941 1.496 0.213 0.211 0.917 0.500 N 0.718 13 residues pruned to eliminate duplicates Z: 10 4.020 1.589 0.242 0.387 0.667 0.667 N 1.149 10 residues pruned to eliminate duplicates Z: 7 6.740 1.828 0.332 0.530 0.833 0.667 CB 1.316 7 residues pruned to eliminate duplicates Z: 8 4.413 1.709 0.133 0.504 0.714 0.571 CB 1.201 8 residues pruned to eliminate duplicates Z: 10 7.122 1.689 0.591 0.367 0.889 0.333 CB 1.146 8 residues pruned to eliminate duplicates Z: 6 3.903 1.450 0.309 0.480 1.000 1.000 CB 0.938 6 residues pruned to eliminate duplicates Z: 10 7.149 1.871 -0.064 0.330 1.000 0.556 CB 1.639 13 residues pruned to eliminate duplicates Z: 7 3.991 1.364 0.477 0.399 0.833 0.667 N 1.080 Z: 10 4.992 1.402 0.216 0.543 0.889 0.444 N 1.053 17 residues pruned to eliminate duplicates Z: 11 5.902 1.822 0.089 0.216 0.900 0.300 CB 1.459 11 residues pruned to eliminate duplicates Z: 6 3.190 1.633 -0.053 0.233 1.000 0.200 CA 1.260 6 residues pruned to eliminate duplicates Z: 12 6.688 1.665 0.558 0.277 0.818 0.182 CB 1.223 11 residues pruned to eliminate duplicates Z: 13 14.899 1.882 0.722 0.666 0.833 0.500 N 1.366 15 residues pruned to eliminate duplicates Z: 12 13.365 1.896 0.378 0.714 0.909 0.636 N 1.397 12 residues pruned to eliminate duplicates Z: 20 10.485 1.772 0.223 0.466 0.842 0.474 CB 1.364 20 residues pruned to eliminate duplicates Z: 15 13.847 1.871 0.423 0.564 0.857 0.643 CA 1.525 15 residues pruned to eliminate duplicates Z: 12 16.741 1.930 0.598 0.604 1.000 0.636 N 1.483 12 residues pruned to eliminate duplicates Z: 9 9.397 1.759 0.584 0.602 1.000 0.500 CA 1.081 9 residues pruned to eliminate duplicates Z: 13 15.872 1.914 0.569 0.662 0.917 0.583 N 1.432 13 residues pruned to eliminate duplicates Z: 6 7.087 2.138 0.334 0.547 0.800 0.600 N 1.326 6 residues pruned to eliminate duplicates Z: 9 7.815 1.777 0.472 0.556 0.875 0.750 N 1.143 9 residues pruned to eliminate duplicates Z: 8 17.266 1.884 0.970 0.818 1.000 0.714 N 1.334 8 residues pruned to eliminate duplicates Z: 12 8.787 1.800 0.455 0.481 0.818 0.636 N 1.260 12 residues pruned to eliminate duplicates Z: 11 7.012 1.736 0.484 0.501 0.700 0.500 CA 1.229 11 residues pruned to eliminate duplicates Z: 12 9.558 1.785 0.563 0.508 0.818 0.727 CA 1.253 12 residues pruned to eliminate duplicates Z: 11 7.862 1.788 0.406 0.531 0.800 0.600 CB 1.199 11 residues pruned to eliminate duplicates Z: 10 9.549 1.892 0.232 0.610 0.889 0.778 CA 1.383 10 residues pruned to eliminate duplicates Z: 6 4.830 1.729 0.643 0.410 0.800 0.600 CB 1.044 Z: 10 10.676 1.849 0.661 0.731 0.889 0.778 CB 1.059 16 residues pruned to eliminate duplicates Z: 6 2.496 1.543 0.718 0.419 0.800 0.400 CB 0.573 6 1.714 1.170 0.739 0.412 0.800 0.200 CA 0.516 ? Z: 6 5.771 1.827 0.181 0.412 1.000 1.000 CB 1.311 13 residues pruned to eliminate duplicates Z: 8 11.771 1.927 0.758 0.684 0.857 0.429 CB 1.294 9 residues pruned to eliminate duplicates Z: 9 16.143 2.007 0.850 0.783 0.875 0.625 CB 1.369 9 residues pruned to eliminate duplicates Z: 10 10.380 1.847 0.871 0.584 0.778 0.556 CB 1.188 10 residues pruned to eliminate duplicates Z: 9 11.800 1.940 0.660 0.726 0.875 0.375 CB 1.208 9 residues pruned to eliminate duplicates Z: 9 13.534 2.025 0.838 0.641 0.750 0.500 CB 1.502 9 residues pruned to eliminate duplicates Z: 8 17.386 2.065 0.846 0.785 1.000 0.571 CA 1.341 8 residues pruned to eliminate duplicates Z: 8 19.346 2.108 0.869 0.804 1.000 0.429 CA 1.423 8 residues pruned to eliminate duplicates Z: 9 6.103 1.806 -0.095 0.394 1.000 0.625 CB 1.476 8 residues pruned to eliminate duplicates Z: 6 5.898 2.045 0.067 0.245 1.000 0.400 CA 1.622 Z: 6 8.925 1.799 0.984 0.513 1.000 0.400 CB 1.104 6 residues pruned to eliminate duplicates Z: 8 11.528 1.740 0.420 0.797 1.000 0.571 CB 1.360 8 residues pruned to eliminate duplicates Z: 10 7.442 1.728 0.662 0.582 0.778 0.556 CB 1.026 10 residues pruned to eliminate duplicates Z: 8 7.658 1.727 0.663 0.627 0.857 0.429 CB 1.043 8 residues pruned to eliminate duplicates Z: 7 13.961 1.911 0.904 0.761 1.000 0.667 CA 1.242 9 residues pruned to eliminate duplicates Z: 11 15.809 2.041 0.215 0.817 1.000 0.800 CB 1.531 11 residues pruned to eliminate duplicates Z: 6 6.701 2.044 0.247 0.636 0.800 0.400 CB 1.294 6 residues pruned to eliminate duplicates Z: 13 18.937 2.063 0.426 0.761 1.000 0.750 CB 1.474 13 residues pruned to eliminate duplicates Z: 16 9.081 1.859 0.467 0.494 0.733 0.333 CB 1.180 16 residues pruned to eliminate duplicates Z: 16 17.398 1.906 0.471 0.704 1.000 0.667 CB 1.330 14 residues pruned to eliminate duplicates Z: 12 21.255 2.089 0.717 0.873 0.909 0.545 CB 1.431 12 residues pruned to eliminate duplicates Z: 8 13.455 2.038 0.907 0.596 0.857 0.286 CB 1.392 8 residues pruned to eliminate duplicates Z: 13 13.338 1.984 0.458 0.572 0.833 0.333 CB 1.490 13 residues pruned to eliminate duplicates Z: 13 12.480 1.906 0.774 0.519 0.833 0.417 CB 1.255 12 residues pruned to eliminate duplicates Z: 13 16.036 2.054 0.513 0.769 0.917 0.250 CB 1.280 13 residues pruned to eliminate duplicates Z: 6 4.613 1.790 0.527 0.494 1.000 0.400 CA 0.759 6 residues pruned to eliminate duplicates Z: 7 16.187 2.034 1.077 0.770 1.000 0.333 CA 1.232 7 residues pruned to eliminate duplicates Z: 9 6.016 1.924 0.442 0.498 0.875 0.625 CB 0.878 9 residues pruned to eliminate duplicates Z: 9 7.208 1.505 0.457 0.663 0.875 0.375 N 1.142 8 residues pruned to eliminate duplicates Z: 16 24.100 2.065 0.485 0.827 0.933 0.667 CB 1.639 16 residues pruned to eliminate duplicates Z: 14 12.231 2.033 0.465 0.485 0.846 0.538 CA 1.367 15 residues pruned to eliminate duplicates Z: 8 8.713 1.751 0.557 0.732 0.857 0.714 N 1.144 8 residues pruned to eliminate duplicates Z: 14 26.172 2.241 0.658 0.703 0.923 0.462 CB 1.759 14 residues pruned to eliminate duplicates Z: 18 27.131 2.025 0.554 0.827 1.000 0.706 CA 1.576 20 residues pruned to eliminate duplicates Z: 18 23.565 2.048 0.588 0.819 0.824 0.529 CB 1.619 18 residues pruned to eliminate duplicates Z: 12 16.419 2.092 0.560 0.674 0.818 0.545 CA 1.579 12 residues pruned to eliminate duplicates Z: 11 16.740 2.115 0.702 0.622 0.800 0.600 CA 1.638 11 residues pruned to eliminate duplicates Z: 10 15.030 2.154 0.682 0.647 0.778 0.333 CA 1.550 10 residues pruned to eliminate duplicates Z: 11 19.100 2.050 0.774 0.604 0.900 0.600 N 1.671 11 residues pruned to eliminate duplicates Z: 16 11.111 2.073 0.326 0.531 0.600 0.267 N 1.687 16 residues pruned to eliminate duplicates Z: 10 22.466 2.314 0.719 0.682 0.889 0.444 N 1.791 10 residues pruned to eliminate duplicates Z: 9 26.601 2.481 1.022 0.690 0.875 0.750 N 1.801 10 residues pruned to eliminate duplicates Z: 6 4.036 1.616 1.053 0.422 0.600 0.400 CB 0.984 4 residues pruned to eliminate duplicates Z: 8 4.259 1.493 0.752 0.485 0.714 0.429 N 0.875 8 residues pruned to eliminate duplicates Z: 15 14.816 2.092 0.732 0.335 0.857 0.429 CB 1.527 21 residues pruned to eliminate duplicates Z: 10 8.293 1.902 0.505 0.516 0.778 0.333 N 1.222 10 residues pruned to eliminate duplicates Z: 9 13.102 2.355 0.708 0.541 0.750 0.500 N 1.475 9 residues pruned to eliminate duplicates Z: 18 19.501 2.144 0.655 0.522 0.941 0.647 CB 1.386 18 residues pruned to eliminate duplicates Z: 12 15.426 2.150 0.819 0.380 0.909 0.364 N 1.487 12 residues pruned to eliminate duplicates Z: 12 22.190 2.200 0.726 0.658 0.909 0.455 N 1.674 12 residues pruned to eliminate duplicates Z: 23 32.012 2.285 0.643 0.689 0.955 0.591 CB 1.602 23 residues pruned to eliminate duplicates Z: 14 29.230 2.360 1.023 0.705 0.923 0.462 CB 1.526 14 residues pruned to eliminate duplicates Z: 22 32.834 2.299 0.732 0.763 0.857 0.429 CB 1.662 22 residues pruned to eliminate duplicates Z: 15 36.244 2.401 1.222 0.806 0.857 0.429 CB 1.622 15 residues pruned to eliminate duplicates Z: 22 33.737 2.234 0.872 0.656 0.905 0.381 CB 1.682 22 residues pruned to eliminate duplicates Z: 22 26.056 2.299 0.723 0.683 0.762 0.429 CB 1.593 22 residues pruned to eliminate duplicates Z: 25 28.937 2.172 0.796 0.639 0.833 0.375 CB 1.595 25 residues pruned to eliminate duplicates Z: 16 28.617 2.205 1.047 0.769 0.867 0.467 CB 1.488 16 residues pruned to eliminate duplicates Z: 16 22.650 2.273 0.901 0.690 0.733 0.533 CB 1.551 16 residues pruned to eliminate duplicates Z: 18 17.423 2.189 0.525 0.436 0.882 0.471 CB 1.532 18 residues pruned to eliminate duplicates Z: 12 17.456 2.093 0.725 0.722 0.818 0.545 CB 1.458 12 residues pruned to eliminate duplicates Z: 24 33.298 2.227 0.825 0.709 0.913 0.522 CA 1.548 24 residues pruned to eliminate duplicates Z: 9 2.513 1.425 0.237 0.210 0.750 0.375 N 0.946 199 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 8 D: 7 E: 6 F: 7 G: 6 H: 6 I: 6 J: 12 K: 24 L: 10 M: 9 N: 9 O: 9 P: 7 Q: 16 R: 16 S: 23 CC for partial structure against native data = 14.67 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.469, Connect. = 0.641 for dens.mod. cycle 1 = 0.300, Contrast = 0.539, Connect. = 0.669 for dens.mod. cycle 2 = 0.300, Contrast = 0.583, Connect. = 0.704 for dens.mod. cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.712 for dens.mod. cycle 4 = 0.300, Contrast = 0.578, Connect. = 0.718 for dens.mod. cycle 5 = 0.300, Contrast = 0.575, Connect. = 0.722 for dens.mod. cycle 6 = 0.300, Contrast = 0.574, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.572, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.571, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.569, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3232 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 589 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 17.916 2.035 0.440 0.786 0.812 0.625 CB 1.463 B: 14 14.465 1.820 0.401 0.827 0.923 0.769 CA 1.284 15 residues pruned to eliminate duplicates C: 17 22.985 2.086 0.654 0.822 0.875 0.875 CB 1.440 D: 20 33.967 2.142 0.780 0.890 1.000 0.684 CA 1.470 16 residues pruned to eliminate duplicates E: 17 36.385 2.371 0.744 0.906 0.938 0.625 CB 1.670 18 residues pruned to eliminate duplicates F: 10 20.400 2.311 0.627 0.896 1.000 0.778 CB 1.295 10 residues pruned to eliminate duplicates G: 17 22.253 2.052 0.603 0.863 1.000 0.625 CB 1.242 17 residues pruned to eliminate duplicates H: 8 18.462 2.188 0.824 0.735 0.857 0.714 CA 1.652 8 residues pruned to eliminate duplicates I: 8 5.923 1.954 0.253 0.468 0.714 0.429 N 1.322 J: 10 9.268 1.842 0.667 0.378 0.778 0.333 CA 1.474 8 residues pruned to eliminate duplicates K: 9 23.652 2.287 0.659 0.790 1.000 0.625 CA 1.709 9 residues pruned to eliminate duplicates L: 10 20.061 2.181 0.385 0.807 1.000 0.556 N 1.693 10 residues pruned to eliminate duplicates M: 12 16.731 1.996 0.409 0.835 0.909 0.636 CB 1.478 N: 11 23.638 2.338 0.558 0.843 1.000 0.900 CA 1.528 11 residues pruned to eliminate duplicates O: 12 18.018 2.024 0.316 0.871 1.000 0.727 CB 1.488 12 residues pruned to eliminate duplicates P: 6 12.998 2.008 0.494 0.877 1.000 1.000 CB 1.407 6 residues pruned to eliminate duplicates Q: 16 35.892 2.299 0.868 0.935 1.000 0.733 CB 1.503 19 residues pruned to eliminate duplicates R: 10 19.788 1.961 0.877 0.747 1.000 0.556 N 1.437 10 residues pruned to eliminate duplicates S: 13 26.105 2.364 0.789 0.863 0.833 0.667 CB 1.569 13 residues pruned to eliminate duplicates T: 15 13.914 1.789 0.631 0.720 0.857 0.571 N 1.219 15 residues pruned to eliminate duplicates U: 9 16.383 1.852 1.090 0.881 1.000 1.000 CB 1.084 V: 16 18.325 2.089 0.505 0.790 0.867 0.600 CB 1.346 16 residues pruned to eliminate duplicates W: 12 16.616 1.846 0.412 0.877 1.000 0.727 CB 1.396 13 residues pruned to eliminate duplicates X: 9 7.427 2.044 0.310 0.429 0.750 0.625 CB 1.407 Y: 8 10.322 1.853 0.573 0.817 0.857 0.571 CB 1.186 8 residues pruned to eliminate duplicates Z: 8 3.261 1.510 -0.024 0.471 0.857 0.857 N 1.005 Z: 16 37.891 2.415 0.666 0.906 1.000 0.800 CB 1.729 16 residues pruned to eliminate duplicates Z: 6 4.002 1.577 0.382 0.445 0.800 0.800 N 1.086 Z: 17 44.010 2.391 1.140 0.882 1.000 0.562 CB 1.557 16 residues pruned to eliminate duplicates Z: 8 11.770 1.828 0.646 0.869 1.000 0.714 CB 1.080 8 residues pruned to eliminate duplicates Z: 12 5.198 1.427 0.477 0.297 0.818 0.545 N 1.140 Z: 6 4.525 1.937 -0.121 0.388 0.800 0.600 CB 1.674 Z: 6 14.403 1.922 0.636 0.845 1.000 0.800 CB 1.523 6 residues pruned to eliminate duplicates 6 1.238 1.909 -0.004 0.100 0.600 0.400 CB 0.809 ? Z: 11 14.954 1.895 0.581 0.709 0.900 0.600 CA 1.451 Z: 17 35.769 2.281 0.802 0.896 0.938 0.625 CB 1.663 17 residues pruned to eliminate duplicates Z: 10 5.592 1.751 0.247 0.454 0.667 0.556 CB 1.342 10 residues pruned to eliminate duplicates Z: 7 11.301 1.993 0.889 0.827 0.833 0.833 N 1.108 7 residues pruned to eliminate duplicates Z: 7 5.666 1.564 0.291 0.736 0.833 0.667 CB 1.113 7 residues pruned to eliminate duplicates Z: 11 11.416 1.730 0.389 0.873 1.000 0.800 CB 1.095 9 residues pruned to eliminate duplicates Z: 7 3.951 1.778 0.100 0.312 0.833 0.500 CB 1.220 Z: 6 3.676 1.589 0.287 0.305 0.800 0.400 CB 1.249 Z: 15 47.712 2.465 0.959 0.915 1.000 0.929 CB 1.867 17 residues pruned to eliminate duplicates Z: 10 13.252 1.803 0.518 0.858 0.889 0.667 CB 1.337 8 residues pruned to eliminate duplicates Z: 7 5.057 1.711 0.216 0.447 0.833 0.667 CA 1.258 7 residues pruned to eliminate duplicates Z: 12 22.551 2.183 0.664 0.821 1.000 0.727 CB 1.417 11 residues pruned to eliminate duplicates Z: 12 28.930 2.315 0.770 0.875 1.000 0.636 CA 1.548 12 residues pruned to eliminate duplicates Z: 6 3.338 1.691 0.476 0.269 0.800 0.600 N 0.972 Z: 10 4.984 1.607 0.229 0.412 0.778 0.333 CB 1.187 Z: 6 4.464 1.421 0.216 0.749 1.000 1.000 O 0.925 Z: 18 30.662 2.223 0.701 0.903 0.941 0.471 CB 1.489 18 residues pruned to eliminate duplicates Z: 6 10.183 1.858 0.737 0.739 0.800 0.600 O 1.424 Z: 8 14.110 1.941 0.649 0.831 0.857 0.571 CA 1.460 8 residues pruned to eliminate duplicates Z: 10 7.261 2.007 0.337 0.471 0.667 0.667 CB 1.394 9 residues pruned to eliminate duplicates Z: 7 10.934 1.806 0.388 0.784 1.000 0.667 CB 1.386 6 residues pruned to eliminate duplicates Z: 8 3.590 1.632 0.198 0.423 0.857 0.429 C 0.877 Z: 11 8.353 1.747 0.277 0.395 0.900 0.500 CA 1.470 10 residues pruned to eliminate duplicates Z: 20 26.874 2.115 0.619 0.850 0.947 0.789 CA 1.408 20 residues pruned to eliminate duplicates Z: 12 10.881 1.639 0.661 0.790 0.909 0.818 CB 1.028 9 residues pruned to eliminate duplicates 6 1.602 1.598 0.112 0.340 0.800 0.400 CB 0.600 ? 6 1.954 1.882 0.442 0.805 1.000 0.600 CB 0.247 ? Z: 8 6.945 1.818 0.643 0.615 0.571 0.571 CA 1.379 8 residues pruned to eliminate duplicates Z: 8 16.476 2.257 0.249 0.808 1.000 0.714 CA 1.689 8 residues pruned to eliminate duplicates Z: 8 17.046 1.940 0.776 0.797 0.857 0.571 CB 1.681 8 residues pruned to eliminate duplicates Z: 11 11.261 1.885 0.420 0.763 0.900 0.600 CB 1.171 Z: 12 8.748 1.767 0.283 0.798 1.000 0.818 CB 0.896 11 residues pruned to eliminate duplicates Z: 6 9.167 1.873 1.305 0.607 0.800 0.600 CA 1.073 6 0.789 1.287 0.225 0.315 0.800 0.400 N 0.343 ? Z: 7 8.086 1.964 0.136 0.737 1.000 0.667 CB 1.196 7 residues pruned to eliminate duplicates Z: 8 2.834 1.568 0.295 0.195 0.714 0.429 N 1.062 Z: 7 4.407 1.617 0.433 0.517 0.667 0.500 N 1.145 Z: 8 2.030 1.236 0.326 0.306 0.714 0.571 CB 0.813 Z: 7 6.082 1.382 0.342 0.760 1.000 0.500 N 1.063 Z: 6 5.927 1.288 0.594 0.805 1.000 0.800 CB 0.990 Z: 8 4.819 1.501 0.483 0.327 0.857 0.857 CA 1.155 Z: 11 10.004 1.799 0.533 0.816 1.000 0.800 CB 0.872 11 residues pruned to eliminate duplicates Z: 7 5.232 1.640 0.107 0.523 0.833 0.667 CA 1.380 Z: 6 2.025 1.588 -0.038 0.247 0.600 0.200 CB 1.323 Z: 9 7.540 1.815 0.669 0.323 0.875 0.750 CA 1.222 15 residues pruned to eliminate duplicates Z: 7 9.091 1.847 0.417 0.843 0.833 0.833 CA 1.267 7 residues pruned to eliminate duplicates Z: 7 4.821 1.686 1.029 0.395 0.500 0.500 CB 1.286 Z: 11 12.601 1.834 0.564 0.657 0.900 0.600 N 1.333 11 residues pruned to eliminate duplicates Z: 6 6.404 1.563 0.603 0.678 1.000 0.800 CB 0.971 Z: 8 4.595 1.455 0.349 0.460 0.857 0.429 CB 1.076 Z: 6 5.067 1.883 0.228 0.459 0.800 0.400 N 1.277 Z: 7 3.659 1.540 0.532 0.254 0.833 0.500 CB 1.008 Z: 8 3.103 1.309 0.194 0.493 0.714 0.429 CA 1.058 Z: 10 14.690 1.981 0.354 0.897 0.889 0.556 CB 1.470 10 residues pruned to eliminate duplicates Z: 6 2.589 1.611 0.327 0.295 0.600 0.600 N 1.135 Z: 7 3.576 1.666 0.840 0.293 0.667 0.500 CA 0.901 8 1.873 1.287 -0.041 0.288 0.857 0.429 CB 0.849 ? Z: 6 4.278 1.970 0.167 0.801 0.800 0.600 CB 0.800 Z: 9 4.466 2.028 0.409 0.673 0.750 0.500 CB 0.629 8 residues pruned to eliminate duplicates Z: 12 3.835 1.517 0.629 0.296 0.636 0.273 CB 0.924 5 residues pruned to eliminate duplicates Z: 7 4.931 1.533 0.136 0.704 0.833 0.667 CB 1.151 Z: 8 4.822 1.369 0.712 0.440 1.000 0.857 CB 0.827 Z: 6 3.985 1.104 0.893 0.618 1.000 0.600 CB 0.763 Z: 8 4.766 1.603 0.240 0.429 0.857 0.429 CB 1.138 Z: 7 9.373 1.491 0.419 0.844 1.000 1.000 CB 1.345 Z: 7 3.899 1.048 0.805 0.820 1.000 0.833 O 0.638 Z: 6 3.535 1.296 0.782 0.292 0.800 0.800 CB 1.080 9 1.593 1.156 0.350 0.068 0.750 0.125 CB 0.848 ? 7 1.834 1.406 0.150 0.546 0.833 0.500 CB 0.531 ? 9 1.841 1.242 0.432 0.165 0.625 0.250 CB 0.881 ? Z: 8 5.265 1.598 0.489 0.383 0.714 0.429 N 1.326 Z: 10 2.859 1.510 0.186 0.399 0.556 0.222 CB 1.065 7 1.857 1.320 0.758 0.307 0.500 0.333 CB 0.809 ? Z: 9 4.192 1.557 0.476 0.849 0.875 0.750 CB 0.546 Z: 10 3.764 1.701 0.300 0.316 1.000 0.778 CB 0.696 Z: 12 7.197 1.554 0.542 0.400 0.818 0.455 CB 1.230 Z: 6 4.260 1.265 0.690 0.608 0.800 0.600 N 1.005 Z: 9 6.970 1.765 0.610 0.440 0.625 0.500 CB 1.476 Z: 11 4.230 1.538 0.199 0.246 0.800 0.500 CB 1.215 Z: 7 3.393 1.374 0.695 0.229 0.833 0.500 CB 0.979 Z: 6 2.899 1.545 0.234 0.266 1.000 0.400 CB 0.887 Z: 8 3.791 1.417 0.669 0.302 0.857 0.429 CB 0.881 Z: 6 2.019 1.398 0.515 0.400 0.600 0.200 CA 0.789 Z: 9 3.960 1.485 0.368 0.467 0.750 0.375 N 0.950 Z: 12 3.277 1.473 0.365 0.244 0.727 0.364 CB 0.908 Z: 16 3.648 1.582 0.598 0.240 0.600 0.533 CB 0.840 Z: 10 6.574 1.811 0.378 0.263 0.778 0.556 N 1.480 7 residues pruned to eliminate duplicates Z: 6 4.148 1.328 0.784 0.581 0.800 0.200 O 0.905 Z: 10 3.592 1.362 0.431 0.166 0.778 0.333 CB 1.187 Z: 6 3.580 1.578 0.631 0.269 1.000 1.000 CA 0.809 Z: 9 3.084 1.527 0.173 0.282 0.750 0.500 CB 1.038 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.729 1.911 0.450 0.170 0.800 0.200 N 1.425 6 residues pruned to eliminate duplicates Z: 14 6.031 1.842 0.279 0.303 0.769 0.308 CB 1.149 10 residues pruned to eliminate duplicates Z: 10 5.334 1.343 0.336 0.554 0.889 0.556 CA 1.057 Z: 6 2.959 1.856 -0.229 0.428 1.000 0.400 CB 0.997 6 residues pruned to eliminate duplicates Z: 10 4.942 1.643 0.705 0.271 0.556 0.333 CB 1.373 6 residues pruned to eliminate duplicates Z: 6 4.746 1.798 1.018 0.190 0.800 0.000 CA 1.060 Z: 7 6.204 1.580 0.323 0.743 0.833 0.500 CB 1.169 7 residues pruned to eliminate duplicates Z: 7 6.163 1.601 0.353 0.787 0.833 0.500 CB 1.084 7 residues pruned to eliminate duplicates 6 1.677 1.433 0.545 0.588 0.400 0.400 CB 0.778 ? Z: 6 2.988 1.484 0.182 0.549 0.800 0.200 CB 0.908 6 residues pruned to eliminate duplicates Z: 9 5.819 1.655 0.556 0.331 0.750 0.375 N 1.282 13 residues pruned to eliminate duplicates Z: 6 2.649 1.387 0.142 0.546 0.800 0.600 O 0.894 6 residues pruned to eliminate duplicates Z: 8 7.368 1.637 0.364 0.439 1.000 0.429 O 1.329 Z: 6 3.955 1.738 0.349 0.397 1.000 0.400 N 0.841 Z: 7 5.293 1.518 0.345 0.356 1.000 0.500 N 1.237 Z: 12 11.589 1.835 0.525 0.697 0.818 0.455 N 1.274 11 residues pruned to eliminate duplicates Z: 11 13.082 1.786 0.499 0.710 0.900 0.500 CA 1.419 11 residues pruned to eliminate duplicates Z: 13 14.527 1.910 0.785 0.508 0.833 0.417 CA 1.464 18 residues pruned to eliminate duplicates Z: 11 13.493 1.884 0.762 0.615 0.800 0.400 N 1.441 11 residues pruned to eliminate duplicates Z: 8 9.905 1.792 0.646 0.542 0.857 0.286 N 1.421 8 residues pruned to eliminate duplicates Z: 13 9.759 1.947 0.545 0.501 0.833 0.583 CB 1.123 13 residues pruned to eliminate duplicates Z: 12 5.436 1.618 0.503 0.375 0.727 0.364 CB 1.059 12 residues pruned to eliminate duplicates Z: 6 6.049 2.035 0.845 0.558 0.600 0.000 N 1.135 6 residues pruned to eliminate duplicates Z: 7 8.553 2.045 0.738 0.679 0.833 0.500 N 1.000 7 residues pruned to eliminate duplicates Z: 7 4.481 1.956 0.553 0.579 0.500 0.333 N 1.117 7 residues pruned to eliminate duplicates Z: 13 9.411 1.858 0.545 0.502 0.833 0.417 CB 1.133 9 residues pruned to eliminate duplicates 6 1.510 1.237 -0.155 0.372 0.800 0.400 CB 0.927 ? Z: 7 4.914 1.805 0.561 0.782 0.667 0.333 CB 0.833 7 residues pruned to eliminate duplicates Z: 12 12.631 1.874 0.509 0.608 1.000 0.455 CB 1.216 12 residues pruned to eliminate duplicates Z: 13 10.286 1.809 0.775 0.473 0.750 0.167 CA 1.267 13 residues pruned to eliminate duplicates Z: 12 10.338 1.887 0.642 0.619 0.727 0.545 CB 1.236 19 residues pruned to eliminate duplicates Z: 10 8.263 1.946 0.291 0.723 0.889 0.556 CB 1.009 10 residues pruned to eliminate duplicates Z: 12 6.353 1.857 0.480 0.600 0.727 0.273 CB 0.871 12 residues pruned to eliminate duplicates Z: 15 7.572 1.829 0.401 0.497 0.714 0.429 CB 1.109 15 residues pruned to eliminate duplicates 7 1.346 1.443 0.781 0.324 0.667 0.500 CB 0.389 ? Z: 11 14.718 1.910 0.614 0.672 1.000 0.600 CB 1.288 13 residues pruned to eliminate duplicates Z: 8 17.457 1.951 0.870 0.790 0.857 0.286 N 1.636 11 residues pruned to eliminate duplicates Z: 10 14.262 1.857 0.545 0.760 1.000 0.556 CB 1.316 10 residues pruned to eliminate duplicates Z: 9 13.332 1.899 0.612 0.554 0.875 0.625 N 1.669 9 residues pruned to eliminate duplicates Z: 10 18.176 1.867 1.027 0.687 1.000 0.333 N 1.349 9 residues pruned to eliminate duplicates Z: 9 17.968 1.889 1.076 0.828 1.000 0.625 CA 1.220 9 residues pruned to eliminate duplicates Z: 9 16.296 1.907 0.870 0.890 1.000 1.000 N 1.162 9 residues pruned to eliminate duplicates Z: 6 2.854 1.594 -0.079 0.466 1.000 0.800 CB 0.900 Z: 6 5.763 1.745 0.433 0.630 0.800 0.400 CA 1.140 Z: 6 3.604 1.589 0.255 0.434 0.800 0.600 CA 1.081 6 residues pruned to eliminate duplicates Z: 10 7.569 1.951 0.338 0.407 0.778 0.333 CA 1.370 24 residues pruned to eliminate duplicates Z: 10 7.725 1.701 0.384 0.547 0.889 0.778 CA 1.174 10 residues pruned to eliminate duplicates Z: 11 3.930 1.853 0.129 0.192 0.600 0.400 CA 1.431 11 residues pruned to eliminate duplicates Z: 12 7.330 1.773 0.398 0.365 0.818 0.364 CA 1.260 12 residues pruned to eliminate duplicates Z: 8 15.912 1.889 0.673 0.777 1.000 0.714 CB 1.490 7 residues pruned to eliminate duplicates Z: 8 12.279 1.868 0.517 0.823 0.857 0.714 CB 1.444 8 residues pruned to eliminate duplicates Z: 8 4.627 1.655 0.541 0.522 0.714 0.286 CB 0.939 8 residues pruned to eliminate duplicates Z: 8 8.906 1.805 0.739 0.518 0.857 0.286 CB 1.229 8 residues pruned to eliminate duplicates Z: 6 13.653 2.019 0.596 0.694 1.000 0.400 CB 1.587 6 residues pruned to eliminate duplicates Z: 11 5.213 1.656 0.217 0.384 0.900 0.100 CB 1.028 10 residues pruned to eliminate duplicates Z: 9 13.560 1.927 0.254 0.744 1.000 0.500 CB 1.594 9 residues pruned to eliminate duplicates Z: 6 4.220 2.072 -0.059 0.341 0.800 0.000 CB 1.438 6 residues pruned to eliminate duplicates Z: 12 5.105 1.735 0.412 0.384 0.636 0.091 N 1.117 12 residues pruned to eliminate duplicates Z: 9 6.267 1.840 0.229 0.423 0.875 0.500 CB 1.214 11 residues pruned to eliminate duplicates Z: 11 17.576 2.000 0.631 0.788 1.000 0.700 CB 1.323 10 residues pruned to eliminate duplicates Z: 10 12.106 1.977 0.201 0.847 1.000 0.667 CB 1.262 10 residues pruned to eliminate duplicates Z: 12 13.641 2.044 0.166 0.775 1.000 0.545 CB 1.354 12 residues pruned to eliminate duplicates Z: 14 18.904 1.955 0.579 0.818 0.846 0.615 CB 1.523 13 residues pruned to eliminate duplicates Z: 12 23.280 2.076 0.593 0.839 1.000 0.727 N 1.585 13 residues pruned to eliminate duplicates Z: 9 16.010 1.916 0.901 0.817 0.875 0.625 CB 1.349 8 residues pruned to eliminate duplicates Z: 12 18.897 2.049 0.652 0.846 0.909 0.636 CB 1.376 12 residues pruned to eliminate duplicates Z: 15 10.474 1.897 0.387 0.510 0.929 0.286 CB 1.135 15 residues pruned to eliminate duplicates Z: 10 16.051 1.983 0.725 0.602 1.000 0.333 CB 1.420 10 residues pruned to eliminate duplicates Z: 16 15.255 2.075 0.531 0.575 0.867 0.533 CB 1.331 15 residues pruned to eliminate duplicates Z: 6 13.934 2.037 0.637 0.844 1.000 0.600 CB 1.391 6 residues pruned to eliminate duplicates Z: 6 12.406 1.997 0.672 0.846 1.000 1.000 CB 1.234 7 residues pruned to eliminate duplicates Z: 17 20.044 1.971 0.543 0.878 0.938 0.812 CB 1.275 17 residues pruned to eliminate duplicates Z: 17 28.587 2.083 0.579 0.795 1.000 0.500 CB 1.678 17 residues pruned to eliminate duplicates Z: 17 30.014 2.028 0.758 0.841 0.938 0.625 CB 1.674 17 residues pruned to eliminate duplicates Z: 14 22.044 2.059 0.701 0.725 0.923 0.769 CB 1.544 14 residues pruned to eliminate duplicates Z: 14 24.041 2.055 0.719 0.715 1.000 0.846 CB 1.554 14 residues pruned to eliminate duplicates Z: 12 13.884 1.990 0.555 0.558 0.818 0.545 CA 1.562 12 residues pruned to eliminate duplicates Z: 16 14.449 2.060 0.498 0.535 0.800 0.333 CB 1.459 16 residues pruned to eliminate duplicates Z: 11 20.283 2.275 0.783 0.552 0.900 0.600 CA 1.670 11 residues pruned to eliminate duplicates Z: 13 16.720 2.163 0.694 0.483 0.917 0.750 CA 1.461 13 residues pruned to eliminate duplicates Z: 10 18.307 2.205 0.625 0.637 1.000 0.444 CA 1.497 10 residues pruned to eliminate duplicates Z: 13 18.725 2.185 0.611 0.487 1.000 0.417 N 1.555 13 residues pruned to eliminate duplicates Z: 24 18.099 2.135 0.299 0.486 0.826 0.478 CA 1.670 24 residues pruned to eliminate duplicates Z: 8 4.946 1.941 0.189 0.141 1.000 0.286 N 1.265 6 residues pruned to eliminate duplicates Z: 22 26.383 2.162 0.420 0.798 0.952 0.857 CB 1.518 30 residues pruned to eliminate duplicates Z: 22 15.263 2.085 0.466 0.415 0.810 0.429 CB 1.471 21 residues pruned to eliminate duplicates Z: 7 10.792 2.084 0.365 0.697 1.000 0.333 N 1.293 9 residues pruned to eliminate duplicates Z: 16 35.999 2.307 0.765 0.867 1.000 0.667 CB 1.670 16 residues pruned to eliminate duplicates Z: 8 9.078 2.209 0.985 0.479 0.571 0.429 N 1.398 8 residues pruned to eliminate duplicates Z: 13 22.005 2.036 1.126 0.605 0.917 0.583 CB 1.449 13 residues pruned to eliminate duplicates Z: 22 43.203 2.326 0.870 0.697 1.000 0.476 CB 1.810 18 residues pruned to eliminate duplicates Z: 15 37.933 2.440 0.833 0.877 0.929 0.500 CB 1.773 15 residues pruned to eliminate duplicates Z: 12 17.747 2.296 0.666 0.736 0.727 0.455 CA 1.556 12 residues pruned to eliminate duplicates Z: 24 23.730 2.094 0.868 0.581 0.913 0.478 CB 1.282 24 residues pruned to eliminate duplicates Z: 19 32.292 2.266 1.095 0.715 0.889 0.556 CB 1.485 17 residues pruned to eliminate duplicates Z: 17 28.975 2.360 0.828 0.852 0.875 0.500 CB 1.420 17 residues pruned to eliminate duplicates Z: 17 18.274 2.085 1.057 0.548 0.812 0.438 CB 1.251 17 residues pruned to eliminate duplicates Z: 23 18.021 2.072 0.821 0.471 0.773 0.455 CB 1.358 23 residues pruned to eliminate duplicates Z: 15 29.611 2.295 1.162 0.732 0.929 0.786 CB 1.394 16 residues pruned to eliminate duplicates Z: 12 32.496 2.307 0.964 0.856 1.000 0.818 CA 1.594 12 residues pruned to eliminate duplicates Z: 16 17.384 2.155 0.841 0.597 0.800 0.533 CB 1.289 16 residues pruned to eliminate duplicates 182 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 7 D: 6 E: 6 F: 6 G: 10 H: 7 I: 6 J: 20 K: 12 L: 10 M: 17 N: 8 O: 14 P: 17 Q: 23 CC for partial structure against native data = 14.97 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.468, Connect. = 0.641 for dens.mod. cycle 1 = 0.300, Contrast = 0.540, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.585, Connect. = 0.704 for dens.mod. cycle 3 = 0.300, Contrast = 0.584, Connect. = 0.712 for dens.mod. cycle 4 = 0.300, Contrast = 0.581, Connect. = 0.718 for dens.mod. cycle 5 = 0.300, Contrast = 0.578, Connect. = 0.722 for dens.mod. cycle 6 = 0.300, Contrast = 0.575, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.573, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.570, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.568, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3283 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 588 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 17.499 1.970 0.679 0.789 0.917 0.583 CA 1.293 B: 8 16.332 2.071 0.661 0.774 1.000 0.714 CA 1.409 8 residues pruned to eliminate duplicates C: 18 30.076 2.143 0.726 0.858 0.941 0.706 CB 1.543 D: 13 21.336 2.249 0.412 0.816 1.000 0.750 CB 1.473 6 residues pruned to eliminate duplicates E: 10 22.021 2.165 0.792 0.814 0.889 0.889 N 1.620 10 residues pruned to eliminate duplicates F: 15 18.573 2.082 0.887 0.734 0.857 0.571 CA 1.194 14 residues pruned to eliminate duplicates G: 12 9.570 1.985 0.306 0.420 0.909 0.364 CA 1.332 H: 8 7.725 1.739 0.319 0.732 0.857 0.571 CB 1.205 I: 6 2.102 1.610 -0.010 0.297 0.800 0.400 N 0.926 J: 9 9.764 2.122 0.234 0.465 0.875 0.500 CA 1.561 10 residues pruned to eliminate duplicates K: 12 16.743 2.077 1.007 0.797 1.000 0.818 CB 0.934 12 residues pruned to eliminate duplicates L: 11 15.775 1.966 0.422 0.779 1.000 0.800 CA 1.395 11 residues pruned to eliminate duplicates M: 17 32.378 2.174 0.654 0.867 1.000 0.812 CB 1.647 17 residues pruned to eliminate duplicates N: 18 33.258 2.142 0.668 0.898 1.000 0.824 CB 1.615 18 residues pruned to eliminate duplicates O: 11 13.226 1.955 0.653 0.857 0.800 0.700 CB 1.192 P: 6 10.423 2.232 0.608 0.655 0.800 0.800 N 1.405 6 residues pruned to eliminate duplicates Q: 6 8.000 1.909 0.469 0.533 0.800 0.400 CA 1.543 R: 12 4.489 1.765 0.214 0.265 0.636 0.455 CB 1.297 S: 7 14.117 2.142 0.622 0.877 0.833 0.833 CA 1.445 T: 19 22.574 2.200 0.678 0.790 0.833 0.444 CB 1.340 21 residues pruned to eliminate duplicates U: 8 2.302 1.704 0.429 0.196 0.571 0.143 CB 0.898 V: 7 2.998 1.789 -0.193 0.361 1.000 0.333 CB 0.985 W: 13 19.288 2.036 0.612 0.872 0.917 0.500 CB 1.349 10 residues pruned to eliminate duplicates X: 14 14.911 2.175 0.611 0.800 0.692 0.385 CB 1.312 14 residues pruned to eliminate duplicates Y: 10 4.179 1.683 0.177 0.270 0.889 0.444 CB 1.027 Z: 8 3.417 1.667 0.348 0.491 0.857 0.571 CB 0.677 Z: 10 12.676 1.849 0.483 0.726 0.889 0.667 CB 1.414 Z: 13 25.627 2.189 0.672 0.845 1.000 0.750 CA 1.503 13 residues pruned to eliminate duplicates Z: 12 32.200 2.376 1.067 0.845 0.909 0.455 CB 1.616 14 residues pruned to eliminate duplicates Z: 8 5.084 1.529 0.316 0.679 0.714 0.571 N 1.134 9 residues pruned to eliminate duplicates Z: 6 3.372 1.454 0.930 0.617 0.600 0.400 N 0.802 6 residues pruned to eliminate duplicates Z: 11 24.399 2.353 0.836 0.715 0.900 0.500 CA 1.633 11 residues pruned to eliminate duplicates Z: 6 6.710 1.883 0.772 0.726 0.800 0.400 CB 0.917 Z: 7 5.764 1.604 0.236 0.719 0.833 0.667 N 1.169 Z: 18 23.872 1.956 0.705 0.779 0.941 0.706 CB 1.442 18 residues pruned to eliminate duplicates Z: 9 16.894 1.774 0.948 0.863 0.875 0.875 CA 1.449 9 residues pruned to eliminate duplicates Z: 7 7.359 1.655 0.516 0.755 0.667 0.333 CB 1.431 Z: 11 16.601 1.942 0.331 0.852 1.000 0.500 CB 1.502 11 residues pruned to eliminate duplicates Z: 8 4.240 1.640 0.469 0.728 0.857 0.714 CB 0.632 Z: 8 14.357 1.861 0.627 0.846 1.000 0.857 CB 1.332 6 residues pruned to eliminate duplicates Z: 17 21.584 2.019 0.693 0.765 0.875 0.562 CB 1.426 17 residues pruned to eliminate duplicates Z: 18 35.538 2.068 0.912 0.896 1.000 0.824 CB 1.562 18 residues pruned to eliminate duplicates Z: 11 18.671 2.297 0.663 0.861 0.800 0.700 CA 1.419 11 residues pruned to eliminate duplicates Z: 8 14.555 1.992 0.861 0.798 0.857 0.429 CB 1.333 8 residues pruned to eliminate duplicates Z: 7 5.024 1.893 0.550 0.284 0.667 0.167 CB 1.337 7 residues pruned to eliminate duplicates Z: 7 13.907 2.010 0.773 0.741 0.833 0.833 CB 1.540 7 residues pruned to eliminate duplicates Z: 6 4.271 1.649 0.329 0.513 0.600 0.600 CA 1.435 Z: 14 22.985 2.082 1.143 0.779 0.846 0.538 CA 1.321 14 residues pruned to eliminate duplicates Z: 7 4.641 1.524 0.125 0.465 1.000 0.333 C 1.146 4 residues pruned to eliminate duplicates Z: 11 11.035 1.854 0.389 0.880 0.800 0.700 CB 1.227 11 residues pruned to eliminate duplicates Z: 9 6.060 1.815 0.616 0.634 0.500 0.500 N 1.289 9 residues pruned to eliminate duplicates Z: 17 35.565 2.348 0.932 0.872 0.875 0.500 CB 1.633 17 residues pruned to eliminate duplicates Z: 10 25.583 2.136 1.093 0.844 0.889 0.556 CA 1.597 17 residues pruned to eliminate duplicates Z: 11 5.025 1.286 0.545 0.444 0.900 0.400 C 0.942 Z: 9 13.169 1.800 0.422 0.855 1.000 0.625 CB 1.342 9 residues pruned to eliminate duplicates Z: 8 7.704 1.634 0.145 0.867 1.000 0.571 N 1.138 7 residues pruned to eliminate duplicates Z: 8 7.017 1.539 0.403 0.693 0.857 0.571 CB 1.200 7 residues pruned to eliminate duplicates Z: 19 37.550 2.275 0.903 0.871 1.000 0.778 CA 1.491 18 residues pruned to eliminate duplicates Z: 14 13.617 1.859 0.480 0.586 1.000 0.615 CA 1.263 Z: 7 4.125 1.817 -0.020 0.403 0.833 0.667 CB 1.256 Z: 6 4.827 1.707 0.141 0.488 1.000 0.600 CB 1.121 7 residues pruned to eliminate duplicates Z: 7 2.868 1.588 0.046 0.393 0.667 0.500 CB 1.184 Z: 8 4.784 1.704 0.063 0.576 0.857 0.429 O 1.082 Z: 12 9.945 1.912 0.618 0.769 0.636 0.364 N 1.200 12 residues pruned to eliminate duplicates Z: 6 2.968 1.755 0.296 0.764 1.000 0.600 CB 0.462 6 residues pruned to eliminate duplicates Z: 12 3.019 1.597 0.682 0.243 0.545 0.273 CB 0.836 Z: 6 6.528 1.434 0.317 0.794 1.000 0.600 CA 1.195 6 residues pruned to eliminate duplicates Z: 9 5.115 1.875 0.169 0.854 1.000 0.625 CB 0.609 8 residues pruned to eliminate duplicates Z: 18 29.978 2.126 0.639 0.900 1.000 0.706 CB 1.491 18 residues pruned to eliminate duplicates Z: 14 19.357 2.082 0.605 0.847 0.923 0.692 CB 1.293 14 residues pruned to eliminate duplicates 6 1.968 1.267 0.121 0.713 0.600 0.600 N 0.851 ? Z: 6 5.308 1.539 0.370 0.758 0.800 0.800 O 1.119 Z: 7 7.032 2.021 0.224 0.819 0.833 0.500 CB 1.056 Z: 6 2.981 1.458 0.173 0.360 0.800 0.400 N 1.133 Z: 8 8.353 1.828 0.466 0.789 0.857 0.857 CA 1.066 8 residues pruned to eliminate duplicates Z: 18 35.907 2.200 1.057 0.905 0.941 0.588 CB 1.456 18 residues pruned to eliminate duplicates Z: 11 9.260 1.746 0.396 0.571 0.900 0.500 CA 1.247 11 residues pruned to eliminate duplicates Z: 9 14.713 1.879 0.746 0.861 1.000 0.375 CB 1.165 9 residues pruned to eliminate duplicates Z: 9 4.392 1.431 0.426 0.249 0.875 0.375 CB 1.161 Z: 11 25.516 2.112 1.158 0.777 0.900 0.500 CB 1.541 11 residues pruned to eliminate duplicates Z: 8 5.678 1.614 0.373 0.532 0.857 0.714 CB 1.096 Z: 7 3.941 1.502 0.946 0.676 0.833 0.333 N 0.562 Z: 9 2.848 1.586 0.107 0.483 0.750 0.625 CB 0.778 Z: 9 11.149 1.860 0.418 0.868 0.875 0.750 CB 1.249 7 residues pruned to eliminate duplicates Z: 8 12.189 1.929 0.687 0.755 0.857 0.571 CA 1.316 8 residues pruned to eliminate duplicates 6 1.745 1.484 0.235 0.100 0.600 0.400 O 1.183 ? 7 1.410 1.338 0.085 0.270 0.667 0.500 CB 0.772 ? Z: 9 4.925 1.354 0.753 0.393 0.750 0.625 N 1.095 Z: 12 19.699 1.957 0.507 0.845 1.000 0.545 N 1.498 13 residues pruned to eliminate duplicates Z: 10 5.042 1.635 0.041 0.483 0.889 0.556 CB 1.130 17 residues pruned to eliminate duplicates Z: 6 4.562 1.812 0.004 0.544 1.000 0.600 CB 1.075 Z: 7 6.135 1.706 1.202 0.826 1.000 0.833 CB 0.503 2 residues pruned to eliminate duplicates Z: 8 8.594 1.783 0.441 0.741 0.857 0.857 CA 1.188 8 residues pruned to eliminate duplicates Z: 10 4.623 1.818 0.134 0.350 0.778 0.556 CB 1.131 8 residues pruned to eliminate duplicates Z: 8 3.936 1.517 0.137 0.462 0.857 0.429 CB 1.047 Z: 6 5.558 1.483 0.657 0.717 0.800 0.800 O 1.040 6 residues pruned to eliminate duplicates Z: 8 9.526 1.724 0.768 0.760 0.714 0.571 O 1.313 6 residues pruned to eliminate duplicates Z: 6 2.441 1.275 0.377 0.353 1.000 0.800 CB 0.729 Z: 6 5.916 1.762 0.487 0.471 1.000 0.800 N 1.041 Z: 6 5.221 1.562 0.526 0.432 0.800 0.600 CA 1.313 Z: 19 19.344 1.987 0.448 0.851 0.889 0.722 CB 1.319 19 residues pruned to eliminate duplicates Z: 7 4.674 1.610 0.632 0.445 0.667 0.333 N 1.153 Z: 9 5.483 1.660 0.345 0.446 0.875 0.375 CB 1.049 Z: 7 6.987 1.787 0.336 0.577 1.000 0.667 CA 1.110 7 residues pruned to eliminate duplicates Z: 8 3.172 1.401 0.593 0.466 0.571 0.571 N 0.973 Z: 17 37.636 2.333 1.011 0.865 0.938 0.625 CB 1.567 17 residues pruned to eliminate duplicates Z: 14 4.218 1.652 0.202 0.169 0.846 0.308 N 1.040 Z: 6 6.688 1.808 0.573 0.620 1.000 0.600 CB 0.939 6 1.604 1.135 0.400 0.682 0.800 0.400 CB 0.477 ? Z: 7 2.607 1.324 0.417 0.269 0.833 0.333 CB 0.885 Z: 7 3.371 1.423 0.662 0.246 0.833 0.500 CB 0.936 Z: 7 19.779 2.133 0.860 0.862 1.000 0.667 CB 1.493 7 residues pruned to eliminate duplicates Z: 11 9.507 1.832 0.235 0.462 0.900 0.400 CA 1.535 11 residues pruned to eliminate duplicates 6 1.516 1.298 0.128 0.282 0.600 0.400 O 0.987 ? 7 0.552 1.099 -0.162 0.090 0.667 0.500 CB 0.622 ? Z: 7 2.447 1.215 0.813 0.402 0.833 0.333 N 0.603 Z: 7 3.424 1.705 -0.023 0.249 0.833 0.333 N 1.344 Z: 11 11.147 1.950 0.426 0.684 0.800 0.400 CA 1.338 11 residues pruned to eliminate duplicates Z: 8 4.107 1.634 0.291 0.211 0.857 0.429 CB 1.208 4 residues pruned to eliminate duplicates Z: 6 5.302 1.321 1.036 0.590 1.000 0.400 CB 0.809 Z: 6 3.901 1.435 0.393 0.227 1.000 0.600 CB 1.201 6 1.518 1.080 0.298 0.604 1.000 0.400 CB 0.439 ? Z: 8 7.277 1.686 0.116 0.726 1.000 0.714 CA 1.193 7 residues pruned to eliminate duplicates Z: 6 2.945 1.627 0.459 0.317 0.600 0.400 CB 1.132 Z: 6 3.635 1.555 0.658 0.383 0.600 0.400 N 1.190 6 residues pruned to eliminate duplicates Z: 9 3.888 1.723 0.320 0.087 0.750 0.375 CB 1.373 9 residues pruned to eliminate duplicates Z: 7 4.323 1.319 0.434 0.476 1.000 0.667 N 0.956 Z: 7 4.045 1.925 0.581 0.240 0.667 0.500 CB 1.100 7 residues pruned to eliminate duplicates 6 0.785 1.211 0.844 0.349 0.800 0.400 CB 0.232 ? Z: 6 2.185 0.907 0.524 0.725 1.000 0.800 C 0.577 Z: 6 2.320 0.952 0.432 0.606 1.000 0.600 O 0.689 Z: 9 7.518 1.697 0.467 0.668 0.875 0.500 CA 1.045 9 residues pruned to eliminate duplicates Z: 12 3.572 1.344 0.475 0.358 0.727 0.545 CB 0.870 9 residues pruned to eliminate duplicates Z: 10 4.611 1.692 0.451 0.442 0.667 0.222 CB 0.996 Z: 12 7.981 1.665 0.444 0.697 0.636 0.455 O 1.313 12 residues pruned to eliminate duplicates Z: 9 2.262 1.204 0.399 0.226 0.750 0.375 N 0.872 Z: 12 7.568 1.681 0.770 0.396 0.818 0.273 CB 1.046 Z: 6 4.681 1.428 0.653 0.425 1.000 0.600 CB 0.959 Z: 7 3.835 1.319 0.892 0.363 0.667 0.333 CA 1.090 7 1.653 1.319 0.072 0.269 0.667 0.500 CB 0.932 ? Z: 6 4.198 1.306 0.497 0.624 1.000 0.400 CB 0.855 Z: 6 6.953 1.730 0.559 0.779 0.800 0.600 N 1.127 6 residues pruned to eliminate duplicates Z: 6 3.753 1.681 0.571 0.223 0.800 0.400 CA 1.098 Z: 8 2.975 1.456 0.840 0.241 0.714 0.429 CA 0.793 Z: 6 2.219 1.939 0.839 0.100 0.800 0.600 CB 0.580 Z: 6 2.341 1.519 0.448 0.432 0.600 0.400 CB 0.851 Z: 10 4.881 1.403 0.738 0.347 0.889 0.778 CB 0.886 9 1.983 1.478 0.218 0.203 0.750 0.375 CB 0.738 ? Z: 11 4.088 1.811 0.146 0.295 0.600 0.400 CB 1.307 11 residues pruned to eliminate duplicates Z: 7 3.246 1.340 0.658 0.599 1.000 0.667 N 0.543 Z: 7 13.863 2.075 0.516 0.735 1.000 0.667 CB 1.457 7 residues pruned to eliminate duplicates Z: 8 3.021 1.538 0.282 0.387 0.857 0.286 O 0.761 4 residues pruned to eliminate duplicates Z: 8 3.623 1.426 0.545 0.570 0.857 0.429 CB 0.678 Z: 6 4.279 1.216 0.705 0.797 1.000 0.800 CB 0.711 Z: 6 8.168 1.731 0.533 0.804 0.800 0.600 CA 1.320 7 residues pruned to eliminate duplicates Z: 8 4.328 1.680 0.534 0.289 0.714 0.286 CB 1.127 8 residues pruned to eliminate duplicates Z: 7 2.329 1.322 0.458 0.355 0.833 0.500 N 0.692 Using tripeptides from previous cycle as seeds Z: 9 9.752 1.677 0.320 0.771 1.000 0.875 CA 1.226 9 residues pruned to eliminate duplicates Z: 9 11.171 1.710 0.399 0.741 1.000 0.500 CA 1.330 9 residues pruned to eliminate duplicates Z: 8 10.251 1.812 0.436 0.739 0.857 0.714 CA 1.403 8 residues pruned to eliminate duplicates Z: 7 7.188 1.610 0.336 0.770 1.000 0.667 CA 1.074 7 residues pruned to eliminate duplicates Z: 9 10.462 1.600 0.537 0.751 0.875 0.375 CA 1.374 9 residues pruned to eliminate duplicates Z: 6 3.256 1.781 0.370 0.285 0.600 0.400 N 1.268 5 residues pruned to eliminate duplicates Z: 6 7.598 1.771 0.440 0.654 0.800 0.400 CB 1.444 6 residues pruned to eliminate duplicates Z: 9 4.974 1.444 0.426 0.394 0.875 0.250 CA 1.092 6 residues pruned to eliminate duplicates Z: 6 5.320 1.570 0.448 0.717 0.600 0.200 CA 1.433 6 residues pruned to eliminate duplicates Z: 6 5.631 1.606 0.417 0.782 0.600 0.400 N 1.438 6 residues pruned to eliminate duplicates Z: 6 3.036 1.531 0.720 0.300 0.800 0.200 CB 0.806 Z: 6 4.509 1.892 0.536 0.284 0.800 0.600 CA 1.106 6 residues pruned to eliminate duplicates Z: 9 6.829 1.851 0.417 0.337 0.750 0.625 CA 1.465 10 residues pruned to eliminate duplicates Z: 6 2.405 1.358 0.203 0.306 0.800 0.200 CA 1.021 5 residues pruned to eliminate duplicates Z: 6 5.445 1.840 0.291 0.697 0.600 0.400 O 1.427 6 residues pruned to eliminate duplicates Z: 9 2.053 1.379 0.296 0.334 0.625 0.375 CB 0.779 9 residues pruned to eliminate duplicates Z: 12 4.388 1.666 0.116 0.321 0.727 0.273 CB 1.192 7 residues pruned to eliminate duplicates Z: 7 4.578 1.382 0.371 0.333 1.000 0.500 CA 1.185 9 residues pruned to eliminate duplicates Z: 12 15.763 2.036 0.591 0.713 0.909 0.455 CA 1.330 12 residues pruned to eliminate duplicates Z: 16 13.952 1.916 0.619 0.589 0.867 0.467 CA 1.231 16 residues pruned to eliminate duplicates Z: 17 11.352 1.873 0.570 0.510 0.750 0.562 CA 1.274 15 residues pruned to eliminate duplicates Z: 14 10.317 1.730 0.594 0.661 0.769 0.462 CA 1.162 14 residues pruned to eliminate duplicates Z: 10 9.514 1.892 0.509 0.650 0.889 0.667 CA 1.087 10 residues pruned to eliminate duplicates Z: 11 9.476 1.881 0.315 0.628 0.900 0.800 CA 1.193 11 residues pruned to eliminate duplicates Z: 13 16.979 1.959 0.556 0.645 1.000 0.667 CA 1.404 15 residues pruned to eliminate duplicates Z: 13 14.131 1.850 0.577 0.683 0.833 0.250 N 1.418 13 residues pruned to eliminate duplicates Z: 14 17.089 1.900 0.520 0.599 1.000 0.462 CA 1.494 14 residues pruned to eliminate duplicates Z: 18 15.580 1.811 0.432 0.581 1.000 0.529 N 1.348 17 residues pruned to eliminate duplicates Z: 9 6.234 1.867 0.362 0.648 0.500 0.250 CB 1.509 7 residues pruned to eliminate duplicates Z: 7 5.720 1.743 0.205 0.764 0.833 0.333 CB 1.055 7 residues pruned to eliminate duplicates Z: 11 4.552 1.817 0.265 0.300 0.600 0.300 N 1.305 11 residues pruned to eliminate duplicates Z: 15 6.759 1.903 0.325 0.469 0.643 0.500 CB 1.150 12 residues pruned to eliminate duplicates Z: 9 8.658 1.759 0.426 0.814 0.875 0.625 CB 1.062 9 residues pruned to eliminate duplicates Z: 8 6.669 1.809 0.565 0.505 0.857 0.429 CB 1.034 8 residues pruned to eliminate duplicates Z: 15 8.085 1.844 0.317 0.500 0.714 0.429 CB 1.246 24 residues pruned to eliminate duplicates Z: 9 10.379 1.880 0.274 0.718 1.000 0.375 CB 1.258 13 residues pruned to eliminate duplicates Z: 9 8.934 1.903 0.136 0.746 1.000 0.500 CB 1.172 9 residues pruned to eliminate duplicates Z: 12 6.096 1.996 0.292 0.542 0.545 0.182 CB 1.254 12 residues pruned to eliminate duplicates Z: 6 6.449 1.880 0.519 0.304 1.000 0.200 CB 1.256 6 residues pruned to eliminate duplicates Z: 6 2.725 1.429 0.128 0.559 1.000 0.800 CB 0.714 6 residues pruned to eliminate duplicates Z: 9 12.366 1.945 0.782 0.626 1.000 0.625 CB 1.121 10 residues pruned to eliminate duplicates Z: 9 17.168 1.832 0.668 0.757 1.000 0.375 N 1.581 9 residues pruned to eliminate duplicates Z: 8 15.685 2.073 0.774 0.700 1.000 0.714 CB 1.343 8 residues pruned to eliminate duplicates Z: 9 16.701 1.942 0.743 0.858 1.000 1.000 CA 1.284 9 residues pruned to eliminate duplicates Z: 9 19.415 1.950 0.952 0.800 1.000 0.375 CA 1.387 9 residues pruned to eliminate duplicates Z: 10 16.187 1.836 1.025 0.807 1.000 0.333 CB 1.110 10 residues pruned to eliminate duplicates Z: 7 7.037 1.853 0.593 0.418 0.833 0.333 CA 1.273 7 residues pruned to eliminate duplicates Z: 7 7.542 1.864 0.162 0.476 1.000 0.500 CA 1.458 7 residues pruned to eliminate duplicates Z: 7 6.218 2.166 0.266 0.446 0.667 0.500 CA 1.469 7 residues pruned to eliminate duplicates Z: 11 5.000 1.935 -0.103 0.368 0.800 0.200 CA 1.312 11 residues pruned to eliminate duplicates Z: 13 8.640 1.977 0.158 0.340 0.917 0.333 CB 1.416 13 residues pruned to eliminate duplicates Z: 6 2.636 1.644 0.323 0.220 0.600 0.200 CA 1.255 7 1.085 1.149 0.514 0.358 0.667 0.500 N 0.445 ? Z: 7 13.196 2.185 0.610 0.749 0.833 0.333 CB 1.471 7 residues pruned to eliminate duplicates Z: 11 11.363 1.861 0.559 0.642 0.900 0.300 CB 1.205 11 residues pruned to eliminate duplicates Z: 7 16.130 2.189 0.955 0.795 0.833 0.333 CB 1.425 7 residues pruned to eliminate duplicates Z: 11 9.936 1.903 0.586 0.661 0.800 0.400 CB 1.121 11 residues pruned to eliminate duplicates Z: 11 11.815 1.879 0.627 0.635 0.900 0.500 CB 1.197 11 residues pruned to eliminate duplicates Z: 7 15.080 2.124 0.663 0.722 1.000 0.667 CB 1.427 8 residues pruned to eliminate duplicates Z: 8 8.637 1.846 -0.021 0.755 1.000 0.571 CB 1.440 6 residues pruned to eliminate duplicates Z: 9 7.145 1.774 0.595 0.757 0.750 0.750 CB 0.947 9 residues pruned to eliminate duplicates Z: 11 8.567 1.856 0.702 0.424 0.800 0.500 N 1.161 11 residues pruned to eliminate duplicates Z: 12 15.306 2.055 0.507 0.759 0.818 0.364 CB 1.447 12 residues pruned to eliminate duplicates Z: 15 11.823 1.884 0.326 0.699 0.929 0.714 CB 1.136 14 residues pruned to eliminate duplicates Z: 12 17.580 1.964 0.449 0.809 0.909 0.545 N 1.566 12 residues pruned to eliminate duplicates Z: 11 14.059 2.105 0.305 0.798 0.900 0.500 CB 1.385 11 residues pruned to eliminate duplicates Z: 13 21.200 2.022 0.594 0.700 1.000 0.417 CB 1.581 13 residues pruned to eliminate duplicates Z: 12 15.547 1.934 0.807 0.767 0.818 0.273 N 1.295 11 residues pruned to eliminate duplicates Z: 13 17.238 2.006 0.662 0.798 0.833 0.417 CB 1.379 13 residues pruned to eliminate duplicates Z: 9 9.301 1.628 0.857 0.564 0.875 0.375 CB 1.168 9 residues pruned to eliminate duplicates Z: 9 11.681 1.943 0.891 0.752 0.750 0.375 CB 1.197 9 residues pruned to eliminate duplicates Z: 18 33.454 2.129 0.758 0.849 0.941 0.765 CB 1.706 18 residues pruned to eliminate duplicates Z: 18 15.294 1.987 0.599 0.514 0.765 0.588 CB 1.506 18 residues pruned to eliminate duplicates Z: 10 8.335 1.688 0.702 0.634 0.778 0.667 N 1.096 10 residues pruned to eliminate duplicates Z: 20 23.072 2.082 0.757 0.704 0.737 0.632 CB 1.631 20 residues pruned to eliminate duplicates Z: 16 24.327 2.228 0.743 0.789 0.733 0.667 CB 1.712 16 residues pruned to eliminate duplicates Z: 17 33.395 2.228 0.718 0.838 0.938 0.688 CB 1.739 17 residues pruned to eliminate duplicates Z: 17 34.343 2.221 0.671 0.829 1.000 0.750 N 1.741 17 residues pruned to eliminate duplicates Z: 19 31.544 2.087 0.799 0.771 1.000 0.667 CB 1.558 19 residues pruned to eliminate duplicates Z: 17 27.297 2.168 0.642 0.744 0.938 0.688 CB 1.644 17 residues pruned to eliminate duplicates Z: 18 30.206 2.168 0.725 0.802 0.882 0.588 CB 1.705 18 residues pruned to eliminate duplicates Z: 18 23.702 2.142 0.621 0.703 0.824 0.647 N 1.672 18 residues pruned to eliminate duplicates Z: 18 22.636 2.101 0.576 0.726 0.882 0.647 N 1.532 18 residues pruned to eliminate duplicates Z: 16 12.236 1.959 0.553 0.445 0.800 0.467 N 1.374 16 residues pruned to eliminate duplicates Z: 12 18.172 2.033 0.719 0.658 0.818 0.364 N 1.654 12 residues pruned to eliminate duplicates Z: 17 20.658 1.988 0.606 0.541 0.938 0.438 N 1.657 17 residues pruned to eliminate duplicates Z: 13 9.768 1.912 0.486 0.415 0.833 0.417 CB 1.301 13 residues pruned to eliminate duplicates Z: 7 5.526 1.828 0.445 0.281 1.000 0.333 CA 1.093 7 residues pruned to eliminate duplicates Z: 12 9.658 2.065 0.352 0.367 0.818 0.182 N 1.470 10 residues pruned to eliminate duplicates Z: 7 5.604 1.764 0.300 0.326 0.833 0.000 N 1.449 7 residues pruned to eliminate duplicates Z: 15 12.384 1.862 0.737 0.475 0.857 0.429 N 1.225 24 residues pruned to eliminate duplicates Z: 9 15.367 1.983 0.427 0.781 1.000 0.750 N 1.499 9 residues pruned to eliminate duplicates Z: 22 21.739 2.161 0.557 0.618 0.762 0.524 N 1.655 22 residues pruned to eliminate duplicates Z: 20 14.688 2.104 0.488 0.344 0.842 0.526 CA 1.514 20 residues pruned to eliminate duplicates Z: 13 11.429 2.024 0.534 0.404 0.750 0.167 N 1.568 13 residues pruned to eliminate duplicates Z: 11 10.259 2.089 0.571 0.524 0.700 0.200 CB 1.379 11 residues pruned to eliminate duplicates Z: 23 25.479 2.124 0.804 0.643 0.864 0.455 CB 1.435 23 residues pruned to eliminate duplicates Z: 22 33.106 2.126 0.963 0.713 0.952 0.571 CB 1.497 22 residues pruned to eliminate duplicates Z: 14 22.599 2.237 0.648 0.640 1.000 0.615 CA 1.491 14 residues pruned to eliminate duplicates Z: 8 17.484 2.316 1.084 0.683 0.714 0.143 CA 1.621 8 residues pruned to eliminate duplicates Z: 17 25.374 2.185 0.979 0.672 0.812 0.438 N 1.540 17 residues pruned to eliminate duplicates Z: 19 35.440 2.275 1.030 0.766 0.944 0.389 CB 1.513 19 residues pruned to eliminate duplicates Z: 16 20.401 2.210 0.601 0.600 1.000 0.667 CB 1.353 16 residues pruned to eliminate duplicates Z: 14 22.947 2.269 0.814 0.676 0.846 0.692 CB 1.553 14 residues pruned to eliminate duplicates Z: 21 17.688 1.982 0.672 0.391 0.900 0.400 N 1.488 21 residues pruned to eliminate duplicates Z: 19 29.252 2.186 0.846 0.725 0.944 0.667 N 1.476 19 residues pruned to eliminate duplicates Z: 21 23.144 2.216 0.762 0.482 0.800 0.550 CB 1.688 21 residues pruned to eliminate duplicates 197 residues left after pruning, divided into chains as follows: A: 18 B: 7 C: 7 D: 9 E: 15 F: 9 G: 14 H: 12 I: 15 J: 11 K: 9 L: 8 M: 16 N: 30 O: 17 CC for partial structure against native data = 14.33 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.472, Connect. = 0.640 for dens.mod. cycle 1 = 0.300, Contrast = 0.546, Connect. = 0.669 for dens.mod. cycle 2 = 0.300, Contrast = 0.590, Connect. = 0.705 for dens.mod. cycle 3 = 0.300, Contrast = 0.585, Connect. = 0.712 for dens.mod. cycle 4 = 0.300, Contrast = 0.581, Connect. = 0.717 for dens.mod. cycle 5 = 0.300, Contrast = 0.576, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.573, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.571, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.569, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.567, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3274 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 595 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 15.049 2.276 0.425 0.854 0.889 0.889 CA 1.285 B: 11 19.051 2.367 0.155 0.905 1.000 0.900 CB 1.569 10 residues pruned to eliminate duplicates C: 18 25.497 2.204 0.483 0.856 0.941 0.765 CA 1.482 11 residues pruned to eliminate duplicates D: 11 29.435 2.400 0.845 0.810 1.000 0.700 CA 1.604 13 residues pruned to eliminate duplicates E: 12 21.294 2.189 1.108 0.702 0.818 0.545 CA 1.415 12 residues pruned to eliminate duplicates F: 11 8.364 2.048 0.510 0.811 0.900 0.900 CB 0.725 11 residues pruned to eliminate duplicates G: 10 21.574 2.107 0.649 0.853 1.000 0.556 CA 1.530 H: 16 25.281 2.106 0.768 0.888 0.933 0.533 CB 1.353 10 residues pruned to eliminate duplicates I: 17 33.385 2.127 0.737 0.915 1.000 0.750 CB 1.596 16 residues pruned to eliminate duplicates J: 13 9.477 1.969 0.275 0.391 0.917 0.417 CB 1.334 K: 16 31.649 2.205 0.859 0.848 0.933 0.800 CB 1.585 17 residues pruned to eliminate duplicates L: 18 28.571 2.157 0.742 0.811 0.882 0.647 CB 1.594 18 residues pruned to eliminate duplicates M: 17 44.375 2.363 0.935 0.908 1.000 0.562 CB 1.723 16 residues pruned to eliminate duplicates N: 16 32.277 2.268 0.761 0.875 0.933 0.667 CB 1.627 16 residues pruned to eliminate duplicates O: 10 13.641 1.799 0.305 0.797 1.000 0.889 CA 1.492 10 residues pruned to eliminate duplicates P: 17 32.274 2.153 0.684 0.868 1.000 0.750 CB 1.627 17 residues pruned to eliminate duplicates Q: 17 25.042 2.329 0.451 0.814 0.812 0.750 CA 1.735 17 residues pruned to eliminate duplicates R: 23 18.726 1.833 0.638 0.815 0.818 0.591 CB 1.236 23 residues pruned to eliminate duplicates S: 18 27.756 2.210 0.639 0.871 0.882 0.529 CB 1.537 18 residues pruned to eliminate duplicates T: 14 18.129 2.126 0.599 0.823 0.769 0.615 CB 1.454 14 residues pruned to eliminate duplicates U: 9 6.579 1.655 0.256 0.482 0.875 0.375 CB 1.302 V: 11 14.501 1.942 0.751 0.785 0.700 0.600 N 1.499 11 residues pruned to eliminate duplicates W: 14 12.536 1.854 0.543 0.797 0.769 0.538 N 1.218 X: 6 7.789 1.916 0.491 0.602 1.000 0.600 CB 1.106 Y: 18 28.649 2.088 0.816 0.870 0.941 0.647 CB 1.420 18 residues pruned to eliminate duplicates Z: 11 22.804 2.217 0.940 0.864 0.900 0.700 CA 1.365 11 residues pruned to eliminate duplicates Z: 6 16.887 2.173 0.826 0.802 1.000 0.600 CA 1.462 Z: 16 24.334 2.121 0.605 0.751 0.933 0.600 CB 1.581 16 residues pruned to eliminate duplicates Z: 8 9.638 1.864 0.161 0.778 0.857 0.571 C 1.536 Z: 16 26.444 2.075 0.512 0.885 1.000 0.867 CB 1.572 16 residues pruned to eliminate duplicates Z: 13 21.617 2.011 0.933 0.804 0.917 0.833 CA 1.343 13 residues pruned to eliminate duplicates Z: 9 10.062 1.755 0.323 0.879 1.000 0.875 CA 1.111 9 residues pruned to eliminate duplicates Z: 8 14.067 1.971 0.635 0.816 0.857 0.571 CB 1.463 Z: 7 18.464 1.894 0.996 0.740 1.000 0.333 CA 1.608 7 residues pruned to eliminate duplicates Z: 13 17.346 2.015 0.296 0.869 0.917 0.833 CB 1.527 13 residues pruned to eliminate duplicates Z: 7 4.509 1.790 -0.139 0.510 1.000 0.333 CB 1.182 Z: 6 9.176 2.004 0.957 0.780 0.800 0.800 CB 1.022 6 residues pruned to eliminate duplicates Z: 6 9.428 2.059 0.440 0.402 1.000 0.400 CB 1.576 Z: 6 3.635 1.598 0.359 0.483 0.600 0.400 N 1.269 6 residues pruned to eliminate duplicates Z: 6 13.504 1.991 0.403 0.879 1.000 1.000 CB 1.568 5 residues pruned to eliminate duplicates Z: 8 5.269 1.946 -0.052 0.573 0.714 0.429 CB 1.407 8 residues pruned to eliminate duplicates Z: 17 23.983 2.054 0.633 0.875 0.938 0.875 CB 1.387 17 residues pruned to eliminate duplicates Z: 9 20.846 1.944 0.903 0.817 1.000 0.875 CA 1.512 7 residues pruned to eliminate duplicates Z: 8 8.912 1.924 0.372 0.718 0.714 0.571 CA 1.467 Z: 12 32.144 2.298 0.921 0.906 1.000 0.455 CB 1.561 12 residues pruned to eliminate duplicates Z: 7 3.255 1.625 0.385 0.248 0.833 0.500 CB 0.948 Z: 6 5.872 1.214 0.619 0.791 1.000 0.800 CB 1.035 Z: 8 4.639 1.643 0.130 0.607 0.857 0.429 CB 0.995 8 residues pruned to eliminate duplicates Z: 14 11.136 1.975 0.296 0.657 0.846 0.692 CB 1.232 14 residues pruned to eliminate duplicates Z: 7 3.566 1.455 0.122 0.583 0.833 0.667 CB 0.989 Z: 12 4.777 1.983 0.123 0.391 0.636 0.364 CB 1.142 12 residues pruned to eliminate duplicates Z: 11 9.342 1.832 0.575 0.599 0.800 0.500 N 1.165 Z: 8 6.772 1.710 0.442 0.766 1.000 0.571 CB 0.820 Z: 11 5.708 1.548 0.839 0.236 0.700 0.400 N 1.230 Z: 6 9.569 1.945 0.458 0.738 1.000 0.800 CA 1.218 6 residues pruned to eliminate duplicates Z: 8 10.008 1.814 0.202 0.818 1.000 0.571 N 1.316 7 residues pruned to eliminate duplicates Z: 9 16.915 1.887 1.240 0.779 0.875 0.500 N 1.264 8 residues pruned to eliminate duplicates Z: 7 4.582 1.624 0.576 0.646 1.000 0.500 CB 0.638 7 residues pruned to eliminate duplicates Z: 6 4.276 1.487 0.549 0.524 0.800 0.600 CB 1.014 Z: 7 8.851 1.665 0.336 0.769 1.000 0.333 CB 1.281 8 residues pruned to eliminate duplicates Z: 7 4.950 1.897 0.400 0.295 0.833 0.333 CA 1.148 12 residues pruned to eliminate duplicates Z: 9 3.962 1.646 0.776 0.373 0.625 0.500 CB 0.878 Z: 6 2.223 1.193 0.209 0.780 0.800 0.600 N 0.673 Z: 9 17.945 1.891 0.719 0.841 1.000 0.875 CB 1.456 9 residues pruned to eliminate duplicates Z: 6 3.725 1.764 0.692 0.444 0.600 0.400 N 0.986 Z: 8 6.718 1.609 0.688 0.429 0.857 0.429 CB 1.174 Z: 8 4.561 1.906 0.581 0.118 0.714 0.429 N 1.295 Z: 8 3.322 1.382 0.292 0.436 0.714 0.286 CB 1.052 Z: 9 9.285 1.860 0.177 0.729 0.875 0.625 CB 1.395 8 residues pruned to eliminate duplicates Z: 8 2.792 1.788 0.283 0.440 0.714 0.429 CB 0.685 6 1.809 1.311 0.280 0.677 0.600 0.600 CB 0.683 ? Z: 14 15.710 1.979 0.209 0.845 0.923 0.538 CB 1.467 14 residues pruned to eliminate duplicates Z: 10 4.492 1.846 0.421 0.258 0.667 0.333 CA 1.129 10 residues pruned to eliminate duplicates Z: 8 12.788 2.044 0.878 0.819 1.000 0.714 CB 0.954 8 residues pruned to eliminate duplicates 6 1.738 1.442 0.075 0.369 0.600 0.200 CB 0.962 ? Z: 6 2.945 1.716 -0.370 0.821 1.000 0.600 CB 0.922 6 1.486 1.612 -0.207 0.294 0.800 0.400 CB 0.819 ? Z: 7 8.610 1.604 0.319 0.851 1.000 0.833 CB 1.230 7 residues pruned to eliminate duplicates Z: 7 5.054 1.452 0.310 0.808 0.833 0.667 CB 0.994 7 residues pruned to eliminate duplicates Z: 6 3.305 1.416 0.435 0.771 0.800 0.600 O 0.716 Z: 9 3.129 1.866 -0.012 0.208 0.625 0.250 CB 1.356 9 residues pruned to eliminate duplicates Z: 10 7.182 1.484 0.972 0.398 0.889 0.333 N 1.025 Z: 20 27.910 2.070 0.777 0.800 0.895 0.421 CA 1.497 20 residues pruned to eliminate duplicates Z: 10 8.845 1.799 0.475 0.654 0.778 0.667 CA 1.238 Z: 6 3.251 1.481 0.241 0.653 1.000 0.600 CB 0.686 Z: 6 3.151 1.696 0.474 0.271 0.600 0.400 N 1.218 Z: 12 6.485 1.565 0.624 0.415 0.727 0.273 CA 1.156 12 residues pruned to eliminate duplicates Z: 9 3.608 1.447 0.282 0.268 1.000 0.625 CB 0.896 Z: 17 12.877 1.737 0.602 0.721 0.875 0.562 CB 1.082 17 residues pruned to eliminate duplicates Z: 15 5.851 1.555 0.510 0.202 0.714 0.214 CA 1.328 15 residues pruned to eliminate duplicates Z: 6 2.144 1.910 -0.057 0.742 0.800 0.600 CB 0.536 Z: 8 6.853 1.996 0.822 0.566 1.000 0.857 CA 0.668 8 residues pruned to eliminate duplicates Z: 16 31.194 2.129 0.758 0.893 0.933 0.867 CB 1.655 15 residues pruned to eliminate duplicates Z: 7 10.269 1.729 0.853 0.618 1.000 0.833 CB 1.170 7 residues pruned to eliminate duplicates Z: 8 9.651 1.782 0.482 0.779 1.000 0.857 CB 1.080 8 residues pruned to eliminate duplicates Z: 6 3.792 1.472 0.547 0.298 0.800 0.400 O 1.167 Z: 7 8.101 2.002 0.364 0.651 1.000 0.333 CB 1.052 7 residues pruned to eliminate duplicates 6 1.413 1.452 -0.187 0.349 0.800 0.600 O 0.788 ? Z: 6 2.706 1.416 0.260 0.585 0.800 0.400 CB 0.781 Z: 11 3.927 1.618 0.108 0.393 0.800 0.500 CB 0.970 8 residues pruned to eliminate duplicates Z: 6 6.456 1.758 0.196 0.661 0.800 0.600 CB 1.479 6 residues pruned to eliminate duplicates Z: 10 3.099 1.358 0.523 0.195 0.667 0.333 C 1.077 Z: 6 3.722 1.493 0.883 0.433 0.800 0.600 CB 0.793 Z: 6 4.973 1.659 -0.008 0.575 1.000 0.600 CB 1.257 Z: 10 3.719 1.330 0.541 0.300 1.000 0.556 CB 0.756 Z: 7 6.000 1.453 0.548 0.769 0.833 0.500 C 1.029 Z: 9 12.423 1.853 0.544 0.693 1.000 0.625 CA 1.287 10 residues pruned to eliminate duplicates Z: 7 6.811 1.796 0.441 0.448 1.000 0.667 CB 1.133 Z: 10 5.289 1.904 0.413 0.247 0.667 0.333 CB 1.317 Z: 9 9.793 1.924 0.593 0.691 0.750 0.625 N 1.265 6 residues pruned to eliminate duplicates Z: 7 3.506 1.339 0.486 0.342 0.833 0.333 N 1.025 Z: 7 2.610 1.656 0.405 0.357 0.500 0.333 CB 1.068 Z: 8 6.370 1.478 0.570 0.493 1.000 0.429 N 1.046 Z: 7 19.469 1.983 0.937 0.761 1.000 0.667 N 1.641 Z: 6 2.011 1.077 0.183 0.475 1.000 0.600 CB 0.724 Z: 6 3.620 1.402 0.038 0.775 1.000 0.600 N 0.873 Z: 6 3.086 1.322 0.616 0.634 1.000 0.600 CB 0.570 Z: 8 2.697 1.273 0.328 0.406 0.857 0.429 O 0.776 Z: 7 4.726 1.494 0.405 0.356 1.000 0.667 CB 1.073 Z: 9 2.941 1.261 0.512 0.219 0.750 0.500 O 1.012 Z: 9 3.935 1.450 0.894 0.245 0.875 0.500 CB 0.777 26 residues pruned to eliminate duplicates Z: 10 4.039 1.332 0.357 0.327 0.889 0.556 CB 1.013 Z: 9 3.190 1.470 0.466 0.217 0.750 0.500 CB 0.972 Z: 6 3.303 1.490 0.251 0.471 0.800 0.400 N 1.021 Z: 6 5.718 1.407 0.518 0.740 1.000 0.600 CA 0.965 Z: 6 8.001 1.485 1.023 0.612 1.000 0.400 CA 1.071 Z: 10 3.459 1.726 0.171 0.314 0.667 0.444 CB 1.051 10 residues pruned to eliminate duplicates Z: 7 2.657 1.275 0.096 0.350 0.833 0.500 CB 1.097 Z: 6 4.545 1.557 0.450 0.648 1.000 0.400 CB 0.784 6 residues pruned to eliminate duplicates Z: 11 4.405 1.446 0.433 0.393 0.700 0.400 CB 1.075 Z: 9 13.605 1.978 0.259 0.815 1.000 0.625 CB 1.468 8 residues pruned to eliminate duplicates Z: 6 2.058 1.369 0.233 0.283 0.800 0.600 CB 0.870 Z: 7 2.300 1.408 0.506 0.305 0.667 0.333 N 0.825 Z: 8 2.876 1.370 0.226 0.492 0.857 0.714 CB 0.761 8 residues pruned to eliminate duplicates 6 1.333 1.121 0.305 0.290 0.600 0.600 N 0.860 ? Z: 6 2.842 1.522 0.390 0.481 0.800 0.600 CA 0.765 Z: 6 4.204 1.440 1.124 0.558 1.000 0.600 CB 0.581 3 residues pruned to eliminate duplicates Z: 7 5.316 1.743 0.569 0.780 0.833 0.500 CB 0.744 7 residues pruned to eliminate duplicates Z: 9 14.214 1.958 0.433 0.850 1.000 0.500 CB 1.326 9 residues pruned to eliminate duplicates Z: 12 15.886 2.022 0.514 0.597 0.909 0.727 CA 1.569 12 residues pruned to eliminate duplicates Z: 7 2.257 1.577 -0.006 0.333 0.833 0.500 N 0.846 7 residues pruned to eliminate duplicates Z: 6 2.926 1.549 0.390 0.481 0.600 0.600 O 1.033 Z: 6 2.887 1.146 0.444 0.497 1.000 0.600 C 0.783 Z: 7 2.069 1.325 0.451 0.260 0.833 0.333 CB 0.693 Z: 6 2.450 1.628 0.334 0.448 1.000 0.800 CB 0.532 Z: 8 4.209 1.465 0.452 0.373 0.857 0.286 C 0.999 6 1.833 1.305 -0.042 0.377 0.600 0.600 CB 1.246 ? Z: 8 3.469 1.631 0.806 0.200 0.571 0.571 CB 1.113 Z: 6 2.936 1.185 0.549 0.316 1.000 0.600 CB 0.877 6 1.799 1.135 0.630 0.342 0.800 0.400 N 0.645 ? Using tripeptides from previous cycle as seeds Z: 18 31.572 2.085 0.813 0.871 1.000 0.765 CB 1.478 18 residues pruned to eliminate duplicates Z: 22 12.295 1.962 0.413 0.460 0.714 0.524 CB 1.411 23 residues pruned to eliminate duplicates Z: 18 33.417 2.086 0.795 0.899 1.000 0.706 CB 1.548 24 residues pruned to eliminate duplicates Z: 7 11.833 2.016 0.578 0.859 0.833 0.833 CB 1.340 7 residues pruned to eliminate duplicates Z: 16 26.518 2.085 0.791 0.754 0.933 0.733 CB 1.567 16 residues pruned to eliminate duplicates Z: 17 25.432 2.133 0.754 0.688 0.875 0.688 CB 1.634 17 residues pruned to eliminate duplicates Z: 14 34.734 2.320 0.876 0.841 0.923 0.615 CB 1.788 14 residues pruned to eliminate duplicates Z: 19 20.371 1.989 0.758 0.656 0.778 0.556 CB 1.527 19 residues pruned to eliminate duplicates Z: 15 26.169 2.202 0.813 0.793 0.786 0.643 CB 1.723 15 residues pruned to eliminate duplicates Z: 15 32.795 2.230 0.736 0.825 0.929 0.714 CB 1.841 15 residues pruned to eliminate duplicates Z: 17 25.452 2.124 0.786 0.764 0.938 0.562 CB 1.415 17 residues pruned to eliminate duplicates Z: 12 20.104 2.236 0.648 0.580 0.818 0.273 N 1.862 12 residues pruned to eliminate duplicates Z: 14 18.476 2.130 0.834 0.521 0.769 0.462 CB 1.671 14 residues pruned to eliminate duplicates Z: 15 29.197 2.138 0.743 0.833 0.929 0.786 CB 1.691 15 residues pruned to eliminate duplicates Z: 17 31.411 2.143 0.770 0.751 0.938 0.625 CB 1.765 18 residues pruned to eliminate duplicates Z: 9 33.612 2.304 1.152 0.866 1.000 0.750 CB 1.754 9 residues pruned to eliminate duplicates Z: 6 3.217 1.444 0.252 0.628 0.800 0.800 CB 0.882 Z: 6 5.693 1.397 0.897 0.508 1.000 0.600 N 0.954 Z: 9 10.322 1.890 0.339 0.729 1.000 0.500 CA 1.173 9 residues pruned to eliminate duplicates Z: 8 8.086 1.889 -0.017 0.638 1.000 0.571 CA 1.446 8 residues pruned to eliminate duplicates Z: 9 8.074 1.875 0.138 0.666 0.875 0.750 CA 1.312 9 residues pruned to eliminate duplicates Z: 10 7.660 1.826 0.265 0.574 0.889 0.556 CA 1.158 10 residues pruned to eliminate duplicates Z: 11 7.417 1.764 0.297 0.526 0.900 0.500 CA 1.110 11 residues pruned to eliminate duplicates Z: 9 13.085 1.919 0.762 0.639 0.875 0.375 CA 1.373 9 residues pruned to eliminate duplicates Z: 11 11.328 1.723 0.526 0.677 0.900 0.400 CA 1.286 11 residues pruned to eliminate duplicates Z: 9 5.202 1.671 0.092 0.433 0.750 0.375 N 1.439 Z: 9 6.221 1.692 0.173 0.446 1.000 0.125 CA 1.172 9 residues pruned to eliminate duplicates Z: 10 6.245 1.588 0.229 0.499 0.889 0.556 CA 1.202 10 residues pruned to eliminate duplicates Z: 8 6.047 1.692 0.336 0.685 0.714 0.571 N 1.194 8 residues pruned to eliminate duplicates Z: 10 6.562 1.567 0.240 0.356 1.000 0.444 CB 1.315 10 residues pruned to eliminate duplicates Z: 11 5.949 1.618 0.444 0.404 0.700 0.200 CB 1.273 10 residues pruned to eliminate duplicates Z: 6 9.560 1.918 0.449 0.619 0.800 0.600 CB 1.718 8 residues pruned to eliminate duplicates Z: 6 6.964 1.827 0.455 0.779 0.600 0.400 N 1.527 5 residues pruned to eliminate duplicates Z: 6 2.259 1.406 -0.175 0.461 1.000 0.600 CA 0.906 Z: 8 4.978 1.383 0.429 0.469 0.857 0.286 N 1.146 6 residues pruned to eliminate duplicates Z: 8 3.080 1.445 0.515 0.517 0.571 0.571 CB 0.915 8 residues pruned to eliminate duplicates Z: 13 6.966 1.851 0.164 0.340 0.750 0.583 N 1.483 14 residues pruned to eliminate duplicates Z: 8 7.578 1.599 0.670 0.672 0.714 0.429 N 1.281 7 residues pruned to eliminate duplicates Z: 8 4.392 1.403 0.669 0.696 0.714 0.571 CB 0.830 8 residues pruned to eliminate duplicates Z: 13 5.575 1.837 0.076 0.389 0.667 0.333 CB 1.374 8 residues pruned to eliminate duplicates Z: 7 5.086 1.687 0.260 0.557 0.833 0.333 N 1.108 8 residues pruned to eliminate duplicates Z: 7 7.704 1.683 0.190 0.719 0.833 0.667 C 1.546 7 residues pruned to eliminate duplicates Z: 12 5.966 1.752 -0.050 0.400 0.909 0.455 CB 1.320 12 residues pruned to eliminate duplicates Z: 10 4.337 1.742 0.143 0.271 0.778 0.333 N 1.210 10 residues pruned to eliminate duplicates Z: 10 8.417 1.594 0.307 0.560 1.000 0.333 N 1.271 8 residues pruned to eliminate duplicates Z: 7 2.769 1.636 -0.144 0.455 0.833 0.500 N 1.014 7 residues pruned to eliminate duplicates Z: 8 6.834 1.886 0.297 0.305 0.857 0.571 N 1.529 4 residues pruned to eliminate duplicates Z: 12 11.298 1.867 0.289 0.685 1.000 0.818 CA 1.195 12 residues pruned to eliminate duplicates Z: 13 10.312 1.862 0.466 0.627 1.000 0.583 CA 0.967 17 residues pruned to eliminate duplicates Z: 13 12.237 1.781 0.434 0.700 1.000 0.583 CA 1.153 16 residues pruned to eliminate duplicates Z: 12 13.439 1.844 0.581 0.680 1.000 0.455 N 1.177 12 residues pruned to eliminate duplicates Z: 8 5.502 1.717 0.148 0.718 0.857 0.571 CA 1.010 8 residues pruned to eliminate duplicates Z: 6 7.572 2.138 0.562 0.507 0.800 0.600 CA 1.259 6 residues pruned to eliminate duplicates Z: 8 9.260 1.843 0.456 0.600 1.000 0.571 CA 1.186 7 residues pruned to eliminate duplicates Z: 7 7.313 1.793 0.903 0.634 0.833 0.667 CB 0.926 7 residues pruned to eliminate duplicates Z: 9 6.711 1.849 0.478 0.564 0.875 0.625 N 0.932 8 residues pruned to eliminate duplicates Z: 13 15.310 1.924 0.481 0.680 1.000 0.583 N 1.315 13 residues pruned to eliminate duplicates Z: 9 8.710 1.819 0.339 0.732 0.750 0.625 N 1.368 7 residues pruned to eliminate duplicates Z: 9 10.797 1.764 0.212 0.695 1.000 0.375 CA 1.494 9 residues pruned to eliminate duplicates Z: 9 7.317 1.878 0.176 0.473 0.750 0.500 N 1.605 9 residues pruned to eliminate duplicates Z: 12 5.843 1.840 0.248 0.347 0.636 0.455 N 1.424 9 residues pruned to eliminate duplicates Z: 10 11.547 1.950 0.348 0.717 0.889 0.444 CB 1.353 14 residues pruned to eliminate duplicates Z: 10 10.073 1.909 0.503 0.721 0.778 0.333 CB 1.232 10 residues pruned to eliminate duplicates Z: 15 7.975 1.815 0.456 0.478 0.643 0.429 CB 1.283 11 residues pruned to eliminate duplicates Z: 11 11.832 1.819 0.170 0.816 1.000 0.500 CB 1.336 11 residues pruned to eliminate duplicates Z: 9 12.462 1.939 0.716 0.594 0.750 0.625 CA 1.614 9 residues pruned to eliminate duplicates Z: 11 10.628 1.823 0.473 0.466 1.000 0.800 CA 1.295 11 residues pruned to eliminate duplicates Z: 10 12.842 2.001 0.520 0.673 1.000 0.778 CB 1.200 10 residues pruned to eliminate duplicates Z: 7 14.975 1.878 0.927 0.803 0.833 0.833 CA 1.556 7 residues pruned to eliminate duplicates Z: 14 9.328 1.735 0.599 0.421 0.846 0.538 CB 1.197 14 residues pruned to eliminate duplicates Z: 11 11.812 1.821 0.537 0.616 0.900 0.700 CB 1.329 11 residues pruned to eliminate duplicates Z: 10 13.412 1.868 0.742 0.676 0.889 0.667 CB 1.314 10 residues pruned to eliminate duplicates Z: 9 17.879 2.019 0.887 0.849 1.000 0.625 CB 1.230 8 residues pruned to eliminate duplicates Z: 7 11.568 2.053 0.791 0.680 0.833 0.667 CB 1.306 8 residues pruned to eliminate duplicates Z: 6 7.588 2.046 0.519 0.693 0.800 0.400 CB 1.143 6 residues pruned to eliminate duplicates Z: 9 12.220 1.953 0.606 0.666 1.000 0.750 CB 1.181 9 residues pruned to eliminate duplicates Z: 9 11.731 1.972 0.663 0.647 0.875 0.750 CB 1.260 9 residues pruned to eliminate duplicates Z: 8 12.234 1.915 0.714 0.728 1.000 0.714 CB 1.147 8 residues pruned to eliminate duplicates Z: 8 8.166 1.899 0.233 0.634 0.857 0.429 N 1.356 8 residues pruned to eliminate duplicates Z: 7 8.873 2.024 0.309 0.608 0.833 0.500 N 1.480 19 residues pruned to eliminate duplicates Z: 6 6.729 2.096 0.199 0.805 0.800 0.800 CB 1.147 6 residues pruned to eliminate duplicates Z: 16 21.945 1.974 0.477 0.779 1.000 0.533 CB 1.520 13 residues pruned to eliminate duplicates Z: 11 16.644 1.912 0.669 0.822 0.900 0.600 CB 1.386 11 residues pruned to eliminate duplicates Z: 11 8.968 1.910 0.205 0.730 0.800 0.700 CB 1.253 11 residues pruned to eliminate duplicates Z: 8 11.039 1.948 0.377 0.689 1.000 0.714 N 1.309 8 residues pruned to eliminate duplicates Z: 13 21.296 2.000 0.563 0.775 1.000 0.667 CB 1.543 13 residues pruned to eliminate duplicates Z: 9 13.062 1.939 0.750 0.536 0.875 0.500 CA 1.501 9 residues pruned to eliminate duplicates Z: 12 14.650 2.013 0.622 0.530 0.818 0.364 CA 1.604 12 residues pruned to eliminate duplicates Z: 8 20.570 2.120 1.077 0.691 0.857 0.429 CB 1.730 8 residues pruned to eliminate duplicates Z: 8 19.326 2.150 0.985 0.748 0.857 0.286 CA 1.599 8 residues pruned to eliminate duplicates Z: 13 17.208 2.099 0.577 0.808 0.833 0.250 CB 1.376 13 residues pruned to eliminate duplicates Z: 8 18.423 2.094 0.967 0.704 1.000 0.286 CB 1.404 8 residues pruned to eliminate duplicates Z: 6 2.107 1.975 0.386 0.100 0.400 0.200 CA 1.435 6 residues pruned to eliminate duplicates Z: 7 5.481 1.900 0.298 0.364 0.833 0.333 CA 1.260 7 residues pruned to eliminate duplicates Z: 11 8.552 1.791 0.518 0.511 0.900 0.500 CB 1.093 12 residues pruned to eliminate duplicates Z: 21 29.345 2.201 0.511 0.741 0.900 0.650 CB 1.766 21 residues pruned to eliminate duplicates Z: 15 14.730 2.218 0.659 0.455 0.786 0.429 N 1.426 15 residues pruned to eliminate duplicates Z: 19 20.210 2.172 0.437 0.574 0.833 0.611 CA 1.705 19 residues pruned to eliminate duplicates Z: 11 11.182 2.112 0.370 0.374 0.900 0.400 N 1.554 11 residues pruned to eliminate duplicates Z: 7 21.090 2.240 0.590 0.834 1.000 0.667 CA 1.812 7 residues pruned to eliminate duplicates Z: 13 25.404 2.244 0.753 0.756 1.000 0.667 N 1.483 13 residues pruned to eliminate duplicates Z: 15 25.895 2.232 0.956 0.778 0.857 0.571 CB 1.447 15 residues pruned to eliminate duplicates Z: 18 28.980 2.203 0.699 0.690 0.941 0.471 N 1.676 18 residues pruned to eliminate duplicates Z: 13 19.706 2.193 0.825 0.639 0.917 0.667 CA 1.362 13 residues pruned to eliminate duplicates Z: 14 21.007 2.148 0.763 0.737 0.923 0.538 CA 1.348 14 residues pruned to eliminate duplicates Z: 14 30.322 2.346 0.888 0.747 0.923 0.692 CA 1.650 14 residues pruned to eliminate duplicates Z: 10 24.689 2.343 0.851 0.761 1.000 0.778 CB 1.504 10 residues pruned to eliminate duplicates Z: 12 16.400 2.186 0.770 0.598 0.818 0.545 CA 1.422 12 residues pruned to eliminate duplicates Z: 12 28.144 2.250 1.042 0.692 0.909 0.545 CB 1.703 12 residues pruned to eliminate duplicates Z: 11 31.413 2.419 0.983 0.820 1.000 0.600 CA 1.569 12 residues pruned to eliminate duplicates Z: 18 23.957 2.107 1.010 0.770 0.824 0.353 CB 1.311 18 residues pruned to eliminate duplicates Z: 9 5.996 1.848 0.301 0.265 1.000 0.375 CB 1.152 9 residues pruned to eliminate duplicates Z: 10 9.001 2.196 0.255 0.425 0.778 0.222 CA 1.513 10 residues pruned to eliminate duplicates Z: 10 7.009 2.151 0.015 0.392 0.778 0.333 CB 1.544 10 residues pruned to eliminate duplicates Z: 13 8.682 1.986 0.220 0.468 0.917 0.333 CA 1.166 13 residues pruned to eliminate duplicates Z: 11 10.370 2.161 0.200 0.445 0.900 0.400 CA 1.487 12 residues pruned to eliminate duplicates 199 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 7 D: 6 E: 6 F: 17 G: 6 H: 6 I: 7 J: 17 K: 10 L: 14 M: 14 N: 9 O: 8 P: 16 Q: 6 R: 21 S: 13 CC for partial structure against native data = 15.66 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.471, Connect. = 0.643 for dens.mod. cycle 1 = 0.300, Contrast = 0.539, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.586, Connect. = 0.705 for dens.mod. cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.712 