++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 21:54:04 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: ./2p4g-2.5-parrot-noncs/2p4g-2.5-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2p4g-2.5-parrot-noncs/2p4g-2.5-parrot-noncs.ins Phases from ./2p4g-2.5-parrot-noncs/2p4g-2.5-parrot-noncs.phi Native data from ./2p4g-2.5-parrot-noncs/2p4g-2.5-parrot-noncs.hkl Listing output to ./2p4g-2.5-parrot-noncs/2p4g-2.5-parrot-noncs.lst Phases output to ./2p4g-2.5-parrot-noncs/2p4g-2.5-parrot-noncs.phs Poly-Ala trace output to ./2p4g-2.5-parrot-noncs/2p4g-2.5-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 64 Allowed origin shift code: 8 15131 Reflections read from file ./2p4g-2.5-parrot-noncs/2p4g-2.5-parrot-noncs.phi 15131 Reflections read from file ./2p4g-2.5-parrot-noncs/2p4g-2.5-parrot-noncs.hkl 15131 Unique data, highest resolution = 2.500 Angstroms Anisotropic scaling: intensities multiplied by 0.000171h^2 +0.000171k^2 -0.000877l^2 +0.000000kl +0.000000hl +0.000171hk 28 Reflections with d > 2.700 and 0 in range 2.700 > d > 2.500 added Density sharpening factor set to 0.00 Fourier grid = 256 x 256 x 23 0.000 <= z <= 0.333 92 Point spherical net set up with radius 2.42A 24 Extra Fourier layers will be generated <|E^2-1|> = 0.489 ** -f missing ?? ** = 0.211, Contrast = 0.094, Connect. = 0.614 for dens.mod. cycle 1 = 0.220, Contrast = 0.236, Connect. = 0.641 for dens.mod. cycle 2 = 0.233, Contrast = 0.426, Connect. = 0.723 for dens.mod. cycle 3 = 0.246, Contrast = 0.550, Connect. = 0.756 for dens.mod. cycle 4 = 0.263, Contrast = 0.636, Connect. = 0.773 for dens.mod. cycle 5 = 0.271, Contrast = 0.687, Connect. = 0.781 for dens.mod. cycle 6 = 0.284, Contrast = 0.731, Connect. = 0.789 for dens.mod. cycle 7 = 0.296, Contrast = 0.767, Connect. = 0.796 for dens.mod. cycle 8 = 0.300, Contrast = 0.787, Connect. = 0.800 for dens.mod. cycle 9 = 0.300, Contrast = 0.806, Connect. = 0.804 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1002 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 211 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 4.887 1.777 0.390 0.553 0.875 0.625 CB 0.759 B: 11 4.849 1.552 0.075 0.511 0.800 0.500 CB 1.136 C: 8 5.926 1.672 0.327 0.824 1.000 0.857 CB 0.763 D: 11 4.527 1.670 0.371 0.228 0.800 0.200 CB 1.074 E: 11 7.358 1.935 0.427 0.326 0.700 0.300 CB 1.457 F: 11 10.416 1.810 0.453 0.612 0.900 0.900 CB 1.251 G: 7 4.588 1.533 0.653 0.255 0.833 0.500 N 1.174 H: 9 4.433 1.599 0.324 0.584 0.625 0.500 CB 1.093 I: 10 6.105 1.752 0.014 0.477 0.889 0.667 O 1.318 10 residues pruned to eliminate duplicates J: 7 7.163 1.936 0.249 0.413 0.833 0.500 N 1.589 8 residues pruned to eliminate