for dens.mod. cycle 4 = 0.300, Contrast = 0.576, Connect. = 0.718 for dens.mod. cycle 5 = 0.300, Contrast = 0.571, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.568, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.565, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.563, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.561, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3225 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 586 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 11.738 1.981 0.345 0.782 1.000 0.778 CB 1.146 B: 7 9.510 1.966 0.259 0.772 0.833 0.833 CB 1.479 C: 17 30.532 2.081 0.829 0.881 0.938 0.812 CB 1.549 D: 18 24.240 2.155 0.608 0.817 0.824 0.647 CB 1.565 8 residues pruned to eliminate duplicates E: 11 10.759 2.036 0.464 0.706 0.900 0.500 CB 1.052 F: 6 4.763 2.147 -0.184 0.412 0.800 0.400 CA 1.666 G: 21 22.249 1.826 0.671 0.782 0.900 0.750 CB 1.413 21 residues pruned to eliminate duplicates H: 17 30.474 2.117 0.636 0.885 1.000 0.750 CB 1.589 18 residues pruned to eliminate duplicates I: 11 18.226 1.944 0.432 0.838 1.000 0.600 CB 1.547 7 residues pruned to eliminate duplicates J: 10 10.123 1.918 0.344 0.860 1.000 0.889 CB 0.963 10 residues pruned to eliminate duplicates K: 11 12.642 1.833 0.582 0.817 0.900 0.500 CB 1.163 L: 15 27.289 2.157 0.645 0.829 0.929 0.786 N 1.665 15 residues pruned to eliminate duplicates M: 9 9.405 1.979 0.664 0.657 0.625 0.500 CB 1.397 9 residues pruned to eliminate duplicates N: 14 9.124 2.013 0.171 0.404 0.846 0.308 CB 1.403 O: 17 26.785 2.012 0.715 0.889 0.938 0.750 CB 1.490 17 residues pruned to eliminate duplicates P: 13 7.209 2.001 0.203 0.370 0.750 0.250 CB 1.325 13 residues pruned to eliminate duplicates Q: 9 4.805 1.740 0.079 0.695 0.750 0.625 CA 1.009 9 residues pruned to eliminate duplicates R: 14 33.296 2.313 0.742 0.865 0.923 0.923 CB 1.819 14 residues pruned to eliminate duplicates S: 6 5.192 1.650 0.372 0.299 1.000 0.400 N 1.284 T: 9 5.758 1.681 0.339 0.733 0.750 0.375 CB 0.978 9 residues pruned to eliminate duplicates U: 9 15.134 1.827 0.968 0.772 1.000 0.500 N 1.170 V: 13 10.813 1.862 0.575 0.345 0.917 0.500 CB 1.374 14 residues pruned to eliminate duplicates W: 8 11.003 1.971 0.262 0.769 0.857 0.714 N 1.537 X: 15 35.584 2.172 1.043 0.878 0.929 0.786 CB 1.675 15 residues pruned to eliminate duplicates Y: 9 15.628 1.890 0.926 0.773 1.000 0.500 CB 1.193 9 residues pruned to eliminate duplicates Z: 16 24.489 2.063 0.824 0.857 0.867 0.533 CB 1.428 16 residues pruned to eliminate duplicates Z: 17 26.024 1.978 0.845 0.840 0.938 0.688 CB 1.419 17 residues pruned to eliminate duplicates Z: 8 8.401 1.860 0.024 0.811 0.857 0.714 N 1.482 8 residues pruned to eliminate duplicates Z: 6 3.366 1.811 0.356 0.786 0.800 0.600 CB 0.596 Z: 6 10.393 2.083 0.534 0.797 0.800 0.400 CB 1.401 Z: 8 11.206 1.858 0.312 0.725 1.000 0.286 CA 1.418 8 residues pruned to eliminate duplicates Z: 8 16.514 1.937 1.063 0.842 1.000 1.000 N 1.163 8 residues pruned to eliminate duplicates Z: 15 34.865 2.172 0.806 0.830 1.000 0.786 CB 1.786 15 residues pruned to eliminate duplicates Z: 9 17.480 2.058 0.493 0.811 1.000 0.875 CA 1.534 Z: 16 23.777 2.081 0.807 0.829 0.800 0.667 N 1.536 29 residues pruned to eliminate duplicates Z: 6 4.506 1.715 0.757 0.423 0.600 0.400 CA 1.207 6 residues pruned to eliminate duplicates Z: 19 32.402 2.141 0.889 0.880 0.944 0.500 CB 1.449 18 residues pruned to eliminate duplicates Z: 12 31.568 2.248 0.992 0.904 1.000 0.545 N 1.514 13 residues pruned to eliminate duplicates Z: 18 20.235 2.016 0.557 0.804 0.941 0.706 CB 1.273 18 residues pruned to eliminate duplicates Z: 7 6.879 1.567 0.658 0.769 1.000 0.500 CB 0.852 Z: 15 27.341 2.140 0.605 0.814 0.929 0.714 CB 1.744 15 residues pruned to eliminate duplicates Z: 13 12.666 2.116 0.323 0.403 1.000 0.417 CB 1.447 13 residues pruned to eliminate duplicates Z: 8 4.809 1.671 0.426 0.607 0.714 0.286 CB 0.965 7 residues pruned to eliminate duplicates Z: 14 10.859 1.950 0.438 0.404 0.846 0.385 CA 1.405 14 residues pruned to eliminate duplicates Z: 6 9.363 1.714 1.020 0.775 1.000 0.600 N 0.949 6 residues pruned to eliminate duplicates Z: 9 12.405 1.843 0.471 0.787 0.875 0.750 CA 1.436 8 residues pruned to eliminate duplicates Z: 9 9.370 1.715 0.376 0.866 0.875 0.875 N 1.174 9 residues pruned to eliminate duplicates Z: 11 10.275 1.881 0.044 0.812 0.900 0.700 CB 1.402 11 residues pruned to eliminate duplicates Z: 9 4.365 2.063 0.149 0.266 0.625 0.375 CB 1.359 Z: 10 12.173 1.989 0.560 0.865 0.889 0.556 CB 1.078 10 residues pruned to eliminate duplicates Z: 14 21.003 2.108 0.593 0.751 0.923 0.692 CB 1.502 14 residues pruned to eliminate duplicates Z: 6 5.317 2.097 0.799 0.705 0.600 0.600 CB 0.871 Z: 18 13.074 1.949 0.583 0.550 0.706 0.529 N 1.386 18 residues pruned to eliminate duplicates Z: 13 9.571 1.663 0.430 0.655 0.833 0.583 O 1.207 14 residues pruned to eliminate duplicates Z: 9 14.530 1.907 0.397 0.763 1.000 0.625 CA 1.526 9 residues pruned to eliminate duplicates Z: 10 22.062 2.212 0.954 0.860 0.778 0.333 CB 1.609 10 residues pruned to eliminate duplicates Z: 8 10.048 1.966 0.369 0.888 1.000 1.000 CB 1.017 8 residues pruned to eliminate duplicates Z: 9 13.420 2.024 0.586 0.850 1.000 0.750 CA 1.095 9 residues pruned to eliminate duplicates Z: 6 6.098 1.760 0.214 0.696 0.800 0.600 CA 1.334 6 residues pruned to eliminate duplicates Z: 9 13.593 1.952 0.882 0.809 0.875 0.625 CB 1.142 11 residues pruned to eliminate duplicates Z: 9 11.645 1.930 0.325 0.723 0.875 0.375 N 1.505 9 residues pruned to eliminate duplicates Z: 6 2.156 1.817 -0.147 0.483 0.800 0.600 CB 0.790 Z: 16 27.154 2.144 0.595 0.828 0.933 0.600 CB 1.655 16 residues pruned to eliminate duplicates Z: 8 2.419 1.483 0.238 0.354 0.571 0.286 CA 1.021 Z: 6 5.678 1.684 0.539 0.448 1.000 0.800 CB 1.034 Z: 7 3.760 1.594 -0.015 0.531 0.833 0.500 CB 1.138 Z: 8 3.340 1.457 0.336 0.226 0.857 0.571 N 1.042 Z: 7 3.318 1.789 0.321 0.365 0.500 0.500 CB 1.324 Z: 6 3.535 1.752 0.312 0.301 0.800 0.600 CB 1.073 Z: 16 33.700 2.170 0.679 0.890 1.000 0.867 CB 1.717 16 residues pruned to eliminate duplicates Z: 7 5.427 1.987 0.231 0.778 0.833 0.500 CB 0.851 7 residues pruned to eliminate duplicates Z: 13 20.411 2.068 0.973 0.836 0.750 0.417 CB 1.441 15 residues pruned to eliminate duplicates Z: 11 13.961 1.908 0.321 0.816 0.900 0.500 CB 1.479 11 residues pruned to eliminate duplicates Z: 8 14.413 1.873 0.384 0.869 1.000 0.714 CB 1.534 7 residues pruned to eliminate duplicates Z: 12 6.979 1.698 0.349 0.278 0.818 0.364 N 1.442 Z: 12 4.442 1.677 0.533 0.469 0.545 0.455 N 0.987 Z: 6 2.652 1.319 0.301 0.297 1.000 0.600 CA 0.867 Z: 16 10.047 1.966 0.383 0.601 0.800 0.733 CB 1.083 16 residues pruned to eliminate duplicates Z: 6 3.266 1.839 -0.183 0.611 0.600 0.400 CB 1.458 6 residues pruned to eliminate duplicates Z: 9 4.886 1.616 0.546 0.385 0.875 0.375 CB 0.893 Z: 10 5.174 1.482 0.325 0.524 0.889 0.778 CB 0.965 Z: 12 12.310 1.861 0.278 0.774 1.000 0.727 CA 1.225 7 residues pruned to eliminate duplicates Z: 6 7.178 1.791 0.556 0.556 0.800 0.600 N 1.364 Z: 7 2.759 1.335 0.267 0.527 0.833 0.500 CB 0.778 Z: 6 6.305 1.906 -0.063 0.783 1.000 0.800 CB 1.230 6 residues pruned to eliminate duplicates Z: 6 3.735 1.256 0.384 0.742 1.000 0.400 C 0.774 Z: 10 5.064 1.593 0.522 0.372 0.778 0.333 N 1.027 Z: 8 8.564 2.026 0.359 0.869 1.000 0.714 CB 0.859 8 residues pruned to eliminate duplicates 6 1.411 1.349 -0.227 0.329 0.800 0.600 CB 0.912 ? Z: 10 9.684 1.693 0.633 0.534 0.778 0.444 CA 1.453 10 residues pruned to eliminate duplicates Z: 8 3.668 1.610 0.048 0.341 0.714 0.571 N 1.367 8 residues pruned to eliminate duplicates Z: 15 15.286 1.869 0.358 0.746 0.929 0.571 CB 1.391 15 residues pruned to eliminate duplicates Z: 9 13.068 2.218 0.432 0.889 1.000 0.750 CA 1.047 9 residues pruned to eliminate duplicates Z: 7 5.946 1.639 0.239 0.624 1.000 0.500 CA 1.064 7 residues pruned to eliminate duplicates Z: 6 3.047 1.119 0.311 0.654 1.000 0.800 O 0.804 Z: 6 5.413 1.799 0.726 0.332 1.000 0.800 CA 0.937 Z: 6 5.399 1.681 0.616 0.547 1.000 0.600 CB 0.849 Z: 10 4.475 1.547 0.421 0.423 0.778 0.556 CB 0.945 Z: 8 9.466 1.950 0.450 0.584 0.857 0.571 N 1.362 8 residues pruned to eliminate duplicates Z: 6 3.825 1.927 -0.057 0.429 0.800 0.600 CB 1.266 5 residues pruned to eliminate duplicates Z: 17 19.022 1.887 0.796 0.770 0.812 0.688 CB 1.360 15 residues pruned to eliminate duplicates Z: 7 3.391 1.765 0.834 0.754 0.833 0.667 CB 0.409 Z: 6 2.389 1.463 -0.138 0.539 0.800 0.400 CB 1.019 Z: 10 8.798 1.525 1.216 0.729 1.000 0.556 CB 0.706 Z: 8 2.646 1.345 1.264 0.466 0.714 0.571 CB 0.476 Z: 15 6.807 1.851 0.368 0.280 0.786 0.286 CB 1.172 14 residues pruned to eliminate duplicates Z: 6 3.747 1.643 -0.113 0.528 1.000 0.400 O 1.119 6 residues pruned to eliminate duplicates Z: 7 2.874 1.576 0.347 0.640 0.833 0.667 CB 0.582 Z: 15 19.288 2.126 0.551 0.838 0.857 0.429 CB 1.363 15 residues pruned to eliminate duplicates Z: 6 2.070 1.657 0.062 0.403 0.800 0.600 CB 0.728 Z: 7 6.748 1.376 0.302 0.848 1.000 1.000 N 1.141 7 residues pruned to eliminate duplicates Z: 9 10.979 1.975 0.165 0.857 0.875 0.750 CA 1.421 9 residues pruned to eliminate duplicates Z: 7 8.500 1.693 0.683 0.764 1.000 0.833 CB 0.963 7 residues pruned to eliminate duplicates Z: 8 6.485 1.863 0.079 0.565 0.714 0.714 CB 1.603 8 residues pruned to eliminate duplicates Z: 6 3.465 1.422 0.139 0.537 0.800 0.600 CB 1.154 Z: 10 4.431 1.869 0.253 0.288 0.778 0.556 CB 1.029 10 residues pruned to eliminate duplicates Z: 9 6.119 1.731 0.340 0.541 1.000 0.750 CB 0.896 6 residues pruned to eliminate duplicates Z: 10 4.263 1.583 0.269 0.352 0.889 0.444 CB 0.934 9 residues pruned to eliminate duplicates Z: 6 2.672 1.695 0.127 0.405 0.600 0.400 N 1.152 Z: 7 4.500 1.654 0.130 0.380 1.000 0.833 CA 1.117 6 residues pruned to eliminate duplicates Z: 6 4.218 1.780 0.640 0.100 0.800 0.200 CB 1.346 5 residues pruned to eliminate duplicates Z: 10 21.213 2.067 1.397 0.724 0.889 0.444 CA 1.312 10 residues pruned to eliminate duplicates Z: 7 3.843 1.511 0.315 0.303 0.833 0.500 CA 1.180 Z: 7 4.222 1.399 0.494 0.487 0.833 0.500 N 1.003 7 residues pruned to eliminate duplicates Z: 6 3.227 1.438 -0.138 0.735 1.000 0.800 CA 0.943 Z: 11 12.107 1.902 0.213 0.744 0.900 0.700 CB 1.482 11 residues pruned to eliminate duplicates 9 1.319 1.290 0.517 0.062 0.500 0.500 CA 0.847 ? Z: 6 3.013 1.299 0.902 0.336 0.800 0.600 CA 0.816 Z: 15 18.317 2.023 0.942 0.564 0.857 0.357 CB 1.366 15 residues pruned to eliminate duplicates Z: 7 3.826 1.484 0.367 0.278 0.833 0.500 N 1.188 Z: 6 3.541 1.522 0.376 0.393 0.800 0.600 CB 1.059 Z: 6 2.734 1.551 0.780 0.274 0.800 0.200 CB 0.715 Z: 8 4.732 1.431 0.647 0.467 0.857 0.429 CB 0.916 Z: 6 3.306 1.363 0.743 0.341 0.800 0.400 CA 0.925 Z: 7 5.398 1.730 0.480 0.472 0.833 0.500 CB 1.063 Z: 6 2.411 1.566 0.661 0.270 0.600 0.400 CB 0.897 Z: 11 8.629 1.732 0.524 0.511 0.800 0.400 CB 1.278 11 residues pruned to eliminate duplicates Z: 9 3.478 1.319 0.253 0.401 0.875 0.500 CB 0.944 Z: 10 7.820 2.112 0.223 0.303 0.778 0.333 CA 1.616 10 residues pruned to eliminate duplicates Z: 6 2.827 1.605 0.647 0.299 0.800 0.800 CB 0.748 6 residues pruned to eliminate duplicates Z: 6 2.443 1.143 0.120 0.520 1.000 1.000 C 0.837 6 1.817 1.419 0.249 0.524 0.600 0.400 CB 0.746 ? 6 1.325 1.420 0.298 0.133 0.800 0.600 CB 0.635 ? 6 1.373 1.368 0.397 0.296 0.600 0.400 CB 0.673 ? Z: 7 3.476 1.267 0.403 0.395 0.833 0.500 N 1.070 Z: 8 3.779 1.382 0.497 0.432 0.714 0.429 O 1.037 6 1.397 1.325 0.174 0.300 0.800 0.600 CB 0.628 ? 10 1.567 1.313 0.517 0.179 0.556 0.222 CB 0.696 ? Z: 7 2.741 1.253 0.206 0.299 1.000 0.333 CB 0.926 7 1.981 1.141 0.531 0.250 0.667 0.500 CA 0.926 ? Z: 8 2.998 1.814 0.339 0.118 0.571 0.429 CB 1.320 Z: 7 3.145 1.656 0.494 0.293 0.667 0.667 CB 0.982 Z: 11 2.839 1.267 0.281 0.273 0.700 0.200 N 1.022 6 1.649 1.196 0.567 0.302 0.600 0.600 CB 0.818 ? Using tripeptides from previous cycle as seeds Z: 9 12.334 2.004 0.431 0.653 0.875 0.625 CA 1.507 9 residues pruned to eliminate duplicates Z: 9 9.770 1.995 0.109 0.617 0.875 0.375 CA 1.597 9 residues pruned to eliminate duplicates Z: 7 12.744 2.137 0.509 0.668 0.833 0.500 CB 1.657 13 residues pruned to eliminate duplicates Z: 9 10.593 1.987 0.296 0.646 0.875 0.625 CA 1.449 10 residues pruned to eliminate duplicates Z: 9 14.020 1.929 0.501 0.703 0.875 0.625 CB 1.625 9 residues pruned to eliminate duplicates Z: 9 14.556 1.947 0.409 0.766 1.000 0.625 CB 1.482 9 residues pruned to eliminate duplicates Z: 9 13.393 1.877 0.612 0.698 0.875 0.250 CB 1.493 9 residues pruned to eliminate duplicates Z: 7 3.730 1.279 0.435 0.368 1.000 0.333 O 0.955 7 residues pruned to eliminate duplicates Z: 9 17.484 1.966 1.153 0.863 0.875 0.625 CB 1.224 16 residues pruned to eliminate duplicates Z: 16 34.857 2.117 0.959 0.847 0.933 0.867 CB 1.726 16 residues pruned to eliminate duplicates Z: 15 25.678 2.209 0.580 0.793 0.929 0.714 CB 1.637 15 residues pruned to eliminate duplicates Z: 15 24.746 2.217 0.561 0.748 0.929 0.500 CB 1.649 15 residues pruned to eliminate duplicates Z: 17 19.789 2.132 0.412 0.684 0.812 0.750 CB 1.708 17 residues pruned to eliminate duplicates Z: 16 23.103 2.201 0.537 0.737 0.800 0.667 CA 1.782 16 residues pruned to eliminate duplicates Z: 16 24.527 2.209 0.684 0.704 0.800 0.600 CA 1.767 16 residues pruned to eliminate duplicates Z: 17 20.250 2.075 0.892 0.720 0.750 0.625 CB 1.410 17 residues pruned to eliminate duplicates Z: 16 23.963 2.146 0.715 0.721 0.933 0.600 CB 1.475 16 residues pruned to eliminate duplicates Z: 14 34.079 2.310 0.892 0.781 1.000 0.769 CB 1.689 14 residues pruned to eliminate duplicates Z: 15 27.261 2.185 0.795 0.726 0.857 0.571 CB 1.768 15 residues pruned to eliminate duplicates Z: 16 27.005 2.214 0.685 0.732 0.867 0.533 CB 1.749 16 residues pruned to eliminate duplicates Z: 15 33.123 2.212 0.865 0.782 0.929 0.571 CA 1.802 15 residues pruned to eliminate duplicates Z: 16 27.731 2.235 0.773 0.751 0.867 0.733 CB 1.667 16 residues pruned to eliminate duplicates Z: 15 29.278 2.231 0.837 0.820 0.857 0.786 CB 1.687 15 residues pruned to eliminate duplicates Z: 7 4.750 1.480 0.251 0.535 1.000 0.667 CB 1.012 Z: 7 5.517 1.506 0.408 0.497 1.000 0.500 CB 1.065 7 residues pruned to eliminate duplicates Z: 7 6.056 1.516 0.976 0.458 0.833 0.500 N 1.034 7 residues pruned to eliminate duplicates Z: 7 5.169 1.746 0.084 0.714 0.833 0.667 CB 1.102 Z: 7 4.282 1.704 0.150 0.692 0.833 0.333 CA 0.898 7 residues pruned to eliminate duplicates Z: 6 6.591 1.761 0.442 0.596 0.800 0.600 CB 1.323 13 residues pruned to eliminate duplicates Z: 7 7.276 1.728 0.337 0.799 0.833 0.333 CA 1.188 7 residues pruned to eliminate duplicates Z: 7 6.971 1.760 0.272 0.776 0.833 0.500 CA 1.196 7 residues pruned to eliminate duplicates Z: 12 6.977 2.061 0.198 0.226 0.818 0.273 CB 1.433 18 residues pruned to eliminate duplicates Z: 7 3.387 1.902 0.391 0.309 0.500 0.333 CB 1.292 7 residues pruned to eliminate duplicates Z: 14 7.085 1.991 0.206 0.198 0.846 0.154 CB 1.385 13 residues pruned to eliminate duplicates Z: 8 4.199 1.535 0.102 0.685 0.857 0.857 N 0.923 Z: 7 6.751 1.677 0.284 0.602 1.000 0.667 N 1.161 12 residues pruned to eliminate duplicates Z: 7 4.709 1.615 0.341 0.384 0.833 0.333 CB 1.205 Z: 6 5.595 1.575 0.690 0.585 0.800 0.400 CA 1.083 13 residues pruned to eliminate duplicates 6 1.985 1.525 -0.249 0.540 1.000 0.400 CB 0.745 ? Z: 8 5.156 1.567 0.224 0.660 0.857 0.571 CA 1.023 Z: 7 13.405 1.965 0.542 0.786 1.000 0.500 CB 1.405 7 residues pruned to eliminate duplicates Z: 8 9.300 1.644 0.646 0.822 0.857 0.429 CB 1.146 8 residues pruned to eliminate duplicates Z: 11 7.204 1.733 0.518 0.504 0.800 0.200 N 1.078 11 residues pruned to eliminate duplicates Z: 8 4.024 1.708 0.062 0.505 0.714 0.143 CA 1.168 8 residues pruned to eliminate duplicates Z: 11 6.938 1.706 0.221 0.422 0.900 0.000 N 1.270 6 residues pruned to eliminate duplicates Z: 6 7.154 1.890 0.786 0.694 0.600 0.600 N 1.323 6 residues pruned to eliminate duplicates Z: 9 6.033 1.712 0.285 0.365 0.875 0.500 CB 1.281 9 residues pruned to eliminate duplicates Z: 9 3.693 1.435 0.564 0.389 0.750 0.250 CA 0.872 9 residues pruned to eliminate duplicates Z: 7 3.267 1.650 -0.032 0.484 0.833 0.667 N 1.019 7 residues pruned to eliminate duplicates Z: 16 12.999 1.845 0.373 0.486 0.933 0.333 CB 1.441 23 residues pruned to eliminate duplicates Z: 6 9.770 2.137 0.294 0.647 1.000 0.800 CA 1.378 6 residues pruned to eliminate duplicates Z: 8 9.580 2.093 0.156 0.494 1.000 0.714 CA 1.505 9 residues pruned to eliminate duplicates Z: 6 6.169 2.076 0.439 0.690 0.600 0.200 CA 1.294 6 residues pruned to eliminate duplicates Z: 12 4.153 1.711 0.442 0.264 0.727 0.364 CB 0.914 5 residues pruned to eliminate duplicates Z: 11 10.348 1.753 0.290 0.655 1.000 0.700 CA 1.253 11 residues pruned to eliminate duplicates Z: 9 6.358 2.010 0.189 0.546 0.750 0.625 N 1.199 9 residues pruned to eliminate duplicates Z: 10 9.383 2.006 0.682 0.400 0.667 0.444 N 1.545 10 residues pruned to eliminate duplicates Z: 14 8.613 1.958 0.340 0.394 0.692 0.462 CB 1.471 14 residues pruned to eliminate duplicates Z: 12 10.872 2.030 0.226 0.474 0.818 0.455 CB 1.653 8 residues pruned to eliminate duplicates Z: 10 7.898 2.083 0.059 0.597 0.667 0.444 N 1.632 10 residues pruned to eliminate duplicates Z: 12 7.481 1.943 0.405 0.319 0.636 0.364 N 1.585 12 residues pruned to eliminate duplicates Z: 13 6.985 1.999 0.233 0.271 0.667 0.417 N 1.591 13 residues pruned to eliminate duplicates Z: 11 8.193 1.947 0.253 0.491 0.700 0.100 CB 1.530 11 residues pruned to eliminate duplicates Z: 12 5.470 1.768 0.386 0.270 0.636 0.455 CB 1.374 12 residues pruned to eliminate duplicates Z: 12 9.261 2.002 0.300 0.337 0.818 0.273 CB 1.566 12 residues pruned to eliminate duplicates Z: 15 9.945 2.006 0.233 0.475 0.714 0.357 CB 1.544 15 residues pruned to eliminate duplicates Z: 16 9.369 1.918 0.141 0.477 0.800 0.467 CB 1.414 16 residues pruned to eliminate duplicates Z: 15 9.530 1.776 0.176 0.596 0.857 0.500 CB 1.297 15 residues pruned to eliminate duplicates Z: 16 9.459 1.923 0.201 0.470 0.800 0.600 CB 1.363 16 residues pruned to eliminate duplicates Z: 10 10.550 1.902 0.576 0.574 0.778 0.556 CB 1.404 10 residues pruned to eliminate duplicates Z: 12 14.417 1.822 0.884 0.662 0.818 0.545 CB 1.332 12 residues pruned to eliminate duplicates Z: 8 18.141 2.102 0.621 0.789 1.000 0.714 CA 1.561 8 residues pruned to eliminate duplicates Z: 9 13.352 1.971 0.667 0.611 1.000 0.750 CA 1.293 9 residues pruned to eliminate duplicates Z: 8 19.776 2.092 0.980 0.878 1.000 1.000 CA 1.310 8 residues pruned to eliminate duplicates Z: 9 21.245 2.088 0.997 0.809 1.000 0.875 CA 1.377 9 residues pruned to eliminate duplicates Z: 9 19.078 2.102 0.716 0.771 1.000 0.625 CB 1.471 9 residues pruned to eliminate duplicates Z: 9 12.810 2.052 0.466 0.829 0.875 0.625 CB 1.295 8 residues pruned to eliminate duplicates Z: 9 13.846 1.792 1.170 0.810 0.750 0.625 N 1.281 9 residues pruned to eliminate duplicates Z: 10 9.563 1.849 0.624 0.709 0.667 0.444 CB 1.318 10 residues pruned to eliminate duplicates Z: 8 12.498 2.157 0.475 0.819 0.857 0.714 CB 1.313 8 residues pruned to eliminate duplicates Z: 10 10.785 1.930 0.712 0.765 0.889 0.667 CB 0.968 10 residues pruned to eliminate duplicates Z: 9 12.716 1.906 0.560 0.845 1.000 0.625 CB 1.124 9 residues pruned to eliminate duplicates Z: 8 5.402 1.728 0.100 0.672 0.857 0.571 N 1.070 7 residues pruned to eliminate duplicates Z: 7 8.436 1.927 0.028 0.747 1.000 0.500 CB 1.394 7 residues pruned to eliminate duplicates Z: 8 3.576 1.776 0.379 0.427 0.714 0.286 CB 0.833 8 residues pruned to eliminate duplicates Z: 7 4.581 1.946 0.030 0.627 0.833 0.333 CB 0.993 7 residues pruned to eliminate duplicates Z: 8 5.429 1.973 0.384 0.444 0.714 0.571 CB 1.114 8 residues pruned to eliminate duplicates Z: 16 22.177 1.871 0.525 0.801 1.000 0.533 N 1.543 15 residues pruned to eliminate duplicates Z: 11 14.917 1.823 0.281 0.849 1.000 0.900 CB 1.497 11 residues pruned to eliminate duplicates Z: 15 14.271 1.843 0.284 0.724 0.929 0.786 CB 1.418 15 residues pruned to eliminate duplicates Z: 9 14.653 1.822 0.763 0.772 0.875 0.625 O 1.449 9 residues pruned to eliminate duplicates Z: 8 15.436 2.072 0.783 0.585 0.857 0.714 CA 1.697 8 residues pruned to eliminate duplicates Z: 9 15.719 2.000 0.899 0.794 0.875 0.625 N 1.293 9 residues pruned to eliminate duplicates Z: 11 13.227 1.994 0.812 0.708 0.800 0.300 CB 1.198 11 residues pruned to eliminate duplicates Z: 10 13.251 2.049 1.053 0.685 0.778 0.333 CB 1.139 10 residues pruned to eliminate duplicates Z: 9 13.660 2.022 0.921 0.720 0.875 0.500 CB 1.165 9 residues pruned to eliminate duplicates Z: 8 7.010 2.007 0.379 0.300 0.857 0.571 N 1.396 17 residues pruned to eliminate duplicates Z: 6 6.519 1.917 0.572 0.226 1.000 0.600 CB 1.332 Z: 10 11.108 2.040 0.229 0.611 0.889 0.444 N 1.496 14 residues pruned to eliminate duplicates Z: 19 28.578 2.181 0.473 0.894 0.944 0.889 CA 1.593 19 residues pruned to eliminate duplicates Z: 10 12.247 2.186 -0.092 0.865 0.889 0.667 CB 1.695 10 residues pruned to eliminate duplicates Z: 14 9.267 1.988 0.598 0.370 0.615 0.385 N 1.510 14 residues pruned to eliminate duplicates Z: 15 22.536 2.170 0.713 0.644 0.857 0.500 CA 1.652 15 residues pruned to eliminate duplicates Z: 15 26.272 2.237 0.904 0.709 0.857 0.357 CB 1.591 18 residues pruned to eliminate duplicates Z: 11 23.404 2.226 1.100 0.888 0.800 0.400 CB 1.426 11 residues pruned to eliminate duplicates Z: 13 24.467 2.127 1.156 0.849 0.833 0.333 N 1.370 13 residues pruned to eliminate duplicates Z: 6 17.683 2.333 1.205 0.764 0.800 0.400 N 1.520 6 residues pruned to eliminate duplicates Z: 14 37.932 2.309 0.947 0.850 1.000 0.462 CB 1.734 18 residues pruned to eliminate duplicates Z: 18 34.101 2.153 1.120 0.824 0.824 0.353 N 1.661 14 residues pruned to eliminate duplicates Z: 13 31.312 2.136 1.331 0.782 0.917 0.500 CA 1.545 13 residues pruned to eliminate duplicates Z: 15 24.628 2.115 1.067 0.801 0.786 0.500 CA 1.473 15 residues pruned to eliminate duplicates Z: 13 29.620 2.154 1.414 0.726 0.917 0.583 CA 1.463 13 residues pruned to eliminate duplicates Z: 19 39.409 2.131 1.068 0.868 0.944 0.444 CA 1.632 19 residues pruned to eliminate duplicates Z: 8 11.412 2.032 0.883 0.727 0.857 0.571 CB 1.072 8 residues pruned to eliminate duplicates Z: 13 10.756 2.076 0.389 0.358 0.833 0.417 CA 1.507 14 residues pruned to eliminate duplicates Z: 6 3.721 2.035 0.003 0.502 0.600 0.200 CA 1.356 6 residues pruned to eliminate duplicates Z: 16 9.656 1.989 0.208 0.342 0.800 0.467 CA 1.540 17 residues pruned to eliminate duplicates Z: 7 5.235 1.806 0.117 0.565 0.833 0.833 CB 1.194 7 residues pruned to eliminate duplicates Z: 13 10.507 2.161 0.246 0.388 0.833 0.417 CA 1.522 13 residues pruned to eliminate duplicates Z: 14 10.189 2.029 0.399 0.341 0.846 0.385 CB 1.400 14 residues pruned to eliminate duplicates Z: 6 3.968 1.529 0.292 0.437 0.800 0.600 C 1.198 5 residues pruned to eliminate duplicates 206 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 6 D: 9 E: 7 F: 16 G: 7 H: 7 I: 17 J: 12 K: 15 L: 9 M: 10 N: 16 O: 6 P: 19 Q: 14 R: 20 CC for partial structure against native data = 15.78 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.467, Connect. = 0.642 for dens.mod. cycle 1 = 0.300, Contrast = 0.536, Connect. = 0.669 for dens.mod. cycle 2 = 0.300, Contrast = 0.579, Connect. = 0.704 for dens.mod. cycle 3 = 0.300, Contrast = 0.576, Connect. = 0.712 for dens.mod. cycle 4 = 0.300, Contrast = 0.573, Connect. = 0.717 for dens.mod. cycle 5 = 0.300, Contrast = 0.569, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.566, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.563, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.561, Connect. = 0.729 for dens.mod. cycle 9 = 0.300, Contrast = 0.559, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3326 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 614 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 13.251 2.002 0.370 0.873 0.875 0.750 N 1.422 B: 12 15.001 2.142 0.234 0.853 0.818 0.818 CA 1.546 9 residues pruned to eliminate duplicates C: 16 15.073 2.119 0.655 0.725 0.667 0.400 CB 1.360 11 residues pruned to eliminate duplicates D: 18 32.443 2.093 0.958 0.836 0.882 0.647 CA 1.629 16 residues pruned to eliminate duplicates E: 16 22.599 2.118 0.406 0.817 0.933 0.733 CB 1.594 F: 14 11.957 2.089 0.327 0.439 0.846 0.231 CA 1.506 G: 19 26.473 2.192 0.669 0.862 0.778 0.611 CA 1.610 19 residues pruned to eliminate duplicates H: 17 26.742 2.021 0.878 0.864 0.812 0.750 CB 1.590 16 residues pruned to eliminate duplicates I: 11 15.572 2.003 0.788 0.814 0.900 0.500 CB 1.162 J: 16 28.536 2.154 0.763 0.787 0.933 0.800 N 1.615 17 residues pruned to eliminate duplicates K: 14 17.957 1.894 0.650 0.798 0.923 0.692 CB 1.331 14 residues pruned to eliminate duplicates L: 15 31.708 2.244 0.755 0.877 0.929 0.857 CB 1.683 16 residues pruned to eliminate duplicates M: 9 11.156 1.852 1.005 0.791 0.750 0.500 CB 1.097 9 residues pruned to eliminate duplicates N: 16 27.476 2.163 0.555 0.827 0.933 0.733 CB 1.703 16 residues pruned to eliminate duplicates O: 17 21.135 2.012 0.552 0.830 0.938 0.688 CB 1.357 17 residues pruned to eliminate duplicates P: 19 28.620 2.216 0.595 0.880 0.944 0.778 CA 1.464 19 residues pruned to eliminate duplicates Q: 12 13.733 1.676 0.962 0.689 0.818 0.545 CB 1.294 R: 10 12.780 2.038 0.588 0.735 0.778 0.444 CB 1.371 10 residues pruned to eliminate duplicates S: 8 4.694 1.626 0.677 0.541 1.000 0.571 CB 0.625 T: 8 6.029 1.882 0.449 0.236 0.857 0.429 CB 1.325 U: 10 15.166 1.880 0.497 0.765 1.000 0.444 CB 1.420 V: 14 23.362 1.949 0.716 0.825 1.000 0.538 N 1.463 8 residues pruned to eliminate duplicates W: 9 8.984 1.836 0.168 0.842 0.875 0.875 CB 1.262 9 residues pruned to eliminate duplicates X: 8 2.371 1.720 0.414 0.211 0.429 0.429 CB 1.210 Y: 7 8.326 1.917 1.112 0.629 0.667 0.667 CA 1.115 7 residues pruned to eliminate duplicates Z: 10 18.776 2.109 0.436 0.869 1.000 0.889 CB 1.509 11 residues pruned to eliminate duplicates Z: 9 14.404 1.864 0.825 0.699 0.875 0.625 CB 1.427 8 residues pruned to eliminate duplicates Z: 19 28.819 2.090 0.820 0.837 0.889 0.500 CA 1.502 19 residues pruned to eliminate duplicates Z: 6 4.601 1.559 1.198 0.683 1.000 0.200 CB 0.507 Z: 6 8.072 2.212 0.280 0.612 0.800 0.600 CB 1.433 Z: 6 7.768 2.121 0.350 0.463 0.800 0.400 N 1.576 8 residues pruned to eliminate duplicates Z: 10 8.193 1.816 0.505 0.510 0.778 0.444 N 1.271 Z: 8 6.458 1.670 0.312 0.797 1.000 0.857 CA 0.859 8 residues pruned to eliminate duplicates Z: 14 13.705 1.811 0.657 0.792 0.923 0.615 CB 1.063 14 residues pruned to eliminate duplicates Z: 14 25.046 2.116 0.734 0.835 0.923 0.692 CB 1.536 14 residues pruned to eliminate duplicates Z: 7 4.860 1.734 0.258 0.563 0.667 0.500 CB 1.284 Z: 17 25.278 2.061 0.582 0.838 0.875 0.812 CB 1.655 17 residues pruned to eliminate duplicates Z: 7 6.263 1.689 0.293 0.702 0.833 0.833 CB 1.168 Z: 10 22.195 2.059 0.653 0.850 1.000 0.667 CA 1.611 10 residues pruned to eliminate duplicates Z: 15 5.589 1.832 0.401 0.343 0.857 0.357 CB 0.805 15 residues pruned to eliminate duplicates Z: 9 16.814 1.950 0.934 0.819 1.000 0.750 CA 1.194 11 residues pruned to eliminate duplicates 6 1.856 1.729 0.122 0.442 0.800 0.600 CB 0.568 ? Z: 10 3.149 1.249 0.276 0.336 0.889 0.667 O 0.885 Z: 8 18.941 2.092 0.842 0.815 1.000 0.571 CB 1.412 9 residues pruned to eliminate duplicates Z: 7 4.546 1.687 0.305 0.770 0.833 0.833 CB 0.796 Z: 6 6.891 1.818 0.009 0.769 1.000 0.800 N 1.325 6 residues pruned to eliminate duplicates Z: 20 9.903 1.811 0.292 0.436 0.842 0.421 CB 1.232 10 residues pruned to eliminate duplicates Z: 18 28.301 2.157 0.824 0.820 0.824 0.353 CB 1.605 18 residues pruned to eliminate duplicates Z: 13 15.805 1.956 0.592 0.802 0.917 0.500 CB 1.228 13 residues pruned to eliminate duplicates Z: 9 8.032 1.780 0.325 0.675 0.750 0.375 N 1.366 Z: 9 10.566 1.646 0.647 0.863 1.000 0.875 CB 1.011 9 residues pruned to eliminate duplicates Z: 13 9.949 2.032 0.217 0.417 0.917 0.500 CB 1.383 13 residues pruned to eliminate duplicates Z: 13 9.888 2.046 0.429 0.400 0.833 0.500 CB 1.301 13 residues pruned to eliminate duplicates Z: 6 4.900 1.553 0.420 0.598 1.000 0.800 N 0.905 Z: 6 6.725 1.735 0.633 0.780 0.800 0.600 CB 1.037 7 residues pruned to eliminate duplicates Z: 9 5.228 1.568 0.568 0.506 0.875 0.750 CB 0.854 Z: 6 4.914 1.812 -0.354 0.765 1.000 0.600 CB 1.485 6 residues pruned to eliminate duplicates Z: 8 6.566 1.918 0.093 0.857 1.000 0.714 CB 0.872 Z: 13 12.302 1.705 0.358 0.773 1.000 0.500 CB 1.205 10 residues pruned to eliminate duplicates Z: 17 29.203 2.120 0.780 0.804 0.875 0.812 CB 1.696 17 residues pruned to eliminate duplicates Z: 14 22.050 2.240 0.356 0.857 0.923 0.846 CB 1.608 14 residues pruned to eliminate duplicates Z: 6 14.521 1.954 0.754 0.820 1.000 0.800 CB 1.435 6 residues pruned to eliminate duplicates Z: 13 8.875 1.872 0.449 0.328 0.833 0.250 CB 1.369 13 residues pruned to eliminate duplicates Z: 7 7.433 1.568 0.544 0.518 1.000 0.500 CB 1.231 7 residues pruned to eliminate duplicates Z: 7 11.431 1.959 0.683 0.849 1.000 0.667 CB 1.049 7 residues pruned to eliminate duplicates Z: 13 17.671 1.920 0.732 0.812 0.833 0.583 N 1.403 13 residues pruned to eliminate duplicates Z: 6 4.642 1.670 0.752 0.324 1.000 0.400 CB 0.861 Z: 19 30.531 2.181 0.715 0.851 0.944 0.778 CA 1.508 19 residues pruned to eliminate duplicates Z: 8 5.010 1.895 0.451 0.763 0.857 0.571 CB 0.636 7 residues pruned to eliminate duplicates Z: 9 13.792 2.098 0.692 0.869 0.875 0.625 CB 1.147 9 residues pruned to eliminate duplicates Z: 11 8.922 1.721 0.129 0.798 0.900 0.600 CA 1.243 11 residues pruned to eliminate duplicates Z: 16 22.386 1.990 0.813 0.825 0.933 0.533 CA 1.295 16 residues pruned to eliminate duplicates Z: 7 6.518 1.894 0.500 0.691 0.667 0.500 N 1.180 7 residues pruned to eliminate duplicates Z: 6 2.995 1.659 0.109 0.521 0.800 0.600 CB 0.892 6 residues pruned to eliminate duplicates Z: 8 14.656 1.688 0.744 0.829 1.000 0.857 CB 1.416 8 residues pruned to eliminate duplicates Z: 7 9.367 1.794 0.300 0.802 1.000 0.833 CA 1.259 7 residues pruned to eliminate duplicates Z: 9 7.368 1.760 0.215 0.438 0.875 0.500 C 1.484 Z: 9 15.908 2.077 0.651 0.875 1.000 0.750 CB 1.192 11 residues pruned to eliminate duplicates Z: 7 7.071 2.072 0.854 0.797 0.833 0.667 CB 0.695 7 residues pruned to eliminate duplicates Z: 14 10.757 1.809 0.448 0.408 0.923 0.308 CB 1.358 13 residues pruned to eliminate duplicates Z: 7 9.697 1.914 0.333 0.810 0.833 0.667 CA 1.421 7 residues pruned to eliminate duplicates Z: 20 21.991 1.971 0.494 0.836 0.947 0.632 CA 1.354 20 residues pruned to eliminate duplicates Z: 15 37.368 2.178 0.855 0.890 1.000 0.857 N 1.778 15 residues pruned to eliminate duplicates Z: 8 6.317 1.701 0.367 0.606 1.000 0.429 CB 0.928 5 residues pruned to eliminate duplicates Z: 13 4.189 1.704 0.494 0.200 0.667 0.417 CB 1.018 Z: 6 7.124 2.123 0.340 0.430 0.800 0.600 CB 1.506 6 residues pruned to eliminate duplicates Z: 10 10.437 1.735 0.180 0.792 1.000 0.667 O 1.315 10 residues pruned to eliminate duplicates Z: 15 29.421 2.216 0.769 0.814 0.857 0.643 CB 1.782 15 residues pruned to eliminate duplicates Z: 9 10.786 1.826 0.492 0.889 1.000 0.875 CB 1.007 9 residues pruned to eliminate duplicates Z: 9 12.220 1.811 0.214 0.795 1.000 0.375 CB 1.517 9 residues pruned to eliminate duplicates Z: 8 7.636 1.779 0.254 0.728 0.714 0.571 N 1.474 8 residues pruned to eliminate duplicates Z: 8 9.851 1.936 0.286 0.648 0.857 0.714 N 1.520 9 residues pruned to eliminate duplicates Z: 6 7.797 1.959 0.075 0.786 1.000 0.600 N 1.287 6 residues pruned to eliminate duplicates Z: 6 6.250 1.567 0.262 0.696 1.000 0.600 CB 1.182 Z: 16 6.732 1.749 0.104 0.462 0.733 0.400 CB 1.276 15 residues pruned to eliminate duplicates Z: 10 7.681 1.744 0.418 0.851 0.778 0.667 CB 0.985 10 residues pruned to eliminate duplicates Z: 7 7.571 1.543 0.580 0.845 0.833 0.500 CB 1.132 Z: 14 11.760 2.006 0.291 0.436 0.923 0.385 CB 1.457 14 residues pruned to eliminate duplicates Z: 11 6.894 1.791 0.394 0.417 0.700 0.300 CB 1.360 Z: 13 7.916 1.772 0.064 0.635 0.917 0.500 CA 1.165 13 residues pruned to eliminate duplicates Z: 10 6.725 1.544 0.450 0.547 0.778 0.444 CB 1.229 9 residues pruned to eliminate duplicates Z: 6 8.617 1.993 0.585 0.723 0.800 0.600 CA 1.247 6 residues pruned to eliminate duplicates Z: 15 9.563 1.958 0.296 0.551 0.714 0.286 N 1.341 21 residues pruned to eliminate duplicates Z: 13 13.067 1.759 0.225 0.827 1.000 0.667 CB 1.319 13 residues pruned to eliminate duplicates Z: 9 6.812 1.739 0.395 0.380 0.750 0.375 O 1.503 9 residues pruned to eliminate duplicates 6 1.496 1.476 -0.338 0.370 0.800 0.400 CB 0.983 ? Z: 6 3.435 1.378 0.290 0.297 1.000 0.400 O 1.084 Z: 7 4.893 1.538 0.179 0.717 0.833 0.667 CB 1.086 7 residues pruned to eliminate duplicates Z: 14 30.182 2.140 0.837 0.843 1.000 0.615 N 1.585 14 residues pruned to eliminate duplicates Z: 9 15.935 2.079 0.638 0.833 1.000 0.750 CB 1.241 9 residues pruned to eliminate duplicates Z: 20 27.112 2.008 0.961 0.815 0.895 0.526 CB 1.342 20 residues pruned to eliminate duplicates Z: 10 13.649 2.000 0.642 0.800 1.000 0.333 CB 1.065 10 residues pruned to eliminate duplicates Z: 7 5.110 1.520 0.520 0.517 0.833 0.500 CB 1.066 Z: 12 7.840 1.966 0.546 0.288 0.818 0.455 CB 1.206 12 residues pruned to eliminate duplicates Z: 12 11.176 1.656 0.908 0.614 0.909 0.545 CB 1.054 12 residues pruned to eliminate duplicates Z: 6 2.876 1.382 0.590 0.474 0.600 0.400 CA 1.002 Z: 9 3.795 1.783 0.250 0.338 0.500 0.250 O 1.437 9 residues pruned to eliminate duplicates Z: 6 5.320 1.362 1.072 0.572 1.000 1.000 CB 0.787 Z: 7 3.044 1.589 0.381 0.248 0.667 0.667 CB 1.136 Z: 9 10.681 1.882 -0.011 0.862 1.000 0.875 CB 1.490 20 residues pruned to eliminate duplicates Z: 6 5.054 1.606 0.562 0.578 0.800 0.600 CB 1.045 Z: 12 12.994 1.798 0.290 0.771 0.909 0.727 CB 1.462 12 residues pruned to eliminate duplicates 6 1.395 1.222 0.054 0.279 0.800 0.600 N 0.777 ? Z: 8 7.409 1.270 0.657 0.769 1.000 0.429 O 1.049 Z: 8 4.519 1.516 0.700 0.400 0.714 0.429 N 1.031 Z: 9 7.040 1.637 0.704 0.396 0.875 0.625 CB 1.138 9 residues pruned to eliminate duplicates Z: 11 9.726 2.070 0.124 0.404 0.900 0.400 CA 1.626 11 residues pruned to eliminate duplicates Z: 18 30.743 2.177 0.865 0.870 0.882 0.588 CA 1.519 18 residues pruned to eliminate duplicates Z: 9 10.403 1.851 0.186 0.759 1.000 0.500 CA 1.330 7 residues pruned to eliminate duplicates Z: 6 6.833 1.936 0.313 0.838 0.800 0.800 N 1.123 6 residues pruned to eliminate duplicates 6 1.629 1.207 0.270 0.388 0.800 0.400 CB 0.669 ? Z: 17 8.605 1.858 0.480 0.351 0.750 0.312 CB 1.226 17 residues pruned to eliminate duplicates Z: 7 3.762 1.425 0.254 0.485 0.833 0.667 CB 1.047 Z: 9 3.978 1.259 0.659 0.335 0.875 0.375 CB 0.921 Z: 9 4.803 1.492 0.564 0.293 0.750 0.625 N 1.223 Z: 6 2.043 1.148 0.894 0.622 1.000 0.600 N 0.375 Z: 7 4.824 1.496 0.657 0.745 0.667 0.500 N 0.958 7 residues pruned to eliminate duplicates Z: 6 3.815 1.452 0.912 0.614 0.800 0.800 CB 0.690 6 1.466 1.152 0.386 0.599 0.600 0.400 CA 0.623 ? Z: 11 2.976 1.370 0.435 0.204 0.600 0.300 C 1.132 5 residues pruned to eliminate duplicates Z: 7 2.251 1.252 0.280 0.249 0.833 0.333 CA 0.918 Z: 6 11.972 1.731 1.397 0.787 1.000 0.600 CB 1.003 8 residues pruned to eliminate duplicates 6 1.328 1.198 -0.043 0.292 0.800 0.600 CB 0.818 ? Z: 7 3.091 1.564 0.675 0.246 0.500 0.500 N 1.292 Z: 11 6.545 1.827 0.437 0.627 0.800 0.600 CB 0.874 11 residues pruned to eliminate duplicates Z: 18 35.376 2.122 0.783 0.851 0.941 0.706 CA 1.783 18 residues pruned to eliminate duplicates 6 1.928 1.151 0.293 0.421 0.800 0.600 N 0.787 ? Z: 8 3.504 1.332 0.647 0.422 0.714 0.286 CA 0.917 6 1.103 1.309 0.438 0.415 0.800 0.400 CB 0.358 ? Z: 6 2.883 1.596 0.399 0.548 0.800 0.600 CB 0.689 5 residues pruned to eliminate duplicates Z: 6 2.378 1.434 0.500 0.597 0.600 0.600 CB 0.751 7 1.800 1.458 0.202 0.276 0.833 0.667 N 0.648 ? Z: 8 2.607 1.309 0.297 0.297 0.714 0.286 CB 1.019 6 residues pruned to eliminate duplicates Z: 6 2.998 1.218 0.753 0.576 0.800 0.600 O 0.730 Z: 6 5.019 1.740 0.389 0.450 0.800 0.400 CB 1.221 Z: 6 3.667 1.273 0.215 0.618 1.000 0.600 CB 0.949 Z: 18 8.842 1.843 0.206 0.337 0.882 0.353 CB 1.307 27 residues pruned to eliminate duplicates Z: 6 7.200 1.681 0.186 0.772 1.000 0.600 N 1.270 6 residues pruned to eliminate duplicates Z: 6 7.388 2.050 0.848 0.502 0.800 0.600 CB 1.088 6 1.876 1.471 0.462 0.330 0.600 0.400 CB 0.783 ? Z: 6 3.545 1.605 0.263 0.427 1.000 0.600 CB 0.843 Z: 6 3.411 1.510 0.500 0.298 0.800 0.400 CB 1.055 Z: 6 2.720 1.269 -0.065 0.464 1.000 0.600 O 1.064 Z: 8 2.057 1.132 0.474 0.374 0.857 0.429 CB 0.622 Z: 6 2.867 1.560 0.458 0.285 1.000 0.800 CB 0.718 6 residues pruned to eliminate duplicates Z: 8 6.358 1.603 0.400 0.562 0.857 0.571 CB 1.176 8 residues pruned to eliminate duplicates Z: 12 14.561 1.846 0.700 0.518 1.000 0.636 CB 1.375 12 residues pruned to eliminate duplicates Z: 6 2.815 1.592 -0.081 0.444 0.800 0.400 N 1.138 6 residues pruned to eliminate duplicates Z: 7 3.349 1.569 0.156 0.088 1.000 0.500 N 1.282 5 residues pruned to eliminate duplicates Z: 13 9.348 1.949 0.657 0.428 0.583 0.417 CB 1.544 13 residues pruned to eliminate duplicates Z: 8 3.588 1.312 0.255 0.381 0.857 0.571 O 1.091 Z: 7 3.091 1.515 0.308 0.678 1.000 0.667 CB 0.541 Z: 6 5.919 1.647 0.975 0.828 0.800 0.400 CB 0.766 Z: 8 2.600 1.352 0.275 0.382 0.857 0.429 O 0.754 5 residues pruned to eliminate duplicates Z: 9 3.057 1.130 0.863 0.449 0.625 0.500 C 0.865 Z: 8 2.837 1.408 0.301 0.204 0.714 0.286 O 1.164 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 6.729 1.625 0.426 0.466 0.875 0.500 CB 1.215 9 residues pruned to eliminate duplicates Z: 9 11.264 1.848 0.445 0.664 0.875 0.750 CA 1.465 8 residues pruned to eliminate duplicates Z: 10 11.199 1.721 0.573 0.562 0.889 0.444 N 1.460 9 residues pruned to eliminate duplicates Z: 7 9.690 2.002 0.542 0.716 0.667 0.333 N 1.580 7 residues pruned to eliminate duplicates Z: 11 6.674 1.690 0.133 0.432 0.900 0.700 CA 1.313 11 residues pruned to eliminate duplicates Z: 7 10.194 1.967 0.317 0.749 0.833 0.333 N 1.543 9 residues pruned to eliminate duplicates Z: 8 6.834 1.449 0.239 0.720 1.000 0.571 N 1.179 8 residues pruned to eliminate duplicates Z: 9 12.373 1.800 0.353 0.755 1.000 0.500 CA 1.432 8 residues pruned to eliminate duplicates Z: 6 2.610 1.368 0.129 0.329 1.000 0.600 CA 0.912 Z: 16 30.498 2.107 0.619 0.893 1.000 0.800 CB 1.658 16 residues pruned to eliminate duplicates Z: 17 30.072 2.134 0.620 0.810 0.938 0.750 CA 1.771 15 residues pruned to eliminate duplicates Z: 6 5.163 1.882 0.046 0.671 0.800 0.800 CB 1.253 6 residues pruned to eliminate duplicates Z: 16 27.776 2.185 0.698 0.777 0.867 0.667 CB 1.746 16 residues pruned to eliminate duplicates Z: 16 26.228 2.212 0.710 0.725 0.867 0.667 CA 1.687 16 residues pruned to eliminate duplicates Z: 17 24.576 2.148 0.607 0.685 0.938 0.625 CB 1.601 17 residues pruned to eliminate duplicates Z: 16 23.744 2.205 0.623 0.739 0.800 0.667 CA 1.727 16 residues pruned to eliminate duplicates Z: 18 22.516 2.120 0.707 0.628 0.882 0.765 CB 1.517 18 residues pruned to eliminate duplicates Z: 15 29.905 2.221 0.775 0.758 0.929 0.857 CB 1.735 15 residues pruned to eliminate duplicates Z: 17 25.407 2.112 0.713 0.722 0.875 0.750 CB 1.642 17 residues pruned to eliminate duplicates Z: 16 24.174 2.155 0.691 0.681 0.867 0.667 CB 1.673 16 residues pruned to eliminate duplicates Z: 17 25.001 2.172 0.693 0.683 0.812 0.750 CB 1.768 17 residues pruned to eliminate duplicates Z: 15 31.534 2.313 0.664 0.772 0.929 0.786 CB 1.854 15 residues pruned to eliminate duplicates Z: 17 27.800 2.046 0.857 0.730 0.938 0.812 CB 1.587 17 residues pruned to eliminate duplicates Z: 6 6.079 1.559 1.206 0.507 0.800 0.400 N 0.981 Z: 6 4.739 1.421 0.926 0.607 0.800 0.400 CA 0.875 6 residues pruned to eliminate duplicates Z: 6 5.746 1.415 1.089 0.609 0.800 0.600 N 0.980 6 residues pruned to eliminate duplicates Z: 7 5.908 1.601 0.694 0.474 0.833 0.500 N 1.095 6 residues pruned to eliminate duplicates Z: 6 9.923 1.822 0.524 0.764 1.000 0.400 CA 1.264 6 residues pruned to eliminate duplicates Z: 7 4.620 1.586 0.325 0.658 0.833 0.500 CA 0.930 7 residues pruned to eliminate duplicates Z: 10 8.669 1.602 0.740 0.533 0.889 0.444 CA 1.130 6 residues pruned to eliminate duplicates Z: 7 10.882 1.701 0.540 0.815 1.000 0.667 CB 1.289 7 residues pruned to eliminate duplicates Z: 6 8.370 1.752 0.468 0.779 0.800 0.600 CB 1.422 6 residues pruned to eliminate duplicates Z: 7 3.340 1.889 0.552 0.108 0.667 0.167 CB 1.147 Z: 7 3.375 1.832 0.201 0.266 0.500 0.333 N 1.636 7 residues pruned to eliminate duplicates Z: 13 5.635 1.982 0.342 0.230 0.583 0.333 CB 1.436 20 residues pruned to eliminate duplicates Z: 16 5.599 2.016 0.155 0.248 0.600 0.267 CB 1.384 16 residues pruned to eliminate duplicates Z: 9 3.556 1.893 0.169 0.181 0.625 0.000 CB 1.336 9 residues pruned to eliminate duplicates Z: 13 4.612 2.009 0.252 0.134 0.667 0.167 CB 1.252 13 residues pruned to eliminate duplicates Z: 10 4.966 2.074 0.036 0.166 0.778 0.222 CB 1.488 10 residues pruned to eliminate duplicates Z: 8 2.530 1.754 0.232 0.238 0.714 0.000 CB 0.840 8 residues pruned to eliminate duplicates Z: 15 6.050 1.972 0.305 0.221 0.714 0.143 CB 1.220 18 residues pruned to eliminate duplicates Z: 7 6.414 1.696 0.562 0.635 1.000 0.500 CB 0.871 8 residues pruned to eliminate duplicates Z: 7 5.060 1.677 0.340 0.606 0.833 0.333 CB 0.997 7 residues pruned to eliminate duplicates Z: 16 10.647 1.968 0.341 0.402 0.867 0.400 CB 1.333 16 residues pruned to eliminate duplicates Z: 9 6.633 1.700 0.396 0.498 0.750 0.750 CA 1.321 9 residues pruned to eliminate duplicates Z: 9 7.196 1.682 0.618 0.713 0.750 0.250 CB 1.028 6 residues pruned to eliminate duplicates Z: 6 5.736 1.992 0.315 0.748 0.600 0.000 CB 1.308 6 residues pruned to eliminate duplicates Z: 9 4.897 1.761 0.339 0.459 0.625 0.250 N 1.225 7 residues pruned to eliminate duplicates Z: 8 9.789 1.723 0.611 0.592 1.000 0.143 CB 1.220 11 residues pruned to eliminate duplicates Z: 9 9.232 1.747 0.600 0.557 1.000 0.250 CB 1.104 8 residues pruned to eliminate duplicates Z: 6 3.672 1.694 0.293 0.271 0.800 0.600 N 1.215 Z: 10 8.286 1.884 0.400 0.584 0.778 0.556 CB 1.242 10 residues pruned to eliminate duplicates Z: 11 7.889 2.003 0.309 0.414 0.700 0.400 N 1.486 11 residues pruned to eliminate duplicates Z: 15 5.827 1.775 0.325 0.357 0.643 0.357 N 1.202 15 residues pruned to eliminate duplicates Z: 11 6.916 1.932 0.469 0.309 0.700 0.300 N 1.361 9 residues pruned to eliminate duplicates Z: 10 12.336 1.924 -0.018 0.847 1.000 0.889 CB 1.616 14 residues pruned to eliminate duplicates Z: 6 8.226 1.800 0.130 0.826 1.000 0.800 N 1.365 6 residues pruned to eliminate duplicates Z: 12 8.209 1.906 0.377 0.423 0.727 0.455 N 1.404 12 residues pruned to eliminate duplicates Z: 12 8.505 1.844 0.175 0.640 0.818 0.455 N 1.268 12 residues pruned to eliminate duplicates Z: 12 9.139 1.911 0.255 0.611 0.727 0.364 N 1.421 12 residues pruned to eliminate duplicates Z: 12 11.422 1.846 0.339 0.640 0.909 0.455 N 1.345 12 residues pruned to eliminate duplicates Z: 8 14.959 1.945 0.773 0.748 1.000 0.714 CB 1.314 8 residues pruned to eliminate duplicates Z: 10 14.924 2.030 0.996 0.707 0.889 0.556 CB 1.144 10 residues pruned to eliminate duplicates Z: 9 14.318 2.055 0.501 0.829 1.000 0.750 CB 1.235 9 residues pruned to eliminate duplicates Z: 11 9.868 1.860 0.780 0.552 0.800 0.500 CB 1.120 11 residues pruned to eliminate duplicates Z: 8 14.606 2.099 0.717 0.746 0.857 0.571 CB 1.434 8 residues pruned to eliminate duplicates Z: 8 20.717 2.104 1.120 0.832 1.000 0.857 CB 1.318 8 residues pruned to eliminate duplicates Z: 8 20.891 2.130 1.035 0.884 1.000 0.857 CB 1.316 8 residues pruned to eliminate duplicates Z: 10 19.644 2.150 0.604 0.865 1.000 0.889 CB 1.391 11 residues pruned to eliminate duplicates Z: 11 14.491 2.010 0.617 0.849 1.000 0.600 CB 1.045 11 residues pruned to eliminate duplicates Z: 11 12.133 1.931 0.835 0.650 0.700 0.500 CB 1.344 9 residues pruned to eliminate duplicates Z: 10 21.552 2.139 0.797 0.867 1.000 0.556 CB 1.367 12 residues pruned to eliminate duplicates Z: 8 18.848 2.197 0.992 0.795 0.857 0.429 CB 1.467 8 residues pruned to eliminate duplicates Z: 11 12.513 1.969 0.617 0.655 0.800 0.300 CB 1.345 11 residues pruned to eliminate duplicates Z: 12 9.412 1.944 0.467 0.608 0.727 0.455 CB 1.236 12 residues pruned to eliminate duplicates Z: 10 20.428 2.185 0.815 0.819 0.889 0.667 CB 1.464 10 residues pruned to eliminate duplicates Z: 6 7.667 1.858 0.191 0.719 1.000 0.600 CB 1.272 6 residues pruned to eliminate duplicates Z: 10 8.690 1.710 0.461 0.736 0.889 0.667 CB 1.055 9 residues pruned to eliminate duplicates Z: 7 5.737 1.742 0.101 0.723 0.833 0.500 CB 1.198 7 residues pruned to eliminate duplicates Z: 9 9.131 1.874 0.361 0.689 0.750 0.500 CB 1.419 9 residues pruned to eliminate duplicates Z: 9 10.517 1.852 0.043 0.858 1.000 0.875 CB 1.418 9 residues pruned to eliminate duplicates Z: 13 16.550 1.775 0.622 0.709 1.000 0.667 CB 1.372 13 residues pruned to eliminate duplicates Z: 15 13.767 1.781 0.443 0.696 0.929 0.571 N 1.289 15 residues pruned to eliminate duplicates Z: 13 20.894 1.933 0.951 0.677 0.917 0.667 CB 1.482 14 residues pruned to eliminate duplicates Z: 14 18.400 1.840 0.619 0.738 1.000 0.615 CB 1.383 14 residues pruned to eliminate duplicates Z: 8 13.057 1.883 1.240 0.533 0.714 0.429 CA 1.585 8 residues pruned to eliminate duplicates Z: 8 12.519 2.066 0.779 0.551 0.714 0.429 N 1.715 8 residues pruned to eliminate duplicates Z: 10 7.573 1.930 0.772 0.364 0.556 0.333 N 1.539 10 residues pruned to eliminate duplicates Z: 9 15.073 2.060 0.786 0.528 0.875 0.500 CA 1.611 9 residues pruned to eliminate duplicates Z: 9 13.812 1.893 1.022 0.574 0.750 0.250 CB 1.584 8 residues pruned to eliminate duplicates Z: 6 7.442 1.791 0.625 0.430 0.800 0.400 N 1.536 Z: 7 6.454 1.896 0.456 0.375 1.000 0.667 CB 1.091 7 residues pruned to eliminate duplicates Z: 8 13.616 1.840 0.552 0.792 1.000 0.571 CA 1.395 8 residues pruned to eliminate duplicates Z: 18 20.408 2.097 0.739 0.649 0.765 0.353 CA 1.544 18 residues pruned to eliminate duplicates Z: 14 17.072 2.212 0.621 0.608 0.692 0.308 N 1.721 14 residues pruned to eliminate duplicates Z: 11 12.212 1.926 0.721 0.579 0.900 0.400 CB 1.199 11 residues pruned to eliminate duplicates Z: 12 22.723 2.170 0.870 0.843 0.909 0.545 N 1.383 17 residues pruned to eliminate duplicates Z: 19 29.455 2.121 0.864 0.812 0.889 0.500 CB 1.506 19 residues pruned to eliminate duplicates Z: 17 39.073 2.311 0.982 0.868 0.938 0.688 CA 1.662 17 residues pruned to eliminate duplicates Z: 7 6.906 2.172 0.964 0.468 0.667 0.333 CB 1.024 7 residues pruned to eliminate duplicates Z: 11 14.173 2.043 0.998 0.547 0.800 0.200 N 1.311 11 residues pruned to eliminate duplicates Z: 12 19.626 2.207 0.704 0.617 0.909 0.273 CA 1.550 12 residues pruned to eliminate duplicates Z: 10 19.782 2.141 0.650 0.699 1.000 0.667 CB 1.557 10 residues pruned to eliminate duplicates Z: 13 17.799 2.025 0.908 0.644 0.833 0.583 CB 1.395 13 residues pruned to eliminate duplicates Z: 12 27.206 2.298 0.923 0.741 0.909 0.364 CA 1.645 12 residues pruned to eliminate duplicates Z: 13 17.927 2.087 0.782 0.604 0.833 0.417 CB 1.513 13 residues pruned to eliminate duplicates Z: 13 17.878 2.106 0.981 0.597 0.750 0.417 CA 1.504 13 residues pruned to eliminate duplicates Z: 14 18.737 2.063 0.979 0.608 0.769 0.385 CA 1.493 14 residues pruned to eliminate duplicates Z: 12 10.726 1.962 1.024 0.414 0.636 0.273 CA 1.399 12 residues pruned to eliminate duplicates Z: 18 8.273 1.697 0.691 0.230 0.765 0.294 CA 1.252 18 residues pruned to eliminate duplicates Z: 13 6.786 1.994 0.357 0.357 0.750 0.500 CB 1.126 13 residues pruned to eliminate duplicates Z: 15 11.508 2.025 0.327 0.372 0.929 0.357 CB 1.414 21 residues pruned to eliminate duplicates Z: 6 7.864 2.201 0.326 0.445 1.000 0.400 CA 1.275 6 residues pruned to eliminate duplicates Z: 14 11.806 2.120 0.264 0.424 0.846 0.077 CA 1.562 14 residues pruned to eliminate duplicates Z: 6 4.550 1.678 0.604 0.310 0.800 0.200 CA 1.167 6 residues pruned to eliminate duplicates Z: 13 14.785 2.221 0.527 0.380 0.917 0.417 CA 1.559 14 residues pruned to eliminate duplicates Z: 6 4.786 1.675 0.394 0.411 0.800 0.200 N 1.258 6 residues pruned to eliminate duplicates Z: 15 8.200 1.964 0.287 0.320 0.857 0.500 CB 1.234 15 residues pruned to eliminate duplicates Z: 14 11.556 2.049 0.239 0.430 0.923 0.462 CA 1.472 14 residues pruned to eliminate duplicates Z: 7 7.005 1.981 0.158 0.604 1.000 0.167 CA 1.130 7 residues pruned to eliminate duplicates Z: 6 6.550 2.090 0.442 0.347 0.800 0.200 N 1.435 6 residues pruned to eliminate duplicates Z: 6 6.034 2.042 0.419 0.308 0.800 0.200 N 1.440 6 residues pruned to eliminate duplicates Z: 7 4.035 1.735 0.026 0.472 0.833 0.167 N 1.143 6 residues pruned to eliminate duplicates Z: 10 4.020 1.432 -0.037 0.667 0.889 0.333 N 0.937 9 residues pruned to eliminate duplicates Z: 14 11.629 1.716 0.320 0.734 1.000 0.538 CA 1.155 21 residues pruned to eliminate duplicates Z: 8 7.487 1.861 0.219 0.618 0.857 0.429 N 1.302 8 residues pruned to eliminate duplicates Z: 9 10.198 2.102 0.242 0.399 1.000 0.375 CA 1.536 9 residues pruned to eliminate duplicates Z: 10 8.455 1.820 0.236 0.705 1.000 0.556 CA 1.040 10 residues pruned to eliminate duplicates Z: 12 5.638 1.967 0.118 0.381 0.818 0.273 CB 1.072 12 residues pruned to eliminate duplicates Z: 14 8.527 1.809 0.406 0.432 0.846 0.308 CB 1.179 11 residues pruned to eliminate duplicates Z: 8 10.733 1.943 0.405 0.639 1.000 0.571 CA 1.305 8 residues pruned to eliminate duplicates Z: 8 11.156 2.092 0.709 0.553 0.857 0.429 N 1.308 11 residues pruned to eliminate duplicates Z: 6 3.066 1.433 0.619 0.351 1.000 0.600 N 0.695 4 residues pruned to eliminate duplicates 187 residues left after pruning, divided into chains as follows: A: 6 B: 9 C: 6 D: 9 E: 17 F: 7 G: 10 H: 18 I: 9 J: 11 K: 9 L: 10 M: 16 N: 18 O: 14 P: 18 CC for partial structure against native data = 14.23 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.474, Connect. = 0.640 for dens.mod. cycle 1 = 0.300, Contrast = 0.544, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.585, Connect. = 0.704 for dens.mod. cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.577, Connect. = 0.717 for dens.mod. cycle 5 = 0.300, Contrast = 0.572, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.570, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.567, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.565, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.563, Connect. = 0.732 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3307 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 587 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 22.987 1.999 0.714 0.781 0.889 0.722 CB 1.389 B: 11 22.492 2.076 0.601 0.912 1.000 0.800 CB 1.516 11 residues pruned to eliminate duplicates C: 15 21.647 2.037 0.989 0.779 0.786 0.643 CB 1.420 15 residues pruned to eliminate duplicates D: 17 30.317 2.245 0.591 0.887 0.938 0.812 CA 1.631 18 residues pruned to eliminate duplicates E: 17 24.861 2.091 0.649 0.859 0.938 0.812 CB 1.415 F: 13 21.906 1.947 0.769 0.874 1.000 0.833 CB 1.336 G: 15 19.471 2.117 0.646 0.811 0.857 0.714 CB 1.330 15 residues pruned to eliminate duplicates H: 10 18.158 2.111 0.660 0.854 0.889 0.556 N 1.435 I: 13 24.895 2.069 0.673 0.856 1.000 0.917 CB 1.531 15 residues pruned to eliminate duplicates J: 14 10.140 2.065 0.388 0.380 0.846 0.308 CB 1.317 K: 6 12.676 2.028 0.457 0.831 1.000 0.600 CA 1.441 L: 6 6.162 1.868 -0.014 0.782 1.000 0.800 N 1.167 5 residues pruned to eliminate duplicates M: 18 24.238 2.004 0.770 0.803 0.882 0.706 CB 1.442 16 residues pruned to eliminate duplicates N: 6 8.044 1.552 0.772 0.854 1.000 0.800 CB 0.966 5 residues pruned to eliminate duplicates O: 9 12.851 1.868 0.797 0.600 0.875 0.375 CA 1.407 P: 12 17.853 1.958 0.482 0.854 1.000 0.727 CB 1.370 12 residues pruned to eliminate duplicates Q: 6 4.843 2.229 0.148 0.374 0.800 0.400 CB 1.210 R: 10 10.812 1.577 1.035 0.787 0.889 0.778 O 0.981 10 residues pruned to eliminate duplicates S: 16 24.251 2.065 0.679 0.886 1.000 0.733 CB 1.302 17 residues pruned to eliminate duplicates T: 14 24.464 2.212 0.846 0.809 0.923 0.538 CA 1.375 14 residues pruned to eliminate duplicates U: 17 28.226 1.979 0.900 0.893 1.000 0.750 CB 1.347 17 residues pruned to eliminate duplicates V: 17 22.739 2.010 0.479 0.847 0.938 0.562 CB 1.515 15 residues pruned to eliminate duplicates W: 8 5.997 1.598 0.646 0.630 0.714 0.429 CB 1.067 7 residues pruned to eliminate duplicates X: 16 27.176 2.086 0.821 0.862 1.000 0.867 CB 1.356 17 residues pruned to eliminate duplicates Y: 6 4.961 1.755 0.275 0.766 1.000 0.600 CB 0.783 Z: 13 22.166 2.209 0.627 0.780 0.917 0.583 CA 1.517 13 residues pruned to eliminate duplicates Z: 18 31.075 2.162 0.769 0.855 0.941 0.824 CB 1.545 19 residues pruned to eliminate duplicates Z: 15 26.010 2.181 0.614 0.813 1.000 0.714 CB 1.504 15 residues pruned to eliminate duplicates Z: 8 10.957 1.903 0.811 0.672 0.714 0.429 N 1.435 8 residues pruned to eliminate duplicates Z: 10 21.374 2.144 0.738 0.818 1.000 0.556 CB 1.451 10 residues pruned to eliminate duplicates Z: 14 9.041 1.974 0.452 0.474 0.769 0.308 CB 1.168 14 residues pruned to eliminate duplicates Z: 9 13.284 2.044 0.522 0.718 0.875 0.625 CB 1.416 9 residues pruned to eliminate duplicates Z: 18 22.979 1.934 0.847 0.765 0.882 0.765 CB 1.397 18 residues pruned to eliminate duplicates Z: 16 23.820 1.981 0.852 0.705 1.000 0.667 CB 1.391 15 residues pruned to eliminate duplicates Z: 7 5.688 1.658 0.348 0.606 0.833 0.833 CB 1.127 Z: 6 4.363 1.622 0.224 0.492 0.800 0.400 CB 1.239 Z: 14 21.219 2.210 0.520 0.805 0.923 0.769 CA 1.454 14 residues pruned to eliminate duplicates Z: 13 20.580 2.190 0.832 0.790 0.833 0.667 CB 1.378 13 residues pruned to eliminate duplicates Z: 8 6.610 1.760 0.091 0.688 1.000 0.571 N 1.095 6 residues pruned to eliminate duplicates Z: 6 3.069 1.780 0.276 0.476 0.600 0.400 CA 1.033 5 residues pruned to eliminate duplicates Z: 6 2.739 1.636 0.373 0.484 0.600 0.200 CB 0.924 6 residues pruned to eliminate duplicates Z: 10 14.633 1.925 0.506 0.814 1.000 0.444 CA 1.281 Z: 9 3.882 1.637 0.771 0.192 0.500 0.250 N 1.368 Z: 12 9.452 2.144 0.191 0.341 0.909 0.364 CB 1.459 12 residues pruned to eliminate duplicates Z: 6 15.405 1.867 0.896 0.806 1.000 0.800 CA 1.490 7 residues pruned to eliminate duplicates Z: 8 16.885 2.172 0.867 0.821 0.857 0.714 CB 1.390 9 residues pruned to eliminate duplicates Z: 10 7.710 1.873 0.562 0.733 0.778 0.444 CA 0.916 10 residues pruned to eliminate duplicates Z: 6 2.287 2.108 0.564 0.284 0.600 0.200 CB 0.660 Z: 12 15.769 1.838 0.252 0.825 1.000 0.818 C 1.560 7 residues pruned to eliminate duplicates Z: 11 6.942 1.991 0.398 0.361 0.900 0.400 CB 1.018 11 residues pruned to eliminate duplicates Z: 14 28.751 2.164 0.657 0.876 1.000 0.846 CB 1.616 14 residues pruned to eliminate duplicates Z: 19 28.819 2.127 0.557 0.901 0.944 0.833 CA 1.550 19 residues pruned to eliminate duplicates Z: 14 7.240 1.924 0.482 0.264 0.692 0.385 CB 1.331 14 residues pruned to eliminate duplicates Z: 8 2.671 1.659 0.133 0.275 0.571 0.429 O 1.213 Z: 6 2.265 1.857 -0.064 0.860 0.800 0.600 CB 0.536 Z: 6 8.557 1.638 0.882 0.591 1.000 0.400 CA 1.138 Z: 6 8.474 2.095 0.196 0.636 1.000 1.000 CB 1.331 6 residues pruned to eliminate duplicates 6 1.665 1.581 0.014 0.759 1.000 0.600 CB 0.369 ? Z: 12 16.431 1.853 0.232 0.843 1.000 0.909 CA 1.616 12 residues pruned to eliminate duplicates Z: 16 21.296 2.069 0.625 0.784 0.933 0.667 CB 1.366 16 residues pruned to eliminate duplicates Z: 17 8.420 1.780 0.183 0.537 0.812 0.500 CA 1.186 14 residues pruned to eliminate duplicates Z: 6 2.933 1.415 -0.081 0.725 0.800 0.800 CB 1.029 Z: 8 6.197 1.524 0.296 0.723 1.000 1.000 CB 0.969 Z: 6 3.230 1.333 -0.028 0.879 1.000 1.000 O 0.809 Z: 13 6.446 1.852 0.132 0.315 0.917 0.250 CB 1.189 13 residues pruned to eliminate duplicates Z: 14 8.718 1.883 0.196 0.645 0.769 0.615 N 1.219 14 residues pruned to eliminate duplicates Z: 8 2.679 1.375 0.336 0.457 0.857 0.143 N 0.671 Z: 6 17.573 2.012 1.220 0.694 1.000 0.800 CA 1.473 6 residues pruned to eliminate duplicates Z: 9 15.629 2.018 0.751 0.761 1.000 0.500 CA 1.240 9 residues pruned to eliminate duplicates Z: 10 4.550 1.700 0.264 0.200 0.889 0.333 CB 1.134 Z: 9 6.959 1.805 0.533 0.806 0.875 0.625 CB 0.778 9 residues pruned to eliminate duplicates Z: 8 17.670 2.305 0.604 0.837 1.000 0.429 CB 1.352 8 residues pruned to eliminate duplicates Z: 20 33.296 2.040 0.848 0.895 1.000 0.684 CA 1.452 18 residues pruned to eliminate duplicates Z: 16 26.987 2.079 0.804 0.882 1.000 0.800 CB 1.344 16 residues pruned to eliminate duplicates Z: 6 8.467 1.795 0.967 0.746 0.800 0.800 N 1.076 6 residues pruned to eliminate duplicates Z: 7 9.134 1.882 0.546 0.771 0.833 0.833 N 1.210 7 residues pruned to eliminate duplicates Z: 6 5.098 1.264 0.657 0.816 1.000 0.800 CB 0.828 Z: 9 8.663 1.859 0.166 0.747 0.875 0.750 CA 1.294 9 residues pruned to eliminate duplicates Z: 8 8.641 1.667 0.435 0.772 1.000 0.571 N 1.074 Z: 7 3.102 1.512 0.070 0.538 0.833 0.667 O 0.906 Z: 7 3.771 1.672 0.000 0.455 1.000 0.667 CB 0.964 Z: 6 12.565 1.877 0.563 0.729 1.000 0.400 O 1.560 7 residues pruned to eliminate duplicates Z: 9 13.616 1.910 0.733 0.817 1.000 0.625 CA 1.104 8 residues pruned to eliminate duplicates Z: 6 6.118 1.311 0.652 0.657 1.000 0.800 CA 1.092 Z: 9 15.872 2.062 0.525 0.848 1.000 0.625 CB 1.325 9 residues pruned to eliminate duplicates Z: 15 14.141 1.684 0.580 0.765 0.857 0.500 N 1.310 15 residues pruned to eliminate duplicates Z: 8 5.704 1.344 0.645 0.791 0.857 0.714 N 0.881 8 residues pruned to eliminate duplicates Z: 6 6.907 1.573 0.830 0.661 0.800 0.600 CA 1.154 6 residues pruned to eliminate duplicates Z: 13 12.811 1.859 0.611 0.850 0.833 0.667 CB 1.098 13 residues pruned to eliminate duplicates 6 1.341 1.768 0.736 0.772 0.800 0.600 CB 0.192 ? Z: 8 4.379 1.807 0.466 0.215 0.714 0.429 N 1.224 Z: 8 2.923 1.371 -0.120 0.335 1.000 0.571 CB 1.097 Z: 6 4.962 1.780 0.232 0.761 0.800 0.400 CB 1.003 Z: 7 2.228 1.238 0.453 0.389 0.667 0.333 CA 0.853 Z: 6 7.282 2.025 0.270 0.726 0.800 0.800 CB 1.291 4 residues pruned to eliminate duplicates Z: 6 3.378 2.013 -0.033 0.609 1.000 0.600 CB 0.699 Z: 8 7.238 1.672 0.387 0.861 1.000 0.571 N 0.867 8 residues pruned to eliminate duplicates Z: 9 2.046 1.305 0.331 0.186 0.750 0.500 CB 0.810 Z: 7 4.344 1.479 0.373 0.543 0.833 0.667 CB 1.005 6 1.227 1.586 -0.136 0.345 0.400 0.200 CB 1.184 ? Z: 12 15.106 1.875 0.226 0.781 1.000 0.636 N 1.547 10 residues pruned to eliminate duplicates Z: 8 13.570 2.108 0.594 0.867 1.000 0.714 CB 1.116 8 residues pruned to eliminate duplicates Z: 8 9.799 2.050 0.433 0.819 0.857 0.714 CB 1.116 8 residues pruned to eliminate duplicates Z: 13 6.773 1.873 0.136 0.550 0.750 0.417 N 1.167 13 residues pruned to eliminate duplicates Z: 6 5.179 2.027 -0.107 0.836 1.000 1.000 CB 0.958 6 residues pruned to eliminate duplicates Z: 8 3.876 1.481 0.462 0.277 0.714 0.429 CA 1.220 Z: 6 6.654 1.505 0.334 0.749 1.000 0.600 O 1.187 Z: 8 7.185 1.542 0.445 0.726 0.857 0.714 CA 1.159 Z: 6 4.014 1.494 0.427 0.726 0.800 0.600 O 0.859 5 residues pruned to eliminate duplicates Z: 6 3.504 1.312 0.391 0.805 0.800 0.400 N 0.822 Z: 9 4.961 1.622 0.417 0.446 0.750 0.625 CB 1.076 8 residues pruned to eliminate duplicates Z: 6 5.704 1.512 0.408 0.756 0.800 0.600 CA 1.193 6 1.127 1.439 0.411 0.327 0.600 0.600 CB 0.501 ? Z: 8 9.589 1.988 0.703 0.822 1.000 0.571 CB 0.810 8 residues pruned to eliminate duplicates Z: 17 24.154 1.998 0.650 0.830 0.875 0.812 CB 1.574 17 residues pruned to eliminate duplicates Z: 8 7.820 1.867 0.029 0.750 1.000 0.571 CA 1.231 8 residues pruned to eliminate duplicates Z: 9 12.449 1.874 0.503 0.704 0.875 0.250 CA 1.483 9 residues pruned to eliminate duplicates 6 1.876 1.470 0.216 0.429 0.600 0.600 CB 0.842 ? Z: 6 4.926 1.869 0.723 0.774 0.600 0.600 CB 0.895 Z: 7 8.750 1.914 0.709 0.678 1.000 0.667 CA 0.926 7 residues pruned to eliminate duplicates Z: 8 5.980 1.525 0.962 0.213 0.857 0.429 N 1.237 Z: 12 6.413 1.491 0.447 0.466 0.818 0.455 C 1.134 Z: 6 6.212 1.467 0.307 0.713 1.000 0.800 CB 1.194 Z: 7 7.730 1.939 0.699 0.726 1.000 1.000 CA 0.782 7 residues pruned to eliminate duplicates Z: 7 5.134 1.873 0.061 0.474 1.000 0.667 CB 1.083 5 residues pruned to eliminate duplicates Z: 7 4.857 1.232 0.953 0.710 0.667 0.333 N 1.022 Z: 10 7.309 1.630 0.823 0.380 0.667 0.444 CB 1.399 6 1.547 1.390 1.101 0.295 0.600 0.600 CB 0.497 ? Z: 6 2.990 1.908 0.775 0.264 0.400 0.400 CB 1.292 Z: 8 4.075 1.879 0.321 0.184 0.714 0.286 CB 1.270 Z: 11 9.426 1.796 0.328 0.659 0.900 0.400 N 1.198 19 residues pruned to eliminate duplicates Z: 15 6.766 1.415 0.883 0.460 0.643 0.357 N 1.100 Z: 7 2.484 1.394 0.078 0.399 0.667 0.500 O 1.125 Z: 7 3.182 1.401 0.606 0.324 0.667 0.333 CA 1.052 7 1.876 1.822 0.098 0.083 0.667 0.500 CB 0.985 ? Z: 6 2.634 1.253 0.853 0.272 1.000 1.000 CA 0.657 Z: 11 5.072 1.563 0.390 0.234 0.900 0.400 CB 1.118 6 1.840 1.264 0.350 0.308 0.600 0.400 N 0.994 ? Z: 13 10.165 2.038 0.405 0.629 0.833 0.500 CB 1.089 13 residues pruned to eliminate duplicates Z: 9 10.683 1.955 0.390 0.739 1.000 0.750 CB 1.122 9 residues pruned to eliminate duplicates Z: 7 7.399 1.816 0.481 0.447 0.833 0.500 N 1.423 Z: 6 2.722 1.193 0.502 0.480 0.800 0.400 CB 0.867 Z: 10 4.455 1.405 0.689 0.282 0.778 0.333 N 1.029 Z: 11 7.325 1.620 0.221 0.813 0.900 0.600 CB 0.991 Z: 10 3.698 1.544 0.594 0.236 0.667 0.222 N 1.021 Z: 6 4.163 1.401 0.016 0.710 1.000 0.600 N 1.081 Z: 6 3.937 1.318 0.155 0.627 1.000 0.600 CB 1.027 Z: 6 8.789 1.535 0.895 0.740 1.000 0.600 O 1.090 Z: 12 8.516 1.745 0.397 0.427 0.909 0.455 CB 1.250 12 residues pruned to eliminate duplicates Z: 9 4.856 1.368 0.099 0.585 1.000 0.750 CA 1.053 Z: 9 6.486 1.681 0.547 0.737 0.750 0.625 N 0.951 8 residues pruned to eliminate duplicates 6 1.266 1.412 0.524 0.282 0.400 0.400 N 0.840 ? Z: 6 2.560 1.248 0.405 0.412 0.800 0.600 O 0.896 Z: 7 7.110 1.872 0.273 0.857 1.000 0.833 CA 0.898 7 residues pruned to eliminate duplicates Z: 13 4.841 1.608 0.246 0.431 0.750 0.500 CB 0.999 6 residues pruned to eliminate duplicates Z: 16 24.450 2.093 0.886 0.671 0.867 0.667 CB 1.577 16 residues pruned to eliminate duplicates Z: 6 3.877 1.328 0.723 0.446 0.800 0.400 N 1.001 Z: 7 2.944 1.290 0.103 0.708 1.000 0.500 C 0.699 Z: 7 2.147 1.296 0.059 0.250 1.000 0.833 N 0.852 6 1.484 1.244 0.102 0.435 0.600 0.600 CB 0.863 ? Z: 6 2.156 1.365 0.244 0.505 0.600 0.400 O 0.941 Z: 9 3.894 1.288 0.619 0.330 0.875 0.500 C 0.909 Z: 8 4.710 1.469 -0.106 0.625 1.000 0.429 CB 1.204 8 residues pruned to eliminate duplicates Z: 7 2.644 1.183 0.469 0.341 0.833 0.500 N 0.886 Z: 6 3.241 1.278 0.795 0.331 0.800 0.400 N 0.950 Z: 8 6.884 1.429 0.821 0.673 0.857 0.571 CB 0.994 8 residues pruned to eliminate duplicates 6 1.884 1.267 0.358 0.295 1.000 0.800 C 0.616 ? Z: 15 7.064 1.441 0.423 0.619 0.857 0.571 CB 0.960 9 residues pruned to eliminate duplicates Z: 7 2.714 1.378 0.248 0.489 0.833 0.500 CB 0.782 Z: 9 3.677 1.423 0.531 0.370 0.750 0.250 N 0.914 Using tripeptides from previous cycle as seeds Z: 6 6.959 2.190 0.408 0.444 0.800 0.400 CB 1.337 7 residues pruned to eliminate duplicates Z: 6 4.506 1.632 0.457 0.464 0.600 0.200 O 1.465 Z: 9 7.154 1.695 0.262 0.730 1.000 0.625 N 0.962 9 residues pruned to eliminate duplicates Z: 9 10.122 1.760 0.439 0.656 0.875 0.375 N 1.397 9 residues pruned to eliminate duplicates Z: 7 10.683 1.756 0.403 0.832 1.000 0.667 N 1.328 7 residues pruned to eliminate duplicates Z: 8 8.110 1.788 0.412 0.519 0.857 0.286 N 1.390 8 residues pruned to eliminate duplicates Z: 8 8.005 1.917 0.334 0.608 0.714 0.429 N 1.495 15 residues pruned to eliminate duplicates Z: 9 5.673 1.551 0.437 0.686 0.875 0.625 N 0.867 9 residues pruned to eliminate duplicates Z: 19 23.628 1.993 0.806 0.706 0.889 0.500 CB 1.443 19 residues pruned to eliminate duplicates Z: 8 5.018 1.804 0.762 0.548 0.714 0.286 CB 0.797 9 residues pruned to eliminate duplicates Z: 17 30.823 2.052 0.986 0.839 0.938 0.750 CB 1.505 17 residues pruned to eliminate duplicates Z: 18 21.166 2.022 0.737 0.616 0.882 0.471 CB 1.483 18 residues pruned to eliminate duplicates Z: 17 20.163 2.079 0.724 0.620 0.812 0.625 CB 1.546 17 residues pruned to eliminate duplicates Z: 16 30.497 2.179 1.065 0.699 0.867 0.733 CB 1.684 16 residues pruned to eliminate duplicates Z: 15 31.515 2.214 0.905 0.756 0.929 0.714 CB 1.712 15 residues pruned to eliminate duplicates Z: 17 23.492 2.086 0.826 0.696 0.812 0.750 CB 1.587 17 residues pruned to eliminate duplicates Z: 13 18.008 2.117 0.674 0.469 0.917 0.583 N 1.651 13 residues pruned to eliminate duplicates Z: 10 23.363 2.217 0.912 0.745 0.889 0.778 N 1.660 10 residues pruned to eliminate duplicates Z: 18 16.072 1.916 0.666 0.606 0.765 0.529 N 1.443 18 residues pruned to eliminate duplicates Z: 13 14.910 2.119 0.700 0.494 0.833 0.417 N 1.443 13 residues pruned to eliminate duplicates Z: 15 29.242 2.220 0.855 0.778 0.929 0.857 CB 1.600 15 residues pruned to eliminate duplicates Z: 13 18.099 2.176 0.612 0.500 0.917 0.750 N 1.625 13 residues pruned to eliminate duplicates 8 1.796 1.318 1.185 0.199 0.714 0.000 CB 0.472 ? Z: 13 3.331 1.423 0.419 0.285 0.750 0.417 CB 0.809 Z: 6 4.579 1.411 0.955 0.512 0.800 0.400 N 0.916 6 residues pruned to eliminate duplicates Z: 9 7.487 1.832 0.238 0.369 0.875 0.250 CB 1.535 19 residues pruned to eliminate duplicates Z: 7 8.028 1.760 0.423 0.707 1.000 0.000 CA 1.084 9 residues pruned to eliminate duplicates Z: 6 10.367 1.857 0.397 0.777 1.000 0.600 CA 1.399 7 residues pruned to eliminate duplicates Z: 8 5.724 1.599 0.255 0.737 0.857 0.571 CB 1.017 8 residues pruned to eliminate duplicates Z: 11 6.191 1.637 0.431 0.453 0.800 0.500 CA 1.096 7 residues pruned to eliminate duplicates Z: 11 6.961 1.483 0.456 0.590 0.900 0.400 CB 1.040 11 residues pruned to eliminate duplicates Z: 6 2.291 1.828 0.032 0.416 0.400 0.400 N 1.481 6 residues pruned to eliminate duplicates Z: 9 5.728 2.092 0.213 0.207 0.750 0.250 CB 1.505 12 residues pruned to eliminate duplicates Z: 6 3.340 1.907 0.037 0.494 0.800 0.200 CB 0.950 Z: 7 5.951 1.892 0.229 0.476 1.000 0.833 CB 1.071 6 residues pruned to eliminate duplicates Z: 8 6.466 1.837 0.065 0.534 1.000 0.714 CB 1.208 9 residues pruned to eliminate duplicates Z: 8 9.599 1.746 0.612 0.578 1.000 0.714 CB 1.196 7 residues pruned to eliminate duplicates Z: 8 7.698 1.760 0.471 0.654 1.000 1.000 CB 0.974 8 residues pruned to eliminate duplicates Z: 9 4.637 1.586 0.119 0.546 1.000 0.750 CB 0.883 9 residues pruned to eliminate duplicates Z: 20 7.039 1.777 0.377 0.320 0.737 0.526 CB 1.093 24 residues pruned to eliminate duplicates Z: 9 4.426 1.639 0.328 0.412 0.750 0.250 N 1.051 9 residues pruned to eliminate duplicates Z: 7 6.189 1.716 0.694 0.496 0.667 0.000 N 1.309 6 residues pruned to eliminate duplicates Z: 8 8.423 1.644 0.472 0.597 1.000 0.143 CB 1.200 7 residues pruned to eliminate duplicates Z: 7 7.240 1.771 0.840 0.600 0.667 0.167 CB 1.237 7 residues pruned to eliminate duplicates Z: 12 8.105 1.654 0.623 0.390 0.909 0.182 N 1.125 8 residues pruned to eliminate duplicates Z: 8 6.337 1.656 0.736 0.669 0.714 0.429 CB 0.997 8 residues pruned to eliminate duplicates Z: 7 3.977 1.606 0.276 0.269 0.833 0.000 N 1.237 6 residues pruned to eliminate duplicates Z: 10 17.553 1.964 0.405 0.801 1.000 0.778 CA 1.629 11 residues pruned to eliminate duplicates Z: 12 13.177 1.842 0.183 0.813 0.909 0.545 CA 1.527 12 residues pruned to eliminate duplicates Z: 8 9.615 2.003 0.157 0.610 0.857 0.571 CA 1.647 8 residues pruned to eliminate duplicates Z: 11 9.971 1.816 0.322 0.505 0.900 0.500 CB 1.452 11 residues pruned to eliminate duplicates Z: 9 14.047 1.980 0.570 0.758 0.875 0.250 CA 1.452 12 residues pruned to eliminate duplicates Z: 11 16.966 1.882 0.544 0.797 0.900 0.400 CA 1.581 11 residues pruned to eliminate duplicates Z: 11 17.116 1.847 0.495 0.747 1.000 0.400 CB 1.572 11 residues pruned to eliminate duplicates Z: 18 10.925 1.722 0.590 0.434 0.824 0.294 CB 1.258 18 residues pruned to eliminate duplicates Z: 14 11.159 1.728 0.266 0.554 0.923 0.385 CB 1.453 14 residues pruned to eliminate duplicates Z: 13 10.705 1.777 0.640 0.482 0.833 0.583 CB 1.296 13 residues pruned to eliminate duplicates Z: 6 19.854 2.019 1.559 0.821 1.000 0.800 CA 1.301 8 residues pruned to eliminate duplicates Z: 8 23.185 1.968 1.491 0.857 1.000 0.571 CB 1.318 7 residues pruned to eliminate duplicates Z: 8 19.078 2.011 1.047 0.856 1.000 0.571 CB 1.291 8 residues pruned to eliminate duplicates Z: 10 17.229 2.051 0.939 0.707 0.889 0.556 CB 1.345 10 residues pruned to eliminate duplicates Z: 9 17.435 2.099 0.915 0.698 0.875 0.625 CB 1.462 9 residues pruned to eliminate duplicates Z: 11 13.479 2.103 0.602 0.620 0.800 0.500 CB 1.412 11 residues pruned to eliminate duplicates Z: 10 16.305 2.111 0.797 0.761 0.889 0.667 CB 1.278 11 residues pruned to eliminate duplicates Z: 9 21.582 2.242 0.630 0.852 1.000 0.500 CB 1.544 9 residues pruned to eliminate duplicates Z: 9 17.079 2.104 0.650 0.728 1.000 0.625 CA 1.417 9 residues pruned to eliminate duplicates Z: 11 16.177 1.949 0.855 0.636 1.000 0.600 N 1.245 11 residues pruned to eliminate duplicates Z: 11 15.432 1.961 0.929 0.646 0.900 0.500 CA 1.251 11 residues pruned to eliminate duplicates Z: 11 12.424 2.068 0.575 0.742 0.900 0.600 CB 1.079 11 residues pruned to eliminate duplicates Z: 12 12.914 1.833 0.611 0.716 1.000 0.727 CB 1.085 12 residues pruned to eliminate duplicates Z: 7 10.845 1.778 0.594 0.567 1.000 0.667 N 1.464 21 residues pruned to eliminate duplicates Z: 7 9.517 1.871 0.371 0.771 1.000 0.500 CB 1.192 7 residues pruned to eliminate duplicates Z: 9 5.681 1.623 0.127 0.558 0.875 0.625 N 1.186 9 residues pruned to eliminate duplicates Z: 7 5.819 1.880 0.440 0.589 0.667 0.667 N 1.209 7 residues pruned to eliminate duplicates Z: 13 20.980 1.945 0.809 0.854 0.917 0.583 CB 1.387 13 residues pruned to eliminate duplicates Z: 11 17.323 1.904 0.895 0.800 0.900 0.600 CB 1.298 11 residues pruned to eliminate duplicates Z: 16 14.790 1.702 0.769 0.581 0.933 0.467 CB 1.257 15 residues pruned to eliminate duplicates Z: 13 24.400 1.928 0.942 0.838 0.917 0.583 N 1.533 15 residues pruned to eliminate duplicates Z: 11 24.696 1.980 0.956 0.841 1.000 0.800 N 1.504 11 residues pruned to eliminate duplicates Z: 8 11.710 1.917 1.062 0.519 0.714 0.714 N 1.538 8 residues pruned to eliminate duplicates Z: 8 7.764 2.044 0.478 0.556 0.714 0.286 N 1.288 8 residues pruned to eliminate duplicates Z: 11 11.069 2.033 0.797 0.546 0.700 0.300 N 1.309 11 residues pruned to eliminate duplicates Z: 11 9.148 1.820 0.800 0.541 0.700 0.300 N 1.212 11 residues pruned to eliminate duplicates Z: 13 13.526 1.828 0.714 0.796 0.750 0.583 N 1.282 13 residues pruned to eliminate duplicates Z: 9 8.448 1.984 0.517 0.430 0.750 0.500 C 1.423 9 residues pruned to eliminate duplicates Z: 7 7.173 1.812 0.501 0.558 0.833 0.500 N 1.221 7 residues pruned to eliminate duplicates Z: 18 35.082 2.183 0.831 0.791 1.000 0.706 CA 1.648 19 residues pruned to eliminate duplicates Z: 18 37.098 2.176 0.886 0.905 0.941 0.588 CB 1.658 18 residues pruned to eliminate duplicates Z: 18 36.079 2.241 0.948 0.831 0.941 0.706 CA 1.600 18 residues pruned to eliminate duplicates Z: 18 32.907 2.236 0.814 0.768 0.941 0.588 CB 1.650 18 residues pruned to eliminate duplicates Z: 16 25.722 2.188 0.920 0.580 0.933 0.667 CB 1.568 16 residues pruned to eliminate duplicates Z: 16 27.028 2.213 0.771 0.582 0.933 0.667 CB 1.763 16 residues pruned to eliminate duplicates Z: 15 23.524 2.240 0.862 0.598 0.857 0.571 CA 1.601 15 residues pruned to eliminate duplicates Z: 12 25.816 2.293 0.748 0.699 1.000 0.545 CB 1.619 12 residues pruned to eliminate duplicates Z: 11 33.323 2.403 0.930 0.858 1.000 0.900 CA 1.672 11 residues pruned to eliminate duplicates Z: 15 26.607 2.276 0.713 0.591 1.000 0.786 CB 1.672 15 residues pruned to eliminate duplicates Z: 12 31.231 2.356 0.976 0.799 0.909 0.545 CB 1.713 12 residues pruned to eliminate duplicates Z: 13 21.207 2.187 0.950 0.709 0.833 0.500 CA 1.425 13 residues pruned to eliminate duplicates Z: 12 24.280 2.229 0.888 0.789 0.818 0.636 CB 1.649 12 residues pruned to eliminate duplicates Z: 12 11.783 1.815 0.564 0.597 0.909 0.545 CB 1.255 11 residues pruned to eliminate duplicates Z: 7 6.843 1.915 0.384 0.504 1.000 0.667 CB 1.050 8 residues pruned to eliminate duplicates Z: 7 4.952 1.796 0.416 0.386 0.833 0.167 CA 1.077 7 residues pruned to eliminate duplicates Z: 14 11.456 2.084 0.506 0.322 0.846 0.154 CB 1.456 13 residues pruned to eliminate duplicates Z: 6 10.154 2.208 0.454 0.454 1.000 0.200 CA 1.483 6 residues pruned to eliminate duplicates Z: 13 6.405 1.929 0.329 0.273 0.750 0.167 CB 1.244 13 residues pruned to eliminate duplicates Z: 16 10.612 1.942 0.541 0.330 0.800 0.133 CB 1.379 16 residues pruned to eliminate duplicates Z: 11 9.456 1.773 0.418 0.741 0.800 0.400 CA 1.198 11 residues pruned to eliminate duplicates Z: 15 14.045 1.890 0.518 0.602 0.857 0.357 CB 1.385 13 residues pruned to eliminate duplicates Z: 11 7.310 1.746 0.293 0.739 1.000 0.300 CA 0.826 11 residues pruned to eliminate duplicates Z: 14 14.857 1.992 0.517 0.551 0.923 0.538 CB 1.406 15 residues pruned to eliminate duplicates Z: 11 11.275 1.723 0.642 0.796 1.000 0.600 CA 0.972 11 residues pruned to eliminate duplicates Z: 11 9.368 1.871 0.567 0.429 1.000 0.400 CB 1.088 11 residues pruned to eliminate duplicates Z: 13 14.736 2.074 0.327 0.619 0.917 0.417 N 1.506 13 residues pruned to eliminate duplicates Z: 9 8.209 1.882 0.541 0.529 0.875 0.625 N 1.111 9 residues pruned to eliminate duplicates Z: 10 7.326 2.055 0.243 0.535 0.778 0.222 CB 1.187 10 residues pruned to eliminate duplicates Z: 9 8.254 2.104 0.415 0.585 0.750 0.500 CB 1.205 9 residues pruned to eliminate duplicates Z: 14 12.529 1.952 0.295 0.546 1.000 0.462 N 1.314 14 residues pruned to eliminate duplicates Z: 19 10.722 1.793 0.226 0.516 0.944 0.444 CB 1.198 19 residues pruned to eliminate duplicates 208 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 6 E: 10 F: 6 G: 9 H: 17 I: 13 J: 10 K: 18 L: 13 M: 9 N: 8 O: 9 P: 13 Q: 20 R: 14 S: 14 CC for partial structure against native data = 14.76 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.471, Connect. = 0.643 for dens.mod. cycle 1 = 0.300, Contrast = 0.538, Connect. = 0.665 for dens.mod. cycle 2 = 0.300, Contrast = 0.580, Connect. = 0.701 for dens.mod. cycle 3 = 0.300, Contrast = 0.576, Connect. = 0.710 for dens.mod. cycle 4 = 0.300, Contrast = 0.572, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.569, Connect. = 0.720 for dens.mod. cycle 6 = 0.300, Contrast = 0.566, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.564, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.562, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.560, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3336 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 606 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 16.561 1.880 0.783 0.851 1.000 0.333 N 1.492 B: 19 23.346 2.053 0.792 0.745 0.889 0.722 CB 1.352 C: 13 29.447 2.201 0.875 0.810 1.000 0.583 CA 1.572 D: 12 13.908 1.691 0.710 0.740 0.818 0.545 CB 1.430 8 residues pruned to eliminate duplicates E: 16 24.920 2.126 0.778 0.828 0.933 0.667 CB 1.373 16 residues pruned to eliminate duplicates F: 19 33.678 2.154 0.816 0.871 0.944 0.611 CB 1.568 24 residues pruned to eliminate duplicates G: 17 27.695 2.087 0.920 0.875 1.000 0.688 CB 1.257 17 residues pruned to eliminate duplicates H: 17 24.228 2.028 0.804 0.739 0.875 0.562 CB 1.527 17 residues pruned to eliminate duplicates I: 8 18.933 2.017 1.138 0.772 1.000 0.571 CA 1.305 J: 9 8.620 2.015 0.325 0.863 1.000 0.750 CB 0.837 K: 6 5.361 1.935 0.025 0.714 0.800 0.600 CB 1.245 L: 11 8.775 2.114 0.241 0.325 0.900 0.400 CB 1.426 M: 10 14.661 1.825 0.423 0.850 1.000 0.889 CB 1.394 N: 16 17.026 1.955 0.579 0.807 0.867 0.800 CB 1.257 18 residues pruned to eliminate duplicates O: 6 23.506 2.320 1.153 0.807 1.000 0.800 CB 1.610 7 residues pruned to eliminate duplicates P: 16 25.808 2.101 0.722 0.832 0.933 0.667 CB 1.482 16 residues pruned to eliminate duplicates Q: 14 22.529 2.160 0.490 0.799 1.000 0.615 CB 1.494 14 residues pruned to eliminate duplicates R: 9 10.042 1.927 0.540 0.815 0.750 0.750 CB 1.213 9 residues pruned to eliminate duplicates S: 8 5.139 1.877 0.466 0.205 0.857 0.286 CB 1.168 8 residues pruned to eliminate duplicates T: 10 6.253 2.116 0.097 0.377 0.889 0.556 CB 1.152 10 residues pruned to eliminate duplicates U: 19 23.323 1.941 0.908 0.810 0.889 0.611 CB 1.274 17 residues pruned to eliminate duplicates V: 12 25.267 1.928 1.022 0.808 1.000 0.636 CB 1.493 W: 6 3.115 2.114 0.058 0.262 0.600 0.600 N 1.363 X: 17 19.289 2.048 0.545 0.804 0.938 0.562 CB 1.247 17 residues pruned to eliminate duplicates Y: 9 14.800 1.745 1.178 0.788 0.875 0.500 N 1.221 9 residues pruned to eliminate duplicates Z: 18 27.647 2.239 0.325 0.872 1.000 0.765 CA 1.647 18 residues pruned to eliminate duplicates Z: 9 4.653 1.664 0.322 0.689 0.625 0.625 CB 1.006 8 residues pruned to eliminate duplicates Z: 12 16.548 1.874 0.723 0.788 0.909 0.455 CA 1.319 12 residues pruned to eliminate duplicates Z: 6 6.641 2.013 0.160 0.708 0.800 0.800 CA 1.316 Z: 15 22.331 2.154 0.626 0.808 0.929 0.643 CA 1.403 15 residues pruned to eliminate duplicates Z: 8 7.606 1.656 0.344 0.856 0.857 0.571 CB 1.111 8 residues pruned to eliminate duplicates Z: 11 20.206 1.865 0.899 0.830 1.000 0.800 CB 1.356 11 residues pruned to eliminate duplicates Z: 17 23.620 2.096 0.737 0.793 0.938 0.688 CB 1.338 17 residues pruned to eliminate duplicates Z: 11 13.943 1.879 0.427 0.801 0.900 0.800 CB 1.405 10 residues pruned to eliminate duplicates Z: 6 5.262 2.065 0.696 0.290 0.800 0.600 CB 1.064 Z: 6 4.455 1.954 -0.058 0.541 1.000 0.400 CB 1.040 5 residues pruned to eliminate duplicates Z: 13 21.267 2.248 0.397 0.763 1.000 0.500 CA 1.548 13 residues pruned to eliminate duplicates Z: 19 37.563 2.205 0.710 0.890 1.000 0.722 CA 1.690 20 residues pruned to eliminate duplicates Z: 6 18.883 2.290 1.002 0.872 1.000 0.800 CB 1.343 7 residues pruned to eliminate duplicates Z: 13 24.369 2.152 0.748 0.868 0.917 0.667 CB 1.492 13 residues pruned to eliminate duplicates Z: 10 9.227 1.831 0.173 0.625 0.889 0.556 N 1.432 6 residues pruned to eliminate duplicates Z: 6 3.339 1.731 0.615 0.632 0.600 0.200 CB 0.786 Z: 13 27.379 2.129 0.787 0.833 1.000 0.583 CA 1.558 13 residues pruned to eliminate duplicates Z: 8 7.673 1.803 0.846 0.708 0.857 0.714 CB 0.841 6 residues pruned to eliminate duplicates Z: 17 3.881 1.699 0.165 0.093 0.812 0.438 CB 1.018 8 1.844 1.461 0.719 0.071 0.571 0.143 CB 0.850 ? Z: 11 9.437 1.664 0.260 0.830 0.900 0.700 CB 1.189 11 residues pruned to eliminate duplicates Z: 18 18.341 2.021 0.462 0.802 0.824 0.647 CA 1.404 17 residues pruned to eliminate duplicates Z: 10 7.299 1.754 0.581 0.770 0.778 0.667 N 0.888 10 residues pruned to eliminate duplicates Z: 18 26.571 1.979 0.737 0.889 1.000 0.824 CB 1.350 18 residues pruned to eliminate duplicates Z: 10 6.928 1.642 0.392 0.572 0.778 0.444 CB 1.212 8 residues pruned to eliminate duplicates Z: 8 12.339 1.947 0.773 0.802 1.000 0.714 CB 1.038 8 residues pruned to eliminate duplicates Z: 11 8.157 2.007 0.296 0.467 0.800 0.600 CB 1.283 11 residues pruned to eliminate duplicates Z: 8 12.495 2.017 1.175 0.881 0.857 0.857 CB 0.909 8 residues pruned to eliminate duplicates Z: 8 2.068 1.642 0.429 0.249 0.714 0.429 CB 0.623 Z: 10 8.668 1.828 -0.041 0.704 0.889 0.667 CB 1.541 10 residues pruned to eliminate duplicates Z: 18 25.236 2.000 0.714 0.852 0.941 0.706 CB 1.403 18 residues pruned to eliminate duplicates Z: 8 5.913 1.655 0.711 0.347 0.714 0.286 CB 1.305 Z: 13 5.481 1.749 0.153 0.386 0.917 0.417 CB 0.966 Z: 12 13.034 1.708 0.568 0.788 1.000 0.818 CB 1.139 12 residues pruned to eliminate duplicates Z: 12 24.520 2.157 0.831 0.877 0.909 0.545 CB 1.496 12 residues pruned to eliminate duplicates Z: 12 13.466 1.986 0.436 0.796 0.818 0.727 CB 1.342 12 residues pruned to eliminate duplicates Z: 6 3.002 1.225 0.592 0.403 0.800 0.400 CB 0.952 Z: 11 6.503 1.754 0.284 0.360 0.800 0.300 CA 1.328 9 residues pruned to eliminate duplicates Z: 6 3.580 1.626 0.558 0.497 0.600 0.400 CB 1.056 Z: 9 6.273 1.533 0.728 0.780 1.000 0.375 CB 0.654 Z: 18 40.229 2.262 0.735 0.896 1.000 0.824 CB 1.781 18 residues pruned to eliminate duplicates Z: 9 10.850 1.730 0.275 0.831 1.000 0.750 CA 1.308 6 residues pruned to eliminate duplicates Z: 7 6.415 1.568 0.230 0.721 1.000 0.500 CA 1.113 Z: 9 10.180 1.873 0.402 0.588 1.000 0.750 N 1.260 9 residues pruned to eliminate duplicates Z: 6 3.886 1.694 -0.049 0.627 1.000 0.600 N 0.957 Z: 6 6.156 1.589 0.235 0.647 1.000 0.800 CA 1.223 Z: 6 2.313 1.451 0.593 0.413 0.800 0.800 CB 0.613 Z: 6 5.794 1.730 0.579 0.479 0.800 0.600 CA 1.211 Z: 7 2.898 1.313 0.268 0.513 0.667 0.500 CA 1.052 Z: 6 13.519 2.053 1.054 0.766 1.000 0.400 N 1.132 6 residues pruned to eliminate duplicates Z: 9 13.108 1.810 0.764 0.858 1.000 0.750 CA 1.069 9 residues pruned to eliminate duplicates Z: 6 3.943 1.505 0.514 0.425 0.800 0.600 N 1.046 6 1.637 1.444 0.022 0.313 0.600 0.400 CB 1.017 ? Z: 7 6.467 1.897 1.132 0.689 0.833 0.667 CB 0.659 Z: 10 3.552 1.406 0.330 0.194 0.778 0.444 O 1.174 Z: 7 6.159 1.690 0.027 0.761 1.000 1.000 CB 1.148 Z: 6 4.449 1.261 0.940 0.711 0.800 0.400 C 0.840 Z: 8 11.485 1.811 0.877 0.622 1.000 0.429 N 1.138 8 residues pruned to eliminate duplicates Z: 7 2.041 1.885 0.065 0.371 0.667 0.500 CB 0.715 Z: 17 22.268 2.060 0.632 0.751 0.875 0.688 CB 1.513 17 residues pruned to eliminate duplicates Z: 7 12.589 2.010 1.076 0.880 0.833 0.833 CB 1.071 6 residues pruned to eliminate duplicates Z: 6 3.174 1.526 0.381 0.319 0.800 0.600 N 1.028 Z: 6 3.530 1.349 0.339 0.681 1.000 0.400 CB 0.740 Z: 8 3.353 1.379 0.226 0.315 0.857 0.571 C 1.073 Z: 8 11.424 1.879 0.563 0.748 0.857 0.571 CB 1.375 8 residues pruned to eliminate duplicates Z: 7 6.030 1.923 0.148 0.764 1.000 0.833 CB 0.882 7 residues pruned to eliminate duplicates 6 1.874 1.389 -0.141 0.491 0.800 0.800 CA 0.886 ? Z: 18 20.443 2.055 0.399 0.793 0.882 0.471 CB 1.512 18 residues pruned to eliminate duplicates Z: 6 5.251 1.651 0.337 0.716 0.800 0.600 CA 1.094 Z: 8 5.063 1.834 0.295 0.383 0.714 0.429 N 1.278 6 residues pruned to eliminate duplicates Z: 10 6.557 1.769 0.498 0.533 0.889 0.667 CB 0.897 9 residues pruned to eliminate duplicates Z: 8 5.804 1.369 0.583 0.743 0.857 0.571 N 0.951 Z: 7 2.538 1.675 0.417 0.675 0.833 0.833 CB 0.446 7 residues pruned to eliminate duplicates Z: 6 6.747 1.633 0.477 0.749 1.000 0.600 O 1.002 6 residues pruned to eliminate duplicates Z: 10 7.481 1.803 0.392 0.564 0.778 0.556 CA 1.201 10 residues pruned to eliminate duplicates Z: 8 11.671 2.130 0.457 0.807 0.857 0.571 CB 1.269 9 residues pruned to eliminate duplicates Z: 6 8.259 2.039 0.393 0.634 1.000 1.000 CB 1.147 6 residues pruned to eliminate duplicates Z: 6 5.761 1.456 0.528 0.498 1.000 0.600 N 1.160 Z: 10 3.046 1.553 0.046 0.457 0.667 0.333 N 0.980 Z: 12 3.749 1.403 0.342 0.206 0.818 0.455 CB 1.039 11 residues pruned to eliminate duplicates Z: 9 2.785 1.596 0.196 0.360 0.625 0.375 N 0.960 Z: 7 5.669 1.879 0.084 0.804 1.000 0.667 CB 0.871 7 residues pruned to eliminate duplicates 6 1.741 1.049 1.024 0.298 0.600 0.400 O 0.766 ? Z: 8 9.713 2.152 0.493 0.769 0.857 0.571 CB 1.051 8 residues pruned to eliminate duplicates Z: 6 3.439 1.299 0.393 0.545 1.000 0.600 CB 0.814 Z: 7 8.994 2.004 0.520 0.798 1.000 0.667 CB 0.929 7 residues pruned to eliminate duplicates Z: 6 3.922 1.420 0.567 0.293 1.000 0.600 CA 0.994 Z: 6 2.519 1.451 0.143 0.273 0.800 0.400 O 1.098 Z: 6 5.039 1.356 0.862 0.695 1.000 0.600 CB 0.746 Z: 12 3.960 1.475 0.362 0.216 0.727 0.364 CB 1.141 Z: 8 15.608 2.038 1.254 0.867 1.000 0.857 CB 0.940 7 residues pruned to eliminate duplicates Z: 7 5.604 1.567 0.827 0.269 0.833 0.833 C 1.247 Z: 6 6.556 1.693 0.808 0.758 0.600 0.600 CA 1.269 6 residues pruned to eliminate duplicates Z: 9 4.521 1.701 0.353 0.372 0.750 0.500 CB 1.062 17 residues pruned to eliminate duplicates Z: 7 10.208 1.820 0.713 0.759 1.000 1.000 CB 1.061 7 residues pruned to eliminate duplicates Z: 6 3.280 1.824 0.760 0.287 0.800 0.600 CB 0.726 Z: 17 16.106 1.928 0.771 0.527 0.875 0.438 CB 1.312 17 residues pruned to eliminate duplicates Z: 18 19.629 1.876 0.530 0.745 0.941 0.471 CB 1.416 18 residues pruned to eliminate duplicates Z: 17 14.981 1.907 0.623 0.704 0.812 0.625 CB 1.237 17 residues pruned to eliminate duplicates Z: 6 7.069 1.323 0.910 0.740 1.000 0.800 CA 1.009 Z: 9 13.419 1.778 0.974 0.492 1.000 0.625 O 1.363 9 residues pruned to eliminate duplicates 7 1.263 1.277 0.049 0.130 0.667 0.167 CA 0.917 ? Z: 13 3.861 1.657 0.065 0.436 0.667 0.333 CB 1.012 10 residues pruned to eliminate duplicates 7 1.236 1.146 0.207 0.109 1.000 0.333 C 0.599 ? Z: 8 3.852 1.738 0.591 0.221 0.571 0.286 CB 1.277 3 residues pruned to eliminate duplicates Z: 7 3.365 1.493 0.767 0.327 0.833 0.667 CA 0.755 Z: 7 3.679 1.315 0.532 0.390 0.833 0.333 CB 1.005 Z: 15 16.946 1.998 0.921 0.650 0.643 0.571 CB 1.596 15 residues pruned to eliminate duplicates Z: 9 6.013 1.486 0.667 0.395 1.000 0.375 CB 0.959 Z: 10 5.555 2.005 0.419 0.157 0.778 0.556 CB 1.273 7 0.996 1.308 0.585 0.247 0.667 0.500 N 0.394 ? 6 1.171 1.398 -0.292 0.424 0.600 0.600 C 0.954 ? Z: 6 2.649 1.762 0.544 0.303 0.800 0.400 CB 0.678 Z: 18 7.349 1.664 0.637 0.326 0.647 0.176 CB 1.224 9 residues pruned to eliminate duplicates Z: 6 2.079 1.542 -0.158 0.294 0.800 0.400 CA 1.127 Z: 11 6.214 1.765 -0.066 0.445 0.900 0.600 CA 1.401 11 residues pruned to eliminate duplicates Z: 7 2.523 1.678 0.295 0.230 0.667 0.167 CB 0.975 Z: 9 8.152 1.487 0.762 0.616 1.000 0.625 CB 0.986 8 residues pruned to eliminate duplicates Z: 6 8.368 1.767 0.594 0.587 1.000 0.400 CB 1.223 Z: 17 23.989 2.111 0.706 0.793 0.875 0.688 CB 1.472 17 residues pruned to eliminate duplicates Z: 6 2.667 1.233 0.757 0.273 0.800 0.600 C 0.890 Z: 9 4.274 1.564 0.399 0.307 0.875 0.625 CB 0.978 Z: 15 10.811 1.776 0.481 0.551 0.714 0.357 N 1.463 13 residues pruned to eliminate duplicates Z: 7 3.523 1.310 0.328 0.380 1.000 0.500 N 0.940 6 0.376 1.409 0.884 0.100 0.600 0.400 CB 0.176 ? Z: 16 10.199 1.725 0.192 0.630 0.867 0.733 N 1.308 14 residues pruned to eliminate duplicates 6 1.822 0.909 0.656 0.602 0.800 0.600 N 0.614 ? Z: 9 4.533 1.867 0.905 0.241 0.750 0.500 CB 0.811 Z: 7 3.705 1.521 0.400 0.566 1.000 0.333 N 0.666 6 residues pruned to eliminate duplicates 7 1.400 1.535 0.337 0.247 0.667 0.667 CB 0.559 ? Z: 6 3.896 1.775 -0.097 0.457 1.000 0.800 CB 1.136 Z: 6 15.137 2.090 0.698 0.828 1.000 0.800 CA 1.436 6 residues pruned to eliminate duplicates Z: 6 3.806 1.495 0.731 0.294 0.800 0.200 CB 1.035 Z: 6 4.779 1.542 0.240 0.499 1.000 0.800 CB 1.119 6 residues pruned to eliminate duplicates Z: 7 2.520 1.738 -0.023 0.187 1.000 0.333 CB 0.881 Z: 17 9.558 1.790 0.414 0.468 0.688 0.500 CB 1.418 17 residues pruned to eliminate duplicates Z: 7 2.287 1.325 0.662 0.534 0.667 0.333 CB 0.615 Z: 8 6.888 1.650 0.597 0.286 0.857 0.286 N 1.466 8 residues pruned to eliminate duplicates Z: 6 2.985 1.215 0.547 0.339 1.000 0.600 CA 0.847 7 1.432 1.288 0.569 0.201 0.500 0.333 CA 0.826 ? Using tripeptides from previous cycle as seeds Z: 6 3.123 1.726 0.252 0.364 0.800 0.200 CB 0.935 7 residues pruned to eliminate duplicates Z: 7 7.413 1.645 0.419 0.699 1.000 0.667 CB 1.081 6 residues pruned to eliminate duplicates Z: 6 5.094 1.735 0.913 0.465 0.800 0.600 CB 0.889 7 residues pruned to eliminate duplicates Z: 7 7.768 1.875 -0.016 0.761 1.000 0.500 N 1.363 11 residues pruned to eliminate duplicates Z: 7 7.609 1.853 0.230 0.600 0.833 0.333 N 1.488 7 residues pruned to eliminate duplicates Z: 11 5.708 1.599 0.215 0.435 0.900 0.500 CB 1.104 11 residues pruned to eliminate duplicates Z: 7 7.302 1.885 0.528 0.692 0.833 0.500 N 1.042 7 residues pruned to eliminate duplicates Z: 8 2.781 1.648 0.552 0.479 0.429 0.286 N 0.980 8 residues pruned to eliminate duplicates Z: 10 10.186 1.579 0.850 0.618 1.000 0.556 N 1.039 9 residues pruned to eliminate duplicates Z: 8 9.755 1.744 0.746 0.762 0.857 0.571 N 1.119 10 residues pruned to eliminate duplicates Z: 19 26.715 2.049 0.740 0.800 0.944 0.611 CB 1.439 19 residues pruned to eliminate duplicates Z: 10 12.670 1.936 0.557 0.744 0.889 0.667 CB 1.267 10 residues pruned to eliminate duplicates Z: 16 21.134 1.985 0.603 0.690 0.933 0.600 CB 1.543 16 residues pruned to eliminate duplicates Z: 18 24.634 2.051 0.702 0.701 0.882 0.706 CB 1.616 18 residues pruned to eliminate duplicates Z: 17 27.794 2.075 0.681 0.779 1.000 0.625 CB 1.557 17 residues pruned to eliminate duplicates Z: 17 20.218 2.061 0.871 0.739 0.812 0.750 CB 1.302 17 residues pruned to eliminate duplicates Z: 15 27.312 2.296 0.660 0.743 0.929 0.786 CB 1.659 15 residues pruned to eliminate duplicates Z: 17 23.611 2.193 0.650 0.724 0.812 0.688 CB 1.640 17 residues pruned to eliminate duplicates Z: 19 22.824 2.049 0.884 0.638 0.833 0.667 CB 1.469 19 residues pruned to eliminate duplicates Z: 16 27.641 2.200 0.689 0.774 0.933 0.667 CB 1.615 16 residues pruned to eliminate duplicates Z: 16 24.909 2.092 0.587 0.855 1.000 0.800 CB 1.430 16 residues pruned to eliminate duplicates Z: 16 29.358 2.174 0.697 0.793 0.933 0.733 CB 1.703 16 residues pruned to eliminate duplicates Z: 17 28.419 2.097 0.931 0.826 0.938 0.688 CB 1.412 17 residues pruned to eliminate duplicates Z: 17 25.234 2.074 0.703 0.831 0.938 0.750 CB 1.431 17 residues pruned to eliminate duplicates Z: 16 25.534 2.197 0.680 0.761 0.867 0.600 CB 1.635 16 residues pruned to eliminate duplicates Z: 8 4.965 1.776 0.534 0.386 0.714 0.429 N 1.089 Z: 6 2.743 1.790 0.526 0.329 0.600 0.200 N 0.903 5 residues pruned to eliminate duplicates Z: 6 6.143 1.630 0.131 0.817 1.000 0.600 CA 1.131 Z: 6 3.168 1.372 0.408 0.374 0.800 0.400 CA 1.048 6 residues pruned to eliminate duplicates Z: 9 2.969 1.524 0.339 0.422 0.625 0.125 N 0.893 5 residues pruned to eliminate duplicates Z: 6 5.429 1.756 0.195 0.475 0.800 0.600 O 1.483 6 residues pruned to eliminate duplicates Z: 10 6.959 2.007 0.426 0.186 0.778 0.556 CB 1.521 17 residues pruned to eliminate duplicates Z: 7 5.026 1.842 0.348 0.338 0.833 0.500 O 1.184 7 residues pruned to eliminate duplicates Z: 14 9.112 1.978 0.308 0.395 0.923 0.615 CB 1.183 14 residues pruned to eliminate duplicates Z: 9 6.432 1.853 0.005 0.493 1.000 0.625 N 1.230 9 residues pruned to eliminate duplicates Z: 14 7.292 1.922 0.234 0.404 0.769 0.385 CB 1.226 14 residues pruned to eliminate duplicates Z: 15 7.405 1.856 0.256 0.395 0.929 0.714 CB 1.021 15 residues pruned to eliminate duplicates Z: 9 7.312 1.821 0.692 0.470 0.875 0.500 CB 0.989 10 residues pruned to eliminate duplicates Z: 7 3.659 1.970 0.182 0.696 1.000 0.667 CB 0.537 7 residues pruned to eliminate duplicates Z: 8 7.017 1.796 0.445 0.493 0.857 0.429 CB 1.201 8 residues pruned to eliminate duplicates Z: 10 3.332 1.646 0.071 0.421 0.778 0.333 CB 0.879 9 residues pruned to eliminate duplicates Z: 6 9.025 1.640 1.119 0.635 1.000 0.600 CB 1.023 8 residues pruned to eliminate duplicates Z: 8 8.929 1.631 0.451 0.651 1.000 0.429 CB 1.239 7 residues pruned to eliminate duplicates Z: 8 5.347 1.630 0.767 0.627 0.714 0.143 CB 0.871 7 residues pruned to eliminate duplicates Z: 7 5.061 1.769 0.360 0.610 0.667 0.333 CB 1.160 7 residues pruned to eliminate duplicates Z: 14 5.737 1.636 0.400 0.376 0.692 0.154 CB 1.146 14 residues pruned to eliminate duplicates Z: 11 6.304 1.805 0.335 0.301 0.800 0.000 N 1.291 11 residues pruned to eliminate duplicates Z: 12 5.413 1.705 0.427 0.298 0.727 0.182 N 1.155 Z: 9 13.290 1.951 0.235 0.795 1.000 0.500 CA 1.506 11 residues pruned to eliminate duplicates Z: 10 17.020 1.907 0.501 0.835 1.000 0.556 CA 1.485 10 residues pruned to eliminate duplicates Z: 9 14.004 2.127 0.284 0.689 1.000 0.375 CA 1.524 9 residues pruned to eliminate duplicates Z: 11 12.795 1.991 0.557 0.551 0.800 0.200 N 1.552 11 residues pruned to eliminate duplicates Z: 12 15.248 1.861 0.628 0.625 0.909 0.364 CB 1.484 12 residues pruned to eliminate duplicates Z: 12 12.296 1.854 0.394 0.594 0.909 0.455 CA 1.442 12 residues pruned to eliminate duplicates Z: 9 15.101 2.086 0.654 0.683 0.750 0.250 N 1.744 9 residues pruned to eliminate duplicates Z: 8 13.636 2.019 1.078 0.532 0.857 0.143 CB 1.389 8 residues pruned to eliminate duplicates Z: 8 10.219 2.053 0.822 0.547 0.714 0.429 CB 1.381 8 residues pruned to eliminate duplicates Z: 7 14.079 2.171 0.916 0.621 0.833 0.333 CB 1.478 Z: 8 20.204 2.048 1.320 0.860 1.000 0.714 CB 1.182 15 residues pruned to eliminate duplicates Z: 9 14.682 1.945 1.090 0.818 1.000 0.750 CB 0.969 9 residues pruned to eliminate duplicates Z: 8 18.186 2.034 1.309 0.837 1.000 0.857 CB 1.095 8 residues pruned to eliminate duplicates Z: 8 7.432 2.079 0.491 0.647 0.571 0.143 N 1.382 8 residues pruned to eliminate duplicates Z: 9 12.931 2.002 0.615 0.902 1.000 0.625 CB 1.009 9 residues pruned to eliminate duplicates Z: 7 9.143 2.107 0.633 0.712 1.000 0.667 CB 0.895 7 residues pruned to eliminate duplicates Z: 14 10.349 1.764 0.697 0.680 0.923 0.538 CB 0.881 14 residues pruned to eliminate duplicates Z: 9 13.054 2.112 0.435 0.720 1.000 0.375 CB 1.248 9 residues pruned to eliminate duplicates Z: 10 14.305 2.038 0.721 0.843 1.000 0.556 CB 1.012 11 residues pruned to eliminate duplicates Z: 10 11.180 2.012 0.659 0.799 0.778 0.444 CB 1.105 10 residues pruned to eliminate duplicates Z: 8 4.718 1.389 0.183 0.666 1.000 0.429 CB 0.931 8 residues pruned to eliminate duplicates Z: 13 18.454 1.866 0.573 0.867 1.000 0.667 N 1.327 13 residues pruned to eliminate duplicates Z: 9 16.959 1.886 0.668 0.836 1.000 0.875 CB 1.426 9 residues pruned to eliminate duplicates Z: 15 14.723 1.829 0.693 0.511 0.929 0.571 N 1.354 15 residues pruned to eliminate duplicates Z: 10 21.447 2.076 0.685 0.837 1.000 0.778 N 1.528 10 residues pruned to eliminate duplicates Z: 11 13.117 1.958 0.822 0.668 0.700 0.400 CB 1.423 11 residues pruned to eliminate duplicates Z: 9 9.215 1.909 1.024 0.356 0.625 0.375 CA 1.575 9 residues pruned to eliminate duplicates Z: 8 13.502 1.953 0.987 0.618 0.857 0.429 CB 1.373 8 residues pruned to eliminate duplicates Z: 9 14.435 2.012 0.850 0.628 0.875 0.375 N 1.389 9 residues pruned to eliminate duplicates Z: 8 16.902 2.001 0.922 0.690 1.000 0.571 CA 1.395 8 residues pruned to eliminate duplicates Z: 8 12.047 2.020 0.973 0.651 0.714 0.429 N 1.389 8 residues pruned to eliminate duplicates Z: 7 7.785 1.976 0.122 0.533 1.000 0.833 N 1.388 7 residues pruned to eliminate duplicates Z: 8 12.862 2.221 0.608 0.643 0.857 0.000 N 1.389 7 residues pruned to eliminate duplicates Z: 19 33.461 2.167 0.768 0.851 0.944 0.667 CA 1.613 19 residues pruned to eliminate duplicates Z: 28 27.990 1.980 0.633 0.662 0.963 0.667 CB 1.489 20 residues pruned to eliminate duplicates Z: 10 21.476 2.230 0.621 0.850 0.889 0.889 CB 1.651 10 residues pruned to eliminate duplicates Z: 21 29.982 2.194 0.642 0.707 0.900 0.700 CB 1.713 26 residues pruned to eliminate duplicates Z: 19 21.404 2.121 0.429 0.802 0.889 0.722 CB 1.438 19 residues pruned to eliminate duplicates Z: 14 18.324 2.070 0.537 0.670 0.923 0.769 CA 1.479 14 residues pruned to eliminate duplicates Z: 9 10.353 1.994 0.718 0.580 0.875 0.500 CA 1.130 9 residues pruned to eliminate duplicates Z: 14 15.481 2.237 0.446 0.631 0.769 0.692 CA 1.526 14 residues pruned to eliminate duplicates Z: 15 26.304 2.164 0.732 0.822 1.000 0.786 CA 1.419 15 residues pruned to eliminate duplicates Z: 16 25.604 2.126 0.982 0.743 0.933 0.600 CB 1.353 16 residues pruned to eliminate duplicates Z: 12 29.471 2.350 1.067 0.718 0.909 0.545 CA 1.652 12 residues pruned to eliminate duplicates Z: 14 26.805 2.291 0.790 0.783 0.923 0.538 CB 1.530 14 residues pruned to eliminate duplicates Z: 19 21.081 2.060 0.782 0.494 0.889 0.500 CB 1.532 19 residues pruned to eliminate duplicates Z: 12 23.856 2.183 0.909 0.750 0.909 0.455 CA 1.518 12 residues pruned to eliminate duplicates Z: 14 27.608 2.171 1.015 0.756 0.923 0.538 CB 1.511 15 residues pruned to eliminate duplicates Z: 13 20.737 2.184 0.925 0.758 0.750 0.333 CA 1.509 13 residues pruned to eliminate duplicates Z: 11 12.149 2.133 0.148 0.508 1.000 0.300 CA 1.556 11 residues pruned to eliminate duplicates Z: 6 7.187 1.708 0.392 0.758 1.000 0.600 CB 1.075 16 residues pruned to eliminate duplicates Z: 6 8.099 1.978 0.348 0.511 1.000 0.400 CB 1.343 6 residues pruned to eliminate duplicates Z: 11 9.829 2.144 0.249 0.360 0.900 0.300 CB 1.499 11 residues pruned to eliminate duplicates Z: 13 11.604 1.662 0.630 0.763 0.917 0.500 CA 1.068 17 residues pruned to eliminate duplicates Z: 12 11.187 1.761 0.564 0.674 0.818 0.273 CA 1.275 12 residues pruned to eliminate duplicates Z: 12 14.857 1.656 0.813 0.742 0.909 0.364 CA 1.322 13 residues pruned to eliminate duplicates Z: 11 14.205 1.770 0.546 0.769 1.000 0.700 CB 1.294 11 residues pruned to eliminate duplicates Z: 13 11.851 1.870 0.279 0.464 1.000 0.333 CB 1.483 10 residues pruned to eliminate duplicates Z: 10 16.961 1.970 0.505 0.801 1.000 0.778 CA 1.465 10 residues pruned to eliminate duplicates Z: 16 10.298 1.838 0.166 0.597 0.867 0.400 N 1.305 16 residues pruned to eliminate duplicates Z: 12 8.663 1.796 0.349 0.527 0.909 0.364 CA 1.155 12 residues pruned to eliminate duplicates Z: 19 13.435 1.796 0.302 0.492 1.000 0.444 CB 1.364 16 residues pruned to eliminate duplicates Z: 8 3.787 1.477 0.420 0.329 0.857 0.571 CB 0.960 8 residues pruned to eliminate duplicates 190 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 8 D: 19 E: 9 F: 20 G: 9 H: 11 I: 8 J: 9 K: 13 L: 22 M: 11 N: 18 O: 20 CC for partial structure against native data = 14.00 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.472, Connect. = 0.639 for dens.mod. cycle 1 = 0.300, Contrast = 0.545, Connect. = 0.669 for dens.mod. cycle 2 = 0.300, Contrast = 0.585, Connect. = 0.703 for dens.mod. cycle 3 = 0.300, Contrast = 0.578, Connect. = 0.710 for dens.mod. cycle 4 = 0.300, Contrast = 0.574, Connect. = 0.715 for dens.mod. cycle 5 = 0.300, Contrast = 0.570, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.567, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.564, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.562, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.560, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3313 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 571 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 15.813 2.191 0.450 0.728 1.000 0.600 CA 1.813 B: 6 13.642 2.158 0.338 0.816 1.000 0.800 N 1.605 6 residues pruned to eliminate duplicates C: 19 30.045 2.096 0.751 0.843 1.000 0.722 CB 1.437 6 residues pruned to eliminate duplicates D: 18 27.403 2.077 0.604 0.867 1.000 0.765 CB 1.459 E: 13 18.348 2.152 0.556 0.784 0.917 0.583 CB 1.345 13 residues pruned to eliminate duplicates F: 11 10.564 2.100 0.103 0.336 1.000 0.500 CB 1.727 G: 18 29.775 2.117 0.619 0.859 1.000 0.765 CB 1.550 17 residues pruned to eliminate duplicates H: 17 21.763 2.079 0.777 0.784 0.875 0.500 CB 1.311 17 residues pruned to eliminate duplicates I: 8 3.623 1.567 0.171 0.745 0.714 0.429 CB 0.839 J: 9 14.364 2.173 0.670 0.678 0.750 0.500 CB 1.584 9 residues pruned to eliminate duplicates K: 9 9.707 1.801 0.502 0.733 0.750 0.500 CA 1.372 8 residues pruned to eliminate duplicates L: 18 18.100 2.006 0.505 0.747 0.882 0.588 CB 1.322 18 residues pruned to eliminate duplicates M: 14 21.151 2.167 0.595 0.820 0.846 0.615 CA 1.520 14 residues pruned to eliminate duplicates N: 19 31.494 2.179 0.683 0.868 0.889 0.444 CA 1.665 19 residues pruned to eliminate duplicates O: 17 24.478 2.098 0.723 0.833 1.000 0.875 CB 1.271 17 residues pruned to eliminate duplicates 6 1.360 1.533 0.269 0.707 1.000 0.600 CB 0.259 ? P: 17 13.295 1.873 0.411 0.725 0.750 0.500 CB 1.369 17 residues pruned to eliminate duplicates Q: 12 11.353 1.758 0.182 0.817 1.000 0.727 CB 1.251 R: 17 26.788 2.072 0.593 0.805 0.938 0.625 CB 1.659 17 residues pruned to eliminate duplicates S: 6 5.847 1.771 0.342 0.471 1.000 0.800 CB 1.134 6 residues pruned to eliminate duplicates T: 17 30.173 2.259 0.463 0.866 1.000 0.938 CA 1.671 17 residues pruned to eliminate duplicates U: 9 3.849 1.590 0.102 0.248 0.750 0.500 C 1.384 V: 7 8.125 1.825 0.074 0.686 1.000 0.500 CB 1.427 W: 19 29.360 2.146 0.693 0.832 0.889 0.667 CA 1.608 19 residues pruned to eliminate duplicates X: 12 16.482 2.090 0.544 0.763 0.727 0.545 CB 1.676 12 residues pruned to eliminate duplicates Y: 17 21.538 2.030 0.556 0.768 0.875 0.812 CB 1.536 17 residues pruned to eliminate duplicates Z: 9 3.772 2.140 -0.272 0.421 0.750 0.625 CB 1.239 9 residues pruned to eliminate duplicates Z: 10 16.294 1.944 0.721 0.780 1.000 0.778 N 1.268 10 residues pruned to eliminate duplicates Z: 19 29.925 2.187 0.903 0.847 0.833 0.611 CB 1.510 19 residues pruned to eliminate duplicates Z: 17 19.609 2.073 0.357 0.845 0.938 0.688 CB 1.382 17 residues pruned to eliminate duplicates Z: 16 21.112 1.977 0.635 0.738 0.933 0.733 CB 1.460 16 residues pruned to eliminate duplicates Z: 11 15.888 1.965 0.892 0.846 1.000 0.800 CB 1.004 Z: 9 5.901 2.144 0.479 0.368 0.750 0.250 CB 1.010 9 residues pruned to eliminate duplicates Z: 6 5.604 1.895 0.416 0.731 0.800 0.600 CB 0.949 Z: 10 12.781 2.158 0.458 0.794 0.778 0.667 N 1.345 11 residues pruned to eliminate duplicates Z: 8 12.775 2.213 0.714 0.814 0.714 0.429 CB 1.357 8 residues pruned to eliminate duplicates Z: 14 28.323 2.086 1.013 0.846 1.000 0.769 CB 1.390 14 residues pruned to eliminate duplicates Z: 6 7.930 2.243 -0.049 0.826 1.000 1.000 CB 1.254 6 residues pruned to eliminate duplicates Z: 11 5.957 1.863 0.107 0.327 0.900 0.400 CB 1.227 11 residues pruned to eliminate duplicates Z: 11 18.652 1.974 0.673 0.779 0.900 0.600 CB 1.551 Z: 6 3.705 1.690 0.268 0.628 0.800 0.800 CB 0.857 Z: 11 5.785 1.973 0.107 0.404 0.800 0.600 CB 1.158 11 residues pruned to eliminate duplicates Z: 9 9.314 1.802 0.740 0.855 1.000 0.750 CB 0.775 Z: 7 9.010 2.081 0.405 0.380 0.833 0.500 CA 1.716 7 residues pruned to eliminate duplicates Z: 7 7.591 1.699 0.456 0.824 0.667 0.667 CB 1.420 6 residues pruned to eliminate duplicates Z: 7 4.206 1.703 0.604 0.247 0.667 0.500 CB 1.263 Z: 10 12.788 1.745 0.462 0.779 1.000 0.667 CB 1.306 10 residues pruned to eliminate duplicates Z: 8 3.679 1.413 -0.028 0.495 1.000 0.714 C 1.018 6 residues pruned to eliminate duplicates Z: 7 3.401 1.394 0.547 0.377 1.000 0.333 N 0.735 Z: 16 17.823 2.125 0.376 0.846 0.867 0.600 CB 1.349 16 residues pruned to eliminate duplicates Z: 13 20.188 2.000 0.755 0.846 0.917 0.583 CB 1.346 13 residues pruned to eliminate duplicates Z: 6 3.964 1.393 0.458 0.493 0.800 0.400 C 1.098 Z: 10 3.174 1.534 -0.003 0.281 0.889 0.444 N 0.997 Z: 11 8.503 1.716 -0.115 0.844 0.900 0.800 N 1.464 11 residues pruned to eliminate duplicates Z: 11 6.218 2.049 -0.038 0.335 0.700 0.300 CB 1.707 11 residues pruned to eliminate duplicates Z: 8 4.944 1.732 0.679 0.833 1.000 0.571 CB 0.482 6 residues pruned to eliminate duplicates Z: 10 11.259 2.078 0.513 0.876 1.000 0.667 CB 0.867 9 residues pruned to eliminate duplicates Z: 7 3.454 1.781 0.222 0.484 0.833 0.500 CB 0.790 Z: 20 38.507 2.144 0.857 0.853 1.000 0.684 CB 1.639 20 residues pruned to eliminate duplicates Z: 12 19.326 1.970 0.453 0.823 1.000 0.727 N 1.539 12 residues pruned to eliminate duplicates Z: 11 5.153 1.382 0.603 0.343 0.900 0.500 N 0.969 Z: 6 3.227 1.327 0.865 0.439 0.600 0.400 CB 1.035 Z: 8 3.481 1.348 0.564 0.322 0.857 0.571 N 0.886 Z: 15 6.800 1.725 0.557 0.318 0.786 0.357 CB 1.053 15 residues pruned to eliminate duplicates Z: 9 9.783 1.804 0.138 0.857 1.000 0.750 CA 1.241 10 residues pruned to eliminate duplicates Z: 16 24.019 1.981 0.711 0.727 0.933 0.800 CB 1.597 16 residues pruned to eliminate duplicates 8 1.453 1.381 0.273 0.284 0.571 0.286 CB 0.697 ? Z: 7 2.584 1.580 0.189 0.270 0.500 0.333 CB 1.459 Z: 9 10.684 1.744 0.106 0.844 1.000 0.625 CB 1.458 10 residues pruned to eliminate duplicates Z: 6 7.652 1.640 0.486 0.679 1.000 0.600 CB 1.191 Z: 6 7.754 2.030 0.525 0.728 0.600 0.400 N 1.520 Z: 6 4.706 1.548 0.479 0.776 0.800 0.600 N 0.900 Z: 6 2.758 1.241 0.567 0.299 0.800 0.400 N 0.992 6 1.321 1.345 0.862 0.292 0.600 0.400 CB 0.496 ? Z: 6 3.731 1.421 0.259 0.461 0.800 0.600 O 1.213 Z: 7 4.907 1.727 0.965 0.240 0.500 0.333 CB 1.597 Z: 6 5.146 1.591 0.356 0.579 1.000 0.400 CB 0.989 Z: 11 8.682 1.781 -0.016 0.784 0.900 0.700 CB 1.356 11 residues pruned to eliminate duplicates Z: 9 12.837 1.927 0.889 0.821 0.750 0.375 N 1.258 9 residues pruned to eliminate duplicates Z: 7 2.626 1.660 -0.225 0.443 1.000 0.500 CB 0.883 Z: 6 5.950 1.821 1.296 0.804 1.000 0.600 CB 0.488 6 residues pruned to eliminate duplicates Z: 10 17.616 2.026 0.782 0.673 0.889 0.556 CA 1.561 10 residues pruned to eliminate duplicates 7 1.686 1.076 0.203 0.604 1.000 0.500 O 0.481 ? Z: 8 2.807 1.425 0.560 0.215 0.714 0.429 N 0.934 Z: 17 33.991 2.252 0.763 0.867 0.938 0.750 CB 1.670 17 residues pruned to eliminate duplicates Z: 8 4.228 1.435 0.633 0.410 0.857 0.429 N 0.875 Z: 10 9.372 1.645 0.329 0.809 0.889 0.667 CB 1.228 Z: 7 4.005 1.426 0.885 0.238 0.833 0.333 CA 0.989 6 1.152 1.179 0.119 0.415 0.800 0.600 CB 0.534 ? Z: 7 3.609 1.348 0.394 0.537 0.833 0.833 CB 0.908 Z: 12 7.462 2.017 0.116 0.304 0.909 0.545 CB 1.368 11 residues pruned to eliminate duplicates Z: 6 3.568 1.734 0.382 0.470 0.800 0.800 CB 0.859 Z: 9 4.863 1.382 0.799 0.649 0.875 0.625 CB 0.688 6 residues pruned to eliminate duplicates 6 1.167 1.442 0.022 0.294 0.400 0.400 C 1.116 ? Z: 6 3.859 1.323 0.994 0.374 0.800 0.400 CB 0.935 Z: 6 5.687 1.620 0.843 0.503 0.800 0.400 CB 1.062 Z: 8 3.090 1.487 1.097 0.377 0.429 0.286 CB 0.997 Z: 6 5.134 1.657 0.896 0.485 0.800 0.400 N 0.928 Z: 7 3.206 1.554 0.291 0.373 0.667 0.500 N 1.122 Z: 9 5.014 1.755 0.402 0.211 0.750 0.500 N 1.351 9 residues pruned to eliminate duplicates Z: 16 19.115 2.005 0.711 0.787 0.933 0.467 CB 1.198 16 residues pruned to eliminate duplicates Z: 6 4.288 1.351 0.610 0.516 0.800 0.600 N 1.084 Z: 10 11.966 1.783 0.214 0.836 1.000 0.222 CA 1.380 10 residues pruned to eliminate duplicates Z: 10 8.309 1.610 0.423 0.818 1.000 0.667 CB 0.917 10 residues pruned to eliminate duplicates Z: 9 8.857 2.008 0.449 0.799 0.875 0.625 CB 0.947 9 residues pruned to eliminate duplicates Z: 11 8.428 2.053 0.021 0.358 1.000 0.300 CB 1.483 17 residues pruned to eliminate duplicates Z: 6 5.492 1.593 0.932 0.294 0.800 0.600 CA 1.256 Z: 7 3.497 1.488 -0.015 0.557 0.833 0.500 CB 1.106 4 residues pruned to eliminate duplicates Z: 6 5.213 1.778 0.370 0.476 1.000 0.600 CB 0.981 6 residues pruned to eliminate duplicates Z: 7 3.982 1.477 0.114 0.479 0.833 0.500 N 1.210 Z: 6 10.341 1.826 0.983 0.458 1.000 0.600 N 1.333 7 1.198 1.222 0.555 0.408 0.500 0.500 CB 0.567 ? Z: 12 12.040 1.692 0.252 0.737 1.000 0.545 CA 1.384 10 residues pruned to eliminate duplicates Z: 10 4.832 1.565 0.249 0.346 0.778 0.444 CB 1.252 10 residues pruned to eliminate duplicates Z: 10 4.779 1.484 0.299 0.385 1.000 0.556 CA 0.934 Z: 8 5.638 1.660 0.425 0.734 0.714 0.429 CA 1.022 Z: 13 7.121 1.796 0.099 0.489 0.917 0.333 CB 1.149 12 residues pruned to eliminate duplicates Z: 7 2.917 1.111 0.161 0.593 1.000 0.667 CB 0.844 Z: 11 5.039 1.472 0.452 0.455 0.900 0.600 CB 0.868 Z: 6 3.186 1.318 0.383 0.653 1.000 0.800 CB 0.678 Z: 11 3.612 1.710 0.363 0.284 0.700 0.300 CB 0.894 11 residues pruned to eliminate duplicates Z: 13 13.152 2.025 0.719 0.316 0.917 0.500 N 1.459 13 residues pruned to eliminate duplicates Z: 7 3.788 1.451 0.166 0.289 1.000 0.500 CB 1.159 8 residues pruned to eliminate duplicates Z: 7 4.027 1.743 0.868 0.858 0.833 0.500 CB 0.446 7 residues pruned to eliminate duplicates Z: 8 10.662 1.681 0.476 0.804 1.000 0.571 CA 1.246 Z: 9 4.329 1.572 0.249 0.372 0.750 0.250 N 1.192 Z: 18 25.373 2.065 0.455 0.803 0.941 0.824 CB 1.670 18 residues pruned to eliminate duplicates Z: 8 10.374 1.784 0.303 0.643 1.000 0.714 CB 1.475 8 residues pruned to eliminate duplicates Z: 12 12.039 2.016 0.484 0.565 0.727 0.364 N 1.566 12 residues pruned to eliminate duplicates Z: 10 3.743 1.476 0.884 0.278 0.667 0.333 CB 0.866 Z: 9 7.828 1.722 0.365 0.738 0.750 0.500 N 1.268 9 residues pruned to eliminate duplicates Z: 7 2.198 1.581 0.266 0.246 0.667 0.667 N 0.901 Using tripeptides from previous cycle as seeds Z: 6 3.341 1.564 -0.078 0.450 1.000 0.600 CB 1.091 6 residues pruned to eliminate duplicates Z: 10 3.741 1.467 0.164 0.295 0.889 0.556 CB 1.034 6 residues pruned to eliminate duplicates Z: 7 11.646 1.893 0.541 0.752 0.833 0.333 O 1.563 7 residues pruned to eliminate duplicates Z: 7 7.341 1.803 0.653 0.722 0.833 0.500 CB 0.987 7 residues pruned to eliminate duplicates Z: 7 7.025 1.828 0.365 0.705 0.833 0.500 CB 1.144 7 residues pruned to eliminate duplicates Z: 9 9.820 1.754 0.511 0.463 1.000 0.250 CB 1.360 7 residues pruned to eliminate duplicates Z: 7 9.153 1.723 0.752 0.733 0.833 0.667 N 1.205 21 residues pruned to eliminate duplicates Z: 6 4.878 1.842 0.408 0.656 0.800 0.400 N 0.910 6 residues pruned to eliminate duplicates Z: 6 8.291 1.826 0.738 0.664 0.800 0.600 N 1.255 5 residues pruned to eliminate duplicates Z: 8 9.990 1.790 0.837 0.738 0.857 0.857 N 1.082 8 residues pruned to eliminate duplicates Z: 8 12.755 1.738 0.964 0.778 1.000 0.571 N 1.106 8 residues pruned to eliminate duplicates Z: 12 19.137 1.860 0.749 0.800 0.909 0.545 CB 1.500 12 residues pruned to eliminate duplicates Z: 19 27.549 2.075 0.851 0.743 0.944 0.556 CB 1.440 19 residues pruned to eliminate duplicates Z: 12 14.821 1.837 0.453 0.781 0.909 0.545 N 1.437 12 residues pruned to eliminate duplicates Z: 13 15.064 2.011 0.706 0.615 0.833 0.583 CB 1.364 13 residues pruned to eliminate duplicates Z: 10 13.614 2.158 1.125 0.505 0.778 0.556 CB 1.266 10 residues pruned to eliminate duplicates Z: 12 11.553 2.021 0.749 0.567 0.818 0.636 CB 1.129 12 residues pruned to eliminate duplicates Z: 10 12.062 2.109 0.951 0.604 0.778 0.667 CB 1.138 10 residues pruned to eliminate duplicates Z: 16 24.926 2.140 0.859 0.703 0.867 0.667 CB 1.552 16 residues pruned to eliminate duplicates Z: 17 28.061 2.151 0.607 0.818 0.938 0.625 CB 1.642 17 residues pruned to eliminate duplicates Z: 15 20.265 2.145 0.708 0.518 0.929 0.500 CB 1.564 15 residues pruned to eliminate duplicates Z: 15 18.799 2.145 0.590 0.563 0.929 0.429 CB 1.492 15 residues pruned to eliminate duplicates Z: 18 20.371 2.022 0.747 0.759 0.882 0.647 CB 1.260 18 residues pruned to eliminate duplicates Z: 12 15.108 2.303 0.438 0.606 0.818 0.545 N 1.520 12 residues pruned to eliminate duplicates Z: 17 34.855 2.176 0.831 0.864 0.938 0.750 CB 1.710 18 residues pruned to eliminate duplicates Z: 11 22.700 1.998 0.725 0.807 1.000 0.700 CB 1.594 11 residues pruned to eliminate duplicates Z: 15 20.966 2.163 0.787 0.575 0.857 0.571 CB 1.573 15 residues pruned to eliminate duplicates Z: 13 22.069 2.294 0.861 0.603 0.833 0.500 N 1.623 13 residues pruned to eliminate duplicates Z: 6 4.147 1.527 0.832 0.533 0.600 0.400 CB 1.070 Z: 6 4.693 1.528 1.042 0.623 0.600 0.200 N 0.999 5 residues pruned to eliminate duplicates Z: 6 5.809 1.792 0.192 0.464 1.000 0.600 CB 1.261 Z: 6 2.196 1.733 0.241 0.191 0.600 0.400 CB 1.101 Z: 8 5.919 1.692 0.217 0.451 0.857 0.429 CB 1.333 Z: 10 5.035 1.695 0.573 0.595 1.000 0.778 CB 0.575 Z: 7 5.112 2.031 0.229 0.513 0.833 0.667 CB 0.990 8 residues pruned to eliminate duplicates Z: 7 6.662 1.897 0.070 0.770 1.000 0.333 CB 1.056 7 residues pruned to eliminate duplicates Z: 9 7.795 1.907 0.558 0.631 0.875 0.375 CB 0.937 9 residues pruned to eliminate duplicates Z: 8 9.282 1.859 0.558 0.665 1.000 0.857 CB 1.040 8 residues pruned to eliminate duplicates Z: 15 7.075 1.595 0.727 0.444 0.857 0.214 CB 0.849 9 residues pruned to eliminate duplicates Z: 8 7.590 1.502 0.467 0.656 1.000 0.571 CA 1.126 Z: 7 5.894 1.773 0.369 0.602 0.667 0.500 N 1.349 8 residues pruned to eliminate duplicates Z: 7 7.727 1.880 0.678 0.626 0.667 0.167 CB 1.331 6 residues pruned to eliminate duplicates Z: 10 8.047 1.622 0.569 0.553 0.889 0.222 CB 1.126 8 residues pruned to eliminate duplicates Z: 9 5.379 1.686 0.622 0.634 0.750 0.375 CB 0.817 10 residues pruned to eliminate duplicates Z: 6 5.452 1.633 0.740 0.731 0.800 0.400 CA 0.872 6 residues pruned to eliminate duplicates Z: 10 7.327 1.623 0.750 0.637 0.889 0.333 CB 0.851 10 residues pruned to eliminate duplicates Z: 10 10.478 1.765 0.398 0.518 1.000 0.444 CB 1.390 11 residues pruned to eliminate duplicates Z: 12 12.454 1.799 0.171 0.790 1.000 0.818 CB 1.382 11 residues pruned to eliminate duplicates Z: 8 6.290 1.800 0.377 0.722 0.714 0.571 CB 1.099 8 residues pruned to eliminate duplicates Z: 11 10.775 1.833 0.155 0.745 0.900 0.500 N 1.436 11 residues pruned to eliminate duplicates Z: 10 10.561 1.775 0.591 0.709 0.778 0.556 CB 1.326 10 residues pruned to eliminate duplicates Z: 12 12.445 1.880 0.164 0.759 0.909 0.727 CB 1.498 12 residues pruned to eliminate duplicates Z: 14 12.122 1.651 0.382 0.643 0.923 0.462 CA 1.397 11 residues pruned to eliminate duplicates Z: 10 13.557 1.838 0.333 0.759 1.000 0.444 C 1.464 10 residues pruned to eliminate duplicates Z: 12 14.110 1.791 0.459 0.706 1.000 0.818 CA 1.350 14 residues pruned to eliminate duplicates Z: 6 8.679 2.125 0.659 0.843 1.000 0.800 CB 0.820 7 residues pruned to eliminate duplicates Z: 8 13.887 1.923 1.126 0.854 1.000 0.714 CB 0.948 8 residues pruned to eliminate duplicates Z: 10 11.313 1.756 1.050 0.827 0.889 0.667 CB 0.888 8 residues pruned to eliminate duplicates Z: 9 10.523 1.799 1.048 0.830 0.875 0.750 CB 0.868 10 residues pruned to eliminate duplicates Z: 9 13.828 1.830 1.054 0.857 0.875 0.750 CB 1.095 9 residues pruned to eliminate duplicates Z: 8 9.904 1.973 1.080 0.630 0.857 0.429 N 0.942 8 residues pruned to eliminate duplicates Z: 9 7.313 1.987 1.052 0.627 0.500 0.125 N 1.125 9 residues pruned to eliminate duplicates Z: 10 19.111 2.154 0.827 0.833 0.889 0.556 CB 1.367 11 residues pruned to eliminate duplicates Z: 10 9.239 1.853 0.630 0.763 0.667 0.333 CB 1.210 10 residues pruned to eliminate duplicates Z: 9 23.834 2.263 1.102 0.842 1.000 0.500 CB 1.320 10 residues pruned to eliminate duplicates Z: 11 13.962 1.993 0.864 0.752 0.900 0.400 CB 1.055 11 residues pruned to eliminate duplicates Z: 8 10.776 1.958 0.554 0.740 0.857 0.714 CB 1.259 10 residues pruned to eliminate duplicates Z: 8 16.781 2.054 0.680 0.807 0.857 0.714 N 1.641 8 residues pruned to eliminate duplicates Z: 11 16.431 1.971 0.434 0.742 0.900 0.500 N 1.644 11 residues pruned to eliminate duplicates Z: 9 11.550 1.979 0.327 0.674 0.875 0.250 N 1.514 9 residues pruned to eliminate duplicates Z: 13 16.997 1.850 0.584 0.674 1.000 0.583 N 1.425 12 residues pruned to eliminate duplicates Z: 11 13.209 1.977 0.686 0.790 0.700 0.600 N 1.388 11 residues pruned to eliminate duplicates Z: 10 15.077 2.146 0.668 0.707 0.778 0.556 CB 1.496 11 residues pruned to eliminate duplicates Z: 11 15.469 1.970 0.601 0.772 0.800 0.700 CB 1.524 11 residues pruned to eliminate duplicates Z: 14 5.010 1.651 0.586 0.187 0.615 0.308 CB 1.254 6 residues pruned to eliminate duplicates Z: 9 16.444 1.780 1.071 0.716 0.875 0.375 N 1.482 9 residues pruned to eliminate duplicates Z: 12 20.221 1.929 1.089 0.816 0.909 0.636 CB 1.265 12 residues pruned to eliminate duplicates Z: 22 27.231 2.123 0.543 0.704 0.952 0.571 CB 1.581 22 residues pruned to eliminate duplicates Z: 19 27.365 2.061 0.650 0.644 1.000 0.500 CB 1.657 19 residues pruned to eliminate duplicates Z: 9 7.793 2.113 0.282 0.548 0.750 0.625 N 1.295 9 residues pruned to eliminate duplicates Z: 17 22.536 2.076 0.516 0.719 0.875 0.562 CB 1.678 17 residues pruned to eliminate duplicates Z: 18 24.087 2.147 0.718 0.680 0.824 0.588 CA 1.629 18 residues pruned to eliminate duplicates Z: 6 14.585 2.288 0.482 0.682 1.000 0.800 N 1.627 6 residues pruned to eliminate duplicates Z: 17 40.589 2.373 0.815 0.838 1.000 0.625 CB 1.761 17 residues pruned to eliminate duplicates Z: 17 29.104 2.295 0.647 0.832 0.938 0.625 CB 1.541 17 residues pruned to eliminate duplicates Z: 20 33.411 2.212 0.696 0.772 1.000 0.684 CB 1.607 20 residues pruned to eliminate duplicates Z: 16 22.095 2.217 0.756 0.512 0.933 0.467 CA 1.552 16 residues pruned to eliminate duplicates Z: 17 25.751 2.192 1.013 0.642 0.875 0.375 CB 1.460 17 residues pruned to eliminate duplicates Z: 13 22.726 2.182 1.237 0.694 0.833 0.333 CB 1.351 13 residues pruned to eliminate duplicates Z: 12 23.986 2.280 0.518 0.794 1.000 0.636 CB 1.614 12 residues pruned to eliminate duplicates Z: 14 20.812 2.302 0.514 0.521 1.000 0.462 CB 1.622 14 residues pruned to eliminate duplicates Z: 11 25.946 2.473 0.834 0.684 0.900 0.500 CB 1.698 11 residues pruned to eliminate duplicates Z: 12 23.879 2.259 1.018 0.741 0.818 0.455 CB 1.555 12 residues pruned to eliminate duplicates Z: 14 23.842 2.070 0.749 0.808 0.923 0.538 CB 1.513 14 residues pruned to eliminate duplicates Z: 18 25.613 2.214 0.775 0.793 0.824 0.471 CB 1.485 18 residues pruned to eliminate duplicates Z: 12 23.063 2.268 0.706 0.763 1.000 0.727 CB 1.423 12 residues pruned to eliminate duplicates Z: 12 29.750 2.269 0.968 0.775 1.000 0.727 CB 1.576 12 residues pruned to eliminate duplicates Z: 13 7.618 1.844 0.092 0.410 1.000 0.250 CB 1.200 13 residues pruned to eliminate duplicates Z: 11 9.156 2.069 0.081 0.433 1.000 0.300 CA 1.388 13 residues pruned to eliminate duplicates Z: 9 6.294 1.824 0.295 0.454 1.000 0.125 CB 0.987 9 residues pruned to eliminate duplicates Z: 6 5.486 1.660 0.299 0.372 1.000 0.000 CA 1.305 5 residues pruned to eliminate duplicates Z: 7 8.084 1.911 0.082 0.660 0.833 0.333 CA 1.652 Z: 8 6.029 1.687 0.368 0.479 0.857 0.143 N 1.177 17 residues pruned to eliminate duplicates Z: 12 11.865 1.823 0.538 0.584 0.909 0.455 CA 1.295 24 residues pruned to eliminate duplicates Z: 11 9.827 1.848 0.232 0.775 0.900 0.600 CA 1.189 11 residues pruned to eliminate duplicates Z: 17 8.261 1.836 0.119 0.449 0.812 0.375 CB 1.303 12 residues pruned to eliminate duplicates Z: 11 10.462 1.863 0.184 0.712 1.000 0.400 CA 1.237 11 residues pruned to eliminate duplicates Z: 15 9.829 1.853 0.442 0.397 0.857 0.500 CB 1.278 13 residues pruned to eliminate duplicates Z: 12 5.840 1.518 0.502 0.457 0.909 0.455 CB 0.888 12 residues pruned to eliminate duplicates Z: 12 7.185 1.900 0.423 0.379 0.818 0.545 CB 1.114 12 residues pruned to eliminate duplicates Z: 16 11.404 1.857 0.637 0.315 0.867 0.400 CB 1.372 16 residues pruned to eliminate duplicates Z: 9 5.969 1.457 0.677 0.272 0.875 0.375 CB 1.278 8 residues pruned to eliminate duplicates Z: 6 9.255 1.904 0.879 0.833 1.000 0.600 CB 0.868 Z: 7 7.491 1.782 0.491 0.819 0.833 0.500 CB 1.047 6 residues pruned to eliminate duplicates Z: 7 7.783 1.802 0.299 0.747 1.000 0.500 CB 1.088 7 residues pruned to eliminate duplicates Z: 7 7.970 1.795 0.263 0.691 1.000 0.667 CB 1.205 7 residues pruned to eliminate duplicates Z: 6 10.016 1.911 0.259 0.758 1.000 0.600 CB 1.480 6 residues pruned to eliminate duplicates Z: 8 5.919 1.588 0.171 0.708 0.857 0.571 CA 1.162 8 residues pruned to eliminate duplicates Z: 11 4.954 1.541 0.279 0.479 0.900 0.400 CB 0.901 11 residues pruned to eliminate duplicates Z: 8 4.071 1.462 0.693 0.582 0.571 0.429 N 1.005 8 residues pruned to eliminate duplicates 187 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 9 D: 9 E: 18 F: 7 G: 6 H: 15 I: 9 J: 13 K: 9 L: 9 M: 10 N: 20 O: 12 P: 21 Q: 7 CC for partial structure against native data = 14.29 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.473, Connect. = 0.634 for dens.mod. cycle 1 = 0.300, Contrast = 0.543, Connect. = 0.664 for dens.mod. cycle 2 = 0.300, Contrast = 0.584, Connect. = 0.700 for dens.mod. cycle 3 = 0.300, Contrast = 0.579, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.574, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.570, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.566, Connect. = 0.721 for dens.mod. cycle 7 = 0.300, Contrast = 0.564, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.562, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.560, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3322 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 572 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 2.225 1.716 0.243 0.219 0.500 0.333 CB 1.185 B: 11 18.167 2.042 0.717 0.843 0.800 0.600 CB 1.526 C: 10 19.389 2.160 0.515 0.743 1.000 0.444 CB 1.589 9 residues pruned to eliminate duplicates D: 12 11.240 1.900 0.372 0.809 0.818 0.636 CB 1.214 E: 6 6.790 1.876 0.221 0.803 0.800 0.600 CB 1.271 5 residues pruned to eliminate duplicates F: 6 9.602 2.121 0.403 0.657 1.000 0.600 CB 1.248 G: 17 31.007 2.143 0.783 0.830 0.938 0.688 CB 1.627 12 residues pruned to eliminate duplicates H: 15 26.658 2.169 0.631 0.839 0.929 0.643 CB 1.621 15 residues pruned to eliminate duplicates I: 12 20.872 2.137 0.524 0.830 1.000 0.727 CA 1.452 7 residues pruned to eliminate duplicates J: 18 26.188 2.069 0.814 0.753 0.882 0.647 CB 1.531 18 residues pruned to eliminate duplicates K: 13 28.519 2.172 0.835 0.845 1.000 0.833 CA 1.536 12 residues pruned to eliminate duplicates L: 17 20.073 2.078 0.393 0.844 0.875 0.750 CA 1.475 17 residues pruned to eliminate duplicates M: 18 28.244 2.100 0.522 0.850 1.000 0.706 CB 1.588 17 residues pruned to eliminate duplicates N: 10 11.424 1.863 0.439 0.739 0.889 0.444 CB 1.290 O: 13 23.995 2.051 0.668 0.853 1.000 0.750 CB 1.497 13 residues pruned to eliminate duplicates P: 16 14.477 2.029 0.542 0.838 0.667 0.467 CB 1.339 16 residues pruned to eliminate duplicates Q: 7 4.971 2.219 0.207 0.474 0.667 0.333 CB 1.167 R: 9 5.418 1.615 0.398 0.598 0.750 0.375 CB 1.030 S: 8 11.032 2.029 0.050 0.834 1.000 0.857 CB 1.467 8 residues pruned to eliminate duplicates T: 18 27.364 2.157 0.513 0.863 0.882 0.647 CB 1.690 19 residues pruned to eliminate duplicates U: 17 21.617 2.062 0.409 0.843 0.875 0.750 CB 1.583 17 residues pruned to eliminate duplicates V: 10 17.611 2.115 0.664 0.800 0.889 0.444 CB 1.444 10 residues pruned to eliminate duplicates W: 7 8.832 1.976 0.779 0.598 0.667 0.667 N 1.402 X: 6 11.506 2.145 0.301 0.708 1.000 0.600 CB 1.526 6 residues pruned to eliminate duplicates Y: 10 12.900 1.988 0.122 0.895 1.000 0.778 CB 1.382 10 residues pruned to eliminate duplicates Z: 8 9.070 1.798 0.195 0.841 0.857 0.714 CA 1.389 Z: 12 24.243 2.163 0.690 0.864 1.000 0.727 CB 1.466 12 residues pruned to eliminate duplicates Z: 11 2.608 1.544 0.030 0.338 0.700 0.500 CB 0.883 Z: 11 16.903 1.918 0.720 0.863 1.000 0.700 CB 1.188 7 residues pruned to eliminate duplicates Z: 17 26.794 2.225 0.390 0.869 1.000 0.812 CA 1.582 17 residues pruned to eliminate duplicates Z: 6 2.115 1.647 0.426 0.602 0.600 0.400 CB 0.610 Z: 13 22.196 2.078 0.767 0.790 0.917 0.667 CB 1.477 13 residues pruned to eliminate duplicates 6 1.219 1.578 -0.052 0.358 0.600 0.400 CB 0.708 ? Z: 6 7.654 1.701 0.513 0.748 1.000 0.600 N 1.066 7 residues pruned to eliminate duplicates Z: 12 7.022 1.597 0.276 0.714 0.818 0.455 CB 1.046 10 residues pruned to eliminate duplicates Z: 8 3.486 1.543 0.620 0.443 0.857 0.286 CB 0.652 Z: 15 18.616 1.884 0.835 0.764 0.857 0.500 CB 1.327 14 residues pruned to eliminate duplicates Z: 7 8.981 1.991 0.317 0.670 1.000 0.667 CB 1.195 Z: 7 4.700 2.133 0.192 0.450 0.667 0.500 CB 1.191 Z: 6 9.781 1.976 0.770 0.724 0.800 0.600 N 1.277 6 residues pruned to eliminate duplicates Z: 9 4.630 1.656 0.109 0.429 0.875 0.750 CB 1.097 Z: 14 30.671 2.282 0.808 0.867 1.000 0.692 CB 1.509 16 residues pruned to eliminate duplicates Z: 18 27.458 2.156 0.606 0.827 0.882 0.765 CA 1.642 18 residues pruned to eliminate duplicates Z: 13 11.086 1.902 0.406 0.634 0.667 0.417 N 1.584 13 residues pruned to eliminate duplicates Z: 6 2.068 1.384 -0.090 0.443 0.800 0.600 CB 0.973 Z: 6 2.199 1.739 0.300 0.470 0.600 0.400 CB 0.747 Z: 11 11.919 1.717 0.238 0.804 1.000 0.700 CB 1.359 8 residues pruned to eliminate duplicates Z: 8 6.121 2.197 0.136 0.567 0.857 0.571 CB 1.014 3 residues pruned to eliminate duplicates Z: 10 8.351 2.202 -0.049 0.468 0.778 0.556 CB 1.765 22 residues pruned to eliminate duplicates Z: 8 4.559 1.672 0.395 0.347 1.000 0.286 CB 0.872 8 residues pruned to eliminate duplicates Z: 6 4.693 1.719 0.600 0.303 0.600 0.400 CA 1.583 Z: 7 2.956 1.479 0.292 0.619 0.833 0.500 N 0.677 Z: 6 5.434 1.550 0.846 0.824 0.800 0.800 N 0.802 Z: 9 4.093 1.567 0.781 0.420 0.875 0.500 CB 0.644 Z: 9 9.117 1.716 0.167 0.779 1.000 0.750 N 1.258 8 residues pruned to eliminate duplicates Z: 7 9.316 1.778 0.269 0.802 1.000 0.833 CB 1.295 Z: 6 3.898 1.180 0.898 0.570 1.000 0.400 CA 0.727 Z: 7 4.983 1.633 0.377 0.359 0.833 0.500 CA 1.262 7 residues pruned to eliminate duplicates Z: 16 26.743 2.057 0.696 0.875 0.933 0.800 CB 1.543 16 residues pruned to eliminate duplicates Z: 8 10.671 1.843 0.098 0.857 1.000 0.714 CB 1.469 8 residues pruned to eliminate duplicates Z: 6 7.254 2.023 0.784 0.605 0.600 0.400 CB 1.356 Z: 8 2.610 1.401 0.069 0.391 0.714 0.286 N 1.035 Z: 9 4.644 1.436 0.270 0.417 1.000 0.625 CB 0.982 Z: 7 7.007 2.120 -0.031 0.518 0.833 0.667 CA 1.641 7 residues pruned to eliminate duplicates Z: 6 3.869 1.225 0.666 0.710 0.800 0.600 CB 0.877 Z: 6 7.154 1.725 0.006 0.833 1.000 1.000 CB 1.382 6 residues pruned to eliminate duplicates Z: 10 10.978 1.855 0.976 0.777 0.778 0.556 CB 1.005 10 residues pruned to eliminate duplicates Z: 6 3.491 1.723 0.303 0.696 0.600 0.200 CB 0.969 6 residues pruned to eliminate duplicates Z: 11 2.830 1.406 0.105 0.215 0.800 0.400 CB 1.007 11 residues pruned to eliminate duplicates Z: 9 4.105 1.536 0.465 0.247 0.875 0.625 CB 0.986 Z: 9 15.355 1.697 1.302 0.754 0.875 0.375 N 1.267 8 residues pruned to eliminate duplicates Z: 12 15.830 2.178 0.104 0.759 1.000 0.545 CB 1.577 12 residues pruned to eliminate duplicates Z: 8 12.305 1.903 0.104 0.838 1.000 0.714 CA 1.654 8 residues pruned to eliminate duplicates Z: 6 11.722 1.934 0.637 0.881 1.000 0.800 CB 1.200 6 residues pruned to eliminate duplicates 6 0.707 1.387 -0.287 0.391 0.800 0.400 CB 0.449 ? Z: 10 3.567 1.528 0.576 0.371 1.000 0.444 CB 0.567 Z: 7 6.890 1.936 0.127 0.710 0.833 0.500 CB 1.278 6 residues pruned to eliminate duplicates Z: 8 2.768 1.345 0.940 0.251 0.571 0.429 C 0.934 Z: 8 5.461 1.603 0.560 0.532 0.857 0.429 CB 0.934 Z: 12 12.259 1.970 0.551 0.509 0.909 0.727 N 1.319 20 residues pruned to eliminate duplicates Z: 8 4.415 1.280 0.456 0.860 0.857 0.714 O 0.768 Z: 7 7.520 1.675 0.399 0.702 0.833 0.667 CB 1.308 6 residues pruned to eliminate duplicates 6 0.269 1.081 0.004 0.294 0.600 0.400 CB 0.232 ? Z: 8 5.945 1.531 0.089 0.592 1.000 0.714 N 1.234 Z: 16 5.300 1.718 0.323 0.268 0.733 0.533 CA 1.069 16 residues pruned to eliminate duplicates Z: 6 4.444 1.722 0.649 0.640 0.800 0.400 CB 0.768 6 residues pruned to eliminate duplicates Z: 18 24.733 2.088 0.683 0.828 0.882 0.824 CB 1.457 18 residues pruned to eliminate duplicates Z: 6 3.434 1.405 0.080 0.749 1.000 0.800 N 0.810 7 residues pruned to eliminate duplicates 6 1.529 1.553 -0.029 0.298 0.600 0.600 C 0.947 ? Z: 7 3.841 1.784 0.336 0.358 0.833 0.333 N 0.921 Z: 8 4.362 2.290 0.042 0.490 0.857 0.714 CB 0.815 8 residues pruned to eliminate duplicates Z: 8 10.439 1.869 0.823 0.864 0.857 0.714 CB 0.990 6 residues pruned to eliminate duplicates 6 1.375 1.119 -0.053 0.286 0.800 0.600 C 0.923 ? Z: 6 3.721 1.380 1.042 0.253 0.800 0.200 CB 0.981 Z: 6 2.624 1.363 0.723 0.456 0.600 0.400 CB 0.871 Z: 8 3.345 1.613 0.570 0.339 0.714 0.429 CB 0.833 Z: 6 5.650 1.793 0.278 0.719 0.800 0.800 CB 1.131 7 1.429 1.158 0.610 0.268 0.500 0.500 CB 0.815 ? Z: 6 5.184 1.489 0.391 0.742 1.000 0.600 CA 0.901 Z: 8 6.931 1.623 0.454 0.666 0.714 0.714 CA 1.333 Z: 6 2.216 1.475 0.931 0.188 0.600 0.200 N 0.844 Z: 6 2.345 1.506 0.289 0.335 0.600 0.400 CB 1.079 Z: 6 2.322 1.201 0.440 0.479 0.800 0.400 CB 0.767 Z: 6 5.305 1.750 0.837 0.555 0.600 0.600 CB 1.166 Z: 9 3.299 1.134 0.708 0.638 0.625 0.375 C 0.846 Z: 6 10.548 1.812 0.465 0.843 1.000 0.800 CB 1.323 6 residues pruned to eliminate duplicates Z: 9 7.234 1.740 0.353 0.461 0.750 0.500 CB 1.507 Z: 10 3.935 1.700 0.290 0.250 0.667 0.222 CB 1.198 Z: 6 2.324 1.884 0.495 0.296 0.800 0.200 CB 0.580 Z: 7 6.673 1.672 0.452 0.789 0.833 0.500 CA 1.044 7 residues pruned to eliminate duplicates Z: 18 27.927 2.089 0.709 0.840 0.882 0.706 CB 1.604 18 residues pruned to eliminate duplicates Z: 6 2.981 1.466 -0.015 0.575 0.800 0.600 CB 1.074 5 residues pruned to eliminate duplicates Z: 6 6.164 1.122 1.018 0.800 1.000 0.800 O 0.937 Z: 7 4.835 2.083 0.063 0.241 0.833 0.667 CB 1.445 Z: 7 2.625 1.984 -0.049 0.438 0.667 0.333 CB 0.908 7 residues pruned to eliminate duplicates Z: 7 5.537 1.309 0.461 0.735 1.000 0.667 O 0.957 Z: 6 4.108 1.517 0.334 0.482 1.000 0.600 N 0.925 Z: 9 3.163 1.626 0.273 0.312 0.750 0.500 CB 0.887 10 residues pruned to eliminate duplicates Z: 6 2.355 1.650 -0.002 0.100 0.800 0.400 CA 1.333 Z: 11 8.533 1.841 0.708 0.521 0.600 0.500 N 1.401 11 residues pruned to eliminate duplicates 8 1.107 1.675 0.132 0.071 0.429 0.143 CB 0.902 ? Z: 6 5.617 1.339 0.869 0.597 1.000 0.600 C 0.916 Z: 10 3.373 1.295 0.494 0.214 0.889 0.556 CA 0.915 7 1.806 1.719 0.386 0.219 0.833 0.333 CB 0.516 ? Z: 8 7.909 1.688 0.856 0.675 0.714 0.429 O 1.137 Z: 18 6.927 1.756 0.419 0.341 0.765 0.412 CB 1.049 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 7.456 1.618 0.512 0.525 0.875 0.625 CA 1.201 9 residues pruned to eliminate duplicates Z: 7 10.723 2.202 0.481 0.616 0.667 0.333 CB 1.805 5 residues pruned to eliminate duplicates Z: 7 10.734 1.804 0.530 0.680 1.000 0.500 N 1.346 7 residues pruned to eliminate duplicates Z: 9 8.154 1.946 0.517 0.457 0.750 0.500 CB 1.361 9 residues pruned to eliminate duplicates Z: 11 7.643 1.937 0.584 0.418 0.900 0.500 CB 0.953 11 residues pruned to eliminate duplicates Z: 7 8.318 2.130 0.469 0.559 0.833 0.500 CB 1.230 7 residues pruned to eliminate duplicates Z: 8 5.043 1.796 0.444 0.371 0.571 0.286 CB 1.477 8 residues pruned to eliminate duplicates Z: 9 11.685 2.116 0.616 0.437 1.000 0.375 CB 1.290 9 residues pruned to eliminate duplicates Z: 6 6.601 1.758 0.832 0.659 0.800 0.400 CB 0.988 7 residues pruned to eliminate duplicates Z: 7 6.529 1.692 0.839 0.615 0.667 0.500 N 1.153 7 residues pruned to eliminate duplicates Z: 9 9.858 1.605 0.883 0.723 0.875 0.375 CA 1.077 7 residues pruned to eliminate duplicates Z: 9 11.066 1.600 1.042 0.767 0.875 0.750 N 1.080 9 residues pruned to eliminate duplicates Z: 10 12.035 1.610 1.032 0.688 0.778 0.556 CB 1.327 9 residues pruned to eliminate duplicates Z: 9 11.914 1.672 0.873 0.694 0.875 0.500 N 1.288 9 residues pruned to eliminate duplicates Z: 12 15.919 2.029 0.484 0.679 0.909 0.545 CB 1.487 12 residues pruned to eliminate duplicates Z: 16 15.492 1.951 0.719 0.554 0.800 0.400 CB 1.415 16 residues pruned to eliminate duplicates Z: 10 14.267 2.071 0.520 0.662 1.000 0.778 CB 1.300 10 residues pruned to eliminate duplicates Z: 11 16.519 2.067 0.562 0.680 0.900 0.600 CB 1.523 11 residues pruned to eliminate duplicates Z: 9 8.864 2.142 0.689 0.440 0.750 0.375 CB 1.228 9 residues pruned to eliminate duplicates Z: 8 20.099 2.221 0.732 0.642 1.000 0.857 CB 1.730 8 residues pruned to eliminate duplicates Z: 12 11.281 1.929 0.494 0.769 0.909 0.727 CB 1.023 12 residues pruned to eliminate duplicates Z: 17 27.785 2.137 0.532 0.827 1.000 0.688 CB 1.599 17 residues pruned to eliminate duplicates Z: 17 23.670 2.136 0.529 0.803 0.875 0.688 CB 1.589 17 residues pruned to eliminate duplicates Z: 15 18.893 2.108 0.677 0.529 0.857 0.500 CB 1.620 15 residues pruned to eliminate duplicates Z: 13 17.937 2.230 0.719 0.601 0.750 0.500 N 1.637 13 residues pruned to eliminate duplicates Z: 14 16.696 2.163 0.498 0.521 0.846 0.462 CB 1.654 14 residues pruned to eliminate duplicates Z: 14 18.910 2.180 0.663 0.568 0.846 0.538 CB 1.602 14 residues pruned to eliminate duplicates Z: 14 17.185 2.131 0.734 0.583 0.846 0.462 N 1.407 14 residues pruned to eliminate duplicates Z: 13 21.923 2.234 0.805 0.631 0.833 0.583 N 1.666 13 residues pruned to eliminate duplicates Z: 15 15.815 2.088 0.609 0.562 0.857 0.571 CB 1.381 15 residues pruned to eliminate duplicates Z: 6 2.924 1.546 0.307 0.547 0.600 0.600 N 1.030 5 residues pruned to eliminate duplicates Z: 6 4.543 1.544 0.526 0.778 0.600 0.400 CA 1.124 6 residues pruned to eliminate duplicates 7 1.699 1.499 0.547 0.434 0.500 0.500 N 0.640 ? Z: 7 3.574 1.749 0.103 0.203 1.000 0.167 CB 1.075 Z: 7 8.451 1.517 0.447 0.682 1.000 0.500 O 1.329 7 residues pruned to eliminate duplicates Z: 7 9.498 2.047 0.246 0.627 1.000 0.833 CB 1.349 Z: 8 7.821 1.832 0.376 0.533 1.000 0.571 CB 1.135 13 residues pruned to eliminate duplicates Z: 6 3.355 1.851 -0.207 0.680 1.000 0.600 CB 0.867 6 residues pruned to eliminate duplicates Z: 9 6.415 1.760 0.587 0.464 0.875 0.375 CB 0.963 9 residues pruned to eliminate duplicates Z: 9 5.623 1.882 0.046 0.571 0.750 0.500 CB 1.258 9 residues pruned to eliminate duplicates Z: 6 2.279 1.591 0.321 0.372 0.600 0.000 CB 0.927 Z: 8 5.757 1.628 0.532 0.657 0.857 0.429 CB 0.880 Z: 10 6.220 1.525 0.686 0.675 0.667 0.556 CB 1.029 8 residues pruned to eliminate duplicates Z: 6 5.042 1.831 0.685 0.368 1.000 0.000 CB 0.842 6 residues pruned to eliminate duplicates Z: 6 3.317 1.596 0.666 0.586 0.600 0.000 CB 0.856 6 residues pruned to eliminate duplicates Z: 12 6.375 1.579 0.664 0.467 0.727 0.182 CB 1.039 9 residues pruned to eliminate duplicates Z: 7 2.797 1.536 0.282 0.499 0.667 0.667 CB 0.871 7 residues pruned to eliminate duplicates Z: 9 7.878 1.985 0.064 0.427 0.875 0.500 N 1.627 9 residues pruned to eliminate duplicates Z: 15 9.581 1.770 0.362 0.536 0.786 0.500 CA 1.305 15 residues pruned to eliminate duplicates Z: 12 14.661 1.966 0.311 0.742 0.909 0.455 CA 1.519 12 residues pruned to eliminate duplicates Z: 9 18.305 1.997 0.517 0.858 1.000 0.750 CA 1.573 12 residues pruned to eliminate duplicates Z: 9 17.746 1.994 0.411 0.882 1.000 0.875 CB 1.613 9 residues pruned to eliminate duplicates Z: 7 14.355 1.936 0.542 0.852 1.000 0.500 CA 1.452 7 residues pruned to eliminate duplicates Z: 7 6.847 1.776 0.545 0.570 1.000 0.667 CA 0.952 7 residues pruned to eliminate duplicates Z: 7 9.141 2.020 0.868 0.587 0.833 0.500 CB 1.093 7 residues pruned to eliminate duplicates Z: 9 15.504 1.891 1.234 0.779 0.875 0.625 N 1.159 9 residues pruned to eliminate duplicates Z: 10 6.819 1.819 0.618 0.507 0.889 0.667 CB 0.863 10 residues pruned to eliminate duplicates Z: 8 12.207 2.141 1.228 0.525 0.857 0.571 CB 1.101 8 residues pruned to eliminate duplicates Z: 10 12.569 1.860 0.781 0.704 0.889 0.444 N 1.182 11 residues pruned to eliminate duplicates Z: 10 18.531 1.917 1.335 0.861 1.000 0.556 CB 1.014 9 residues pruned to eliminate duplicates Z: 9 9.150 1.851 1.063 0.828 1.000 0.625 CB 0.638 9 residues pruned to eliminate duplicates Z: 6 2.905 2.028 0.174 0.319 1.000 0.400 CB 0.666 Z: 11 10.727 1.949 0.551 0.853 1.000 0.500 CB 0.829 14 residues pruned to eliminate duplicates Z: 9 14.613 1.999 0.476 0.821 1.000 0.625 CB 1.326 11 residues pruned to eliminate duplicates Z: 9 9.885 1.739 0.887 0.612 0.875 0.500 CB 1.094 9 residues pruned to eliminate duplicates Z: 9 16.309 1.970 1.037 0.742 0.875 0.375 CB 1.323 9 residues pruned to eliminate duplicates Z: 8 17.727 1.900 1.310 0.740 1.000 0.429 CB 1.231 8 residues pruned to eliminate duplicates Z: 8 14.434 1.894 1.158 0.767 1.000 0.571 CB 1.053 8 residues pruned to eliminate duplicates Z: 9 12.310 1.854 0.509 0.847 0.875 0.750 CB 1.320 9 residues pruned to eliminate duplicates Z: 10 18.001 2.107 0.596 0.800 0.889 0.444 CB 1.544 10 residues pruned to eliminate duplicates Z: 12 9.831 1.724 0.528 0.701 0.818 0.545 N 1.145 12 residues pruned to eliminate duplicates Z: 7 8.365 1.922 1.223 0.449 0.833 0.500 CB 1.011 7 residues pruned to eliminate duplicates Z: 11 6.214 1.811 0.570 0.295 0.800 0.400 N 1.086 11 residues pruned to eliminate duplicates Z: 8 10.738 1.961 0.621 0.417 0.857 0.286 N 1.624 8 residues pruned to eliminate duplicates Z: 10 6.579 1.863 0.739 0.336 0.667 0.333 N 1.214 10 residues pruned to eliminate duplicates Z: 9 3.613 1.524 0.171 0.219 0.875 0.375 O 1.137 9 residues pruned to eliminate duplicates Z: 16 18.003 2.171 0.320 0.675 0.800 0.533 N 1.725 14 residues pruned to eliminate duplicates Z: 18 30.492 2.176 0.499 0.881 1.000 0.647 CA 1.641 19 residues pruned to eliminate duplicates Z: 17 34.554 2.231 0.666 0.890 1.000 0.812 CA 1.673 18 residues pruned to eliminate duplicates Z: 19 25.739 2.088 0.389 0.880 1.000 0.778 CA 1.516 17 residues pruned to eliminate duplicates Z: 20 25.433 2.033 0.778 0.816 0.842 0.526 CB 1.456 20 residues pruned to eliminate duplicates Z: 19 24.292 2.134 0.533 0.807 0.944 0.722 CB 1.418 19 residues pruned to eliminate duplicates Z: 19 32.729 2.233 0.651 0.829 0.944 0.667 CB 1.668 19 residues pruned to eliminate duplicates Z: 13 19.745 2.129 0.357 0.829 1.000 0.833 CA 1.485 13 residues pruned to eliminate duplicates Z: 16 19.999 2.274 0.611 0.690 0.667 0.533 N 1.776 16 residues pruned to eliminate duplicates Z: 11 18.712 2.334 0.350 0.686 0.900 0.600 CA 1.759 11 residues pruned to eliminate duplicates Z: 12 17.440 2.249 0.501 0.683 0.818 0.545 CB 1.608 12 residues pruned to eliminate duplicates Z: 11 20.627 2.328 0.576 0.719 0.900 0.600 CA 1.620 11 residues pruned to eliminate duplicates Z: 11 22.453 2.379 0.623 0.727 0.900 0.800 CA 1.666 11 residues pruned to eliminate duplicates Z: 16 20.285 2.296 0.516 0.628 0.800 0.533 N 1.668 16 residues pruned to eliminate duplicates Z: 10 7.648 2.062 0.864 0.495 0.667 0.333 CB 0.999 10 residues pruned to eliminate duplicates Z: 11 23.182 2.377 0.623 0.720 0.900 0.500 CA 1.731 11 residues pruned to eliminate duplicates Z: 13 19.857 2.232 0.587 0.650 0.833 0.500 CB 1.690 13 residues pruned to eliminate duplicates Z: 13 20.854 2.116 0.714 0.731 0.833 0.500 CB 1.618 13 residues pruned to eliminate duplicates Z: 13 5.942 1.934 -0.039 0.411 0.750 0.333 CB 1.351 13 residues pruned to eliminate duplicates Z: 11 9.918 2.111 0.108 0.456 1.000 0.200 CB 1.403 19 residues pruned to eliminate duplicates Z: 6 4.499 2.028 0.197 0.402 0.600 0.400 CA 1.530 6 residues pruned to eliminate duplicates Z: 10 8.652 2.129 -0.022 0.519 1.000 0.556 CB 1.360 14 residues pruned to eliminate duplicates Z: 6 2.196 1.499 0.371 0.340 0.600 0.400 CA 0.948 5 residues pruned to eliminate duplicates Z: 12 11.218 1.760 0.485 0.695 0.818 0.636 N 1.324 10 residues pruned to eliminate duplicates Z: 11 14.305 1.946 0.269 0.709 1.000 0.500 CB 1.515 12 residues pruned to eliminate duplicates Z: 10 12.129 1.777 0.260 0.822 1.000 0.889 N 1.365 13 residues pruned to eliminate duplicates Z: 10 10.189 1.641 0.740 0.702 0.889 0.667 N 1.113 11 residues pruned to eliminate duplicates Z: 9 12.024 1.850 0.481 0.772 1.000 0.750 CA 1.220 8 residues pruned to eliminate duplicates Z: 12 11.920 1.814 0.393 0.653 1.000 0.636 CA 1.234 12 residues pruned to eliminate duplicates Z: 6 5.888 2.089 0.357 0.368 0.800 0.600 CA 1.338 6 residues pruned to eliminate duplicates Z: 19 12.528 1.891 0.539 0.269 1.000 0.444 CB 1.320 10 residues pruned to eliminate duplicates Z: 9 5.641 1.629 0.788 0.215 0.875 0.375 CA 1.093 9 residues pruned to eliminate duplicates Z: 21 12.356 1.812 0.650 0.310 0.900 0.450 CA 1.268 20 residues pruned to eliminate duplicates Z: 7 4.541 1.605 0.534 0.277 0.833 0.333 CB 1.163 7 residues pruned to eliminate duplicates Z: 6 2.332 1.473 0.596 0.134 0.800 0.200 CB 0.875 6 residues pruned to eliminate duplicates Z: 12 5.816 1.644 0.672 0.201 0.818 0.364 CB 1.112 12 residues pruned to eliminate duplicates Z: 8 5.671 1.769 -0.125 0.563 1.000 0.714 CB 1.303 8 residues pruned to eliminate duplicates Z: 8 5.650 1.826 -0.197 0.590 1.000 0.429 CB 1.335 9 residues pruned to eliminate duplicates Z: 7 8.750 1.599 0.547 0.847 1.000 0.500 CB 1.072 7 residues pruned to eliminate duplicates Z: 7 7.220 1.737 0.332 0.857 0.833 0.833 CB 1.127 7 residues pruned to eliminate duplicates Z: 7 8.017 1.800 0.397 0.826 0.833 0.667 CB 1.179 7 residues pruned to eliminate duplicates 192 residues left after pruning, divided into chains as follows: A: 18 B: 13 C: 10 D: 14 E: 10 F: 7 G: 7 H: 13 I: 9 J: 11 K: 9 L: 19 M: 11 N: 21 O: 6 P: 14 CC for partial structure against native data = 15.57 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.476, Connect. = 0.639 for dens.mod. cycle 1 = 0.300, Contrast = 0.547, Connect. = 0.670 for dens.mod. cycle 2 = 0.300, Contrast = 0.589, Connect. = 0.705 for dens.mod. cycle 3 = 0.300, Contrast = 0.582, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.576, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.572, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.568, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.565, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.564, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.561, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3307 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 558 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 15.533 2.138 0.208 0.883 1.000 1.000 CA 1.375 B: 10 11.864 1.989 0.545 0.792 0.889 0.667 CA 1.120 10 residues pruned to eliminate duplicates C: 17 23.831 2.231 0.444 0.823 0.875 0.625 CB 1.598 D: 10 19.726 2.110 0.856 0.776 0.778 0.667 N 1.691 10 residues pruned to eliminate duplicates E: 10 6.919 2.221 0.070 0.437 0.778 0.556 CB 1.332 F: 13 11.939 1.871 0.553 0.614 0.833 0.417 CB 1.278 G: 12 17.723 2.014 0.697 0.785 0.818 0.455 CB 1.487 12 residues pruned to eliminate duplicates H: 8 3.806 2.252 -0.032 0.399 0.857 0.571 CB 0.856 8 residues pruned to eliminate duplicates I: 11 22.317 2.069 0.540 0.854 1.000 0.700 N 1.635 11 residues pruned to eliminate duplicates J: 18 31.345 2.195 0.720 0.882 1.000 0.706 CB 1.457 11 residues pruned to eliminate duplicates K: 19 19.667 2.030 0.413 0.808 0.833 0.778 CA 1.482 19 residues pruned to eliminate duplicates L: 19 21.255 2.020 0.525 0.807 0.889 0.667 CB 1.400 18 residues pruned to eliminate duplicates M: 19 19.631 2.033 0.258 0.840 0.944 0.778 CA 1.430 19 residues pruned to eliminate duplicates N: 13 24.090 2.117 0.537 0.868 1.000 0.833 CB 1.562 13 residues pruned to eliminate duplicates O: 18 30.507 2.124 0.663 0.864 1.000 0.647 CB 1.536 18 residues pruned to eliminate duplicates P: 7 5.206 1.592 -0.058 0.785 0.833 0.500 O 1.323 Q: 10 9.518 1.742 0.298 0.820 1.000 0.889 CA 1.064 7 residues pruned to eliminate duplicates R: 11 15.983 2.008 0.914 0.794 0.800 0.600 N 1.270 S: 8 3.382 1.634 0.307 0.689 0.857 0.714 CB 0.587 T: 18 24.090 2.129 0.449 0.859 0.941 0.706 CB 1.481 18 residues pruned to eliminate duplicates U: 6 4.018 1.445 0.737 0.594 1.000 0.600 CB 0.654 V: 11 11.413 1.852 0.386 0.868 1.000 0.800 CB 1.027 11 residues pruned to eliminate duplicates W: 11 9.563 1.885 0.196 0.778 0.900 0.500 CB 1.166 X: 12 21.244 1.996 0.483 0.834 1.000 0.545 CB 1.622 13 residues pruned to eliminate duplicates Y: 12 14.885 1.986 0.525 0.784 0.909 0.636 CB 1.270 12 residues pruned to eliminate duplicates Z: 8 9.107 1.846 0.186 0.686 1.000 0.714 CB 1.326 8 residues pruned to eliminate duplicates Z: 12 9.578 1.834 0.277 0.716 0.909 0.636 CA 1.115 Z: 8 9.221 2.053 0.534 0.743 0.714 0.714 CB 1.247 8 residues pruned to eliminate duplicates Z: 6 4.708 1.953 0.251 0.590 0.800 0.600 CB 0.988 Z: 19 29.752 2.090 0.567 0.874 1.000 0.889 CB 1.559 19 residues pruned to eliminate duplicates Z: 10 19.965 2.230 0.357 0.842 1.000 0.889 CB 1.638 10 residues pruned to eliminate duplicates Z: 6 4.500 1.702 0.424 0.481 0.600 0.600 CA 1.411 Z: 8 7.083 1.749 0.568 0.771 0.857 0.714 CA 0.896 7 residues pruned to eliminate duplicates Z: 6 10.132 2.183 0.313 0.723 1.000 0.600 CA 1.292 6 residues pruned to eliminate duplicates Z: 18 32.648 2.198 0.621 0.873 0.941 0.882 CA 1.720 18 residues pruned to eliminate duplicates Z: 16 21.782 2.196 0.511 0.867 0.933 0.733 CB 1.329 16 residues pruned to eliminate duplicates Z: 16 12.892 2.014 0.745 0.787 0.533 0.333 CB 1.379 16 residues pruned to eliminate duplicates Z: 19 31.958 2.139 0.704 0.857 0.944 0.611 CA 1.613 19 residues pruned to eliminate duplicates Z: 9 8.527 2.071 0.230 0.598 0.625 0.500 CB 1.725 9 residues pruned to eliminate duplicates Z: 17 13.533 2.098 0.410 0.797 0.750 0.750 CB 1.175 17 residues pruned to eliminate duplicates Z: 19 26.040 2.100 0.685 0.868 0.833 0.500 CB 1.521 19 residues pruned to eliminate duplicates Z: 6 8.755 1.885 0.269 0.806 1.000 0.600 CB 1.253 6 residues pruned to eliminate duplicates Z: 6 5.272 1.426 0.693 0.767 1.000 1.000 CA 0.771 Z: 18 38.065 2.118 0.889 0.852 1.000 0.529 CB 1.707 18 residues pruned to eliminate duplicates Z: 7 5.798 2.011 0.503 0.392 0.667 0.500 CB 1.318 Z: 6 4.865 1.978 0.648 0.624 0.600 0.400 CB 0.989 Z: 8 4.941 1.889 0.261 0.644 0.857 0.571 CB 0.800 6 residues pruned to eliminate duplicates Z: 17 21.607 1.995 0.580 0.745 0.875 0.625 CB 1.573 17 residues pruned to eliminate duplicates Z: 