duplicates K: 6 3.283 1.704 0.765 0.733 1.000 0.600 CB 0.396 L: 12 3.515 1.522 -0.050 0.364 0.818 0.364 CB 1.036 M: 6 3.748 1.648 0.324 0.480 0.800 0.800 N 0.980 N: 6 5.732 1.739 0.415 0.594 0.800 0.400 CB 1.191 O: 12 5.909 1.899 0.237 0.356 0.636 0.545 CB 1.392 12 residues pruned to eliminate duplicates P: 8 2.410 1.628 0.385 0.392 0.429 0.429 CB 1.056 Q: 7 10.123 1.717 0.415 0.757 1.000 0.333 CB 1.353 6 residues pruned to eliminate duplicates 7 1.995 1.448 0.626 0.228 0.500 0.167 O 0.950 ? 7 1.976 1.677 0.233 0.376 0.667 0.333 CB 0.668 ? R: 10 6.675 1.826 0.682 0.417 0.778 0.333 CB 1.016 S: 6 5.837 1.605 0.793 0.830 1.000 0.600 CB 0.682 T: 6 5.139 1.613 0.390 0.537 0.800 0.800 CB 1.236 U: 8 9.210 1.901 1.152 0.457 0.857 0.429 CB 1.037 V: 7 5.024 1.633 0.338 0.479 1.000 0.500 CB 0.959 W: 11 6.299 1.589 0.204 0.589 0.900 0.800 CB 1.063 X: 18 5.486 1.619 0.458 0.308 0.706 0.353 CB 0.989 Y: 7 7.398 1.757 0.830 0.755 0.833 0.833 CB 0.898 Z: 7 3.593 1.455 0.736 0.358 0.667 0.333 CB 1.015 7 residues pruned to eliminate duplicates Z: 9 8.008 1.685 0.425 0.658 0.875 0.375 CB 1.164 Z: 7 4.257 1.645 0.509 0.308 0.667 0.500 CB 1.299 Z: 7 4.007 1.413 0.843 0.434 0.667 0.667 N 1.009 Z: 7 5.974 1.458 0.619 0.591 0.833 0.667 CB 1.136 Z: 6 5.794 1.560 0.431 0.475 1.000 0.600 O 1.189 Z: 6 3.498 1.765 0.312 0.623 0.800 0.600 CB 0.752 Z: 7 2.465 1.263 0.522 0.393 0.667 0.500 N 0.879 5 residues pruned to eliminate duplicates Z: 6 2.217 1.350 -0.039 0.485 1.000 0.800 N 0.776 Z: 11 2.138 1.331 0.405 0.147 0.600 0.400 CB 0.932 Z: 6 2.635 1.307 0.735 0.653 0.800 0.800 CB 0.563 Z: 10 4.906 1.568 0.486 0.366 0.667 0.444 N 1.217 Z: 10 3.294 1.518 0.355 0.301 0.778 0.667 CB 0.857 6 residues pruned to eliminate duplicates Z: 7 2.772 1.129 0.773 0.801 0.833 0.500 CB 0.521 112 residues left after pruning, divided into chains as follows: A: 9 B: 11 C: 9 D: 10 E: 7 F: 6 G: 6 H: 11 I: 7 J: 8 K: 6 L: 6 M: 7 N: 9 CC for partial structure against native data = 15.07 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.704, Connect. = 0.771 for dens.mod. cycle 1 = 0.300, Contrast = 0.827, Connect. = 0.788 for dens.mod. cycle 2 = 0.300, Contrast = 0.953, Connect. = 0.806 for dens.mod. cycle 3 = 0.300, Contrast = 0.969, Connect. = 0.807 for dens.mod. cycle 4 = 0.300, Contrast = 0.975, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.971, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.967, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.961, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.956, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.950, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 924 