19 27.854 2.102 0.567 0.814 0.944 0.556 CA 1.605 18 residues pruned to eliminate duplicates Z: 9 11.105 1.892 0.904 0.769 0.750 0.375 CB 1.145 9 residues pruned to eliminate duplicates Z: 10 9.914 2.082 -0.086 0.872 1.000 0.889 CB 1.266 10 residues pruned to eliminate duplicates Z: 8 3.680 1.587 0.632 0.349 0.571 0.571 CB 1.107 8 residues pruned to eliminate duplicates Z: 9 9.685 2.112 0.415 0.437 0.875 0.375 CB 1.397 9 residues pruned to eliminate duplicates Z: 11 9.415 1.872 0.594 0.801 0.800 0.800 CB 0.959 11 residues pruned to eliminate duplicates Z: 8 6.378 1.714 0.326 0.533 0.857 0.714 CB 1.199 Z: 6 2.030 1.461 0.048 0.409 0.800 0.400 CB 0.816 Z: 19 30.958 2.045 0.824 0.838 1.000 0.611 CB 1.462 19 residues pruned to eliminate duplicates Z: 18 26.035 2.170 0.743 0.890 0.824 0.647 CB 1.459 18 residues pruned to eliminate duplicates Z: 12 19.737 1.997 0.839 0.872 1.000 0.727 CB 1.181 11 residues pruned to eliminate duplicates Z: 8 6.077 1.746 0.464 0.270 0.857 0.571 CB 1.361 Z: 13 17.802 1.892 0.678 0.815 0.917 0.583 N 1.343 13 residues pruned to eliminate duplicates Z: 18 27.165 2.140 0.471 0.895 0.941 0.882 CA 1.595 18 residues pruned to eliminate duplicates Z: 14 9.557 1.951 0.408 0.393 0.846 0.385 CA 1.277 11 residues pruned to eliminate duplicates Z: 15 10.294 1.943 0.259 0.495 0.786 0.571 CA 1.438 15 residues pruned to eliminate duplicates 6 1.961 1.701 0.411 0.853 0.800 0.800 CB 0.338 ? Z: 7 2.940 1.312 0.250 0.371 1.000 0.667 N 0.840 Z: 9 4.034 1.301 0.164 0.492 1.000 0.375 CA 0.949 Z: 7 2.902 1.754 0.192 0.083 1.000 0.500 CB 0.971 Z: 7 7.062 2.324 0.020 0.451 0.833 0.500 CB 1.536 7 residues pruned to eliminate duplicates Z: 10 3.539 1.716 0.090 0.492 0.889 0.556 CB 0.715 9 1.364 1.504 0.927 0.185 0.500 0.375 CB 0.486 ? Z: 17 32.069 2.223 0.671 0.894 0.938 0.750 CB 1.651 17 residues pruned to eliminate duplicates Z: 16 16.865 2.115 0.321 0.684 0.933 0.667 CB 1.410 16 residues pruned to eliminate duplicates Z: 6 4.701 1.586 0.275 0.433 0.800 0.600 CA 1.393 Z: 17 7.349 1.856 0.148 0.465 0.688 0.438 CB 1.301 17 residues pruned to eliminate duplicates Z: 9 8.295 1.747 0.605 0.727 0.750 0.500 N 1.137 Z: 9 4.928 2.060 0.086 0.381 0.750 0.625 CB 1.179 9 residues pruned to eliminate duplicates Z: 7 4.610 1.738 0.088 0.555 0.833 0.667 CA 1.132 7 residues pruned to eliminate duplicates Z: 11 5.498 1.575 0.561 0.366 0.800 0.400 CB 1.021 Z: 13 4.178 1.739 0.091 0.373 0.667 0.333 CB 1.093 10 residues pruned to eliminate duplicates Z: 8 6.768 1.755 0.852 0.792 0.714 0.571 N 0.853 8 residues pruned to eliminate duplicates 6 1.153 1.658 -0.121 0.528 0.800 0.600 CB 0.431 ? Z: 11 11.675 2.077 0.275 0.673 0.800 0.500 CB 1.487 11 residues pruned to eliminate duplicates Z: 8 9.002 1.569 0.347 0.740 1.000 0.714 CB 1.299 Z: 8 5.632 1.655 0.372 0.469 0.857 0.429 N 1.129 Z: 7 3.427 1.808 0.514 0.712 0.833 0.667 CB 0.506 7 residues pruned to eliminate duplicates Z: 7 7.381 1.706 0.257 0.841 0.833 0.833 CB 1.258 Z: 7 2.872 1.413 0.419 0.355 0.833 0.333 C 0.821 Z: 6 3.356 1.315 0.684 0.297 0.800 0.600 CB 1.063 Z: 8 10.405 1.907 0.776 0.709 0.857 0.571 N 1.121 11 residues pruned to eliminate duplicates Z: 11 18.376 2.171 0.321 0.904 1.000 0.800 CA 1.443 11 residues pruned to eliminate duplicates Z: 10 5.452 1.711 0.210 0.348 0.889 0.444 CB 1.165 Z: 9 4.455 1.411 0.864 0.342 0.750 0.375 CB 0.948 Z: 6 4.165 1.813 0.401 0.405 0.800 0.400 C 1.013 8 1.707 1.504 0.609 0.283 0.714 0.286 CB 0.477 ? Z: 9 7.415 1.934 0.345 0.455 0.750 0.500 N 1.408 9 residues pruned to eliminate duplicates Z: 6 4.645 1.860 0.068 0.492 0.800 0.600 N 1.318 6 residues pruned to eliminate duplicates Z: 9 11.788 2.000 0.458 0.803 1.000 0.625 CB 1.097 8 residues pruned to eliminate duplicates Z: 6 3.798 1.421 0.491 0.444 0.800 0.800 CA 1.061 Z: 14 8.009 1.801 0.528 0.572 0.846 0.385 CB 0.890 14 residues pruned to eliminate duplicates 6 1.600 1.344 0.414 0.451 1.000 0.600 CB 0.396 ? Z: 6 3.113 1.408 0.066 0.280 1.000 0.600 CA 1.189 Z: 17 6.562 1.838 0.266 0.326 0.688 0.250 CB 1.241 17 residues pruned to eliminate duplicates Z: 8 4.986 2.039 0.172 0.580 0.857 0.714 CB 0.852 8 residues pruned to eliminate duplicates Z: 18 30.127 2.098 0.683 0.841 0.941 0.706 CB 1.639 18 residues pruned to eliminate duplicates Z: 6 4.483 1.832 0.380 0.771 0.800 0.400 CB 0.780 7 residues pruned to eliminate duplicates Z: 9 5.459 1.573 -0.119 0.746 0.875 0.750 CA 1.278 8 residues pruned to eliminate duplicates Z: 17 15.954 1.918 0.565 0.743 0.812 0.562 CB 1.315 17 residues pruned to eliminate duplicates Z: 10 9.337 1.778 0.499 0.815 0.778 0.556 CB 1.142 9 residues pruned to eliminate duplicates Z: 9 2.661 1.320 0.128 0.295 0.750 0.500 N 1.060 Z: 7 5.431 1.929 0.445 0.429 0.833 0.500 CB 1.028 7 residues pruned to eliminate duplicates Z: 6 4.099 1.489 0.661 0.310 0.800 0.600 C 1.143 Z: 6 7.579 1.354 0.839 0.778 1.000 0.600 CA 1.066 Z: 8 2.330 1.475 0.163 0.395 0.571 0.571 CB 1.004 Z: 7 3.446 1.516 0.002 0.433 0.833 0.833 N 1.192 Z: 7 4.753 1.375 0.646 0.517 1.000 0.667 CA 0.843 Z: 6 3.915 1.891 0.732 0.141 0.600 0.200 CB 1.390 Z: 6 2.108 1.271 0.572 0.493 0.600 0.400 N 0.793 Z: 7 6.998 1.796 0.439 0.484 0.833 0.667 CB 1.349 8 residues pruned to eliminate duplicates Z: 14 7.021 1.577 0.692 0.246 0.846 0.385 N 1.157 12 residues pruned to eliminate duplicates Z: 17 27.680 2.099 0.609 0.887 0.938 0.562 CB 1.576 17 residues pruned to eliminate duplicates Z: 7 7.114 1.567 0.582 0.685 0.833 0.833 CB 1.186 7 residues pruned to eliminate duplicates Z: 7 7.823 1.663 0.999 0.430 1.000 0.833 N 1.032 7 residues pruned to eliminate duplicates Z: 9 6.592 1.690 0.263 0.737 0.875 0.625 CA 1.008 9 residues pruned to eliminate duplicates Z: 7 3.107 1.407 0.610 0.245 0.833 0.500 CB 0.902 Z: 13 13.792 1.899 0.348 0.804 0.833 0.500 CB 1.432 13 residues pruned to eliminate duplicates Z: 13 5.681 1.805 0.229 0.543 0.750 0.333 CB 0.945 13 residues pruned to eliminate duplicates Z: 10 9.983 1.937 0.222 0.557 1.000 0.444 N 1.330 10 residues pruned to eliminate duplicates Z: 6 2.221 1.423 0.214 0.479 0.800 0.400 CB 0.734 Z: 10 6.313 2.172 -0.223 0.341 1.000 0.333 CB 1.483 10 residues pruned to eliminate duplicates 7 1.616 1.037 0.444 0.376 0.833 0.500 CB 0.603 ? Z: 7 3.440 1.392 -0.014 0.580 1.000 0.667 N 0.948 Z: 19 16.378 1.992 0.537 0.594 0.833 0.556 CB 1.383 19 residues pruned to eliminate duplicates Z: 9 8.424 1.327 1.023 0.815 1.000 0.625 CA 0.844 8 1.829 1.302 0.779 0.248 0.571 0.286 CB 0.699 ? Z: 10 4.243 1.636 0.344 0.178 0.778 0.333 CB 1.221 10 residues pruned to eliminate duplicates Z: 10 3.059 1.104 0.346 0.381 0.889 0.778 O 0.876 Z: 11 9.431 1.746 0.920 0.594 0.700 0.500 CA 1.161 11 residues pruned to eliminate duplicates Z: 6 2.454 1.375 0.281 0.296 0.800 0.600 C 0.978 Z: 9 10.263 1.901 0.155 0.788 0.875 0.500 CA 1.467 9 residues pruned to eliminate duplicates Z: 9 4.706 1.518 0.095 0.533 1.000 0.500 CB 0.969 Using tripeptides from previous cycle as seeds Z: 18 31.487 2.171 0.534 0.893 1.000 0.765 CB 1.647 18 residues pruned to eliminate duplicates Z: 8 9.164 2.034 0.526 0.619 0.714 0.286 CB 1.397 8 residues pruned to eliminate duplicates Z: 17 30.410 2.249 0.578 0.776 0.938 0.500 CB 1.791 17 residues pruned to eliminate duplicates Z: 17 30.432 2.233 0.637 0.785 0.938 0.500 CB 1.728 17 residues pruned to eliminate duplicates Z: 15 25.607 2.085 0.635 0.744 0.929 0.714 CB 1.739 15 residues pruned to eliminate duplicates Z: 14 13.875 2.043 0.520 0.603 1.000 0.385 CB 1.124 14 residues pruned to eliminate duplicates Z: 15 21.471 2.123 0.581 0.746 0.929 0.643 CB 1.478 15 residues pruned to eliminate duplicates Z: 15 29.848 2.319 0.498 0.829 0.929 0.714 CB 1.861 15 residues pruned to eliminate duplicates Z: 17 31.432 2.256 0.547 0.821 0.938 0.750 CB 1.818 17 residues pruned to eliminate duplicates Z: 15 24.918 2.231 0.592 0.609 0.929 0.643 CB 1.820 15 residues pruned to eliminate duplicates Z: 16 21.694 2.183 0.741 0.575 0.867 0.600 CB 1.583 16 residues pruned to eliminate duplicates Z: 16 16.693 2.150 0.441 0.576 0.867 0.600 CB 1.492 16 residues pruned to eliminate duplicates Z: 9 19.873 2.302 0.510 0.805 0.875 0.625 CA 1.771 9 residues pruned to eliminate duplicates Z: 13 20.615 2.310 0.770 0.582 0.833 0.750 CB 1.615 13 residues pruned to eliminate duplicates Z: 17 20.539 2.065 0.725 0.833 0.750 0.562 CB 1.442 16 residues pruned to eliminate duplicates Z: 19 32.288 2.140 0.810 0.847 0.944 0.667 CB 1.544 19 residues pruned to eliminate duplicates Z: 6 4.238 1.735 -0.064 0.524 0.800 0.200 CB 1.424 6 residues pruned to eliminate duplicates Z: 10 11.301 1.823 0.649 0.610 0.778 0.333 CB 1.451 9 residues pruned to eliminate duplicates Z: 13 18.584 1.961 0.512 0.809 0.917 0.833 N 1.508 13 residues pruned to eliminate duplicates Z: 12 13.639 1.971 0.452 0.770 0.727 0.636 CB 1.555 12 residues pruned to eliminate duplicates Z: 14 17.954 1.949 0.596 0.629 0.923 0.385 CB 1.537 14 residues pruned to eliminate duplicates Z: 14 17.974 1.923 0.705 0.655 0.923 0.385 N 1.426 14 residues pruned to eliminate duplicates Z: 7 13.802 1.948 1.225 0.549 0.833 0.333 CB 1.487 7 residues pruned to eliminate duplicates Z: 9 5.520 2.007 0.681 0.448 0.500 0.375 CB 1.221 9 residues pruned to eliminate duplicates Z: 9 4.980 1.899 0.811 0.356 0.500 0.250 CB 1.197 9 residues pruned to eliminate duplicates Z: 8 12.676 2.035 1.421 0.551 0.714 0.571 N 1.295 8 residues pruned to eliminate duplicates Z: 9 8.071 1.664 1.011 0.369 0.875 0.500 CB 1.121 8 residues pruned to eliminate duplicates Z: 6 3.412 1.528 0.013 0.453 1.000 0.800 C 1.035 8 residues pruned to eliminate duplicates Z: 9 6.553 1.644 0.440 0.567 0.875 0.500 N 1.049 12 residues pruned to eliminate duplicates Z: 7 12.040 1.789 0.983 0.656 0.833 0.667 O 1.438 7 residues pruned to eliminate duplicates Z: 8 9.288 1.686 0.681 0.762 0.714 0.571 N 1.374 12 residues pruned to eliminate duplicates Z: 6 8.331 1.876 0.589 0.733 0.800 0.200 CB 1.267 6 residues pruned to eliminate duplicates Z: 10 4.899 1.955 0.239 0.376 0.667 0.333 CB 1.155 14 residues pruned to eliminate duplicates Z: 10 7.075 1.851 0.247 0.517 0.889 0.667 CB 1.131 10 residues pruned to eliminate duplicates Z: 13 6.565 1.730 0.228 0.450 0.833 0.417 CB 1.127 13 residues pruned to eliminate duplicates Z: 15 6.440 1.828 0.299 0.384 0.714 0.286 CB 1.147 15 residues pruned to eliminate duplicates Z: 20 8.283 1.732 0.342 0.324 0.842 0.263 CB 1.178 17 residues pruned to eliminate duplicates Z: 7 4.818 1.828 0.324 0.628 0.667 0.667 N 1.080 7 residues pruned to eliminate duplicates Z: 7 5.243 1.870 0.182 0.634 0.667 0.500 N 1.280 7 residues pruned to eliminate duplicates Z: 9 10.135 1.709 0.700 0.757 0.875 0.625 N 1.122 8 residues pruned to eliminate duplicates Z: 9 9.126 1.800 0.653 0.628 0.750 0.500 N 1.282 9 residues pruned to eliminate duplicates Z: 8 10.714 1.768 0.902 0.752 0.857 0.571 N 1.123 8 residues pruned to eliminate duplicates Z: 11 5.741 1.676 0.426 0.496 0.700 0.500 N 1.090 11 residues pruned to eliminate duplicates Z: 10 7.609 1.744 0.522 0.635 0.778 0.444 N 1.083 10 residues pruned to eliminate duplicates Z: 8 3.903 1.599 0.325 0.635 0.571 0.429 CA 1.074 Z: 7 5.839 1.741 0.487 0.554 0.667 0.500 CA 1.310 8 residues pruned to eliminate duplicates Z: 7 5.092 1.538 0.078 0.557 1.000 0.333 CB 1.187 Z: 7 6.922 1.772 -0.116 0.657 1.000 0.667 N 1.559 5 residues pruned to eliminate duplicates Z: 6 7.736 1.751 0.100 0.742 1.000 0.800 CB 1.446 6 residues pruned to eliminate duplicates Z: 8 3.836 1.706 0.128 0.300 0.857 0.429 N 1.099 Z: 6 3.751 1.716 0.587 0.679 0.800 0.400 CB 0.653 6 residues pruned to eliminate duplicates Z: 8 5.824 1.826 0.390 0.601 0.857 0.143 CB 0.918 6 residues pruned to eliminate duplicates Z: 8 2.861 1.585 0.277 0.660 0.571 0.286 CB 0.806 8 residues pruned to eliminate duplicates Z: 10 6.520 1.596 0.336 0.654 0.889 0.444 CB 0.994 10 residues pruned to eliminate duplicates Z: 6 7.018 1.607 0.379 0.557 1.000 0.400 N 1.339 4 residues pruned to eliminate duplicates Z: 10 12.235 1.754 0.730 0.703 1.000 0.667 CA 1.118 20 residues pruned to eliminate duplicates Z: 10 15.172 1.846 0.504 0.819 1.000 0.667 CB 1.381 10 residues pruned to eliminate duplicates Z: 11 15.527 1.852 0.645 0.801 0.900 0.500 CB 1.377 10 residues pruned to eliminate duplicates Z: 11 13.637 1.857 0.274 0.850 1.000 0.700 CA 1.350 11 residues pruned to eliminate duplicates Z: 13 12.649 1.682 0.515 0.640 0.917 0.417 CB 1.371 13 residues pruned to eliminate duplicates Z: 11 12.336 1.728 0.489 0.679 0.900 0.600 CB 1.428 11 residues pruned to eliminate duplicates Z: 9 12.262 1.784 0.778 0.767 0.875 0.375 CA 1.233 9 residues pruned to eliminate duplicates Z: 9 8.546 2.094 0.888 0.666 0.875 0.500 CB 0.749 9 residues pruned to eliminate duplicates Z: 8 14.389 2.175 0.870 0.737 1.000 0.714 CB 1.081 8 residues pruned to eliminate duplicates Z: 11 10.541 1.972 0.902 0.616 0.700 0.600 CB 1.138 11 residues pruned to eliminate duplicates Z: 9 9.690 2.056 0.898 0.646 0.750 0.625 CB 1.022 9 residues pruned to eliminate duplicates Z: 10 14.270 2.119 0.805 0.762 0.778 0.667 CB 1.267 10 residues pruned to eliminate duplicates Z: 10 12.608 2.126 0.625 0.740 0.778 0.556 CB 1.261 10 residues pruned to eliminate duplicates Z: 9 16.091 2.109 1.067 0.851 0.875 0.500 CB 1.104 9 residues pruned to eliminate duplicates Z: 10 17.677 2.077 0.965 0.864 0.889 0.667 N 1.191 10 residues pruned to eliminate duplicates Z: 10 18.977 2.104 0.795 0.858 1.000 0.444 CB 1.234 10 residues pruned to eliminate duplicates Z: 6 9.521 1.933 0.771 0.636 0.800 0.600 N 1.368 6 residues pruned to eliminate duplicates Z: 7 13.814 2.044 0.595 0.741 1.000 0.500 N 1.393 7 residues pruned to eliminate duplicates Z: 9 17.902 2.026 1.009 0.802 0.875 0.625 CB 1.365 9 residues pruned to eliminate duplicates Z: 9 15.268 2.018 0.741 0.754 0.875 0.500 CB 1.401 9 residues pruned to eliminate duplicates Z: 9 11.772 1.986 0.893 0.763 0.750 0.375 CB 1.169 9 residues pruned to eliminate duplicates Z: 7 15.755 2.042 1.022 0.799 1.000 0.667 CB 1.199 7 residues pruned to eliminate duplicates Z: 10 12.160 2.009 0.407 0.830 0.778 0.556 CB 1.387 10 residues pruned to eliminate duplicates Z: 17 29.267 2.226 0.501 0.858 1.000 0.562 CA 1.612 17 residues pruned to eliminate duplicates Z: 13 16.355 2.156 0.436 0.726 0.750 0.500 N 1.659 13 residues pruned to eliminate duplicates Z: 9 8.463 2.022 0.481 0.490 0.750 0.375 CB 1.346 9 residues pruned to eliminate duplicates Z: 16 25.880 2.121 0.667 0.722 0.933 0.600 CB 1.657 16 residues pruned to eliminate duplicates Z: 19 29.492 2.173 0.625 0.826 0.889 0.667 CB 1.670 19 residues pruned to eliminate duplicates Z: 18 30.945 2.212 0.631 0.828 1.000 0.588 CA 1.567 18 residues pruned to eliminate duplicates Z: 14 16.787 1.982 0.638 0.491 0.846 0.538 CB 1.710 14 residues pruned to eliminate duplicates Z: 9 13.095 2.179 0.762 0.588 0.875 0.500 CA 1.267 9 residues pruned to eliminate duplicates Z: 9 11.059 2.100 0.534 0.581 0.875 0.375 N 1.283 9 residues pruned to eliminate duplicates Z: 10 25.211 2.216 1.051 0.768 0.889 0.667 CB 1.641 10 residues pruned to eliminate duplicates Z: 19 13.323 2.033 0.530 0.532 0.778 0.500 CB 1.258 19 residues pruned to eliminate duplicates Z: 13 24.501 2.214 0.771 0.758 0.917 0.667 CB 1.565 13 residues pruned to eliminate duplicates Z: 18 17.668 1.979 0.668 0.739 0.824 0.588 CB 1.271 18 residues pruned to eliminate duplicates Z: 6 11.308 2.136 0.383 0.570 1.000 0.400 N 1.599 6 residues pruned to eliminate duplicates Z: 8 6.391 1.866 0.760 0.543 0.714 0.429 CB 0.988 8 residues pruned to eliminate duplicates Z: 11 7.679 1.969 0.447 0.495 0.700 0.300 CB 1.223 11 residues pruned to eliminate duplicates Z: 7 7.122 1.617 0.332 0.498 1.000 0.333 O 1.352 7 residues pruned to eliminate duplicates Z: 13 13.659 1.806 0.638 0.681 1.000 0.667 CA 1.128 13 residues pruned to eliminate duplicates Z: 9 10.081 1.772 0.313 0.729 1.000 0.875 CA 1.247 9 residues pruned to eliminate duplicates Z: 17 12.604 1.949 0.491 0.438 0.875 0.562 CB 1.322 16 residues pruned to eliminate duplicates Z: 13 12.548 1.939 0.323 0.640 0.917 0.500 CA 1.353 13 residues pruned to eliminate duplicates Z: 16 11.398 2.019 0.474 0.453 0.733 0.333 CA 1.416 16 residues pruned to eliminate duplicates Z: 15 8.055 1.948 0.509 0.273 0.643 0.357 N 1.474 15 residues pruned to eliminate duplicates Z: 11 7.246 1.940 0.345 0.444 0.700 0.600 CB 1.328 11 residues pruned to eliminate duplicates Z: 7 9.565 2.295 0.287 0.591 0.833 0.500 CB 1.454 10 residues pruned to eliminate duplicates Z: 7 7.527 2.124 0.392 0.426 0.833 0.667 CA 1.347 7 residues pruned to eliminate duplicates Z: 8 4.097 1.560 0.171 0.486 0.857 0.286 CB 1.003 3 residues pruned to eliminate duplicates Z: 10 4.271 1.336 0.590 0.474 1.000 0.667 CB 0.688 9 residues pruned to eliminate duplicates Z: 9 4.835 1.534 0.660 0.260 0.875 0.375 CA 1.009 8 residues pruned to eliminate duplicates Z: 6 2.571 1.777 0.249 0.304 0.600 0.200 CA 1.074 6 residues pruned to eliminate duplicates Z: 18 9.634 1.803 0.572 0.348 0.765 0.471 CA 1.272 13 residues pruned to eliminate duplicates Z: 6 3.011 1.376 0.402 0.501 0.800 0.600 CB 0.871 6 residues pruned to eliminate duplicates Z: 7 6.523 1.773 0.383 0.564 1.000 1.000 CB 1.020 7 residues pruned to eliminate duplicates Z: 7 5.868 1.730 0.448 0.852 0.833 0.667 CB 0.849 7 residues pruned to eliminate duplicates Z: 11 5.485 1.539 0.353 0.429 0.900 0.400 N 0.996 6 residues pruned to eliminate duplicates Z: 8 6.051 1.797 0.085 0.583 1.000 0.429 CB 1.083 9 residues pruned to eliminate duplicates Z: 7 5.658 1.881 0.042 0.603 1.000 0.667 CB 1.067 7 residues pruned to eliminate duplicates Z: 10 4.751 1.830 0.118 0.623 0.889 0.444 CB 0.775 10 residues pruned to eliminate duplicates Z: 8 9.585 1.987 0.391 0.708 0.857 0.571 CB 1.266 10 residues pruned to eliminate duplicates Z: 9 8.072 1.705 0.590 0.476 1.000 0.250 CB 1.079 9 residues pruned to eliminate duplicates Z: 9 4.740 1.645 0.282 0.515 1.000 0.625 CB 0.783 9 residues pruned to eliminate duplicates Z: 6 2.154 1.374 0.236 0.385 0.600 0.400 CB 1.069 6 residues pruned to eliminate duplicates Z: 8 4.018 1.443 0.412 0.226 0.857 0.143 CA 1.198 194 residues left after pruning, divided into chains as follows: A: 12 B: 13 C: 8 D: 19 E: 14 F: 13 G: 10 H: 7 I: 6 J: 12 K: 11 L: 9 M: 19 N: 25 O: 7 P: 9 CC for partial structure against native data = 15.05 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.477, Connect. = 0.638 for dens.mod. cycle 1 = 0.300, Contrast = 0.545, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.585, Connect. = 0.702 for dens.mod. cycle 3 = 0.300, Contrast = 0.579, Connect. = 0.710 for dens.mod. cycle 4 = 0.300, Contrast = 0.574, Connect. = 0.715 for dens.mod. cycle 5 = 0.300, Contrast = 0.569, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.566, Connect. = 0.721 for dens.mod. cycle 7 = 0.300, Contrast = 0.564, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.562, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.561, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3297 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 581 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 18.799 2.233 0.164 0.856 0.923 0.769 CA 1.603 B: 17 34.572 2.177 0.730 0.862 1.000 0.750 CB 1.685 C: 18 25.701 2.158 0.366 0.874 1.000 0.588 CB 1.539 17 residues pruned to eliminate duplicates D: 9 7.082 2.241 0.131 0.333 0.875 0.500 CB 1.355 E: 16 26.454 2.160 0.579 0.855 0.867 0.800 CA 1.706 14 residues pruned to eliminate duplicates F: 17 27.350 2.249 0.592 0.820 0.812 0.625 CB 1.781 17 residues pruned to eliminate duplicates G: 7 7.841 1.878 0.343 0.622 0.833 0.667 CB 1.357 H: 17 33.280 2.153 0.807 0.877 0.938 0.750 CA 1.657 17 residues pruned to eliminate duplicates I: 13 7.728 1.821 0.146 0.678 0.667 0.500 N 1.361 7 residues pruned to eliminate duplicates J: 14 18.738 2.273 0.009 0.928 1.000 1.000 CB 1.587 14 residues pruned to eliminate duplicates K: 10 9.578 1.786 0.749 0.724 0.667 0.444 CA 1.252 L: 18 28.822 2.107 0.859 0.752 0.824 0.471 CA 1.731 18 residues pruned to eliminate duplicates M: 10 8.733 1.855 0.168 0.679 0.889 0.778 CB 1.281 N: 18 25.131 2.162 0.532 0.869 0.824 0.765 CA 1.633 18 residues pruned to eliminate duplicates O: 17 30.953 2.265 0.715 0.862 0.812 0.688 CB 1.800 17 residues pruned to eliminate duplicates P: 11 7.009 1.668 0.311 0.332 1.000 0.500 CB 1.218 Q: 16 33.820 2.231 0.746 0.898 1.000 0.667 CB 1.604 16 residues pruned to eliminate duplicates R: 6 4.809 2.188 -0.079 0.361 0.800 0.200 CA 1.549 6 residues pruned to eliminate duplicates S: 12 18.709 1.947 0.639 0.853 0.909 0.636 N 1.436 8 residues pruned to eliminate duplicates T: 17 30.323 2.223 0.710 0.848 0.938 0.625 CB 1.579 17 residues pruned to eliminate duplicates U: 13 15.499 1.917 0.571 0.857 0.917 0.583 N 1.194 13 residues pruned to eliminate duplicates V: 14 17.293 1.863 0.676 0.834 0.923 0.615 N 1.247 12 residues pruned to eliminate duplicates W: 19 34.924 2.128 0.802 0.853 1.000 0.778 CA 1.587 19 residues pruned to eliminate duplicates X: 18 26.965 2.186 0.712 0.861 0.941 0.588 CB 1.364 18 residues pruned to eliminate duplicates Y: 11 25.340 2.034 1.140 0.825 1.000 0.600 CB 1.390 11 residues pruned to eliminate duplicates Z: 10 15.588 2.009 0.604 0.770 1.000 0.444 N 1.270 10 residues pruned to eliminate duplicates Z: 9 5.682 2.062 0.307 0.401 0.750 0.500 CB 1.103 9 residues pruned to eliminate duplicates Z: 19 42.065 2.141 1.074 0.883 1.000 0.667 CA 1.615 18 residues pruned to eliminate duplicates Z: 13 23.388 2.275 0.869 0.822 0.917 0.583 CB 1.310 13 residues pruned to eliminate duplicates Z: 7 16.410 1.929 0.799 0.759 1.000 0.500 CB 1.533 Z: 10 15.922 2.218 0.257 0.862 1.000 0.889 CA 1.397 10 residues pruned to eliminate duplicates Z: 13 13.733 2.030 0.530 0.858 1.000 0.917 CB 0.940 10 residues pruned to eliminate duplicates Z: 6 4.011 1.658 0.638 0.860 1.000 0.800 CB 0.486 Z: 9 13.421 2.035 0.764 0.765 0.750 0.500 CB 1.394 Z: 10 12.609 1.927 0.647 0.789 0.889 0.556 N 1.156 10 residues pruned to eliminate duplicates Z: 19 26.622 2.047 0.672 0.856 1.000 0.667 CA 1.352 26 residues pruned to eliminate duplicates Z: 8 9.705 2.059 0.470 0.616 0.714 0.714 CB 1.520 6 residues pruned to eliminate duplicates Z: 13 7.552 1.982 0.258 0.347 0.750 0.500 CA 1.376 13 residues pruned to eliminate duplicates Z: 8 5.679 1.421 0.697 0.733 1.000 0.857 N 0.722 Z: 6 4.845 1.217 0.568 0.828 1.000 0.800 CA 0.855 Z: 16 26.048 2.244 0.640 0.801 0.933 0.667 CB 1.505 16 residues pruned to eliminate duplicates Z: 11 19.750 2.243 0.541 0.810 1.000 0.800 CB 1.380 11 residues pruned to eliminate duplicates Z: 9 8.021 2.229 -0.068 0.519 0.875 0.500 CB 1.530 9 residues pruned to eliminate duplicates Z: 8 8.283 1.796 0.187 0.751 1.000 0.714 CB 1.173 Z: 10 6.354 1.877 0.348 0.635 0.778 0.556 CB 0.948 11 residues pruned to eliminate duplicates Z: 14 18.163 1.783 0.751 0.866 0.846 0.846 N 1.396 14 residues pruned to eliminate duplicates 6 1.055 1.619 0.681 0.615 0.600 0.400 CB 0.259 ? Z: 8 2.227 1.670 0.505 0.195 0.571 0.286 N 0.843 Z: 8 4.897 1.619 0.436 0.637 0.714 0.571 CB 0.980 Z: 11 12.890 1.914 0.605 0.842 1.000 0.900 CB 0.989 Z: 15 26.917 2.323 0.448 0.885 0.929 0.714 CB 1.663 23 residues pruned to eliminate duplicates Z: 11 20.014 2.179 1.042 0.823 0.900 0.500 CB 1.195 11 residues pruned to eliminate duplicates Z: 8 4.130 1.515 0.064 0.506 0.857 0.429 O 1.123 8 residues pruned to eliminate duplicates Z: 9 12.045 2.012 0.525 0.791 0.750 0.625 N 1.434 9 residues pruned to eliminate duplicates Z: 6 3.121 1.462 0.418 0.292 0.800 0.400 CB 1.063 Z: 10 9.964 1.990 0.185 0.906 1.000 0.778 CB 1.002 10 residues pruned to eliminate duplicates Z: 9 3.336 1.683 0.129 0.331 0.625 0.375 CB 1.195 Z: 9 6.661 1.695 0.278 0.662 0.875 0.750 CB 1.069 9 residues pruned to eliminate duplicates Z: 11 6.583 1.927 0.337 0.449 0.700 0.500 CB 1.217 11 residues pruned to eliminate duplicates Z: 8 3.650 1.814 0.344 0.215 0.714 0.286 CB 1.108 8 residues pruned to eliminate duplicates Z: 6 2.227 1.489 0.742 0.753 1.000 0.800 CB 0.306 Z: 8 3.621 1.519 0.012 0.344 0.857 0.714 N 1.231 Z: 11 12.304 1.961 0.507 0.831 0.800 0.500 N 1.236 11 residues pruned to eliminate duplicates Z: 18 26.870 2.171 0.592 0.885 0.941 0.765 CB 1.447 18 residues pruned to eliminate duplicates 6 1.105 1.510 0.221 0.400 0.800 0.400 CB 0.372 ? Z: 7 7.412 1.512 0.479 0.790 0.833 0.667 CB 1.258 Z: 13 12.984 1.986 0.675 0.511 0.833 0.583 CB 1.338 13 residues pruned to eliminate duplicates Z: 9 8.827 1.838 0.250 0.716 0.875 0.750 CB 1.277 9 residues pruned to eliminate duplicates Z: 9 4.210 1.586 0.079 0.437 0.750 0.500 CB 1.238 Z: 6 2.898 1.409 0.459 0.464 0.800 0.400 CB 0.817 Z: 13 13.197 1.874 0.332 0.695 0.917 0.583 CA 1.393 10 residues pruned to eliminate duplicates Z: 8 2.886 1.233 1.101 0.265 0.857 0.571 CB 0.642 Z: 10 5.857 1.747 0.027 0.711 0.778 0.556 CB 1.155 10 residues pruned to eliminate duplicates Z: 6 5.377 1.327 0.724 0.718 1.000 0.600 CB 0.864 Z: 12 11.000 1.850 0.128 0.794 0.909 0.545 CB 1.352 12 residues pruned to eliminate duplicates Z: 7 15.365 2.042 0.790 0.851 1.000 0.833 CA 1.270 7 residues pruned to eliminate duplicates Z: 9 8.387 1.622 0.240 0.794 1.000 0.750 CB 1.140 9 residues pruned to eliminate duplicates Z: 6 5.240 1.674 0.574 0.510 0.800 0.800 N 1.101 6 residues pruned to eliminate duplicates Z: 7 2.811 1.326 0.518 0.394 0.833 0.500 N 0.765 Z: 7 3.230 1.804 0.189 0.383 0.667 0.333 CB 1.044 Z: 7 5.257 1.598 0.248 0.601 0.833 0.500 CA 1.173 7 residues pruned to eliminate duplicates Z: 9 9.222 2.202 0.338 0.343 1.000 0.500 CB 1.313 8 residues pruned to eliminate duplicates Z: 12 15.536 2.043 0.729 0.558 0.818 0.545 CA 1.531 12 residues pruned to eliminate duplicates Z: 9 7.689 2.122 0.011 0.416 1.000 0.500 CB 1.383 9 residues pruned to eliminate duplicates Z: 9 7.993 1.628 0.474 0.830 1.000 0.750 CB 0.885 Z: 7 3.829 1.641 0.107 0.273 0.833 0.500 O 1.335 7 residues pruned to eliminate duplicates Z: 9 7.403 1.707 0.255 0.785 0.750 0.500 N 1.267 Z: 8 8.603 1.486 0.977 0.789 1.000 0.857 C 0.858 Z: 6 3.012 1.570 0.207 0.688 0.600 0.600 CB 0.998 Z: 7 4.340 1.596 0.784 0.518 0.667 0.500 N 0.917 Z: 9 15.684 2.068 0.371 0.819 1.000 0.750 N 1.483 9 residues pruned to eliminate duplicates Z: 9 5.403 1.836 0.479 0.340 0.875 0.500 CB 0.957 Z: 9 4.053 1.482 0.584 0.546 0.750 0.625 CB 0.779 Z: 6 2.183 1.277 0.456 0.328 0.800 0.400 CB 0.793 Z: 9 8.739 1.971 0.243 0.609 0.750 0.750 CB 1.517 9 residues pruned to eliminate duplicates Z: 6 3.374 1.456 0.510 0.354 0.600 0.400 CA 1.340 Z: 6 2.934 1.550 0.186 0.281 1.000 0.600 CB 0.914 Z: 7 4.210 1.794 0.399 0.247 0.833 0.500 CB 1.100 Z: 23 20.460 1.826 0.633 0.723 0.818 0.636 N 1.462 23 residues pruned to eliminate duplicates Z: 13 10.581 1.688 0.392 0.615 0.917 0.500 N 1.272 13 residues pruned to eliminate duplicates Z: 16 34.063 2.273 0.793 0.879 0.933 0.733 CA 1.676 16 residues pruned to eliminate duplicates Z: 6 4.864 1.140 1.176 0.479 1.000 0.400 CB 0.895 Z: 16 6.952 1.674 0.241 0.264 0.800 0.467 N 1.414 Z: 13 20.414 2.098 1.168 0.817 0.833 0.583 CB 1.181 13 residues pruned to eliminate duplicates Z: 14 13.434 2.008 0.484 0.662 0.769 0.462 CB 1.399 14 residues pruned to eliminate duplicates Z: 7 8.054 1.819 0.792 0.613 0.833 0.500 O 1.087 Z: 6 2.535 1.473 0.402 0.294 0.600 0.600 CB 1.151 Z: 7 2.446 1.428 0.246 0.380 0.667 0.500 CB 0.956 7 1.897 1.573 0.093 0.153 0.667 0.333 CB 1.035 ? Z: 9 11.094 1.888 0.834 0.795 0.875 0.500 N 1.000 9 residues pruned to eliminate duplicates Z: 12 14.964 1.969 0.455 0.911 1.000 0.909 CB 1.117 11 residues pruned to eliminate duplicates Z: 6 7.565 1.457 0.452 0.779 1.000 0.800 CA 1.250 Z: 18 11.727 1.691 0.441 0.525 0.941 0.588 CB 1.209 18 residues pruned to eliminate duplicates Z: 7 4.950 1.578 0.298 0.727 0.833 0.667 O 0.965 Z: 6 2.488 1.528 0.371 0.583 1.000 0.400 CB 0.490 Z: 11 7.690 1.904 0.297 0.370 0.800 0.200 CB 1.416 11 residues pruned to eliminate duplicates Z: 7 2.662 1.438 0.225 0.482 0.667 0.333 CB 0.942 6 residues pruned to eliminate duplicates Z: 13 7.075 1.606 0.585 0.710 0.833 0.500 CB 0.795 Z: 12 11.487 1.838 0.143 0.744 1.000 0.818 CB 1.325 12 residues pruned to eliminate duplicates Z: 6 3.103 1.152 0.508 0.591 1.000 0.800 CB 0.732 6 residues pruned to eliminate duplicates Z: 15 9.112 1.871 0.188 0.471 0.786 0.429 CB 1.436 16 residues pruned to eliminate duplicates Z: 7 3.286 1.242 0.360 0.461 0.833 0.333 CB 0.992 6 0.352 1.186 0.185 0.306 0.600 0.400 CB 0.232 ? Z: 7 2.934 1.692 0.249 0.561 0.833 0.667 CB 0.641 Z: 14 3.212 1.510 0.149 0.163 0.769 0.462 CB 1.007 Z: 6 3.090 1.599 0.344 0.609 0.800 0.800 CB 0.724 Z: 12 13.346 1.796 0.839 0.622 0.818 0.545 CB 1.326 12 residues pruned to eliminate duplicates Z: 6 3.938 1.696 -0.028 0.467 0.800 0.800 CB 1.380 Z: 10 6.931 1.634 0.653 0.714 0.889 0.444 CB 0.793 9 residues pruned to eliminate duplicates Z: 9 12.782 1.739 0.739 0.810 1.000 0.750 CA 1.141 9 residues pruned to eliminate duplicates Z: 6 4.247 1.675 0.740 0.414 0.800 0.400 CB 0.891 6 1.427 1.287 0.142 0.367 0.600 0.600 CB 0.835 ? Z: 6 2.060 1.462 0.657 0.313 0.600 0.600 CB 0.779 Z: 6 3.400 1.201 0.359 0.474 1.000 0.600 CB 0.956 7 1.790 1.333 0.353 0.242 0.667 0.333 CB 0.819 ? Z: 10 5.958 1.839 0.481 0.307 0.667 0.444 CB 1.356 Z: 8 6.026 1.650 0.100 0.684 1.000 0.857 CB 1.060 5 residues pruned to eliminate duplicates Z: 6 2.314 1.211 0.564 0.295 0.800 0.600 CB 0.859 6 residues pruned to eliminate duplicates 9 1.892 1.532 0.100 0.183 0.625 0.375 CB 0.931 ? Z: 9 2.884 1.269 0.800 0.315 0.625 0.500 O 0.876 6 1.008 1.216 0.047 0.333 0.600 0.400 O 0.708 ? Z: 7 2.184 1.428 0.425 0.249 0.667 0.500 CB 0.878 Z: 6 3.494 1.650 0.469 0.762 1.000 0.600 N 0.511 6 residues pruned to eliminate duplicates Z: 7 2.356 1.409 0.517 0.248 0.500 0.500 O 1.203 Z: 7 10.048 1.921 0.804 0.836 0.833 0.667 CB 1.063 8 residues pruned to eliminate duplicates 7 1.932 1.359 0.648 0.341 0.833 0.833 CB 0.502 ? Z: 6 2.584 1.430 0.365 0.443 0.800 0.400 N 0.785 6 1.195 1.648 0.761 0.290 0.800 0.400 CB 0.291 ? Using tripeptides from previous cycle as seeds Z: 10 9.049 1.778 0.643 0.659 1.000 0.444 CB 0.891 10 residues pruned to eliminate duplicates Z: 10 7.967 1.945 0.412 0.731 0.778 0.333 N 1.010 10 residues pruned to eliminate duplicates Z: 9 6.198 1.779 0.608 0.664 0.875 0.375 CB 0.752 8 residues pruned to eliminate duplicates Z: 11 14.534 1.928 0.599 0.845 0.900 0.700 N 1.232 11 residues pruned to eliminate duplicates Z: 13 14.515 1.801 0.630 0.861 1.000 0.750 CB 1.048 13 residues pruned to eliminate duplicates Z: 13 13.096 1.888 0.597 0.733 1.000 0.833 CB 1.017 13 residues pruned to eliminate duplicates Z: 12 15.756 1.906 0.688 0.776 1.000 0.818 CB 1.157 12 residues pruned to eliminate duplicates Z: 9 6.465 1.788 1.109 0.725 0.750 0.500 CB 0.660 8 residues pruned to eliminate duplicates Z: 11 16.191 2.013 0.712 0.876 0.900 0.600 CB 1.200 12 residues pruned to eliminate duplicates Z: 11 13.545 1.961 0.495 0.825 1.000 0.500 CB 1.102 11 residues pruned to eliminate duplicates Z: 11 5.197 2.018 0.067 0.266 0.700 0.200 CB 1.423 11 residues pruned to eliminate duplicates Z: 11 5.035 2.008 -0.045 0.297 0.700 0.300 CB 1.488 11 residues pruned to eliminate duplicates Z: 10 5.022 1.998 -0.067 0.310 0.889 0.444 CB 1.247 8 residues pruned to eliminate duplicates Z: 6 3.851 1.583 0.142 0.385 0.800 0.600 CA 1.346 4 residues pruned to eliminate duplicates Z: 6 6.837 1.907 0.440 0.617 0.800 0.600 CB 1.246 7 residues pruned to eliminate duplicates Z: 10 12.251 1.637 0.702 0.730 1.000 0.444 CB 1.192 8 residues pruned to eliminate duplicates Z: 10 9.797 1.645 0.479 0.705 1.000 0.556 CB 1.114 9 residues pruned to eliminate duplicates Z: 8 10.563 1.748 0.384 0.750 1.000 0.571 CB 1.321 8 residues pruned to eliminate duplicates Z: 8 13.471 1.774 0.686 0.708 1.000 0.714 CA 1.409 9 residues pruned to eliminate duplicates Z: 7 5.025 1.788 -0.067 0.820 0.833 0.500 CB 1.118 7 residues pruned to eliminate duplicates Z: 8 9.971 2.013 0.239 0.580 0.857 0.000 N 1.632 8 residues pruned to eliminate duplicates Z: 9 7.418 2.044 0.195 0.473 0.750 0.250 N 1.471 9 residues pruned to eliminate duplicates Z: 13 7.764 2.132 0.227 0.475 0.750 0.417 CB 1.172 13 residues pruned to eliminate duplicates Z: 17 32.734 2.241 0.617 0.844 0.938 0.500 CB 1.793 17 residues pruned to eliminate duplicates Z: 6 13.831 2.385 0.340 0.806 0.800 0.400 CB 1.852 6 residues pruned to eliminate duplicates Z: 15 23.394 2.048 0.778 0.696 1.000 0.500 CB 1.436 15 residues pruned to eliminate duplicates Z: 16 30.993 2.221 0.664 0.872 0.933 0.600 CB 1.691 16 residues pruned to eliminate duplicates Z: 17 33.233 2.243 0.809 0.753 0.938 0.500 CB 1.743 17 residues pruned to eliminate duplicates Z: 17 31.291 2.225 0.884 0.761 0.875 0.625 CB 1.691 17 residues pruned to eliminate duplicates Z: 13 15.062 2.342 0.717 0.500 0.667 0.417 N 1.622 13 residues pruned to eliminate duplicates Z: 16 10.678 2.104 0.594 0.442 0.600 0.333 N 1.454 16 residues pruned to eliminate duplicates Z: 15 15.872 2.244 0.523 0.490 0.714 0.357 N 1.756 15 residues pruned to eliminate duplicates Z: 16 16.002 2.133 0.835 0.524 0.600 0.333 N 1.718 16 residues pruned to eliminate duplicates Z: 11 17.848 2.083 0.787 0.534 0.900 0.600 CA 1.630 11 residues pruned to eliminate duplicates Z: 16 17.572 2.164 0.685 0.580 0.800 0.267 N 1.440 16 residues pruned to eliminate duplicates Z: 11 23.959 2.197 0.923 0.778 0.900 0.600 CA 1.559 11 residues pruned to eliminate duplicates Z: 12 26.236 2.073 1.114 0.776 1.000 0.545 CA 1.414 12 residues pruned to eliminate duplicates Z: 9 7.351 1.921 0.164 0.489 0.750 0.625 CB 1.568 9 residues pruned to eliminate duplicates Z: 9 10.309 1.880 0.447 0.718 0.750 0.625 CB 1.467 10 residues pruned to eliminate duplicates Z: 12 21.177 1.916 0.616 0.821 1.000 0.727 N 1.562 13 residues pruned to eliminate duplicates Z: 12 19.447 1.902 0.533 0.853 1.000 0.818 N 1.486 12 residues pruned to eliminate duplicates Z: 13 12.383 1.842 0.374 0.749 0.833 0.333 CB 1.357 13 residues pruned to eliminate duplicates Z: 10 18.246 2.023 0.594 0.859 0.889 0.556 N 1.562 10 residues pruned to eliminate duplicates Z: 7 6.243 1.850 1.176 0.436 0.667 0.333 CB 1.014 7 residues pruned to eliminate duplicates Z: 11 10.765 1.579 1.261 0.526 0.800 0.200 CB 1.161 11 residues pruned to eliminate duplicates Z: 11 11.226 1.771 1.179 0.582 0.700 0.500 N 1.214 11 residues pruned to eliminate duplicates Z: 14 15.399 1.872 0.820 0.643 0.769 0.462 N 1.425 14 residues pruned to eliminate duplicates Z: 7 4.931 1.567 0.946 0.355 0.667 0.167 N 1.158 7 residues pruned to eliminate duplicates Z: 9 8.665 1.722 0.556 0.518 0.875 0.625 CB 1.283 6 residues pruned to eliminate duplicates Z: 8 10.629 1.850 0.607 0.785 0.857 0.714 CB 1.227 8 residues pruned to eliminate duplicates Z: 6 7.486 1.998 0.579 0.692 0.600 0.400 O 1.483 6 residues pruned to eliminate duplicates Z: 8 7.588 1.931 0.379 0.375 0.857 0.429 CA 1.436 8 residues pruned to eliminate duplicates Z: 10 4.491 1.763 0.675 0.385 0.556 0.111 CB 1.031 10 residues pruned to eliminate duplicates Z: 7 6.007 1.870 0.558 0.497 0.833 0.333 CB 1.013 7 residues pruned to eliminate duplicates 7 1.761 1.620 -0.093 0.403 0.667 0.167 CB 0.812 ? Z: 17 7.088 1.673 0.293 0.303 0.812 0.562 CB 1.256 11 residues pruned to eliminate duplicates Z: 8 8.329 1.768 0.613 0.746 0.714 0.429 N 1.240 14 residues pruned to eliminate duplicates Z: 9 10.372 1.851 0.610 0.675 0.750 0.375 CA 1.396 10 residues pruned to eliminate duplicates Z: 9 9.493 1.657 0.682 0.668 0.875 0.500 N 1.178 9 residues pruned to eliminate duplicates Z: 11 7.569 1.648 0.640 0.490 0.800 0.400 CB 1.118 10 residues pruned to eliminate duplicates Z: 9 10.263 1.814 0.987 0.631 0.625 0.375 N 1.424 10 residues pruned to eliminate duplicates Z: 10 11.293 1.741 0.702 0.653 0.778 0.556 N 1.416 9 residues pruned to eliminate duplicates Z: 8 7.757 1.762 0.702 0.676 0.714 0.571 N 1.164 8 residues pruned to eliminate duplicates Z: 10 11.237 1.738 1.093 0.655 0.667 0.444 CB 1.337 10 residues pruned to eliminate duplicates Z: 11 4.434 1.525 0.633 0.451 0.600 0.300 CA 0.987 Z: 6 5.999 1.761 0.486 0.709 0.800 0.400 CA 1.060 6 residues pruned to eliminate duplicates Z: 6 5.789 1.758 0.762 0.628 0.600 0.400 CA 1.235 6 residues pruned to eliminate duplicates Z: 7 6.753 1.882 0.187 0.527 0.833 0.333 N 1.442 7 residues pruned to eliminate duplicates Z: 7 5.940 1.846 -0.042 0.649 0.833 0.667 N 1.431 7 residues pruned to eliminate duplicates Z: 6 6.344 1.896 0.190 0.536 0.800 0.600 N 1.517 12 residues pruned to eliminate duplicates Z: 8 2.601 1.682 0.122 0.198 0.714 0.286 CB 1.044 Z: 6 5.509 1.842 0.172 0.392 1.000 0.600 CB 1.279 8 residues pruned to eliminate duplicates Z: 9 4.416 1.546 0.310 0.740 0.875 0.625 CB 0.711 7 residues pruned to eliminate duplicates Z: 7 2.860 1.625 -0.109 0.462 0.833 0.500 CB 1.007 7 residues pruned to eliminate duplicates Z: 6 3.371 1.545 0.370 0.394 0.800 0.200 CB 0.996 6 residues pruned to eliminate duplicates Z: 7 4.809 1.648 0.468 0.615 0.833 0.167 CB 0.874 7 residues pruned to eliminate duplicates Z: 8 6.496 1.709 0.320 0.669 1.000 0.143 CB 0.930 7 residues pruned to eliminate duplicates Z: 8 6.718 1.618 0.695 0.637 0.857 0.000 CB 0.950 8 residues pruned to eliminate duplicates Z: 9 7.199 1.898 0.488 0.605 0.875 0.500 CB 0.933 9 residues pruned to eliminate duplicates Z: 9 7.614 1.830 0.465 0.416 0.875 0.375 CB 1.252 9 residues pruned to eliminate duplicates Z: 10 8.904 1.874 0.345 0.627 0.889 0.444 CB 1.175 10 residues pruned to eliminate duplicates Z: 12 12.868 1.863 0.480 0.676 0.909 0.455 CB 1.316 12 residues pruned to eliminate duplicates Z: 10 13.129 1.905 0.535 0.790 0.889 0.667 CA 1.305 11 residues pruned to eliminate duplicates Z: 10 17.561 1.977 0.526 0.805 1.000 0.556 CB 1.487 12 residues pruned to eliminate duplicates Z: 12 13.385 1.875 0.481 0.746 0.909 0.636 CB 1.283 12 residues pruned to eliminate duplicates Z: 9 4.723 1.631 0.393 0.523 0.875 0.500 CA 0.821 6 residues pruned to eliminate duplicates Z: 11 10.432 1.833 0.343 0.772 0.800 0.400 CB 1.317 11 residues pruned to eliminate duplicates Z: 9 17.228 2.096 0.713 0.811 1.000 0.625 CB 1.294 9 residues pruned to eliminate duplicates Z: 9 13.989 1.937 0.974 0.718 1.000 0.500 CB 1.062 9 residues pruned to eliminate duplicates Z: 9 21.136 2.122 0.798 0.798 1.000 0.375 CB 1.509 8 residues pruned to eliminate duplicates Z: 8 21.735 2.090 1.125 0.796 1.000 0.857 CB 1.427 8 residues pruned to eliminate duplicates Z: 9 20.444 2.119 0.835 0.805 1.000 0.875 CB 1.424 9 residues pruned to eliminate duplicates Z: 9 18.804 2.102 0.792 0.769 1.000 0.750 CB 1.390 9 residues pruned to eliminate duplicates Z: 8 19.360 2.002 1.024 0.870 1.000 0.571 CA 1.319 8 residues pruned to eliminate duplicates Z: 16 28.567 2.283 0.550 0.852 0.933 0.867 CA 1.653 16 residues pruned to eliminate duplicates Z: 13 17.719 2.213 0.381 0.755 0.833 0.417 CA 1.601 13 residues pruned to eliminate duplicates Z: 8 10.500 2.092 0.261 0.674 0.857 0.571 N 1.495 8 residues pruned to eliminate duplicates Z: 17 30.113 2.275 0.480 0.820 1.000 0.688 CA 1.693 17 residues pruned to eliminate duplicates Z: 16 15.777 1.974 0.415 0.562 1.000 0.467 CB 1.372 16 residues pruned to eliminate duplicates Z: 22 29.376 2.084 0.700 0.761 0.952 0.619 CB 1.507 19 residues pruned to eliminate duplicates Z: 18 29.879 2.204 0.711 0.874 0.941 0.765 CB 1.486 20 residues pruned to eliminate duplicates Z: 12 15.440 2.051 0.369 0.826 1.000 0.636 CB 1.250 12 residues pruned to eliminate duplicates Z: 18 30.954 2.270 0.811 0.839 0.882 0.706 CA 1.546 18 residues pruned to eliminate duplicates Z: 11 20.174 2.152 0.768 0.806 1.000 0.800 CB 1.284 11 residues pruned to eliminate duplicates Z: 16 13.879 2.017 0.614 0.502 0.800 0.467 CB 1.374 16 residues pruned to eliminate duplicates Z: 9 19.932 2.326 0.838 0.878 0.875 0.875 CB 1.367 9 residues pruned to eliminate duplicates Z: 16 25.580 2.262 0.769 0.831 0.867 0.467 CB 1.431 16 residues pruned to eliminate duplicates Z: 9 20.142 2.340 0.661 0.868 1.000 0.875 CB 1.339 9 residues pruned to eliminate duplicates Z: 11 18.432 2.160 0.919 0.843 0.900 0.600 CB 1.164 11 residues pruned to eliminate duplicates Z: 19 28.626 2.203 0.826 0.838 0.889 0.611 CB 1.411 19 residues pruned to eliminate duplicates Z: 12 15.478 2.036 0.707 0.769 0.818 0.727 CB 1.293 12 residues pruned to eliminate duplicates Z: 9 3.475 1.598 0.183 0.261 0.875 0.375 N 0.976 18 residues pruned to eliminate duplicates Z: 13 14.981 1.839 0.451 0.713 1.000 0.750 CA 1.336 14 residues pruned to eliminate duplicates Z: 14 12.482 1.835 0.611 0.582 0.769 0.615 CA 1.407 15 residues pruned to eliminate duplicates Z: 10 9.929 1.771 0.245 0.699 1.000 0.667 CA 1.252 10 residues pruned to eliminate duplicates Z: 15 14.966 2.041 0.353 0.488 1.000 0.643 CA 1.466 13 residues pruned to eliminate duplicates Z: 13 10.300 1.868 0.380 0.615 0.750 0.500 CA 1.379 13 residues pruned to eliminate duplicates Z: 15 16.393 1.962 0.519 0.563 0.929 0.571 CB 1.489 14 residues pruned to eliminate duplicates Z: 16 10.422 1.628 0.518 0.628 0.867 0.533 CB 1.113 16 residues pruned to eliminate duplicates Z: 9 8.542 2.075 0.445 0.358 0.750 0.375 N 1.566 9 residues pruned to eliminate duplicates Z: 14 8.266 1.909 0.535 0.312 0.769 0.462 CB 1.252 14 residues pruned to eliminate duplicates Z: 15 9.355 1.981 0.218 0.451 0.714 0.429 CB 1.526 14 residues pruned to eliminate duplicates Z: 6 4.149 1.745 0.355 0.366 0.800 0.400 CA 1.133 6 residues pruned to eliminate duplicates Z: 12 12.265 2.126 0.464 0.375 0.909 0.545 CA 1.494 12 residues pruned to eliminate duplicates Z: 15 10.599 1.830 0.569 0.311 0.857 0.571 CB 1.420 15 residues pruned to eliminate duplicates Z: 9 2.734 1.461 0.218 0.244 0.750 0.375 CA 0.974 6 1.740 1.283 0.154 0.296 0.800 0.800 CA 0.825 ? Z: 6 4.101 2.054 -0.533 0.849 1.000 1.000 CB 1.418 6 residues pruned to eliminate duplicates Z: 8 2.973 1.786 -0.270 0.561 1.000 0.857 CB 0.812 8 residues pruned to eliminate duplicates Z: 6 8.349 1.993 0.304 0.632 1.000 1.000 CB 1.268 9 residues pruned to eliminate duplicates Z: 8 8.626 1.870 0.264 0.623 1.000 0.857 CB 1.228 6 residues pruned to eliminate duplicates Z: 7 6.832 1.887 0.113 0.577 1.000 0.833 CB 1.232 8 residues pruned to eliminate duplicates Z: 6 2.567 1.385 0.215 0.285 0.800 0.000 CB 1.086 207 residues left after pruning, divided into chains as follows: A: 19 B: 8 C: 6 D: 6 E: 14 F: 13 G: 14 H: 14 I: 10 J: 11 K: 10 L: 13 M: 9 N: 20 O: 17 P: 7 Q: 16 CC for partial structure against native data = 15.81 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.462, Connect. = 0.638 for dens.mod. cycle 1 = 0.300, Contrast = 0.533, Connect. = 0.669 for dens.mod. cycle 2 = 0.300, Contrast = 0.575, Connect. = 0.702 for dens.mod. cycle 3 = 0.300, Contrast = 0.571, Connect. = 0.709 for dens.mod. cycle 4 = 0.300, Contrast = 0.567, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.564, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.561, Connect. = 0.721 for dens.mod. cycle 7 = 0.300, Contrast = 0.560, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.559, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.558, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3301 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 607 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 21.104 2.097 0.020 0.874 1.000 0.850 CB 1.606 B: 18 34.489 2.194 0.736 0.872 1.000 0.824 CB 1.600 21 residues pruned to eliminate duplicates C: 12 18.784 2.097 0.345 0.829 0.909 0.636 CB 1.662 12 residues pruned to eliminate duplicates D: 17 29.330 2.179 0.541 0.832 1.000 0.688 CB 1.640 E: 16 22.534 2.212 0.369 0.783 0.867 0.667 CB 1.728 16 residues pruned to eliminate duplicates F: 10 8.765 2.100 0.227 0.452 0.778 0.444 CB 1.531 G: 11 5.006 2.055 0.219 0.278 0.800 0.500 CB 1.015 11 residues pruned to eliminate duplicates H: 20 29.462 2.236 0.633 0.829 0.895 0.789 CB 1.557 20 residues pruned to eliminate duplicates I: 17 28.317 2.192 0.369 0.894 1.000 0.812 CA 1.692 17 residues pruned to eliminate duplicates J: 18 27.342 2.117 0.644 0.872 0.824 0.588 CB 1.686 17 residues pruned to eliminate duplicates K: 6 4.812 1.595 -0.012 0.599 1.000 0.600 CA 1.242 L: 16 30.689 2.349 0.381 0.863 1.000 0.667 CA 1.793 16 residues pruned to eliminate duplicates M: 7 10.152 1.897 0.136 0.771 1.000 0.833 CB 1.512 N: 15 19.707 1.934 0.420 0.853 0.929 0.786 CA 1.527 15 residues pruned to eliminate duplicates O: 15 26.340 2.209 0.539 0.835 0.929 0.643 CB 1.670 16 residues pruned to eliminate duplicates P: 12 18.541 1.993 0.786 0.850 0.909 0.545 CB 1.279 Q: 10 7.337 1.946 0.229 0.820 0.667 0.333 N 1.162 9 residues pruned to eliminate duplicates R: 14 8.830 1.715 0.368 0.619 0.769 0.615 CA 1.213 6 residues pruned to eliminate duplicates S: 13 17.509 1.859 0.537 0.738 0.917 0.750 CA 1.559 14 residues pruned to eliminate duplicates T: 17 18.411 2.059 0.625 0.790 0.688 0.312 CB 1.551 17 residues pruned to eliminate duplicates U: 10 9.099 2.044 0.570 0.711 0.889 0.444 CB 0.878 V: 6 14.561 1.803 1.113 0.771 1.000 0.800 O 1.345 W: 13 16.757 1.884 0.524 0.855 0.917 0.583 CB 1.357 12 residues pruned to eliminate duplicates X: 7 5.390 2.074 0.204 0.696 0.667 0.500 CB 1.105 7 residues pruned to eliminate duplicates Y: 17 21.628 2.190 0.348 0.872 0.875 0.562 CB 1.525 17 residues pruned to eliminate duplicates Z: 6 3.934 1.847 -0.096 0.401 0.800 0.400 CB 1.461 Z: 16 22.083 2.052 0.675 0.788 0.933 0.667 CB 1.380 16 residues pruned to eliminate duplicates Z: 19 30.014 2.179 0.621 0.868 0.944 0.778 CB 1.550 18 residues pruned to eliminate duplicates Z: 8 15.074 2.115 0.903 0.753 1.000 0.571 CB 1.129 7 residues pruned to eliminate duplicates Z: 6 6.405 1.748 0.277 0.506 1.000 0.600 CB 1.275 6 residues pruned to eliminate duplicates Z: 10 20.075 2.079 1.006 0.796 1.000 0.667 CB 1.238 10 residues pruned to eliminate duplicates Z: 11 16.925 2.011 0.601 0.837 0.900 0.800 N 1.381 11 residues pruned to eliminate duplicates Z: 7 7.103 1.708 0.387 0.579 0.833 0.833 N 1.362 6 residues pruned to eliminate duplicates Z: 20 27.832 2.185 0.646 0.862 0.947 0.526 CB 1.375 20 residues pruned to eliminate duplicates Z: 12 22.980 2.041 0.998 0.851 0.909 0.636 N 1.384 11 residues pruned to eliminate duplicates Z: 14 13.793 1.777 0.827 0.782 0.769 0.538 N 1.194 14 residues pruned to eliminate duplicates Z: 19 26.043 1.966 0.554 0.867 0.944 0.833 CB 1.556 19 residues pruned to eliminate duplicates Z: 7 11.704 1.687 0.713 0.814 1.000 0.833 N 1.258 6 1.774 1.975 -0.162 0.702 0.800 0.800 CB 0.499 ? Z: 18 29.483 2.157 0.716 0.822 0.941 0.765 CB 1.553 18 residues pruned to eliminate duplicates Z: 9 12.633 1.892 0.483 0.779 1.000 0.625 N 1.245 7 residues pruned to eliminate duplicates 6 1.379 1.636 0.325 0.285 0.600 0.600 CB 0.604 ? Z: 13 18.225 1.946 0.783 0.801 0.833 0.667 N 1.399 13 residues pruned to eliminate duplicates Z: 12 16.929 1.887 0.782 0.783 0.909 0.545 N 1.301 12 residues pruned to eliminate duplicates Z: 6 8.679 1.806 0.420 0.825 0.800 0.600 N 1.427 6 residues pruned to eliminate duplicates Z: 13 5.787 1.973 0.150 0.327 0.833 0.333 CB 1.069 14 residues pruned to eliminate duplicates Z: 20 29.486 2.142 0.542 0.863 0.947 0.737 CB 1.586 20 residues pruned to eliminate duplicates Z: 12 15.846 1.941 0.370 0.864 1.000 0.909 CB 1.318 10 residues pruned to eliminate duplicates Z: 6 6.088 1.795 0.372 0.620 1.000 0.800 CB 0.987 Z: 10 9.656 1.922 0.373 0.858 0.889 0.889 CB 1.010 10 residues pruned to eliminate duplicates Z: 17 19.355 1.983 0.533 0.848 0.875 0.625 CB 1.350 17 residues pruned to eliminate duplicates Z: 10 11.451 1.801 0.671 0.681 0.778 0.444 CB 1.381 7 residues pruned to eliminate duplicates Z: 6 3.308 1.860 0.221 0.285 0.600 0.200 CB 1.384 6 residues pruned to eliminate duplicates Z: 6 3.457 1.733 0.038 0.683 0.600 0.600 CB 1.211 Z: 11 8.074 1.592 0.515 0.592 0.900 0.500 CB 1.077 6 residues pruned to eliminate duplicates Z: 12 2.628 1.465 0.494 0.221 0.545 0.273 CB 0.921 Z: 6 11.335 2.079 0.097 0.863 1.000 1.000 CA 1.630 Z: 14 9.250 1.694 0.193 0.649 0.846 0.385 CB 1.306 14 residues pruned to eliminate duplicates Z: 22 30.673 2.035 0.922 0.828 0.952 0.476 CB 1.353 22 residues pruned to eliminate duplicates Z: 6 14.612 2.029 0.508 0.880 1.000 0.800 CA 1.548 6 residues pruned to eliminate duplicates Z: 11 4.059 1.538 0.596 0.304 0.600 0.200 CB 1.084 Z: 20 32.230 2.220 0.567 0.852 0.947 0.526 CB 1.660 20 residues pruned to eliminate duplicates Z: 16 28.108 2.149 0.450 0.867 0.933 0.667 CB 1.825 16 residues pruned to eliminate duplicates Z: 20 32.404 2.202 0.760 0.870 0.947 0.684 CB 1.478 20 residues pruned to eliminate duplicates Z: 6 2.567 1.819 -0.144 0.306 1.000 0.200 CB 0.916 4 residues pruned to eliminate duplicates Z: 9 5.955 1.560 0.572 0.436 1.000 0.500 CB 0.917 Z: 8 9.231 2.077 0.161 0.479 1.000 0.571 CA 1.477 7 residues pruned to eliminate duplicates Z: 11 14.460 2.062 0.280 0.855 1.000 0.900 CB 1.279 11 residues pruned to eliminate duplicates Z: 7 5.361 1.571 0.078 0.570 1.000 0.333 N 1.208 7 residues pruned to eliminate duplicates Z: 18 32.743 2.148 0.722 0.879 1.000 0.765 CB 1.557 18 residues pruned to eliminate duplicates Z: 15 5.438 1.352 0.757 0.677 0.929 0.571 CB 0.560 Z: 6 6.955 1.880 0.055 0.856 1.000 0.600 CB 1.156 Z: 6 6.227 1.726 0.334 0.429 1.000 0.600 C 1.301 Z: 6 7.513 2.133 0.589 0.573 0.600 0.400 N 1.540 7 residues pruned to eliminate duplicates Z: 6 10.516 2.194 0.221 0.652 1.000 0.600 CA 1.524 6 residues pruned to eliminate duplicates Z: 13 13.006 1.764 0.489 0.701 0.917 0.583 CA 1.299 13 residues pruned to eliminate duplicates Z: 9 10.617 1.651 0.562 0.725 1.000 0.625 CB 1.188 6 residues pruned to eliminate duplicates Z: 11 10.185 1.746 0.098 0.776 1.000 0.600 CA 1.317 7 residues pruned to eliminate duplicates Z: 11 12.896 1.576 0.582 0.816 1.000 0.500 CB 1.243 11 residues pruned to eliminate duplicates Z: 9 17.981 2.307 0.141 0.877 1.000 0.875 CB 1.754 9 residues pruned to eliminate duplicates Z: 17 5.578 1.447 0.335 0.360 0.875 0.312 CB 0.958 Z: 6 2.293 1.388 0.314 0.294 0.800 0.400 CB 0.885 Z: 6 3.081 1.695 0.148 0.542 0.600 0.400 CB 1.132 Z: 11 12.830 1.787 0.228 0.728 1.000 0.700 CA 1.505 11 residues pruned to eliminate duplicates Z: 6 6.597 1.542 0.388 0.668 1.000 1.000 O 1.180 Z: 8 7.039 1.670 0.735 0.822 0.857 0.571 N 0.811 6 residues pruned to eliminate duplicates Z: 7 17.625 1.868 1.096 0.889 1.000 0.833 N 1.323 7 residues pruned to eliminate duplicates Z: 13 11.105 1.783 0.472 0.709 0.833 0.667 CB 1.212 13 residues pruned to eliminate duplicates Z: 6 4.526 1.297 0.435 0.710 1.000 0.800 CB 0.899 Z: 7 4.913 1.579 0.187 0.518 0.833 0.500 CB 1.261 7 residues pruned to eliminate duplicates Z: 6 2.953 1.813 0.192 0.464 0.600 0.400 CB 1.056 Z: 6 3.218 1.609 0.502 0.328 0.600 0.400 CB 1.198 Z: 8 3.661 1.432 0.835 0.360 0.714 0.429 CB 0.857 Z: 18 27.251 2.062 0.593 0.874 0.941 0.824 CB 1.556 18 residues pruned to eliminate duplicates Z: 6 2.347 1.553 0.335 0.350 0.600 0.400 C 0.993 Z: 7 3.978 1.583 0.395 0.386 0.833 0.333 N 0.996 7 residues pruned to eliminate duplicates Z: 11 16.755 2.091 0.644 0.856 0.900 0.700 CB 1.263 11 residues pruned to eliminate duplicates Z: 9 2.130 1.494 0.310 0.288 0.875 0.500 CB 0.559 Z: 7 5.457 1.427 0.625 0.749 0.833 0.500 CA 0.923 Z: 6 3.410 1.389 0.025 0.587 1.000 0.400 CB 0.985 Z: 10 3.247 1.362 0.374 0.356 0.667 0.444 CB 1.013 Z: 15 9.537 1.919 0.340 0.517 0.786 0.429 CB 1.240 Z: 9 6.300 1.557 0.713 0.678 0.750 0.500 N 0.945 9 residues pruned to eliminate duplicates Z: 7 2.031 1.489 -0.066 0.226 0.833 0.333 CB 0.986 6 1.809 1.557 -0.118 0.673 0.600 0.600 N 0.837 ? Z: 6 6.812 1.809 0.153 0.644 1.000 0.800 CB 1.277 6 residues pruned to eliminate duplicates Z: 6 2.783 1.484 0.659 0.323 0.800 0.600 CB 0.768 Z: 6 3.361 1.744 0.946 0.808 0.800 0.800 CB 0.423 Z: 8 4.367 1.725 0.307 0.436 0.571 0.429 CA 1.370 8 residues pruned to eliminate duplicates 6 1.633 1.556 -0.042 0.402 0.600 0.400 CB 0.905 ? Z: 11 3.449 1.541 0.088 0.372 0.600 0.200 CB 1.243 Z: 6 2.537 1.805 0.077 0.364 0.600 0.600 CB 1.126 6 1.735 1.554 0.166 0.131 0.800 0.200 N 0.849 ? Z: 7 13.628 2.052 0.544 0.823 0.833 0.500 N 1.592 7 residues pruned to eliminate duplicates Z: 6 2.104 1.381 0.277 0.661 0.600 0.600 CA 0.766 Z: 7 5.974 1.362 0.528 0.578 1.000 0.667 CB 1.088 Z: 17 16.770 1.991 0.584 0.580 0.875 0.625 N 1.406 17 residues pruned to eliminate duplicates Z: 7 2.426 1.535 0.144 0.252 0.833 0.167 CB 0.900 Z: 6 2.247 1.358 0.562 0.586 1.000 1.000 N 0.437 Z: 6 3.129 1.276 0.304 0.645 1.000 0.800 N 0.735 Z: 6 2.228 1.523 -0.326 0.834 1.000 0.800 CB 0.727 6 residues pruned to eliminate duplicates Z: 7 3.874 1.612 0.380 0.696 0.833 0.333 CB 0.713 7 residues pruned to eliminate duplicates Z: 11 4.150 1.458 0.564 0.230 0.800 0.500 O 0.985 Z: 13 13.602 1.875 0.787 0.813 0.833 0.583 CB 1.071 13 residues pruned to eliminate duplicates Z: 6 3.379 1.220 0.012 0.795 1.000 0.800 CB 0.945 7 1.564 1.211 0.633 0.325 0.500 0.333 C 0.783 ? Z: 6 2.719 1.423 0.679 0.514 0.800 0.800 O 0.627 Z: 6 4.063 1.580 0.611 0.506 0.800 0.200 CB 0.887 Z: 11 3.737 1.381 0.093 0.315 1.000 0.500 N 0.960 Z: 7 2.405 1.449 0.066 0.439 0.667 0.333 O 1.016 8 1.837 1.536 0.731 0.261 0.714 0.429 CB 0.481 ? Z: 11 5.674 1.758 0.091 0.487 0.800 0.500 CB 1.185 11 residues pruned to eliminate duplicates Z: 7 3.250 1.293 0.281 0.245 1.000 0.333 N 1.074 Z: 11 3.713 1.294 0.065 0.462 0.900 0.600 CB 0.984 6 residues pruned to eliminate duplicates Z: 7 2.052 1.236 0.740 0.317 0.500 0.333 CA 0.953 6 1.118 1.517 -0.103 0.120 0.800 0.800 CB 0.741 ? Z: 7 2.612 1.417 0.319 0.497 1.000 0.500 CB 0.573 Z: 12 3.278 1.225 0.460 0.299 0.636 0.545 CB 1.086 Z: 7 7.586 1.629 0.966 0.651 0.833 0.500 CB 1.009 Z: 7 2.555 1.394 0.287 0.239 0.833 0.500 CA 0.943 Using tripeptides from previous cycle as seeds Z: 18 25.121 2.142 0.353 0.766 0.941 0.765 CA 1.765 18 residues pruned to eliminate duplicates Z: 9 7.707 2.031 0.316 0.475 0.750 0.375 CB 1.394 9 residues pruned to eliminate duplicates Z: 7 13.795 2.247 0.412 0.730 0.833 0.667 CB 1.732 7 residues pruned to eliminate duplicates Z: 8 12.912 1.870 0.689 0.802 0.857 0.429 N 1.384 8 residues pruned to eliminate duplicates Z: 11 24.498 2.186 0.628 0.708 1.000 0.500 CB 1.801 11 residues pruned to eliminate duplicates Z: 18 31.603 2.162 0.739 0.836 0.941 0.824 CB 1.622 18 residues pruned to eliminate duplicates Z: 10 19.246 2.104 0.564 0.772 1.000 0.556 CB 1.533 10 residues pruned to eliminate duplicates Z: 20 29.875 2.108 0.787 0.743 0.947 0.526 CB 1.545 20 residues pruned to eliminate duplicates Z: 17 35.076 2.233 0.612 0.831 1.000 0.625 CB 1.831 17 residues pruned to eliminate duplicates Z: 16 26.506 2.115 0.588 0.699 0.933 0.533 N 1.822 16 residues pruned to eliminate duplicates Z: 10 19.548 2.085 0.809 0.752 0.889 0.556 N 1.552 10 residues pruned to eliminate duplicates Z: 15 21.749 2.208 0.868 0.545 0.857 0.357 N 1.574 15 residues pruned to eliminate duplicates Z: 15 11.070 2.007 0.246 0.507 0.857 0.429 N 1.371 15 residues pruned to eliminate duplicates Z: 15 21.972 2.209 0.611 0.726 0.786 0.500 CA 1.713 15 residues pruned to eliminate duplicates Z: 17 24.147 2.144 0.716 0.699 0.875 0.625 CB 1.565 17 residues pruned to eliminate duplicates Z: 17 16.407 1.961 0.792 0.631 0.812 0.562 CB 1.271 17 residues pruned to eliminate duplicates Z: 12 22.557 2.148 0.993 0.801 0.818 0.545 N 1.492 12 residues pruned to eliminate duplicates Z: 8 3.496 1.872 -0.106 0.228 0.714 0.571 N 1.518 8 residues pruned to eliminate duplicates Z: 7 3.832 1.883 -0.139 0.239 0.833 0.667 CA 1.567 7 residues pruned to eliminate duplicates Z: 8 3.936 1.868 -0.202 0.213 0.857 0.714 N 1.633 8 residues pruned to eliminate duplicates 7 1.969 1.707 -0.111 0.194 0.667 0.500 CB 1.144 ? Z: 8 3.293 1.681 -0.210 0.490 0.857 0.857 CA 1.105 8 residues pruned to eliminate duplicates Z: 8 3.298 1.565 0.326 0.305 0.714 0.286 CB 1.045 Z: 12 16.092 2.031 0.724 0.721 1.000 0.818 CB 1.134 22 residues pruned to eliminate duplicates Z: 11 12.307 2.052 0.181 0.797 1.000 0.800 CB 1.238 12 residues pruned to eliminate duplicates Z: 14 17.322 1.898 0.664 0.888 1.000 0.615 CB 1.095 14 residues pruned to eliminate duplicates Z: 10 18.760 2.189 0.669 0.815 1.000 0.667 CB 1.302 11 residues pruned to eliminate duplicates Z: 11 16.384 2.018 0.498 0.854 1.000 0.800 N 1.265 11 residues pruned to eliminate duplicates Z: 13 15.176 2.001 0.423 0.778 1.000 0.583 CB 1.204 13 residues pruned to eliminate duplicates Z: 12 16.856 1.993 0.623 0.609 1.000 0.364 CB 1.416 10 residues pruned to eliminate duplicates Z: 11 16.002 1.891 0.797 0.868 1.000 0.600 CB 1.088 12 residues pruned to eliminate duplicates Z: 8 16.924 2.113 0.756 0.828 1.000 0.571 CB 1.298 8 residues pruned to eliminate duplicates Z: 13 16.012 1.993 0.657 0.771 0.917 0.667 CB 1.201 13 residues pruned to eliminate duplicates Z: 8 11.907 2.084 0.471 0.697 1.000 0.857 CB 1.227 8 residues pruned to eliminate duplicates Z: 14 18.592 1.997 0.671 0.763 1.000 0.615 CB 1.224 14 residues pruned to eliminate duplicates Z: 7 2.641 1.943 0.340 0.166 0.667 0.167 CB 0.934 7 residues pruned to eliminate duplicates Z: 11 6.044 1.894 0.405 0.220 0.800 0.300 CB 1.247 11 residues pruned to eliminate duplicates Z: 6 4.220 1.964 0.612 0.220 0.800 0.600 CB 1.035 6 residues pruned to eliminate duplicates Z: 12 7.743 1.982 0.241 0.276 0.909 0.273 CB 1.345 11 residues pruned to eliminate duplicates Z: 7 8.948 1.779 0.530 0.706 0.833 0.833 O 1.335 7 residues pruned to eliminate duplicates Z: 9 13.796 2.085 0.465 0.827 0.750 0.750 N 1.605 10 residues pruned to eliminate duplicates Z: 13 17.422 1.897 0.449 0.831 0.917 0.667 CB 1.500 14 residues pruned to eliminate duplicates Z: 11 14.239 1.944 0.207 0.873 0.900 0.500 N 1.553 11 residues pruned to eliminate duplicates Z: 15 14.958 1.819 0.404 0.717 0.929 0.571 CB 1.385 16 residues pruned to eliminate duplicates Z: 12 16.933 1.950 0.662 0.756 0.909 0.455 CB 1.380 12 residues pruned to eliminate duplicates Z: 14 17.980 2.024 0.460 0.630 0.923 0.538 N 1.618 14 residues pruned to eliminate duplicates Z: 7 9.906 1.927 1.009 0.464 0.833 0.500 N 1.300 7 residues pruned to eliminate duplicates Z: 10 12.499 1.860 0.755 0.630 0.889 0.556 CA 1.270 8 residues pruned to eliminate duplicates Z: 13 20.220 1.966 0.810 0.839 0.917 0.583 N 1.336 13 residues pruned to eliminate duplicates Z: 13 17.910 1.978 0.711 0.810 0.917 0.583 N 1.272 12 residues pruned to eliminate duplicates Z: 7 5.201 1.945 0.273 0.319 1.000 0.333 CB 1.047 Z: 6 4.096 1.520 0.420 0.455 1.000 0.600 CB 0.888 5 residues pruned to eliminate duplicates Z: 8 12.178 1.907 0.584 0.835 1.000 0.714 CB 1.142 4 residues pruned to eliminate duplicates Z: 8 12.601 1.678 0.766 0.826 0.857 0.429 O 1.415 8 residues pruned to eliminate duplicates Z: 8 14.934 1.920 1.157 0.798 1.000 0.714 CB 1.050 12 residues pruned to eliminate duplicates Z: 7 12.118 2.020 0.679 0.680 0.833 0.500 CB 1.484 7 residues pruned to eliminate duplicates Z: 8 9.483 1.929 0.766 0.588 0.714 0.429 CB 1.354 8 residues pruned to eliminate duplicates Z: 6 13.624 2.021 0.741 0.710 1.000 0.600 CB 1.431 6 residues pruned to eliminate duplicates Z: 6 7.786 1.965 0.347 0.669 0.800 0.800 N 1.406 5 residues pruned to eliminate duplicates Z: 8 4.415 1.714 0.183 0.662 0.714 0.286 N 0.992 8 residues pruned to eliminate duplicates Z: 10 6.960 1.760 0.422 0.575 0.667 0.222 N 1.293 10 residues pruned to eliminate duplicates Z: 12 6.931 1.591 0.305 0.521 0.909 0.545 N 1.084 10 residues pruned to eliminate duplicates Z: 9 9.380 1.629 0.510 0.768 1.000 0.500 N 1.063 8 residues pruned to eliminate duplicates Z: 9 9.494 1.643 0.588 0.755 1.000 0.750 N 1.025 9 residues pruned to eliminate duplicates Z: 10 11.087 1.697 0.679 0.697 0.889 0.333 CA 1.219 10 residues pruned to eliminate duplicates Z: 6 2.882 1.521 0.473 0.565 0.600 0.400 N 0.900 4 residues pruned to eliminate duplicates Z: 7 5.577 1.748 0.581 0.545 0.667 0.333 CB 1.182 13 residues pruned to eliminate duplicates Z: 7 4.172 1.712 0.518 0.476 0.667 0.333 CB 1.007 7 residues pruned to eliminate duplicates Z: 11 4.298 1.532 0.578 0.477 0.600 0.300 CB 0.959 8 residues pruned to eliminate duplicates Z: 7 4.923 1.579 0.132 0.623 0.833 0.667 CB 1.201 7 residues pruned to eliminate duplicates Z: 10 4.747 1.544 0.132 0.374 1.000 0.444 N 1.035 10 residues pruned to eliminate duplicates Z: 12 7.541 1.666 0.306 0.620 0.909 0.636 CB 1.026 9 residues pruned to eliminate duplicates Z: 9 5.733 1.768 0.441 0.613 0.625 0.250 CB 1.144 9 residues pruned to eliminate duplicates Z: 7 5.739 1.748 0.218 0.667 0.667 0.167 CB 1.415 7 residues pruned to eliminate duplicates Z: 10 5.776 1.752 -0.042 0.511 0.778 0.556 CB 1.460 10 residues pruned to eliminate duplicates Z: 9 8.207 1.825 0.220 0.476 1.000 0.375 CB 1.335 9 residues pruned to eliminate duplicates Z: 9 10.548 1.810 0.290 0.545 1.000 0.750 CA 1.529 9 residues pruned to eliminate duplicates Z: 8 4.784 1.766 0.196 0.649 0.857 0.429 CB 0.869 19 residues pruned to eliminate duplicates Z: 10 6.735 1.761 0.353 0.456 0.778 0.444 CB 1.267 10 residues pruned to eliminate duplicates Z: 15 9.889 1.674 0.200 0.637 0.929 0.571 CA 1.246 12 residues pruned to eliminate duplicates Z: 13 9.217 1.710 0.359 0.679 0.917 0.750 CB 1.059 12 residues pruned to eliminate duplicates Z: 10 13.351 1.821 0.297 0.828 1.000 0.333 CA 1.419 10 residues pruned to eliminate duplicates Z: 14 9.936 1.815 0.230 0.600 0.923 0.385 CA 1.216 12 residues pruned to eliminate duplicates Z: 11 10.170 1.796 0.365 0.752 0.800 0.500 CA 1.309 11 residues pruned to eliminate duplicates Z: 14 7.143 1.686 0.249 0.566 0.769 0.385 CB 1.148 13 residues pruned to eliminate duplicates Z: 9 16.173 1.956 0.750 0.706 1.000 0.375 CB 1.386 9 residues pruned to eliminate duplicates Z: 7 10.001 1.746 1.204 0.698 0.833 0.667 CA 1.063 7 residues pruned to eliminate duplicates Z: 10 13.225 1.980 0.788 0.682 0.778 0.333 CB 1.355 10 residues pruned to eliminate duplicates Z: 9 12.278 1.969 0.621 0.790 1.000 0.500 CB 1.054 9 residues pruned to eliminate duplicates Z: 11 11.437 1.877 0.808 0.725 0.800 0.800 CB 1.087 11 residues pruned to eliminate duplicates Z: 9 15.807 1.990 0.618 0.779 1.000 0.750 CA 1.357 9 residues pruned to eliminate duplicates Z: 10 12.822 1.907 0.508 0.663 0.889 0.444 CA 1.438 10 residues pruned to eliminate duplicates Z: 16 25.395 2.235 0.360 0.854 0.933 0.667 CA 1.706 16 residues pruned to eliminate duplicates Z: 20 25.910 2.258 0.286 0.809 0.947 0.737 CB 1.651 20 residues pruned to eliminate duplicates Z: 18 27.349 2.367 0.261 0.871 0.941 0.765 CB 1.722 18 residues pruned to eliminate duplicates Z: 17 25.303 2.323 0.329 0.844 0.875 0.750 CA 1.741 17 residues pruned to eliminate duplicates Z: 22 23.487 2.139 0.500 0.702 0.857 0.714 CB 1.550 22 residues pruned to eliminate duplicates Z: 22 29.835 2.225 0.632 0.782 0.905 0.667 CB 1.546 21 residues pruned to eliminate duplicates Z: 21 25.878 2.155 0.449 0.797 0.900 0.550 CB 1.588 21 residues pruned to eliminate duplicates Z: 16 32.698 2.440 0.467 0.869 0.933 0.667 CA 1.845 16 residues pruned to eliminate duplicates Z: 18 27.431 2.362 0.413 0.803 0.882 0.765 CA 1.733 18 residues pruned to eliminate duplicates Z: 18 27.418 2.344 0.516 0.794 0.824 0.706 CA 1.756 18 residues pruned to eliminate duplicates Z: 21 28.859 2.216 0.505 0.764 1.000 0.550 CB 1.531 21 residues pruned to eliminate duplicates Z: 18 33.113 2.182 0.751 0.807 0.941 0.647 CB 1.709 36 residues pruned to eliminate duplicates Z: 20 34.682 2.248 0.724 0.874 0.947 0.842 CB 1.577 17 residues pruned to eliminate duplicates Z: 20 33.004 2.255 0.565 0.864 1.000 0.632 CB 1.573 20 residues pruned to eliminate duplicates Z: 20 32.231 2.237 0.667 0.826 0.947 0.579 CB 1.579 20 residues pruned to eliminate duplicates Z: 18 34.948 2.393 0.622 0.859 0.941 0.588 CB 1.707 18 residues pruned to eliminate duplicates Z: 23 24.593 2.161 0.466 0.696 0.909 0.364 CB 1.523 23 residues pruned to eliminate duplicates Z: 20 34.658 2.344 0.741 0.785 0.895 0.421 CB 1.695 20 residues pruned to eliminate duplicates Z: 14 10.499 1.668 0.288 0.672 1.000 0.846 CA 1.157 14 residues pruned to eliminate duplicates Z: 8 4.143 1.733 0.637 0.276 0.571 0.286 CB 1.244 8 residues pruned to eliminate duplicates Z: 11 5.704 1.695 0.285 0.282 0.900 0.500 CB 1.176 12 residues pruned to eliminate duplicates Z: 12 8.618 1.563 0.516 0.597 0.909 0.727 CB 1.100 12 residues pruned to eliminate duplicates Z: 14 12.858 1.879 0.359 0.543 0.846 0.462 CA 1.582 14 residues pruned to eliminate duplicates Z: 18 14.236 1.939 0.456 0.423 0.824 0.412 CB 1.609 13 residues pruned to eliminate duplicates Z: 13 13.813 1.779 0.539 0.701 0.833 0.500 N 1.456 13 residues pruned to eliminate duplicates Z: 16 10.879 1.872 0.365 0.470 0.800 0.267 CB 1.416 16 residues pruned to eliminate duplicates Z: 14 11.470 1.887 0.487 0.420 0.846 0.308 N 1.456 14 residues pruned to eliminate duplicates Z: 17 9.050 1.957 0.155 0.387 0.750 0.312 CB 1.503 17 residues pruned to eliminate duplicates Z: 13 10.266 1.875 0.604 0.309 0.833 0.417 CA 1.462 13 residues pruned to eliminate duplicates Z: 10 10.873 2.076 0.426 0.476 0.889 0.444 CA 1.411 10 residues pruned to eliminate duplicates Z: 17 10.721 1.854 0.495 0.389 0.750 0.562 CA 1.450 17 residues pruned to eliminate duplicates Z: 11 9.919 1.979 0.568 0.427 0.800 0.400 CA 1.363 11 residues pruned to eliminate duplicates Z: 7 7.155 2.037 -0.079 0.571 1.000 0.833 CB 1.454 7 residues pruned to eliminate duplicates Z: 6 7.897 1.972 0.130 0.490 1.000 0.800 N 1.601 5 residues pruned to eliminate duplicates Z: 7 6.809 1.816 0.230 0.751 0.833 0.667 CA 1.194 7 residues pruned to eliminate duplicates Z: 9 7.835 1.843 0.320 0.583 1.000 0.750 CB 1.051 9 residues pruned to eliminate duplicates Z: 10 6.197 1.825 0.038 0.422 0.889 0.556 CB 1.331 8 residues pruned to eliminate duplicates Z: 6 6.159 1.786 0.226 0.673 0.800 0.400 CB 1.340 Z: 6 6.711 1.670 0.374 0.697 0.800 0.600 O 1.365 6 residues pruned to eliminate duplicates Z: 6 3.666 1.671 0.019 0.363 0.800 0.400 O 1.394 6 residues pruned to eliminate duplicates Z: 7 7.957 1.630 0.734 0.802 1.000 0.500 CB 0.883 7 residues pruned to eliminate duplicates Z: 11 10.340 1.570 0.600 0.660 1.000 0.600 N 1.122 9 residues pruned to eliminate duplicates Z: 9 11.298 1.642 0.494 0.787 1.000 0.500 CB 1.265 9 residues pruned to eliminate duplicates Z: 8 5.759 1.710 0.195 0.787 1.000 0.429 CB 0.827 8 residues pruned to eliminate duplicates Z: 9 8.278 1.706 0.442 0.751 1.000 0.875 CB 0.951 9 residues pruned to eliminate duplicates Z: 9 6.052 1.679 0.310 0.528 0.875 0.500 CB 1.081 9 residues pruned to eliminate duplicates Z: 9 7.306 1.669 0.470 0.598 0.875 0.625 CB 1.096 9 residues pruned to eliminate duplicates 194 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 18 D: 13 E: 12 F: 14 G: 8 H: 12 I: 12 J: 6 K: 16 L: 9 M: 22 N: 19 O: 9 P: 11 CC for partial structure against native data = 15.37 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.470, Connect. = 0.635 for dens.mod. cycle 1 = 0.300, Contrast = 0.539, Connect. = 0.664 for dens.mod. cycle 2 = 0.300, Contrast = 0.580, Connect. = 0.700 for dens.mod. cycle 3 = 0.300, Contrast = 0.575, Connect. = 0.708 for dens.mod. cycle 4 = 0.300, Contrast = 0.570, Connect. = 0.714 for dens.mod. cycle 5 = 0.300, Contrast = 0.567, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.564, Connect. = 0.723 for dens.mod. cycle 7 = 0.300, Contrast = 0.562, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.560, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.559, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3319 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 591 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 22.002 2.016 0.636 0.728 0.923 0.462 CB 1.632 B: 7 14.244 2.195 0.251 0.803 1.000 0.667 CA 1.625 C: 19 26.035 2.140 0.521 0.777 0.944 0.611 CB 1.564 15 residues pruned to eliminate duplicates D: 11 16.800 1.998 0.483 0.864 0.900 0.900 N 1.461 8 residues pruned to eliminate duplicates E: 21 29.765 2.094 0.616 0.843 0.950 0.750 CB 1.542 12 residues pruned to eliminate duplicates F: 18 24.501 2.245 0.449 0.864 0.941 0.706 CB 1.422 17 residues pruned to eliminate duplicates G: 11 8.178 2.070 0.382 0.317 0.900 0.500 CB 1.230 H: 18 31.405 2.228 0.545 0.819 0.941 0.882 CB 1.783 18 residues pruned to eliminate duplicates I: 11 17.323 1.984 0.519 0.761 0.900 0.600 CB 1.602 11 residues pruned to eliminate duplicates J: 7 6.469 1.842 0.153 0.522 0.833 0.500 CB 1.461 K: 19 25.575 2.178 0.450 0.848 0.944 0.667 CB 1.499 19 residues pruned to eliminate duplicates L: 12 10.686 1.816 0.351 0.628 0.818 0.455 CA 1.422 7 residues pruned to eliminate duplicates M: 19 32.128 2.209 0.571 0.880 1.000 0.444 CB 1.581 19 residues pruned to eliminate duplicates N: 8 8.948 1.579 0.485 0.848 0.857 0.571 CA 1.248 7 residues pruned to eliminate duplicates O: 19 27.791 2.137 0.608 0.805 0.944 0.722 CB 1.547 19 residues pruned to eliminate duplicates P: 19 29.876 2.244 0.480 0.848 0.944 0.611 CB 1.665 19 residues pruned to eliminate duplicates Q: 19 30.731 2.149 0.714 0.892 0.889 0.611 CB 1.589 18 residues pruned to eliminate duplicates R: 12 18.678 1.910 0.907 0.811 0.909 0.545 N 1.298 S: 11 6.404 2.026 0.220 0.378 0.900 0.400 CB 1.037 11 residues pruned to eliminate duplicates T: 18 29.258 2.261 0.501 0.823 0.882 0.647 CA 1.792 18 residues pruned to eliminate duplicates U: 12 13.694 1.785 0.655 0.852 0.909 0.727 CB 1.137 11 residues pruned to eliminate duplicates V: 12 10.336 1.832 0.608 0.758 0.727 0.545 N 1.156 12 residues pruned to eliminate duplicates W: 17 29.235 2.277 0.421 0.832 0.938 0.625 CB 1.809 17 residues pruned to eliminate duplicates X: 11 15.779 2.045 0.799 0.797 0.900 0.700 N 1.162 11 residues pruned to eliminate duplicates Y: 6 7.058 1.639 0.316 0.751 1.000 0.800 CB 1.170 Z: 12 21.468 2.042 0.641 0.807 0.909 0.727 CA 1.625 12 residues pruned to eliminate duplicates Z: 11 26.146 2.195 0.921 0.789 0.900 0.700 CB 1.689 12 residues pruned to eliminate duplicates Z: 7 10.830 1.951 0.458 0.824 0.833 0.500 N 1.408 Z: 19 35.824 2.241 0.817 0.855 0.944 0.611 CB 1.620 19 residues pruned to eliminate duplicates Z: 18 26.054 2.144 0.518 0.809 0.941 0.706 CB 1.576 18 residues pruned to eliminate duplicates Z: 19 32.377 2.168 0.709 0.906 0.944 0.722 CB 1.551 18 residues pruned to eliminate duplicates Z: 8 13.293 1.863 0.723 0.826 0.857 0.571 N 1.377 7 residues pruned to eliminate duplicates Z: 19 29.849 2.270 0.368 0.875 1.000 0.556 CB 1.647 19 residues pruned to eliminate duplicates Z: 18 35.566 2.270 0.593 0.867 1.000 0.882 CB 1.745 18 residues pruned to eliminate duplicates Z: 19 28.726 2.239 0.457 0.789 0.944 0.556 CA 1.706 19 residues pruned to eliminate duplicates Z: 18 28.866 2.263 0.592 0.907 0.941 0.706 CB 1.467 18 residues pruned to eliminate duplicates Z: 18 28.518 2.305 0.339 0.852 0.941 0.588 CB 1.761 18 residues pruned to eliminate duplicates Z: 6 4.129 1.794 0.888 0.484 0.400 0.400 N 1.386 Z: 13 13.566 1.827 0.659 0.836 0.917 0.500 CB 1.055 13 residues pruned to eliminate duplicates Z: 6 4.858 1.854 0.489 0.722 0.600 0.600 CB 1.074 Z: 6 4.049 1.528 -0.107 0.751 1.000 0.800 CB 1.061 Z: 14 14.732 1.841 0.597 0.877 1.000 0.462 CB 1.009 Z: 6 4.387 1.415 0.754 0.495 0.800 0.800 N 0.993 Z: 6 3.639 1.760 0.507 0.435 0.800 0.200 CB 0.821 6 1.375 1.096 0.325 0.395 0.800 0.400 N 0.591 ? Z: 18 33.461 2.276 0.679 0.870 1.000 0.647 CB 1.550 18 residues pruned to eliminate duplicates Z: 12 15.781 1.885 1.079 0.815 0.727 0.364 CB 1.269 12 residues pruned to eliminate duplicates Z: 6 5.997 1.551 -0.109 0.883 1.000 0.800 CB 1.404 4 residues pruned to eliminate duplicates Z: 6 5.471 1.739 0.782 0.706 0.600 0.600 CB 1.091 6 residues pruned to eliminate duplicates Z: 7 4.989 1.354 0.961 0.671 0.833 0.667 CB 0.786 Z: 6 10.968 1.913 0.673 0.771 1.000 0.400 CA 1.206 7 residues pruned to eliminate duplicates Z: 9 8.512 2.188 0.188 0.387 0.875 0.500 CB 1.492 9 residues pruned to eliminate duplicates Z: 6 6.352 1.599 1.151 0.741 0.800 0.600 CB 0.832 Z: 6 5.282 1.765 0.223 0.392 1.000 0.400 CB 1.226 Z: 19 27.861 2.183 0.713 0.830 0.833 0.611 CB 1.585 19 residues pruned to eliminate duplicates Z: 6 5.081 1.913 0.368 0.419 0.600 0.600 N 1.575 Z: 17 23.874 2.043 0.480 0.841 0.938 0.688 CA 1.571 17 residues pruned to eliminate duplicates Z: 17 29.944 2.189 0.633 0.823 1.000 0.750 CB 1.582 17 residues pruned to eliminate duplicates Z: 6 3.706 1.470 0.234 0.765 0.800 0.800 N 0.903 6 1.840 1.852 0.453 0.715 0.800 0.400 CB 0.315 ? Z: 7 4.643 1.941 0.355 0.450 0.667 0.333 CB 1.138 7 residues pruned to eliminate duplicates Z: 7 3.770 1.703 0.445 0.273 0.833 0.333 CB 