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 196 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 20.428 2.104 0.969 0.490 1.000 0.333 N 1.659 B: 6 5.454 1.912 0.544 0.649 0.800 0.600 CB 0.899 C: 6 3.336 1.892 0.570 0.657 0.600 0.600 CB 0.724 6 residues pruned to eliminate duplicates D: 15 9.974 2.029 0.369 0.349 0.786 0.357 CB 1.439 E: 11 4.649 1.842 0.116 0.367 0.600 0.400 CB 1.375 F: 15 9.678 1.929 0.461 0.304 0.786 0.429 CB 1.452 11 residues pruned to eliminate duplicates G: 10 8.914 2.088 0.021 0.738 1.000 0.667 CB 1.126 H: 6 4.165 2.032 0.086 0.461 0.800 0.600 CB 1.098 I: 8 5.363 2.075 -0.028 0.428 0.714 0.714 CB 1.517 5 residues pruned to eliminate duplicates J: 8 11.588 1.961 0.317 0.772 1.000 1.000 CB 1.334 K: 8 15.188 2.119 0.482 0.786 1.000 0.714 CB 1.420 8 residues pruned to eliminate duplicates L: 8 8.696 1.893 0.420 0.708 1.000 0.714 CB 1.012 M: 9 12.192 1.932 0.435 0.677 1.000 0.625 CB 1.321 9 residues pruned to eliminate duplicates N: 7 5.475 1.898 0.202 0.448 0.833 0.667 CB 1.239 7 residues pruned to eliminate duplicates O: 6 5.571 2.111 0.151 0.702 1.000 0.800 CB 0.854 6 residues pruned to eliminate duplicates P: 6 6.085 1.944 0.289 0.669 0.800 0.400 CB 1.161 Q: 12 6.200 1.913 0.612 0.212 0.545 0.182 CB 1.561 9 residues pruned to eliminate duplicates R: 14 6.480 1.878 0.308 0.545 0.769 0.538 CB 0.910 13 residues pruned to eliminate duplicates S: 12 6.525 1.616 0.513 0.460 0.818 0.636 CB 1.025 6 1.663 1.729 1.003 0.770 1.000 0.600 CB 0.169 ? T: 10 7.414 1.610 0.825 0.588 0.778 0.444 CB 0.994 U: 10 7.325 1.861 0.545 0.346 0.667 0.556 N 1.505 8 residues pruned to eliminate duplicates V: 6 3.833 1.797 0.346 0.562 0.600 0.400 N 1.111 W: 6 4.755 1.485 0.958 0.294 0.800 0.600 N 1.151 X: 17 7.206 1.846 0.355 0.411 0.750 0.438 CB 1.054 Y: 7 5.837 1.882 0.337 0.511 0.833 0.500 CB 1.124 Z: 11 15.333 2.205 0.770 0.623 0.900 0.600 CB 1.229 17 residues pruned to eliminate duplicates Z: 10 8.300 2.117 0.036 0.554 1.000 0.778 CB 1.198 10 residues pruned to eliminate duplicates Z: 9 4.366 1.912 0.562 0.459 0.750 0.625 CB 0.718 9 residues pruned to eliminate duplicates Z: 12 8.939 1.983 0.380 0.410 0.909 0.636 CB 1.190 Z: 6 5.164 1.988 0.228 0.514 0.800 0.600 CB 1.165 Z: 6 4.658 1.629 0.102 0.754 0.800 0.600 O 1.156 Z: 8 4.691 1.262 0.754 0.505 0.857 0.429 N 0.930 Z: 10 6.012 1.883 0.299 0.347 0.778 0.111 CB 1.244 3 residues pruned to eliminate duplicates Z: 11 9.806 1.792 0.533 0.891 1.000 0.900 CB 0.811 Z: 7 6.647 1.752 0.426 0.767 0.833 0.500 O 1.029 Z: 10 6.466 1.788 0.509 0.355 0.778 0.444 CB 1.201 18 residues pruned to eliminate duplicates Z: 15 8.497 2.031 0.218 0.464 0.786 0.500 CB 1.212 7 residues pruned to eliminate