0.971 Z: 6 3.060 1.342 0.306 0.434 0.800 0.400 CB 1.045 Z: 19 30.777 2.242 0.547 0.855 0.944 0.556 CB 1.635 19 residues pruned to eliminate duplicates Z: 6 3.369 1.479 -0.097 0.716 1.000 0.600 CB 0.928 6 residues pruned to eliminate duplicates Z: 6 4.479 1.425 0.311 0.488 1.000 0.800 N 1.085 Z: 6 2.359 1.559 0.256 0.343 0.600 0.400 O 1.065 Z: 8 2.053 1.621 0.090 0.450 0.571 0.429 CB 0.809 8 residues pruned to eliminate duplicates Z: 7 4.215 1.402 0.225 0.629 0.833 0.667 CB 1.066 Z: 7 4.785 1.333 0.592 0.736 0.833 0.667 CB 0.894 Z: 8 5.637 1.189 1.219 0.728 0.857 0.714 CB 0.767 Z: 6 2.898 1.568 0.498 0.299 0.800 0.400 CB 0.864 Z: 8 2.751 1.547 0.142 0.150 0.857 0.286 CB 1.057 Z: 6 8.701 1.714 0.178 0.851 1.000 1.000 C 1.426 Z: 10 3.944 1.712 0.468 0.267 0.667 0.333 CB 1.023 7 residues pruned to eliminate duplicates Z: 18 32.009 2.317 0.526 0.839 0.941 0.647 CA 1.743 18 residues pruned to eliminate duplicates Z: 13 17.817 1.979 0.511 0.851 0.917 0.750 CB 1.389 13 residues pruned to eliminate duplicates 7 1.150 1.607 0.478 0.269 0.333 0.167 CB 0.772 ? Z: 7 10.724 2.003 0.387 0.832 1.000 0.833 CB 1.183 7 residues pruned to eliminate duplicates Z: 9 3.708 1.447 0.530 0.285 0.625 0.375 C 1.207 Z: 7 2.016 1.406 0.224 0.275 0.667 0.333 O 0.925 Z: 6 4.853 1.493 0.302 0.734 0.800 0.600 CB 1.131 6 residues pruned to eliminate duplicates Z: 7 11.237 2.075 0.276 0.753 1.000 0.667 CA 1.382 Z: 6 5.348 1.928 0.560 0.344 0.800 0.800 CB 1.178 Z: 6 15.463 2.196 0.510 0.834 1.000 0.800 CB 1.562 6 residues pruned to eliminate duplicates Z: 9 6.695 1.739 0.292 0.499 0.875 0.625 N 1.205 9 residues pruned to eliminate duplicates Z: 21 28.493 2.066 0.553 0.874 0.950 0.850 CB 1.521 21 residues pruned to eliminate duplicates Z: 7 2.285 1.348 0.542 0.451 0.667 0.333 CB 0.707 Z: 8 7.005 1.707 0.309 0.857 1.000 0.857 CB 0.873 8 residues pruned to eliminate duplicates Z: 6 4.163 1.377 0.691 0.603 0.800 0.400 C 0.906 Z: 8 4.142 1.581 0.351 0.337 0.714 0.429 CB 1.227 Z: 8 3.621 1.376 0.216 0.344 1.000 0.571 CB 0.970 Z: 8 3.034 1.755 0.049 0.227 0.857 0.286 CB 0.999 Z: 6 8.337 2.018 -0.166 0.854 1.000 0.600 CB 1.636 6 residues pruned to eliminate duplicates Z: 8 6.695 1.563 0.431 0.616 1.000 0.429 CA 1.014 8 residues pruned to eliminate duplicates Z: 6 4.385 1.426 0.349 0.785 1.000 1.000 CB 0.794 6 1.391 1.332 0.236 0.421 0.600 0.400 N 0.684 ? Z: 7 5.081 1.580 0.351 0.533 1.000 0.500 C 0.941 Z: 7 7.540 1.418 0.942 0.777 1.000 0.500 CB 0.875 Z: 12 4.225 1.545 0.174 0.364 0.909 0.455 CB 0.895 Z: 9 6.361 1.489 0.422 0.699 0.750 0.500 O 1.181 Z: 6 4.626 1.813 0.219 0.521 0.800 0.800 CB 1.146 7 residues pruned to eliminate duplicates Z: 9 13.613 1.832 0.775 0.696 1.000 0.750 CB 1.237 12 residues pruned to eliminate duplicates Z: 11 8.265 1.719 0.934 0.648 0.600 0.400 CB 1.142 5 residues pruned to eliminate duplicates Z: 14 9.352 1.661 0.069 0.704 1.000 0.385 CA 1.213 14 residues pruned to eliminate duplicates Z: 11 7.316 1.470 0.215 0.780 1.000 0.500 CB 1.012 9 residues pruned to eliminate duplicates Z: 10 6.521 1.696 0.398 0.578 0.778 0.333 CB 1.093 10 residues pruned to eliminate duplicates Z: 10 9.272 1.749 0.247 0.710 0.889 0.556 CB 1.317 10 residues pruned to eliminate duplicates Z: 7 2.321 1.404 0.229 0.339 0.833 0.667 CB 0.785 Z: 7 7.856 1.879 0.723 0.711 0.667 0.500 N 1.227 7 residues pruned to eliminate duplicates Z: 6 2.618 1.472 0.235 0.217 0.800 0.600 N 1.124 Z: 10 4.666 1.683 0.833 0.247 0.556 0.333 N 1.215 Z: 10 15.930 2.098 0.502 0.785 0.889 0.667 CA 1.475 10 residues pruned to eliminate duplicates Z: 6 2.764 1.932 0.492 0.285 0.400 0.400 N 1.367 8 1.479 1.217 0.332 0.204 0.714 0.286 C 0.686 ? Z: 10 10.258 1.724 0.559 0.751 0.778 0.667 CB 1.308 10 residues pruned to eliminate duplicates Z: 7 2.392 1.591 0.778 0.395 0.667 0.500 CB 0.579 Z: 7 5.110 1.511 0.386 0.721 1.000 0.500 CA 0.816 Z: 12 11.609 1.783 0.547 0.735 0.909 0.636 CB 1.131 12 residues pruned to eliminate duplicates Z: 20 30.718 2.182 0.603 0.851 0.947 0.632 CB 1.574 20 residues pruned to eliminate duplicates Z: 6 2.189 1.681 0.170 0.263 0.600 0.200 CA 1.088 Z: 10 3.211 1.511 0.405 0.267 0.667 0.222 CB 0.986 Z: 12 2.149 1.329 0.092 0.163 0.636 0.273 CB 1.059 Z: 7 4.722 1.812 0.220 0.398 0.833 0.333 CB 1.165 5 residues pruned to eliminate duplicates Z: 9 6.230 1.761 0.433 0.754 0.875 0.625 CB 0.795 6 1.990 1.379 -0.020 0.475 0.800 0.400 CA 0.845 ? Z: 6 8.837 1.738 0.412 0.769 1.000 0.600 CB 1.269 7 residues pruned to eliminate duplicates 7 1.528 1.527 -0.026 0.281 0.500 0.333 N 1.075 ? Z: 6 2.753 1.660 0.247 0.457 0.600 0.600 CA 1.036 Z: 18 18.132 1.856 0.496 0.679 0.941 0.765 CA 1.427 18 residues pruned to eliminate duplicates Z: 12 7.764 1.834 0.786 0.715 0.818 0.455 CB 0.719 12 residues pruned to eliminate duplicates 6 1.977 1.090 0.414 0.442 0.800 0.400 O 0.761 ? Z: 11 4.355 1.572 0.354 0.374 0.900 0.300 N 0.823 Z: 7 2.621 1.537 0.379 0.297 0.833 0.333 CB 0.760 Z: 10 11.841 1.916 0.360 0.789 0.889 0.667 CA 1.322 9 residues pruned to eliminate duplicates 6 1.476 1.327 0.034 0.403 0.800 0.400 CB 0.666 ? Z: 6 4.638 1.411 0.684 0.678 0.800 0.800 O 0.926 Z: 7 4.755 1.842 0.211 0.225 0.833 0.333 CB 1.439 Z: 6 3.824 1.309 0.409 0.820 0.800 0.400 CB 0.878 Z: 6 2.319 1.146 0.393 0.719 1.000 0.800 CB 0.533 6 0.972 1.160 0.118 0.284 0.800 0.800 C 0.535 ? Z: 7 3.031 1.494 0.252 0.597 0.667 0.667 N 0.905 Using tripeptides from previous cycle as seeds Z: 7 9.078 1.571 0.656 0.825 1.000 0.667 CB 1.075 7 residues pruned to eliminate duplicates Z: 8 6.104 1.451 0.521 0.774 1.000 0.571 CB 0.821 8 residues pruned to eliminate duplicates Z: 7 3.673 1.570 0.518 0.423 0.667 0.500 N 1.023 8 residues pruned to eliminate duplicates Z: 19 36.321 2.169 0.634 0.816 1.000 0.722 CA 1.835 19 residues pruned to eliminate duplicates Z: 19 34.930 2.175 0.589 0.785 1.000 0.611 CA 1.854 19 residues pruned to eliminate duplicates Z: 15 27.653 2.204 0.590 0.697 1.000 0.643 CB 1.762 15 residues pruned to eliminate duplicates Z: 18 34.438 2.271 0.712 0.788 0.941 0.588 CB 1.773 18 residues pruned to eliminate duplicates Z: 21 29.762 2.143 0.774 0.701 0.900 0.650 CB 1.620 21 residues pruned to eliminate duplicates Z: 15 17.517 1.981 0.682 0.583 0.857 0.643 CB 1.514 15 residues pruned to eliminate duplicates Z: 18 36.055 2.322 0.625 0.742 1.000 0.765 CB 1.867 18 residues pruned to eliminate duplicates Z: 20 26.691 2.155 0.527 0.799 0.895 0.737 CB 1.601 20 residues pruned to eliminate duplicates Z: 10 20.242 2.229 0.668 0.722 0.889 0.667 CA 1.670 10 residues pruned to eliminate duplicates Z: 19 30.803 2.256 0.551 0.756 0.944 0.611 CA 1.749 19 residues pruned to eliminate duplicates Z: 18 18.562 2.090 0.479 0.578 0.765 0.588 N 1.766 18 residues pruned to eliminate duplicates Z: 14 12.247 2.048 0.521 0.529 0.769 0.462 CB 1.378 14 residues pruned to eliminate duplicates Z: 18 31.985 2.243 0.625 0.832 0.941 0.647 CA 1.698 18 residues pruned to eliminate duplicates Z: 16 20.375 2.081 0.681 0.667 0.800 0.600 CB 1.611 16 residues pruned to eliminate duplicates Z: 19 32.523 2.171 0.609 0.881 0.944 0.889 CA 1.682 19 residues pruned to eliminate duplicates Z: 18 41.058 2.273 0.704 0.882 1.000 0.529 CB 1.859 18 residues pruned to eliminate duplicates Z: 14 15.872 1.877 0.623 0.827 0.923 0.615 CB 1.179 24 residues pruned to eliminate duplicates Z: 14 17.223 2.005 0.660 0.739 0.923 0.692 CB 1.254 14 residues pruned to eliminate duplicates Z: 8 8.815 1.858 0.812 0.828 0.857 0.571 CB 0.869 8 residues pruned to eliminate duplicates Z: 12 7.584 1.731 0.765 0.519 0.818 0.364 CB 0.898 12 residues pruned to eliminate duplicates Z: 14 13.866 1.974 0.504 0.664 0.923 0.538 CB 1.205 14 residues pruned to eliminate duplicates Z: 10 11.771 1.925 0.781 0.643 0.889 0.556 CB 1.127 10 residues pruned to eliminate duplicates Z: 8 15.733 2.116 0.726 0.755 1.000 0.429 CB 1.297 8 residues pruned to eliminate duplicates Z: 7 16.571 2.080 1.003 0.835 1.000 0.833 CB 1.217 7 residues pruned to eliminate duplicates Z: 9 8.861 1.966 0.269 0.603 1.000 0.625 CB 1.139 9 residues pruned to eliminate duplicates Z: 9 7.196 1.897 0.528 0.662 0.750 0.500 CB 1.008 9 residues pruned to eliminate duplicates Z: 9 8.941 1.939 0.550 0.698 0.875 0.375 CB 1.004 8 residues pruned to eliminate duplicates Z: 7 2.250 1.750 -0.029 0.352 0.667 0.167 CB 0.952 7 residues pruned to eliminate duplicates Z: 9 7.136 2.170 0.095 0.383 0.875 0.250 CB 1.374 9 residues pruned to eliminate duplicates Z: 10 7.212 2.182 0.145 0.328 0.889 0.333 CB 1.307 10 residues pruned to eliminate duplicates Z: 9 8.454 2.255 0.095 0.371 1.000 0.250 CB 1.390 9 residues pruned to eliminate duplicates Z: 9 6.999 2.245 0.106 0.387 0.875 0.375 CB 1.285 9 residues pruned to eliminate duplicates Z: 12 5.540 2.019 0.108 0.264 0.909 0.364 CB 1.075 12 residues pruned to eliminate duplicates Z: 12 6.079 2.024 0.176 0.267 0.909 0.364 CB 1.105 12 residues pruned to eliminate duplicates Z: 7 2.710 1.673 0.003 0.640 0.500 0.500 N 1.157 25 residues pruned to eliminate duplicates Z: 11 18.045 1.774 0.585 0.899 1.000 0.900 CB 1.450 11 residues pruned to eliminate duplicates Z: 10 15.345 2.032 0.431 0.755 0.778 0.667 CB 1.802 10 residues pruned to eliminate duplicates Z: 11 10.751 1.975 0.530 0.717 0.700 0.600 N 1.321 11 residues pruned to eliminate duplicates Z: 13 13.862 1.846 0.656 0.701 0.833 0.500 N 1.308 13 residues pruned to eliminate duplicates Z: 13 14.056 1.911 0.703 0.613 0.833 0.333 CB 1.343 13 residues pruned to eliminate duplicates Z: 8 9.088 1.992 0.914 0.422 0.714 0.571 N 1.369 8 residues pruned to eliminate duplicates Z: 8 8.292 2.032 0.737 0.359 0.714 0.286 CB 1.446 8 residues pruned to eliminate duplicates Z: 11 17.793 1.993 0.869 0.659 0.800 0.400 CB 1.629 10 residues pruned to eliminate duplicates Z: 14 17.502 1.896 0.596 0.832 0.923 0.615 CB 1.305 14 residues pruned to eliminate duplicates Z: 9 15.837 1.845 1.448 0.750 0.750 0.625 N 1.323 9 residues pruned to eliminate duplicates Z: 14 9.793 1.687 0.831 0.421 0.769 0.385 N 1.242 14 residues pruned to eliminate duplicates Z: 7 6.735 1.740 0.642 0.382 0.833 0.333 N 1.309 Z: 8 13.388 1.865 0.573 0.745 1.000 0.429 CB 1.385 7 residues pruned to eliminate duplicates Z: 7 13.109 1.956 0.505 0.727 1.000 0.500 CB 1.482 7 residues pruned to eliminate duplicates Z: 8 14.296 1.920 0.686 0.782 0.857 0.571 CB 1.519 8 residues pruned to eliminate duplicates Z: 7 6.140 1.826 0.559 0.704 1.000 0.833 CB 0.731 7 residues pruned to eliminate duplicates Z: 6 14.031 2.119 0.651 0.779 0.800 0.400 CB 1.753 6 residues pruned to eliminate duplicates Z: 13 12.956 1.805 0.648 0.522 0.917 0.250 N 1.342 Z: 11 13.387 1.832 0.790 0.565 0.900 0.400 N 1.347 11 residues pruned to eliminate duplicates Z: 9 12.412 1.955 0.492 0.527 1.000 0.500 CA 1.465 9 residues pruned to eliminate duplicates Z: 11 7.679 1.839 0.120 0.497 0.800 0.300 CA 1.478 11 residues pruned to eliminate duplicates Z: 12 7.505 1.803 0.394 0.410 0.727 0.273 N 1.360 12 residues pruned to eliminate duplicates Z: 12 9.653 1.784 0.467 0.581 0.818 0.455 N 1.258 12 residues pruned to eliminate duplicates Z: 11 12.186 1.870 0.659 0.570 0.900 0.400 N 1.289 11 residues pruned to eliminate duplicates Z: 11 9.410 1.844 0.618 0.516 0.700 0.400 CB 1.402 11 residues pruned to eliminate duplicates Z: 9 4.939 1.669 0.705 0.428 0.625 0.250 CA 1.058 9 residues pruned to eliminate duplicates Z: 11 13.466 1.917 0.772 0.631 0.800 0.500 CB 1.386 11 residues pruned to eliminate duplicates Z: 8 4.266 1.468 0.654 0.599 1.000 0.714 CB 0.604 Z: 6 5.163 1.551 0.791 0.688 0.800 0.400 CB 0.875 6 residues pruned to eliminate duplicates Z: 6 3.620 1.525 0.581 0.434 0.800 0.600 CA 0.899 5 residues pruned to eliminate duplicates Z: 7 5.451 1.752 0.526 0.543 0.667 0.333 CB 1.197 9 residues pruned to eliminate duplicates Z: 8 5.325 1.531 0.304 0.578 1.000 0.429 CB 0.935 Z: 6 4.558 1.865 0.076 0.539 0.800 0.600 CB 1.223 6 residues pruned to eliminate duplicates Z: 11 3.435 1.540 0.184 0.289 0.800 0.400 CB 0.943 8 residues pruned to eliminate duplicates Z: 7 2.506 1.465 0.626 0.510 0.667 0.333 CB 0.638 7 residues pruned to eliminate duplicates Z: 6 2.189 1.711 0.115 0.558 0.800 0.800 CB 0.606 6 residues pruned to eliminate duplicates Z: 9 9.373 1.755 0.242 0.508 1.000 0.375 CB 1.508 18 residues pruned to eliminate duplicates Z: 8 7.455 1.713 0.471 0.555 1.000 0.286 CB 1.060 8 residues pruned to eliminate duplicates Z: 9 5.464 1.588 0.067 0.603 1.000 0.500 CB 1.033 9 residues pruned to eliminate duplicates Z: 13 8.262 1.556 0.388 0.629 0.833 0.417 CB 1.174 18 residues pruned to eliminate duplicates Z: 11 8.661 1.479 0.588 0.809 0.800 0.400 CB 1.114 11 residues pruned to eliminate duplicates Z: 10 8.462 1.617 0.309 0.681 1.000 0.556 CA 1.128 10 residues pruned to eliminate duplicates Z: 9 3.616 1.492 0.554 0.418 0.875 0.375 CA 0.686 9 residues pruned to eliminate duplicates Z: 13 5.779 1.675 0.139 0.425 0.833 0.333 CA 1.134 13 residues pruned to eliminate duplicates Z: 9 2.915 1.627 0.097 0.509 0.750 0.625 CA 0.763 9 residues pruned to eliminate duplicates Z: 9 3.316 1.693 0.003 0.483 0.750 0.500 CA 0.936 Z: 9 15.637 1.879 0.608 0.873 1.000 0.500 CA 1.333 9 residues pruned to eliminate duplicates Z: 10 9.251 1.820 0.552 0.778 0.778 0.444 CA 1.099 10 residues pruned to eliminate duplicates Z: 9 12.773 1.712 0.566 0.710 1.000 0.750 CA 1.392 9 residues pruned to eliminate duplicates Z: 10 14.825 1.908 0.630 0.822 1.000 0.778 CB 1.202 10 residues pruned to eliminate duplicates Z: 8 14.128 1.965 0.702 0.830 0.857 0.571 CB 1.401 8 residues pruned to eliminate duplicates Z: 9 21.058 1.911 1.177 0.842 1.000 0.625 CA 1.334 9 residues pruned to eliminate duplicates Z: 8 16.843 1.954 0.916 0.743 1.000 0.571 CB 1.368 8 residues pruned to eliminate duplicates Z: 21 19.742 2.059 0.656 0.548 0.850 0.600 CB 1.454 21 residues pruned to eliminate duplicates Z: 22 18.676 1.995 0.370 0.594 0.952 0.524 N 1.431 22 residues pruned to eliminate duplicates Z: 19 16.291 2.047 0.321 0.614 0.889 0.667 CB 1.434 19 residues pruned to eliminate duplicates Z: 21 26.313 2.213 0.518 0.753 0.900 0.700 CB 1.553 21 residues pruned to eliminate duplicates Z: 17 13.283 2.035 0.335 0.570 0.812 0.438 N 1.406 17 residues pruned to eliminate duplicates Z: 15 19.463 2.284 0.120 0.798 1.000 0.714 CB 1.566 15 residues pruned to eliminate duplicates Z: 16 27.545 2.320 0.524 0.734 1.000 0.667 CB 1.629 16 residues pruned to eliminate duplicates Z: 18 19.151 2.244 0.390 0.610 0.824 0.529 CB 1.628 18 residues pruned to eliminate duplicates Z: 17 28.145 2.309 0.586 0.707 0.938 0.438 CB 1.698 17 residues pruned to eliminate duplicates Z: 16 25.400 2.370 0.506 0.741 0.933 0.467 CB 1.587 16 residues pruned to eliminate duplicates Z: 17 28.691 2.277 0.590 0.779 0.938 0.500 CB 1.651 17 residues pruned to eliminate duplicates Z: 17 29.336 2.348 0.602 0.798 0.938 0.562 CB 1.603 17 residues pruned to eliminate duplicates Z: 21 23.729 2.127 0.667 0.649 0.850 0.500 CB 1.532 21 residues pruned to eliminate duplicates Z: 18 36.144 2.309 0.901 0.793 0.941 0.353 CB 1.641 27 residues pruned to eliminate duplicates Z: 18 34.593 2.294 0.698 0.843 0.941 0.529 CB 1.705 17 residues pruned to eliminate duplicates Z: 19 36.566 2.289 0.811 0.841 0.944 0.556 CB 1.641 19 residues pruned to eliminate duplicates Z: 19 32.876 2.315 0.682 0.833 0.889 0.722 CB 1.679 19 residues pruned to eliminate duplicates Z: 24 27.320 2.157 0.633 0.686 0.913 0.435 CB 1.493 24 residues pruned to eliminate duplicates Z: 20 33.577 2.262 0.732 0.783 0.947 0.474 CB 1.617 20 residues pruned to eliminate duplicates Z: 18 32.819 2.323 0.707 0.818 0.882 0.412 CB 1.727 18 residues pruned to eliminate duplicates Z: 7 6.198 1.724 0.519 0.441 0.833 0.500 CB 1.233 6 residues pruned to eliminate duplicates Z: 13 10.729 1.813 0.249 0.616 0.833 0.583 CA 1.472 12 residues pruned to eliminate duplicates Z: 13 12.646 1.660 0.344 0.746 1.000 0.750 CA 1.313 13 residues pruned to eliminate duplicates Z: 6 4.761 1.723 0.412 0.246 0.800 0.400 N 1.466 6 residues pruned to eliminate duplicates Z: 15 14.003 1.810 0.268 0.658 0.929 0.643 CA 1.516 28 residues pruned to eliminate duplicates Z: 9 8.489 1.742 0.325 0.820 0.875 0.625 CA 1.125 9 residues pruned to eliminate duplicates Z: 20 13.651 1.842 0.447 0.400 0.895 0.368 N 1.459 17 residues pruned to eliminate duplicates Z: 8 11.468 1.778 0.683 0.750 1.000 0.571 CA 1.159 8 residues pruned to eliminate duplicates Z: 11 11.144 1.899 0.718 0.493 0.800 0.500 CA 1.360 11 residues pruned to eliminate duplicates Z: 18 9.637 1.785 0.537 0.360 0.706 0.294 N 1.403 24 residues pruned to eliminate duplicates Z: 14 13.595 1.780 0.562 0.554 1.000 0.615 CA 1.288 14 residues pruned to eliminate duplicates Z: 12 9.670 1.927 0.225 0.473 0.909 0.455 N 1.397 12 residues pruned to eliminate duplicates Z: 13 7.571 1.907 0.490 0.299 0.667 0.250 CB 1.444 10 residues pruned to eliminate duplicates Z: 6 3.761 1.586 0.807 0.293 0.600 0.400 CA 1.233 6 residues pruned to eliminate duplicates Z: 14 4.964 1.918 0.256 0.208 0.538 0.231 CA 1.501 14 residues pruned to eliminate duplicates Z: 6 3.338 1.608 0.673 0.294 0.600 0.000 CA 1.165 8 residues pruned to eliminate duplicates Z: 8 3.375 1.640 0.371 0.257 0.571 0.143 O 1.312 6 residues pruned to eliminate duplicates Z: 6 14.486 2.069 0.759 0.810 1.000 0.600 CB 1.359 5 residues pruned to eliminate duplicates Z: 7 8.154 1.939 0.135 0.857 1.000 1.000 CB 1.115 7 residues pruned to eliminate duplicates Z: 8 12.208 1.953 0.364 0.627 1.000 1.000 CB 1.537 6 residues pruned to eliminate duplicates Z: 6 7.972 1.810 0.422 0.478 1.000 1.000 C 1.416 6 residues pruned to eliminate duplicates Z: 9 5.318 1.666 0.265 0.357 0.875 0.625 CB 1.190 9 residues pruned to eliminate duplicates Z: 9 5.758 1.674 0.142 0.540 1.000 0.750 CB 1.024 9 residues pruned to eliminate duplicates Z: 9 9.059 1.750 0.447 0.589 1.000 0.375 CB 1.161 9 residues pruned to eliminate duplicates Z: 12 10.579 1.670 0.523 0.761 0.909 0.727 CB 1.094 6 residues pruned to eliminate duplicates Z: 7 12.257 1.763 0.719 0.826 1.000 0.667 CB 1.245 7 residues pruned to eliminate duplicates Z: 10 5.810 1.728 0.147 0.570 0.778 0.222 CB 1.174 10 residues pruned to eliminate duplicates Z: 10 7.692 1.662 0.596 0.587 1.000 0.778 CB 0.889 10 residues pruned to eliminate duplicates Z: 7 12.122 1.918 0.591 0.799 1.000 0.667 CB 1.249 9 residues pruned to eliminate duplicates Z: 10 12.590 1.648 0.788 0.781 1.000 0.556 N 1.111 8 residues pruned to eliminate duplicates Z: 9 12.909 1.763 0.493 0.827 1.000 0.625 N 1.308 9 residues pruned to eliminate duplicates Z: 10 6.542 1.754 0.575 0.626 0.667 0.444 CB 1.051 10 residues pruned to eliminate duplicates Z: 9 5.002 1.687 0.502 0.662 0.750 0.250 CB 0.801 9 residues pruned to eliminate duplicates 193 residues left after pruning, divided into chains as follows: A: 11 B: 9 C: 7 D: 6 E: 8 F: 19 G: 14 H: 14 I: 8 J: 6 K: 7 L: 15 M: 9 N: 19 O: 21 P: 8 Q: 12 CC for partial structure against native data = 16.10 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.482, Connect. = 0.639 for dens.mod. cycle 1 = 0.300, Contrast = 0.546, Connect. = 0.665 for dens.mod. cycle 2 = 0.300, Contrast = 0.588, Connect. = 0.702 for dens.mod. cycle 3 = 0.300, Contrast = 0.584, Connect. = 0.710 for dens.mod. cycle 4 = 0.300, Contrast = 0.579, Connect. = 0.715 for dens.mod. cycle 5 = 0.300, Contrast = 0.574, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.571, Connect. = 0.721 for dens.mod. cycle 7 = 0.300, Contrast = 0.568, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.566, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.564, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3322 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 587 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 4.442 1.960 0.624 0.312 0.375 0.250 N 1.621 B: 18 22.678 2.060 0.722 0.773 0.824 0.647 CB 1.479 C: 18 32.496 2.246 0.483 0.895 1.000 0.824 CA 1.696 18 residues pruned to eliminate duplicates D: 18 29.832 2.186 0.548 0.865 0.941 0.765 CB 1.664 E: 10 13.853 1.886 0.485 0.819 0.889 0.778 CA 1.406 10 residues pruned to eliminate duplicates F: 11 7.616 2.173 0.049 0.318 1.000 0.600 CB 1.291 G: 19 25.107 2.252 0.265 0.897 0.944 0.778 CB 1.575 19 residues pruned to eliminate duplicates H: 8 12.736 2.106 0.188 0.850 0.857 0.857 CA 1.663 8 residues pruned to eliminate duplicates I: 18 25.958 2.201 0.474 0.870 0.941 0.765 CB 1.505 18 residues pruned to eliminate duplicates J: 20 26.097 2.113 0.749 0.822 0.842 0.632 CB 1.456 20 residues pruned to eliminate duplicates K: 20 37.526 2.158 0.858 0.879 1.000 0.684 CA 1.557 18 residues pruned to eliminate duplicates L: 14 27.734 2.231 0.527 0.836 0.923 0.846 CB 1.831 14 residues pruned to eliminate duplicates M: 7 5.446 1.849 0.114 0.629 0.667 0.667 CA 1.435 N: 8 9.256 1.829 0.395 0.693 0.714 0.571 CB 1.608 O: 6 6.005 1.930 0.163 0.771 1.000 0.600 CB 0.941 P: 20 32.179 2.165 0.727 0.836 0.947 0.789 CA 1.560 20 residues pruned to eliminate duplicates Q: 19 37.659 2.167 0.864 0.869 1.000 0.722 CB 1.605 19 residues pruned to eliminate duplicates R: 6 5.019 1.827 0.716 0.405 0.600 0.600 CB 1.320 6 residues pruned to eliminate duplicates S: 13 20.917 2.187 0.430 0.851 0.833 0.500 CA 1.715 13 residues pruned to eliminate duplicates T: 11 16.777 1.972 0.594 0.872 1.000 0.700 CB 1.230 8 residues pruned to eliminate duplicates U: 6 3.605 1.511 0.174 0.715 0.800 0.600 O 0.935 V: 23 25.564 1.966 0.703 0.713 0.909 0.545 CB 1.475 17 residues pruned to eliminate duplicates W: 19 24.804 2.185 0.706 0.776 0.889 0.556 CB 1.383 19 residues pruned to eliminate duplicates X: 10 19.298 2.220 0.795 0.829 0.889 0.778 CA 1.366 10 residues pruned to eliminate duplicates Y: 13 18.061 1.789 0.901 0.837 0.917 0.750 N 1.252 10 residues pruned to eliminate duplicates Z: 19 35.679 2.243 0.662 0.877 1.000 0.667 CB 1.639 19 residues pruned to eliminate duplicates Z: 17 28.422 2.182 0.551 0.868 0.938 0.625 CA 1.637 17 residues pruned to eliminate duplicates Z: 21 26.990 2.063 0.615 0.841 0.900 0.600 CB 1.501 21 residues pruned to eliminate duplicates Z: 9 9.520 1.996 0.523 0.753 0.875 0.750 CB 1.010 Z: 9 8.342 1.924 -0.053 0.763 0.875 0.500 CB 1.464 9 residues pruned to eliminate duplicates Z: 16 29.012 2.328 0.520 0.831 0.867 0.333 CA 1.835 16 residues pruned to eliminate duplicates Z: 12 22.928 2.072 0.768 0.838 0.909 0.727 CB 1.552 12 residues pruned to eliminate duplicates Z: 19 27.784 2.257 0.632 0.870 0.889 0.611 CB 1.460 19 residues pruned to eliminate duplicates Z: 11 12.588 2.197 0.505 0.751 0.700 0.500 CB 1.375 11 residues pruned to eliminate duplicates Z: 18 22.412 2.092 0.466 0.824 0.882 0.706 CA 1.517 18 residues pruned to eliminate duplicates Z: 16 28.995 2.235 0.952 0.792 0.800 0.467 CA 1.661 16 residues pruned to eliminate duplicates Z: 18 29.877 2.208 0.745 0.878 0.824 0.706 CB 1.657 18 residues pruned to eliminate duplicates Z: 6 2.420 1.841 0.105 0.294 0.800 0.600 CB 0.837 Z: 19 36.247 2.273 0.628 0.860 1.000 0.778 CA 1.697 19 residues pruned to eliminate duplicates Z: 19 37.421 2.239 0.757 0.882 1.000 0.833 CB 1.622 19 residues pruned to eliminate duplicates Z: 7 6.803 1.832 0.489 0.652 0.667 0.333 CB 1.326 Z: 8 3.717 1.894 0.458 0.508 0.571 0.286 CB 0.883 Z: 13 17.325 2.218 0.421 0.830 0.917 0.667 CA 1.302 13 residues pruned to eliminate duplicates Z: 11 6.804 1.694 0.124 0.728 0.900 0.400 CB 1.022 Z: 7 7.071 1.666 0.029 0.863 1.000 0.500 CA 1.236 Z: 13 24.586 2.314 0.853 0.780 0.833 0.667 CA 1.552 13 residues pruned to eliminate duplicates Z: 7 5.608 1.915 0.025 0.429 0.833 0.667 O 1.507 7 residues pruned to eliminate duplicates Z: 20 27.827 2.066 0.671 0.748 0.895 0.789 CB 1.656 20 residues pruned to eliminate duplicates Z: 18 15.286 2.008 0.332 0.777 0.882 0.647 CB 1.230 18 residues pruned to eliminate duplicates Z: 7 6.386 1.790 0.546 0.372 0.833 0.333 CB 1.296 Z: 11 10.216 1.731 1.004 0.517 0.800 0.400 C 1.144 Z: 17 30.380 2.300 0.591 0.880 0.875 0.688 CB 1.719 17 residues pruned to eliminate duplicates Z: 14 7.227 1.835 0.163 0.333 1.000 0.462 CB 1.127 12 residues pruned to eliminate duplicates Z: 7 9.243 1.776 0.821 0.688 0.833 0.333 CB 1.178 7 residues pruned to eliminate duplicates Z: 19 33.590 2.218 0.578 0.891 1.000 0.611 CB 1.626 25 residues pruned to eliminate duplicates Z: 6 3.031 1.650 0.597 0.799 0.800 0.600 CB 0.495 Z: 6 2.147 1.515 0.295 0.244 0.800 0.200 CB 0.822 Z: 7 3.530 1.733 -0.152 0.549 0.833 0.500 CB 1.122 Z: 15 35.364 2.330 0.825 0.902 1.000 0.429 CB 1.585 15 residues pruned to eliminate duplicates Z: 15 22.944 2.323 0.231 0.857 0.929 0.786 CB 1.702 15 residues pruned to eliminate duplicates Z: 6 6.663 1.804 0.283 0.859 1.000 0.800 CB 0.947 Z: 8 10.352 1.907 0.977 0.703 0.857 0.571 CB 1.006 5 residues pruned to eliminate duplicates Z: 7 7.532 1.710 0.817 0.509 1.000 0.167 CB 0.981 Z: 14 18.396 1.824 0.708 0.853 0.923 0.692 CB 1.312 14 residues pruned to eliminate duplicates Z: 6 4.902 1.643 0.566 0.670 0.800 0.800 CB 0.910 Z: 7 3.663 1.754 0.333 0.748 0.833 0.667 CB 0.615 7 residues pruned to eliminate duplicates Z: 8 4.069 1.662 0.401 0.429 0.714 0.286 CB 0.995 8 residues pruned to eliminate duplicates Z: 20 30.746 2.137 0.687 0.833 0.895 0.579 CB 1.641 20 residues pruned to eliminate duplicates Z: 6 3.901 1.466 0.726 0.598 1.000 1.000 CB 0.628 6 residues pruned to eliminate duplicates Z: 7 7.975 1.915 0.635 0.770 1.000 0.833 CB 0.818 Z: 12 16.548 2.239 0.256 0.779 1.000 0.909 CA 1.387 12 residues pruned to eliminate duplicates Z: 11 4.731 1.521 0.669 0.291 0.700 0.200 CB 1.065 Z: 14 13.454 1.706 0.924 0.844 0.923 0.462 CB 0.917 14 residues pruned to eliminate duplicates Z: 7 5.222 1.751 0.595 0.406 0.667 0.667 CA 1.265 Z: 12 6.384 1.648 0.205 0.725 0.636 0.455 N 1.244 Z: 7 5.100 1.646 0.940 0.250 0.833 0.500 N 1.043 Z: 9 4.900 1.628 0.612 0.757 0.625 0.625 N 0.840 3 residues pruned to eliminate duplicates Z: 13 15.285 1.937 0.752 0.805 0.833 0.500 CB 1.195 15 residues pruned to eliminate duplicates Z: 7 4.192 1.539 0.019 0.724 0.833 0.667 CB 1.071 Z: 19 29.419 2.063 0.633 0.783 0.944 0.667 CA 1.699 19 residues pruned to eliminate duplicates Z: 6 2.101 1.514 0.061 0.699 0.600 0.400 N 0.813 6 residues pruned to eliminate duplicates Z: 8 2.730 1.688 0.511 0.303 0.571 0.286 N 0.881 Z: 6 4.570 1.622 0.202 0.775 0.800 0.600 CB 1.028 Z: 7 5.535 1.924 0.052 0.769 1.000 0.833 CB 0.880 6 residues pruned to eliminate duplicates Z: 8 3.960 1.792 0.899 0.200 0.429 0.286 N 1.466 Z: 12 5.083 1.827 0.215 0.212 0.727 0.273 CB 1.334 12 residues pruned to eliminate duplicates Z: 6 2.460 1.392 -0.187 0.615 0.800 0.800 O 1.089 Z: 11 5.011 1.699 0.608 0.147 0.700 0.300 CB 1.282 11 residues pruned to eliminate duplicates Z: 18 30.539 2.258 0.468 0.825 1.000 0.588 CA 1.686 18 residues pruned to eliminate duplicates Z: 12 9.819 1.763 0.515 0.560 0.727 0.545 CB 1.438 12 residues pruned to eliminate duplicates Z: 19 32.658 2.234 0.664 0.873 1.000 0.611 CB 1.508 19 residues pruned to eliminate duplicates Z: 17 27.710 2.217 0.414 0.866 0.938 0.562 CA 1.725 17 residues pruned to eliminate duplicates Z: 6 3.788 1.383 0.875 0.625 0.800 0.600 N 0.726 Z: 6 5.209 1.311 0.749 0.618 1.000 0.400 CB 0.909 6 1.786 1.258 0.483 0.353 0.600 0.400 CB 0.836 ? Z: 11 4.559 1.997 0.003 0.280 0.800 0.400 CB 1.154 11 residues pruned to eliminate duplicates Z: 8 9.634 1.722 0.589 0.692 1.000 0.429 CB 1.117 6 1.493 1.440 0.715 0.298 0.600 0.600 CB 0.564 ? Z: 9 3.197 1.092 1.089 0.207 0.750 0.375 CB 0.934 6 1.785 1.307 0.824 0.456 0.800 0.600 CB 0.438 ? Z: 6 3.267 1.557 0.358 0.316 0.800 0.400 CB 1.058 Z: 7 2.517 1.321 0.296 0.270 0.833 0.500 N 0.935 Z: 8 3.729 1.415 0.486 0.312 0.714 0.571 C 1.156 Z: 6 4.545 1.535 0.398 0.744 0.600 0.400 CB 1.268 7 1.610 1.782 -0.150 0.083 0.500 0.333 C 1.488 ? Z: 12 3.903 1.734 0.578 0.134 0.636 0.273 CB 1.067 12 residues pruned to eliminate duplicates Z: 7 2.158 1.564 0.117 0.254 0.500 0.500 N 1.339 Z: 9 15.776 1.987 0.370 0.765 1.000 0.875 O 1.619 9 residues pruned to eliminate duplicates Z: 9 3.917 1.371 0.459 0.238 1.000 0.625 CB 0.938 Z: 6 2.305 1.705 0.255 0.296 0.600 0.600 CA 1.008 6 residues pruned to eliminate duplicates Z: 9 8.809 1.557 0.945 0.627 1.000 0.250 CB 0.912 Z: 8 2.868 1.465 0.326 0.340 0.857 0.429 CB 0.775 Z: 6 2.084 1.668 0.063 0.301 0.600 0.400 CB 1.093 Z: 6 2.958 1.380 0.260 0.706 1.000 1.000 N 0.631 Z: 13 3.723 1.670 0.197 0.262 0.750 0.417 CB 0.940 Z: 15 17.894 1.841 0.966 0.606 0.929 0.429 CA 1.287 15 residues pruned to eliminate duplicates Z: 10 5.689 1.337 0.911 0.434 0.889 0.667 N 0.894 8 1.812 1.340 0.140 0.241 0.571 0.429 N 1.058 ? Z: 14 16.108 2.051 0.919 0.529 0.692 0.462 N 1.594 14 residues pruned to eliminate duplicates Z: 13 12.957 1.884 0.761 0.766 0.833 0.750 CB 1.068 13 residues pruned to eliminate duplicates Z: 7 3.874 1.143 0.472 0.629 1.000 0.333 O 0.833 Z: 7 2.777 1.917 0.582 0.453 0.333 0.167 N 1.178 7 residues pruned to eliminate duplicates Z: 12 3.517 1.476 0.402 0.315 0.636 0.364 CB 0.988 Z: 7 5.143 1.155 0.474 0.712 1.000 0.667 C 1.017 Z: 11 7.657 1.592 0.311 0.740 0.800 0.600 CB 1.169 11 residues pruned to eliminate duplicates Z: 6 2.422 1.300 0.607 0.666 0.800 0.600 CB 0.556 6 residues pruned to eliminate duplicates Z: 11 3.847 1.400 0.710 0.235 0.700 0.400 C 0.988 Z: 7 6.022 1.503 0.561 0.404 1.000 0.500 N 1.158 Z: 6 6.733 1.950 0.528 0.686 0.600 0.400 CB 1.421 6 residues pruned to eliminate duplicates Z: 13 9.924 1.659 0.252 0.608 0.917 0.500 CA 1.358 7 residues pruned to eliminate duplicates Z: 6 2.557 1.238 0.365 0.554 0.800 0.600 CB 0.803 Z: 12 7.727 1.647 0.692 0.335 0.818 0.364 CA 1.224 12 residues pruned to eliminate duplicates Z: 7 2.351 1.238 0.210 0.436 0.833 0.500 CA 0.821 Z: 8 8.932 1.798 0.354 0.750 0.857 0.429 CB 1.295 10 residues pruned to eliminate duplicates 6 1.778 1.369 0.288 0.460 0.800 0.400 N 0.587 ? Z: 6 12.158 2.153 0.154 0.857 1.000 0.800 CB 1.613 7 residues pruned to eliminate duplicates 6 1.298 1.124 0.076 0.384 0.800 0.600 O 0.678 ? Z: 9 3.357 1.554 0.332 0.154 0.750 0.625 CB 1.169 Z: 6 8.592 1.901 1.107 0.714 0.800 0.400 N 0.988 6 residues pruned to eliminate duplicates 6 1.804 1.530 -0.148 0.255 0.800 0.400 N 1.024 ? Z: 11 11.969 1.710 0.347 0.809 0.900 0.600 N 1.395 10 residues pruned to eliminate duplicates 6 1.213 1.260 0.452 0.295 0.600 0.400 N 0.622 ? Z: 12 4.068 1.588 0.279 0.522 0.636 0.455 CB 0.929 6 residues pruned to eliminate duplicates Z: 6 4.378 1.658 0.501 0.812 0.600 0.400 CB 1.000 Z: 9 8.303 1.945 0.396 0.617 0.875 0.625 CB 1.107 9 residues pruned to eliminate duplicates Z: 8 2.892 1.559 0.223 0.212 0.714 0.286 CB 1.128 10 1.133 1.768 0.859 0.380 0.667 0.333 CB 0.196 ? Z: 8 3.189 1.434 0.399 0.384 0.714 0.286 CB 0.951 Z: 6 3.554 1.207 0.380 0.710 0.800 0.600 C 0.986 Z: 7 3.601 1.671 0.200 0.411 1.000 0.333 CB 0.805 6 residues pruned to eliminate duplicates Z: 11 23.481 2.090 0.649 0.778 1.000 0.500 CB 1.686 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 10.449 2.139 0.506 0.285 0.900 0.300 CB 1.452 10 residues pruned to eliminate duplicates Z: 8 7.569 1.856 0.386 0.628 0.714 0.286 CA 1.381 7 residues pruned to eliminate duplicates Z: 7 6.881 1.807 0.402 0.686 0.833 0.333 N 1.123 7 residues pruned to eliminate duplicates Z: 8 4.719 1.757 0.264 0.660 0.857 0.286 CB 0.808 8 residues pruned to eliminate duplicates Z: 8 7.473 1.572 0.829 0.578 0.857 0.429 CB 1.063 9 residues pruned to eliminate duplicates Z: 8 8.585 1.799 1.199 0.592 0.714 0.714 CB 1.051 8 residues pruned to eliminate duplicates Z: 9 5.018 1.668 0.502 0.530 0.625 0.375 N 1.101 9 residues pruned to eliminate duplicates Z: 6 4.832 1.609 0.704 0.620 0.600 0.400 CB 1.173 6 residues pruned to eliminate duplicates Z: 6 4.060 1.466 0.409 0.257 1.000 0.600 CA 1.161 Z: 8 3.473 1.135 0.651 0.521 1.000 0.429 CA 0.686 5 residues pruned to eliminate duplicates Z: 8 3.552 1.248 0.603 0.487 0.714 0.571 CA 0.952 8 residues pruned to eliminate duplicates Z: 6 6.646 1.570 0.742 0.608 0.800 0.600 CB 1.227 Z: 8 6.328 1.674 0.133 0.800 1.000 0.571 CB 0.970 7 residues pruned to eliminate duplicates Z: 8 5.275 1.617 0.088 0.691 0.857 0.571 N 1.110 8 residues pruned to eliminate duplicates Z: 8 6.734 1.616 0.451 0.657 0.857 0.571 N 1.094 8 residues pruned to eliminate duplicates Z: 8 6.592 1.798 0.242 0.811 1.000 0.714 CB 0.851 8 residues pruned to eliminate duplicates Z: 19 11.579 1.633 0.448 0.596 0.889 0.556 CA 1.186 18 residues pruned to eliminate duplicates Z: 20 34.339 2.225 0.647 0.825 1.000 0.474 CA 1.623 20 residues pruned to eliminate duplicates Z: 28 16.830 1.738 0.637 0.504 0.852 0.333 CB 1.332 28 residues pruned to eliminate duplicates Z: 13 25.349 2.112 0.761 0.712 0.917 0.333 CB 1.771 13 residues pruned to eliminate duplicates Z: 15 14.576 1.892 0.792 0.499 0.786 0.143 CB 1.464 15 residues pruned to eliminate duplicates Z: 9 12.687 2.068 0.235 0.699 0.875 0.250 CA 1.675 9 residues pruned to eliminate duplicates Z: 20 16.807 1.981 0.555 0.481 0.895 0.158 CB 1.427 20 residues pruned to eliminate duplicates Z: 14 22.634 2.069 0.687 0.644 0.923 0.154 C 1.703 14 residues pruned to eliminate duplicates Z: 18 25.426 2.254 0.600 0.789 0.824 0.588 CB 1.612 18 residues pruned to eliminate duplicates Z: 18 30.531 2.252 0.717 0.770 0.941 0.412 CB 1.603 18 residues pruned to eliminate duplicates Z: 19 27.136 2.175 0.556 0.713 0.944 0.444 CA 1.650 19 residues pruned to eliminate duplicates Z: 16 18.704 2.228 0.426 0.499 0.867 0.333 CA 1.755 16 residues pruned to eliminate duplicates Z: 13 19.419 2.199 0.780 0.528 0.833 0.417 N 1.672 13 residues pruned to eliminate duplicates Z: 16 20.203 2.124 0.909 0.601 0.733 0.600 N 1.594 16 residues pruned to eliminate duplicates Z: 15 16.772 2.176 0.635 0.469 0.786 0.214 CA 1.655 15 residues pruned to eliminate duplicates Z: 12 21.869 2.171 0.890 0.738 0.818 0.636 CB 1.587 12 residues pruned to eliminate duplicates Z: 18 25.619 2.154 1.011 0.596 0.824 0.647 CB 1.589 18 residues pruned to eliminate duplicates Z: 19 35.217 2.248 0.764 0.844 0.944 0.556 CB 1.650 19 residues pruned to eliminate duplicates Z: 9 4.183 1.759 0.631 0.389 0.625 0.375 N 0.927 9 residues pruned to eliminate duplicates Z: 12 12.303 1.978 0.668 0.721 0.818 0.455 CB 1.125 12 residues pruned to eliminate duplicates Z: 8 3.684 1.796 0.667 0.514 0.571 0.286 N 0.803 8 residues pruned to eliminate duplicates Z: 15 13.818 1.890 0.609 0.704 0.857 0.500 CB 1.176 14 residues pruned to eliminate duplicates Z: 13 15.836 1.975 0.598 0.798 0.917 0.667 CB 1.217 14 residues pruned to eliminate duplicates Z: 8 10.742 2.081 0.549 0.752 1.000 0.857 CB 1.006 8 residues pruned to eliminate duplicates Z: 9 11.782 2.088 0.446 0.741 0.875 0.625 CB 1.271 9 residues pruned to eliminate duplicates Z: 10 9.891 2.065 0.417 0.661 0.778 0.556 CB 1.249 10 residues pruned to eliminate duplicates Z: 9 11.452 2.078 0.520 0.728 0.875 0.875 CB 1.193 8 residues pruned to eliminate duplicates Z: 11 18.033 2.076 0.735 0.883 0.900 0.800 CB 1.272 12 residues pruned to eliminate duplicates Z: 7 17.345 2.230 0.858 0.842 1.000 1.000 CB 1.274 7 residues pruned to eliminate duplicates Z: 7 4.687 1.876 0.506 0.515 0.667 0.167 N 1.002 6 residues pruned to eliminate duplicates Z: 11 9.369 1.684 0.566 0.766 0.700 0.600 O 1.268 10 residues pruned to eliminate duplicates Z: 10 18.142 1.939 0.613 0.784 0.889 0.889 CA 1.694 10 residues pruned to eliminate duplicates Z: 8 15.032 2.081 0.765 0.613 0.857 0.714 N 1.620 9 residues pruned to eliminate duplicates Z: 10 18.929 1.950 0.529 0.879 1.000 0.556 CB 1.535 10 residues pruned to eliminate duplicates Z: 15 17.799 1.713 0.757 0.807 0.929 0.786 CB 1.302 15 residues pruned to eliminate duplicates Z: 6 7.220 1.993 0.605 0.625 0.800 0.600 CB 1.122 6 residues pruned to eliminate duplicates Z: 10 7.672 1.761 0.768 0.340 0.667 0.333 CB 1.466 10 residues pruned to eliminate duplicates Z: 10 13.795 2.098 0.505 0.780 0.778 0.667 CB 1.463 10 residues pruned to eliminate duplicates Z: 8 16.500 1.997 1.022 0.645 0.857 0.571 N 1.574 8 residues pruned to eliminate duplicates Z: 7 8.982 1.632 1.124 0.709 0.833 0.333 N 1.050 7 residues pruned to eliminate duplicates Z: 13 15.730 1.781 0.824 0.805 0.917 0.583 N 1.168 13 residues pruned to eliminate duplicates Z: 11 17.282 1.840 1.153 0.685 0.900 0.400 N 1.293 11 residues pruned to eliminate duplicates Z: 10 5.713 1.859 0.302 0.258 0.778 0.333 CB 1.335 10 residues pruned to eliminate duplicates Z: 7 10.529 2.218 0.564 0.578 0.667 0.333 N 1.724 7 residues pruned to eliminate duplicates Z: 9 15.783 1.879 0.749 0.698 1.000 0.375 O 1.417 9 residues pruned to eliminate duplicates Z: 7 13.033 2.133 0.518 0.719 1.000 0.667 CB 1.348 8 residues pruned to eliminate duplicates Z: 8 11.727 2.027 0.469 0.767 0.857 0.714 CB 1.370 8 residues pruned to eliminate duplicates Z: 12 6.945 1.962 0.304 0.399 0.636 0.364 N 1.431 12 residues pruned to eliminate duplicates Z: 10 4.656 1.470 0.306 0.459 0.889 0.222 CA 0.948 Z: 9 4.995 1.390 0.266 0.573 0.875 0.250 CB 1.070 Z: 6 5.139 1.611 0.075 0.516 1.000 0.600 O 1.306 6 residues pruned to eliminate duplicates Z: 10 2.879 1.539 0.494 0.322 0.556 0.444 CB 0.914 10 residues pruned to eliminate duplicates Z: 8 3.968 1.513 0.783 0.349 0.571 0.143 N 1.147 15 residues pruned to eliminate duplicates Z: 12 4.613 1.328 0.303 0.409 0.818 0.364 CB 1.081 14 residues pruned to eliminate duplicates Z: 8 4.342 1.461 0.399 0.565 0.857 0.714 CB 0.880 6 residues pruned to eliminate duplicates Z: 11 8.310 1.628 0.349 0.621 1.000 0.500 CB 1.068 9 residues pruned to eliminate duplicates Z: 7 2.548 1.233 0.680 0.634 0.833 0.500 O 0.531 7 residues pruned to eliminate duplicates Z: 7 4.367 1.482 0.399 0.463 0.833 0.500 O 1.072 Z: 6 3.960 1.394 0.370 0.610 0.800 0.400 N 1.045 5 residues pruned to eliminate duplicates Z: 11 7.197 1.540 0.337 0.678 0.800 0.400 CB 1.174 19 residues pruned to eliminate duplicates Z: 8 4.747 1.373 0.570 0.662 0.714 0.143 CA 1.003 8 residues pruned to eliminate duplicates Z: 7 5.259 1.669 0.270 0.649 0.667 0.333 O 1.323 6 residues pruned to eliminate duplicates Z: 7 6.140 1.661 0.577 0.626 0.667 0.333 CB 1.276 7 residues pruned to eliminate duplicates Z: 9 16.021 1.821 0.969 0.806 1.000 0.875 N 1.209 9 residues pruned to eliminate duplicates Z: 9 10.671 1.832 0.659 0.768 1.000 0.500 N 0.979 9 residues pruned to eliminate duplicates Z: 9 11.059 1.815 0.456 0.853 1.000 0.750 CA 1.094 9 residues pruned to eliminate duplicates Z: 10 10.061 1.841 0.399 0.724 0.889 0.333 CA 1.197 10 residues pruned to eliminate duplicates Z: 11 11.514 1.801 0.510 0.642 0.900 0.500 CA 1.302 11 residues pruned to eliminate duplicates Z: 9 13.426 1.920 0.840 0.674 0.875 0.500 CB 1.308 9 residues pruned to eliminate duplicates Z: 10 8.235 1.860 0.273 0.587 0.778 0.333 N 1.371 10 residues pruned to eliminate duplicates Z: 19 24.518 2.280 0.186 0.847 0.944 0.778 CA 1.680 19 residues pruned to eliminate duplicates Z: 16 29.273 2.309 0.666 0.765 0.867 0.733 CA 1.792 16 residues pruned to eliminate duplicates Z: 24 17.332 2.008 0.722 0.495 0.696 0.435 CB 1.510 24 residues pruned to eliminate duplicates Z: 17 23.921 2.289 0.603 0.673 0.812 0.562 CA 1.711 17 residues pruned to eliminate duplicates Z: 13 35.203 2.362 0.886 0.854 1.000 0.583 CB 1.685 13 residues pruned to eliminate duplicates Z: 16 25.686 2.247 0.658 0.761 0.933 0.533 CA 1.512 16 residues pruned to eliminate duplicates Z: 18 29.986 2.335 0.664 0.781 0.882 0.529 CB 1.655 18 residues pruned to eliminate duplicates Z: 18 29.561 2.223 0.852 0.656 0.941 0.471 CA 1.600 18 residues pruned to eliminate duplicates Z: 9 15.714 2.135 0.820 0.718 0.875 0.375 CB 1.342 9 residues pruned to eliminate duplicates Z: 19 28.500 2.158 0.832 0.678 0.944 0.444 CB 1.528 19 residues pruned to eliminate duplicates Z: 19 36.440 2.344 0.896 0.795 0.889 0.556 CB 1.678 18 residues pruned to eliminate duplicates Z: 18 34.222 2.252 0.942 0.864 0.882 0.647 CB 1.577 18 residues pruned to eliminate duplicates Z: 17 36.853 2.356 0.761 0.833 0.938 0.688 CA 1.777 17 residues pruned to eliminate duplicates Z: 19 32.900 2.317 0.747 0.785 0.889 0.389 CB 1.678 19 residues pruned to eliminate duplicates Z: 13 15.673 2.149 0.776 0.651 0.750 0.500 CB 1.373 13 residues pruned to eliminate duplicates Z: 19 27.508 2.288 0.663 0.736 0.833 0.389 CB 1.654 19 residues pruned to eliminate duplicates Z: 18 40.557 2.370 0.908 0.806 0.941 0.412 CB 1.770 18 residues pruned to eliminate duplicates Z: 7 5.467 1.749 0.324 0.448 1.000 0.500 CB 1.016 Z: 6 5.175 1.743 0.373 0.352 0.800 0.400 CA 1.419 5 residues pruned to eliminate duplicates Z: 6 4.487 1.609 0.345 0.390 0.800 0.400 O 1.303 7 residues pruned to eliminate duplicates Z: 8 5.403 1.447 0.284 0.576 0.857 0.429 C 1.191 12 residues pruned to eliminate duplicates Z: 13 13.421 1.638 0.550 0.756 0.917 0.583 N 1.325 13 residues pruned to eliminate duplicates Z: 14 4.221 1.784 0.406 0.230 0.538 0.154 CB 1.187 14 residues pruned to eliminate duplicates Z: 16 9.458 1.864 0.365 0.341 0.800 0.333 N 1.426 16 residues pruned to eliminate duplicates Z: 14 13.217 1.849 0.412 0.471 0.846 0.462 CA 1.709 14 residues pruned to eliminate duplicates Z: 13 7.325 2.015 0.307 0.202 0.667 0.250 CB 1.716 13 residues pruned to eliminate duplicates Z: 11 6.230 1.889 0.363 0.282 0.700 0.300 CA 1.399 11 residues pruned to eliminate duplicates Z: 7 11.157 2.132 0.840 0.219 0.833 0.167 N 1.939 7 residues pruned to eliminate duplicates Z: 9 7.374 1.943 0.402 0.343 0.750 0.500 CB 1.514 9 residues pruned to eliminate duplicates Z: 10 7.250 1.854 0.396 0.366 0.778 0.444 CB 1.386 10 residues pruned to eliminate duplicates Z: 13 9.549 1.855 0.615 0.349 0.750 0.333 N 1.445 13 residues pruned to eliminate duplicates Z: 21 6.634 1.720 0.411 0.219 0.650 0.250 N 1.308 21 residues pruned to eliminate duplicates Z: 12 8.214 1.999 0.332 0.310 0.727 0.364 N 1.580 12 residues pruned to eliminate duplicates Z: 14 5.655 1.893 0.327 0.256 0.615 0.231 CA 1.341 14 residues pruned to eliminate duplicates Z: 13 5.010 1.895 0.220 0.150 0.667 0.500 CA 1.443 13 residues pruned to eliminate duplicates Z: 7 3.715 1.428 0.515 0.394 0.667 0.167 O 1.176 Z: 7 9.849 2.004 0.631 0.828 1.000 0.667 CB 0.926 7 residues pruned to eliminate duplicates Z: 7 3.529 1.910 0.458 0.206 0.833 0.333 CB 0.880 3 residues pruned to eliminate duplicates Z: 10 8.446 1.895 0.312 0.561 1.000 0.667 CB 1.067 10 residues pruned to eliminate duplicates Z: 12 3.937 1.614 0.707 0.130 0.818 0.455 CB 0.836 8 residues pruned to eliminate duplicates Z: 9 9.777 1.601 0.587 0.751 1.000 0.875 N 1.087 7 residues pruned to eliminate duplicates Z: 7 9.699 1.643 0.365 0.820 1.000 0.667 N 1.338 7 residues pruned to eliminate duplicates Z: 12 5.994 1.533 0.361 0.488 0.818 0.545 N 1.071 11 residues pruned to eliminate duplicates Z: 9 10.540 1.495 0.704 0.767 1.000 0.500 CA 1.154 8 residues pruned to eliminate duplicates Z: 10 4.724 1.395 0.428 0.623 0.778 0.444 CB 0.905 10 residues pruned to eliminate duplicates Z: 8 3.973 1.641 0.443 0.463 0.571 0.429 CB 1.153 8 residues pruned to eliminate duplicates Z: 9 4.870 1.624 0.687 0.387 0.750 0.250 CB 0.945 9 residues pruned to eliminate duplicates Z: 10 4.565 1.539 0.407 0.553 0.889 0.333 CB 0.751 10 residues pruned to eliminate duplicates Z: 9 6.875 1.671 0.282 0.662 0.875 0.375 CB 1.115 9 residues pruned to eliminate duplicates 190 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 14 D: 8 E: 6 F: 20 G: 14 H: 14 I: 8 J: 17 K: 9 L: 19 M: 26 N: 11 O: 11 CC for partial structure against native data = 14.38 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.475, Connect. = 0.639 for dens.mod. cycle 1 = 0.300, Contrast = 0.542, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.583, Connect. = 0.703 for dens.mod. cycle 3 = 0.300, Contrast = 0.580, Connect. = 0.710 for dens.mod. cycle 4 = 0.300, Contrast = 0.576, Connect. = 0.715 for dens.mod. cycle 5 = 0.300, Contrast = 0.573, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.569, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.567, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.565, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.563, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3330 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 570 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.139 1.910 0.315 0.822 0.857 0.429 CB 1.346 B: 20 26.155 2.117 0.502 0.865 0.947 0.895 CB 1.458 8 residues pruned to eliminate duplicates C: 20 31.525 2.193 0.605 0.860 0.947 0.632 CB 1.595 D: 15 9.156 1.981 0.261 0.290 0.929 0.429 CB 1.334 E: 20 34.949 2.191 0.759 0.881 1.000 0.632 CB 1.507 20 residues pruned to eliminate duplicates F: 19 24.072 2.129 0.344 0.807 0.889 0.667 CB 1.707 19 residues pruned to eliminate duplicates G: 6 7.093 2.044 0.419 0.816 0.800 0.800 CB 1.039 H: 9 12.767 1.979 0.579 0.617 0.875 0.625 CB 1.477 6 residues pruned to eliminate duplicates I: 20 33.465 2.125 0.662 0.856 1.000 0.737 CA 1.604 20 residues pruned to eliminate duplicates J: 10 15.152 1.982 0.349 0.799 0.889 0.778 CB 1.636 9 residues pruned to eliminate duplicates K: 7 10.544 1.707 1.128 0.589 0.667 0.500 O 1.631 L: 7 12.332 2.084 0.617 0.594 1.000 0.667 CB 1.366 M: 8 13.815 1.978 0.865 0.755 0.857 0.429 CB 1.315 8 residues pruned to eliminate duplicates N: 19 25.635 2.139 0.362 0.843 1.000 0.611 CB 1.544 19 residues pruned to eliminate duplicates O: 6 2.803 1.990 -0.077 0.459 0.600 0.400 CB 1.187 P: 16 22.787 2.155 0.410 0.789 0.933 0.667 CA 1.610 16 residues pruned to eliminate duplicates Q: 21 26.837 1.986 0.546 0.887 0.950 0.800 CB 1.484 20 residues pruned to eliminate duplicates R: 7 6.030 1.795 0.437 0.573 0.667 0.667 CB 1.333 6 residues pruned to eliminate duplicates S: 9 11.381 2.263 0.425 0.343 0.875 0.375 CB 1.691 9 residues pruned to eliminate duplicates T: 15 27.097 2.174 0.433 0.873 1.000 0.714 CB 1.693 18 residues pruned to eliminate duplicates U: 9 12.672 2.267 0.579 0.412 0.875 0.500 N 1.568 18 residues pruned to eliminate duplicates V: 16 21.690 2.058 0.550 0.836 0.933 0.467 CB 1.408 16 residues pruned to eliminate duplicates W: 7 6.001 1.653 0.122 0.771 0.833 0.500 CB 1.247 X: 21 27.125 2.050 0.453 0.887 0.950 0.750 CB 1.546 21 residues pruned to eliminate duplicates Y: 7 7.091 1.880 0.091 0.672 1.000 0.500 O 1.204 7 residues pruned to eliminate duplicates Z: 8 11.202 1.980 0.455 0.707 0.857 0.429 O 1.420 7 residues pruned to eliminate duplicates Z: 19 24.994 2.122 0.516 0.886 0.889 0.500 CB 1.486 19 residues pruned to eliminate duplicates Z: 13 18.444 2.071 0.441 0.872 0.917 0.833 CA 1.419 13 residues pruned to eliminate duplicates Z: 19 37.850 2.224 0.985 0.875 1.000 0.611 CB 1.470 20 residues pruned to eliminate duplicates Z: 21 27.900 2.030 0.825 0.847 0.900 0.600 CB 1.388 19 residues pruned to eliminate duplicates Z: 10 3.860 1.871 0.104 0.215 0.889 0.444 CB 0.981 10 residues pruned to eliminate duplicates Z: 6 6.001 1.852 -0.113 0.844 0.800 0.800 CB 1.520 5 residues pruned to eliminate duplicates Z: 8 4.281 2.064 -0.030 0.277 0.857 0.857 CB 1.214 5 residues pruned to eliminate duplicates Z: 6 3.601 1.712 0.726 0.768 0.800 0.800 CB 0.538 Z: 7 6.578 1.987 -0.080 0.861 1.000 0.833 CB 1.079 6 residues pruned to eliminate duplicates Z: 20 31.652 2.194 0.642 0.884 1.000 0.632 CB 1.457 20 residues pruned to eliminate duplicates Z: 6 3.012 1.653 0.160 0.534 0.800 0.800 N 0.849 Z: 13 18.714 1.946 0.707 0.752 1.000 0.583 CB 1.298 13 residues pruned to eliminate duplicates Z: 20 30.266 2.213 0.506 0.844 0.947 0.737 CB 1.636 20 residues pruned to eliminate duplicates Z: 18 28.333 2.213 0.371 0.834 0.941 0.588 CB 1.803 18 residues pruned to eliminate duplicates Z: 6 7.278 1.900 0.236 0.737 0.800 0.800 CB 1.401 6 residues pruned to eliminate duplicates Z: 6 4.948 1.657 0.368 0.535 0.800 0.600 CB 1.179 6 residues pruned to eliminate duplicates Z: 8 2.239 1.866 0.317 0.299 0.286 0.286 CB 1.508 Z: 22 27.499 2.029 0.411 0.906 1.000 0.905 CB 1.490 21 residues pruned to eliminate duplicates Z: 7 4.981 1.771 0.063 0.646 0.667 0.667 C 1.414 7 residues pruned to eliminate duplicates Z: 20 36.935 2.136 0.811 0.890 1.000 0.842 CA 1.576 19 residues pruned to eliminate duplicates Z: 20 28.946 2.157 0.574 0.829 0.947 0.737 CB 1.554 20 residues pruned to eliminate duplicates Z: 9 3.356 1.918 0.303 0.186 0.625 0.250 CB 1.107 9 residues pruned to eliminate duplicates Z: 10 12.378 1.618 0.904 0.718 1.000 0.778 CA 1.100 7 residues pruned to eliminate duplicates Z: 10 14.882 1.966 0.349 0.872 1.000 0.778 CA 1.362 10 residues pruned to eliminate duplicates Z: 8 5.732 1.549 0.373 0.745 0.714 0.429 O 1.145 8 residues pruned to eliminate duplicates Z: 7 6.527 1.740 0.009 0.870 1.000 0.500 CB 1.107 8 residues pruned to eliminate duplicates Z: 7 3.107 1.415 0.498 0.337 0.667 0.333 N 1.071 Z: 19 28.670 2.243 0.376 0.868 1.000 0.722 CB 1.600 19 residues pruned to eliminate duplicates Z: 7 7.510 1.842 -0.086 0.790 1.000 1.000 CB 1.412 5 residues pruned to eliminate duplicates Z: 14 21.049 2.177 0.631 0.798 0.923 0.615 CA 1.372 14 residues pruned to eliminate duplicates Z: 7 3.290 1.659 -0.197 0.729 0.833 0.500 N 0.984 Z: 12 7.038 2.062 0.149 0.296 0.818 0.273 CB 1.376 12 residues pruned to eliminate duplicates Z: 13 12.520 1.802 0.746 0.796 0.750 0.667 N 1.182 13 residues pruned to eliminate duplicates Z: 8 5.675 1.558 0.545 0.814 0.714 0.714 N 0.950 Z: 16 9.549 1.656 0.646 0.576 0.733 0.600 CB 1.146 7 residues pruned to eliminate duplicates Z: 8 11.049 1.888 0.791 0.693 0.857 0.429 N 1.208 8 residues pruned to eliminate duplicates Z: 11 13.944 2.189 0.330 0.755 0.900 0.400 CB 1.341 11 residues pruned to eliminate duplicates Z: 6 8.083 2.136 0.323 0.425 1.000 0.400 CB 1.382 6 residues pruned to eliminate duplicates Z: 7 2.481 1.716 0.469 0.678 0.667 0.333 CB 0.511 Z: 12 8.023 1.487 0.312 0.668 0.909 0.455 CB 1.167 Z: 20 35.525 2.189 0.788 0.897 1.000 0.947 CB 1.490 20 residues pruned to eliminate duplicates Z: 18 31.124 2.263 0.422 0.928 0.941 0.824 CB 1.746 18 residues pruned to eliminate duplicates Z: 6 3.414 1.535 0.331 0.703 0.800 0.600 N 0.777 6 residues pruned to eliminate duplicates Z: 20 30.976 2.135 0.790 0.858 0.895 0.684 CA 1.530 20 residues pruned to eliminate duplicates Z: 18 29.075 1.968 0.724 0.879 1.000 0.765 CB 1.508 18 residues pruned to eliminate duplicates Z: 7 5.203 1.837 0.031 0.539 0.833 0.667 CA 1.295 7 residues pruned to eliminate duplicates Z: 10 7.295 1.664 0.557 0.723 0.778 0.778 CA 0.987 10 residues pruned to eliminate duplicates Z: 6 5.364 1.720 0.539 0.763 0.800 0.800 CB 0.897 7 residues pruned to eliminate duplicates Z: 10 8.730 1.643 0.066 0.800 1.000 0.667 CA 1.278 Z: 6 3.313 1.493 0.239 0.794 1.000 0.600 CB 0.619 Z: 7 2.463 1.487 0.382 0.239 0.667 0.500 CB 0.993 7 residues pruned to eliminate duplicates Z: 6 2.011 1.529 0.241 0.290 0.600 0.600 CB 1.000 Z: 10 10.762 1.725 0.450 0.815 0.889 0.222 CB 1.227 6 residues pruned to eliminate duplicates Z: 8 4.788 1.876 -0.043 0.475 0.857 0.857 CB 1.206 8 residues pruned to eliminate duplicates Z: 7 4.548 1.532 0.582 0.475 0.833 0.500 CB 0.943 Z: 6 4.231 1.436 0.466 0.491 0.800 0.800 CB 1.134 6 1.200 1.291 0.665 0.748 0.800 0.600 CA 0.250 ? Z: 10 12.525 1.883 0.374 0.842 0.889 0.889 N 1.353 21 residues pruned to eliminate duplicates Z: 14 6.558 1.560 0.175 0.713 0.923 0.538 CB 0.887 10 residues pruned to eliminate duplicates Z: 8 2.504 1.368 0.381 0.436 0.857 0.429 CB 0.624 Z: 7 2.506 1.485 -0.013 0.736 0.667 0.500 N 0.847 Z: 8 2.448 1.420 0.446 0.206 0.571 0.429 CB 1.117 Z: 12 14.722 2.059 0.735 0.769 0.818 0.636 CB 1.196 12 residues pruned to eliminate duplicates Z: 12 14.074 1.868 0.415 0.721 0.909 0.545 N 1.447 12 residues pruned to eliminate duplicates Z: 6 2.743 1.813 0.439 0.803 0.800 0.600 CB 0.451 Z: 8 7.750 1.963 0.297 0.473 0.714 0.571 CB 1.656 11 residues pruned to eliminate duplicates Z: 7 3.159 1.475 0.045 0.463 0.833 0.333 CB 1.043 Z: 9 10.970 1.780 0.517 0.770 0.875 0.500 CB 1.292 9 residues pruned to eliminate duplicates Z: 6 5.901 1.547 0.328 0.874 1.000 0.600 C 0.935 6 residues pruned to eliminate duplicates Z: 16 25.565 2.089 0.426 0.886 1.000 0.867 CA 1.600 17 residues pruned to eliminate duplicates Z: 21 27.228 2.040 0.650 0.757 0.900 0.550 CA 1.599 21 residues pruned to eliminate duplicates Z: 8 12.668 1.952 0.247 0.813 1.000 0.714 CB 1.498 8 residues pruned to eliminate duplicates Z: 7 8.771 1.787 0.803 0.827 0.833 0.833 O 1.005 3 residues pruned to eliminate duplicates Z: 7 4.116 1.470 0.566 0.363 0.833 0.167 O 1.015 Z: 6 6.411 1.673 0.613 0.421 1.000 0.600 CB 1.154 Z: 7 2.634 1.633 0.328 0.331 0.833 0.500 CB 0.715 Z: 7 2.211 1.310 0.658 0.339 0.667 0.000 CB 0.743 Z: 7 3.244 1.806 0.505 0.263 0.500 0.500 CB 1.277 Z: 14 4.451 1.652 0.230 0.237 0.692 0.231 CB 1.190 Z: 12 11.210 1.610 0.493 0.829 0.909 0.636 CB 1.164 12 residues pruned to eliminate duplicates Z: 17 20.193 2.138 0.260 0.846 0.938 0.750 CB 1.485 17 residues pruned to eliminate duplicates Z: 6 2.344 1.453 0.276 0.277 0.800 0.600 N 0.909 Z: 8 3.751 1.132 0.933 0.562 0.857 0.571 O 0.711 Z: 6 4.249 1.257 0.976 0.474 0.800 0.400 CB 0.982 7 1.847 1.177 0.329 0.328 0.667 0.500 N 0.873 ? Z: 8 2.448 1.395 0.676 0.263 0.571 0.286 N 0.909 Z: 9 2.888 1.285 0.298 0.388 0.750 0.625 CB 0.920 Z: 12 9.631 1.844 0.595 0.670 0.909 0.636 N 0.928 Z: 8 2.258 1.432 0.147 0.191 0.857 0.143 CB 0.877 8 residues pruned to eliminate duplicates Z: 11 13.488 1.832 0.733 0.754 1.000 0.800 CA 1.072 12 residues pruned to eliminate duplicates Z: 8 4.163 1.271 0.588 0.669 0.714 0.571 N 0.934 Z: 7 2.277 1.246 -0.047 0.344 0.833 0.333 CA 1.113 Z: 15 4.304 1.670 0.293 0.178 0.857 0.357 CB 0.916 Z: 7 12.046 1.970 0.570 0.691 0.833 0.667 CA 1.603 7 residues pruned to eliminate duplicates Z: 9 12.967 1.903 0.723 0.650 0.875 0.500 N 1.390 9 residues pruned to eliminate duplicates Z: 8 5.768 1.538 0.732 0.303 0.857 0.714 N 1.190 Z: 17 4.791 1.576 0.250 0.296 0.750 0.375 CB 1.018 17 residues pruned to eliminate duplicates Z: 12 8.216 1.791 -0.092 0.784 0.909 0.818 CB 1.306 12 residues pruned to eliminate duplicates Z: 6 3.006 1.771 0.066 0.392 0.800 0.600 CB 0.997 6 residues pruned to eliminate duplicates Z: 7 7.478 1.793 0.388 0.754 1.000 0.500 CB 0.978 7 residues pruned to eliminate duplicates Z: 15 10.423 1.995 0.305 0.330 0.857 0.500 CB 1.505 11 residues pruned to eliminate duplicates 8 1.885 1.261 0.325 0.287 0.571 0.286 CB 0.949 ? 6 1.455 1.402 0.487 0.295 0.400 0.400 CB 0.981 ? Z: 6 4.043 1.755 0.481 0.204 0.800 0.200 CA 1.235 Z: 6 2.051 1.583 0.910 0.388 0.400 0.400 N 0.854 Z: 6 2.498 1.287 0.348 0.406 0.800 0.600 N 0.888 Z: 7 2.009 1.468 0.138 0.492 0.667 0.500 CB 0.742 Z: 12 10.034 1.678 0.334 0.739 0.909 0.545 CB 1.201 11 residues pruned to eliminate duplicates Z: 8 3.860 1.298 0.469 0.406 0.857 0.714 CA 0.985 Z: 7 2.619 1.761 0.508 0.248 0.500 0.333 N 1.077 Z: 8 2.526 1.722 0.380 0.201 0.714 0.571 CB 0.802 8 residues pruned to eliminate duplicates Z: 9 4.720 1.443 0.572 0.472 0.750 0.500 N 1.010 Z: 6 2.287 1.510 0.441 0.751 0.600 0.400 CB 0.626 6 residues pruned to eliminate duplicates 8 1.976 1.223 0.200 0.369 0.714 0.571 N 0.820 ? Z: 7 4.199 1.847 0.843 0.320 0.667 0.500 CB 0.921 Z: 8 2.842 1.554 0.062 0.420 0.714 0.714 CB 0.991 Z: 6 3.636 1.220 0.818 0.680 1.000 0.400 CB 0.621 Z: 7 2.463 1.290 0.633 0.403 0.833 0.500 CB 0.634 Z: 8 15.441 2.033 1.005 0.712 0.857 0.571 CB 1.379 8 residues pruned to eliminate duplicates Z: 11 10.932 2.249 0.416 0.336 0.800 0.300 CB 1.624 11 residues pruned to eliminate duplicates Z: 7 4.677 1.938 0.031 0.195 0.833 0.667 N 1.649 7 residues pruned to eliminate duplicates Z: 14 8.228 1.483 0.144 0.676 0.923 0.462 N 1.239 14 residues pruned to eliminate duplicates Z: 6 4.628 1.468 0.865 0.475 0.800 0.600 CB 0.970 Z: 6 3.526 1.284 0.054 0.759 1.000 0.800 O 0.925 Z: 7 5.843 1.327 0.507 0.530 1.000 0.667 N 1.158 Z: 7 4.330 1.198 0.985 0.490 0.833 0.500 C 0.901 Z: 9 3.190 1.385 0.409 0.404 0.750 0.500 CA 0.852 Z: 9 5.260 1.756 0.714 0.176 0.875 0.250 CB 1.045 Using tripeptides from previous cycle as seeds Z: 6 2.688 1.457 0.185 0.466 1.000 0.200 CA 0.721 6 residues pruned to eliminate duplicates Z: 14 9.723 2.115 0.261 0.302 0.769 0.462 CB 1.638 14 residues pruned to eliminate duplicates Z: 9 5.656 2.086 0.328 0.109 0.875 0.500 CB 1.355 9 residues pruned to eliminate duplicates Z: 15 10.832 2.085 0.357 0.251 0.929 0.429 CB 1.467 15 residues pruned to eliminate duplicates Z: 8 5.281 1.858 -0.006 0.521 0.857 0.429 CB 1.234 8 residues pruned to eliminate duplicates Z: 16 8.503 2.028 0.253 0.205 0.867 0.333 CB 1.414 16 residues pruned to eliminate duplicates Z: 16 9.365 1.991 0.283 0.221 0.933 0.467 CB 1.406 15 residues pruned to eliminate duplicates Z: 7 8.690 1.693 0.965 0.697 0.833 0.333 CB 1.069 Z: 6 6.646 1.635 1.321 0.744 1.000 0.600 CB 0.630 6 residues pruned to eliminate duplicates Z: 7 6.312 1.622 0.842 0.768 1.000 0.500 CB 0.681 6 residues pruned to eliminate duplicates Z: 8 9.047 1.682 0.720 0.698 1.000 0.571 CB 0.986 8 residues pruned to eliminate duplicates Z: 8 7.651 1.681 0.682 0.693 1.000 0.429 CB 0.857 8 residues pruned to eliminate duplicates Z: 7 9.571 1.771 0.449 0.719 0.833 0.667 O 1.500 6 residues pruned to eliminate duplicates Z: 6 8.468 1.713 0.219 0.791 1.000 0.800 O 1.405 6 residues pruned to eliminate duplicates Z: 8 7.849 1.628 0.370 0.668 0.857 0.571 O 1.329 8 residues pruned to eliminate duplicates Z: 7 7.743 1.669 0.456 0.586 0.833 0.667 O 1.437 7 residues pruned to eliminate duplicates Z: 14 16.249 2.011 0.561 0.549 0.846 0.462 CB 1.617 14 residues pruned to eliminate duplicates Z: 17 12.885 1.843 0.697 0.548 0.750 0.500 CB 1.310 17 residues pruned to eliminate duplicates Z: 19 37.562 2.262 0.796 0.848 0.944 0.722 CB 1.712 20 residues pruned to eliminate duplicates Z: 20 35.115 2.126 0.824 0.851 0.947 0.789 CA 1.623 19 residues pruned to eliminate duplicates Z: 20 37.885 2.123 0.851 0.900 1.000 0.737 CB 1.580 20 residues pruned to eliminate duplicates Z: 19 31.827 2.228 0.637 0.870 0.944 0.722 CB 1.589 19 residues pruned to eliminate duplicates Z: 20 34.369 2.202 0.639 0.848 1.000 0.684 CB 1.620 20 residues pruned to eliminate duplicates Z: 20 35.058 2.115 0.848 0.812 1.000 0.579 CB 1.568 20 residues pruned to eliminate duplicates Z: 21 30.900 2.056 0.795 0.798 1.000 0.550 CB 1.443 21 residues pruned to eliminate duplicates Z: 15 18.536 2.072 0.700 0.595 0.857 0.571 CB 1.498 15 residues pruned to eliminate duplicates Z: 13 18.946 2.208 0.696 0.747 0.917 0.500 CB 1.278 13 residues pruned to eliminate duplicates Z: 11 23.742 2.252 0.854 0.780 0.900 0.700 CA 1.560 11 residues pruned to eliminate duplicates Z: 12 26.145 2.227 0.992 0.771 1.000 0.727 CA 1.398 11 residues pruned to eliminate duplicates Z: 12 25.186 2.182 0.954 0.881 1.000 1.000 CA 1.291 12 residues pruned to eliminate duplicates Z: 20 13.649 1.926 0.891 0.510 0.684 0.421 CB 1.244 20 residues pruned to eliminate duplicates Z: 15 19.834 2.168 0.718 0.620 0.857 0.643 CB 1.482 15 residues pruned to eliminate duplicates Z: 12 21.849 2.220 0.641 0.830 0.909 0.727 CA 1.496 12 residues pruned to eliminate duplicates Z: 12 22.707 2.266 0.736 0.776 0.909 0.636 CA 1.500 12 residues pruned to eliminate duplicates Z: 8 3.969 1.779 0.162 0.266 0.714 0.571 N 1.326 8 residues pruned to eliminate duplicates Z: 11 9.028 1.970 0.316 0.706 0.800 0.600 N 1.141 11 residues pruned to eliminate duplicates Z: 8 6.353 1.939 0.631 0.528 0.571 0.286 N 1.293 8 residues pruned to eliminate duplicates Z: 10 8.499 1.902 0.618 0.549 0.778 0.556 CB 1.129 10 residues pruned to eliminate duplicates Z: 13 16.928 2.017 0.682 0.825 0.917 0.750 N 1.186 11 residues pruned to eliminate duplicates Z: 9 16.485 2.036 0.603 0.814 1.000 0.750 CB 1.359 9 residues pruned to eliminate duplicates Z: 13 18.047 1.971 0.800 0.697 0.917 0.583 CB 1.339 13 residues pruned to eliminate duplicates Z: 11 16.735 1.860 0.701 0.857 1.000 0.700 CB 1.232 11 residues pruned to eliminate duplicates Z: 7 4.922 1.725 0.727 0.495 0.667 0.333 N 1.017 7 residues pruned to eliminate duplicates Z: 9 14.493 2.186 0.732 0.655 0.875 0.375 CB 1.339 9 residues pruned to eliminate duplicates Z: 7 13.995 2.165 0.545 0.831 1.000 1.000 CB 1.284 7 residues pruned to eliminate duplicates Z: 12 9.949 1.896 0.722 0.706 0.818 0.273 CB 0.931 12 residues pruned to eliminate duplicates Z: 9 13.953 2.024 0.599 0.673 0.875 0.500 N 1.486 9 residues pruned to eliminate duplicates Z: 13 17.857 1.836 0.759 0.775 0.917 0.750 CA 1.366 13 residues pruned to eliminate duplicates Z: 13 15.827 1.996 0.485 0.651 0.833 0.500 CB 1.606 13 residues pruned to eliminate duplicates Z: 12 23.337 2.066 0.822 0.771 0.909 0.727 CB 1.619 12 residues pruned to eliminate duplicates Z: 14 16.090 1.988 0.482 0.678 0.846 0.538 N 1.520 14 residues pruned to eliminate duplicates Z: 8 8.184 1.849 0.625 0.531 0.714 0.429 CA 1.398 8 residues pruned to eliminate duplicates Z: 11 9.880 1.860 0.399 0.504 0.800 0.500 CA 1.494 11 residues pruned to eliminate duplicates Z: 10 10.738 1.927 0.702 0.629 0.778 0.444 N 1.243 10 residues pruned to eliminate duplicates Z: 11 14.292 1.950 0.470 0.792 0.900 0.400 CB 1.356 11 residues pruned to eliminate duplicates Z: 15 18.633 1.828 0.780 0.792 0.929 0.429 N 1.276 14 residues pruned to eliminate duplicates Z: 13 19.952 1.858 0.737 0.846 1.000 0.583 N 1.326 13 residues pruned to eliminate duplicates Z: 15 14.981 1.745 0.720 0.810 0.857 0.500 N 1.188 15 residues pruned to eliminate duplicates Z: 8 9.024 2.088 0.465 0.640 0.714 0.429 CB 1.369 8 residues pruned to eliminate duplicates Z: 14 8.206 1.838 0.857 0.355 0.692 0.231 CB 1.128 14 residues pruned to eliminate duplicates Z: 9 8.632 2.043 0.440 0.453 0.750 0.375 CB 1.451 9 residues pruned to eliminate duplicates Z: 7 9.470 2.198 0.467 0.600 0.833 0.333 CB 1.308 7 residues pruned to eliminate duplicates Z: 7 10.259 2.140 0.461 0.555 0.833 0.167 CB 1.524 7 residues pruned to eliminate duplicates Z: 7 9.541 2.216 0.306 0.490 0.833 0.333 CB 1.631 7 residues pruned to eliminate duplicates Z: 12 3.618 1.520 0.371 0.223 0.636 0.364 N 1.138 9 residues pruned to eliminate duplicates Z: 11 7.740 1.789 0.057 0.712 0.800 0.500 CB 1.335 12 residues pruned to eliminate duplicates Z: 12 9.614 1.801 -0.005 0.719 1.000 0.545 CB 1.327 12 residues pruned to eliminate duplicates Z: 15 10.906 1.714 0.350 0.502 0.929 0.571 CB 1.355 14 residues pruned to eliminate duplicates Z: 12 11.085 1.721 0.293 0.615 1.000 0.364 CB 1.347 12 residues pruned to eliminate duplicates Z: 12 6.917 1.608 0.270 0.507 0.818 0.455 CB 1.239 12 residues pruned to eliminate duplicates Z: 9 7.873 1.702 0.311 0.476 0.875 0.250 CB 1.461 9 residues pruned to eliminate duplicates Z: 10 4.991 1.593 0.265 0.615 0.667 0.333 CA 1.110 10 residues pruned to eliminate duplicates Z: 16 10.403 1.710 0.334 0.541 0.933 0.467 CB 1.212 16 residues pruned to eliminate duplicates Z: 8 7.370 1.596 0.439 0.791 0.857 0.571 CB 1.096 8 residues pruned to eliminate duplicates Z: 20 8.335 1.668 0.354 0.437 0.684 0.263 CB 1.321 25 residues pruned to eliminate duplicates Z: 8 9.091 1.809 0.575 0.784 1.000 0.571 N 0.940 8 residues pruned to eliminate duplicates Z: 8 7.093 1.832 0.419 0.569 1.000 0.286 N 0.964 8 residues pruned to eliminate duplicates Z: 7 11.932 1.961 0.569 0.673 1.000 0.500 CA 1.350 7 residues pruned to eliminate duplicates Z: 12 10.561 1.725 0.441 0.710 0.909 0.545 CB 1.165 10 residues pruned to eliminate duplicates Z: 9 13.701 1.859 0.675 0.786 1.000 0.875 CA 1.210 10 residues pruned to eliminate duplicates Z: 10 10.271 1.728 0.992 0.780 0.889 0.556 CB 0.875 10 residues pruned to eliminate duplicates Z: 19 21.716 2.150 0.412 0.715 0.889 0.611 CB 1.560 19 residues pruned to eliminate duplicates Z: 17 20.508 2.027 0.578 0.680 0.938 0.500 N 1.449 17 residues pruned to eliminate duplicates Z: 16 10.617 1.891 0.653 0.346 0.800 0.333 CB 1.295 18 residues pruned to eliminate duplicates Z: 17 26.333 2.103 0.899 0.812 0.875 0.562 CB 1.435 17 residues pruned to eliminate duplicates Z: 17 29.249 2.184 0.673 0.801 1.000 0.688 CB 1.538 17 residues pruned to eliminate duplicates Z: 14 28.401 2.288 0.713 0.728 0.923 0.615 CA 1.772 14 residues pruned to eliminate duplicates Z: 20 22.074 2.026 0.712 0.654 0.842 0.421 N 1.502 20 residues pruned to eliminate duplicates Z: 21 21.154 2.126 0.673 0.725 0.850 0.550 CB 1.277 21 residues pruned to eliminate duplicates Z: 27 21.227 1.963 0.663 0.577 0.808 0.615 CB 1.466 25 residues pruned to eliminate duplicates Z: 22 29.353 2.022 0.747 0.844 0.905 0.524 CB 1.491 23 residues pruned to eliminate duplicates Z: 19 34.668 2.229 0.856 0.859 0.944 0.778 CB 1.539 19 residues pruned to eliminate duplicates Z: 19 24.947 2.133 0.683 0.910 0.889 0.556 CB 1.307 19 residues pruned to eliminate duplicates Z: 23 28.978 2.065 0.694 0.689 0.909 0.591 CB 1.634 23 residues pruned to eliminate duplicates Z: 16 32.439 2.310 0.640 0.859 0.933 0.533 CB 1.743 16 residues pruned to eliminate duplicates Z: 9 6.005 1.777 0.545 0.392 0.750 0.000 CB 1.157 9 residues pruned to eliminate duplicates Z: 19 22.508 2.093 0.481 0.636 0.889 0.556 CB 1.696 19 residues pruned to eliminate duplicates Z: 8 13.612 2.181 0.555 0.497 1.000 0.286 CB 1.522 8 residues pruned to eliminate duplicates Z: 6 3.462 1.787 0.142 0.377 0.600 0.400 CA 1.441 6 residues pruned to eliminate duplicates Z: 7 3.669 1.739 -0.005 0.486 0.833 0.333 CA 1.054 7 residues pruned to eliminate duplicates Z: 16 11.534 1.877 0.317 0.505 0.867 0.600 CA 1.383 19 residues pruned to eliminate duplicates Z: 15 11.017 1.577 0.400 0.701 0.929 0.643 N 1.196 15 residues pruned to eliminate duplicates Z: 8 9.485 1.844 0.300 0.627 1.000 0.571 N 1.326 9 residues pruned to eliminate duplicates Z: 11 10.382 1.807 0.246 0.674 0.900 0.400 CA 1.380 11 residues pruned to eliminate duplicates Z: 16 10.911 1.894 0.169 0.540 0.867 0.600 CA 1.413 16 residues pruned to eliminate duplicates Z: 10 10.609 1.833 0.501 0.517 0.778 0.556 N 1.626 8 residues pruned to eliminate duplicates Z: 12 9.981 1.799 0.214 0.640 0.818 0.636 CA 1.477 12 residues pruned to eliminate duplicates Z: 10 10.295 1.960 0.673 0.414 0.889 0.444 CA 1.288 10 residues pruned to eliminate duplicates Z: 8 6.115 1.847 0.023 0.538 0.857 0.286 CA 1.375 8 residues pruned to eliminate duplicates Z: 6 2.192 1.443 0.382 0.151 0.800 0.400 C 0.944 6 residues pruned to eliminate duplicates Z: 9 10.863 1.888 0.322 0.584 1.000 0.750 CA 1.420 9 residues pruned to eliminate duplicates Z: 12 6.604 1.832 0.390 0.326 0.818 0.455 CA 1.157 12 residues pruned to eliminate duplicates Z: 17 8.035 1.836 0.072 0.396 0.875 0.438 CA 1.302 17 residues pruned to eliminate duplicates Z: 17 10.927 1.802 0.456 0.488 0.750 0.375 CB 1.405 16 residues pruned to eliminate duplicates Z: 8 7.647 1.819 -0.015 0.705 1.000 0.714 CB 1.338 8 residues pruned to eliminate duplicates Z: 6 5.262 1.832 0.095 0.627 1.000 0.400 CB 1.041 6 residues pruned to eliminate duplicates Z: 6 5.500 1.786 0.260 0.716 1.000 0.600 CB 0.899 6 residues pruned to eliminate duplicates Z: 8 5.067 1.668 0.194 0.473 0.857 0.429 CB 1.153 8 residues pruned to eliminate duplicates Z: 8 2.762 1.607 -0.294 0.616 0.857 0.571 CB 0.961 8 residues pruned to eliminate duplicates Z: 8 6.568 1.700 0.040 0.717 1.000 0.571 CB 1.154 7 residues pruned to eliminate duplicates Z: 8 7.364 1.650 -0.036 0.862 1.000 0.571 CA 1.285 8 residues pruned to eliminate duplicates Z: 11 3.890 1.829 -0.121 0.240 0.800 0.600 CB 1.292 12 residues pruned to eliminate duplicates Z: 7 9.682 2.105 0.225 0.540 1.000 0.833 CB 1.475 9 residues pruned to eliminate duplicates Z: 7 5.714 1.512 0.692 0.511 0.833 0.667 CB 1.082 5 residues pruned to eliminate duplicates Z: 9 8.089 1.677 0.262 0.710 1.000 0.625 CB 1.117 8 residues pruned to eliminate duplicates Z: 8 9.907 1.698 0.374 0.700 0.857 0.714 N 1.560 7 residues pruned to eliminate duplicates Z: 9 9.917 1.568 0.461 0.847 1.000 0.875 N 1.136 10 residues pruned to eliminate duplicates Z: 9 10.153 1.526 0.627 0.775 1.000 0.625 N 1.134 9 residues pruned to eliminate duplicates Z: 9 11.627 1.533 0.748 0.854 1.000 0.750 N 1.133 8 residues pruned to eliminate duplicates Z: 8 10.122 1.625 0.619 0.649 1.000 0.714 CB 1.265 8 residues pruned to eliminate duplicates Z: 6 4.641 1.704 0.245 0.640 0.800 0.600 CB 1.073 6 residues pruned to eliminate duplicates Z: 8 6.200 1.632 0.433 0.530 0.714 0.143 N 1.362 8 residues pruned to eliminate duplicates Z: 7 3.089 1.392 0.438 0.345 0.833 0.500 C 0.895 204 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 17 D: 8 E: 7 F: 21 G: 13 H: 15 I: 21 J: 11 K: 26 L: 12 M: 10 N: 28 CC for partial structure against native data = 15.48 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.469, Connect. = 0.643 for dens.mod. cycle 1 = 0.300, Contrast = 0.533, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.581, Connect. = 0.704 for dens.mod. cycle 3 = 0.300, Contrast = 0.579, Connect. = 0.712 for dens.mod. cycle 4 = 0.300, Contrast = 0.574, Connect. = 0.717 for dens.mod. cycle 5 = 0.300, Contrast = 0.572, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.568, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.567, Connect. = 0.727 for dens.mod. cycle 8 = 0.300, Contrast = 0.565, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.564, Connect. = 0.730 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3370 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 575 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 21 27.716 2.097 0.567 0.881 0.950 0.750 CB 1.438 B: 19 26.747 2.216 0.304 0.890 1.000 0.889 CA 1.569 C: 16 9.808 2.161 0.161 0.227 0.867 0.533 CB 1.602 D: 8 9.318 1.766 0.108 0.846 0.857 0.714 C 1.561 7 residues pruned to eliminate duplicates E: 8 8.446 2.057 0.188 0.691 0.857 0.571 CB 1.280 8 residues pruned to eliminate duplicates F: 21 29.152 2.010 0.726 0.874 1.000 0.700 CB 1.368 20 residues pruned to eliminate duplicates G: 12 12.518 2.046 0.091 0.854 0.909 0.818 CB 1.373 12 residues pruned to eliminate duplicates H: 20 24.954 2.218 0.292 0.834 0.895 0.526 CA 1.674 20 residues pruned to eliminate duplicates I: 8 16.884 2.210 0.673 0.846 1.000 0.571 CB 1.282 8 residues pruned to eliminate duplicates J: 6 7.095 2.004 0.145 0.703 0.800 0.800 CA 1.437 K: 19 19.695 2.148 0.289 0.799 0.944 0.778 CB 1.367 19 residues pruned to eliminate duplicates L: 10 7.315 2.100 -0.075 0.395 1.000 0.667 CB 1.404 10 residues pruned to eliminate duplicates M: 16 29.143 2.228 0.492 0.889 1.000 0.867 CA 1.629 16 residues pruned to eliminate duplicates N: 17 9.894 1.999 0.140 0.310 0.938 0.500 CB 1.429 16 residues pruned to eliminate duplicates O: 21 35.041 2.136 0.711 0.859 1.000 0.750 CA 1.578 21 residues pruned to eliminate duplicates P: 8 7.144 1.603 0.507 0.658 0.857 0.429 CA 1.126 7 residues pruned to eliminate duplicates Q: 9 9.865 1.911 0.496 0.736 0.875 0.625 N 1.128 9 residues pruned to eliminate duplicates R: 21 34.503 2.140 0.668 0.871 1.000 0.950 CA 1.576 21 residues pruned to eliminate duplicates S: 19 26.502 2.211 0.446 0.866 0.944 0.667 CB 1.514 19 residues pruned to eliminate duplicates T: 22 25.411 1.998 0.458 0.900 1.000 0.857 CB 1.360 21 residues pruned to eliminate duplicates U: 10 5.739 1.913 0.172 0.481 0.889 0.556 CB 0.978 V: 7 7.754 1.592 0.407 0.757 1.000 0.833 CB 1.125 W: 9 16.067 2.039 0.631 0.862 0.875 0.875 CA 1.434 X: 19 23.268 2.123 0.314 0.869 0.944 0.667 CB 1.521 21 residues pruned to eliminate duplicates Y: 6 8.275 2.138 0.432 0.844 1.000 1.000 CA 0.899 8 residues pruned to eliminate duplicates Z: 17 16.345 2.111 0.222 0.778 0.812 0.688 CB 1.525 17 residues pruned to eliminate duplicates Z: 11 12.019 1.772 0.403 0.795 0.900 0.700 CB 1.311 9 residues pruned to eliminate duplicates Z: 6 4.189 1.477 0.292 0.791 1.000 0.800 CB 0.760 Z: 16 9.682 2.034 0.154 0.366 0.867 0.600 CB 1.420 18 residues pruned to eliminate duplicates Z: 9 8.094 2.081 0.070 0.631 0.750 0.375 CB 1.515 Z: 9 12.188 1.933 0.269 0.824 1.000 0.625 CB 1.327 Z: 12 8.485 1.782 0.106 0.745 0.818 0.545 CB 1.274 11 residues pruned to eliminate duplicates Z: 8 4.050 1.668 0.018 0.459 0.714 0.571 N 1.315 8 residues pruned to eliminate duplicates Z: 20 29.287 2.120 0.540 0.836 1.000 0.579 CB 1.541 20 residues pruned to eliminate duplicates Z: 8 8.616 1.841 0.717 0.647 0.714 0.286 CB 1.258 Z: 19 28.147 2.124 0.700 0.806 0.889 0.611 CA 1.582 19 residues pruned to eliminate duplicates Z: 7 11.551 2.025 0.893 0.638 0.667 0.667 CB 1.622 6 residues pruned to eliminate duplicates Z: 20 23.837 2.149 0.309 0.867 1.000 0.579 CB 1.422 20 residues pruned to eliminate duplicates Z: 6 5.479 1.395 0.186 0.799 1.000 0.600 CA 1.140 6 residues pruned to eliminate duplicates Z: 17 22.690 2.258 0.194 0.903 0.938 0.750 CB 1.599 17 residues pruned to eliminate duplicates Z: 6 6.383 1.789 0.189 0.763 1.000 0.400 N 1.063 Z: 20 28.891 2.138 0.375 0.923 1.000 0.895 CB 1.584 20 residues pruned to eliminate duplicates Z: 22 27.695 1.989 0.615 0.869 0.952 0.714 CB 1.443 19 residues pruned to eliminate duplicates Z: 12 13.391 1.900 0.437 0.850 0.909 0.545 N 1.205 12 residues pruned to eliminate duplicates Z: 6 3.600 1.311 0.202 0.730 0.800 0.600 O 1.038 Z: 19 27.209 2.158 0.629 0.878 0.889 0.500 CA 1.490 19 residues pruned to eliminate duplicates Z: 21 30.710 2.142 0.577 0.842 0.950 0.650 CA 1.595 21 residues pruned to eliminate duplicates Z: 19 23.195 2.171 0.208 0.865 1.000 0.778 CB 1.528 19 residues pruned to eliminate duplicates Z: 7 5.320 1.555 0.558 0.297 0.833 0.500 N 1.349 Z: 11 18.246 2.040 0.735 0.816 0.900 0.800 CB 1.377 9 residues pruned to eliminate duplicates Z: 12 12.824 2.159 0.268 0.732 0.818 0.636 CA 1.402 12 residues pruned to eliminate duplicates Z: 10 6.985 1.672 0.286 0.681 1.000 0.444 CB 0.917 6 residues pruned to eliminate duplicates Z: 7 5.112 1.631 0.198 0.685 0.833 0.667 CB 1.081 6 residues pruned to eliminate duplicates Z: 10 17.004 2.049 0.358 0.813 1.000 0.667 CA 1.551 10 residues pruned to eliminate duplicates Z: 8 10.916 1.934 0.374 0.720 0.857 0.571 CB 1.485 8 residues pruned to eliminate duplicates Z: 14 10.515 1.698 0.050 0.740 1.000 0.692 CB 1.319 9 residues pruned to eliminate duplicates Z: 8 9.474 2.060 0.449 0.658 0.714 0.571 CB 1.451 7 residues pruned to eliminate duplicates Z: 6 9.131 1.876 0.810 0.781 0.800 0.600 N 1.174 6 residues pruned to eliminate duplicates Z: 9 4.661 1.922 0.271 0.285 0.625 0.500 CB 1.375 Z: 14 18.732 1.800 0.694 0.860 0.923 0.615 CB 1.357 12 residues pruned to eliminate duplicates Z: 9 8.218 1.841 -0.023 0.825 1.000 0.750 CA 1.219 6 residues pruned to eliminate duplicates Z: 8 5.293 1.944 0.447 0.462 0.571 0.429 CB 1.294 8 residues pruned to eliminate duplicates Z: 8 9.030 1.584 0.381 0.804 1.000 0.714 C 1.197 Z: 6 3.300 1.448 0.060 0.785 1.000 0.800 CB 0.748 Z: 16 8.123 2.038 0.097 0.201 0.867 0.533 CB 1.544 16 residues pruned to eliminate duplicates Z: 6 10.559 1.652 0.563 0.857 1.000 0.800 N 1.347 Z: 8 7.649 1.842 0.787 0.780 0.714 0.429 N 0.961 8 residues pruned to eliminate duplicates Z: 20 32.823 2.100 0.652 0.876 1.000 0.632 CB 1.577 20 residues pruned to eliminate duplicates Z: 10 15.344 1.965 0.389 0.748 0.889 0.778 N 1.689 10 residues pruned to eliminate duplicates Z: 6 3.954 1.882 -0.035 0.500 0.800 0.600 N 1.217 6 residues pruned to eliminate duplicates Z: 7 4.900 1.751 0.189 0.520 0.833 0.667 O 1.131 8 residues pruned to eliminate duplicates Z: 9 3.295 1.741 0.140 0.169 0.750 0.500 CB 1.170 Z: 16 29.476 2.224 0.629 0.846 0.933 0.600 CB 1.672 16 residues pruned to eliminate duplicates Z: 6 4.200 1.637 0.382 0.422 0.800 0.600 O 1.127 Z: 7 4.015 1.538 0.201 0.239 1.000 0.667 CB 1.200 4 residues pruned to eliminate duplicates Z: 6 3.735 1.291 0.979 0.470 1.000 0.800 CB 0.674 Z: 10 6.404 1.652 0.149 0.678 0.778 0.333 N 1.228 10 residues pruned to eliminate duplicates Z: 6 4.183 1.378 0.160 0.712 1.000 0.800 CB 0.965 Z: 6 2.710 1.329 0.326 0.579 1.000 0.600 CB 0.638 Z: 6 3.156 1.641 -0.099 0.874 0.800 0.800 CB 0.869 Z: 20 32.639 2.187 0.665 0.827 0.947 0.737 CB 1.636 20 residues pruned to eliminate duplicates Z: 7 6.433 1.436 0.536 0.840 1.000 1.000 CB 0.889 6 residues pruned to eliminate duplicates Z: 8 9.136 1.690 0.501 0.834 1.000 0.714 CA 1.021 Z: 6 3.951 1.631 0.531 0.585 1.000 0.600 CB 0.652 Z: 8 3.552 1.648 0.380 0.330 0.571 0.286 N 1.245 8 residues pruned to eliminate duplicates Z: 13 5.071 1.658 0.187 0.443 0.750 0.417 CA 1.052 8 residues pruned to eliminate duplicates Z: 6 2.668 1.297 0.918 0.258 0.800 0.600 CB 0.791 Z: 7 7.530 1.910 0.199 0.418 1.000 0.667 CB 1.462 7 residues pruned to eliminate duplicates Z: 7 8.005 1.722 0.514 0.490 1.000 0.667 N 1.266 Z: 6 3.162 1.410 0.353 0.482 0.800 0.600 CB 0.943 6 residues pruned to eliminate duplicates Z: 21 32.034 2.133 0.813 0.842 0.900 0.650 CB 1.534 21 residues pruned to eliminate duplicates Z: 10 11.062 1.946 0.531 0.717 0.778 0.556 CB 1.308 10 residues pruned to eliminate duplicates Z: 7 3.585 1.753 -0.021 0.319 0.833 0.333 N 1.250 Z: 9 2.929 1.585 0.310 0.370 0.625 0.375 CB 0.917 9 residues pruned to eliminate duplicates Z: 17 9.978 2.026 0.170 0.320 0.812 0.438 CB 1.581 17 residues pruned to eliminate duplicates Z: 7 5.772 1.634 0.288 0.497 1.000 0.667 CB 1.123 Z: 20 22.753 2.118 0.566 0.838 0.789 0.474 CB 1.490 20 residues pruned to eliminate duplicates Z: 6 6.429 1.414 1.103 0.578 0.800 0.600 CB 1.121 Z: 14 16.595 1.895 0.930 0.644 0.846 0.538 CB 1.300 14 residues pruned to eliminate duplicates Z: 7 2.138 1.382 -0.001 0.356 0.833 0.667 CB 0.886 Z: 19 26.689 2.081 0.579 0.880 1.000 0.611 CB 1.386 19 residues pruned to eliminate duplicates Z: 7 2.257 1.409 0.378 0.448 0.667 0.333 N 0.751 Z: 11 6.255 1.432 0.887 0.341 0.700 0.400 CB 1.244 Z: 8 5.948 1.518 0.299 0.543 0.857 0.429 CB 1.276 7 residues pruned to eliminate duplicates Z: 8 9.771 1.864 0.193 0.814 1.000 0.571 CB 1.263 8 residues pruned to eliminate duplicates Z: 6 3.803 1.521 0.183 0.434 0.800 0.400 N 1.265 Z: 21 31.656 2.030 0.679 0.873 1.000 0.700 CA 1.513 21 residues pruned to eliminate duplicates Z: 7 2.584 1.383 0.320 0.579 0.667 0.500 CB 0.804 13 residues pruned to eliminate duplicates Z: 20 24.404 2.084 0.515 0.861 0.895 0.789 CB 1.457 20 residues pruned to eliminate duplicates Z: 6 4.217 1.421 0.395 0.319 1.000 1.000 CB 1.162 Z: 11 4.131 1.715 0.706 0.407 0.600 0.300 CB 0.821 Z: 8 2.984 1.217 0.281 0.469 0.714 0.286 N 1.046 Z: 9 9.286 1.728 0.703 0.710 0.875 0.500 CB 1.054 9 residues pruned to eliminate duplicates Z: 6 3.297 1.645 0.333 0.296 0.800 0.600 CB 1.056 Z: 12 17.462 2.011 0.619 0.803 0.909 0.636 CA 1.366 12 residues pruned to eliminate duplicates Z: 13 12.268 1.833 0.103 0.745 1.000 0.750 CB 1.408 14 residues pruned to eliminate duplicates Z: 7 5.042 1.574 0.462 0.441 0.833 0.667 CB 1.140 Z: 20 28.343 2.141 0.621 0.821 0.895 0.421 CB 1.585 20 residues pruned to eliminate duplicates Z: 7 3.361 1.344 0.492 0.493 0.667 0.500 CB 1.034 6 1.535 1.306 0.471 0.371 1.000 0.600 CB 0.410 ? Z: 9 6.065 1.411 0.468 0.651 0.875 0.625 O 1.027 7 residues pruned to eliminate duplicates Z: 8 2.817 1.338 0.305 0.278 0.714 0.429 CB 1.097 Z: 7 3.537 1.397 0.182 0.599 1.000 0.500 CB 0.795 Z: 11 5.187 1.751 0.030 0.314 0.900 0.500 CA 1.242 11 residues pruned to eliminate duplicates Z: 8 6.351 1.633 0.479 0.720 0.857 0.571 CA 0.950 7 residues pruned to eliminate duplicates Z: 6 3.165 1.579 -0.077 0.529 0.800 0.600 CB 1.180 Z: 7 4.440 1.663 0.591 0.207 0.667 0.667 CA 1.453 7 residues pruned to eliminate duplicates Z: 6 2.128 1.488 0.333 0.100 0.800 0.200 CB 1.000 Z: 10 5.564 1.714 0.362 0.291 0.778 0.444 N 1.291 4 residues pruned to eliminate duplicates Z: 11 13.736 1.873 0.258 0.723 1.000 0.600 CB 1.508 12 residues pruned to eliminate duplicates Z: 9 4.565 1.517 0.385 0.185 1.000 0.250 CA 1.122 9 residues pruned to eliminate duplicates Z: 7 6.666 1.986 0.739 0.564 0.667 0.333 CB 1.110 11 residues pruned to eliminate duplicates Z: 7 2.383 1.711 0.762 0.248 0.833 0.500 CB 0.518 Z: 12 10.307 1.780 0.423 0.491 0.818 0.818 CB 1.514 9 residues pruned to eliminate duplicates Z: 6 4.519 1.480 0.943 0.607 0.600 0.600 N 1.059 Z: 6 3.653 1.513 0.902 0.326 0.600 0.200 CA 1.145 Z: 13 3.679 1.408 0.168 0.333 0.833 0.417 N 0.930 11 residues pruned to eliminate duplicates Z: 7 2.328 1.444 0.157 0.269 0.833 0.500 CB 0.888 5 residues pruned to eliminate duplicates Z: 6 4.694 1.092 0.691 0.817 1.000 0.600 C 0.863 Z: 8 8.010 1.709 0.431 0.720 1.000 0.571 N 1.015 8 residues pruned to eliminate duplicates Z: 8 3.101 1.748 0.664 0.219 0.571 0.286 N 0.981 Z: 10 4.381 1.418 0.546 0.187 0.889 0.333 CB 1.090 8 residues pruned to eliminate duplicates 12 1.344 1.378 0.359 0.045 0.636 0.182 CB 0.623 ? Z: 7 4.538 1.740 0.278 0.455 0.833 0.500 CB 1.047 7 residues pruned to eliminate duplicates 6 1.530 1.389 0.236 0.300 0.600 0.400 CA 0.830 ? Z: 6 9.761 1.887 0.639 0.716 0.800 0.800 N 1.451 6 residues pruned to eliminate duplicates Z: 19 4.314 1.613 0.455 0.305 0.556 0.222 CB 0.969 Z: 9 2.858 1.602 0.512 0.195 0.625 0.375 N 0.960 8 residues pruned to eliminate duplicates Z: 6 2.720 1.523 0.442 0.435 0.600 0.400 CB 0.987 Z: 8 8.919 1.752 0.302 0.850 1.000 0.714 N 1.095 9 residues pruned to eliminate duplicates Z: 7 3.849 1.674 0.319 0.361 0.833 0.667 CB 0.992 6 residues pruned to eliminate duplicates Z: 10 6.754 1.605 0.282 0.535 0.889 0.444 CB 1.190 10 residues pruned to eliminate duplicates 6 1.613 1.307 0.613 0.403 0.600 0.400 CB 0.632 ? Z: 6 3.558 1.632 0.653 0.283 0.800 0.400 CB 0.941 6 1.681 1.250 0.334 0.515 0.600 0.600 CA 0.740 ? Z: 8 4.291 1.548 0.661 0.327 0.714 0.286 CB 1.067 Z: 6 2.428 1.231 0.360 0.291 0.800 0.400 O 1.026 Using tripeptides from previous cycle as seeds Z: 9 3.817 1.462 0.192 0.380 0.750 0.125 CB 1.173 Z: 6 3.566 1.355 0.559 0.372 0.800 0.400 CB 1.082 6 residues pruned to eliminate duplicates Z: 8 5.697 1.834 0.233 0.529 0.714 0.286 CB 1.295 8 residues pruned to eliminate duplicates Z: 9 6.864 1.890 0.207 0.593 0.625 0.375 N 1.557 9 residues pruned to eliminate duplicates Z: 8 12.815 1.853 0.605 0.760 0.857 0.571 CB 1.509 15 residues pruned to eliminate duplicates Z: 8 12.215 1.847 0.945 0.694 0.714 0.286 CB 1.507 9 residues pruned to eliminate duplicates Z: 8 11.277 2.020 0.624 0.648 0.857 0.286 CB 1.320 7 residues pruned to eliminate duplicates Z: 7 9.213 2.152 0.182 0.612 0.833 0.333 CB 1.595 7 residues pruned to eliminate duplicates Z: 17 6.346 1.797 0.286 0.272 0.812 0.312 CB 1.095 17 residues pruned to eliminate duplicates Z: 11 5.223 1.987 0.079 0.181 0.800 0.300 CB 1.416 11 residues pruned to eliminate duplicates Z: 10 5.784 2.099 -0.076 0.196 0.889 0.444 CB 1.607 10 residues pruned to eliminate duplicates Z: 17 12.199 2.115 0.275 0.310 0.875 0.500 CB 1.597 18 residues pruned to eliminate duplicates Z: 9 4.643 1.790 0.019 0.415 0.875 0.125 CA 1.124 9 residues pruned to eliminate duplicates Z: 15 12.918 2.244 0.241 0.304 0.929 0.357 CB 1.660 16 residues pruned to eliminate duplicates Z: 6 4.505 1.897 0.158 0.403 0.800 0.600 CB 1.270 6 residues pruned to eliminate duplicates Z: 18 8.545 2.030 0.287 0.280 0.824 0.588 CB 1.234 18 residues pruned to eliminate duplicates Z: 17 11.460 2.105 0.240 0.263 0.938 0.250 CB 1.533 16 residues pruned to eliminate duplicates Z: 7 8.850 1.899 0.452 0.744 0.833 0.833 CA 1.264 8 residues pruned to eliminate duplicates Z: 9 8.507 1.834 0.639 0.714 0.750 0.500 CB 1.099 9 residues pruned to eliminate duplicates Z: 7 4.797 1.851 -0.214 0.733 1.000 0.333 CB 1.091 7 residues pruned to eliminate duplicates Z: 12 7.570 1.609 0.359 0.405 1.000 0.545 CB 1.153 9 residues pruned to eliminate duplicates Z: 9 8.578 1.798 0.312 0.713 1.000 0.500 N 1.060 9 residues pruned to eliminate duplicates Z: 6 3.362 1.507 0.663 0.287 0.800 0.200 CB 0.953 6 residues pruned to eliminate duplicates Z: 9 6.601 1.624 0.415 0.442 0.750 0.375 N 1.438 8 residues pruned to eliminate duplicates Z: 7 8.184 1.731 0.382 0.702 1.000 0.500 N 1.162 8 residues pruned to eliminate duplicates Z: 6 10.582 1.897 0.192 0.820 1.000 0.400 N 1.584 8 residues pruned to eliminate duplicates Z: 7 9.547 1.780 0.172 0.829 1.000 0.500 N 1.406 6 residues pruned to eliminate duplicates Z: 7 11.690 1.889 0.475 0.744 0.833 0.667 N 1.653 7 residues pruned to eliminate duplicates Z: 21 26.049 2.021 0.527 0.777 0.900 0.550 CB 1.643 21 residues pruned to eliminate duplicates Z: 19 27.105 2.056 0.638 0.720 1.000 0.611 CB 1.555 19 residues pruned to eliminate duplicates Z: 14 9.731 1.725 0.546 0.461 0.769 0.385 N 1.370 14 residues pruned to eliminate duplicates Z: 22 22.321 1.994 0.747 0.620 0.905 0.476 CB 1.379 22 residues pruned to eliminate duplicates Z: 19 27.965 2.096 0.911 0.713 0.889 0.444 CB 1.527 19 residues pruned to eliminate duplicates Z: 26 16.692 1.742 0.759 0.424 0.880 0.560 CA 1.340 26 residues pruned to eliminate duplicates Z: 20 35.480 2.211 0.714 0.855 0.947 0.789 CA 1.673 28 residues pruned to eliminate duplicates Z: 19 33.830 2.200 0.668 0.832 1.000 0.722 CB 1.632 19 residues pruned to eliminate duplicates Z: 20 34.058 2.212 0.603 0.853 1.000 0.684 CA 1.629 20 residues pruned to eliminate duplicates Z: 19 23.659 2.119 0.595 0.678 0.889 0.556 CA 1.575 19 residues pruned to eliminate duplicates Z: 21 27.806 2.086 0.618 0.777 0.950 0.750 CA 1.518 22 residues pruned to eliminate duplicates Z: 20 30.811 2.216 0.538 0.797 1.000 0.632 CB 1.600 20 residues pruned to eliminate duplicates Z: 25 26.691 2.080 0.485 0.667 0.958 0.667 CA 1.576 25 residues pruned to eliminate duplicates Z: 13 26.473 2.141 0.755 0.785 1.000 0.833 CA 1.583 12 residues pruned to eliminate duplicates Z: 20 30.628 2.208 0.526 0.826 0.947 0.684 CA 1.660 20 residues pruned to eliminate duplicates Z: 22 24.040 2.086 0.528 0.742 0.905 0.619 CB 1.465 22 residues pruned to eliminate duplicates Z: 21 35.247 2.164 0.740 0.824 1.000 0.700 CA 1.581 20 residues pruned to eliminate duplicates Z: 20 32.189 2.214 0.707 0.838 0.895 0.684 CB 1.633 20 residues pruned to eliminate duplicates Z: 21 32.861 2.179 0.547 0.815 1.000 0.850 CA 1.658 21 residues pruned to eliminate duplicates Z: 11 7.370 1.891 0.624 0.388 0.700 0.300 N 1.221 9 residues pruned to eliminate duplicates Z: 12 14.332 2.096 0.286 0.813 0.909 0.727 CB 1.343 12 residues pruned to eliminate duplicates Z: 10 8.494 1.973 0.713 0.542 0.667 0.556 CA 1.205 10 residues pruned to eliminate duplicates Z: 8 6.892 2.062 0.253 0.588 0.714 0.429 CA 1.298 8 residues pruned to eliminate duplicates Z: 9 7.182 1.940 0.218 0.548 0.875 0.250 CA 1.171 9 residues pruned to eliminate duplicates Z: 11 9.499 1.886 0.559 0.553 0.800 0.500 CA 1.213 11 residues pruned to eliminate duplicates Z: 10 9.315 1.847 0.608 0.499 1.000 0.556 CB 1.047 10 residues pruned to eliminate duplicates Z: 8 13.454 1.966 0.821 0.697 1.000 1.000 N 1.187 6 residues pruned to eliminate duplicates Z: 8 9.961 1.978 0.596 0.710 0.857 0.714 N 1.150 8 residues pruned to eliminate duplicates Z: 13 18.047 2.055 0.758 0.756 0.833 0.667 CA 1.378 13 residues pruned to eliminate duplicates Z: 11 18.634 2.014 0.474 0.840 0.900 0.600 CB 1.645 13 residues pruned to eliminate duplicates Z: 11 17.923 1.869 0.593 0.807 0.900 0.500 O 1.619 11 residues pruned to eliminate duplicates Z: 11 14.766 1.838 0.411 0.829 0.900 0.700 CA 1.505 11 residues pruned to eliminate duplicates Z: 10 17.477 1.902 0.619 0.813 0.889 0.667 O 1.620 10 residues pruned to eliminate duplicates Z: 11 14.495 2.124 0.541 0.685 0.900 0.600 CB 1.313 11 residues pruned to eliminate duplicates Z: 12 16.362 1.996 0.369 0.782 0.909 0.545 CB 1.549 12 residues pruned to eliminate duplicates Z: 10 11.485 2.029 0.438 0.527 0.778 0.444 N 1.643 10 residues pruned to eliminate duplicates Z: 9 11.426 2.058 0.698 0.499 0.750 0.375 CA 1.543 9 residues pruned to eliminate duplicates Z: 8 14.368 2.152 0.773 0.616 0.714 0.571 CA 1.785 8 residues pruned to eliminate duplicates Z: 10 12.017 1.694 0.924 0.544 0.889 0.444 CA 1.325 9 residues pruned to eliminate duplicates Z: 14 19.549 1.881 0.573 0.839 1.000 0.385 N 1.368 14 residues pruned to eliminate duplicates Z: 9 14.490 1.709 1.100 0.668 0.875 0.500 CB 1.396 9 residues pruned to eliminate duplicates Z: 9 11.965 1.879 0.950 0.714 0.750 0.375 N 1.268 9 residues pruned to eliminate duplicates Z: 6 2.015 1.352 0.178 0.100 1.000 0.600 CB 0.943 Z: 7 3.448 1.502 0.506 0.433 0.667 0.500 CB 1.001 9 residues pruned to eliminate duplicates Z: 13 13.493 1.874 0.182 0.672 1.000 0.583 CA 1.501 12 residues pruned to eliminate duplicates Z: 15 13.520 1.733 0.235 0.678 1.000 0.571 CB 1.434 15 residues pruned to eliminate duplicates Z: 12 11.147 1.990 -0.012 0.694 0.909 0.727 CB 1.575 12 residues pruned to eliminate duplicates Z: 9 8.369 1.907 0.108 0.465 0.875 0.500 CA 1.658 9 residues pruned to eliminate duplicates Z: 9 7.103 1.916 0.163 0.427 0.750 0.500 N 1.620 9 residues pruned to eliminate duplicates Z: 14 7.963 1.771 0.227 0.323 0.923 0.538 N 1.338 14 residues pruned to eliminate duplicates Z: 16 6.137 1.672 0.247 0.267 0.733 0.533 CB 1.352 16 residues pruned to eliminate duplicates Z: 11 4.719 1.707 0.079 0.514 0.700 0.400 CB 1.141 11 residues pruned to eliminate duplicates Z: 21 12.618 1.737 0.384 0.469 0.900 0.550 CB 1.345 22 residues pruned to eliminate duplicates Z: 12 12.180 1.814 0.282 0.716 0.909 0.455 CB 1.427 12 residues pruned to eliminate duplicates Z: 13 13.013 1.779 0.277 0.704 1.000 0.750 CB 1.373 14 residues pruned to eliminate duplicates Z: 9 10.033 1.794 0.382 0.814 1.000 0.500 CA 1.088 8 residues pruned to eliminate duplicates Z: 8 6.696 1.814 0.394 0.685 0.714 0.714 CA 1.182 8 residues pruned to eliminate duplicates Z: 6 8.613 1.905 0.564 0.694 1.000 0.400 N 1.083 6 residues pruned to eliminate duplicates Z: 11 8.647 1.761 0.638 0.570 0.700 0.600 CA 1.265 8 residues pruned to eliminate duplicates Z: 9 11.254 1.827 0.669 0.826 0.875 0.625 N 1.124 11 residues pruned to eliminate duplicates Z: 10 10.825 1.720 0.675 0.779 0.889 0.778 CA 1.101 9 residues pruned to eliminate duplicates Z: 10 15.301 1.756 0.839 0.795 1.000 0.667 CA 1.220 10 residues pruned to eliminate duplicates Z: 11 13.085 1.630 1.130 0.735 0.900 0.500 CA 1.073 12 residues pruned to eliminate duplicates Z: 10 9.968 1.770 0.602 0.736 0.778 0.556 CA 1.219 10 residues pruned to eliminate duplicates Z: 17 11.728 1.849 0.315 0.481 0.875 0.562 CA 1.404 18 residues pruned to eliminate duplicates Z: 11 9.108 1.789 0.150 0.701 1.000 0.500 CA 1.166 11 residues pruned to eliminate duplicates Z: 17 14.393 1.866 0.242 0.548 1.000 0.562 CA 1.482 19 residues pruned to eliminate duplicates Z: 12 8.052 1.539 0.495 0.633 0.818 0.636 CA 1.138 12 residues pruned to eliminate duplicates Z: 18 10.803 1.793 0.362 0.435 0.941 0.471 CA 1.219 18 residues pruned to eliminate duplicates Z: 15 8.992 1.695 0.281 0.674 0.857 0.643 CA 1.101 15 residues pruned to eliminate duplicates Z: 12 5.961 1.611 0.401 0.342 0.818 0.455 CA 1.155 12 residues pruned to eliminate duplicates Z: 8 9.048 1.920 0.402 0.566 0.857 0.714 CA 1.391 8 residues pruned to eliminate duplicates Z: 17 10.682 1.816 0.182 0.525 0.875 0.562 CA 1.387 17 residues pruned to eliminate duplicates Z: 13 6.620 1.706 0.200 0.389 0.750 0.333 CA 1.401 13 residues pruned to eliminate duplicates Z: 16 8.123 1.808 0.235 0.405 0.800 0.533 CA 1.297 16 residues pruned to eliminate duplicates Z: 9 4.178 1.774 -0.019 0.447 0.750 0.625 CA 1.195 9 residues pruned to eliminate duplicates Z: 11 5.246 1.777 0.376 0.424 0.600 0.500 CA 1.224 11 residues pruned to eliminate duplicates Z: 13 4.164 1.504 0.423 0.630 0.833 0.500 CB 0.597 6 residues pruned to eliminate duplicates Z: 10 5.063 1.554 0.177 0.713 1.000 0.556 CB 0.761 10 residues pruned to eliminate duplicates Z: 7 7.337 1.744 0.184 0.723 1.000 0.500 CB 1.186 9 residues pruned to eliminate duplicates Z: 7 7.114 1.732 0.090 0.811 1.000 0.833 CB 1.174 7 residues pruned to eliminate duplicates Z: 9 4.456 1.509 0.078 0.671 0.875 0.625 CB 0.945 9 residues pruned to eliminate duplicates Z: 9 5.660 1.508 0.173 0.623 0.875 0.625 CB 1.151 5 residues pruned to eliminate duplicates Z: 7 8.212 1.720 0.150 0.861 1.000 0.833 CB 1.245 9 residues pruned to eliminate duplicates Z: 7 6.968 1.680 0.100 0.845 1.000 0.667 CB 1.144 7 residues pruned to eliminate duplicates Z: 7 7.484 1.690 0.287 0.874 1.000 0.667 CB 1.022 7 residues pruned to eliminate duplicates Z: 8 6.263 1.706 0.122 0.741 1.000 0.714 CB 0.997 7 residues pruned to eliminate duplicates Z: 6 7.692 2.106 0.188 0.495 1.000 1.000 CB 1.382 Z: 7 7.799 2.099 0.132 0.565 1.000 0.833 CB 1.258 6 residues pruned to eliminate duplicates Z: 6 2.706 1.590 0.273 0.469 0.600 0.400 CB 1.028 Z: 9 6.933 1.172 0.722 0.688 1.000 0.625 C 1.023 6 residues pruned to eliminate duplicates Z: 6 6.519 1.523 0.219 0.761 1.000 0.600 CB 1.246 7 residues pruned to eliminate duplicates Z: 7 7.506 1.534 0.286 0.714 1.000 0.833 CB 1.280 7 residues pruned to eliminate duplicates Z: 7 11.065 1.694 0.762 0.812 1.000 0.667 N 1.153 7 residues pruned to eliminate duplicates Z: 8 7.189 1.670 0.342 0.719 0.857 0.714 N 1.160 8 residues pruned to eliminate duplicates Z: 11 7.289 1.609 0.525 0.681 0.900 0.500 N 0.884 8 residues pruned to eliminate duplicates Z: 7 8.749 1.626 0.576 0.805 1.000 0.500 N 1.067 7 residues pruned to eliminate duplicates Z: 7 8.913 1.821 0.574 0.608 0.833 0.333 CB 1.375 9 residues pruned to eliminate duplicates Z: 7 13.132 1.746 0.680 0.806 1.000 0.667 N 1.400 7 residues pruned to eliminate duplicates Z: 6 3.118 1.219 0.332 0.498 1.000 0.200 CB 0.861 6 residues pruned to eliminate duplicates Z: 9 5.474 1.617 0.656 0.331 0.750 0.625 CA 1.161 7 residues pruned to eliminate duplicates Z: 22 18.490 2.097 0.208 0.754 0.857 0.667 CB 1.481 22 residues pruned to eliminate duplicates Z: 18 27.123 2.227 0.448 0.853 0.882 0.706 CB 1.708 18 residues pruned to eliminate duplicates Z: 23 13.450 1.887 0.464 0.434 0.864 0.273 CB 1.286 17 residues pruned to eliminate duplicates Z: 21 24.122 2.116 0.356 0.810 0.950 0.600 CB 1.511 21 residues pruned to eliminate duplicates Z: 17 13.164 1.968 0.370 0.541 0.812 0.438 CB 1.444 17 residues pruned to eliminate duplicates Z: 16 25.566 2.280 0.361 0.809 1.000 0.667 CA 1.625 16 residues pruned to eliminate duplicates Z: 20 16.573 2.068 0.376 0.550 0.842 0.579 CA 1.512 20 residues pruned to eliminate duplicates Z: 19 23.049 2.223 0.289 0.836 0.944 0.667 CA 1.501 19 residues pruned to eliminate duplicates Z: 20 26.675 2.212 0.653 0.766 0.895 0.737 CB 1.477 20 residues pruned to eliminate duplicates Z: 20 28.877 2.192 0.700 0.745 0.947 0.632 CA 1.507 20 residues pruned to eliminate duplicates Z: 9 11.053 2.140 0.437 0.666 0.875 0.750 CB 1.245 9 residues pruned to eliminate duplicates Z: 12 11.130 2.230 0.175 0.726 0.818 0.727 CB 1.276 12 residues pruned to eliminate duplicates Z: 17 22.927 2.178 0.484 0.771 0.938 0.625 CB 1.488 17 residues pruned to eliminate duplicates Z: 11 14.856 1.922 1.036 0.603 0.800 0.700 CB 1.360 11 residues pruned to eliminate duplicates Z: 10 26.265 2.307 0.749 0.852 1.000 0.889 CB 1.605 10 residues pruned to eliminate duplicates Z: 12 15.392 2.208 0.561 0.728 0.909 0.727 CB 1.206 12 residues pruned to eliminate duplicates Z: 6 8.818 2.066 0.774 0.568 0.800 0.400 CB 1.260 6 residues pruned to eliminate duplicates Z: 11 12.245 2.185 0.333 0.741 0.900 0.700 CB 1.191 11 residues pruned to eliminate duplicates Z: 22 23.116 2.188 0.452 0.729 0.857 0.667 CB 1.506 22 residues pruned to eliminate duplicates 197 residues left after pruning, divided into chains as follows: A: 9 B: 17 C: 12 D: 7 E: 21 F: 15 G: 15 H: 22 I: 10 J: 12 K: 10 L: 8 M: 10 N: 29 CC for partial structure against native data = 14.72 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.480, Connect. = 0.640 for dens.mod. cycle 1 = 0.300, Contrast = 0.545, Connect. = 0.666 for dens.mod. cycle 2 = 0.300, Contrast = 0.585, Connect. = 0.702 for dens.mod. cycle 3 = 0.300, Contrast = 0.581, Connect. = 0.710 for dens.mod. cycle 4 = 0.300, Contrast = 0.576, Connect. = 0.715 for dens.mod. cycle 5 = 0.300, Contrast = 0.572, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.568, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.567, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.565, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.563, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3349 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 572 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 28.051 2.063 0.654 0.831 0.944 0.667 CB 1.542 B: 10 16.090 1.783 0.613 0.843 1.000 0.778 CB 1.389 C: 8 7.511 2.085 0.109 0.432 1.000 0.857 CB 1.318 D: 19 30.591 2.131 0.715 0.825 0.889 0.611 CA 1.675 18 residues pruned to eliminate duplicates E: 20 28.218 2.109 0.471 0.894 1.000 0.737 CB 1.497 10 residues pruned to eliminate duplicates F: 15 20.080 2.236 0.361 0.860 0.929 0.786 CB 1.396 15 residues pruned to eliminate duplicates G: 8 5.938 1.879 0.186 0.293 1.000 0.714 CB 1.270 8 residues pruned to eliminate duplicates H: 12 4.148 1.558 0.515 0.315 0.636 0.182 CB 1.023 I: 18 23.680 2.127 0.479 0.800 0.882 0.353 CB 1.592 18 residues pruned to eliminate duplicates J: 20 23.680 2.026 0.552 0.823 0.842 0.737 CB 1.551 20 residues pruned to eliminate duplicates K: 19 20.819 2.139 0.262 0.843 1.000 0.889 CB 1.354 19 residues pruned to eliminate duplicates L: 15 27.877 2.325 0.439 0.834 1.000 0.643 CB 1.668 15 residues pruned to eliminate duplicates M: 19 25.938 2.164 0.486 0.806 0.833 0.500 CB 1.747 20 residues pruned to eliminate duplicates N: 17 24.671 2.063 0.616 0.880 0.938 0.562 CB 1.431 17 residues pruned to eliminate duplicates O: 6 4.475 1.950 0.388 0.299 0.800 0.600 CB 1.157 P: 14 22.592 2.284 0.462 0.883 0.923 0.846 CA 1.471 14 residues pruned to eliminate duplicates Q: 21 28.766 2.081 0.511 0.892 1.000 0.800 CB 1.469 21 residues pruned to eliminate duplicates R: 8 13.659 1.975 0.489 0.799 1.000 0.429 CB 1.352 8 residues pruned to eliminate duplicates S: 6 2.765 1.502 0.239 0.462 0.600 0.400 CA 1.152 T: 6 6.746 2.059 0.080 0.748 1.000 0.800 CB 1.086 6 residues pruned to eliminate duplicates U: 9 7.983 1.825 0.394 0.584 0.750 0.625 CB 1.365 V: 18 28.828 2.073 0.717 0.805 0.882 0.471 CB 1.706 18 residues pruned to eliminate duplicates W: 20 32.401 2.008 0.778 0.829 1.000 0.684 CB 1.566 20 residues pruned to eliminate duplicates X: 16 5.671 1.805 0.352 0.269 0.667 0.333 CB 1.170 6 residues pruned to eliminate duplicates Y: 8 10.041 1.760 0.838 0.634 0.857 0.571 CB 1.207 Z: 10 11.069 1.791 0.151 0.885 1.000 0.778 CA 1.291 Z: 12 10.530 1.989 0.338 0.324 0.909 0.545 CB 1.593 16 residues pruned to eliminate duplicates Z: 16 6.837 1.660 0.694 0.380 0.800 0.333 CB 0.892 Z: 15 23.428 2.240 0.353 0.901 1.000 0.929 CA 1.475 15 residues pruned to eliminate duplicates Z: 17 10.438 2.042 0.246 0.304 0.875 0.438 CB 1.459 21 residues pruned to eliminate duplicates Z: 10 9.583 1.834 0.534 0.744 0.889 0.667 CB 1.027 Z: 18 32.014 2.077 0.782 0.853 0.941 0.765 CA 1.647 18 residues pruned to eliminate duplicates Z: 9 12.072 1.844 0.395 0.759 1.000 0.750 CB 1.318 9 residues pruned to eliminate duplicates Z: 6 3.590 1.572 0.410 0.853 0.800 0.600 CB 0.669 Z: 7 5.243 1.928 0.361 0.709 0.667 0.667 CA 1.012 Z: 6 4.872 1.847 0.410 0.675 0.800 0.600 CB 0.890 Z: 15 25.863 2.203 0.553 0.911 1.000 0.929 CB 1.432 15 residues pruned to eliminate duplicates Z: 6 8.832 1.679 0.375 0.755 1.000 1.000 CB 1.364 Z: 12 10.929 1.980 0.410 0.756 0.818 0.455 CA 1.148 Z: 6 3.756 2.016 0.268 0.775 0.800 0.600 CB 0.644 Z: 20 33.673 2.004 1.052 0.832 1.000 0.474 CB 1.411 20 residues pruned to eliminate duplicates Z: 19 39.970 2.153 0.974 0.847 0.944 0.611 CB 1.743 19 residues pruned to eliminate duplicates Z: 10 13.672 1.851 0.552 0.841 1.000 0.667 CA 1.183 7 residues pruned to eliminate duplicates Z: 7 4.757 1.481 0.060 0.730 0.833 0.667 O 1.206 Z: 16 8.934 1.853 0.243 0.312 0.933 0.333 CB 1.322 16 residues pruned to eliminate duplicates Z: 9 3.970 1.659 0.270 0.450 0.750 0.375 N 0.935 9 residues pruned to eliminate duplicates Z: 10 20.496 2.066 0.906 0.805 0.889 0.778 CB 1.496 10 residues pruned to eliminate duplicates Z: 6 4.515 1.795 0.175 0.875 1.000 1.000 CB 0.696 Z: 10 9.788 1.664 0.337 0.775 1.000 0.444 CB 1.150 Z: 14 24.088 2.271 0.345 0.875 1.000 0.846 CB 1.591 14 residues pruned to eliminate duplicates Z: 19 22.118 2.127 0.313 0.827 1.000 0.667 CB 1.407 19 residues pruned to eliminate duplicates Z: 7 4.187 1.462 0.336 0.704 0.833 0.833 CB 0.873 7 residues pruned to eliminate duplicates Z: 21 20.058 2.098 0.268 0.815 0.950 0.650 CB 1.350 21 residues pruned to eliminate duplicates Z: 10 16.023 1.745 0.684 0.788 1.000 0.667 N 1.411 6 residues pruned to eliminate duplicates Z: 6 6.913 1.612 0.647 0.615 0.800 0.600 CB 1.305 Z: 6 2.755 1.111 1.101 0.402 0.800 0.600 O 0.731 Z: 13 20.447 2.281 0.412 0.863 0.917 0.750 CA 1.467 13 residues pruned to eliminate duplicates Z: 7 3.732 1.747 0.543 0.249 0.500 0.333 C 1.509 Z: 8 3.692 1.973 -0.139 0.499 0.857 0.429 CB 0.959 Z: 6 3.359 1.328 0.624 0.389 0.800 0.400 CB 0.980 Z: 7 6.760 1.772 0.200 0.767 0.833 0.500 CB 1.230 Z: 7 3.494 1.832 0.160 0.309 0.667 0.333 N 1.244 Z: 10 2.416 1.583 0.368 0.127 0.667 0.222 CB 0.890 Z: 10 3.658 1.296 0.807 0.476 0.778 0.556 CA 0.686 Z: 18 21.095 2.060 0.490 0.776 0.824 0.412 CB 1.585 18 residues pruned to eliminate duplicates Z: 8 3.964 1.567 0.501 0.311 0.714 0.429 N 1.099 Z: 19 26.332 2.156 0.490 0.881 1.000 0.778 CB 1.399 20 residues pruned to eliminate duplicates Z: 9 10.811 1.872 0.534 0.720 0.875 0.750 CB 1.247 9 residues pruned to eliminate duplicates Z: 13 14.302 1.989 0.328 0.827 1.000 0.833 CB 1.177 12 residues pruned to eliminate duplicates Z: 6 4.605 1.659 0.501 0.436 1.000 0.400 N 0.883 6 1.033 1.374 0.921 0.416 0.600 0.600 CB 0.318 ? Z: 7 11.932 2.025 0.802 0.724 0.833 0.667 N 1.308 7 residues pruned to eliminate duplicates Z: 6 2.203 1.398 0.419 0.299 0.800 0.800 CB 0.778 6 residues pruned to eliminate duplicates Z: 6 3.268 1.803 0.230 0.341 0.600 0.400 CB 1.306 Z: 6 2.906 1.477 0.202 0.334 1.000 0.600 CB 0.878 Z: 12 5.817 1.463 0.988 0.406 0.636 0.273 C 1.046 Z: 11 16.466 2.015 0.275 0.843 1.000 0.800 CB 1.509 10 residues pruned to eliminate duplicates Z: 9 2.065 1.254 0.100 0.376 0.750 0.375 C 0.806 Z: 8 8.941 1.675 0.871 0.688 0.857 0.571 CB 1.058 8 residues pruned to eliminate duplicates Z: 6 9.422 1.748 0.819 0.429 1.000 0.400 CB 1.425 Z: 6 3.092 1.783 0.104 0.359 0.800 0.600 CB 1.022 Z: 16 21.797 2.274 0.405 0.844 0.933 0.600 CB 1.404 16 residues pruned to eliminate duplicates Z: 11 7.893 1.721 0.402 0.679 0.800 0.600 N 1.097 Z: 6 6.176 1.506 1.106 0.551 0.800 0.600 CB 1.036 6 1.786 1.242 0.256 0.368 0.800 0.600 C 0.738 ? Z: 9 6.320 1.685 0.235 0.330 0.875 0.500 CB 1.478 Z: 6 2.890 1.986 0.396 0.338 0.800 0.200 CB 0.695 Z: 13 11.058 1.736 0.015 0.712 1.000 0.833 CB 1.494 19 residues pruned to eliminate duplicates Z: 9 7.449 1.808 0.443 0.379 0.750 0.500 CB 1.531 9 residues pruned to eliminate duplicates Z: 19 28.390 2.171 0.598 0.840 0.944 0.722 CB 1.524 19 residues pruned to eliminate duplicates Z: 7 8.803 1.831 0.796 0.780 0.833 0.500 N 1.025 7 residues pruned to eliminate duplicates Z: 8 5.547 1.802 0.116 0.545 0.714 0.429 N 1.397 8 residues pruned to eliminate duplicates Z: 7 7.592 2.075 0.937 0.527 0.667 0.333 CB 1.126 7 residues pruned to eliminate duplicates 7 1.683 1.319 0.393 0.382 0.833 0.333 CB 0.508 ? Z: 7 3.774 1.842 -0.171 0.814 1.000 0.833 CB 0.768 7 residues pruned to eliminate duplicates Z: 8 7.859 1.468 0.475 0.785 0.857 0.571 N 1.246 Z: 12 14.807 2.021 0.448 0.837 0.909 0.727 CA 1.255 12 residues pruned to eliminate duplicates Z: 8 3.776 1.556 0.692 0.385 0.571 0.571 CB 1.072 6 1.546 1.322 0.448 0.300 0.600 0.600 N 0.753 ? Z: 12 8.715 1.703 0.322 0.713 0.818 0.364 CB 1.176 12 residues pruned to eliminate duplicates Z: 6 5.157 1.173 0.890 0.734 1.000 0.600 N 0.843 Z: 6 4.805 1.765 0.064 0.518 0.800 0.400 O 1.405 Z: 8 6.276 1.620 0.811 0.562 0.714 0.571 CB 1.066 Z: 13 5.199 1.896 0.246 0.383 0.833 0.333 CB 0.863 8 residues pruned to eliminate duplicates 7 1.019 1.240 0.022 0.335 0.667 0.333 CB 0.590 ? Z: 8 10.435 1.904 0.402 0.768 1.000 0.714 CB 1.165 8 residues pruned to eliminate duplicates Z: 8 7.758 1.906 0.281 0.728 0.857 0.857 CB 1.141 8 residues pruned to eliminate duplicates Z: 9 2.228 1.642 0.066 0.342 0.875 0.625 CB 0.611 Z: 11 4.292 1.710 0.418 0.321 0.700 0.300 CB 0.974 11 residues pruned to eliminate duplicates 6 1.546 1.377 0.185 0.397 0.800 0.600 N 0.591 ? Z: 9 8.629 1.850 0.372 0.344 0.875 0.375 C 1.628 Z: 11 4.856 1.563 0.667 0.369 0.800 0.300 CB 0.847 Z: 20 32.202 2.020 0.759 0.794 0.947 0.737 CA 1.696 19 residues pruned to eliminate duplicates Z: 8 3.434 1.259 1.146 0.318 0.571 0.286 CB 1.028 Z: 13 13.777 2.011 0.499 0.760 0.833 0.583 CB 1.256 13 residues pruned to eliminate duplicates Z: 12 13.087 1.842 0.243 0.700 0.909 0.636 C 1.580 13 residues pruned to eliminate duplicates Z: 6 4.245 1.244 0.494 0.658 1.000 0.600 O 0.882 Z: 6 2.068 1.113 0.311 0.457 0.800 0.400 N 0.828 Z: 6 5.666 1.598 0.196 0.870 1.000 1.000 CB 0.968 10 residues pruned to eliminate duplicates Z: 9 5.425 1.199 0.684 0.721 0.875 0.500 CB 0.889 Z: 7 2.231 1.133 0.107 0.563 1.000 0.500 CB 0.683 Z: 8 3.249 1.604 0.081 0.302 0.714 0.286 CB 1.237 6 1.708 1.322 0.451 0.424 0.600 0.400 O 0.719 ? Z: 7 2.596 1.403 0.483 0.335 0.833 0.500 CB 0.732 9 1.898 1.232 -0.136 0.579 0.875 0.500 CB 0.668 ? Z: 6 2.005 1.380 0.143 0.386 0.600 0.600 O 1.070 Z: 10 8.495 1.615 0.164 0.791 1.000 0.556 CA 1.167 9 residues pruned to eliminate duplicates Z: 9 7.530 1.759 0.432 0.669 0.875 0.375 CB 1.033 9 residues pruned to eliminate duplicates Z: 6 4.578 1.838 0.276 0.538 1.000 0.800 CB 0.841 5 residues pruned to eliminate duplicates Z: 6 2.850 1.217 0.361 0.290 1.000 0.400 CB 0.973 Z: 7 3.171 1.459 0.323 0.361 0.667 0.333 N 1.168 Z: 9 4.544 1.599 0.384 0.312 0.750 0.375 CB 1.191 9 residues pruned to eliminate duplicates Z: 12 8.890 1.742 0.470 0.736 0.636 0.364 N 1.331 12 residues pruned to eliminate duplicates Z: 6 2.383 1.163 0.413 0.555 1.000 0.800 O 0.615 Z: 7 3.797 1.556 0.653 0.616 0.500 0.500 N 1.080 7 residues pruned to eliminate duplicates Z: 9 3.920 1.835 0.440 0.522 0.750 0.500 CB 0.684 5 residues pruned to eliminate duplicates 6 0.672 1.194 0.081 0.148 0.600 0.400 CB 0.598 ? Using tripeptides from previous cycle as seeds Z: 6 2.346 2.031 0.102 0.116 0.800 0.200 CB 0.951 6 residues pruned to eliminate duplicates Z: 7 3.450 2.111 0.154 0.393 0.500 0.000 CB 1.294 7 residues pruned to eliminate duplicates Z: 7 6.073 1.901 0.473 0.478 0.833 0.167 CB 1.086 7 residues pruned to eliminate duplicates Z: 7 4.669 1.905 0.512 0.419 0.667 0.333 CB 1.081 7 residues pruned to eliminate duplicates Z: 9 4.543 1.844 0.753 0.448 0.625 0.125 CB 0.839 9 residues pruned to eliminate duplicates Z: 10 7.347 1.876 0.598 0.497 0.667 0.333 CB 1.229 10 residues pruned to eliminate duplicates Z: 9 10.732 1.921 0.569 0.630 0.750 0.500 CB 1.485 8 residues pruned to eliminate duplicates Z: 8 4.158 1.958 0.043 0.347 0.714 0.429 CB 1.272 8 residues pruned to eliminate duplicates Z: 11 6.895 2.069 0.204 0.219 0.800 0.400 CB 1.521 11 residues pruned to eliminate duplicates Z: 12 5.192 1.890 0.133 0.332 0.727 0.364 CB 1.208 12 residues pruned to eliminate duplicates Z: 15 13.509 2.172 0.390 0.305 0.929 0.429 CB 1.600 16 residues pruned to eliminate duplicates Z: 8 11.169 1.803 0.431 0.789 1.000 0.571 CB 1.270 7 residues pruned to eliminate duplicates Z: 8 4.785 1.606 0.078 0.747 0.714 0.571 CB 1.172 8 residues pruned to eliminate duplicates Z: 10 6.403 1.754 0.277 0.418 0.778 0.444 CB 1.335 10 residues pruned to eliminate duplicates Z: 11 4.231 1.562 0.328 0.366 0.800 0.300 CB 0.932 11 residues pruned to eliminate duplicates Z: 13 4.371 1.511 0.514 0.208 0.750 0.417 N 1.039 13 residues pruned to eliminate duplicates Z: 12 5.734 1.610 0.221 0.407 0.818 0.455 CB 1.185 12 residues pruned to eliminate duplicates Z: 10 6.248 1.478 0.451 0.417 0.889 0.333 CB 1.192 10 residues pruned to eliminate duplicates Z: 9 8.204 1.767 0.357 0.558 0.875 0.500 CB 1.306 9 residues pruned to eliminate duplicates Z: 7 11.622 1.788 0.399 0.758 1.000 0.667 CA 1.508 12 residues pruned to eliminate duplicates Z: 8 11.311 1.727 0.466 0.759 1.000 0.429 N 1.341 8 residues pruned to eliminate duplicates Z: 9 10.863 1.685 0.584 0.729 0.875 0.500 CB 1.338 9 residues pruned to eliminate duplicates Z: 7 10.619 1.904 0.136 0.829 1.000 0.667 CB 1.509 7 residues pruned to eliminate duplicates Z: 6 8.552 1.877 0.262 0.825 0.800 0.600 CA 1.523 6 residues pruned to eliminate duplicates Z: 21 13.005 1.804 0.827 0.362 0.750 0.400 CB 1.364 16 residues pruned to eliminate duplicates Z: 18 30.181 2.111 0.673 0.788 0.941 0.647 CB 1.710 18 residues pruned to eliminate duplicates Z: 11 7.399 1.769 0.422 0.470 0.700 0.500 N 1.369 11 residues pruned to eliminate duplicates Z: 16 10.269 1.940 0.313 0.497 0.800 0.533 CB 1.305 14 residues pruned to eliminate duplicates Z: 21 33.172 1.990 0.827 0.837 0.950 0.750 CB 1.606 21 residues pruned to eliminate duplicates Z: 18 38.402 2.225 0.711 0.846 1.000 0.647 CA 1.818 26 residues pruned to eliminate duplicates Z: 19 34.844 2.166 0.718 0.825 0.944 0.667 CA 1.763 19 residues pruned to eliminate duplicates Z: 18 28.377 2.193 0.737 0.714 0.882 0.588 CA 1.687 18 residues pruned to eliminate duplicates Z: 21 31.555 2.048 0.754 0.817 0.950 0.650 CA 1.570 21 residues pruned to eliminate duplicates Z: 20 27.196 2.091 0.600 0.739 0.895 0.684 CA 1.682 20 residues pruned to eliminate duplicates Z: 22 24.137 2.054 0.789 0.708 0.857 0.476 CB 1.383 22 residues pruned to eliminate duplicates Z: 17 11.952 2.047 0.664 0.378 0.688 0.250 CB 1.454 17 residues pruned to eliminate duplicates Z: 13 16.213 2.234 0.817 0.510 0.667 0.333 N 1.712 13 residues pruned to eliminate duplicates Z: 13 28.118 2.204 1.120 0.688 0.917 0.583 CB 1.596 12 residues pruned to eliminate duplicates Z: 20 36.068 2.119 0.757 0.861 0.947 0.895 CA 1.724 20 residues pruned to eliminate duplicates Z: 16 18.601 2.100 0.678 0.688 0.867 0.533 CB 1.323 16 residues pruned to eliminate duplicates Z: 13 20.746 2.251 0.716 0.741 0.833 0.667 CB 1.500 13 residues pruned to eliminate duplicates Z: 15 21.434 1.986 0.945 0.624 1.000 0.714 CB 1.320 15 residues pruned to eliminate duplicates Z: 12 24.388 2.220 1.181 0.693 0.818 0.545 CA 1.555 12 residues pruned to eliminate duplicates Z: 10 7.583 1.914 0.523 0.546 0.778 0.333 CB 1.065 10 residues pruned to eliminate duplicates Z: 10 8.119 1.918 0.461 0.411 0.778 0.333 CB 1.363 10 residues pruned to eliminate duplicates Z: 11 7.038 1.887 0.833 0.396 0.600 0.300 N 1.197 11 residues pruned to eliminate duplicates Z: 7 8.148 2.127 0.428 0.691 0.667 0.667 N 1.380 7 residues pruned to eliminate duplicates Z: 13 13.033 1.972 0.667 0.646 0.750 0.500 CB 1.331 13 residues pruned to eliminate duplicates Z: 8 9.933 2.209 0.781 0.585 0.714 0.571 CB 1.231 8 residues pruned to eliminate duplicates Z: 15 14.289 1.916 0.550 0.605 1.000 0.643 CB 1.165 13 residues pruned to eliminate duplicates Z: 14 12.915 1.792 0.785 0.765 0.923 0.692 CB 0.959 14 residues pruned to eliminate duplicates Z: 13 13.793 1.906 0.622 0.805 0.833 0.667 N 1.185 13 residues pruned to eliminate duplicates Z: 11 7.976 1.868 0.634 0.475 0.900 0.500 CB 0.942 11 residues pruned to eliminate duplicates Z: 9 7.726 1.967 0.861 0.629 0.625 0.375 CA 1.057 9 residues pruned to eliminate duplicates Z: 7 7.489 2.104 0.618 0.560 0.833 0.167 CB 1.017 7 residues pruned to eliminate duplicates Z: 8 4.998 1.927 -0.033 0.626 0.571 0.143 CB 1.575 8 residues pruned to eliminate duplicates Z: 7 6.089 1.808 0.208 0.579 0.833 0.333 CB 1.266 7 residues pruned to eliminate duplicates Z: 14 9.287 1.764 0.328 0.493 0.846 0.462 CB 1.309 9 residues pruned to eliminate duplicates Z: 8 12.262 1.945 0.278 0.637 1.000 0.429 CB 1.640 Z: 11 18.125 1.989 0.481 0.824 1.000 0.700 CB 1.469 19 residues pruned to eliminate duplicates Z: 15 16.710 1.922 0.384 0.637 0.929 0.571 CB 1.589 15 residues pruned to eliminate duplicates Z: 14 15.488 1.988 0.422 0.652 0.846 0.615 CB 1.559 14 residues pruned to eliminate duplicates Z: 8 7.114 1.887 0.353 0.418 0.857 0.571 CB 1.338 8 residues pruned to eliminate duplicates Z: 7 4.608 2.105 0.043 0.439 0.667 0.333 N 1.369 7 residues pruned to eliminate duplicates Z: 11 12.158 1.853 0.709 0.477 0.900 0.500 CB 1.380 11 residues pruned to eliminate duplicates Z: 9 8.789 1.848 0.752 0.486 0.875 0.500 N 1.111 9 residues pruned to eliminate duplicates Z: 9 8.436 1.615 0.872 0.564 0.875 0.250 N 1.060 9 residues pruned to eliminate duplicates Z: 9 8.720 1.734 0.643 0.618 0.875 0.500 N 1.106 9 residues pruned to eliminate duplicates Z: 7 2.229 1.389 0.525 0.303 0.667 0.333 N 0.803 Z: 12 10.094 1.852 -0.037 0.678 0.909 0.727 CA 1.594 12 residues pruned to eliminate duplicates Z: 11 3.895 1.510 -0.054 0.277 0.900 0.400 CB 1.232 11 residues pruned to eliminate duplicates Z: 12 5.776 1.592 0.087 0.396 0.909 0.364 O 1.236 16 residues pruned to eliminate duplicates Z: 11 12.454 1.778 0.159 0.757 1.000 0.700 CA 1.520 10 residues pruned to eliminate duplicates Z: 11 11.162 1.863 0.107 0.690 0.900 0.600 CA 1.597 11 residues pruned to eliminate duplicates Z: 14 7.370 1.741 0.022 0.540 0.769 0.385 CA 1.437 14 residues pruned to eliminate duplicates Z: 16 10.397 1.684 0.455 0.355 0.867 0.533 CB 1.478 14 residues pruned to eliminate duplicates Z: 14 11.387 1.651 0.152 0.750 0.923 0.615 CA 1.440 14 residues pruned to eliminate duplicates Z: 13 12.393 1.750 0.148 0.715 1.000 0.583 CB 1.466 13 residues pruned to eliminate duplicates Z: 16 7.351 1.696 0.063 0.509 0.800 0.400 CB 1.304 16 residues pruned to eliminate duplicates Z: 13 8.617 1.772 -0.021 0.618 0.917 0.667 CA 1.400 13 residues pruned to eliminate duplicates Z: 9 6.044 1.764 0.367 0.523 0.750 0.125 N 1.155 9 residues pruned to eliminate duplicates Z: 11 7.237 1.646 0.642 0.418 0.800 0.300 N 1.154 11 residues pruned to eliminate duplicates Z: 8 8.464 1.933 0.833 0.463 0.714 0.571 N 1.313 8 residues pruned to eliminate duplicates Z: 7 9.296 1.950 0.470 0.628 1.000 0.833 N 1.173 7 residues pruned to eliminate duplicates Z: 10 14.097 1.837 0.998 0.750 0.889 0.778 CA 1.152 10 residues pruned to eliminate duplicates Z: 11 16.020 1.812 0.892 0.749 1.000 0.400 CA 1.184 10 residues pruned to eliminate duplicates Z: 11 17.317 1.815 0.925 0.784 1.000 0.600 CA 1.221 11 residues pruned to eliminate duplicates Z: 11 16.430 1.855 0.975 0.747 0.900 0.400 CA 1.264 11 residues pruned to eliminate duplicates Z: 10 10.195 1.777 0.236 0.646 1.000 0.667 CA 1.351 9 residues pruned to eliminate duplicates Z: 12 15.571 1.808 0.693 0.724 0.909 0.455 CA 1.379 13 residues pruned to eliminate duplicates Z: 13 11.132 1.705 0.223 0.756 1.000 0.667 CA 1.227 11 residues pruned to eliminate duplicates Z: 13 10.248 1.725 0.520 0.623 0.833 0.583 CA 1.206 13 residues pruned to eliminate duplicates Z: 13 12.965 1.889 0.301 0.593 0.917 0.417 N 1.519 19 residues pruned to eliminate duplicates Z: 11 10.750 1.881 0.480 0.638 0.800 0.500 CA 1.342 11 residues pruned to eliminate duplicates Z: 7 5.894 1.948 0.636 0.416 0.667 0.333 N 1.236 7 residues pruned to eliminate duplicates Z: 14 6.484 1.735 0.495 0.182 0.769 0.462 CB 1.322 14 residues pruned to eliminate duplicates Z: 8 3.756 1.543 -0.045 0.570 0.857 0.429 CB 1.050 4 residues pruned to eliminate duplicates Z: 9 6.855 1.473 0.409 0.780 0.875 0.625 N 1.042 9 residues pruned to eliminate duplicates Z: 8 4.704 1.563 0.091 0.762 0.857 0.429 CB 0.964 8 residues pruned to eliminate duplicates Z: 8 7.158 1.721 0.067 0.724 1.000 0.571 CB 1.204 8 residues pruned to eliminate duplicates Z: 6 9.334 1.596 0.375 0.867 1.000 1.000 N 1.392 7 residues pruned to eliminate duplicates Z: 7 6.603 1.730 0.215 0.627 0.833 0.500 CB 1.367 7 residues pruned to eliminate duplicates Z: 8 2.146 1.441 0.416 0.318 0.714 0.429 CA 0.681 8 residues pruned to eliminate duplicates Z: 7 4.590 1.554 0.355 0.431 0.833 0.167 CA 1.148 4 residues pruned to eliminate duplicates Z: 8 5.179 1.354 0.356 0.635 1.000 0.143 CA 0.939 Z: 7 9.030 1.597 0.573 0.773 1.000 0.333 CB 1.154 6 residues pruned to eliminate duplicates Z: 7 2.676 1.173 0.204 0.666 0.833 0.333 CA 0.797 7 residues pruned to eliminate duplicates Z: 6 3.868 1.340 0.899 0.520 0.600 0.400 C 1.111 6 residues pruned to eliminate duplicates 7 1.624 1.248 0.317 0.144 1.000 0.333 CB 0.626 ? Z: 6 3.642 1.532 0.069 0.563 0.800 0.200 N 1.170 Z: 7 8.351 1.598 0.529 0.750 0.833 0.667 N 1.340 11 residues pruned to eliminate duplicates Z: 9 9.304 1.478 0.590 0.808 1.000 0.875 CB 1.070 15 residues pruned to eliminate duplicates Z: 7 9.480 1.407 0.930 0.771 1.000 0.667 CB 1.121 8 residues pruned to eliminate duplicates Z: 8 6.794 1.383 0.567 0.733 0.857 0.571 N 1.121 8 residues pruned to eliminate duplicates Z: 9 6.189 1.524 0.596 0.402 0.875 0.500 CB 1.140 9 residues pruned to eliminate duplicates Z: 8 4.348 1.667 0.370 0.456 0.714 0.429 CB 1.054 9 residues pruned to eliminate duplicates Z: 6 4.386 1.821 0.234 0.484 0.800 0.600 CB 1.109 6 residues pruned to eliminate duplicates Z: 10 5.953 1.526 0.255 0.470 0.889 0.444 CB 1.202 5 residues pruned to eliminate duplicates Z: 6 5.075 1.685 0.380 0.532 0.800 0.200 CB 1.183 8 residues pruned to eliminate duplicates Z: 17 19.113 2.151 0.342 0.845 1.000 0.750 CB 1.230 17 residues pruned to eliminate duplicates Z: 19 20.158 2.190 0.301 0.709 0.833 0.556 CB 1.656 19 residues pruned to eliminate duplicates Z: 31 21.372 1.937 0.534 0.530 0.867 0.400 CB 1.471 29 residues pruned to eliminate duplicates Z: 15 22.593 2.308 0.222 0.847 1.000 0.857 CB 1.590 15 residues pruned to eliminate duplicates Z: 17 20.253 2.141 0.361 0.724 0.938 0.500 CB 1.514 17 residues pruned to eliminate duplicates Z: 26 19.417 1.997 0.533 0.502 0.880 0.360 CB 1.439 26 residues pruned to eliminate duplicates Z: 19 23.415 2.134 0.825 0.650 0.833 0.667 CB 1.478 19 residues pruned to eliminate duplicates Z: 18 24.203 2.182 0.584 0.662 0.941 0.647 N 1.553 18 residues pruned to eliminate duplicates Z: 17 27.396 2.256 0.604 0.728 0.938 0.562 CB 1.643 27 residues pruned to eliminate duplicates Z: 12 16.928 2.178 0.300 0.796 1.000 0.545 CB 1.391 12 residues pruned to eliminate duplicates Z: 22 16.906 1.939 0.590 0.638 0.762 0.429 CB 1.379 22 residues pruned to eliminate duplicates Z: 17 22.223 2.148 0.542 0.746 0.875 0.750 CB 1.539 17 residues pruned to eliminate duplicates Z: 22 29.996 2.223 0.680 0.718 0.952 0.476 CB 1.511 20 residues pruned to eliminate duplicates Z: 19 29.934 2.226 0.472 0.844 1.000 0.722 CB 1.602 19 residues pruned to eliminate duplicates Z: 21 31.392 2.222 0.675 0.772 0.950 0.600 CB 1.560 21 residues pruned to eliminate duplicates Z: 13 17.164 2.191 0.689 0.762 0.833 0.583 CB 1.272 13 residues pruned to eliminate duplicates Z: 7 6.096 2.089 0.051 0.673 1.000 0.500 CB 0.966 7 residues pruned to eliminate duplicates Z: 9 4.653 1.978 0.269 0.368 0.750 0.625 CB 1.006 9 residues pruned to eliminate duplicates Z: 7 4.000 1.737 0.330 0.494 0.833 0.500 CB 0.853 7 residues pruned to eliminate duplicates 190 residues left after pruning, divided into chains as follows: A: 10 B: 16 C: 8 D: 9 E: 20 F: 15 G: 20 H: 19 I: 11 J: 12 K: 13 L: 9 M: 6 N: 22 CC for partial structure against native data = 14.85 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.496, Connect. = 0.643 for dens.mod. cycle 1 = 0.300, Contrast = 0.560, Connect. = 0.670 for dens.mod. cycle 2 = 0.300, Contrast = 0.600, Connect. = 0.704 for dens.mod. cycle 3 = 0.300, Contrast = 0.591, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.584, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.579, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.574, Connect. = 0.723 for dens.mod. cycle 7 = 0.300, Contrast = 0.572, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.569, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.567, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3421 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 546 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 10.923 2.044 0.358 0.669 1.000 1.000 CB 1.375 B: 18 22.940 2.216 0.170 0.887 1.000 0.824 CB 1.547 C: 19 27.502 2.008 0.697 0.777 1.000 0.611 CB 1.490 D: 18 17.873 2.070 0.305 0.806 0.706 0.529 CB 1.741 18 residues pruned to eliminate duplicates E: 9 8.555 1.888 0.265 0.797 0.875 0.375 CA 1.116 7 residues pruned to eliminate duplicates F: 12 12.466 1.601 0.427 0.836 1.000 0.909 CB 1.232 12 residues pruned to eliminate duplicates G: 17 30.529 2.291 0.536 0.884 1.000 0.875 CB 1.568 18 residues pruned to eliminate duplicates H: 6 5.121 2.028 0.001 0.743 1.000 0.800 CB 0.907 6 residues pruned to eliminate duplicates I: 9 9.001 1.651 0.570 0.663 0.875 0.625 CB 1.206 J: 10 8.810 1.683 0.646 0.771 0.778 0.667 CA 1.073 K: 18 31.987 2.115 0.814 0.818 0.941 0.529 CB 1.631 19 residues pruned to eliminate duplicates L: 21 22.321 2.010 0.369 0.879 1.000 0.750 CB 1.315 21 residues pruned to eliminate duplicates M: 8 18.704 2.285 0.581 0.800 1.000 0.714 CB 1.504 8 residues pruned to eliminate duplicates N: 20 23.769 1.910 0.541 0.839 1.000 0.684 CB 1.383 20 residues pruned to eliminate duplicates O: 19 22.173 2.034 0.405 0.821 0.944 0.611 CB 1.466 17 residues pruned to eliminate duplicates P: 10 10.232 1.806 -0.104 0.817 1.000 0.667 CA 1.600 Q: 19 28.779 2.071 0.555 0.805 1.000 0.556 CB 1.613 19 residues pruned to eliminate duplicates R: 10 3.705 1.541 0.371 0.218 0.667 0.444 CB 1.222 S: 11 4.111 1.600 0.470 0.223 0.700 0.500 CB 1.093 T: 18 14.479 2.011 0.508 0.774 0.824 0.588 CB 1.103 18 residues pruned to eliminate duplicates U: 13 29.474 2.158 0.806 0.784 1.000 0.750 CB 1.700 13 residues pruned to eliminate duplicates V: 9 8.485 2.087 0.474 0.254 1.000 0.625 CB 1.293 W: 20 23.146 2.003 0.618 0.778 0.947 0.789 CB 1.354 20 residues pruned to eliminate duplicates X: 9 7.107 2.044 0.456 0.276 0.750 0.625 CB 1.450 9 residues pruned to eliminate duplicates Y: 22 27.720 1.996 0.646 0.873 0.952 0.667 CB 1.408 22 residues pruned to eliminate duplicates Z: 8 10.021 1.741 0.442 0.760 0.857 0.429 N 1.397 Z: 8 2.809 1.553 0.357 0.292 0.714 0.286 CB 0.890 Z: 9 6.715 1.523 0.345 0.764 0.875 0.750 CB 1.048 Z: 9 7.670 1.950 0.480 0.651 0.750 0.500 CB 1.088 Z: 10 9.341 1.864 0.245 0.549 0.889 0.444 N 1.439 10 residues pruned to eliminate duplicates Z: 7 5.541 1.608 0.326 0.389 1.000 0.333 CB 1.194 Z: 8 6.531 1.734 0.458 0.702 0.857 0.714 CB 0.948 8 residues pruned to eliminate duplicates Z: 18 27.114 2.077 0.485 0.873 1.000 0.765 CA 1.553 18 residues pruned to eliminate duplicates Z: 6 9.985 2.084 0.945 0.768 0.800 0.600 CB 1.086 Z: 13 17.298 1.797 0.469 0.837 0.917 0.750 CB 1.543 13 residues pruned to eliminate duplicates Z: 7 4.226 1.566 0.454 0.354 1.000 0.667 CA 0.888 5 residues pruned to eliminate duplicates Z: 8 3.455 1.370 0.245 0.281 0.857 0.571 CA 1.144 Z: 11 6.123 1.968 0.207 0.283 0.800 0.400 CB 1.302 11 residues pruned to eliminate duplicates Z: 10 8.373 1.966 0.844 0.754 0.778 0.556 CB 0.790 10 residues pruned to eliminate duplicates Z: 10 5.305 1.793 0.844 0.464 0.556 0.333 CB 0.999 8 residues pruned to eliminate duplicates Z: 10 2.595 1.697 0.087 0.245 0.556 0.556 CB 1.133 Z: 6 2.137 1.352 0.421 0.429 1.000 0.600 CB 0.535 Z: 6 5.190 1.644 0.198 0.424 1.000 0.400 O 1.276 Z: 10 10.749 1.661 0.648 0.776 0.889 0.444 CB 1.154 10 residues pruned to eliminate duplicates Z: 6 14.629 2.000 0.703 0.868 1.000 0.600 N 1.405 7 residues pruned to eliminate duplicates Z: 6 7.426 2.113 0.282 0.630 0.800 0.600 CB 1.357 6 residues pruned to eliminate duplicates Z: 16 5.282 1.876 0.182 0.178 0.667 0.200 CB 1.360 17 residues pruned to eliminate duplicates Z: 6 11.110 2.093 0.350 0.745 1.000 0.400 CB 1.413 6 residues pruned to eliminate duplicates Z: 17 17.803 2.112 0.363 0.781 0.875 0.500 CB 1.379 17 residues pruned to eliminate duplicates Z: 19 25.907 2.199 0.273 0.877 1.000 0.722 CB 1.583 19 residues pruned to eliminate duplicates Z: 21 26.722 2.047 0.645 0.820 1.000 0.700 CB 1.344 20 residues pruned to eliminate duplicates Z: 8 10.026 1.924 0.170 0.770 0.857 0.714 O 1.546 8 residues pruned to eliminate duplicates Z: 6 3.879 1.982 -0.083 0.385 0.800 0.400 CB 1.348 6 residues pruned to eliminate duplicates Z: 11 10.594 1.647 0.479 0.787 1.000 0.700 N 1.069 Z: 9 4.766 1.899 0.183 0.757 0.750 0.625 CB 0.796 9 residues pruned to eliminate duplicates Z: 10 8.769 1.746 0.485 0.778 0.778 0.444 CB 1.134 Z: 11 5.264 1.740 0.256 0.433 0.700 0.500 CB 1.166 11 residues pruned to eliminate duplicates Z: 10 6.956 1.721 0.228 0.744 1.000 0.444 CB 0.882 9 residues pruned to eliminate duplicates Z: 6 8.436 1.646 1.019 0.862 0.800 0.800 CB 1.042 6 residues pruned to eliminate duplicates Z: 6 2.870 1.559 0.144 0.378 0.800 0.800 N 1.024 Z: 17 24.777 2.155 0.580 0.848 0.938 0.812 CB 1.439 19 residues pruned to eliminate duplicates Z: 6 2.452 1.543 0.181 0.295 0.800 0.600 CA 0.947 Z: 12 5.217 1.659 0.336 0.453 0.727 0.364 CB 1.025 Z: 9 9.565 1.576 0.610 0.852 1.000 0.625 CB 0.986 Z: 18 30.007 2.068 0.731 0.844 0.941 0.765 CB 1.608 18 residues pruned to eliminate duplicates Z: 7 5.590 1.386 0.579 0.668 0.833 0.333 O 1.071 Z: 6 3.010 1.479 0.346 0.480 0.800 0.400 CA 0.862 Z: 10 8.123 1.931 1.300 0.876 0.556 0.222 CB 0.797 10 residues pruned to eliminate duplicates Z: 6 5.753 1.727 0.570 0.619 1.000 0.400 CB 0.848 Z: 12 8.732 1.591 0.104 0.688 0.909 0.727 CA 1.387 17 residues pruned to eliminate duplicates Z: 9 4.683 1.748 0.972 0.173 0.625 0.375 CB 1.142 9 residues pruned to eliminate duplicates Z: 7 5.956 1.669 -0.030 0.760 0.833 0.667 N 1.430 7 residues pruned to eliminate duplicates Z: 7 6.304 1.331 0.483 0.739 1.000 0.667 C 1.052 6 1.849 1.326 0.429 0.293 0.600 0.400 CB 0.918 ? Z: 8 2.822 1.490 0.463 0.243 0.571 0.286 CB 1.151 Z: 7 4.134 1.280 0.025 0.636 1.000 0.500 CA 1.133 Z: 8 2.650 1.594 0.093 0.301 0.857 0.714 N 0.838 Z: 6 4.464 1.363 0.227 0.542 1.000 0.400 CA 1.146 7 1.314 1.543 0.284 0.290 0.833 0.667 CB 0.411 ? Z: 11 21.584 1.845 1.160 0.819 1.000 0.800 CA 1.299 16 residues pruned to eliminate duplicates Z: 14 10.434 1.705 -0.009 0.700 0.923 0.615 N 1.546 13 residues pruned to eliminate duplicates Z: 8 5.096 1.696 0.274 0.339 0.714 0.286 O 1.487 8 residues pruned to eliminate duplicates Z: 8 2.093 1.526 0.370 0.246 0.429 0.286 N 1.184 Z: 6 4.815 1.376 0.554 0.461 1.000 0.800 N 1.048 Z: 8 7.601 1.747 0.666 0.732 0.714 0.714 CB 1.122 8 residues pruned to eliminate duplicates Z: 8 4.745 1.739 -0.036 0.560 0.857 0.571 CA 1.177 6 residues pruned to eliminate duplicates Z: 11 16.840 1.784 0.902 0.765 0.900 0.500 N 1.379 11 residues pruned to eliminate duplicates Z: 9 2.618 1.710 0.109 0.309 0.875 0.500 CB 0.689 Z: 8 7.293 1.713 0.320 0.644 0.857 0.714 CB 1.244 7 residues pruned to eliminate duplicates Z: 8 4.880 1.823 0.052 0.377 0.857 0.429 C 1.279 Z: 15 6.705 1.747 0.599 0.302 0.714 0.429 CB 1.120 11 residues pruned to eliminate duplicates Z: 7 5.367 1.828 0.843 0.754 0.833 0.500 CB 0.623 8 1.847 1.338 0.060 0.211 1.000 0.429 CB 0.693 ? Z: 9 10.832 1.870 0.684 0.841 0.875 0.750 CB 1.037 9 residues pruned to eliminate duplicates Z: 6 3.473 1.792 1.087 0.299 0.400 0.400 N 1.299 Z: 8 11.838 2.116 0.551 0.833 0.857 0.857 CB 1.193 8 residues pruned to eliminate duplicates Z: 10 5.672 1.816 0.095 0.377 0.778 0.333 N 1.394 Z: 10 6.942 1.798 0.416 0.554 0.778 0.667 CB 1.109 10 residues pruned to eliminate duplicates Z: 6 2.409 1.386 0.145 0.483 0.800 0.800 CB 0.863 Z: 6 2.678 1.106 0.679 0.294 1.000 0.400 C 0.812 Z: 7 3.189 1.868 0.086 0.378 0.667 0.500 N 1.096 Z: 6 2.479 1.321 0.583 0.406 0.600 0.400 CB 0.975 Z: 15 8.378 1.800 0.220 0.375 0.857 0.571 CB 1.360 17 residues pruned to eliminate duplicates Z: 6 3.997 1.449 0.781 0.364 0.800 0.600 CB 1.002 Z: 6 2.230 1.443 0.083 0.323 1.000 0.600 CB 0.776 Z: 12 17.911 2.209 0.446 0.738 1.000 0.727 CA 1.365 12 residues pruned to eliminate duplicates Z: 7 5.412 1.721 0.838 0.299 0.833 0.333 CB 1.049 Z: 6 2.605 1.781 0.073 0.316 0.800 0.600 N 0.934 Z: 6 4.843 1.377 0.734 0.520 0.800 0.400 CB 1.112 Z: 19 23.185 2.095 0.476 0.880 0.889 0.611 CB 1.441 19 residues pruned to eliminate duplicates Z: 6 5.199 1.451 0.510 0.519 0.800 0.800 N 1.301 3 residues pruned to eliminate duplicates Z: 6 8.654 1.930 0.465 0.820 1.000 0.200 CB 1.037 6 residues pruned to eliminate duplicates 6 1.388 1.279 0.133 0.313 0.600 0.400 CB 0.878 ? Z: 6 2.314 1.276 1.033 0.295 0.600 0.400 O 0.836 Z: 8 12.865 1.671 0.928 0.817 1.000 0.571 N 1.146 12 residues pruned to eliminate duplicates Z: 11 7.181 1.981 0.390 0.253 0.900 0.500 CB 1.217 12 residues pruned to eliminate duplicates Z: 10 3.434 1.372 0.323 0.403 0.667 0.333 CB 1.048 Z: 7 2.678 1.436 0.425 0.247 0.833 0.333 CB 0.859 Z: 12 4.616 1.687 0.470 0.221 0.636 0.182 CB 1.223 Z: 6 3.965 1.740 0.096 0.426 0.800 0.600 CB 1.255 6 residues pruned to eliminate duplicates Z: 7 2.682 1.267 0.247 0.483 1.000 0.667 C 0.705 Z: 6 8.267 1.857 0.226 0.860 1.000 0.800 CB 1.195 Z: 8 2.395 1.576 0.162 0.245 0.714 0.429 N 0.929 Z: 15 10.889 1.559 0.219 0.714 0.929 0.571 N 1.359 15 residues pruned to eliminate duplicates Z: 11 15.652 1.816 0.673 0.689 0.900 0.600 CA 1.522 11 residues pruned to eliminate duplicates Z: 6 2.238 1.264 0.187 0.277 0.800 0.600 CB 1.074 Z: 18 20.599 1.787 0.753 0.859 0.882 0.647 CB 1.331 18 residues pruned to eliminate duplicates 6 1.912 1.466 0.423 0.451 0.800 0.400 CB 0.539 ? Z: 12 4.310 1.537 0.693 0.157 0.636 0.273 N 1.195 Z: 7 4.921 1.723 0.779 0.705 0.833 0.667 CB 0.652 6 residues pruned to eliminate duplicates Z: 7 2.583 1.581 0.717 0.281 0.500 0.333 C 0.995 Z: 7 2.687 1.084 0.505 0.537 0.833 0.500 CA 0.778 Z: 9 2.834 1.633 0.403 0.346 0.625 0.500 CB 0.826 6 1.969 1.658 0.292 0.100 0.600 0.400 CB 1.142 ? Z: 8 3.872 1.614 0.166 0.391 0.714 0.429 CB 1.223 Z: 9 3.234 1.262 0.593 0.397 0.750 0.625 N 0.846 Z: 6 3.523 1.247 0.866 0.709 1.000 0.600 CB 0.560 Z: 6 6.487 1.378 0.288 0.825 1.000 0.800 CA 1.233 6 residues pruned to eliminate duplicates Z: 12 6.061 1.516 0.451 0.461 0.727 0.455 CA 1.189 6 1.825 1.142 0.334 0.469 0.800 0.400 CB 0.691 ? Z: 9 10.428 1.706 0.200 0.818 1.000 0.625 N 1.366 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 7 6.151 2.052 0.405 0.469 0.833 0.500 CB 1.078 7 residues pruned to eliminate duplicates Z: 9 12.616 1.928 0.641 0.672 0.875 0.500 CB 1.376 10 residues pruned to eliminate duplicates Z: 11 10.038 1.834 0.474 0.641 0.800 0.500 CB 1.287 11 residues pruned to eliminate duplicates Z: 10 8.143 1.953 0.663 0.458 0.667 0.444 CB 1.308 10 residues pruned to eliminate duplicates Z: 10 8.180 1.930 0.494 0.443 0.778 0.444 CB 1.289 10 residues pruned to eliminate duplicates Z: 10 10.098 1.854 0.511 0.716 0.778 0.444 CB 1.270 10 residues pruned to eliminate duplicates Z: 9 7.402 1.713 0.331 0.543 0.875 0.625 CB 1.258 9 residues pruned to eliminate duplicates Z: 6 6.781 2.088 0.511 0.242 1.000 0.600 CB 1.296 Z: 9 3.437 1.749 -0.078 0.345 0.750 0.375 CB 1.188 9 residues pruned to eliminate duplicates Z: 10 8.353 2.149 0.249 0.296 0.889 0.444 CB 1.466 16 residues pruned to eliminate duplicates Z: 15 13.536 2.123 0.274 0.406 0.929 0.357 CB 1.589 14 residues pruned to eliminate duplicates Z: 8 4.333 1.415 0.773 0.341 0.714 0.286 CB 1.087 6 residues pruned to eliminate duplicates Z: 8 11.786 1.674 0.849 0.756 1.000 0.857 CA 1.145 12 residues pruned to eliminate duplicates Z: 6 7.622 1.666 0.406 0.838 1.000 0.800 CA 1.088 6 residues pruned to eliminate duplicates Z: 8 6.411 1.596 0.145 0.562 1.000 0.429 CA 1.249 8 residues pruned to eliminate duplicates Z: 7 8.284 1.690 0.394 0.671 1.000 0.333 CA 1.226 7 residues pruned to eliminate duplicates Z: 9 7.799 1.671 0.701 0.604 0.750 0.500 N 1.172 9 residues pruned to eliminate duplicates Z: 8 8.580 1.710 0.898 0.599 0.714 0.429 CA 1.273 8 residues pruned to eliminate duplicates Z: 8 7.173 1.823 0.232 0.647 0.857 0.571 CB 1.228 7 residues pruned to eliminate duplicates Z: 9 10.766 1.831 0.717 0.653 0.750 0.375 CB 1.401 10 residues pruned to eliminate duplicates Z: 8 10.890 1.870 0.674 0.663 0.857 0.571 CB 1.319 8 residues pruned to eliminate duplicates Z: 9 10.820 1.788 0.577 0.731 0.875 0.875 CB 1.260 9 residues pruned to eliminate duplicates Z: 8 10.951 1.956 0.391 0.722 0.857 0.857 N 1.453 8 residues pruned to eliminate duplicates Z: 8 12.809 1.837 0.616 0.662 1.000 0.714 CB 1.403 8 residues pruned to eliminate duplicates Z: 8 10.035 1.853 0.994 0.546 0.714 0.429 CB 1.374 8 residues pruned to eliminate duplicates Z: 18 19.055 1.953 0.894 0.602 0.882 0.412 CB 1.285 18 residues pruned to eliminate duplicates Z: 19 32.810 2.062 0.693 0.815 1.000 0.611 CB 1.685 19 residues pruned to eliminate duplicates Z: 17 15.516 1.645 0.854 0.566 0.875 0.438 C 1.363 17 residues pruned to eliminate duplicates Z: 16 18.057 1.799 0.615 0.619 0.933 0.533 N 1.537 16 residues pruned to eliminate duplicates Z: 8 2.613 2.028 0.155 0.359 0.286 0.143 O 1.718 8 residues pruned to eliminate duplicates Z: 18 27.602 2.059 0.801 0.803 0.824 0.588 CB 1.683 18 residues pruned to eliminate duplicates Z: 18 29.129 2.108 0.743 0.677 0.941 0.588 CB 1.736 18 residues pruned to eliminate duplicates Z: 12 32.712 2.259 1.052 0.815 1.000 0.727 CB 1.618 12 residues pruned to eliminate duplicates Z: 21 29.598 2.030 0.751 0.769 0.950 0.600 CB 1.545 21 residues pruned to eliminate duplicates Z: 11 27.951 2.240 1.108 0.752 0.900 0.500 CB 1.662 11 residues pruned to eliminate duplicates Z: 13 14.647 2.070 0.478 0.598 0.833 0.583 CB 1.510 13 residues pruned to eliminate duplicates Z: 13 19.352 2.168 0.824 0.644 0.833 0.667 CB 1.481 13 residues pruned to eliminate duplicates Z: 12 25.052 2.173 1.003 0.840 0.909 0.727 CB 1.425 12 residues pruned to eliminate duplicates Z: 19 18.113 1.930 0.687 0.499 0.833 0.500 N 1.575 19 residues pruned to eliminate duplicates Z: 10 27.813 2.284 0.940 0.872 1.000 0.889 CB 1.524 10 residues pruned to eliminate duplicates Z: 12 18.162 2.097 0.869 0.676 0.818 0.545 N 1.453 12 residues pruned to eliminate duplicates Z: 10 25.051 2.293 1.010 0.746 0.889 0.444 N 1.636 10 residues pruned to eliminate duplicates Z: 7 6.037 1.734 0.448 0.345 1.000 0.667 CB 1.162 6 residues pruned to eliminate duplicates Z: 11 8.560 1.832 0.311 0.658 0.700 0.400 CB 1.391 11 residues pruned to eliminate duplicates Z: 14 7.288 1.789 0.253 0.364 0.846 0.308 CB 1.234 11 residues pruned to eliminate duplicates Z: 12 14.559 2.010 0.482 0.821 0.909 0.727 CA 1.227 7 residues pruned to eliminate duplicates Z: 13 13.760 1.907 0.403 0.820 0.917 0.500 CB 1.227 22 residues pruned to eliminate duplicates Z: 9 6.548 1.853 0.362 0.607 0.875 0.500 CB 0.947 9 residues pruned to eliminate duplicates Z: 14 13.828 1.955 0.839 0.665 0.846 0.538 CB 1.082 13 residues pruned to eliminate duplicates Z: 13 13.746 1.981 0.599 0.678 0.917 0.583 CB 1.160 13 residues pruned to eliminate duplicates Z: 13 17.728 2.046 0.635 0.819 0.917 0.667 CB 1.265 13 residues pruned to eliminate duplicates Z: 14 14.560 1.926 0.605 0.809 0.923 0.692 CB 1.082 14 residues pruned to eliminate duplicates Z: 13 17.550 1.953 0.833 0.768 0.917 0.667 CB 1.217 13 residues pruned to eliminate duplicates Z: 7 7.388 1.839 1.037 0.472 0.833 0.500 CB 0.994 7 residues pruned to eliminate duplicates Z: 10 2.291 1.434 0.429 0.277 0.667 0.222 CB 0.719 Z: 13 7.631 1.609 0.395 0.603 0.917 0.417 CB 0.970 13 residues pruned to eliminate duplicates Z: 7 4.302 1.763 0.548 0.417 0.833 0.500 CB 0.843 7 residues pruned to eliminate duplicates Z: 8 4.856 1.874 0.527 0.389 0.714 0.429 CB 1.010 8 residues pruned to eliminate duplicates Z: 7 3.769 1.914 0.553 0.451 0.667 0.333 CB 0.817 7 residues pruned to eliminate duplicates Z: 14 5.424 1.756 0.251 0.389 0.769 0.154 CB 1.002 24 residues pruned to eliminate duplicates Z: 13 8.657 1.712 0.320 0.421 0.917 0.417 CB 1.310 13 residues pruned to eliminate duplicates Z: 16 4.861 1.646 0.322 0.303 0.733 0.200 CB 0.979 16 residues pruned to eliminate duplicates Z: 17 10.956 1.797 0.606 0.545 0.750 0.438 CB 1.211 17 residues pruned to eliminate duplicates Z: 10 8.259 1.825 0.724 0.481 0.889 0.444 CB 1.003 10 residues pruned to eliminate duplicates Z: 14 8.430 1.869 0.347 0.518 0.615 0.231 CB 1.482 14 residues pruned to eliminate duplicates Z: 9 8.487 2.064 0.279 0.467 0.750 0.500 CB 1.567 9 residues pruned to eliminate duplicates Z: 9 10.958 1.903 0.717 0.526 0.875 0.625 CB 1.320 9 residues pruned to eliminate duplicates Z: 9 15.216 1.792 1.197 0.668 1.000 0.500 CB 1.170 8 residues pruned to eliminate duplicates Z: 9 15.578 1.759 1.014 0.725 1.000 0.500 CB 1.269 9 residues pruned to eliminate duplicates Z: 9 8.230 1.696 0.947 0.659 0.875 0.250 CB 0.869 9 residues pruned to eliminate duplicates Z: 10 2.696 1.443 0.238 0.227 0.778 0.444 CA 0.890 Z: 14 12.049 1.778 0.097 0.597 1.000 0.462 N 1.562 14 residues pruned to eliminate duplicates Z: 10 8.902 1.773 0.017 0.566 1.000 0.333 N 1.544 10 residues pruned to eliminate duplicates Z: 11 7.457 1.692 0.063 0.520 0.900 0.500 N 1.427 11 residues pruned to eliminate duplicates Z: 11 12.645 1.794 0.658 0.482 0.900 0.300 O 1.521 12 residues pruned to eliminate duplicates Z: 11 9.366 1.724 0.265 0.626 0.800 0.700 CB 1.508 11 residues pruned to eliminate duplicates Z: 15 11.182 1.734 0.284 0.524 1.000 0.571 N 1.311 13 residues pruned to eliminate duplicates Z: 15 11.487 1.699 0.245 0.653 0.857 0.643 O 1.469 15 residues pruned to eliminate duplicates Z: 13 8.753 1.754 0.179 0.411 1.000 0.667 N 1.341 18 residues pruned to eliminate duplicates Z: 10 5.361 1.807 -0.131 0.570 0.667 0.333 C 1.596 10 residues pruned to eliminate duplicates Z: 17 8.978 1.667 0.151 0.523 0.812 0.438 N 1.408 16 residues pruned to eliminate duplicates Z: 9 11.787 1.927 0.262 0.777 1.000 0.625 CA 1.341 9 residues pruned to eliminate duplicates Z: 6 8.023 2.003 0.324 0.732 0.800 0.200 CA 1.373 6 residues pruned to eliminate duplicates Z: 12 14.225 1.700 0.754 0.759 1.000 0.636 CA 1.143 12 residues pruned to eliminate duplicates Z: 10 9.098 1.889 0.452 0.613 0.778 0.444 CA 1.277 10 residues pruned to eliminate duplicates Z: 10 11.103 1.880 0.747 0.649 0.778 0.556 CA 1.262 10 residues pruned to eliminate duplicates Z: 9 13.607 1.994 0.673 0.704 0.875 0.625 CA 1.370 9 residues pruned to eliminate duplicates Z: 10 12.278 1.899 0.387 0.694 1.000 0.556 CA 1.301 10 residues pruned to eliminate duplicates 7 1.994 1.727 0.682 0.495 0.333 0.167 CB 0.845 ? Z: 7 3.930 1.617 0.715 0.468 0.667 0.167 CB 0.897 6 residues pruned to eliminate duplicates Z: 13 11.123 1.765 0.222 0.614 1.000 0.583 N 1.337 13 residues pruned to eliminate duplicates Z: 12 10.378 1.766 0.192 0.684 1.000 0.636 CA 1.256 12 residues pruned to eliminate duplicates Z: 7 5.476 1.597 0.227 0.735 0.833 0.667 CA 1.108 7 residues pruned to eliminate duplicates Z: 10 6.750 1.637 0.438 0.479 0.889 0.444 CA 1.099 9 residues pruned to eliminate duplicates Z: 11 8.343 1.604 0.524 0.696 0.900 0.600 N 1.003 11 residues pruned to eliminate duplicates Z: 14 7.871 1.691 0.291 0.564 0.846 0.538 N 1.110 13 residues pruned to eliminate duplicates Z: 10 10.106 1.800 0.296 0.835 1.000 1.000 N 1.082 12 residues pruned to eliminate duplicates Z: 12 10.543 1.742 0.345 0.677 0.909 0.545 CA 1.268 13 residues pruned to eliminate duplicates Z: 10 7.039 1.534 0.388 0.718 0.889 0.667 CB 1.018 10 residues pruned to eliminate duplicates Z: 14 6.814 1.467 0.366 0.579 0.769 0.462 CB 1.136 11 residues pruned to eliminate duplicates Z: 7 5.415 1.641 0.045 0.755 1.000 0.833 CB 1.027 7 residues pruned to eliminate duplicates Z: 8 5.828 1.536 0.444 0.572 0.714 0.571 CB 1.298 8 residues pruned to eliminate duplicates Z: 10 7.710 1.638 0.304 0.478 0.889 0.556 N 1.385 10 residues pruned to eliminate duplicates Z: 8 5.215 1.511 0.362 0.773 0.857 0.714 N 0.878 8 residues pruned to eliminate duplicates Z: 8 6.988 1.562 0.352 0.447 1.000 0.571 CA 1.320 8 residues pruned to eliminate duplicates Z: 8 6.724 1.711 0.204 0.699 1.000 0.714 CB 1.029 8 residues pruned to eliminate duplicates Z: 6 2.360 1.590 0.543 0.171 0.800 0.200 N 0.801 6 residues pruned to eliminate duplicates Z: 6 2.292 1.584 0.715 0.213 0.600 0.200 N 0.882 6 residues pruned to eliminate duplicates Z: 7 9.049 1.726 0.937 0.673 1.000 0.500 CB 0.942 Z: 9 7.840 1.463 0.893 0.595 0.875 0.250 CB 1.044 9 residues pruned to eliminate duplicates Z: 7 6.706 1.656 0.883 0.683 0.833 0.333 CB 0.891 7 residues pruned to eliminate duplicates Z: 7 4.590 1.545 0.741 0.366 0.667 0.333 C 1.207 Z: 7 9.730 1.500 0.730 0.750 1.000 0.500 CA 1.224 13 residues pruned to eliminate duplicates Z: 6 7.360 1.615 0.469 0.636 1.000 0.600 O 1.221 6 residues pruned to eliminate duplicates Z: 6 8.052 1.513 0.715 0.729 1.000 0.800 CA 1.130 8 residues pruned to eliminate duplicates Z: 7 6.327 1.415 0.621 0.722 0.833 0.667 C 1.106 7 residues pruned to eliminate duplicates Z: 19 32.792 2.218 0.725 0.695 0.944 0.500 CA 1.790 32 residues pruned to eliminate duplicates Z: 21 24.817 2.110 0.448 0.766 1.000 0.650 CB 1.435 23 residues pruned to eliminate duplicates Z: 17 25.066 2.248 0.327 0.830 1.000 0.750 CB 1.579 17 residues pruned to eliminate duplicates Z: 18 21.087 2.237 0.404 0.625 0.882 0.647 CB 1.641 18 residues pruned to eliminate duplicates Z: 19 25.927 2.173 0.569 0.724 0.944 0.778 CB 1.549 19 residues pruned to eliminate duplicates Z: 19 22.098 2.141 0.525 0.587 0.889 0.444 CB 1.652 19 residues pruned to eliminate duplicates Z: 18 27.784 2.199 0.661 0.736 0.882 0.529 CA 1.693 18 residues pruned to eliminate duplicates Z: 21 27.100 2.109 0.637 0.688 0.900 0.600 N 1.643 21 residues pruned to eliminate duplicates Z: 19 32.894 2.197 0.739 0.700 0.944 0.556 CA 1.790 20 residues pruned to eliminate duplicates Z: 18 31.828 2.066 0.751 0.878 0.941 0.765 CB 1.646 18 residues pruned to eliminate duplicates Z: 18 25.722 2.262 0.526 0.643 0.882 0.412 N 1.791 18 residues pruned to eliminate duplicates Z: 10 23.286 2.075 0.758 0.799 1.000 0.556 CA 1.638 9 residues pruned to eliminate duplicates Z: 16 32.653 2.302 0.555 0.880 1.000 0.800 CA 1.706 16 residues pruned to eliminate duplicates Z: 19 26.949 2.113 0.670 0.710 0.944 0.611 CA 1.575 19 residues pruned to eliminate duplicates Z: 9 22.420 2.176 1.052 0.780 1.000 0.750 CB 1.387 9 residues pruned to eliminate duplicates Z: 21 33.084 2.159 0.787 0.754 0.950 0.600 CB 1.610 20 residues pruned to eliminate duplicates Z: 20 27.607 2.111 0.546 0.862 1.000 0.684 CB 1.424 19 residues pruned to eliminate duplicates Z: 21 27.180 2.118 0.441 0.853 1.000 0.800 CB 1.471 21 residues pruned to eliminate duplicates Z: 12 7.528 1.799 0.524 0.411 0.727 0.273 CB 1.250 12 residues pruned to eliminate duplicates Z: 12 5.145 2.057 0.285 0.615 0.727 0.364 CB 0.724 12 residues pruned to eliminate duplicates 200 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 6 D: 9 E: 17 F: 8 G: 9 H: 18 I: 18 J: 16 K: 17 L: 12 M: 12 N: 12 O: 8 P: 23 CC for partial structure against native data = 14.53 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.484, Connect. = 0.641 for dens.mod. cycle 1 = 0.300, Contrast = 0.559, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.601, Connect. = 0.706 for dens.mod. cycle 3 = 0.300, Contrast = 0.593, Connect. = 0.712 for dens.mod. cycle 4 = 0.300, Contrast = 0.587, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.582, Connect. = 0.720 for dens.mod. cycle 6 = 0.300, Contrast = 0.579, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.575, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.573, Connect. = 0.727 for dens.mod. cycle 9 = 0.300, Contrast = 0.571, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3426 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 564 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 21.590 2.047 0.788 0.757 0.900 0.500 CA 1.649 B: 15 13.164 2.026 0.510 0.357 0.857 0.571 CB 1.565 C: 7 7.571 1.977 0.167 0.520 1.000 0.833 CB 1.314 6 residues pruned to eliminate duplicates D: 6 8.958 2.006 0.613 0.598 0.800 0.800 CB 1.410 6 residues pruned to eliminate duplicates E: 16 22.706 2.156 0.458 0.898 0.933 0.800 CB 1.430 F: 7 7.279 2.139 0.571 0.810 0.667 0.500 CB 1.013 G: 18 27.501 2.085 0.602 0.795 0.882 0.647 CB 1.747 11 residues pruned to eliminate duplicates H: 12 22.244 2.177 0.806 0.862 0.909 0.636 CB 1.378 12 residues pruned to eliminate duplicates I: 15 30.424 2.257 0.792 0.838 0.929 0.571 CB 1.618 16 residues pruned to eliminate duplicates J: 7 9.042 1.837 0.588 0.745 0.833 0.833 CB 1.220 K: 14 21.564 2.172 0.588 0.807 0.923 0.769 CB 1.437 14 residues pruned to eliminate duplicates L: 7 9.181 2.104 0.519 0.786 0.833 0.333 CB 1.094 7 residues pruned to eliminate duplicates M: 6 5.838 1.579 0.588 0.783 1.000 1.000 CB 0.811 7 residues pruned to eliminate duplicates N: 18 17.496 1.996 0.689 0.774 0.765 0.294 CB 1.292 17 residues pruned to eliminate duplicates O: 16 23.808 2.147 0.468 0.865 1.000 0.867 CA 1.429 16 residues pruned to eliminate duplicates P: 15 32.586 2.306 0.719 0.910 1.000 0.786 CB 1.558 15 residues pruned to eliminate duplicates Q: 19 21.546 2.064 0.209 0.881 0.944 0.778 CB 1.560 15 residues pruned to eliminate duplicates R: 6 5.700 1.813 0.713 0.741 0.800 0.400 CB 0.827 6 residues pruned to eliminate duplicates S: 17 30.447 2.156 0.692 0.814 0.938 0.688 CB 1.694 18 residues pruned to eliminate duplicates T: 7 3.522 1.907 -0.013 0.396 0.667 0.333 CB 1.278 U: 9 6.546 1.765 0.419 0.415 0.750 0.500 O 1.346 V: 17 18.730 1.887 0.739 0.770 0.938 0.562 CB 1.199 14 residues pruned to eliminate duplicates W: 6 6.410 1.975 0.578 0.259 0.800 0.400 CB 1.515 X: 6 6.400 1.975 0.085 0.573 0.800 0.600 CB 1.556 8 residues pruned to eliminate duplicates Y: 17 19.683 2.015 0.446 0.809 0.938 0.812 CB 1.376 17 residues pruned to eliminate duplicates Z: 14 33.017 2.147 0.973 0.847 0.923 0.769 CB 1.738 15 residues pruned to eliminate duplicates Z: 13 14.862 1.797 0.486 0.782 0.917 0.750 CB 1.367 Z: 8 6.158 1.782 0.618 0.219 0.857 0.429 CB 1.311 8 residues pruned to eliminate duplicates Z: 13 7.154 1.927 0.306 0.383 0.750 0.500 CB 1.239 13 residues pruned to eliminate duplicates Z: 7 10.808 1.864 0.983 0.804 1.000 0.333 CB 0.916 6 residues pruned to eliminate duplicates Z: 6 2.396 1.430 0.234 0.450 0.600 0.400 N 1.065 Z: 8 5.078 1.474 0.349 0.643 0.857 0.571 CB 0.986 Z: 8 6.654 1.781 0.425 0.527 0.714 0.571 CB 1.351 Z: 8 9.896 1.860 0.517 0.572 0.857 0.571 CA 1.443 8 residues pruned to eliminate duplicates Z: 16 22.987 1.995 0.701 0.779 0.933 0.600 CB 1.465 16 residues pruned to eliminate duplicates Z: 9 8.312 1.907 0.423 0.615 0.750 0.625 CB 1.294 6 residues pruned to eliminate duplicates Z: 11 14.690 2.026 0.643 0.668 0.800 0.300 CB 1.494 11 residues pruned to eliminate duplicates Z: 8 2.670 1.736 0.050 0.341 0.714 0.571 CB 0.922 Z: 10 9.942 1.741 0.164 0.748 0.889 0.444 N 1.474 Z: 6 4.137 1.725 0.381 0.289 1.000 0.400 N 0.984 Z: 7 5.298 1.530 0.351 0.779 0.833 0.833 CB 0.982 Z: 6 3.994 2.017 0.434 0.401 0.600 0.400 CB 1.143 6 residues pruned to eliminate duplicates Z: 7 6.760 1.524 0.364 0.724 1.000 1.000 N 1.084 Z: 6 7.681 1.498 0.587 0.818 1.000 0.600 CA 1.096 Z: 13 9.326 2.022 0.267 0.358 0.833 0.417 CB 1.470 20 residues pruned to eliminate duplicates Z: 6 4.129 1.508 0.437 0.665 0.800 0.600 CB 0.914 Z: 8 5.914 1.522 0.706 0.580 0.857 0.571 O 0.930 Z: 17 26.042 2.042 0.794 0.770 0.875 0.750 CB 1.599 16 residues pruned to eliminate duplicates Z: 12 9.885 1.939 0.189 0.519 0.909 0.727 N 1.395 12 residues pruned to eliminate duplicates Z: 10 17.789 2.167 0.530 0.794 1.000 0.667 CB 1.382 10 residues pruned to eliminate duplicates Z: 6 3.129 1.738 0.583 0.483 1.000 0.600 N 0.518 Z: 7 11.612 2.173 0.363 0.734 0.833 0.167 CA 1.557 8 residues pruned to eliminate duplicates Z: 8 4.621 1.614 -0.052 0.889 1.000 0.714 CB 0.822 Z: 6 2.788 1.571 0.511 0.795 1.000 0.800 CB 0.406 Z: 6 7.190 2.060 0.243 0.856 1.000 1.000 CB 0.926 Z: 9 6.009 1.815 0.318 0.594 0.750 0.750 CB 1.083 7 residues pruned to eliminate duplicates Z: 15 23.141 2.290 0.259 0.880 1.000 1.000 CA 1.554 15 residues pruned to eliminate duplicates Z: 6 6.754 2.008 0.109 0.776 1.000 0.800 CB 1.063 6 residues pruned to eliminate duplicates Z: 12 10.157 1.907 0.516 0.798 0.727 0.545 CB 1.122 12 residues pruned to eliminate duplicates Z: 9 3.335 1.890 0.458 0.223 0.625 0.250 CB 0.946 Z: 14 10.867 1.644 0.238 0.683 0.923 0.692 O 1.357 10 residues pruned to eliminate duplicates Z: 15 2.521 1.447 0.143 0.161 0.714 0.143 CB 0.863 7 residues pruned to eliminate duplicates Z: 6 2.153 1.553 0.317 0.296 0.600 0.400 N 0.987 Z: 6 4.410 1.610 0.828 0.820 1.000 0.800 CB 0.508 5 residues pruned to eliminate duplicates Z: 15 29.419 2.149 0.605 0.828 1.000 0.786 CB 1.716 16 residues pruned to eliminate duplicates Z: 12 9.981 1.660 0.043 0.740 1.000 0.818 CA 1.402 12 residues pruned to eliminate duplicates Z: 10 3.360 1.407 0.854 0.447 0.556 0.333 N 0.816 Z: 8 8.803 2.056 0.258 0.702 1.000 0.857 CB 1.070 8 residues pruned to eliminate duplicates Z: 6 8.104 1.543 0.507 0.777 1.000 0.400 CB 1.220 Z: 7 2.015 1.978 -0.118 0.117 0.667 0.333 CB 1.146 Z: 17 26.942 2.097 0.510 0.877 1.000 0.812 CB 1.545 17 residues pruned to eliminate duplicates Z: 9 5.218 1.795 0.322 0.390 0.625 0.500 C 1.397 Z: 7 9.444 1.731 0.375 0.803 1.000 0.667 N 1.243 Z: 20 18.401 1.820 0.565 0.863 0.842 0.421 CB 1.292 20 residues pruned to eliminate duplicates Z: 6 2.780 1.619 0.230 0.315 0.800 0.600 N 0.957 Z: 13 16.430 1.872 0.627 0.804 0.833 0.583 CB 1.433 13 residues pruned to eliminate duplicates Z: 18 25.834 1.914 0.590 0.858 1.000 0.882 CB 1.516 18 residues pruned to eliminate duplicates Z: 7 11.322 1.553 0.720 0.846 1.000 0.667 CB 1.286 Z: 18 32.940 2.111 0.728 0.867 0.941 0.765 CB 1.702 18 residues pruned to eliminate duplicates Z: 6 3.680 1.500 0.436 0.780 0.800 0.600 CB 0.746 Z: 7 2.634 1.774 0.428 0.307 0.667 0.333 N 0.789 Z: 7 5.468 1.416 0.420 0.814 0.833 0.667 C 1.013 7 residues pruned to eliminate duplicates Z: 15 7.031 1.911 0.194 0.383 0.714 0.571 CB 1.305 15 residues pruned to eliminate duplicates Z: 19 25.299 2.149 0.572 0.826 0.944 0.556 CB 1.409 19 residues pruned to eliminate duplicates 6 1.144 1.461 0.777 0.297 0.600 0.600 N 0.412 ? Z: 19 17.944 1.970 0.409 0.847 0.944 0.667 CB 1.198 17 residues pruned to eliminate duplicates Z: 16 30.498 2.108 0.682 0.873 1.000 0.867 CA 1.617 21 residues pruned to eliminate duplicates Z: 9 2.083 1.307 0.089 0.277 0.625 0.375 CA 1.065 Z: 7 3.185 1.540 0.193 0.292 0.833 0.500 CB 1.072 Z: 6 3.251 1.350 0.299 0.442 0.800 0.600 CA 1.100 Z: 8 7.319 1.769 0.363 0.847 0.857 0.857 N 0.994 8 residues pruned to eliminate duplicates Z: 8 3.497 1.404 0.262 0.375 0.714 0.286 O 1.194 Z: 8 5.338 1.637 0.090 0.878 1.000 0.571 N 0.821 8 residues pruned to eliminate duplicates Z: 7 3.206 1.397 1.060 0.279 0.667 0.500 CB 0.876 Z: 12 6.685 1.657 0.620 0.419 0.727 0.455 N 1.123 Z: 9 6.336 1.575 0.726 0.409 0.750 0.375 N 1.209 6 residues pruned to eliminate duplicates Z: 11 4.865 1.382 0.536 0.403 0.800 0.400 CB 1.003 11 residues pruned to eliminate duplicates Z: 9 5.918 1.637 0.962 0.711 0.750 0.500 CB 0.717 7 1.787 1.513 0.185 0.388 0.500 0.333 O 0.916 ? 