duplicates Z: 7 7.228 2.208 -0.069 0.572 1.000 0.500 CB 1.339 8 residues pruned to eliminate duplicates Z: 7 9.787 1.724 0.502 0.782 1.000 1.000 CB 1.203 7 residues pruned to eliminate duplicates Z: 6 3.159 1.604 0.093 0.585 1.000 0.600 CB 0.742 5 residues pruned to eliminate duplicates Z: 6 2.560 1.862 0.299 0.585 0.800 0.800 CB 0.545 Z: 10 9.166 1.834 0.599 0.815 0.889 0.667 CB 0.891 10 residues pruned to eliminate duplicates Z: 14 10.428 2.121 0.264 0.516 0.923 0.692 CB 1.150 25 residues pruned to eliminate duplicates Z: 6 4.054 1.799 0.258 0.479 0.600 0.600 N 1.363 Z: 6 4.093 1.468 0.245 0.766 0.800 0.600 O 0.989 6 residues pruned to eliminate duplicates Z: 9 9.351 1.493 0.613 0.898 1.000 0.500 CB 0.982 7 residues pruned to eliminate duplicates Z: 8 10.056 1.949 0.559 0.646 0.857 0.571 CB 1.274 8 residues pruned to eliminate duplicates Z: 6 5.631 1.834 0.364 0.525 0.800 0.800 CB 1.227 6 residues pruned to eliminate duplicates Z: 11 8.648 1.426 0.578 0.855 0.900 0.800 O 0.996 10 residues pruned to eliminate duplicates Z: 6 4.297 1.526 0.314 0.364 0.800 0.400 C 1.387 Z: 7 13.515 1.753 0.840 0.770 1.000 0.667 CB 1.347 10 residues pruned to eliminate duplicates Z: 12 17.831 2.101 0.664 0.528 0.909 0.636 CB 1.645 14 residues pruned to eliminate duplicates Z: 6 6.066 1.819 -0.056 0.800 1.000 1.000 CB 1.215 Z: 9 10.228 1.914 0.613 0.640 0.875 0.375 CB 1.173 9 residues pruned to eliminate duplicates Z: 7 4.869 1.927 0.075 0.416 0.833 0.667 CB 1.256 7 residues pruned to eliminate duplicates Z: 8 3.010 1.658 0.399 0.363 0.714 0.429 CB 0.796 Z: 9 5.743 1.729 0.383 0.495 0.750 0.375 CB 1.137 Z: 7 6.897 1.850 0.090 0.557 1.000 0.500 O 1.321 7 residues pruned to eliminate duplicates Z: 9 8.359 1.561 0.773 0.791 0.875 0.625 CB 0.945 9 residues pruned to eliminate duplicates Z: 9 5.099 1.491 0.361 0.640 0.750 0.375 CB 1.040 Z: 6 2.687 1.532 0.628 0.300 0.600 0.600 O 1.004 Z: 14 7.286 1.620 0.509 0.429 0.923 0.615 CB 0.964 14 residues pruned to eliminate duplicates 7 1.954 1.346 0.196 0.335 0.833 0.500 CB 0.712 ? Z: 8 6.023 1.409 1.211 0.677 0.571 0.286 CB 1.087 Z: 13 12.308 1.926 0.680 0.479 0.917 0.750 CB 1.223 13 residues pruned to eliminate duplicates 6 1.994 1.623 0.815 0.358 1.000 0.600 CB 0.353 ? Z: 6 7.129 2.165 0.011 0.628 0.800 0.800 CB 1.614 6 residues pruned to eliminate duplicates 6 1.026 1.549 0.293 0.100 0.400 0.200 O 0.955 ? 