6 1.339 1.493 0.498 0.298 0.400 0.400 N 0.838 ? Z: 8 7.221 1.779 0.716 0.643 0.857 0.286 CB 0.913 8 residues pruned to eliminate duplicates Z: 10 5.767 1.420 0.270 0.751 0.889 0.667 CB 0.958 7 residues pruned to eliminate duplicates 7 1.996 1.567 0.221 0.342 0.667 0.500 CB 0.758 ? Z: 9 3.490 1.520 0.674 0.193 0.750 0.375 CB 0.933 Z: 6 3.063 1.725 0.311 0.334 0.600 0.400 C 1.210 Z: 6 5.249 1.750 0.068 0.627 1.000 0.600 CB 1.114 Z: 12 9.811 1.606 0.148 0.776 1.000 0.545 N 1.258 12 residues pruned to eliminate duplicates Z: 9 2.804 1.522 0.407 0.186 0.625 0.500 N 1.079 Z: 7 2.772 1.445 0.242 0.360 0.833 0.500 CB 0.880 12 1.925 1.521 0.364 0.228 0.455 0.182 CB 0.844 ? Z: 8 8.168 1.945 0.408 0.739 0.714 0.571 N 1.273 8 residues pruned to eliminate duplicates Z: 12 5.721 1.457 0.597 0.379 0.818 0.364 CB 1.031 Z: 12 3.340 1.449 0.133 0.338 0.727 0.182 CB 1.008 Z: 7 5.997 1.484 0.869 0.387 1.000 0.667 CB 0.995 Z: 8 4.476 1.509 0.697 0.496 0.714 0.429 N 0.929 Z: 6 4.459 1.883 0.229 0.438 0.600 0.600 N 1.532 6 residues pruned to eliminate duplicates Z: 6 6.010 1.394 0.575 0.808 1.000 0.600 CA 0.936 Z: 11 8.698 1.911 0.054 0.610 0.900 0.600 CA 1.367 6 residues pruned to eliminate duplicates Z: 6 3.199 1.261 0.219 0.842 1.000 0.800 CB 0.694 Z: 7 2.689 1.608 0.571 0.294 0.833 0.500 N 0.657 Z: 6 4.258 1.541 0.175 0.436 1.000 0.600 C 1.124 Z: 13 8.169 1.907 0.630 0.364 0.667 0.417 N 1.316 13 residues pruned to eliminate duplicates Z: 6 2.234 1.526 -0.149 0.459 1.000 0.600 CB 0.801 Z: 6 5.212 1.346 0.608 0.796 1.000 0.800 N 0.831 Z: 6 3.704 1.172 0.508 0.792 1.000 0.800 N 0.725 Z: 6 4.731 1.789 0.331 0.449 0.800 0.600 CB 1.170 6 residues pruned to eliminate duplicates Z: 9 3.362 1.402 0.610 0.231 0.750 0.500 C 0.961 Z: 7 2.895 1.260 0.460 0.198 0.833 0.500 O 1.105 Z: 12 8.595 1.523 0.208 0.731 0.909 0.545 O 1.259 11 residues pruned to eliminate duplicates Z: 6 4.827 1.434 0.983 0.661 0.800 0.600 N 0.818 Z: 6 2.626 1.368 0.089 0.390 1.000 0.600 CB 0.885 6 residues pruned to eliminate duplicates Z: 7 3.935 1.374 0.698 0.525 0.833 0.333 CB 0.806 Z: 8 3.486 1.342 0.806 0.361 0.714 0.571 CB 0.885 6 1.880 1.565 -0.152 0.457 0.800 0.600 CB 0.827 ? Z: 6 4.533 1.636 0.428 0.423 0.800 0.400 CA 1.176 Z: 9 3.582 1.327 0.531 0.274 0.875 0.500 CB 0.920 7 residues pruned to eliminate duplicates Z: 6 2.186 1.434 0.279 0.100 0.800 0.600 CB 1.111 Z: 7 2.429 1.272 -0.007 0.380 0.833 0.667 CB 1.071 Z: 16 22.311 2.016 0.526 0.766 0.933 0.733 CB 1.585 16 residues pruned to eliminate duplicates Z: 6 7.213 1.465 0.876 0.836 1.000 1.000 CB 0.878 Z: 6 2.257 1.375 0.057 0.223 0.800 0.200 N 1.200 Z: 9 8.134 1.654 0.130 0.760 1.000 0.375 CA 1.221 9 residues pruned to eliminate duplicates Z: 10 5.830 1.461 0.356 0.526 0.889 0.333 O 1.076 6 1.906 1.346 0.688 0.342 0.800 0.400 N 0.557 ? 6 1.166 1.358 0.144 0.148 0.800 0.200 CB 0.647 ? Z: 6 5.567 1.546 0.457 0.843 0.800 0.800 N 1.029 6 residues pruned to eliminate duplicates Z: 7 2.986 1.745 -0.052 0.459 0.833 0.500 CB 0.923 Z: 6 7.114 1.600 0.737 0.545 1.000 0.600 CB 1.096 Z: 8 3.975 1.368 0.443 0.340 1.000 0.571 CA 0.906 4 residues pruned to eliminate duplicates Z: 6 2.273 1.188 0.018 0.442 1.000 0.800 CB 0.892 Z: 6 3.424 1.333 0.850 0.485 0.800 0.600 N 0.788 7 residues pruned to eliminate duplicates Z: 7 2.513 1.629 -0.142 0.341 0.833 0.500 CA 1.047 6 residues pruned to eliminate duplicates Z: 10 3.864 1.595 0.708 0.272 0.778 0.444 CB 0.787 10 residues pruned to eliminate duplicates Z: 10 6.796 1.629 0.201 0.805 0.667 0.444 N 1.331 10 residues pruned to eliminate duplicates Z: 7 2.169 1.120 0.279 0.538 0.833 0.500 N 0.714 Z: 6 2.789 1.547 0.575 0.457 0.600 0.600 CA 0.892 Using tripeptides from previous cycle as seeds Z: 6 2.353 1.294 0.713 0.338 0.800 0.200 O 0.709 6 residues pruned to eliminate duplicates Z: 7 6.531 1.621 0.614 0.448 0.833 0.333 CA 1.290 7 residues pruned to eliminate duplicates Z: 10 6.002 1.526 0.462 0.325 0.889 0.444 N 1.222 24 residues pruned to eliminate duplicates Z: 6 2.932 1.276 0.521 0.299 1.000 0.600 CA 0.845 6 residues pruned to eliminate duplicates Z: 9 4.103 1.548 0.736 0.338 0.625 0.250 N 1.031 7 residues pruned to eliminate duplicates Z: 6 4.214 1.552 0.264 0.373 1.000 0.600 N 1.100 6 residues pruned to eliminate duplicates Z: 6 6.438 1.665 0.416 0.530 1.000 0.800 CB 1.186 5 residues pruned to eliminate duplicates Z: 10 10.300 1.822 0.665 0.653 0.778 0.667 CB 1.263 16 residues pruned to eliminate duplicates Z: 10 10.833 1.887 0.562 0.712 0.778 0.556 CB 1.299 9 residues pruned to eliminate duplicates Z: 9 12.597 1.896 0.709 0.764 0.875 0.625 CB 1.243 11 residues pruned to eliminate duplicates Z: 9 8.239 1.786 0.855 0.596 0.625 0.625 CB 1.284 9 residues pruned to eliminate duplicates Z: 9 6.815 1.899 0.151 0.613 0.875 0.500 CB 1.133 9 residues pruned to eliminate duplicates Z: 10 7.554 1.912 0.276 0.501 0.778 0.667 CB 1.325 10 residues pruned to eliminate duplicates Z: 10 11.257 1.929 0.394 0.639 0.889 0.333 CB 1.378 9 residues pruned to eliminate duplicates Z: 6 7.987 1.803 0.557 0.362 1.000 0.800 CA 1.476 5 residues pruned to eliminate duplicates Z: 7 7.548 1.736 0.900 0.361 1.000 0.333 CA 1.084 7 residues pruned to eliminate duplicates Z: 12 4.637 2.001 0.391 0.084 0.636 0.182 CB 1.350 12 residues pruned to eliminate duplicates Z: 15 13.238 2.117 0.376 0.322 0.857 0.429 CB 1.723 16 residues pruned to eliminate duplicates Z: 16 9.809 2.034 0.243 0.282 0.800 0.467 CB 1.602 16 residues pruned to eliminate duplicates Z: 12 7.562 2.043 0.165 0.315 0.818 0.545 CB 1.436 12 residues pruned to eliminate duplicates Z: 13 10.329 2.154 0.385 0.359 0.667 0.417 CB 1.744 13 residues pruned to eliminate duplicates Z: 10 7.417 2.209 -0.167 0.386 0.778 0.444 N 1.948 10 residues pruned to eliminate duplicates Z: 15 6.076 2.022 0.174 0.255 0.571 0.214 CB 1.587 15 residues pruned to eliminate duplicates Z: 14 6.119 2.005 0.166 0.249 0.615 0.308 CB 1.575 14 residues pruned to eliminate duplicates Z: 7 2.177 1.727 0.174 0.252 0.667 0.500 CB 0.874 Z: 7 9.123 1.645 0.573 0.784 1.000 0.667 CB 1.121 6 residues pruned to eliminate duplicates Z: 6 7.839 1.558 0.669 0.801 1.000 0.600 CB 1.037 6 residues pruned to eliminate duplicates Z: 7 4.943 1.745 0.595 0.595 0.667 0.667 N 0.992 7 residues pruned to eliminate duplicates Z: 9 6.660 1.525 0.476 0.686 0.875 0.375 CB 1.009 9 residues pruned to eliminate duplicates Z: 10 6.460 1.491 0.362 0.461 0.889 0.333 CB 1.242 7 residues pruned to eliminate duplicates Z: 8 7.321 1.828 0.398 0.682 0.714 0.571 N 1.282 7 residues pruned to eliminate duplicates Z: 9 12.459 1.824 0.569 0.707 0.875 0.750 O 1.457 16 residues pruned to eliminate duplicates Z: 8 10.737 1.740 1.001 0.757 1.000 0.571 CB 0.927 8 residues pruned to eliminate duplicates Z: 7 8.986 1.886 0.552 0.690 0.833 0.667 CB 1.264 7 residues pruned to eliminate duplicates Z: 15 7.717 1.746 0.492 0.297 0.786 0.429 N 1.265 15 residues pruned to eliminate duplicates Z: 11 8.608 1.779 0.601 0.510 0.800 0.600 N 1.183 11 residues pruned to eliminate duplicates Z: 13 10.015 1.818 0.647 0.430 0.833 0.500 CA 1.246 8 residues pruned to eliminate duplicates Z: 16 19.110 1.888 0.835 0.736 0.867 0.467 CB 1.329 15 residues pruned to eliminate duplicates Z: 18 26.831 2.053 0.706 0.756 0.941 0.412 CB 1.572 18 residues pruned to eliminate duplicates Z: 13 12.289 1.779 0.538 0.665 0.833 0.333 CB 1.336 13 residues pruned to eliminate duplicates Z: 20 29.835 2.033 0.778 0.762 0.947 0.684 CB 1.584 20 residues pruned to eliminate duplicates Z: 18 28.825 2.095 0.666 0.795 0.882 0.412 CB 1.754 18 residues pruned to eliminate duplicates Z: 13 13.967 1.880 0.680 0.706 0.750 0.417 CB 1.412 13 residues pruned to eliminate duplicates Z: 18 26.277 2.114 0.700 0.702 0.824 0.588 N 1.791 18 residues pruned to eliminate duplicates Z: 14 21.084 2.256 0.843 0.586 0.846 0.538 CB 1.530 14 residues pruned to eliminate duplicates Z: 11 27.710 2.318 0.856 0.750 0.900 0.700 N 1.810 11 residues pruned to eliminate duplicates Z: 10 21.113 2.233 0.822 0.571 0.889 0.556 CA 1.816 10 residues pruned to eliminate duplicates Z: 11 24.696 2.204 0.894 0.776 0.900 0.600 CB 1.628 11 residues pruned to eliminate duplicates Z: 17 14.285 1.981 0.860 0.421 0.750 0.438 N 1.404 17 residues pruned to eliminate duplicates Z: 9 16.676 2.292 0.425 0.704 0.875 0.500 CB 1.714 9 residues pruned to eliminate duplicates Z: 11 21.666 2.118 0.753 0.771 0.900 0.700 CB 1.613 11 residues pruned to eliminate duplicates Z: 19 29.219 2.086 0.765 0.792 0.944 0.611 CB 1.533 19 residues pruned to eliminate duplicates Z: 19 19.407 1.995 0.644 0.523 0.889 0.611 CB 1.534 19 residues pruned to eliminate duplicates Z: 15 6.728 1.889 0.163 0.384 0.786 0.214 N 1.178 15 residues pruned to eliminate duplicates Z: 13 6.952 1.657 0.520 0.202 0.917 0.417 N 1.239 7 residues pruned to eliminate duplicates Z: 13 12.706 1.959 0.472 0.534 0.833 0.417 CB 1.476 12 residues pruned to eliminate duplicates Z: 13 10.086 1.884 0.330 0.462 0.917 0.417 CB 1.318 13 residues pruned to eliminate duplicates Z: 8 11.395 2.118 0.813 0.712 0.714 0.714 CB 1.296 9 residues pruned to eliminate duplicates Z: 13 12.916 2.058 0.269 0.744 0.833 0.583 CA 1.377 15 residues pruned to eliminate duplicates Z: 10 10.346 2.122 0.500 0.557 0.667 0.333 CB 1.538 10 residues pruned to eliminate duplicates Z: 19 15.305 1.926 0.574 0.464 0.944 0.389 CB 1.307 18 residues pruned to eliminate duplicates Z: 14 13.021 2.012 0.532 0.764 0.846 0.692 CB 1.094 13 residues pruned to eliminate duplicates Z: 14 12.328 1.982 0.496 0.726 0.923 0.462 CB 1.019 14 residues pruned to eliminate duplicates Z: 19 17.590 1.947 0.633 0.611 0.944 0.722 N 1.243 20 residues pruned to eliminate duplicates Z: 13 14.576 2.081 0.351 0.818 0.917 0.750 CB 1.239 13 residues pruned to eliminate duplicates Z: 8 8.803 2.025 0.708 0.524 0.857 0.571 CB 1.097 7 residues pruned to eliminate duplicates Z: 14 18.936 2.040 0.680 0.802 0.923 0.462 CB 1.275 14 residues pruned to eliminate duplicates Z: 15 9.407 1.870 0.360 0.690 0.857 0.571 CB 0.969 14 residues pruned to eliminate duplicates Z: 7 10.161 1.844 1.052 0.523 0.833 0.500 CB 1.286 15 residues pruned to eliminate duplicates Z: 7 12.584 1.767 1.078 0.685 1.000 0.667 CB 1.180 13 residues pruned to eliminate duplicates Z: 12 10.695 1.831 0.818 0.600 0.727 0.273 CB 1.211 12 residues pruned to eliminate duplicates Z: 12 13.582 1.761 0.534 0.558 1.000 0.364 CB 1.433 12 residues pruned to eliminate duplicates Z: 8 9.355 1.947 0.426 0.705 0.857 0.429 CB 1.233 8 residues pruned to eliminate duplicates Z: 14 7.388 1.769 0.301 0.357 0.846 0.385 CB 1.228 16 residues pruned to eliminate duplicates Z: 10 9.712 1.945 0.352 0.750 0.889 0.444 CB 1.108 10 residues pruned to eliminate duplicates Z: 15 18.141 1.831 0.627 0.658 1.000 0.571 CB 1.406 18 residues pruned to eliminate duplicates Z: 9 11.385 1.890 1.243 0.377 0.875 0.250 CA 1.237 9 residues pruned to eliminate duplicates Z: 8 9.324 1.934 0.804 0.498 0.857 0.000 CB 1.181 7 residues pruned to eliminate duplicates Z: 9 8.283 1.648 0.789 0.585 0.750 0.375 CB 1.221 8 residues pruned to eliminate duplicates Z: 16 17.621 1.752 0.670 0.750 0.933 0.467 CB 1.332 17 residues pruned to eliminate duplicates Z: 9 12.161 1.722 0.825 0.711 0.875 0.500 CB 1.291 9 residues pruned to eliminate duplicates Z: 9 11.183 1.749 0.630 0.725 0.875 0.375 CB 1.294 9 residues pruned to eliminate duplicates Z: 6 2.478 1.461 0.463 0.398 0.800 0.600 N 0.722 Z: 10 11.140 1.607 0.668 0.658 0.889 0.667 N 1.345 17 residues pruned to eliminate duplicates Z: 13 10.167 1.636 0.501 0.707 0.750 0.500 C 1.320 13 residues pruned to eliminate duplicates Z: 14 11.748 1.770 0.402 0.586 0.769 0.538 CA 1.571 14 residues pruned to eliminate duplicates Z: 11 7.785 1.810 0.242 0.490 0.800 0.300 N 1.382 11 residues pruned to eliminate duplicates Z: 8 4.046 1.528 0.691 0.476 0.571 0.286 C 1.062 8 residues pruned to eliminate duplicates Z: 17 9.622 1.693 0.175 0.479 0.875 0.562 CA 1.411 17 residues pruned to eliminate duplicates Z: 10 8.209 1.697 0.255 0.612 0.778 0.444 CB 1.486 10 residues pruned to eliminate duplicates Z: 11 6.639 1.734 -0.047 0.546 0.800 0.500 CA 1.519 11 residues pruned to eliminate duplicates Z: 17 8.410 1.626 0.152 0.535 0.875 0.562 CB 1.238 17 residues pruned to eliminate duplicates Z: 6 3.547 1.609 0.011 0.563 0.800 0.600 CA 1.146 6 residues pruned to eliminate duplicates Z: 6 4.794 1.607 0.703 0.286 0.800 0.200 CB 1.246 6 residues pruned to eliminate duplicates Z: 9 7.336 1.482 0.559 0.562 0.875 0.500 O 1.207 7 residues pruned to eliminate duplicates Z: 9 8.826 1.819 0.739 0.711 0.750 0.625 N 1.086 6 residues pruned to eliminate duplicates Z: 10 12.711 1.772 0.734 0.738 0.889 0.333 N 1.253 10 residues pruned to eliminate duplicates Z: 9 14.402 1.831 0.678 0.793 1.000 0.625 N 1.282 9 residues pruned to eliminate duplicates Z: 10 16.942 1.831 0.736 0.803 1.000 0.778 N 1.364 12 residues pruned to eliminate duplicates Z: 9 11.431 1.825 0.555 0.708 0.875 0.750 N 1.347 9 residues pruned to eliminate duplicates Z: 7 6.626 1.819 1.055 0.448 0.667 0.500 CA 1.145 18 residues pruned to eliminate duplicates Z: 7 11.016 1.783 1.241 0.743 1.000 0.333 CA 0.905 7 residues pruned to eliminate duplicates Z: 11 6.273 1.477 0.300 0.540 0.900 0.400 N 1.103 9 residues pruned to eliminate duplicates Z: 6 6.810 1.823 0.189 0.476 1.000 0.200 CA 1.440 6 residues pruned to eliminate duplicates Z: 11 8.160 1.875 0.322 0.593 0.700 0.100 CA 1.360 11 residues pruned to eliminate duplicates Z: 8 4.197 1.665 -0.046 0.588 0.714 0.143 N 1.285 8 residues pruned to eliminate duplicates Z: 8 3.644 1.720 0.636 0.248 0.571 0.143 N 1.146 8 residues pruned to eliminate duplicates Z: 9 5.608 1.761 0.360 0.514 0.750 0.125 CA 1.089 9 residues pruned to eliminate duplicates Z: 14 9.906 1.793 0.391 0.491 0.846 0.231 CA 1.314 12 residues pruned to eliminate duplicates Z: 14 9.552 1.599 0.374 0.587 0.923 0.308 CA 1.203 14 residues pruned to eliminate duplicates Z: 8 5.116 1.662 0.465 0.512 0.714 0.571 N 1.099 8 residues pruned to eliminate duplicates Z: 8 8.486 1.730 0.356 0.554 0.857 0.429 N 1.514 6 residues pruned to eliminate duplicates Z: 8 8.822 1.761 0.224 0.736 1.000 0.714 CB 1.252 9 residues pruned to eliminate duplicates Z: 8 8.401 1.608 0.416 0.730 1.000 0.571 N 1.134 8 residues pruned to eliminate duplicates Z: 7 5.246 1.588 0.228 0.686 1.000 0.167 CB 0.926 7 residues pruned to eliminate duplicates Z: 9 7.932 1.761 0.267 0.507 0.875 0.375 N 1.426 7 residues pruned to eliminate duplicates Z: 7 9.930 1.743 0.460 0.767 1.000 0.833 CA 1.257 7 residues pruned to eliminate duplicates Z: 7 11.003 1.737 0.557 0.777 1.000 0.667 CA 1.301 7 residues pruned to eliminate duplicates Z: 7 11.334 1.608 0.827 0.776 1.000 0.500 N 1.235 6 residues pruned to eliminate duplicates Z: 7 11.135 1.551 0.957 0.825 1.000 0.333 CA 1.130 7 residues pruned to eliminate duplicates Z: 9 10.276 1.550 0.843 0.833 1.000 0.625 CA 0.955 9 residues pruned to eliminate duplicates 7 1.860 1.373 0.483 0.362 0.833 0.500 CB 0.519 ? Z: 6 3.857 1.618 0.808 0.297 0.600 0.000 N 1.233 Z: 7 5.069 1.345 0.620 0.445 1.000 0.167 C 1.005 6 residues pruned to eliminate duplicates Z: 17 23.726 2.154 0.432 0.701 0.938 0.688 CA 1.708 23 residues pruned to eliminate duplicates Z: 20 21.291 1.935 0.457 0.761 0.947 0.632 CB 1.450 20 residues pruned to eliminate duplicates Z: 9 6.609 2.023 0.176 0.416 0.750 0.125 CA 1.430 9 residues pruned to eliminate duplicates Z: 17 25.097 2.238 0.431 0.660 0.938 0.562 N 1.801 17 residues pruned to eliminate duplicates Z: 9 5.321 2.039 0.364 0.453 0.625 0.500 CA 1.136 9 residues pruned to eliminate duplicates Z: 14 11.563 1.953 0.469 0.565 0.846 0.462 N 1.241 14 residues pruned to eliminate duplicates Z: 18 27.061 2.185 0.776 0.730 0.882 0.588 CA 1.558 18 residues pruned to eliminate duplicates Z: 13 21.344 2.227 0.642 0.777 0.917 0.667 CA 1.439 13 residues pruned to eliminate duplicates Z: 18 26.010 2.151 0.748 0.694 0.882 0.588 CA 1.592 18 residues pruned to eliminate duplicates Z: 19 27.904 2.090 0.825 0.694 0.889 0.667 N 1.625 18 residues pruned to eliminate duplicates Z: 16 33.424 2.247 0.730 0.875 1.000 0.800 CA 1.616 16 residues pruned to eliminate duplicates Z: 17 35.281 2.239 0.757 0.862 1.000 0.875 CA 1.646 17 residues pruned to eliminate duplicates Z: 11 27.419 2.065 1.183 0.851 1.000 0.900 CB 1.424 11 residues pruned to eliminate duplicates Z: 10 26.989 2.159 1.165 0.696 0.889 0.778 CA 1.810 10 residues pruned to eliminate duplicates Z: 19 23.599 2.101 0.687 0.580 0.889 0.611 CB 1.634 16 residues pruned to eliminate duplicates Z: 19 31.599 2.195 0.526 0.884 1.000 0.778 CB 1.606 19 residues pruned to eliminate duplicates Z: 12 7.292 2.024 0.627 0.567 0.909 0.455 CB 0.688 12 residues pruned to eliminate duplicates Z: 16 9.780 1.990 0.414 0.416 0.667 0.400 N 1.470 16 residues pruned to eliminate duplicates 227 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 7 E: 8 F: 10 G: 10 H: 15 I: 10 J: 8 K: 18 L: 22 M: 16 N: 18 O: 13 P: 11 Q: 10 R: 8 S: 23 CC for partial structure against native data = 17.13 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.473, Connect. = 0.644 for dens.mod. cycle 1 = 0.300, Contrast = 0.542, Connect. = 0.672 for dens.mod. cycle 2 = 0.300, Contrast = 0.589, Connect. = 0.707 for dens.mod. cycle 3 = 0.300, Contrast = 0.584, Connect. = 0.713 for dens.mod. cycle 4 = 0.300, Contrast = 0.581, Connect. = 0.718 for dens.mod. cycle 5 = 0.300, Contrast = 0.579, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.577, Connect. = 0.723 for dens.mod. cycle 7 = 0.300, Contrast = 0.575, Connect. = 0.725 for dens.mod. cycle 8 = 0.300, Contrast = 0.573, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.572, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3382 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 562 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 9.575 1.861 0.178 0.747 1.000 0.500 CA 1.239 B: 15 24.455 2.161 0.411 0.831 0.929 0.643 CB 1.735 C: 8 5.508 1.952 -0.016 0.726 0.714 0.571 CB 1.237 D: 18 23.081 2.122 0.682 0.746 0.824 0.529 CB 1.529 15 residues pruned to eliminate duplicates E: 8 3.875 1.841 0.317 0.433 0.429 0.286 O 1.511 F: 15 20.080 2.190 0.420 0.799 0.786 0.643 CB 1.691 7 residues pruned to eliminate duplicates G: 15 28.278 2.241 0.489 0.889 1.000 0.786 CA 1.631 15 residues pruned to eliminate duplicates H: 18 32.169 2.103 0.594 0.848 1.000 0.706 CB 1.728 18 residues pruned to eliminate duplicates I: 21 23.791 1.965 0.571 0.831 0.900 0.600 CB 1.439 19 residues pruned to eliminate duplicates J: 6 11.253 2.158 -0.021 0.869 1.000 1.000 CA 1.741 6 residues pruned to eliminate duplicates K: 18 21.475 2.101 0.689 0.689 0.824 0.412 CB 1.500 17 residues pruned to eliminate duplicates L: 22 22.506 1.949 0.524 0.845 0.952 0.524 CB 1.290 19 residues pruned to eliminate duplicates M: 14 12.143 1.916 0.378 0.736 0.846 0.615 CA 1.220 8 residues pruned to eliminate duplicates N: 8 8.999 1.739 0.798 0.578 0.714 0.571 CB 1.412 O: 6 10.167 2.036 0.443 0.845 1.000 0.800 CB 1.150 6 residues pruned to eliminate duplicates P: 18 16.909 1.972 0.706 0.781 0.765 0.529 CB 1.244 18 residues pruned to eliminate duplicates Q: 7 5.185 1.729 0.461 0.355 0.833 0.333 CB 1.176 R: 17 24.538 2.038 0.395 0.908 1.000 0.750 CA 1.532 21 residues pruned to eliminate duplicates S: 10 9.598 2.036 0.201 0.378 1.000 0.556 CB 1.491 T: 7 5.851 1.649 0.117 0.769 1.000 0.667 CB 1.022 6 residues pruned to eliminate duplicates U: 8 6.536 1.763 0.536 0.339 0.857 0.286 CB 1.268 8 residues pruned to eliminate duplicates V: 15 18.032 2.082 0.299 0.830 0.929 0.786 CA 1.442 15 residues pruned to eliminate duplicates W: 15 26.355 2.019 0.725 0.902 0.929 0.714 CB 1.553 15 residues pruned to eliminate duplicates X: 15 25.186 2.243 0.327 0.860 1.000 0.929 CB 1.662 15 residues pruned to eliminate duplicates Y: 10 4.837 1.662 0.097 0.542 0.778 0.444 CB 1.091 9 residues pruned to eliminate duplicates Z: 12 17.682 1.815 0.732 0.883 0.909 0.818 CB 1.349 Z: 7 7.416 1.750 0.223 0.807 0.833 0.833 N 1.298 Z: 18 32.803 2.178 0.847 0.791 0.882 0.588 CB 1.736 19 residues pruned to eliminate duplicates Z: 6 6.206 2.010 0.295 0.607 0.600 0.600 CA 1.606 7 residues pruned to eliminate duplicates Z: 6 7.864 1.975 0.715 0.616 0.800 0.600 CB 1.162 Z: 11 13.113 1.874 0.737 0.852 0.900 0.800 CB 1.047 9 residues pruned to eliminate duplicates Z: 9 9.362 1.780 0.482 0.852 0.875 0.750 N 1.061 Z: 10 8.374 1.608 0.536 0.674 0.889 0.222 CB 1.083 9 residues pruned to eliminate duplicates Z: 11 8.599 1.874 0.271 0.622 0.800 0.600 CB 1.271 8 residues pruned to eliminate duplicates Z: 14 7.658 1.707 0.444 0.474 0.769 0.154 N 1.151 Z: 19 29.727 2.114 0.598 0.803 0.944 0.722 CB 1.686 19 residues pruned to eliminate duplicates Z: 8 6.470 1.671 0.141 0.720 0.857 0.571 CB 1.227 Z: 16 7.341 1.933 0.071 0.301 0.733 0.467 N 1.559 16 residues pruned to eliminate duplicates Z: 14 15.685 1.855 0.602 0.730 0.846 0.615 CB 1.407 12 residues pruned to eliminate duplicates Z: 12 7.069 1.970 0.243 0.375 0.727 0.545 CB 1.367 12 residues pruned to eliminate duplicates Z: 9 6.605 1.750 0.248 0.631 0.875 0.625 CB 1.081 8 residues pruned to eliminate duplicates Z: 6 3.272 1.717 -0.346 0.751 0.800 0.800 CA 1.303 Z: 14 12.976 1.844 0.405 0.772 0.923 0.692 CB 1.183 13 residues pruned to eliminate duplicates Z: 19 24.508 2.018 0.765 0.741 0.833 0.556 CB 1.569 19 residues pruned to eliminate duplicates Z: 8 7.129 1.539 0.303 0.752 0.857 0.571 CA 1.252 6 residues pruned to eliminate duplicates Z: 6 4.872 1.890 0.306 0.364 0.800 0.600 CB 1.277 Z: 15 25.507 2.192 0.623 0.839 0.929 0.571 CB 1.542 15 residues pruned to eliminate duplicates Z: 7 5.416 1.420 0.479 0.443 1.000 0.833 CB 1.117 Z: 9 2.208 1.425 0.389 0.189 0.625 0.250 CB 0.915 Z: 12 10.675 1.724 0.487 0.608 0.818 0.545 CB 1.384 7 residues pruned to eliminate duplicates Z: 8 6.054 1.703 0.696 0.330 0.714 0.429 CB 1.336 Z: 15 12.297 1.981 0.240 0.395 0.929 0.500 CA 1.611 16 residues pruned to eliminate duplicates Z: 14 30.693 2.169 1.060 0.843 0.923 0.615 CB 1.536 14 residues pruned to eliminate duplicates Z: 8 5.979 1.722 0.692 0.369 0.857 0.286 CB 1.040 Z: 8 2.822 1.365 0.059 0.388 1.000 0.429 CB 0.831 Z: 9 7.301 1.717 0.761 0.323 0.875 0.375 N 1.185 Z: 8 5.113 1.564 0.719 0.524 0.857 0.571 CB 0.819 Z: 9 9.196 1.933 0.543 0.573 0.750 0.500 CB 1.354 10 residues pruned to eliminate duplicates Z: 8 5.071 1.443 0.436 0.577 0.857 0.714 O 1.002 Z: 11 12.122 1.863 0.365 0.808 0.900 0.700 CB 1.280 11 residues pruned to eliminate duplicates Z: 10 12.587 1.755 0.575 0.657 0.889 0.556 O 1.476 10 residues pruned to eliminate duplicates Z: 6 4.150 1.875 0.180 0.679 0.800 0.600 CB 0.889 Z: 7 3.990 1.711 0.343 0.418 0.667 0.333 CB 1.158 Z: 7 8.817 1.984 0.699 0.745 0.833 0.833 N 1.029 Z: 10 7.854 1.609 0.257 0.899 1.000 0.889 N 0.925 10 residues pruned to eliminate duplicates Z: 12 11.298 1.800 0.823 0.751 0.727 0.455 CB 1.141 12 residues pruned to eliminate duplicates Z: 7 4.523 1.366 0.315 0.656 0.833 0.500 CA 1.067 14 residues pruned to eliminate duplicates Z: 14 8.793 1.945 0.273 0.350 0.846 0.692 CB 1.369 14 residues pruned to eliminate duplicates Z: 7 8.093 1.738 0.773 0.776 0.667 0.667 CB 1.260 7 residues pruned to eliminate duplicates Z: 18 29.505 2.162 0.501 0.914 1.000 1.000 CB 1.559 17 residues pruned to eliminate duplicates Z: 8 4.605 1.638 0.566 0.351 0.857 0.714 CB 0.931 Z: 7 2.706 1.664 0.327 0.240 0.667 0.500 CB 1.013 Z: 6 6.563 1.588 0.488 0.833 0.800 0.800 CB 1.166 Z: 10 7.194 1.785 0.308 0.383 0.889 0.444 CB 1.309 Z: 6 2.513 1.733 -0.091 0.387 0.800 0.600 CB 1.006 Z: 15 5.876 1.553 0.337 0.322 0.786 0.429 CB 1.171 14 residues pruned to eliminate duplicates Z: 10 6.363 1.934 0.131 0.479 0.667 0.444 N 1.485 10 residues pruned to eliminate duplicates Z: 16 27.753 2.085 0.732 0.877 1.000 0.800 CB 1.440 16 residues pruned to eliminate duplicates Z: 7 4.225 1.898 0.141 0.724 1.000 0.500 CB 0.651 7 1.798 1.506 -0.067 0.287 0.667 0.333 CB 0.995 ? Z: 7 7.041 1.720 0.539 0.707 1.000 0.667 CB 0.900 15 residues pruned to eliminate duplicates Z: 6 10.102 1.479 1.115 0.829 1.000 1.000 CA 1.087 Z: 6 4.406 1.733 0.406 0.299 1.000 0.400 CB 1.013 6 residues pruned to eliminate duplicates Z: 6 2.208 1.686 0.319 0.259 0.800 0.400 CB 0.732 Z: 9 3.240 1.609 0.445 0.188 0.625 0.250 CB 1.146 Z: 7 6.315 2.030 0.447 0.433 0.667 0.500 CB 1.411 7 residues pruned to eliminate duplicates Z: 11 3.118 1.213 0.356 0.316 0.700 0.300 N 1.050 Z: 7 4.127 1.739 0.098 0.310 0.833 0.500 N 1.307 7 residues pruned to eliminate duplicates Z: 15 9.633 1.979 0.170 0.359 0.857 0.500 CB 1.510 15 residues pruned to eliminate duplicates Z: 7 2.768 1.651 0.093 0.259 0.667 0.667 N 1.238 Z: 6 3.252 1.455 0.657 0.298 0.800 0.200 CB 0.945 Z: 7 3.628 1.583 0.469 0.312 0.667 0.500 CB 1.177 7 1.848 1.649 0.182 0.234 0.500 0.333 CB 1.055 ? Z: 6 2.109 1.475 0.085 0.302 0.800 0.400 CB 0.918 Z: 19 27.780 2.025 0.701 0.795 0.944 0.611 CB 1.555 19 residues pruned to eliminate duplicates Z: 9 4.138 1.726 0.132 0.428 0.750 0.250 CB 1.075 Z: 6 3.268 1.449 0.392 0.691 0.800 0.600 CB 0.760 Z: 6 3.731 1.611 0.268 0.465 0.800 0.600 CB 1.058 5 residues pruned to eliminate duplicates Z: 6 4.794 1.279 0.408 0.713 1.000 0.600 C 0.982 Z: 14 14.330 2.004 0.682 0.714 0.769 0.385 CB 1.263 15 residues pruned to eliminate duplicates Z: 7 3.218 1.436 0.369 0.351 1.000 0.667 CB 0.786 Z: 6 6.325 1.853 0.558 0.464 0.800 0.400 N 1.270 Z: 10 3.113 1.565 0.150 0.534 0.778 0.556 CB 0.717 Z: 16 27.232 2.138 0.483 0.923 1.000 0.800 CB 1.558 16 residues pruned to eliminate duplicates 6 1.694 1.677 0.205 0.185 0.600 0.200 CB 0.912 ? Z: 7 3.606 1.383 0.198 0.486 0.833 0.667 N 1.081 7 residues pruned to eliminate duplicates Z: 8 7.029 1.677 0.316 0.693 0.857 0.571 N 1.178 7 residues pruned to eliminate duplicates Z: 8 9.255 1.790 0.474 0.844 1.000 0.429 CA 0.986 6 residues pruned to eliminate duplicates Z: 9 6.501 1.565 0.800 0.421 0.750 0.250 N 1.181 Z: 6 5.900 1.624 0.865 0.444 0.800 0.400 CB 1.153 Z: 7 2.843 1.335 0.365 0.461 0.667 0.500 CB 0.994 Z: 6 3.174 1.249 0.520 0.475 1.000 0.600 N 0.767 6 residues pruned to eliminate duplicates Z: 7 3.752 1.776 0.507 0.378 0.667 0.500 CB 0.978 Z: 7 3.535 1.724 0.238 0.286 0.667 0.500 N 1.292 Z: 8 2.836 1.443 0.282 0.354 0.857 0.571 CB 0.791 Z: 8 7.661 1.844 0.570 0.281 0.857 0.286 CA 1.495 8 residues pruned to eliminate duplicates Z: 6 2.795 1.324 0.426 0.483 0.800 0.600 CB 0.842 Z: 8 5.507 1.652 0.668 0.506 0.714 0.429 O 1.051 8 residues pruned to eliminate duplicates Z: 7 3.978 1.402 0.663 0.538 0.833 0.500 N 0.805 Z: 9 5.461 1.605 0.959 0.313 0.625 0.375 C 1.208 9 residues pruned to eliminate duplicates 6 1.382 1.348 0.250 0.459 1.000 0.600 CB 0.382 ? Z: 6 5.375 1.421 0.350 0.870 1.000 0.800 N 0.914 Z: 7 2.251 1.263 0.525 0.250 0.667 0.667 N 0.954 Z: 9 3.637 1.358 0.487 0.345 0.875 0.500 CB 0.861 4 residues pruned to eliminate duplicates Z: 9 2.649 1.296 0.050 0.276 0.875 0.500 CB 1.013 Z: 6 2.380 1.705 0.060 0.269 0.600 0.200 N 1.276 Z: 10 5.068 1.496 0.349 0.462 0.667 0.556 CA 1.305 10 residues pruned to eliminate duplicates Z: 8 2.595 1.561 0.032 0.190 1.000 0.429 CB 0.882 6 0.882 1.528 -0.157 0.442 0.600 0.400 CB 0.542 ? Z: 6 7.840 1.782 1.122 0.732 1.000 0.200 CA 0.753 13 residues pruned to eliminate duplicates Z: 9 10.534 1.725 0.292 0.870 0.875 0.625 CA 1.394 6 residues pruned to eliminate duplicates Z: 7 4.291 1.665 0.659 0.205 0.833 0.667 CB 1.080 Z: 6 6.347 1.807 -0.134 0.819 1.000 1.000 CA 1.376 5 residues pruned to eliminate duplicates 6 1.272 1.254 0.315 0.264 0.800 0.600 CB 0.564 ? Z: 8 4.281 1.259 0.262 0.512 1.000 0.714 N 1.007 Using tripeptides from previous cycle as seeds Z: 6 2.513 1.874 -0.119 0.222 0.800 0.200 CB 1.177 Z: 6 4.280 1.697 0.506 0.509 0.800 0.400 CB 0.928 4 residues pruned to eliminate duplicates Z: 6 2.179 1.442 0.389 0.266 0.800 0.000 CB 0.795 6 residues pruned to eliminate duplicates 6 1.830 1.457 0.706 0.303 0.600 0.600 CB 0.684 ? Z: 9 3.077 1.581 0.902 0.225 0.500 0.500 CB 0.998 Z: 6 3.424 1.652 0.461 0.285 0.800 0.400 CB 1.010 8 residues pruned to eliminate duplicates Z: 8 6.557 1.668 0.739 0.403 0.714 0.286 CA 1.325 10 residues pruned to eliminate duplicates Z: 6 2.831 1.358 0.758 0.129 0.800 0.200 O 1.055 6 residues pruned to eliminate duplicates Z: 9 8.660 1.703 0.369 0.677 0.875 0.375 CB 1.276 Z: 8 7.338 1.632 0.397 0.732 0.857 0.571 CA 1.153 8 residues pruned to eliminate duplicates Z: 7 5.192 1.627 0.441 0.583 1.000 0.500 CB 0.835 7 residues pruned to eliminate duplicates Z: 9 5.466 1.572 0.454 0.550 0.875 0.625 CA 0.920 9 residues pruned to eliminate duplicates Z: 9 6.197 1.527 0.317 0.632 0.875 0.500 CB 1.101 10 residues pruned to eliminate duplicates Z: 9 6.657 1.714 0.240 0.711 0.750 0.375 CB 1.219 9 residues pruned to eliminate duplicates Z: 8 7.306 2.048 0.585 0.568 0.571 0.571 CB 1.394 7 residues pruned to eliminate duplicates Z: 9 12.979 1.997 0.671 0.635 0.750 0.500 CB 1.616 10 residues pruned to eliminate duplicates Z: 10 10.722 1.976 0.596 0.654 0.667 0.333 CB 1.472 10 residues pruned to eliminate duplicates Z: 8 10.044 1.963 0.529 0.561 0.714 0.429 CB 1.668 8 residues pruned to eliminate duplicates Z: 9 13.925 2.048 0.545 0.623 0.875 0.250 CB 1.584 10 residues pruned to eliminate duplicates Z: 6 10.035 2.027 0.486 0.599 0.800 0.400 CB 1.695 6 residues pruned to eliminate duplicates Z: 11 10.108 1.921 0.467 0.579 0.800 0.500 CB 1.314 11 residues pruned to eliminate duplicates Z: 10 7.506 2.035 0.194 0.237 1.000 0.444 CB 1.396 10 residues pruned to eliminate duplicates Z: 8 7.301 1.845 0.564 0.243 1.000 0.143 CB 1.286 8 residues pruned to eliminate duplicates Z: 16 9.686 2.007 0.204 0.325 0.800 0.400 CB 1.568 16 residues pruned to eliminate duplicates Z: 15 10.477 1.947 0.219 0.360 0.857 0.357 CB 1.601 17 residues pruned to eliminate duplicates Z: 8 4.549 1.912 -0.041 0.454 0.857 0.571 CB 1.148 8 residues pruned to eliminate duplicates Z: 16 11.449 2.052 0.224 0.396 0.867 0.533 CA 1.516 16 residues pruned to eliminate duplicates Z: 14 11.617 1.895 0.423 0.318 0.923 0.385 CB 1.583 14 residues pruned to eliminate duplicates Z: 9 10.387 2.252 0.085 0.407 0.875 0.125 CB 1.893 8 residues pruned to eliminate duplicates Z: 7 7.795 1.663 0.325 0.702 1.000 0.667 CB 1.201 6 residues pruned to eliminate duplicates Z: 7 7.692 1.667 0.655 0.802 0.833 0.833 CB 1.049 7 residues pruned to eliminate duplicates Z: 6 4.081 1.646 0.565 0.485 0.600 0.400 CB 1.199 6 residues pruned to eliminate duplicates Z: 8 5.839 1.619 0.372 0.614 1.000 0.429 CB 0.892 8 residues pruned to eliminate duplicates Z: 6 8.369 1.612 1.010 0.819 1.000 0.400 CB 0.876 6 residues pruned to eliminate duplicates Z: 8 3.893 1.480 0.090 0.480 0.714 0.429 N 1.303 8 residues pruned to eliminate duplicates Z: 14 9.129 1.646 0.547 0.620 0.692 0.462 CB 1.282 11 residues pruned to eliminate duplicates Z: 9 9.187 1.771 0.474 0.585 0.875 0.375 CA 1.311 9 residues pruned to eliminate duplicates Z: 8 8.631 1.909 0.638 0.572 0.714 0.286 CA 1.363 8 residues pruned to eliminate duplicates Z: 8 6.046 1.693 0.444 0.582 0.714 0.286 N 1.210 8 residues pruned to eliminate duplicates Z: 9 10.011 1.739 0.530 0.624 1.000 0.500 N 1.183 9 residues pruned to eliminate duplicates Z: 7 15.289 2.033 0.832 0.697 1.000 0.667 N 1.400 13 residues pruned to eliminate duplicates Z: 11 14.989 1.966 0.700 0.610 0.900 0.300 CB 1.420 11 residues pruned to eliminate duplicates Z: 15 18.442 1.970 0.559 0.555 1.000 0.500 CB 1.521 15 residues pruned to eliminate duplicates Z: 12 19.095 1.980 0.732 0.499 1.000 0.455 CB 1.680 12 residues pruned to eliminate duplicates Z: 17 15.565 1.920 0.581 0.483 0.875 0.438 N 1.490 17 residues pruned to eliminate duplicates Z: 16 15.051 1.978 0.585 0.575 0.800 0.467 CB 1.441 16 residues pruned to eliminate duplicates Z: 21 28.059 2.111 0.648 0.702 0.950 0.450 CB 1.579 21 residues pruned to eliminate duplicates Z: 11 28.132 2.341 0.808 0.727 1.000 0.700 N 1.713 11 residues pruned to eliminate duplicates Z: 13 26.743 2.167 0.875 0.786 0.917 0.917 CB 1.612 13 residues pruned to eliminate duplicates Z: 15 29.855 2.216 0.881 0.752 0.929 0.643 CB 1.647 15 residues pruned to eliminate duplicates Z: 15 24.090 2.223 0.710 0.738 0.786 0.714 CB 1.742 15 residues pruned to eliminate duplicates Z: 14 25.442 2.295 0.556 0.690 0.923 0.538 CB 1.798 14 residues pruned to eliminate duplicates Z: 13 27.992 2.361 0.705 0.694 0.917 0.500 CB 1.834 13 residues pruned to eliminate duplicates Z: 16 31.580 2.161 0.843 0.796 0.933 0.600 CB 1.693 16 residues pruned to eliminate duplicates Z: 21 23.186 1.968 0.823 0.688 0.850 0.600 CB 1.431 21 residues pruned to eliminate duplicates Z: 16 26.967 2.202 0.795 0.746 0.933 0.600 CB 1.515 16 residues pruned to eliminate duplicates Z: 13 34.456 2.271 0.936 0.848 1.000 0.833 CB 1.678 13 residues pruned to eliminate duplicates Z: 7 3.184 1.206 0.444 0.330 1.000 0.333 CA 0.899 Z: 7 2.639 1.659 0.260 0.153 0.833 0.167 N 0.948 Z: 13 10.608 1.882 0.329 0.577 0.833 0.583 CB 1.365 21 residues pruned to eliminate duplicates Z: 11 11.014 1.908 0.538 0.543 0.800 0.500 CB 1.423 11 residues pruned to eliminate duplicates Z: 16 9.417 1.866 0.418 0.323 0.867 0.467 CB 1.288 21 residues pruned to eliminate duplicates Z: 12 10.380 1.917 0.623 0.749 0.545 0.545 N 1.477 12 residues pruned to eliminate duplicates Z: 18 10.036 1.997 0.410 0.421 0.765 0.412 N 1.228 18 residues pruned to eliminate duplicates Z: 20 12.333 1.898 0.476 0.526 0.842 0.474 CB 1.169 20 residues pruned to eliminate duplicates Z: 18 13.631 1.929 0.431 0.551 1.000 0.529 CB 1.140 18 residues pruned to eliminate duplicates Z: 7 5.333 2.030 0.207 0.548 0.833 0.833 CB 1.017 7 residues pruned to eliminate duplicates Z: 8 5.958 1.921 0.490 0.516 0.857 0.571 CB 0.903 8 residues pruned to eliminate duplicates Z: 8 5.567 1.930 0.513 0.465 0.857 0.714 CB 0.871 7 residues pruned to eliminate duplicates Z: 7 9.056 1.924 0.769 0.670 0.833 0.833 CB 1.115 7 residues pruned to eliminate duplicates Z: 6 3.425 1.744 0.384 0.477 0.600 0.200 CB 1.082 6 residues pruned to eliminate duplicates Z: 7 9.319 1.878 0.577 0.624 0.833 0.333 CA 1.372 6 residues pruned to eliminate duplicates Z: 14 18.347 1.994 0.553 0.733 0.923 0.615 CB 1.444 15 residues pruned to eliminate duplicates Z: 10 14.777 1.913 0.660 0.719 0.889 0.333 N 1.432 10 residues pruned to eliminate duplicates Z: 15 22.884 1.845 0.828 0.774 1.000 0.571 CA 1.424 15 residues pruned to eliminate duplicates Z: 8 15.236 2.088 0.503 0.766 1.000 0.571 CB 1.450 8 residues pruned to eliminate duplicates Z: 10 15.935 1.947 0.442 0.742 1.000 0.556 N 1.524 10 residues pruned to eliminate duplicates Z: 13 15.219 1.906 0.498 0.769 0.833 0.667 CB 1.455 13 residues pruned to eliminate duplicates Z: 13 12.786 1.932 0.421 0.589 1.000 0.500 CB 1.235 13 residues pruned to eliminate duplicates Z: 8 9.716 2.003 0.941 0.538 0.714 0.571 CB 1.274 8 residues pruned to eliminate duplicates Z: 8 5.853 1.712 0.939 0.518 0.857 0.429 CB 0.764 Z: 14 10.790 1.892 0.777 0.644 0.615 0.231 CB 1.265 14 residues pruned to eliminate duplicates Z: 6 7.740 2.016 0.654 0.598 0.800 0.400 N 1.182 Z: 9 7.610 1.587 0.681 0.634 0.750 0.375 N 1.186 7 residues pruned to eliminate duplicates Z: 14 17.148 1.888 0.632 0.773 0.923 0.462 CB 1.313 22 residues pruned to eliminate duplicates Z: 15 7.789 1.538 0.401 0.453 0.786 0.429 N 1.291 10 residues pruned to eliminate duplicates Z: 8 7.592 1.641 0.149 0.585 1.000 0.714 CA 1.403 8 residues pruned to eliminate duplicates Z: 10 5.036 1.681 -0.016 0.438 0.778 0.444 CA 1.390 10 residues pruned to eliminate duplicates Z: 12 8.084 1.588 0.364 0.428 1.000 0.545 N 1.213 12 residues pruned to eliminate duplicates Z: 7 8.068 1.780 0.424 0.632 0.833 0.333 N 1.378 7 residues pruned to eliminate duplicates Z: 7 6.495 1.868 0.368 0.509 0.667 0.167 CB 1.543 7 residues pruned to eliminate duplicates Z: 9 4.893 1.685 0.495 0.274 0.625 0.250 C 1.420 9 residues pruned to eliminate duplicates Z: 20 8.660 1.594 0.458 0.498 0.684 0.421 CB 1.252 32 residues pruned to eliminate duplicates Z: 11 9.916 1.794 0.001 0.785 0.900 0.400 CA 1.510 11 residues pruned to eliminate duplicates Z: 6 3.481 1.448 0.428 0.405 0.800 0.600 CB 1.040 6 residues pruned to eliminate duplicates 6 1.650 1.380 0.027 0.321 0.800 0.400 CA 0.794 ? Z: 12 2.706 1.393 0.392 0.231 0.727 0.364 CB 0.792 Z: 12 11.406 1.606 0.524 0.799 1.000 0.545 N 1.082 9 residues pruned to eliminate duplicates Z: 9 10.164 1.821 0.324 0.869 0.875 0.875 N 1.243 9 residues pruned to eliminate duplicates Z: 6 4.218 1.792 0.881 0.478 0.400 0.400 N 1.431 6 residues pruned to eliminate duplicates Z: 11 8.451 1.846 0.804 0.555 0.700 0.500 N 1.086 11 residues pruned to eliminate duplicates Z: 10 9.659 1.941 0.968 0.581 0.778 0.444 N 1.003 11 residues pruned to eliminate duplicates Z: 11 18.172 1.774 1.158 0.791 1.000 0.600 N 1.163 11 residues pruned to eliminate duplicates Z: 10 13.161 1.844 0.657 0.786 1.000 0.778 CA 1.116 9 residues pruned to eliminate duplicates Z: 12 16.455 1.732 0.870 0.772 1.000 0.727 CA 1.205 12 residues pruned to eliminate duplicates Z: 11 12.656 1.854 1.015 0.583 0.800 0.500 N 1.236 11 residues pruned to eliminate duplicates Z: 13 15.301 1.711 0.762 0.629 1.000 0.417 N 1.298 13 residues pruned to eliminate duplicates Z: 13 6.278 1.633 0.474 0.354 0.750 0.333 N 1.177 Z: 13 8.642 1.676 0.498 0.581 0.833 0.500 N 1.103 24 residues pruned to eliminate duplicates Z: 13 9.572 1.652 0.510 0.643 0.917 0.500 CB 1.057 13 residues pruned to eliminate duplicates Z: 16 10.400 1.618 0.541 0.553 0.867 0.600 N 1.180 16 residues pruned to eliminate duplicates Z: 12 9.436 1.887 0.202 0.458 1.000 0.636 CB 1.310 12 residues pruned to eliminate duplicates Z: 11 5.383 1.773 0.401 0.507 0.600 0.400 CB 1.133 11 residues pruned to eliminate duplicates Z: 11 9.704 1.811 0.470 0.571 0.900 0.500 CA 1.196 11 residues pruned to eliminate duplicates Z: 7 5.316 1.744 0.466 0.312 1.000 0.167 CB 1.045 6 residues pruned to eliminate duplicates Z: 15 10.938 1.618 0.579 0.564 0.857 0.500 CA 1.255 15 residues pruned to eliminate duplicates Z: 7 6.989 1.579 0.576 0.552 1.000 0.833 CB 1.090 6 residues pruned to eliminate duplicates Z: 9 7.655 1.688 0.416 0.615 0.875 0.500 CB 1.160 8 residues pruned to eliminate duplicates Z: 6 5.241 1.700 0.310 0.650 0.800 0.200 CB 1.143 6 residues pruned to eliminate duplicates Z: 9 8.803 1.787 0.306 0.623 0.875 0.500 CB 1.357 9 residues pruned to eliminate duplicates Z: 9 10.303 1.762 0.343 0.628 1.000 0.625 N 1.365 9 residues pruned to eliminate duplicates Z: 9 10.236 1.815 0.430 0.423 1.000 0.125 N 1.511 8 residues pruned to eliminate duplicates Z: 6 9.532 1.786 0.483 0.735 1.000 0.600 N 1.304 Z: 7 6.792 1.631 0.314 0.661 1.000 0.667 N 1.114 7 residues pruned to eliminate duplicates Z: 8 4.101 1.459 0.746 0.555 0.714 0.571 CB 0.807 6 residues pruned to eliminate duplicates Z: 8 5.853 1.436 0.551 0.654 0.857 0.429 N 1.004 5 residues pruned to eliminate duplicates Z: 7 8.014 1.518 0.467 0.735 1.000 0.333 N 1.190 8 residues pruned to eliminate duplicates Z: 7 8.304 1.470 0.671 0.793 1.000 0.500 CA 1.067 7 residues pruned to eliminate duplicates Z: 24 25.234 1.981 0.476 0.795 0.957 0.652 CB 1.452 29 residues pruned to eliminate duplicates Z: 10 7.645 1.926 0.024 0.597 0.889 0.556 N 1.325 10 residues pruned to eliminate duplicates Z: 17 18.929 2.117 0.378 0.802 0.812 0.625 CB 1.533 17 residues pruned to eliminate duplicates Z: 20 17.989 2.059 0.409 0.630 0.789 0.421 CB 1.594 20 residues pruned to eliminate duplicates Z: 19 20.617 2.003 0.497 0.714 0.889 0.556 N 1.502 19 residues pruned to eliminate duplicates Z: 14 8.234 1.850 0.254 0.462 0.769 0.462 CA 1.330 14 residues pruned to eliminate duplicates Z: 19 22.727 2.192 0.304 0.760 0.889 0.778 CB 1.673 19 residues pruned to eliminate duplicates Z: 20 20.621 2.092 0.368 0.689 0.842 0.632 N 1.651 20 residues pruned to eliminate duplicates Z: 23 21.262 2.024 0.423 0.651 0.864 0.727 CA 1.583 23 residues pruned to eliminate duplicates Z: 22 16.330 1.954 0.539 0.576 0.714 0.619 CB 1.542 22 residues pruned to eliminate duplicates Z: 10 20.845 2.012 0.796 0.671 1.000 0.778 N 1.643 10 residues pruned to eliminate duplicates Z: 7 16.956 2.064 1.008 0.552 0.833 0.500 N 1.905 7 residues pruned to eliminate duplicates Z: 9 17.403 2.087 1.091 0.525 0.875 0.500 CB 1.572 9 residues pruned to eliminate duplicates Z: 17 17.292 1.963 0.636 0.468 0.938 0.688 N 1.483 17 residues pruned to eliminate duplicates Z: 9 18.805 1.952 1.011 0.670 0.875 0.875 CA 1.655 9 residues pruned to eliminate duplicates Z: 13 22.664 2.077 0.880 0.732 1.000 0.583 CB 1.360 13 residues pruned to eliminate duplicates Z: 21 27.095 2.052 0.617 0.842 0.950 0.800 CB 1.431 21 residues pruned to eliminate duplicates Z: 21 19.861 1.942 0.441 0.816 0.900 0.650 CB 1.339 21 residues pruned to eliminate duplicates Z: 12 13.910 2.130 0.284 0.819 1.000 0.545 CB 1.163 12 residues pruned to eliminate duplicates Z: 12 13.401 2.120 0.474 0.823 1.000 0.455 CB 0.978 12 residues pruned to eliminate duplicates 216 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 6 D: 8 E: 9 F: 16 G: 7 H: 19 I: 22 J: 15 K: 26 L: 12 M: 11 N: 11 O: 10 P: 23 Q: 7 CC for partial structure against native data = 16.90 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.484, Connect. = 0.644 for dens.mod. cycle 1 = 0.300, Contrast = 0.546, Connect. = 0.669 for dens.mod. cycle 2 = 0.300, Contrast = 0.592, Connect. = 0.705 for dens.mod. cycle 3 = 0.300, Contrast = 0.586, Connect. = 0.711 for dens.mod. cycle 4 = 0.300, Contrast = 0.582, Connect. = 0.716 for dens.mod. cycle 5 = 0.300, Contrast = 0.578, Connect. = 0.719 for dens.mod. cycle 6 = 0.300, Contrast = 0.576, Connect. = 0.722 for dens.mod. cycle 7 = 0.300, Contrast = 0.573, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.571, Connect. = 0.726 for dens.mod. cycle 9 = 0.300, Contrast = 0.569, Connect. = 0.728 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3402 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 568 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 23.326 2.084 0.508 0.744 0.933 0.600 CB 1.650 B: 20 27.077 2.053 0.433 0.883 1.000 0.684 CB 1.526 C: 18 21.025 2.097 0.432 0.763 0.824 0.647 CB 1.633 15 residues pruned to eliminate duplicates D: 13 19.850 2.093 0.345 0.863 0.917 0.500 N 1.630 13 residues pruned to eliminate duplicates E: 6 9.061 2.221 0.065 0.604 1.000 0.600 CB 1.551 F: 7 10.713 2.064 0.418 0.858 1.000 1.000 CB 1.101 8 residues pruned to eliminate duplicates G: 18 27.855 2.034 0.713 0.806 0.941 0.706 CB 1.577 18 residues pruned to eliminate duplicates H: 15 18.200 2.107 0.500 0.799 0.714 0.500 CB 1.658 15 residues pruned to eliminate duplicates I: 15 14.750 2.028 0.186 0.716 0.929 0.714 CA 1.451 15 residues pruned to eliminate duplicates J: 14 20.660 2.263 0.312 0.868 0.923 0.692 CB 1.528 14 residues pruned to eliminate duplicates K: 12 10.960 1.945 0.599 0.659 0.818 0.364 CB 1.121 L: 7 9.378 1.903 0.498 0.813 1.000 0.667 CB 1.022 7 residues pruned to eliminate duplicates M: 20 23.527 2.088 0.180 0.876 1.000 0.842 CA 1.592 20 residues pruned to eliminate duplicates N: 17 23.207 1.946 0.580 0.798 0.875 0.688 N 1.660 17 residues pruned to eliminate duplicates O: 10 19.090 2.297 0.293 0.861 1.000 0.778 CA 1.574 10 residues pruned to eliminate duplicates P: 15 28.847 2.101 0.850 0.895 0.929 0.786 CB 1.531 15 residues pruned to eliminate duplicates Q: 16 24.807 2.076 0.664 0.862 0.933 0.667 CB 1.458 16 residues pruned to eliminate duplicates R: 7 7.043 1.682 0.379 0.627 0.833 0.333 O 1.320 7 residues pruned to eliminate duplicates S: 15 23.146 2.245 0.230 0.855 1.000 0.786 CB 1.654 15 residues pruned to eliminate duplicates T: 7 8.720 1.763 0.566 0.378 1.000 0.667 N 1.469 U: 6 2.522 1.851 0.234 0.451 0.600 0.600 N 0.866 V: 6 4.587 1.449 0.397 0.490 0.800 0.600 N 1.279 W: 17 29.772 2.080 0.734 0.857 1.000 0.750 CB 1.521 18 residues pruned to eliminate duplicates X: 6 5.357 1.493 0.522 0.336 1.000 0.400 N 1.261 Y: 7 4.831 1.606 0.647 0.714 0.667 0.333 CB 0.921 5 residues pruned to eliminate duplicates Z: 11 9.289 1.964 0.275 0.380 1.000 0.400 CB 1.334 6 residues pruned to eliminate duplicates Z: 10 9.471 1.583 0.285 0.793 1.000 0.778 CB 1.200 Z: 14 7.972 2.030 0.025 0.380 0.769 0.308 CB 1.569 14 residues pruned to eliminate duplicates Z: 8 5.524 1.257 0.781 0.660 1.000 0.571 CB 0.804 Z: 16 6.528 1.858 0.147 0.264 0.733 0.400 CB 1.412 12 residues pruned to eliminate duplicates Z: 10 8.515 1.897 0.296 0.522 0.778 0.556 N 1.453 7 residues pruned to eliminate duplicates Z: 6 6.053 1.715 0.447 0.567 0.800 0.600 C 1.279 6 residues pruned to eliminate duplicates Z: 8 4.764 1.556 0.642 0.705 1.000 0.571 CB 0.585 Z: 9 5.246 1.685 0.569 0.308 0.750 0.375 CB 1.158 Z: 20 15.113 1.912 0.316 0.842 0.842 0.632 CB 1.219 20 residues pruned to eliminate duplicates Z: 17 33.269 2.127 0.901 0.770 1.000 0.625 CB 1.620 18 residues pruned to eliminate duplicates Z: 11 9.149 2.019 0.181 0.341 0.900 0.500 CB 1.604 11 residues pruned to eliminate duplicates Z: 19 26.071 1.982 0.777 0.801 0.889 0.500 CB 1.508 19 residues pruned to eliminate duplicates Z: 16 24.353 2.101 0.510 0.816 0.933 0.667 CB 1.613 16 residues pruned to eliminate duplicates Z: 18 22.644 2.073 0.270 0.811 1.000 0.765 CB 1.591 18 residues pruned to eliminate duplicates Z: 7 4.413 1.611 0.485 0.578 0.667 0.500 CB 1.048 Z: 12 12.973 1.850 0.729 0.791 0.909 0.545 CB 1.042 12 residues pruned to eliminate duplicates Z: 6 3.761 1.547 0.485 0.482 0.800 0.400 O 0.932 Z: 7 3.633 1.561 0.375 0.257 0.833 0.500 N 1.096 Z: 7 7.330 1.762 0.379 0.833 0.833 0.667 CB 1.109 Z: 6 4.982 1.577 0.710 0.708 0.800 0.800 CB 0.855 Z: 7 6.588 1.678 0.341 0.558 0.833 0.333 C 1.356 Z: 7 7.950 1.840 0.383 0.692 0.833 0.667 CB 1.284 7 residues pruned to eliminate duplicates Z: 9 6.132 1.667 0.417 0.709 0.875 0.625 CB 0.868 Z: 6 6.938 1.636 0.509 0.785 1.000 0.800 N 0.978 Z: 8 10.749 2.045 0.313 0.787 1.000 0.571 CB 1.176 16 residues pruned to eliminate duplicates Z: 12 13.407 1.798 0.697 0.710 0.818 0.273 CB 1.338 9 residues pruned to eliminate duplicates Z: 9 9.106 1.643 0.427 0.751 0.875 0.875 CA 1.254 9 residues pruned to eliminate duplicates Z: 13 15.634 1.916 0.529 0.822 0.917 0.750 CB 1.271 13 residues pruned to eliminate duplicates Z: 14 15.114 1.767 0.500 0.790 0.923 0.615 CA 1.328 15 residues pruned to eliminate duplicates 6 1.880 1.189 0.338 0.621 0.800 0.600 N 0.589 ? Z: 12 13.799 1.896 0.504 0.822 0.909 0.636 CB 1.214 11 residues pruned to eliminate duplicates Z: 15 25.787 2.183 0.482 0.885 1.000 0.571 CB 1.538 15 residues pruned to eliminate duplicates Z: 6 2.331 1.376 -0.032 0.714 0.600 0.600 O 1.074 Z: 7 2.360 1.557 0.304 0.319 0.667 0.333 CB 0.868 Z: 18 18.498 2.006 0.210 0.784 1.000 0.765 CB 1.439 18 residues pruned to eliminate duplicates Z: 8 4.970 1.488 0.634 0.792 0.714 0.714 N 0.837 8 residues pruned to eliminate duplicates Z: 11 10.534 1.943 0.294 0.837 0.900 0.700 CA 1.101 11 residues pruned to eliminate duplicates Z: 8 2.349 1.598 0.370 0.352 0.857 0.429 CB 0.555 Z: 14 10.173 1.781 0.667 0.618 0.769 0.538 N 1.105 Z: 12 5.511 1.712 0.109 0.275 0.909 0.545 N 1.242 6 residues pruned to eliminate duplicates Z: 7 3.855 1.629 0.228 0.344 0.833 0.667 N 1.118 Z: 9 8.220 1.623 0.362 0.692 0.875 0.625 O 1.261 9 residues pruned to eliminate duplicates Z: 9 13.787 1.986 0.220 0.761 1.000 0.750 CB 1.595 12 residues pruned to eliminate duplicates Z: 6 3.573 1.800 0.601 0.378 0.600 0.600 N 1.053 Z: 7 4.676 1.687 0.984 0.249 0.667 0.500 CB 1.141 6 1.792 1.296 0.664 0.340 0.800 0.600 CB 0.553 ? Z: 7 3.501 1.335 0.200 0.348 1.000 0.667 CB 1.053 Z: 8 8.323 1.627 0.994 0.790 0.857 0.714 CB 0.877 8 residues pruned to eliminate duplicates Z: 15 10.142 1.725 0.319 0.551 0.929 0.500 CB 1.221 15 residues pruned to eliminate duplicates Z: 10 7.619 1.578 0.043 0.852 1.000 0.556 N 1.141 Z: 14 8.159 1.661 0.169 0.625 0.769 0.538 CA 1.347 11 residues pruned to eliminate duplicates Z: 13 16.466 2.172 0.342 0.830 1.000 0.833 CA 1.226 13 residues pruned to eliminate duplicates Z: 6 2.205 1.542 0.109 0.310 0.800 0.400 CB 0.890 Z: 8 2.854 1.509 0.565 0.258 0.571 0.429 N 1.054 Z: 6 2.596 1.570 0.260 0.297 0.800 0.800 CA 0.920 Z: 11 7.164 1.772 0.359 0.535 0.800 0.700 CA 1.136 11 residues pruned to eliminate duplicates 6 1.018 1.518 0.521 0.382 0.600 0.600 CB 0.373 ? Z: 6 5.264 1.769 0.565 0.498 1.000 0.600 CB 0.852 Z: 20 24.312 1.984 0.806 0.642 0.842 0.632 CA 1.618 20 residues pruned to eliminate duplicates Z: 8 5.841 1.686 0.205 0.552 0.857 0.571 N 1.205 8 residues pruned to eliminate duplicates Z: 11 13.892 2.111 0.334 0.708 1.000 0.600 CA 1.291 11 residues pruned to eliminate duplicates Z: 8 11.359 1.741 0.712 0.826 0.857 0.571 N 1.268 Z: 7 3.093 1.543 0.161 0.248 1.000 0.833 N 0.943 Z: 14 10.176 1.802 0.387 0.512 0.769 0.231 CB 1.451 14 residues pruned to eliminate duplicates Z: 13 19.199 2.043 0.536 0.768 0.833 0.583 CB 1.672 13 residues pruned to eliminate duplicates Z: 12 8.776 1.668 0.357 0.616 0.909 0.545 CB 1.152 7 residues pruned to eliminate duplicates 6 1.539 1.083 0.788 0.352 0.600 0.400 CA 0.695 ? Z: 8 2.601 1.591 0.596 0.071 0.571 0.143 C 1.185 Z: 7 2.344 1.484 0.020 0.381 0.833 0.500 CA 0.862 Z: 8 6.944 1.650 0.254 0.763 1.000 0.571 CA 1.004 6 residues pruned to eliminate duplicates Z: 9 4.148 1.483 0.819 0.295 0.625 0.375 CB 1.094 Z: 10 2.963 1.237 0.181 0.355 0.889 0.444 CB 0.890 Z: 6 6.445 1.697 0.636 0.444 0.800 0.600 CB 1.374 Z: 7 2.214 1.545 0.277 0.263 0.667 0.333 N 0.901 Z: 6 5.272 1.479 0.290 0.788 0.800 0.200 CB 1.199 Z: 8 3.066 1.689 0.338 0.356 0.571 0.286 CB 1.048 Z: 9 3.739 1.762 0.649 0.302 0.625 0.375 N 0.907 6 1.229 1.655 0.169 0.611 0.600 0.600 CB 0.426 ? Z: 8 7.231 1.695 0.449 0.661 0.857 0.714 CB 1.118 8 residues pruned to eliminate duplicates Z: 11 7.138 1.597 -0.115 0.839 1.000 0.700 CA 1.194 11 residues pruned to eliminate duplicates Z: 7 5.125 1.508 0.124 0.592 1.000 0.333 CB 1.131 Z: 6 2.549 1.855 0.217 0.318 0.600 0.600 N 1.029 6 residues pruned to eliminate duplicates Z: 8 4.627 1.670 0.251 0.306 0.714 0.429 C 1.453 8 residues pruned to eliminate duplicates Z: 7 11.070 1.765 0.637 0.813 0.833 0.333 N 1.429 9 residues pruned to eliminate duplicates 7 1.992 1.306 0.644 0.240 0.500 0.333 N 1.023 ? Z: 20 9.089 1.719 0.223 0.364 0.789 0.421 CA 1.454 15 residues pruned to eliminate duplicates Z: 6 7.293 1.563 0.952 0.467 1.000 0.800 CB 1.106 Z: 10 2.338 1.382 0.435 0.212 0.667 0.333 CB 0.828 6 1.246 1.076 0.503 0.414 0.600 0.400 CB 0.628 ? Z: 7 8.056 1.790 0.446 0.803 1.000 0.667 CB 0.976 7 residues pruned to eliminate duplicates 8 1.679 1.263 0.367 0.277 0.714 0.429 CB 0.662 ? Z: 11 8.890 1.826 0.837 0.423 0.700 0.400 C 1.297 11 residues pruned to eliminate duplicates Z: 15 8.695 1.785 0.116 0.366 0.929 0.571 O 1.451 16 residues pruned to eliminate duplicates Z: 8 4.463 1.316 0.168 0.584 1.000 0.857 CA 1.013 7 residues pruned to eliminate duplicates Z: 6 3.195 1.276 0.855 0.333 0.800 0.600 CB 0.906 Z: 6 3.225 1.306 0.098 0.509 1.000 0.600 N 0.997 Z: 12 9.529 1.729 0.355 0.721 0.727 0.455 CA 1.381 19 residues pruned to eliminate duplicates Z: 8 3.042 1.591 0.486 0.216 0.714 0.286 CB 0.951 7 residues pruned to eliminate duplicates Z: 12 8.965 1.686 0.222 0.645 0.909 0.727 CA 1.261 13 residues pruned to eliminate duplicates Z: 7 3.777 1.637 0.524 0.303 0.667 0.500 O 1.155 Z: 14 10.207 1.673 0.736 0.466 0.923 0.462 CB 1.093 14 residues pruned to eliminate duplicates Z: 9 10.452 1.716 0.977 0.701 0.875 0.500 N 1.036 6 residues pruned to eliminate duplicates Z: 6 2.259 1.357 0.970 0.287 0.600 0.600 CB 0.800 Z: 15 5.505 1.589 0.544 0.219 0.857 0.357 CB 0.973 6 residues pruned to eliminate duplicates Z: 7 4.138 1.441 0.496 0.379 0.833 0.500 N 1.070 6 1.837 1.598 0.519 0.274 0.400 0.200 N 1.093 ? Z: 8 2.122 1.353 0.334 0.211 0.857 0.429 CA 0.730 Z: 8 4.111 1.657 0.348 0.216 0.857 0.429 CB 1.133 Z: 6 3.102 1.179 0.583 0.414 1.000 0.400 N 0.813 Z: 13 9.342 1.664 0.230 0.714 0.833 0.667 CA 1.302 13 residues pruned to eliminate duplicates Z: 7 2.924 1.420 0.457 0.359 0.667 0.500 C 1.007 10 1.784 1.179 0.458 0.458 0.778 0.556 CB 0.464 ? Z: 6 4.121 1.768 0.524 0.311 0.600 0.200 CB 1.407 Z: 6 5.953 1.431 0.768 0.684 1.000 0.800 CA 0.889 7 0.947 1.262 0.234 0.578 0.667 0.667 CB 0.346 ? 6 1.250 1.420 -0.040 0.305 0.600 0.400 CB 0.850 ? Z: 8 2.093 1.771 -0.132 0.415 0.714 0.286 CB 0.787 7 residues pruned to eliminate duplicates Z: 9 5.647 1.695 0.291 0.363 0.750 0.250 N 1.411 11 residues pruned to eliminate duplicates Z: 6 2.479 1.323 0.702 0.294 0.600 0.600 CB 1.033 Z: 9 3.583 1.505 0.364 0.406 0.750 0.375 CB 0.907 Z: 12 4.029 1.524 0.118 0.398 0.818 0.364 CB 0.970 6 1.396 1.340 0.454 0.100 0.600 0.400 N 0.890 ? Using tripeptides from previous cycle as seeds Z: 6 4.190 1.542 0.439 0.520 0.800 0.400 CB 1.035 5 residues pruned to eliminate duplicates Z: 6 5.985 1.732 0.509 0.491 0.800 0.400 CA 1.291 6 residues pruned to eliminate duplicates Z: 7 4.008 1.372 0.359 0.443 1.000 0.333 CB 0.930 5 residues pruned to eliminate duplicates Z: 7 7.986 1.834 0.452 0.570 1.000 0.333 CB 1.144 7 residues pruned to eliminate duplicates Z: 10 6.886 1.476 0.606 0.659 0.889 0.667 CB 0.940 10 residues pruned to eliminate duplicates Z: 8 4.883 1.707 0.170 0.609 0.857 0.286 CB 0.972 8 residues pruned to eliminate duplicates Z: 8 6.905 1.806 0.310 0.486 0.857 0.571 CB 1.306 8 residues pruned to eliminate duplicates Z: 9 8.008 1.615 0.567 0.675 0.875 0.500 CA 1.087 9 residues pruned to eliminate duplicates Z: 8 8.356 1.771 0.606 0.682 0.857 0.571 CA 1.096 8 residues pruned to eliminate duplicates Z: 10 15.533 1.948 0.598 0.601 0.889 0.444 CB 1.701 12 residues pruned to eliminate duplicates Z: 8 14.395 2.098 0.208 0.728 1.000 0.571 CB 1.748 8 residues pruned to eliminate duplicates Z: 10 10.819 1.982 0.511 0.564 0.778 0.556 CB 1.455 9 residues pruned to eliminate duplicates Z: 7 9.038 1.991 0.219 0.580 0.833 0.667 O 1.689 7 residues pruned to eliminate duplicates Z: 10 11.699 2.001 0.385 0.537 0.889 0.333 CB 1.526 10 residues pruned to eliminate duplicates Z: 10 12.650 1.983 0.512 0.673 0.889 0.444 CB 1.349 10 residues pruned to eliminate duplicates Z: 10 12.217 1.980 0.308 0.647 0.889 0.222 CB 1.543 10 residues pruned to eliminate duplicates Z: 11 9.810 2.069 0.223 0.367 0.900 0.400 CB 1.572 23 residues pruned to eliminate duplicates Z: 6 6.644 1.840 0.710 0.432 1.000 1.000 CA 1.014 6 residues pruned to eliminate duplicates Z: 13 8.140 1.940 0.094 0.312 0.833 0.500 CB 1.637 13 residues pruned to eliminate duplicates Z: 7 7.763 1.987 0.392 0.355 1.000 0.333 CA 1.340 7 residues pruned to eliminate duplicates Z: 13 7.742 1.897 0.131 0.314 0.833 0.417 CA 1.536 13 residues pruned to eliminate duplicates Z: 6 5.907 1.572 0.530 0.481 1.000 0.200 CA 1.120 6 residues pruned to eliminate duplicates Z: 7 8.803 1.672 0.650 0.780 0.833 0.667 CB 1.222 6 residues pruned to eliminate duplicates Z: 6 6.590 1.457 0.367 0.796 1.000 0.400 CB 1.141 6 residues pruned to eliminate duplicates Z: 6 3.749 1.449 0.628 0.662 0.600 0.400 CB 1.020 6 residues pruned to eliminate duplicates Z: 10 8.142 1.632 0.443 0.553 0.889 0.333 N 1.231 15 residues pruned to eliminate duplicates Z: 19 28.293 2.002 0.604 0.810 1.000 0.667 CB 1.585 19 residues pruned to eliminate duplicates Z: 12 15.826 2.032 0.614 0.659 0.818 0.364 CB 1.535 12 residues pruned to eliminate duplicates Z: 18 14.241 1.879 0.585 0.462 0.824 0.471 C 1.463 12 residues pruned to eliminate duplicates Z: 17 29.662 2.156 0.732 0.752 0.938 0.625 CB 1.692 17 residues pruned to eliminate duplicates Z: 12 17.308 1.982 0.859 0.447 0.909 0.273 N 1.645 12 residues pruned to eliminate duplicates Z: 19 25.785 2.043 0.730 0.662 0.889 0.556 CB 1.665 19 residues pruned to eliminate duplicates Z: 16 16.339 2.118 0.559 0.676 0.733 0.467 CB 1.482 16 residues pruned to eliminate duplicates Z: 20 20.596 2.089 0.605 0.561 0.842 0.368 CB 1.577 20 residues pruned to eliminate duplicates Z: 12 22.811 2.147 0.869 0.668 0.909 0.727 N 1.614 12 residues pruned to eliminate duplicates Z: 16 18.729 2.065 0.849 0.653 0.733 0.533 CB 1.498 16 residues pruned to eliminate duplicates Z: 14 27.169 2.242 0.631 0.809 0.923 0.462 CB 1.706 14 residues pruned to eliminate duplicates Z: 15 19.193 2.134 0.584 0.679 0.786 0.500 CA 1.638 15 residues pruned to eliminate duplicates Z: 13 21.661 2.223 0.581 0.744 0.917 0.583 CB 1.560 13 residues pruned to eliminate duplicates Z: 20 22.416 2.000 0.650 0.684 0.789 0.632 CB 1.668 20 residues pruned to eliminate duplicates Z: 18 28.413 2.163 0.706 0.803 0.824 0.647 CB 1.741 18 residues pruned to eliminate duplicates Z: 16 24.018 1.969 0.676 0.783 0.933 0.600 CB 1.569 16 residues pruned to eliminate duplicates Z: 6 3.058 1.547 0.430 0.154 0.800 0.200 CA 1.182 4 residues pruned to eliminate duplicates Z: 6 4.647 1.590 0.263 0.366 1.000 0.200 N 1.195 6 residues pruned to eliminate duplicates Z: 12 6.296 1.879 0.146 0.302 0.818 0.364 N 1.344 12 residues pruned to eliminate duplicates Z: 16 10.557 1.899 0.539 0.438 0.933 0.333 N 1.066 18 residues pruned to eliminate duplicates Z: 9 7.156 1.803 0.483 0.530 0.875 0.500 N 1.050 9 residues pruned to eliminate duplicates Z: 14 7.473 1.893 0.066 0.318 0.923 0.462 CB 1.360 13 residues pruned to eliminate duplicates Z: 6 5.000 2.035 0.017 0.760 0.800 0.600 CA 1.072 6 residues pruned to eliminate duplicates Z: 17 6.654 1.824 0.486 0.359 0.750 0.375 N 0.952 17 residues pruned to eliminate duplicates Z: 18 7.932 1.813 0.233 0.420 0.824 0.529 CB 1.137 18 residues pruned to eliminate duplicates Z: 19 10.742 1.787 0.378 0.470 0.833 0.389 CB 1.272 19 residues pruned to eliminate duplicates Z: 19 12.934 1.919 0.238 0.559 0.944 0.444 CB 1.283 19 residues pruned to eliminate duplicates Z: 12 12.528 1.955 0.681 0.769 0.818 0.636 CB 1.107 12 residues pruned to eliminate duplicates Z: 13 12.654 1.968 0.364 0.713 0.917 0.333 CB 1.224 13 residues pruned to eliminate duplicates Z: 6 8.735 2.018 0.538 0.765 1.000 0.800 CB 0.995 6 residues pruned to eliminate duplicates 7 1.950 1.750 0.331 0.465 0.833 0.500 CB 0.425 ? Z: 9 7.645 1.631 0.926 0.457 0.875 0.500 N 1.027 7 residues pruned to eliminate duplicates Z: 6 8.101 1.854 0.692 0.833 1.000 0.600 CB 0.866 6 residues pruned to eliminate duplicates Z: 8 11.698 1.859 0.625 0.798 0.857 0.429 CB 1.316 9 residues pruned to eliminate duplicates Z: 8 12.465 1.822 0.516 0.807 1.000 0.429 CB 1.305 8 residues pruned to eliminate duplicates Z: 10 9.682 1.801 0.367 0.643 0.889 0.667 N 1.290 10 residues pruned to eliminate duplicates Z: 10 12.635 1.817 0.499 0.770 1.000 0.667 N 1.217 10 residues pruned to eliminate duplicates Z: 10 12.104 1.904 0.563 0.745 0.889 0.556 CB 1.225 10 residues pruned to eliminate duplicates Z: 9 7.430 1.662 0.579 0.496 0.750 0.750 O 1.340 9 residues pruned to eliminate duplicates Z: 9 7.655 2.051 0.605 0.357 0.625 0.500 CB 1.534 9 residues pruned to eliminate duplicates Z: 12 8.309 1.841 0.608 0.277 0.818 0.273 CB 1.332 12 residues pruned to eliminate duplicates Z: 12 9.339 1.838 0.700 0.447 0.909 0.273 CB 1.047 12 residues pruned to eliminate duplicates Z: 10 8.777 1.775 0.606 0.549 0.778 0.556 CA 1.258 10 residues pruned to eliminate duplicates Z: 8 9.192 1.807 0.523 0.611 0.857 0.286 N 1.325 8 residues pruned to eliminate duplicates Z: 8 2.528 1.388 0.015 0.254 0.857 0.429 CB 1.050 Z: 7 4.533 1.463 0.493 0.571 0.833 0.333 N 0.949 9 residues pruned to eliminate duplicates Z: 15 11.431 1.650 0.350 0.697 0.857 0.357 CB 1.337 15 residues pruned to eliminate duplicates Z: 18 10.393 1.653 0.277 0.589 0.824 0.412 N 1.331 20 residues pruned to eliminate duplicates Z: 12 8.167 1.599 0.134 0.703 0.818 0.636 C 1.379 12 residues pruned to eliminate duplicates Z: 12 6.134 1.635 0.308 0.395 0.727 0.182 CB 1.329 12 residues pruned to eliminate duplicates Z: 10 6.624 1.651 0.270 0.436 0.778 0.333 N 1.446 10 residues pruned to eliminate duplicates Z: 8 7.575 1.734 0.346 0.476 0.857 0.286 CA 1.465 8 residues pruned to eliminate duplicates Z: 15 5.015 1.569 0.228 0.438 0.714 0.214 CB 1.039 15 residues pruned to eliminate duplicates Z: 6 6.166 1.760 0.151 0.560 1.000 0.400 CA 1.284 6 residues pruned to eliminate duplicates Z: 11 10.770 1.761 0.248 0.684 0.900 0.500 CA 1.454 11 residues pruned to eliminate duplicates Z: 9 6.565 1.685 0.092 0.696 0.875 0.375 CB 1.205 9 residues pruned to eliminate duplicates Z: 7 3.417 1.523 0.185 0.626 0.833 0.167 CB 0.824 7 residues pruned to eliminate duplicates 7 1.623 1.473 0.169 0.266 0.833 0.167 CB 0.602 ? Z: 6 3.733 1.455 0.531 0.320 1.000 0.600 CA 0.914 Z: 6 2.202 1.264 0.510 0.323 0.600 0.400 N 1.045 5 residues pruned to eliminate duplicates Z: 8 4.285 1.323 0.335 0.450 1.000 0.429 CA 0.966 9 residues pruned to eliminate duplicates Z: 7 3.316 1.439 0.253 0.480 0.833 0.500 CA 0.920 6 residues pruned to eliminate duplicates Z: 8 10.046 1.704 0.573 0.761 1.000 0.857 CA 1.123 Z: 7 7.447 1.603 0.499 0.485 1.000 0.500 O 1.285 6 residues pruned to eliminate duplicates Z: 9 6.823 1.795 0.986 0.585 0.750 0.500 N 0.832 16 residues pruned to eliminate duplicates Z: 7 6.674 1.922 0.413 0.659 1.000 0.167 CA 0.865 7 residues pruned to eliminate duplicates Z: 9 8.375 1.851 0.872 0.505 0.750 0.250 CB 1.134 9 residues pruned to eliminate duplicates Z: 9 8.183 1.847 0.939 0.562 0.750 0.500 N 1.014 9 residues pruned to eliminate duplicates Z: 9 7.999 1.745 0.889 0.578 0.750 0.375 N 1.060 9 residues pruned to eliminate duplicates Z: 7 6.317 1.984 0.924 0.591 0.667 0.333 N 0.929 7 residues pruned to eliminate duplicates Z: 7 8.759 1.695 1.078 0.534 1.000 0.167 CA 0.982 7 residues pruned to eliminate duplicates Z: 8 6.454 1.531 0.740 0.593 1.000 0.714 N 0.837 7 residues pruned to eliminate duplicates Z: 13 9.868 1.588 0.428 0.547 0.917 0.333 N 1.309 12 residues pruned to eliminate duplicates Z: 10 10.555 1.768 0.474 0.662 1.000 0.667 N 1.162 10 residues pruned to eliminate duplicates Z: 14 8.799 1.710 0.550 0.471 0.846 0.385 CB 1.121 14 residues pruned to eliminate duplicates Z: 9 11.365 1.750 0.830 0.636 0.875 0.750 CB 1.263 8 residues pruned to eliminate duplicates Z: 10 13.254 1.887 0.784 0.598 0.889 0.556 CB 1.344 10 residues pruned to eliminate duplicates Z: 8 6.217 1.843 0.596 0.332 0.714 0.286 CB 1.345 8 residues pruned to eliminate duplicates Z: 7 10.023 1.839 0.690 0.499 1.000 0.333 CA 1.318 6 residues pruned to eliminate duplicates Z: 10 5.145 1.457 0.318 0.555 0.889 0.556 N 0.952 10 residues pruned to eliminate duplicates Z: 9 8.195 1.797 0.257 0.558 0.750 0.500 N 1.616 9 residues pruned to eliminate duplicates Z: 8 7.515 1.824 0.274 0.550 0.714 0.429 N 1.629 8 residues pruned to eliminate duplicates Z: 7 5.863 1.661 0.354 0.690 0.833 0.500 CB 1.073 6 residues pruned to eliminate duplicates Z: 8 7.658 1.594 0.189 0.706 1.000 0.429 N 1.266 9 residues pruned to eliminate duplicates Z: 9 9.311 1.534 0.583 0.765 0.875 0.375 N 1.225 8 residues pruned to eliminate duplicates Z: 11 7.878 1.607 0.271 0.635 0.800 0.400 CA 1.344 11 residues pruned to eliminate duplicates Z: 9 8.395 1.855 0.349 0.585 0.750 0.250 N 1.458 9 residues pruned to eliminate duplicates Z: 10 3.323 1.787 0.284 0.289 0.556 0.111 N 1.101 10 residues pruned to eliminate duplicates Z: 11 6.210 1.577 0.530 0.454 0.800 0.300 CB 1.067 Z: 7 7.338 1.549 0.567 0.687 1.000 0.500 CA 1.039 7 residues pruned to eliminate duplicates Z: 9 6.675 1.494 0.528 0.731 1.000 0.375 CA 0.839 7 residues pruned to eliminate duplicates Z: 8 10.859 1.652 0.978 0.794 1.000 0.429 CA 0.971 9 residues pruned to eliminate duplicates Z: 6 5.575 1.308 1.298 0.556 0.800 0.200 CA 0.982 6 residues pruned to eliminate duplicates Z: 12 5.095 1.522 0.655 0.324 0.727 0.273 CB 1.018 12 residues pruned to eliminate duplicates Z: 6 8.321 1.622 0.907 0.756 0.800 0.400 CB 1.198 5 residues pruned to eliminate duplicates Z: 6 6.292 1.626 0.748 0.434 0.800 0.200 N 1.324 6 residues pruned to eliminate duplicates Z: 6 2.098 1.580 0.181 0.309 0.600 0.200 N 1.037 6 residues pruned to eliminate duplicates Z: 6 3.995 2.149 0.047 0.643 0.600 0.400 CA 1.158 6 residues pruned to eliminate duplicates Z: 7 6.310 2.094 0.079 0.712 1.000 0.667 CA 0.941 7 residues pruned to eliminate duplicates Z: 20 25.513 2.166 0.432 0.719 0.947 0.684 N 1.633 20 residues pruned to eliminate duplicates Z: 22 17.997 2.019 0.488 0.619 0.857 0.524 CA 1.363 22 residues pruned to eliminate duplicates Z: 14 9.478 1.798 0.329 0.570 0.692 0.385 N 1.484 14 residues pruned to eliminate duplicates Z: 16 18.027 2.164 0.173 0.735 1.000 0.667 CA 1.484 16 residues pruned to eliminate duplicates Z: 17 23.330 2.160 0.423 0.801 0.938 0.875 CA 1.554 26 residues pruned to eliminate duplicates Z: 20 21.912 2.078 0.594 0.604 0.842 0.579 CA 1.632 20 residues pruned to eliminate duplicates Z: 20 26.671 2.099 0.650 0.704 0.895 0.632 CA 1.640 23 residues pruned to eliminate duplicates Z: 16 26.568 2.218 0.477 0.870 1.000 0.867 CA 1.529 16 residues pruned to eliminate duplicates Z: 18 22.602 2.125 0.451 0.725 0.941 0.706 N 1.542 18 residues pruned to eliminate duplicates Z: 14 15.403 1.963 0.635 0.665 0.846 0.692 CB 1.350 10 residues pruned to eliminate duplicates Z: 15 25.765 2.226 0.549 0.830 0.929 0.786 CB 1.618 15 residues pruned to eliminate duplicates Z: 18 15.634 2.103 0.343 0.655 0.882 0.529 CB 1.318 18 residues pruned to eliminate duplicates Z: 19 22.660 2.194 0.403 0.652 0.889 0.444 CB 1.695 21 residues pruned to eliminate duplicates Z: 7 13.164 1.958 0.517 0.822 1.000 0.667 CB 1.369 6 residues pruned to eliminate duplicates Z: 6 10.856 2.155 0.426 0.703 1.000 0.400 CB 1.314 13 residues pruned to eliminate duplicates Z: 9 4.831 1.941 -0.040 0.377 0.875 0.375 CB 1.194 9 residues pruned to eliminate duplicates Z: 8 8.379 1.885 0.261 0.394 1.000 0.571 CA 1.490 10 residues pruned to eliminate duplicates Z: 10 10.208 1.658 0.601 0.691 0.889 0.333 CB 1.210 10 residues pruned to eliminate duplicates Z: 7 8.866 1.851 0.409 0.768 0.833 0.833 CB 1.314 7 residues pruned to eliminate duplicates Z: 9 10.559 1.676 0.494 0.821 1.000 0.750 CB 1.129 9 residues pruned to eliminate duplicates Z: 9 4.983 1.586 0.469 0.693 0.750 0.375 CB 0.845 9 residues pruned to eliminate duplicates 201 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 9 D: 9 E: 6 F: 7 G: 25 H: 20 I: 13 J: 18 K: 7 L: 12 M: 11 N: 12 O: 12 P: 24 CC for partial structure against native data = 15.59 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.481, Connect. = 0.642 for dens.mod. cycle 1 = 0.300, Contrast = 0.550, Connect. = 0.668 for dens.mod. cycle 2 = 0.300, Contrast = 0.592, Connect. = 0.703 for dens.mod. cycle 3 = 0.300, Contrast = 0.586, Connect. = 0.710 for dens.mod. cycle 4 = 0.300, Contrast = 0.581, Connect. = 0.715 for dens.mod. cycle 5 = 0.300, Contrast = 0.577, Connect. = 0.718 for dens.mod. cycle 6 = 0.300, Contrast = 0.574, Connect. = 0.721 for dens.mod. cycle 7 = 0.300, Contrast = 0.572, Connect. = 0.724 for dens.mod. cycle 8 = 0.300, Contrast = 0.570, Connect. = 0.725 for dens.mod. cycle 9 = 0.300, Contrast = 0.568, Connect. = 0.727 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3373 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 553 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 26.172 2.259 0.605 0.745 0.929 0.429 CB 1.669 B: 16 27.076 2.253 0.458 0.849 0.933 0.733 N 1.691 C: 9 12.003 2.005 0.430 0.655 0.875 0.625 CA 1.464 7 residues pruned to eliminate duplicates D: 12 20.879 2.043 0.657 0.879 0.909 0.636 N 1.483 8 residues pruned to eliminate duplicates E: 17 25.968 2.194 0.348 0.835 1.000 0.688 CB 1.646 19 residues pruned to eliminate duplicates F: 16 28.194 2.279 0.483 0.898 0.933 0.867 CA 1.650 16 residues pruned to eliminate duplicates G: 6 11.904 2.162 0.378 0.786 1.000 0.800 CA 1.390 6 residues pruned to eliminate duplicates H: 17 17.166 2.098 0.370 0.795 0.875 0.500 CB 1.317 17 residues pruned to eliminate duplicates I: 13 23.792 2.290 0.447 0.794 1.000 0.833 CB 1.601 13 residues pruned to eliminate duplicates J: 9 8.883 1.751 0.588 0.630 0.875 0.500 CB 1.142 8 residues pruned to eliminate duplicates K: 17 25.090 2.005 0.659 0.732 0.938 0.562 CA 1.633 17 residues pruned to eliminate duplicates L: 20 29.384 2.182 0.455 0.890 0.947 0.789 CB 1.612 20 residues pruned to eliminate duplicates M: 19 20.794 2.081 0.569 0.788 0.833 0.556 CB 1.399 19 residues pruned to eliminate duplicates N: 18 24.137 2.136 0.481 0.796 0.941 0.647 CB 1.517 16 residues pruned to eliminate duplicates O: 8 2.219 1.505 -0.189 0.521 0.857 0.571 CB 0.785 P: 6 2.083 1.870 0.067 0.382 0.600 0.400 CB 0.882 Q: 6 8.143 1.604 0.467 0.707 1.000 0.400 CA 1.282 R: 17 8.128 1.936 0.208 0.342 0.750 0.250 CB 1.375 S: 7 3.018 2.193 0.483 0.770 0.667 0.667 CB 0.448 T: 9 11.911 1.935 0.300 0.779 1.000 0.750 CB 1.309 9 residues pruned to eliminate duplicates U: 6 3.147 1.503 0.313 0.725 0.800 0.600 CB 0.728 V: 7 8.970 1.695 1.063 0.646 0.833 0.333 CB 1.097 W: 8 4.086 1.537 0.144 0.695 0.714 0.571 CB 1.029 X: 8 6.174 1.736 0.303 0.514 0.714 0.429 CB 1.425 8 residues pruned to eliminate duplicates Y: 8 5.326 1.723 0.050 0.717 0.714 0.429 O 1.280 6 residues pruned to eliminate duplicates Z: 13 22.794 2.337 0.264 0.861 1.000 0.917 CA 1.636 13 residues pruned to eliminate duplicates Z: 7 5.807 1.676 0.191 0.626 0.667 0.500 CB 1.582 7 residues pruned to eliminate duplicates Z: 8 5.546 1.829 0.189 0.413 0.714 0.429 N 1.478 8 residues pruned to eliminate duplicates Z: 13 13.129 1.969 0.153 0.833 0.833 0.500 CB 1.503 13 residues pruned to eliminate duplicates Z: 14 13.906 2.008 0.480 0.776 0.769 0.538 CB 1.322 14 residues pruned to eliminate duplicates Z: 16 19.859 2.144 0.294 0.803 0.933 0.600 CA 1.521 16 residues pruned to eliminate duplicates Z: 6 11.256 2.011 0.869 0.694 1.000 0.600 CB 1.122 Z: 12 11.227 1.880 0.625 0.573 0.727 0.455 CB 1.420 12 residues pruned to eliminate duplicates Z: 19 22.132 1.926 0.734 0.800 0.889 0.556 CB 1.351 19 residues pruned to eliminate duplicates Z: 13 18.289 2.035 0.389 0.863 0.917 0.833 CB 1.496 13 residues pruned to eliminate duplicates Z: 8 3.134 1.695 0.428 0.230 0.571 0.286 CB 1.173 Z: 8 4.877 1.492 0.527 0.591 0.857 0.429 CA 0.864 Z: 6 4.541 1.775 0.751 0.647 0.600 0.400 CA 0.949 Z: 7 8.132 1.854 0.527 0.440 0.833 0.667 C 1.497 Z: 14 17.810 1.876 0.599 0.822 1.000 0.385 CB 1.246 Z: 9 7.408 2.091 0.272 0.443 0.750 0.375 CB 1.393 9 residues pruned to eliminate duplicates Z: 7 3.502 1.692 0.290 0.311 0.667 0.500 CB 1.212 Z: 17 25.538 1.946 0.840 0.830 0.938 0.750 CB 1.431 17 residues pruned to eliminate duplicates Z: 16 6.738 1.628 0.348 0.357 0.933 0.467 CB 0.992 Z: 7 8.883 1.875 0.601 0.753 0.833 0.667 CB 1.157 7 residues pruned to eliminate duplicates Z: 7 7.796 1.793 0.556 0.729 0.833 0.500 CB 1.114 Z: 12 7.021 1.565 0.145 0.813 0.909 0.727 CA 0.989 Z: 19 26.574 2.104 0.471 0.736 0.944 0.556 CB 1.735 20 residues pruned to eliminate duplicates 6 1.067 1.593 0.038 0.323 0.600 0.400 CB 0.584 ? Z: 6 3.097 1.804 -0.103 0.614 0.800 0.600 CB 0.961 Z: 11 2.893 1.428 0.620 0.466 0.700 0.500 CB 0.585 Z: 7 10.070 1.717 0.467 0.761 1.000 0.500 CA 1.295 8 residues pruned to eliminate duplicates Z: 7 4.054 1.709 0.157 0.697 0.667 0.333 CB 1.049 Z: 9 6.658 1.881 0.638 0.393 0.750 0.375 CB 1.141 Z: 8 3.634 1.475 0.292 0.405 0.714 0.571 N 1.115 Z: 8 6.170 1.775 0.644 0.619 0.714 0.571 CB 1.000 Z: 18 13.088 2.067 0.319 0.741 0.765 0.235 CB 1.226 18 residues pruned to eliminate duplicates Z: 8 3.756 1.629 0.650 0.815 0.857 0.857 CB 0.469 7 residues pruned to eliminate duplicates Z: 8 4.699 1.654 0.849 0.210 0.714 0.286 O 1.145 7 residues pruned to eliminate duplicates Z: 6 3.609 1.593 0.187 0.819 0.800 0.800 CB 0.809 6 residues pruned to eliminate duplicates Z: 12 13.816 1.878 0.669 0.755 0.818 0.636 CB 1.295 12 residues pruned to eliminate duplicates Z: 14 7.599 1.596 0.184 0.660 0.692 0.615 CB 1.389 15 residues pruned to eliminate duplicates Z: 6 2.465 1.126 1.141 0.610 0.800 0.600 CB 0.515 5 residues pruned to eliminate duplicates Z: 10 8.079 1.662 0.568 0.696 0.667 0.556 CA 1.296 10 residues pruned to eliminate duplicates Z: 13 12.085 1.908 0.359 0.555 0.917 0.333 CA 1.390 10 residues pruned to eliminate duplicates Z: 13 4.700 1.573 0.404 0.307 0.583 0.333 CB 1.306 Z: 12 6.640 1.717 0.332 0.506 0.727 0.636 CB 1.195 12 residues pruned to eliminate duplicates Z: 6 10.166 2.088 0.176 0.615 1.000 0.800 CB 1.661 Z: 9 7.157 1.863 0.302 0.751 0.750 0.375 O 1.112 6 1.072 1.310 0.097 0.300 0.800 0.400 CA 0.522 ? Z: 7 5.680 1.662 0.207 0.647 1.000 0.500 N 1.007 7 residues pruned to eliminate duplicates Z: 11 5.262 1.697 0.528 0.374 0.600 0.400 CB 1.224 Z: 6 7.147 1.759 0.450 0.646 1.000 0.600 CB 1.093 Z: 10 13.610 1.874 0.810 0.795 0.889 0.556 CB 1.161 10 residues pruned to eliminate duplicates Z: 18 24.946 1.934 0.640 0.790 0.941 0.588 CB 1.572 18 residues pruned to eliminate duplicates Z: 7 12.207 1.913 1.066 0.798 1.000 0.833 CA 0.972 7 residues pruned to eliminate duplicates Z: 7 7.264 1.732 0.471 0.604 0.833 0.667 CB 1.266 7 residues pruned to eliminate duplicates Z: 11 12.592 1.799 0.736 0.749 0.700 0.400 N 1.459 11 residues pruned to eliminate duplicates Z: 8 20.639 2.130 0.514 0.845 1.000 0.857 CA 1.798 8 residues pruned to eliminate duplicates Z: 7 2.445 1.470 -0.210 0.501 0.833 0.500 C 1.031 Z: 10 3.518 1.316 0.320 0.403 0.778 0.222 N 0.962 Z: 12 4.238 1.452 0.228 0.303 1.000 0.273 N 0.892 6 residues pruned to eliminate duplicates Z: 8 4.331 1.630 0.158 0.346 0.857 0.429 CB 1.196 Z: 9 8.682 1.800 0.892 0.371 0.750 0.500 CB 1.381 9 residues pruned to eliminate duplicates 6 1.307 1.571 0.038 0.321 0.600 0.400 CB 0.727 ? Z: 9 3.992 1.603 0.036 0.423 0.875 0.625 N 1.052 Z: 12 3.037 1.541 0.164 0.257 0.727 0.364 CA 0.927 Z: 11 2.997 1.557 0.077 0.442 0.600 0.300 N 1.000 11 residues pruned to eliminate duplicates Z: 13 4.929 1.787 0.104 0.345 0.833 0.500 CB 1.025 13 residues pruned to eliminate duplicates Z: 6 2.960 1.232 0.464 0.400 1.000 0.600 CB 0.816 Z: 12 2.030 1.544 0.537 0.198 0.455 0.273 CB 0.812 Z: 11 7.956 1.891 0.629 0.586 0.700 0.400 CB 1.075 11 residues pruned to eliminate duplicates Z: 11 10.303 1.680 0.513 0.713 0.800 0.600 N 1.320 11 residues pruned to eliminate duplicates Z: 14 4.069 1.362 0.203 0.334 0.923 0.231 CB 0.895 Z: 7 6.108 1.591 0.339 0.488 1.000 0.667 C 1.186 Z: 6 3.111 1.274 0.396 0.438 1.000 0.600 CA 0.833 6 residues pruned to eliminate duplicates Z: 11 3.450 1.588 0.485 0.442 0.600 0.200 CB 0.819 11 residues pruned to eliminate duplicates Z: 7 3.094 1.526 0.390 0.240 0.667 0.500 CB 1.208 8 residues pruned to eliminate duplicates Z: 14 18.175 1.733 0.669 0.736 0.923 0.462 CB 1.526 14 residues pruned to eliminate duplicates Z: 6 3.178 1.667 -0.030 0.728 0.600 0.600 N 1.192 Z: 6 3.275 1.370 0.551 0.517 0.600 0.400 O 1.130 Z: 12 6.724 1.600 0.290 0.748 0.727 0.455 CB 1.082 12 residues pruned to eliminate duplicates Z: 9 3.970 1.557 0.090 0.824 1.000 0.750 CB 0.624 9 residues pruned to eliminate duplicates Z: 11 12.864 1.989 0.642 0.432 0.800 0.600 C 1.671 11 residues pruned to eliminate duplicates Z: 11 18.748 1.943 0.982 0.516 0.900 0.700 N 1.684 11 residues pruned to eliminate duplicates Z: 7 2.371 1.273 0.263 0.550 1.000 0.500 CB 0.574 8 residues pruned to eliminate duplicates Z: 9 8.904 1.827 0.266 0.688 0.875 0.250 O 1.309 9 residues pruned to eliminate duplicates Z: 16 7.789 1.583 0.531 0.444 0.867 0.667 CB 1.014 19 residues pruned to eliminate duplicates Z: 6 4.155 1.797 0.286 0.431 1.000 0.800 CB 0.863 Z: 7 2.036 1.412 -0.006 0.725 0.833 0.667 CB 0.580 5 residues pruned to eliminate duplicates Z: 8 3.749 1.400 0.529 0.293 0.714 0.429 O 1.169 Z: 6 3.109 1.124 1.123 0.394 1.000 0.400 CA 0.652 Z: 7 2.693 1.336 0.617 0.264 0.667 0.500 N 0.998 7 1.904 1.261 0.271 0.358 0.833 0.500 CB 0.678 ? Z: 6 4.332 1.533 0.314 0.482 0.800 0.600 CB 1.224 Z: 8 2.614 1.241 0.424 0.270 0.714 0.429 CA 1.017 Z: 6 3.545 1.246 0.697 0.468 1.000 0.600 CA 0.774 Z: 9 3.837 1.446 0.201 0.875 0.750 0.750 N 0.757 Z: 11 2.311 1.548 0.116 0.212 0.600 0.500 CB 0.990 11 residues pruned to eliminate duplicates 7 1.943 1.364 0.655 0.083 0.667 0.333 O 0.903 ? Z: 8 3.760 1.356 0.644 0.451 0.857 0.571 CB 0.782 Z: 6 2.191 1.523 0.229 0.394 0.600 0.600 CB 0.976 Z: 7 4.776 1.901 0.313 0.482 0.667 0.333 CB 1.193 Z: 7 2.617 1.417 0.463 0.326 0.667 0.500 CA 0.936 Z: 14 8.393 2.039 0.253 0.264 0.846 0.462 CA 1.409 14 residues pruned to eliminate duplicates Z: 6 5.701 1.534 0.683 0.481 0.800 0.400 N 1.258 10 1.864 1.532 0.272 0.077 0.556 0.333 N 0.994 ? Z: 6 5.186 1.549 0.394 0.784 1.000 0.800 N 0.836 Z: 7 2.813 1.745 0.017 0.349 0.833 0.333 CB 0.915 Z: 17 16.428 1.883 0.670 0.562 0.812 0.438 N 1.514 17 residues pruned to eliminate duplicates Z: 9 5.194 1.611 0.214 0.380 0.875 0.625 CA 1.219 9 residues pruned to eliminate duplicates Z: 9 3.719 1.440 0.639 0.157 0.750 0.500 CB 1.132 Z: 10 5.271 1.316 0.959 0.296 0.778 0.444 O 1.101 Z: 6 2.635 1.575 0.459 0.292 0.800 0.400 N 0.810 Using tripeptides from previous cycle as seeds Z: 12 4.494 1.534 0.081 0.283 0.818 0.364 N 1.275 10 residues pruned to eliminate duplicates Z: 7 7.396 1.794 0.312 0.579 1.000 0.667 CB 1.190 9 residues pruned to eliminate duplicates Z: 8 5.837 1.528 0.705 0.521 0.857 0.286 CB 0.967 8 residues pruned to eliminate duplicates Z: 7 4.050 1.859 0.496 0.487 0.667 0.167 CB 0.904 7 residues pruned to eliminate duplicates Z: 9 4.764 1.675 0.275 0.496 0.750 0.375 CA 1.056 9 residues pruned to eliminate duplicates Z: 10 7.787 1.744 0.514 0.562 0.778 0.444 CB 1.190 7 residues pruned to eliminate duplicates Z: 10 14.477 1.844 0.752 0.780 1.000 0.556 CB 1.166 Z: 11 12.329 1.843 0.415 0.724 0.900 0.200 CB 1.357 11 residues pruned to eliminate duplicates Z: 8 9.367 1.948 0.256 0.662 1.000 0.429 CB 1.244 8 residues pruned to eliminate duplicates Z: 12 11.347 1.865 0.322 0.578 0.909 0.364 CB 1.416 10 residues pruned to eliminate duplicates Z: 7 5.270 1.732 0.214 0.727 0.667 0.333 CB 1.250 7 residues pruned to eliminate duplicates Z: 13 8.902 1.935 0.345 0.371 0.833 0.333 CB 1.360 19 residues pruned to eliminate duplicates Z: 6 5.485 1.809 0.238 0.424 1.000 0.800 CA 1.187 6 residues pruned to eliminate duplicates Z: 13 7.190 1.901 0.323 0.228 0.750 0.500 CA 1.511 13 residues pruned to eliminate duplicates Z: 14 7.347 1.937 0.230 0.292 0.769 0.462 CB 1.404 14 residues pruned to eliminate duplicates Z: 9 8.749 2.081 0.044 0.360 0.875 0.625 CA 1.891 9 residues pruned to eliminate duplicates Z: 11 9.517 2.024 0.393 0.323 0.800 0.300 CB 1.622 11 residues pruned to eliminate duplicates Z: 7 7.698 2.143 0.369 0.465 0.833 0.500 CB 1.331 7 residues pruned to eliminate duplicates Z: 7 5.495 1.979 -0.113 0.590 0.833 0.667 CB 1.406 7 residues pruned to eliminate duplicates Z: 6 5.816 1.838 0.561 0.355 0.800 0.600 CB 1.327 Z: 6 7.108 1.547 0.381 0.786 1.000 0.600 CA 1.158 Z: 6 6.732 1.664 0.556 0.743 0.800 0.400 CA 1.169 6 residues pruned to eliminate duplicates Z: 6 4.952 1.676 0.434 0.736 0.600 0.600 CB 1.243 6 residues pruned to eliminate duplicates Z: 6 3.927 1.782 -0.054 0.627 0.800 0.400 CB 1.155 6 residues pruned to eliminate duplicates Z: 6 5.028 1.724 0.055 0.670 1.000 0.600 CB 1.056 6 residues pruned to eliminate duplicates Z: 13 7.029 1.874 0.099 0.290 0.833 0.333 CB 1.497 13 residues pruned to eliminate duplicates Z: 21 18.015 1.930 0.505 0.747 0.800 0.550 CB 1.390 21 residues pruned to eliminate duplicates Z: 11 5.984 1.833 0.226 0.270 0.800 0.600 C 1.368 11 residues pruned to eliminate duplicates Z: 19 11.305 1.973 0.655 0.353 0.611 0.222 CB 1.566 19 residues pruned to eliminate duplicates Z: 17 11.344 1.862 0.229 0.417 0.812 0.562 C 1.662 17 residues pruned to eliminate duplicates Z: 13 23.235 2.038 0.940 0.596 0.917 0.500 C 1.689 13 residues pruned to eliminate duplicates Z: 24 19.322 2.010 0.444 0.460 0.957 0.565 CB 1.513 24 residues pruned to eliminate duplicates Z: 17 26.913 2.292 0.615 0.704 0.875 0.562 CB 1.725 17 residues pruned to eliminate duplicates Z: 13 14.760 2.086 0.684 0.547 0.750 0.417 CB 1.546 13 residues pruned to eliminate duplicates Z: 14 15.840 1.973 0.525 0.550 0.846 0.538 C 1.643 14 residues pruned to eliminate duplicates Z: 12 18.930 2.196 0.606 0.570 0.909 0.455 CB 1.664 12 residues pruned to eliminate duplicates Z: 19 23.083 2.170 0.635 0.590 0.889 0.500 CB 1.583 19 residues pruned to eliminate duplicates Z: 18 21.404 2.180 0.546 0.606 0.824 0.529 CB 1.690 18 residues pruned to eliminate duplicates Z: 20 25.138 2.123 0.622 0.662 0.895 0.474 CB 1.612 20 residues pruned to eliminate duplicates Z: 15 24.693 2.226 0.722 0.743 0.857 0.643 CB 1.616 16 residues pruned to eliminate duplicates Z: 12 27.897 2.284 0.773 0.846 0.909 0.818 CB 1.697 12 residues pruned to eliminate duplicates Z: 10 24.977 2.248 0.958 0.868 1.000 0.889 CB 1.382 10 residues pruned to eliminate duplicates Z: 17 31.746 2.290 0.682 0.779 0.938 0.688 CB 1.719 17 residues pruned to eliminate duplicates Z: 16 22.150 2.153 0.853 0.682 0.800 0.600 CB 1.517 15 residues pruned to eliminate duplicates Z: 17 33.310 2.210 0.669 0.833 1.000 0.625 CB 1.694 27 residues pruned to eliminate duplicates Z: 9 4.059 1.336 0.358 0.578 0.875 0.375 N 0.838 Z: 15 11.210 1.746 0.522 0.596 0.857 0.571 CB 1.200 13 residues pruned to eliminate duplicates Z: 8 8.231 1.789 0.257 0.665 0.857 0.286 CB 1.385 8 residues pruned to eliminate duplicates Z: 19 9.181 1.750 0.384 0.359 0.833 0.444 CB 1.248 26 residues pruned to eliminate duplicates Z: 12 12.303 2.060 0.301 0.758 1.000 0.727 CB 1.100 19 residues pruned to eliminate duplicates Z: 13 11.024 1.849 0.372 0.794 0.917 0.667 CB 1.058 13 residues pruned to eliminate duplicates Z: 11 8.567 1.937 0.172 0.605 0.800 0.400 CA 1.350 11 residues pruned to eliminate duplicates Z: 20 11.793 1.821 0.442 0.553 0.947 0.579 CB 1.032 20 residues pruned to eliminate duplicates Z: 15 9.598 1.795 0.425 0.697 0.857 0.571 CB 0.977 15 residues pruned to eliminate duplicates Z: 6 5.674 2.031 0.548 0.550 1.000 0.400 CB 0.769 6 residues pruned to eliminate duplicates Z: 6 6.818 2.097 0.570 0.742 0.800 0.800 CB 0.932 6 residues pruned to eliminate duplicates Z: 6 7.819 2.053 0.581 0.681 1.000 0.400 CB 0.912 6 residues pruned to eliminate duplicates Z: 8 8.163 1.926 0.464 0.378 0.857 0.429 CB 1.455 8 residues pruned to eliminate duplicates Z: 14 12.879 1.765 0.754 0.675 0.846 0.692 CB 1.160 14 residues pruned to eliminate duplicates Z: 13 14.229 1.822 0.824 0.620 0.833 0.583 CB 1.325 13 residues pruned to eliminate duplicates Z: 11 17.267 1.928 0.806 0.747 0.900 0.600 CB 1.396 11 residues pruned to eliminate duplicates Z: 13 9.312 1.853 0.608 0.593 0.833 0.500 CB 0.991 13 residues pruned to eliminate duplicates Z: 6 2.391 1.840 0.146 0.475 0.800 0.600 CB 0.650 6 residues pruned to eliminate duplicates Z: 13 17.246 1.842 0.805 0.668 0.917 0.417 CA 1.399 13 residues pruned to eliminate duplicates Z: 12 5.675 1.759 0.254 0.453 0.636 0.455 CB 1.279 12 residues pruned to eliminate duplicates Z: 18 10.687 1.809 0.338 0.513 0.824 0.294 CB 1.284 18 residues pruned to eliminate duplicates Z: 8 7.602 1.879 0.402 0.515 0.714 0.571 CB 1.504 8 residues pruned to eliminate duplicates Z: 11 10.834 1.725 0.789 0.454 0.900 0.300 CB 1.293 11 residues pruned to eliminate duplicates Z: 7 5.383 1.500 0.491 0.568 0.833 0.333 N 1.104 Z: 7 6.315 1.376 0.322 0.702 1.000 0.667 C 1.180 9 residues pruned to eliminate duplicates Z: 15 9.391 1.556 0.225 0.709 0.857 0.500 N 1.271 15 residues pruned to eliminate duplicates Z: 12 8.108 1.579 0.534 0.410 0.818 0.455 N 1.355 12 residues pruned to eliminate duplicates Z: 7 5.445 1.709 0.106 0.629 0.833 0.500 N 1.250 7 residues pruned to eliminate duplicates Z: 6 6.148 1.663 0.954 0.347 0.800 0.600 O 1.248 6 residues pruned to eliminate duplicates Z: 19 6.823 1.495 0.242 0.395 0.778 0.333 N 1.244 19 residues pruned to eliminate duplicates Z: 12 8.694 1.760 0.109 0.611 0.818 0.182 N 1.477 12 residues pruned to eliminate duplicates Z: 12 8.129 1.723 0.124 0.637 0.818 0.182 CA 1.361 12 residues pruned to eliminate duplicates Z: 14 8.797 1.625 0.195 0.495 0.923 0.231 CA 1.368 10 residues pruned to eliminate duplicates Z: 12 8.302 1.636 0.285 0.762 0.909 0.636 CA 1.037 12 residues pruned to eliminate duplicates Z: 8 5.725 1.626 0.502 0.488 0.714 0.000 CA 1.256 Z: 6 6.595 1.594 0.676 0.701 0.800 0.400 CB 1.149 6 residues pruned to eliminate duplicates Z: 9 6.248 1.556 0.371 0.416 0.875 0.125 CB 1.291 8 residues pruned to eliminate duplicates Z: 6 3.851 1.515 0.357 0.605 0.800 0.600 N 0.948 6 residues pruned to eliminate duplicates Z: 6 6.055 1.667 0.586 0.475 0.800 0.200 CA 1.313 6 residues pruned to eliminate duplicates 9 1.965 1.414 0.216 0.241 0.500 0.250 C 1.091 ? 7 1.278 1.626 0.463 0.240 0.500 0.000 N 0.593 ? Z: 7 7.936 1.885 1.017 0.679 0.833 0.333 CA 0.868 5 residues pruned to eliminate duplicates Z: 8 7.519 1.896 0.766 0.500 0.857 0.286 CA 0.991 8 residues pruned to eliminate duplicates Z: 9 7.020 1.850 0.702 0.482 0.875 0.375 CA 0.918 9 residues pruned to eliminate duplicates Z: 6 3.721 1.555 0.372 0.615 0.800 0.200 N 0.874 6 residues pruned to eliminate duplicates Z: 11 3.721 1.499 0.751 0.221 0.700 0.300 CB 0.888 11 residues pruned to eliminate duplicates Z: 12 5.141 1.632 0.559 0.334 0.636 0.455 CA 1.148 6 residues pruned to eliminate duplicates Z: 16 8.384 1.480 0.380 0.611 0.867 0.733 CA 1.101 9 residues pruned to eliminate duplicates Z: 7 4.519 1.629 0.168 0.531 0.667 0.667 CB 1.411 7 residues pruned to eliminate duplicates Z: 6 4.553 1.624 0.490 0.679 0.800 0.200 CB 0.893 6 residues pruned to eliminate duplicates Z: 8 5.081 1.633 0.151 0.504 1.000 0.286 CB 1.017 8 residues pruned to eliminate duplicates Z: 6 2.721 1.536 0.219 0.581 0.600 0.200 N 1.002 6 residues pruned to eliminate duplicates Z: 8 7.813 1.655 0.548 0.574 1.000 0.714 N 1.073 8 residues pruned to eliminate duplicates Z: 10 7.672 1.576 0.341 0.585 1.000 0.667 CA 1.115 10 residues pruned to eliminate duplicates Z: 6 5.933 1.628 0.457 0.491 1.000 0.200 CA 1.128 6 residues pruned to eliminate duplicates Z: 6 6.795 1.718 0.684 0.521 1.000 0.400 CB 1.028 6 residues pruned to eliminate duplicates Z: 10 8.262 1.756 0.013 0.531 1.000 0.333 CA 1.500 18 residues pruned to eliminate duplicates Z: 7 6.845 1.810 0.150 0.628 0.833 0.167 N 1.428 7 residues pruned to eliminate duplicates Z: 11 4.804 1.874 0.332 0.320 0.600 0.200 CB 1.237 11 residues pruned to eliminate duplicates Z: 11 6.118 1.810 0.213 0.318 0.800 0.400 N 1.347 11 residues pruned to eliminate duplicates Z: 13 3.220 1.695 0.007 0.240 0.583 0.333 CB 1.262 13 residues pruned to eliminate duplicates Z: 10 6.770 1.777 0.146 0.475 0.778 0.444 N 1.461 10 residues pruned to eliminate duplicates Z: 7 7.335 1.663 0.715 0.701 0.833 0.667 N 1.049 5 residues pruned to eliminate duplicates Z: 6 2.734 1.585 0.511 0.486 0.800 0.200 CA 0.647 6 residues pruned to eliminate duplicates Z: 6 6.520 1.896 0.423 0.434 1.000 0.200 CB 1.157 8 residues pruned to eliminate duplicates Z: 7 5.821 1.447 0.634 0.682 1.000 0.500 CB 0.850 7 residues pruned to eliminate duplicates Z: 11 8.141 1.559 0.511 0.676 1.000 0.600 CA 0.929 6 residues pruned to eliminate duplicates Z: 8 10.563 1.655 0.768 0.830 1.000 0.571 CA 1.026 8 residues pruned to eliminate duplicates Z: 6 6.489 1.183 0.926 0.780 1.000 0.200 C 0.995 6 residues pruned to eliminate duplicates Z: 10 10.417 2.193 0.268 0.417 0.889 0.333 CA 1.531 11 residues pruned to eliminate duplicates Z: 19 31.296 2.267 0.682 0.757 0.889 0.611 CA 1.731 24 residues pruned to eliminate duplicates Z: 18 26.930 2.109 0.444 0.847 1.000 0.882 CB 1.591 18 residues pruned to eliminate duplicates Z: 18 28.282 2.191 0.643 0.759 0.941 0.706 N 1.608 18 residues pruned to eliminate duplicates Z: 19 25.978 2.207 0.600 0.723 0.778 0.500 N 1.823 19 residues pruned to eliminate duplicates Z: 14 6.869 1.902 0.003 0.402 0.846 0.538 CB 1.309 14 residues pruned to eliminate duplicates Z: 21 25.766 2.199 0.486 0.653 0.900 0.600 CB 1.700 21 residues pruned to eliminate duplicates Z: 19 26.394 2.247 0.565 0.672 0.889 0.667 CB 1.697 19 residues pruned to eliminate duplicates Z: 20 30.031 2.246 0.692 0.701 0.842 0.632 CA 1.794 20 residues pruned to eliminate duplicates Z: 19 27.285 2.247 0.494 0.729 0.889 0.722 N 1.754 19 residues pruned to eliminate duplicates Z: 21 26.873 2.212 0.761 0.651 0.800 0.550 CB 1.675 21 residues pruned to eliminate duplicates Z: 11 14.427 2.294 0.905 0.560 0.700 0.600 N 1.407 11 residues pruned to eliminate duplicates Z: 11 22.420 2.045 0.985 0.696 1.000 0.600 CB 1.460 11 residues pruned to eliminate duplicates Z: 17 18.453 2.166 0.717 0.543 0.750 0.500 N 1.586 17 residues pruned to eliminate duplicates Z: 10 20.627 2.205 0.753 0.731 0.889 0.667 CA 1.625 10 residues pruned to eliminate duplicates Z: 22 15.277 2.111 0.527 0.542 0.619 0.381 CB 1.603 22 residues pruned to eliminate duplicates Z: 18 19.955 2.178 0.310 0.614 0.882 0.471 N 1.725 18 residues pruned to eliminate duplicates Z: 21 18.204 2.095 0.484 0.609 0.800 0.600 CB 1.477 21 residues pruned to eliminate duplicates 202 residues left after pruning, divided into chains as follows: A: 9 B: 10 C: 9 D: 12 E: 6 F: 6 G: 17 H: 27 I: 15 J: 20 K: 13 L: 11 M: 11 N: 23 O: 13 CC for partial structure against native data = 15.22 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.472, Connect. = 0.639 for dens.mod. cycle 1 = 0.300, Contrast = 0.542, Connect. = 0.669 for dens.mod. cycle 2 = 0.300, Contrast = 0.586, Connect. = 0.705 for dens.mod. cycle 3 = 0.300, Contrast = 0.583, Connect. = 0.712 for dens.mod. cycle 4 = 0.300, Contrast = 0.579, Connect. = 0.718 for dens.mod. cycle 5 = 0.300, Contrast = 0.574, Connect. = 0.721 for dens.mod. cycle 6 = 0.300, Contrast = 0.571, Connect. = 0.724 for dens.mod. cycle 7 = 0.300, Contrast = 0.569, Connect. = 0.726 for dens.mod. cycle 8 = 0.300, Contrast = 0.567, Connect. = 0.728 for dens.mod. cycle 9 = 0.300, Contrast = 0.566, Connect. = 0.729 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3307 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 561 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 27.763 2.234 0.709 0.753 0.882 0.706 CB 1.595 B: 21 25.757 2.072 0.342 0.898 0.950 0.700 CB 1.559 C: 8 8.446 2.128 0.112 0.825 0.857 0.714 N 1.188 8 residues pruned to eliminate duplicates D: 17 18.134 2.231 0.429 0.750 0.750 0.500 CB 1.517 17 residues pruned to eliminate duplicates E: 19 29.906 2.178 0.626 0.895 0.944 0.778 CB 1.511 20 residues pruned to eliminate duplicates F: 17 29.657 2.227 0.705 0.782 0.938 0.500 CB 1.625 17 residues pruned to eliminate duplicates G: 20 34.110 2.177 0.517 0.904 0.947 0.895 CB 1.782 20 residues pruned to eliminate duplicates H: 17 21.680 2.261 0.354 0.771 0.875 0.500 CB 1.592 17 residues pruned to eliminate duplicates I: 8 12.140 2.056 0.535 0.796 1.000 0.857 CB 1.122 8 residues pruned to eliminate duplicates J: 17 31.567 2.255 0.545 0.822 1.000 0.875 CB 1.714 18 residues pruned to eliminate duplicates K: 18 18.325 2.223 0.017 0.819 0.882 0.647 CB 1.689 18 residues pruned to eliminate duplicates L: 19 29.260 2.175 0.564 0.897 0.889 0.722 CB 1.633 19 residues pruned to eliminate duplicates M: 8 7.433 1.758 0.339 0.670 0.857 0.714 CB 1.190 8 residues pruned to eliminate duplicates N: 6 6.836 1.542 0.515 0.801 1.000 0.800 CB 1.006 O: 20 32.326 2.198 0.521 0.862 0.947 0.737 CB 1.718 20 residues pruned to eliminate duplicates P: 21 20.180 2.058 0.351 0.832 0.900 0.700 CB 1.354 21 residues pruned to eliminate duplicates Q: 21 28.752 2.112 0.565 0.744 0.900 0.550 CA 1.737 18 residues pruned to eliminate duplicates R: 9 7.436 1.738 0.107 0.540 1.000 0.625 N 1.315 S: 17 26.517 2.240 0.392 0.824 0.938 0.812 CB 1.713 17 residues pruned to eliminate duplicates T: 8 2.263 1.799 0.505 0.791 1.000 0.857 CB 0.245 U: 6 6.256 2.061 -0.066 0.640 1.000 0.800 CB 1.275 V: 7 3.508 1.970 0.344 0.716 0.500 0.500 CB 0.890 W: 17 10.168 1.973 0.122 0.429 0.750 0.500 CB 1.650 17 residues pruned to eliminate duplicates X: 8 9.107 1.690 0.419 0.758 0.857 0.857 CA 1.330 8 residues pruned to eliminate duplicates Y: 9 11.371 1.965 0.741 0.630 0.750 0.625 CB 1.387 Z: 18 24.258 2.145 0.415 0.839 0.941 0.588 CB 1.538 18 residues pruned to eliminate duplicates Z: 9 9.159 1.831 0.352 0.566 0.875 0.500 CB 1.403 9 residues pruned to eliminate duplicates Z: 7 10.772 1.931 0.720 0.736 0.667 0.500 N 1.606 Z: 6 4.903 1.825 0.024 0.659 0.800 0.400 CB 1.265 Z: 11 10.520 1.846 0.312 0.765 0.800 0.600 CB 1.357 7 residues pruned to eliminate duplicates Z: 11 8.510 1.702 0.128 0.822 1.000 0.700 CA 1.060 Z: 6 8.193 2.110 0.570 0.791 1.000 0.400 CB 0.857 2 residues pruned to eliminate duplicates Z: 6 4.610 1.842 0.111 0.603 0.800 0.400 N 1.141 Z: 11 3.600 1.653 0.289 0.272 0.700 0.300 N 0.988 Z: 6 7.069 2.053 -0.058 0.621 1.000 0.600 CB 1.458 6 residues pruned to eliminate duplicates Z: 7 3.537 1.572 0.238 0.734 0.833 0.500 CB 0.722 Z: 12 12.357 1.992 0.401 0.736 1.000 0.636 CB 1.080 11 residues pruned to eliminate duplicates Z: 6 7.163 1.925 0.266 0.326 1.000 0.400 CB 1.591 Z: 7 3.496 1.695 0.460 0.816 0.667 0.667 CB 0.657 Z: 7 8.457 1.702 0.154 0.699 1.000 0.500 N 1.466 Z: 10 7.721 1.881 0.523 0.642 0.778 0.556 CB 1.012 6 residues pruned to eliminate duplicates Z: 6 7.983 1.637 0.220 0.849 1.000 0.600 O 1.325 Z: 7 3.332 1.586 0.380 0.320 0.833 0.500 CB 0.910 Z: 7 4.950 1.801 0.330 0.552 0.667 0.667 CB 1.203 6 residues pruned to eliminate duplicates 6 1.925 1.601 0.113 0.292 0.800 0.400 CB 0.763 ? Z: 6 6.365 1.679 0.583 0.872 1.000 1.000 CB 0.780 Z: 6 11.441 1.990 0.649 0.650 0.800 0.800 CA 1.694 4 residues pruned to eliminate duplicates Z: 10 2.910 1.465 0.364 0.254 0.556 0.444 N 1.159 10 residues pruned to eliminate duplicates Z: 8 8.787 1.756 1.131 0.681 0.857 0.429 CB 0.877 Z: 6 3.019 1.608 -0.275 0.422 1.000 0.600 CA 1.255 6 residues pruned to eliminate duplicates Z: 11 13.337 2.076 0.364 0.872 1.000 0.800 CB 1.085 12 residues pruned to eliminate duplicates 6 0.051 1.591 0.175 0.461 0.800 0.600 CB 0.016 ? Z: 10 4.725 1.700 0.398 0.368 0.778 0.444 CB 0.981 Z: 21 24.741 1.976 0.383 0.853 0.950 0.700 CA 1.575 21 residues pruned to eliminate duplicates Z: 6 10.767 1.793 0.900 0.720 1.000 0.600 CB 1.158 6 residues pruned to eliminate duplicates Z: 6 5.908 1.494 0.373 0.818 0.800 0.800 CB 1.222 6 residues pruned to eliminate duplicates Z: 8 5.004 1.704 0.342 0.746 0.857 0.714 CB 0.774 10 residues pruned to eliminate duplicates Z: 11 9.823 1.798 0.325 0.572 1.000 0.900 CB 1.216 Z: 21 27.887 2.065 0.486 0.892 1.000 0.750 CB 1.460 21 residues pruned to eliminate duplicates Z: 11 4.555 1.718 0.110 0.323 0.800 0.600 N 1.147 Z: 11 5.780 1.817 0.016 0.468 0.800 0.500 O 1.278 Z: 8 8.883 1.667 0.923 0.681 0.714 0.571 CB 1.242 8 residues pruned to eliminate duplicates Z: 16 32.671 2.327 0.615 0.776 1.000 0.467 CB 1.758 16 residues pruned to eliminate duplicates Z: 11 10.165 1.961 0.457 0.580 0.800 0.600 CA 1.303 11 residues pruned to eliminate duplicates 6 1.356 1.316 0.561 0.359 0.600 0.400 N 0.572 ? Z: 8 7.532 1.591 0.265 0.827 1.000 0.714 N 1.067 7 residues pruned to eliminate duplicates Z: 12 5.970 1.525 0.397 0.704 0.818 0.455 CB 0.857 15 residues pruned to eliminate duplicates Z: 6 2.131 1.514 0.293 0.290 0.600 0.600 O 1.027 Z: 8 7.055 1.833 0.730 0.664 0.714 0.429 N 1.012 Z: 10 9.207 1.544 0.456 0.719 1.000 0.667 CA 1.120 Z: 21 25.192 1.974 0.483 0.860 0.950 0.800 CB 1.489 23 residues pruned to eliminate duplicates Z: 7 5.666 1.564 0.184 0.594 0.833 0.500 CA 1.370 7 residues pruned to eliminate duplicates Z: 17 20.936 1.998 0.672 0.840 0.875 0.812 CB 1.337 17 residues pruned to eliminate duplicates Z: 20 27.715 2.081 1.050 0.859 0.842 0.474 CB 1.303 23 residues pruned to eliminate duplicates Z: 11 8.031 1.830 0.350 0.676 0.800 0.400 CB 1.092 Z: 11 11.042 1.676 0.316 0.803 1.000 0.800 CA 1.216 10 residues pruned to eliminate duplicates Z: 9 5.438 1.898 1.017 0.592 0.875 0.250 CB 0.525 9 residues pruned to eliminate duplicates Z: 12 6.494 1.693 0.578 0.629 0.636 0.455 N 1.020 12 residues pruned to eliminate duplicates Z: 8 6.752 1.573 0.342 0.534 1.000 0.571 CB 1.169 7 residues pruned to eliminate duplicates Z: 6 2.923 1.792 0.373 0.178 0.600 0.400 CB 1.306 Z: 6 5.978 1.538 0.441 0.757 1.000 0.400 N 0.960 Z: 16 12.996 1.827 0.623 0.456 0.800 0.533 N 1.479 11 residues pruned to eliminate duplicates Z: 8 8.964 1.915 0.993 0.672 0.857 0.286 CA 0.883 8 residues pruned to eliminate duplicates Z: 10 6.507 1.918 0.289 0.503 0.667 0.444 N 1.312 10 residues pruned to eliminate duplicates 6 1.722 1.978 -0.180 0.442 0.800 0.600 CB 0.630 ? Z: 14 8.276 1.729 0.210 0.641 0.769 0.692 CA 1.250 14 residues pruned to eliminate duplicates Z: 6 8.899 1.564 0.828 0.632 1.000 0.600 N 1.230 Z: 7 5.074 1.856 0.710 0.784 1.000 1.000 CB 0.508 7 residues pruned to eliminate duplicates Z: 18 19.610 2.154 0.643 0.682 0.765 0.529 CB 1.487 18 residues pruned to eliminate duplicates Z: 6 2.415 1.558 0.803 0.459 0.600 0.600 N 0.668 Z: 9 2.303 1.349 0.531 0.287 0.625 0.375 CB 0.802 Z: 8 4.355 1.279 0.350 0.864 1.000 0.714 CB 0.699 2 residues pruned to eliminate duplicates Z: 6 5.502 1.530 0.383 0.734 0.800 0.400 N 1.179 Z: 6 2.805 1.333 0.332 0.281 0.800 0.600 C 1.130 Z: 7 2.879 1.444 0.242 0.722 0.833 0.667 CB 0.644 Z: 7 4.064 1.671 0.315 0.407 0.667 0.500 CB 1.248 Z: 8 7.279 1.729 0.622 0.780 1.000 0.571 CA 0.766 Z: 9 3.355 1.610 0.464 0.499 0.625 0.375 CB 0.806 9 residues pruned to eliminate duplicates Z: 6 3.266 1.600 0.326 0.283 0.800 0.200 CA 1.099 Z: 7 5.830 1.678 0.074 0.623 0.833 0.333 N 1.412 7 residues pruned to eliminate duplicates Z: 6 3.663 1.369 0.580 0.610 0.800 0.800 CB 0.853 Z: 7 4.226 1.859 0.459 0.301 0.667 0.667 CB 1.190 6 1.761 1.252 0.391 0.294 0.600 0.600 CA 0.949 ? Z: 8 4.911 1.720 0.650 0.435 0.714 0.429 CB 0.980 Z: 6 4.376 1.543 0.720 0.430 1.000 0.600 CB 0.793 Z: 7 4.630 1.889 0.256 0.346 0.833 0.500 N 1.131 Z: 7 8.431 1.627 0.480 0.728 0.833 0.667 CA 1.397 9 residues pruned to eliminate duplicates Z: 7 3.324 1.155 0.983 0.419 0.833 0.333 CB 0.773 Z: 6 2.896 1.438 0.263 0.499 1.000 0.600 CB 0.714 Z: 13 10.041 2.055 -0.191 0.744 1.000 0.750 CB 1.402 13 residues pruned to eliminate duplicates Z: 13 7.267 1.865 0.351 0.454 0.667 0.333 N 1.309 13 residues pruned to eliminate duplicates Z: 8 4.922 1.590 0.549 0.602 0.714 0.571 CA 0.960 8 residues pruned to eliminate duplicates Z: 12 8.974 1.687 0.328 0.680 0.818 0.545 CA 1.251 12 residues pruned to eliminate duplicates Z: 8 2.328 1.197 0.243 0.379 0.857 0.571 CA 0.785 Z: 8 2.193 1.445 0.209 0.358 0.857 0.571 CB 0.645 8 residues pruned to eliminate duplicates Z: 8 3.867 1.607 0.788 0.212 0.714 0.571 CB 1.001 Z: 7 3.451 1.486 0.534 0.411 0.833 0.500 CB 0.814 6 1.599 1.367 0.026 0.402 0.600 0.600 O 0.942 ? 7 1.750 1.504 0.194 0.441 0.667 0.333 CB 0.634 ? Z: 15 8.294 1.665 0.012 0.707 0.857 0.571 CA 1.273 15 residues pruned to eliminate duplicates Z: 6 2.702 1.311 0.095 0.664 1.000 0.400 O 0.723 6 residues pruned to eliminate duplicates 6 1.758 1.449 0.192 0.245 0.600 0.600 CA 1.018 ? 7 1.256 1.733 -0.155 0.417 0.500 0.500 CB 0.764 ? 6 1.178 1.464 0.191 0.130 0.600 0.200 CB 0.799 ? Z: 14 4.299 1.563 1.082 0.338 0.615 0.538 CB 0.710 14 residues pruned to eliminate duplicates Z: 7 9.230 1.701 0.826 0.575 0.833 0.667 N 1.355 Z: 6 2.610 1.235 0.959 0.300 0.600 0.600 CB 1.005 Z: 15 10.002 1.993 0.517 0.392 0.714 0.500 N 1.387 15 residues pruned to eliminate duplicates Z: 12 15.162 1.983 0.636 0.737 0.818 0.545 CB 1.393 12 residues pruned to eliminate duplicates Z: 20 15.616 1.920 0.604 0.670 0.737 0.474 CB 1.349 20 residues pruned to eliminate duplicates Z: 10 4.800 1.695 0.452 0.362 0.667 0.333 CA 1.130 10 residues pruned to eliminate duplicates 7 1.618 1.038 0.287 0.282 0.833 0.333 CA 0.760 ? 7 1.803 1.530 0.041 0.487 0.833 0.833 CB 0.562 ? Z: 9 2.607 1.316 0.372 0.304 0.750 0.250 CB 0.846 Z: 8 3.073 1.170 0.599 0.223 1.000 0.714 N 0.859 6 1.261 1.073 0.526 0.298 0.800 0.400 N 0.539 ? Z: 6 7.969 2.022 0.327 0.402 1.000 0.600 CB 1.473 6 residues pruned to eliminate duplicates Z: 6 7.647 1.617 0.561 0.599 1.000 0.600 O 1.232 6 residues pruned to eliminate duplicates Z: 6 2.655 1.335 0.188 0.398 0.800 0.400 N 1.042 Z: 8 3.421 1.358 0.815 0.170 0.714 0.286 N 1.097 Using tripeptides from previous cycle as seeds Z: 6 7.571 1.839 0.750 0.639 0.800 0.600 CA 1.155 6 residues pruned to eliminate duplicates Z: 6 6.560 1.938 0.426 0.460 0.800 0.200 CA 1.382 6 residues pruned to eliminate duplicates Z: 9 8.043 1.733 0.487 0.415 0.875 0.250 CB 1.378 8 residues pruned to eliminate duplicates Z: 6 7.780 1.857 0.511 0.561 0.800 0.200 N 1.461 6 residues pruned to eliminate duplicates Z: 9 6.039 1.658 0.339 0.319 1.000 0.500 N 1.174 9 residues pruned to eliminate duplicates Z: 10 4.455 1.912 0.327 0.394 0.889 0.111 CB 0.736 6 residues pruned to eliminate duplicates Z: 6 3.682 1.405 0.471 0.341 1.000 0.800 N 0.948 Z: 6 5.256 1.615 0.079 0.620 1.000 0.800 CB 1.204 Z: 9 7.039 1.715 0.248 0.771 0.875 0.625 CA 1.045 5 residues pruned to eliminate duplicates Z: 7 6.692 1.760 0.288 0.709 1.000 0.500 CA 0.997 7 residues pruned to eliminate duplicates Z: 9 6.790 1.817 0.399 0.651 0.750 0.750 CB 1.094 9 residues pruned to eliminate duplicates Z: 18 6.382 1.620 0.624 0.396 0.765 0.294 CB 0.859 9 residues pruned to eliminate duplicates Z: 10 3.663 1.681 0.313 0.522 0.556 0.444 CB 0.974 10 residues pruned to eliminate duplicates Z: 7 4.412 1.860 0.047 0.313 1.000 0.167 CB 1.138 12 residues pruned to eliminate duplicates Z: 8 9.102 1.973 0.398 0.713 0.857 0.429 CB 1.200 11 residues pruned to eliminate duplicates Z: 9 13.528 1.908 0.467 0.697 1.000 0.375 CB 1.428 8 residues pruned to eliminate duplicates Z: 10 12.769 1.758 0.765 0.579 1.000 0.333 CB 1.272 10 residues pruned to eliminate duplicates Z: 12 12.845 1.848 0.492 0.605 0.909 0.545 CB 1.399 11 residues pruned to eliminate duplicates Z: 8 7.882 2.010 0.132 0.695 0.857 0.429 CB 1.279 8 residues pruned to eliminate duplicates Z: 12 11.324 1.889 0.382 0.680 0.818 0.545 CB 1.354 11 residues pruned to eliminate duplicates Z: 9 12.104 1.826 0.694 0.692 0.875 0.875 O 1.326 10 residues pruned to eliminate duplicates Z: 9 8.041 1.353 1.373 0.626 0.875 0.250 CB 0.899 6 residues pruned to eliminate duplicates Z: 6 9.426 1.669 0.677 0.834 1.000 0.800 CA 1.128 7 residues pruned to eliminate duplicates Z: 7 8.088 1.558 0.591 0.803 0.833 0.500 CA 1.228 7 residues pruned to eliminate duplicates Z: 12 16.256 2.051 0.685 0.497 0.818 0.545 N 1.738 12 residues pruned to eliminate duplicates Z: 13 19.524 2.097 0.347 0.614 1.000 0.583 C 1.792 13 residues pruned to eliminate duplicates Z: 10 22.442 2.279 0.657 0.582 1.000 0.556 CB 1.830 10 residues pruned to eliminate duplicates Z: 17 25.943 2.309 0.386 0.755 0.938 0.562 CB 1.722 17 residues pruned to eliminate duplicates Z: 13 11.563 2.064 0.378 0.502 0.833 0.333 CB 1.406 13 residues pruned to eliminate duplicates Z: 19 32.039 2.226 0.660 0.730 0.944 0.667 CB 1.759 19 residues pruned to eliminate duplicates Z: 17 31.867 2.253 0.706 0.739 1.000 0.625 CB 1.673 17 residues pruned to eliminate duplicates Z: 18 29.880 2.317 0.574 0.752 0.882 0.588 CB 1.799 18 residues pruned to eliminate duplicates Z: 19 27.038 2.223 0.594 0.743 0.889 0.611 CB 1.629 19 residues pruned to eliminate duplicates Z: 16 21.108 2.329 0.383 0.694 0.800 0.533 CB 1.771 16 residues pruned to eliminate duplicates Z: 19 22.242 2.180 0.381 0.726 0.889 0.667 CB 1.598 19 residues pruned to eliminate duplicates Z: 19 22.588 2.089 0.593 0.723 0.833 0.611 CB 1.570 19 residues pruned to eliminate duplicates Z: 17 34.466 2.352 0.570 0.775 1.000 0.750 CB 1.830 18 residues pruned to eliminate duplicates Z: 18 31.284 2.223 0.713 0.775 0.941 0.706 CB 1.660 17 residues pruned to eliminate duplicates Z: 16 27.106 2.210 0.779 0.830 0.933 0.733 CB 1.434 16 residues pruned to eliminate duplicates 6 1.806 2.001 0.006 0.202 0.600 0.400 CB 0.953 ? Z: 7 2.980 1.845 0.070 0.321 0.833 0.667 CB 0.900 4 residues pruned to eliminate duplicates Z: 8 5.220 1.967 0.064 0.424 0.857 0.429 CB 1.190 11 residues pruned to eliminate duplicates Z: 7 4.852 1.929 0.313 0.802 0.833 0.667 CB 0.721 7 residues pruned to eliminate duplicates Z: 11 7.811 1.918 0.347 0.485 0.800 0.300 CB 1.213 11 residues pruned to eliminate duplicates Z: 18 11.085 1.875 0.359 0.504 1.000 0.353 CB 1.052 18 residues pruned to eliminate duplicates Z: 13 5.941 1.896 0.058 0.448 0.833 0.417 CB 1.082 13 residues pruned to eliminate duplicates Z: 16 9.309 1.943 0.321 0.524 0.933 0.333 CB 0.980 16 residues pruned to eliminate duplicates Z: 19 8.901 1.843 0.222 0.432 0.889 0.333 CB 1.124 19 residues pruned to eliminate duplicates Z: 6 4.969 2.101 0.369 0.544 1.000 0.400 CB 0.740 6 residues pruned to eliminate duplicates Z: 7 4.434 1.875 0.286 0.472 1.000 0.500 CB 0.772 7 residues pruned to eliminate duplicates Z: 16 11.837 1.913 0.618 0.572 0.867 0.667 CB 1.063 16 residues pruned to eliminate duplicates Z: 12 21.253 1.920 0.947 0.815 0.818 0.636 CB 1.594 11 residues pruned to eliminate duplicates Z: 7 9.221 1.955 0.328 0.659 0.833 0.333 CB 1.501 17 residues pruned to eliminate duplicates Z: 12 17.990 1.947 0.651 0.845 0.909 0.727 CA 1.381 12 residues pruned to eliminate duplicates Z: 11 7.580 1.868 0.708 0.574 0.800 0.300 CB 0.874 11 residues pruned to eliminate duplicates Z: 10 13.420 1.848 0.819 0.658 0.889 0.556 CB 1.292 10 residues pruned to eliminate duplicates Z: 10 18.085 2.013 0.941 0.793 1.000 0.444 CB 1.193 12 residues pruned to eliminate duplicates Z: 12 17.915 1.939 0.631 0.788 1.000 0.636 CB 1.326 10 residues pruned to eliminate duplicates Z: 7 8.515 1.764 0.723 0.707 0.833 0.667 CB 1.137 Z: 8 11.353 1.850 0.948 0.695 0.714 0.429 N 1.395 15 residues pruned to eliminate duplicates Z: 8 9.066 1.936 0.411 0.423 0.857 0.714 N 1.585 8 residues pruned to eliminate duplicates Z: 8 8.566 1.931 0.339 0.437 0.857 0.429 N 1.559 8 residues pruned to eliminate duplicates Z: 6 3.790 1.464 0.554 0.394 0.800 0.000 CB 1.041 Z: 7 3.326 1.384 0.343 0.551 0.667 0.167 N 1.043 6 residues pruned to eliminate duplicates Z: 6 2.665 1.345 0.748 0.719 0.800 0.600 CB 0.520 6 residues pruned to eliminate duplicates Z: 9 7.353 1.483 0.807 0.592 1.000 0.500 N 0.888 7 residues pruned to eliminate duplicates Z: 12 9.754 1.635 0.332 0.695 0.818 0.455 N 1.381 21 residues pruned to eliminate duplicates Z: 14 10.561 1.733 0.134 0.591 1.000 0.615 N 1.367 21 residues pruned to eliminate duplicates Z: 13 6.297 1.667 0.195 0.528 0.750 0.250 N 1.184 13 residues pruned to eliminate duplicates Z: 11 7.372 1.739 0.485 0.463 0.700 0.500 N 1.339 11 residues pruned to eliminate duplicates 6 1.792 1.795 1.053 0.493 0.200 0.200 N 1.095 ? Z: 10 10.007 1.879 0.247 0.673 0.778 0.556 N 1.560 10 residues pruned to eliminate duplicates Z: 10 9.408 1.833 0.395 0.626 0.778 0.556 N 1.401 10 residues pruned to eliminate duplicates Z: 12 5.217 1.762 0.101 0.666 0.455 0.364 N 1.529 12 residues pruned to eliminate duplicates Z: 8 2.753 1.499 0.109 0.320 0.857 0.571 CB 0.890 8 residues pruned to eliminate duplicates Z: 6 5.165 1.824 -0.011 0.575 1.000 0.400 CA 1.190 6 residues pruned to eliminate duplicates Z: 7 2.039 1.692 0.017 0.156 0.833 0.500 CA 0.885 5 residues pruned to eliminate duplicates Z: 7 2.520 1.619 0.076 0.259 0.833 0.333 CA 0.933 7 residues pruned to eliminate duplicates Z: 7 3.594 1.893 0.708 0.586 0.500 0.333 CA 0.836 7 residues pruned to eliminate duplicates Z: 7 6.067 1.929 0.764 0.475 0.667 0.500 CA 1.121 7 residues pruned to eliminate duplicates Z: 12 7.264 1.774 0.535 0.422 0.909 0.364 CA 0.959 12 residues pruned to eliminate duplicates Z: 7 3.140 1.987 0.144 0.449 0.667 0.333 CA 0.891 7 residues pruned to eliminate duplicates Z: 11 3.940 1.632 0.598 0.354 0.700 0.200 CB 0.799 6 residues pruned to eliminate duplicates Z: 10 7.947 1.504 0.900 0.573 0.889 0.556 N 0.972 11 residues pruned to eliminate duplicates Z: 6 2.919 1.573 0.626 0.437 1.000 0.600 CA 0.545 6 residues pruned to eliminate duplicates Z: 13 4.279 1.739 0.433 0.237 0.667 0.333 CB 1.008 11 residues pruned to eliminate duplicates Z: 7 3.130 1.498 0.401 0.465 0.667 0.500 N 0.946 7 residues pruned to eliminate duplicates Z: 7 6.333 1.554 0.157 0.688 1.000 0.667 N 1.210 7 residues pruned to eliminate duplicates Z: 10 7.989 1.836 0.169 0.559 0.778 0.667 N 1.505 7 residues pruned to eliminate duplicates Z: 7 6.672 1.790 0.272 0.822 0.833 0.667 CB 1.086 7 residues pruned to eliminate duplicates Z: 15 5.234 1.618 0.286 0.356 0.714 0.214 CB 1.099 15 residues pruned to eliminate duplicates Z: 8 4.248 1.951 -0.030 0.302 0.714 0.429 N 1.482 8 residues pruned to eliminate duplicates Z: 9 6.920 1.888 0.245 0.391 0.750 0.375 N 1.559 10 residues pruned to eliminate duplicates Z: 7 3.325 1.348 0.127 0.532 1.000 0.333 CB 0.865 8 1.639 1.558 0.150 0.431 0.571 0.429 CB 0.650 ? Z: 6 2.456 1.553 0.384 0.632 0.600 0.400 CB 0.752 3 residues pruned to eliminate duplicates Z: 9 6.444 1.404 0.591 0.721 0.875 0.625 CA 0.954 5 residues pruned to eliminate duplicates Z: 8 3.488 1.397 0.324 0.735 1.000 0.571 CA 0.577 8 residues pruned to eliminate duplicates 6 0.895 1.231 0.448 0.672 1.000 0.800 CA 0.192 ? Z: 10 3.303 1.431 0.442 0.425 0.778 0.222 CB 0.742 10 residues pruned to eliminate duplicates Z: 7 3.553 1.343 0.768 0.347 0.833 0.167 C 0.866 7 residues pruned to eliminate duplicates Z: 23 33.198 2.212 0.545 0.783 0.909 0.500 CB 1.776 25 residues pruned to eliminate duplicates Z: 23 34.313 2.149 0.776 0.790 0.909 0.591 CB 1.635 23 residues pruned to eliminate duplicates Z: 15 30.030 2.329 0.695 0.831 0.929 0.714 CB 1.644 15 residues pruned to eliminate duplicates Z: 19 20.131 2.179 0.287 0.700 0.889 0.667 CB 1.587 19 residues pruned to eliminate duplicates Z: 20 21.325 2.240 0.489 0.726 0.789 0.526 N 1.516 20 residues pruned to eliminate duplicates Z: 19 29.491 2.281 0.555 0.760 0.889 0.667 N 1.750 19 residues pruned to eliminate duplicates Z: 24 29.284 2.120 0.859 0.637 0.870 0.522 CB 1.567 24 residues pruned to eliminate duplicates Z: 19 29.311 2.248 0.564 0.750 0.889 0.667 N 1.768 19 residues pruned to eliminate duplicates Z: 20 24.065 2.137 0.597 0.710 0.842 0.632 CB 1.588 20 residues pruned to eliminate duplicates Z: 22 18.340 2.099 0.496 0.644 0.714 0.286 N 1.560 22 residues pruned to eliminate duplicates Z: 21 19.894 2.110 0.530 0.559 0.800 0.550 CA 1.627 21 residues pruned to eliminate duplicates Z: 11 21.064 2.056 0.833 0.686 0.900 0.400 N 1.656 11 residues pruned to eliminate duplicates Z: 8 9.761 2.206 0.684 0.590 0.714 0.571 CB 1.275 8 residues pruned to eliminate duplicates Z: 13 18.297 2.194 0.433 0.800 0.917 0.583 CB 1.410 13 residues pruned to eliminate duplicates Z: 11 15.216 1.990 0.548 0.659 0.800 0.700 CB 1.685 11 residues pruned to eliminate duplicates Z: 10 19.011 2.200 0.422 0.742 1.000 0.556 CB 1.630 10 residues pruned to eliminate duplicates Z: 18 24.128 2.232 0.583 0.647 0.882 0.588 CB 1.636 18 residues pruned to eliminate duplicates Z: 11 8.952 2.121 1.065 0.691 0.700 0.200 CB 0.775 11 residues pruned to eliminate duplicates Z: 9 6.736 1.813 0.599 0.386 0.750 0.375 CB 1.236 9 residues pruned to eliminate duplicates Z: 7 8.352 1.937 0.877 0.624 0.667 0.667 CB 1.252 7 residues pruned to eliminate duplicates Z: 9 4.075 1.855 0.134 0.284 0.750 0.500 CB 1.165 Z: 8 5.565 1.785 0.134 0.524 0.714 0.286 N 1.420 11 residues pruned to eliminate duplicates Z: 14 12.417 1.736 0.442 0.636 0.923 0.769 CA 1.312 14 residues pruned to eliminate duplicates Z: 6 5.786 1.951 0.109 0.486 0.800 0.600 N 1.516 6 residues pruned to eliminate duplicates Z: 16 14.384 1.802 0.413 0.552 0.933 0.600 CA 1.486 15 residues pruned to eliminate duplicates Z: 10 11.814 1.616 0.622 0.678 0.889 0.667 CA 1.435 10 residues pruned to eliminate duplicates Z: 12 11.606 1.681 0.668 0.562 0.909 0.727 N 1.292 12 residues pruned to eliminate duplicates Z: 10 9.707 1.731 0.376 0.659 0.889 0.667 CA 1.319 10 residues pruned to eliminate duplicates Z: 11 6.495 1.790 0.641 0.369 0.700 0.300 CB 1.149 11 residues pruned to eliminate duplicates Z: 8 10.922 1.778 0.982 0.478 0.857 0.571 CB 1.398 8 residues pruned to eliminate duplicates Z: 11 10.197 1.613 0.476 0.685 0.900 0.700 CA 1.270 11 residues pruned to eliminate duplicates 197 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 6 D: 9 E: 11 F: 8 G: 18 H: 14 I: 10 J: 14 K: 9 L: 10 M: 23 N: 18 O: 19 P: 12 CC for partial structure against native data = 14.74 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.443, Connect. = 0.636 for dens.mod. cycle 1 = 0.300, Contrast = 0.521, Connect. = 0.670 for dens.mod. cycle 2 = 0.300, Contrast = 0.571, Connect. = 0.706 for dens.mod. cycle 3 = 0.300, Contrast = 0.571, Connect. = 0.713 for dens.mod. cycle 4 = 0.300, Contrast = 0.570, Connect. = 0.719 for dens.mod. cycle 5 = 0.300, Contrast = 0.569, Connect. = 0.722 for dens.mod. cycle 6 = 0.300, Contrast = 0.569, Connect. = 0.725 for dens.mod. cycle 7 = 0.300, Contrast = 0.568, Connect. = 0.728 for dens.mod. cycle 8 = 0.300, Contrast = 0.567, Connect. = 0.730 for dens.mod. cycle 9 = 0.300, Contrast = 0.566, Connect. = 0.731 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 3303 peaks > 0.5 sigma used to seed fragment search Space for about 807 unique residues taking solvent into account 558 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 30.940 2.123 0.785 0.842 0.941 0.706 CB 1.568 B: 8 8.912 1.975 0.072 0.757 0.857 0.714 N 1.477 C: 20 23.369 2.101 0.600 0.811 0.789 0.579 CB 1.541 18 residues pruned to eliminate duplicates D: 20 21.078 2.120 0.645 0.716 0.737 0.632 CB 1.547 20 residues pruned to eliminate duplicates E: 21 28.017 2.226 0.264 0.877 0.900 0.650 CA 1.797 9 residues pruned to eliminate duplicates F: 20 30.518 2.286 0.603 0.863 0.842 0.789 CB 1.665 20 residues pruned to eliminate duplicates G: 19 25.751 2.176 0.559 0.761 0.833 0.722 CB 1.702 19 residues pruned to eliminate duplicates H: 22 33.728 2.147 0.614 0.884 0.952 0.810 CB 1.611 20 residues pruned to eliminate duplicates I: 21 27.382 2.105 0.678 0.777 0.850 0.500 CB 1.597 21 residues pruned to eliminate duplicates J: 6 5.478 1.720 0.499 0.613 0.600 0.600 O 1.423 5 residues pruned to eliminate duplicates K: 19 31.280 2.106 0.720 0.856 0.944 0.722 CB 1.589 21 residues pruned to eliminate duplicates L: 21 34.424 2.217 0.549 0.911 0.950 0.750 CB 1.671 21 residues pruned to eliminate duplicates M: 6 9.177 2.049 0.822 0.639 0.800 0.800 CB 1.207 N: 12 7.331 1.990 0.309 0.755 0.727 0.636 CB 0.929 O: 20 32.236 2.263 0.556 0.880 0.947 0.684 CB 1.606 21 residues pruned to eliminate duplicates P: 19 25.495 2.188 0.273 0.893 0.889 0.667 CB 1.743 19 residues pruned to eliminate duplicates Q: 8 4.839 1.524 0.402 0.838 0.857 0.714 CA 0.747 R: 19 33.706 2.248 0.695 0.851 0.944 0.556 CB 1.634 19 residues pruned to eliminate duplicates S: 6 6.721 2.080 0.791 0.789 0.800 0.800 CB 0.782 6 residues pruned to eliminate duplicates T: 10 3.021 1.728 0.175 0.175 0.667 0.222 CB 1.102 6 residues pruned to eliminate duplicates U: 19 25.603 2.270 0.501 0.714 0.889 0.722 CB 1.641 19 residues pruned to eliminate duplicates V: 20 24.864 2.153 0.513 0.730 0.895 0.579 CB 1.592 20 residues pruned to eliminate duplicates W: 21 32.318 2.111 0.648 0.789 0.950 0.650 CB 1.696 20 residues pruned to eliminate duplicates X: 8 11.237 2.095 0.532 0.724 0.857 0.857 CB 1.261 6 1.445 1.811 0.778 0.424 0.600 0.400 CB 0.362 ? Y: 6 7.091 1.553 0.878 0.862 1.000 1.000 CA 0.798 Z: 6 7.941 1.825 0.636 0.806 0.800 0.800 CB 1.138 Z: 12 14.494 2.137 0.691 0.829 0.818 0.636 CB 1.112 12 residues pruned to eliminate duplicates 8 1.992 1.554 0.175 0.164 0.714 0.286 CB 0.869 ? Z: 7 7.891 2.046 1.198 0.788 0.833 0.667 CB 0.667 7 residues pruned to eliminate duplicates Z: 6 3.811 1.482 0.256 0.421 1.000 0.400 CA 0.994 Z: 14 14.092 1.795 0.553 0.705 0.923 0.462 CB 1.261 6 residues pruned to eliminate duplicates Z: 6 11.049 2.160 0.819 0.850 1.000 0.800 CB 0.932 6 residues pruned to eliminate duplicates Z: 10 13.050 2.111 0.355 0.756 0.778 0.556 CB 1.557 9 residues pruned to eliminate duplicates Z: 6 10.297 2.125 0.799 0.767 0.800 0.400 CB 1.189 6 residues pruned to eliminate duplicates Z: 6 3.968 1.558 0.121 0.768 0.800 0.600 CB 1.001 Z: 22 26.256 2.126 0.409 0.831 0.952 0.810 CB 1.509 22 residues pruned to eliminate duplicates Z: 7 3.851 1.722 0.249 0.547 0.667 0.500 CB 1.047 Z: 8 2.861 1.676 0.153 0.400 0.571 0.429 CB 1.088 Z: 20 30.947 2.166 0.692 0.757 0.947 0.789 CB 1.628 20 residues pruned to eliminate duplicates Z: 15 6.694 1.825 0.083 0.473 0.786 0.429 CB 1.184 8 residues pruned to eliminate duplicates Z: 6 4.152 1.458 0.443 0.732 1.000 0.400 N 0.716 Z: 8 7.699 1.663 0.494 0.639 1.000 0.429 CB 1.028 7 residues pruned to eliminate duplicates Z: 7 5.779 1.830 0.098 0.502 0.833 0.500 CB 1.406 Z: 18 17.967 1.860 0.232 0.776 0.941 0.588 CA 1.584 18 residues pruned to eliminate duplicates Z: 9 12.443 1.819 0.755 0.576 0.875 0.625 CB 1.463 10 residues pruned to eliminate duplicates 7 1.945 1.611 0.605 0.248 0.500 0.333 N 0.821 ? Z: 7 3.221 1.706 0.581 0.472 0.500 0.333 N 1.003 Z: 20 35.271 2.257 0.492 0.886 0.947 0.684 CB 1.829 21 residues pruned to eliminate duplicates Z: 10 5.529 1.655 0.232 0.403 0.778 0.556 CB 1.287 Z: 22 8.171 1.636 0.483 0.280 0.810 0.286 CB 1.164 17 residues pruned to eliminate duplicates Z: 7 3.242 1.608 0.440 0.361 0.500 0.500 CA 1.328 Z: 8 17.599 2.048 0.697 0.702 1.000 0.429 CB 1.592 8 residues pruned to eliminate duplicates Z: 7 2.321 1.583 0.437 0.260 0.667 0.333 CB 0.822 Z: 13 4.763 1.676 0.476 0.243 0.833 0.250 CB 0.897 13 residues pruned to eliminate duplicates Z: 14 15.071 1.802 0.685 0.796 0.846 0.769 CB 1.256 14 residues pruned to eliminate duplicates Z: 6 2.832 1.549 0.008 0.491 0.800 0.400 CB 1.023 Z: 7 6.367 1.644 0.373 0.688 0.667 0.500 N 1.455 Z: 8 10.324 1.926 0.090 0.685 1.000 0.000 CA 1.569 Z: 7 4.795 1.454 0.536 0.763 0.667 0.500 CB 1.041 7 residues pruned to eliminate duplicates Z: 22 23.241 2.077 0.471 0.749 0.905 0.667 CB 1.469 22 residues pruned to eliminate duplicates Z: 13 19.708 2.112 0.715 0.823 0.833 0.750 CB 1.424 13 residues pruned to eliminate duplicates 7 0.958 1.967 0.578 0.744 0.833 0.667 CB 0.122 ? Z: 7 5.541 1.726 0.439 0.430 1.000 0.500 CB 0.980 Z: 6 9.196 1.561 0.746 0.699 1.000 0.600 C 1.258 Z: 8 6.859 1.923 0.493 0.591 0.571 0.429 CB 1.447 8 residues pruned to eliminate duplicates Z: 9 12.833 1.841 0.995 0.638 0.875 0.500 CA 1.241 Z: 7 10.276 1.972 0.229 0.600 1.000 0.500 O 1.574 8 residues pruned to eliminate duplicates Z: 9 5.531 1.761 0.039 0.520 0.875 0.375 CB 1.197 9 residues pruned to eliminate duplicates Z: 9 9.748 2.086 0.355 0.680 0.750 0.500 CB 1.378 8 residues pruned to eliminate duplicates Z: 14 13.691 1.855 0.585 0.748 0.923 0.615 CB 1.121 14 residues pruned to eliminate duplicates Z: 8 5.153 1.916 0.072 0.273 1.000 0.714 CB 1.227 8 residues pruned to eliminate duplicates Z: 6 3.548 1.504 0.074 0.486 1.000 0.600 CA 0.996 Z: 6 5.205 1.724 0.216 0.644 1.000 0.800 CB 0.970 Z: 6 5.811 1.546 0.453 0.461 1.000 0.600 N 1.204 Z: 17 13.633 1.960 0.412 0.632 0.875 0.562 CB 1.243 16 residues pruned to eliminate duplicates Z: 6 6.470 1.825 0.477 0.818 0.600 0.600 CB 1.357 Z: 9 6.346 1.671 0.735 0.590 0.750 0.500 CA 0.947 9 residues pruned to eliminate duplicates Z: 7 8.743 1.410 0.833 0.864 1.000 0.667 CA 1.012 6 residues pruned to eliminate duplicates Z: 6 3.148 1.301 0.349 0.707 0.800 0.600 CB 0.831 Z: 6 6.934 1.724 0.844 0.836 1.000 0.800 CB 0.730 Z: 6 4.035 1.647 -0.049 0.594 0.800 0.600 N 1.316 Z: 10 5.805 1.768 0.167 0.325 0.889 0.667 CB 1.280 10 residues pruned to eliminate duplicates Z: 9 2.812 1.464 0.367 0.233 0.750 0.375 CB 0.903 Z: 11 5.385 1.735 0.660 0.446 0.600 0.400 CB 1.042 Z: 19 16.340 2.083 0.524 0.615 0.778 0.556 CB 1.399 19 residues pruned to eliminate duplicates 6 1.995 1.347 0.135 0.364 0.800 0.400 CA 0.844 ? Z: 7 8.443 1.667 0.263 0.865 1.000 0.500 N 1.198 7 residues pruned to eliminate duplicates Z: 6 6.741 1.422 0.834 0.628 1.000 0.800 CA 1.025 6 residues pruned to eliminate duplicates Z: 21 14.769 1.917 0.661 0.692 0.750 0.550 CB 1.161 21 residues pruned to eliminate duplicates Z: 11 7.086 1.590 0.014 0.803 0.900 0.700 CA 1.185 Z: 13 4.940 1.537 0.225 0.374 0.833 0.500 CB 1.040 Z: 10 4.441 1.576 0.247 0.369 0.889 0.444 CA 0.976 10 residues pruned to eliminate duplicates Z: 22 7.884 1.811 0.183 0.338 0.667 0.429 N 1.438 19 residues pruned to eliminate duplicates Z: 14 9.916 1.576 0.316 0.775 0.846 0.615 CA 1.229 6 residues pruned to eliminate duplicates Z: 6 3.166 1.578 -0.068 0.320 1.000 0.800 N 1.174 Z: 6 3.354 1.933 -0.006 0.255 0.800 0.600 CB 1.292 Z: 9 9.387 1.684 0.675 0.654 0.875 0.625 O 1.165 Z: 9 8.190 1.782 0.184 0.714 0.875 0.750 CA 1.292 11 residues pruned to eliminate duplicates Z: 7 4.579 1.565 0.077 0.586 0.833 0.667 CA 1.225 5 residues pruned to eliminate duplicates Z: 6 3.386 1.395 0.769 0.436 0.800 0.600 N 0.820 6 residues pruned to eliminate duplicates Z: 15 19.289 2.063 0.314 0.787 1.000 0.714 CB 1.479 15 residues pruned to eliminate duplicates Z: 13 4.776 1.493 0.179 0.290 0.833 0.500 N 1.191 Z: 6 2.512 1.399 0.076 0.289 0.800 0.600 CB 1.182 Z: 9 7.969 1.711 0.105 0.782 0.875 0.625 CB 1.328 9 residues pruned to eliminate duplicates 6 1.942 1.368 0.441 0.331 0.600 0.400 N 0.884 ? Z: 17 7.798 1.863 0.100 0.304 0.812 0.312 CB 1.457 15 residues pruned to eliminate duplicates Z: 10 5.639 1.305 0.662 0.543 0.778 0.444 CB 1.068 Z: 9 3.983 1.730 0.248 0.399 0.750 0.750 CB 0.967 13 residues pruned to eliminate duplicates Z: 8 2.444 1.579 0.381 0.211 0.571 0.571 N 1.042 8 residues pruned to eliminate duplicates Z: 9 3.927 1.206 0.367 0.646 0.875 0.500 CB 0.839 Z: 19 22.578 2.023 0.620 0.612 0.889 0.611 N 1.643 19 residues pruned to eliminate duplicates Z: 10 6.735 2.030 0.161 0.680 1.000 0.556 CB 0.807 10 residues pruned to eliminate duplicates Z: 11 6.349 1.735 0.492 0.462 0.800 0.700 CB 1.007 10 residues pruned to eliminate duplicates Z: 9 4.546 1.325 0.578 0.700 0.750 0.250 CB 0.854 4 residues pruned to eliminate duplicates Z: 8 6.675 1.934 0.228 0.467 0.714 0.429 CB 1.538 5 residues pruned to eliminate duplicates Z: 11 5.940 1.847 0.338 0.230 0.800 0.600 CB 1.302 12 residues pruned to eliminate duplicates Z: 11 3.269 1.715 0.272 0.424 0.800 0.400 CB 0.641 Z: 19 25.681 2.133 0.568 0.696 0.944 0.722 CB 1.603 19 residues pruned to eliminate duplicates Z: 6 4.481 1.635 0.044 0.613 0.800 0.600 CA 1.319 6 residues pruned to eliminate duplicates Z: 9 3.485 1.442 0.194 0.445 0.750 0.250 CB 1.009 Z: 7 3.632 1.672 0.680 0.453 0.500 0.500 N 1.108 Z: 17 10.246 1.686 0.170 0.636 0.875 0.375 CA 1.306 17 residues pruned to eliminate duplicates Z: 6 2.865 1.746 0.177 0.311 0.600 0.400 N 1.281 6 residues pruned to eliminate duplicates Z: 6 2.103 1.438 0.024 0.495 0.800 0.600 C 0.803 Z: 6 5.023 1.682 0.300 0.483 0.800 0.600 C 1.306 Z: 7 4.113 1.452 0.621 0.329 0.667 0.500 CA 1.290 Z: 22 20.098 1.934 0.386 0.664 0.905 0.524 CB 1.553 22 residues pruned to eliminate duplicates Z: 7 4.365 1.496 0.270 0.442 0.833 0.500 CB 1.195 Z: 17 21.794 2.067 0.530 0.739 0.875 0.562 CB 1.589 17 residues pruned to eliminate duplicates Z: 10 2.769 1.393 0.384 0.303 0.778 0.333 CB 0.766 Z: 11 2.571 1.514 0.052 0.137 0.900 0.300 CB 0.891 Z: 10 3.692 1.507 0.646 0.244 0.556 0.333 CB 1.201 6 1.719 1.435 0.254 0.287 0.600 0.600 CB 0.905 ? Z: 7 2.504 1.366 0.472 0.216 0.833 0.500 CB 0.851 Z: 11 4.376 1.445 0.334 0.200 0.800 0.400 O 1.282 Z: 18 7.832 1.588 0.781 0.263 0.882 0.353 CB 0.998 Z: 14 6.631 1.778 0.309 0.352 0.692 0.385 CA 1.341 14 residues pruned to eliminate duplicates Z: 9 4.949 1.481 0.554 0.457 0.875 0.375 CA 0.907 Z: 6 4.270 1.683 0.816 0.401 0.800 0.600 CB 0.867 Z: 12 5.478 1.422 0.376 0.379 0.909 0.455 N 1.056 12 residues pruned to eliminate duplicates Z: 7 2.547 1.340 -0.126 0.830 0.833 0.500 CB 0.801 Z: 10 2.893 1.760 0.233 0.384 0.778 0.444 CB 0.646 5 residues pruned to eliminate duplicates 6 1.968 1.501 0.088 0.322 0.600 0.600 CB 1.092 ? Z: 6 3.661 1.519 0.715 0.295 0.800 0.600 CB 0.989 Z: 6 3.060 1.167 0.177 0.752 1.000 0.600 O 0.796 6 residues pruned to eliminate duplicates Z: 6 7.156 1.605 0.777 0.502 1.000 0.600 N 1.120 6 residues pruned to eliminate duplicates Z: 11 6.953 1.768 0.269 0.564 0.800 0.400 N 1.152 7 residues pruned to eliminate duplicates 6 1.674 1.327 0.603 0.378 0.400 0.400 C 1.003 ? Z: 13 4.742 1.406 0.500 0.307 0.750 0.250 C 1.072 Z: 8 6.739 1.840 0.497 0.657 0.857 0.714 CA 0.933 8 residues pruned to eliminate duplicates Z: 10 2.329 1.078 0.095 0.224 1.000 0.222 C 0.909 Z: 8 3.995 1.464 0.181 0.344 0.857 0.286 N 1.207 8 residues pruned to eliminate duplicates Z: 14 9.133 1.684 0.189 0.392 1.000 0.231 CB 1.419 5 residues pruned to eliminate duplicates Z: 11 8.570 1.854 0.584 0.419 0.700 0.300 N 1.435 11 residues pruned to eliminate duplicates 8 1.945 1.263 1.017 0.098 0.571 0.286 N 0.845 ? Z: 6 5.454 1.232 0.610 0.821 1.000 0.800 C 0.931 Z: 11 6.143 1.453 0.433 0.701 0.700 0.600 N 1.110 11 residues pruned to eliminate duplicates Z: 9 4.438 1.742 0.221 0.294 0.750 0.375 CB 1.239 9 residues pruned to eliminate duplicates Z: 6 2.358 1.247 0.412 0.459 0.800 0.400 N 0.781 4 residues pruned to eliminate duplicates 6 1.212 1.208 0.103 0.431 0.800 0.800 N 0.546 ? Z: 7 8.020 1.796 0.321 0.789 1.000 0.667 CB 1.071 Z: 8 2.864 1.716 0.307 0.247 0.857 0.429 CB 0.754 8 residues pruned to eliminate duplicates Z: 6 3.277 1.236 0.562 0.415 0.800 0.400 CA 1.037 Z: 7 3.548 1.818 0.381 0.341 0.833 0.167 CB 0.823 6 residues pruned to eliminate duplicates 7 1.216 1.443 0.207 0.185 0.500 0.333 CB 0.832 ? Z: 6 4.445 1.274 0.769 0.436 1.000 0.600 N 0.942 Z: 6 3.547 1.226 0.807 0.471 0.800 0.400 C 0.922 Z: 9 3.397 1.396 0.495 0.223 0.750 0.375 CA 1.062 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 3.319 1.348 0.385 0.238 0.778 0.556 N 1.032 6 residues pruned to eliminate duplicates 6 1.089 1.496 0.453 0.100 0.400 0.200 CB 0.933 ? Z: 7 6.157 1.856 0.583 0.465 0.667 0.333 N 1.329 7 residues pruned to eliminate duplicates Z: 13 5.822 1.946 0.430 0.390 0.833 0.250 CB 0.814 6 residues pruned to eliminate duplicates Z: 6 4.183 1.680 0.567 0.279 0.800 0.600 N 1.141 5 residues pruned to eliminate duplicates Z: 7 2.028 1.337 0.496 0.295 0.833 0.667 N 0.625 6 residues pruned to eliminate duplicates Z: 10 8.459 1.752 0.292 0.706 0.889 0.667 CA 1.162 9 residues pruned to eliminate duplicates Z: 7 7.265 1.646 0.263 0.682 1.000 0.833 CA 1.208 6 residues pruned to eliminate duplicates Z: 10 7.149 1.686 0.141 0.749 0.889 0.778 CA 1.115 10 residues pruned to eliminate duplicates Z: 9 8.567 1.788 0.176 0.730 0.875 0.625 CB 1.338 9 residues pruned to eliminate duplicates Z: 10 8.574 1.739 0.292 0.684 0.889 0.889 CA 1.208 11 residues pruned to eliminate duplicates Z: 11 8.275 1.625 0.422 0.765 0.900 0.600 CA 0.995 10 residues pruned to eliminate duplicates Z: 8 6.539 1.605 0.822 0.615 0.714 0.286 CA 1.061 8 residues pruned to eliminate duplicates Z: 10 6.460 1.886 0.446 0.444 0.889 0.444 CB 0.941 7 residues pruned to eliminate duplicates Z: 8 16.061 2.105 0.811 0.763 0.857 0.714 CB 1.471 8 residues pruned to eliminate duplicates Z: 12 8.728 1.830 0.370 0.472 1.000 0.455 CB 1.079 12 residues pruned to eliminate duplicates Z: 10 10.347 1.899 0.675 0.692 0.667 0.444 CB 1.364 10 residues pruned to eliminate duplicates Z: 13 15.914 1.902 0.630 0.587 0.917 0.500 CB 1.487 13 residues pruned to eliminate duplicates Z: 10 11.424 2.020 0.674 0.667 0.667 0.444 CB 1.447 10 residues pruned to eliminate duplicates Z: 11 13.064 1.967 0.417 0.611 0.900 0.500 CB 1.481 11 residues pruned to eliminate duplicates Z: 10 13.516 2.021 0.459 0.739 0.889 0.333 CB 1.387 10 residues pruned to eliminate duplicates Z: 11 12.646 2.064 0.340 0.665 0.800 0.300 CB 1.552 11 residues pruned to eliminate duplicates Z: 6 9.944 1.677 0.722 0.684 1.000 0.600 CB 1.300 6 residues pruned to eliminate duplicates Z: 8 12.173 1.681 1.071 0.663 0.857 0.571 CB 1.326 8 residues pruned to eliminate duplicates Z: 7 12.694 1.847 0.705 0.812 1.000 0.667 CB 1.254 7 residues pruned to eliminate duplicates Z: 7 13.125 1.671 0.849 0.814 1.000 1.000 CA 1.320 6 residues pruned to eliminate duplicates Z: 7 12.687 1.849 0.621 0.856 1.000 0.667 CB 1.275 Z: 7 12.146 1.824 0.534 0.864 1.000 0.333 CB 1.299 7 residues pruned to eliminate duplicates Z: 14 18.318 2.006 0.630 0.537 0.923 0.462 N 1.624 14 residues pruned to eliminate duplicates Z: 11 21.475 2.283 0.741 0.595 1.000 0.800 CB 1.559 11 residues pruned to eliminate duplicates Z: 12 16.357 2.151 0.807 0.492 0.818 0.364 CB 1.564 12 residues pruned to eliminate duplicates Z: 11 18.495 2.252 0.650 0.555 1.000 0.500 CB 1.492 11 residues pruned to eliminate duplicates Z: 20 26.038 2.200 0.636 0.707 0.895 0.684 CB 1.538 20 residues pruned to eliminate duplicates Z: 19 25.173 2.195 0.552 0.671 0.889 0.611 CB 1.673 19 residues pruned to eliminate duplicates Z: 21 28.509 2.131 0.597 0.701 0.900 0.650 CB 1.733 21 residues pruned to eliminate duplicates Z: 22 23.412 2.053 0.561 0.663 0.857 0.476 CB 1.599 22 residues pruned to eliminate duplicates Z: 30 18.862 1.933 0.511 0.584 0.862 0.483 CB 1.284 37 residues pruned to eliminate duplicates Z: 17 36.664 2.353 0.704 0.811 1.000 0.688 CB 1.744 17 residues pruned to eliminate duplicates Z: 25 26.180 2.014 0.693 0.657 0.917 0.583 CB 1.478 25 residues pruned to eliminate duplicates Z: 23 24.279 2.077 0.633 0.668 0.818 0.455 CB 1.597 23 residues pruned to eliminate duplicates Z: 18 33.907 2.193 0.892 0.833 0.941 0.765 CB 1.580 18 residues pruned to eliminate duplicates Z: 18 32.253 2.311 0.598 0.795 0.941 0.765 CB 1.737 19 residues pruned to eliminate duplicates Z: 20 33.782 2.182 0.668 0.774 1.000 0.737 CB 1.671 20 residues pruned to eliminate duplicates Z: 21 30.843 2.092 0.691 0.698 0.950 0.600 CB 1.712 21 residues pruned to eliminate duplicates Z: 8 7.439 2.034 0.306 0.513 0.714 0.429 CB 1.463 8 residues pruned to eliminate duplicates Z: 8 4.942 1.967 0.336 0.466 0.714 0.429 CB 1.030 8 residues pruned to eliminate duplicates Z: 15 12.523 1.880 0.772 0.703 0.929 0.643 CB 0.899 14 residues pruned to eliminate duplicates Z: 13 18.946 1.964 0.707 0.768 1.000 0.750 CB 1.286 15 residues pruned to eliminate duplicates Z: 14 19.032 1.876 0.729 0.816 0.923 0.538 CB 1.339 13 residues pruned to eliminate duplicates Z: 10 14.757 1.831 0.476 0.869 1.000 0.889 CB 1.329 10 residues pruned to eliminate duplicates Z: 12 19.904 2.025 0.676 0.777 0.909 0.545 CA 1.523 12 residues pruned to eliminate duplicates Z: 11 15.073 2.029 0.850 0.776 0.900 0.700 CB 1.106 11 residues pruned to eliminate duplicates Z: 8 7.368 1.829 0.754 0.368 0.857 0.286 CB 1.167 8 residues pruned to eliminate duplicates Z: 7 9.457 2.116 0.707 0.470 0.833 0.500 N 1.322 7 residues pruned to eliminate duplicates Z: 15 19.903 1.960 0.790 0.755 0.857 0.571 CB 1.409 15 residues pruned to eliminate duplicates Z: 8 8.054 2.135 1.033 0.451 0.571 0.286 N 1.290 8 residues pruned to eliminate duplicates Z: 6 3.642 1.581 0.279 0.564 0.800 0.200 CB 0.947 6 residues pruned to eliminate duplicates Z: 10 6.690 1.586 0.662 0.686 0.778 0.333 CB 0.917 10 residues pruned to eliminate duplicates Z: 21 11.893 1.817 0.557 0.477 0.700 0.350 N 1.374 23 residues pruned to eliminate duplicates Z: 10 8.033 1.650 0.618 0.726 0.889 0.778 CB 0.920 8 residues pruned to eliminate duplicates Z: 10 7.935 1.666 0.501 0.753 0.889 0.667 CB 0.950 10 residues pruned to eliminate duplicates Z: 11 9.433 1.695 0.378 0.775 0.900 0.700 CB 1.113 11 residues pruned to eliminate duplicates Z: 11 10.764 1.541 0.324 0.760 1.000 0.500 N 1.324 11 residues pruned to eliminate duplicates Z: 7 4.328 1.767 0.516 0.294 0.667 0.333 CA 1.246 7 residues pruned to eliminate duplicates Z: 7 5.788 1.898 0.450 0.487 0.833 0.333 CA 1.044 7 residues pruned to eliminate duplicates Z: 17 11.917 1.777 0.734 0.433 0.875 0.375 CA 1.184 16 residues pruned to eliminate duplicates Z: 9 7.801 1.836 0.796 0.621 0.875 0.375 CA 0.853 9 residues pruned to eliminate duplicates Z: 13 10.598 1.881 0.715 0.472 0.833 0.500 N 1.171 13 residues pruned to eliminate duplicates Z: 10 5.595 1.663 0.860 0.251 0.889 0.333 N 0.903 10 residues pruned to eliminate duplicates Z: 14 9.317 1.800 0.792 0.376 0.769 0.385 CA 1.188 14 residues pruned to eliminate duplicates Z: 10 3.107 1.502 0.239 0.249 0.667 0.000 N 1.115 10 residues pruned to eliminate duplicates Z: 11 3.827 1.397 0.319 0.373 0.700 0.300 CB 1.074 11 residues pruned to eliminate duplicates Z: 9 2.880 1.665 0.288 0.392 0.500 0.375 N 1.065 9 residues pruned to eliminate duplicates Z: 8 3.835 1.697 0.772 0.328 0.571 0.286 N 1.020 8 residues pruned to eliminate duplicates Z: 10 5.438 1.806 0.552 0.322 0.667 0.333 CB 1.180 10 residues pruned to eliminate duplicates Z: 9 4.964 2.000 -0.043 0.315 0.750 0.375 N 1.501 9 residues pruned to eliminate duplicates Z: 11 8.069 1.723 0.267 0.439 0.900 0.400 CB 1.383 11 residues pruned to eliminate duplicates Z: 11 8.322 1.795 0.303 0.382 0.900 0.300 N 1.418 11 residues pruned to eliminate duplicates Z: 9 7.029 1.934 0.185 0.447 0.750 0.375 N 1.527 9 residues pruned to eliminate duplicates Z: 10 6.728 1.926 0.183 0.385 0.778 0.333 N 1.431 10 residues pruned to eliminate duplicates Z: 9 5.326 1.938 -0.017 0.392 0.750 0.375 N 1.478 9 residues pruned to eliminate duplicates Z: 9 8.851 1.972 0.326 0.485 0.750 0.375 CB 1.619 9 residues pruned to eliminate duplicates Z: 10 6.388 1.666 0.636 0.427 0.889 0.444 CA 0.948 Z: 8 4.965 1.626 0.358 0.471 0.857 0.286 CA 1.021 8 residues pruned to eliminate duplicates Z: 7 4.906 1.758 0.553 0.477 0.667 0.333 CA 1.127 7 residues pruned to eliminate duplicates Z: 13 6.629 1.425 0.808 0.482 0.833 0.250 N 0.908 10 residues pruned to eliminate duplicates Z: 6 4.441 1.692 0.128 0.778 1.000 0.600 CA 0.814 6 residues pruned to eliminate duplicates Z: 7 5.898 1.684 0.128 0.743 1.000 0.500 CA 1.021 6 residues pruned to eliminate duplicates Z: 7 8.214 1.647 0.451 0.775 1.000 0.500 CA 1.101 7 residues pruned to eliminate duplicates Z: 6 10.645 1.694 1.014 0.795 1.000 0.200 CB 1.078 7 residues pruned to eliminate duplicates Z: 24 32.310 2.215 0.761 0.810 0.826 0.565 CB 1.597 42 residues pruned to eliminate duplicates Z: 22 36.332 2.273 0.677 0.780 0.952 0.667 CB 1.706 23 residues pruned to eliminate duplicates Z: 20 37.435 2.347 0.578 0.890 0.947 0.684 CB 1.760 20 residues pruned to eliminate duplicates Z: 23 36.971 2.291 0.567 0.781 0.955 0.636 CB 1.795 23 residues pruned to eliminate duplicates Z: 22 29.905 2.180 0.494 0.865 0.952 0.619 CB 1.541 22 residues pruned to eliminate duplicates Z: 26 30.566 2.135 0.552 0.731 0.920 0.560 CB 1.630 26 residues pruned to eliminate duplicates Z: 24 29.411 2.192 0.533 0.700 0.913 0.522 CB 1.666 24 residues pruned to eliminate duplicates Z: 22 26.814 2.281 0.471 0.808 0.810 0.571 CB 1.647 22 residues pruned to eliminate duplicates Z: 23 29.409 2.236 0.462 0.752 0.864 0.545 CB 1.774 23 residues pruned to eliminate duplicates Z: 22 31.469 2.277 0.503 0.789 0.905 0.476 CB 1.720 22 residues pruned to eliminate duplicates Z: 25 26.883 2.160 0.614 0.692 0.792 0.542 CB 1.668 25 residues pruned to eliminate duplicates Z: 18 14.500 2.137 0.298 0.503 0.765 0.412 N 1.653 18 residues pruned to eliminate duplicates Z: 12 16.721 2.262 0.295 0.872 0.818 0.545 CB 1.534 12 residues pruned to eliminate duplicates Z: 23 20.989 2.080 0.710 0.526 0.818 0.364 CB 1.498 23 residues pruned to eliminate duplicates Z: 19 16.999 2.193 0.353 0.677 0.778 0.500 CB 1.475 19 residues pruned to eliminate duplicates Z: 23 19.370 2.142 0.370 0.660 0.818 0.500 CB 1.483 23 residues pruned to eliminate duplicates Z: 23 19.435 2.090 0.475 0.578 0.864 0.500 CB 1.443 23 residues pruned to eliminate duplicates Z: 7 13.743 2.238 0.591 0.738 0.833 0.167 CB 1.527 7 residues pruned to eliminate duplicates Z: 6 12.647 1.831 0.994 0.824 1.000 0.600 CB 1.170 6 residues pruned to eliminate duplicates Z: 22 30.447 2.151 0.580 0.889 0.952 0.667 CB 1.477 21 residues pruned to eliminate duplicates Z: 6 3.506 2.015 0.031 0.387 0.600 0.400 CA 1.418 6 residues pruned to eliminate duplicates Z: 22 9.803 1.818 0.353 0.367 0.714 0.571 CB 1.405 21 residues pruned to eliminate duplicates Z: 7 3.997 1.543 0.062 0.799 0.833 0.500 CB 0.919 7 residues pruned to eliminate duplicates Z: 16 8.370 1.850 0.377 0.259 0.800 0.400 CB 1.398 16 residues pruned to eliminate duplicates Z: 11 5.660 1.973 0.147 0.249 0.700 0.300 CB 1.508 11 residues pruned to eliminate duplicates Z: 22 13.645 1.832 0.430 0.527 0.810 0.333 N 1.367 22 residues pruned to eliminate duplicates Z: 19 13.648 1.885 0.430 0.430 0.889 0.444 CB 1.444 19 residues pruned to eliminate duplicates Z: 22 15.515 1.828 0.463 0.518 0.857 0.476 N 1.451 22 residues pruned to eliminate duplicates Z: 14 13.833 1.890 0.303 0.687 0.923 0.462 CA 1.422 14 residues pruned to eliminate duplicates Z: 24 11.237 1.801 0.327 0.429 0.739 0.391 CB 1.428 24 residues pruned to eliminate duplicates Z: 17 7.496 1.892 0.509 0.257 0.625 0.312 CB 1.388 17 residues pruned to eliminate duplicates Z: 9 8.356 1.874 0.853 0.355 0.750 0.375 CB 1.327 11 residues pruned to eliminate duplicates Z: 14 16.101 1.961 0.477 0.596 0.923 0.615 CA 1.524 14 residues pruned to eliminate duplicates Z: 8 6.694 1.828 0.494 0.350 0.714 0.286 N 1.525 8 residues pruned to eliminate duplicates Z: 11 6.035 1.787 0.038 0.550 0.800 0.500 CB 1.224 11 residues pruned to eliminate duplicates Z: 8 5.267 1.859 -0.194 0.534 0.857 0.286 O 1.500 Z: 11 5.288 2.006 -0.112 0.482 0.800 0.300 CB 1.194 14 residues pruned to eliminate duplicates Z: 10 4.887 1.347 0.320 0.598 0.778 0.667 N 1.072 Z: 7 4.571 1.811 0.112 0.574 0.833 0.333 N 1.035 7 residues pruned to eliminate duplicates Z: 13 5.173 1.755 0.458 0.297 0.667 0.417 CB 1.098 13 residues pruned to eliminate duplicates Z: 11 8.330 2.113 0.449 0.749 0.700 0.600 CB 0.985 13 residues pruned to eliminate duplicates Z: 11 9.216 2.197 0.178 0.735 0.800 0.500 CB 1.139 10 residues pruned to eliminate duplicates Z: 13 12.776 2.005 0.412 0.813 0.917 0.583 CB 1.082 15 residues pruned to eliminate duplicates Z: 13 11.293 2.025 0.366 0.776 1.000 0.500 CB 0.924 13 residues pruned to eliminate duplicates Z: 14 12.714 2.032 0.570 0.614 0.923 0.385 CB 1.075 14 residues pruned to eliminate duplicates Z: 12 13.219 1.996 0.435 0.824 1.000 0.545 CB 1.050 13 residues pruned to eliminate duplicates Z: 8 9.511 2.068 0.518 0.702 1.000 0.714 CB 0.952 8 residues pruned to eliminate duplicates Z: 11 11.794 2.232 0.195 0.814 0.900 0.700 CB 1.183 11 residues pruned to eliminate duplicates 223 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 7 D: 19 E: 6 F: 10 G: 13 H: 11 I: 12 J: 7 K: 19 L: 15 M: 17 N: 11 O: 24 P: 28 Q: 12 CC for partial structure against native data = 16.02 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 25 used as input for final density modification = 0.300, Contrast = 0.457, Connect. = 0.639 for dens.mod. cycle 1 = 0.303, Contrast = 0.531, Connect. = 0.672 for dens.mod. cycle 2 = 0.305, Contrast = 0.585, Connect. = 0.708 for dens.mod. cycle 3 = 0.304, Contrast = 0.580, Connect. = 0.714 for dens.mod. cycle 4 = 0.304, Contrast = 0.579, Connect. = 0.719 for dens.mod. cycle 5 = 0.304, Contrast = 0.576, Connect. = 0.722 for dens.mod. cycle 6 = 0.304, Contrast = 0.575, Connect. = 0.725 for dens.mod. cycle 7 = 0.304, Contrast = 0.573, Connect. = 0.727 for dens.mod. cycle 8 = 0.304, Contrast = 0.573, Connect. = 0.729 for dens.mod. cycle 9 TimeTaking 319.55