7 1.563 1.217 0.466 0.334 0.500 0.333 CB 0.858 ? Using tripeptides from previous cycle as seeds Z: 21 12.673 2.005 0.445 0.446 0.850 0.400 CB 1.217 26 residues pruned to eliminate duplicates Z: 7 7.421 1.819 0.346 0.366 1.000 0.833 O 1.428 7 residues pruned to eliminate duplicates Z: 15 8.982 1.916 0.379 0.382 0.714 0.429 CB 1.442 15 residues pruned to eliminate duplicates Z: 11 12.753 2.042 0.542 0.448 0.900 0.600 CB 1.502 11 residues pruned to eliminate duplicates Z: 11 14.099 2.002 0.614 0.446 1.000 0.800 CB 1.459 11 residues pruned to eliminate duplicates Z: 12 8.314 2.078 0.283 0.369 0.727 0.364 CB 1.488 12 residues pruned to eliminate duplicates Z: 11 14.608 2.259 0.468 0.642 0.900 0.900 CB 1.355 10 residues pruned to eliminate duplicates Z: 6 4.463 1.949 0.535 0.304 0.600 0.400 CA 1.382 6 residues pruned to eliminate duplicates Z: 12 14.000 2.279 0.488 0.570 0.818 0.818 CB 1.422 12 residues pruned to eliminate duplicates Z: 10 18.775 2.374 0.511 0.729 1.000 1.000 CB 1.419 12 residues pruned to eliminate duplicates Z: 6 4.726 1.789 0.378 0.398 1.000 0.800 CB 0.955 6 residues pruned to eliminate duplicates Z: 9 16.655 2.297 0.434 0.674 1.000 1.000 CB 1.523 9 residues pruned to eliminate duplicates Z: 10 4.708 1.842 0.486 0.402 0.667 0.333 CB 0.954 10 residues pruned to eliminate duplicates Z: 7 4.390 1.924 0.190 0.353 0.667 0.333 N 1.376 Z: 6 2.922 1.562 0.294 0.333 0.800 0.400 CB 0.970 6 residues pruned to eliminate duplicates Z: 8 6.389 2.017 0.452 0.576 0.714 0.429 CB 1.073 8 residues pruned to eliminate duplicates Z: 6 9.737 2.089 0.764 0.660 0.800 0.600 CB 1.273 6 residues pruned to eliminate duplicates Z: 10 5.464 1.844 0.580 0.262 0.667 0.444 CB 1.231 10 residues pruned to eliminate duplicates Z: 8 4.876 1.908 0.433 0.251 0.857 0.714 CB 1.047 8 residues pruned to eliminate duplicates Z: 8 4.265 1.895 0.236 0.269 1.000 0.286 CB 0.895 8 residues pruned to eliminate duplicates Z: 10 5.209 1.828 0.279 0.301 0.778 0.222 CB 1.192 Z: 6 5.447 1.557 0.719 0.690 0.800 0.400 N 0.956 6 residues pruned to eliminate duplicates Z: 6 5.121 1.691 0.533 0.457 1.000 0.800 N 0.923 6 residues pruned to eliminate duplicates Z: 7 5.818 1.852 0.155 0.562 0.833 0.167 CB 1.255 Z: 6 3.939 1.652 0.099 0.259 1.000 0.600 O 1.279 6 residues pruned to eliminate duplicates Z: 6 4.811 1.792 0.575 0.370 0.600 0.400 CB 1.461 6 residues pruned to eliminate duplicates Z: 8 7.270 2.109 0.485 0.765 0.714 0.429 CB 0.970 8 residues pruned to eliminate duplicates Z: 7 4.637 1.949 0.599 0.740 1.000 0.833 CB 0.490 7 residues pruned to eliminate duplicates Z: 7 7.261 2.157 0.596 0.686 1.000 0.833 CB 0.726 7 residues pruned to eliminate duplicates Z: 7 8.381 2.022 0.324 0.861 1.000 0.667 CB 0.939 7 residues pruned to eliminate duplicates Z: 6 4.646 1.714 0.274 0.521 0.800 0.800 N 1.165 7 residues pruned to eliminate duplicates Z: 6 3.147 1.637 0.557 0.245 0.800 0.600 CB 0.926 5 residues pruned to eliminate duplicates Z: 6 5.299 1.517 0.374 0.451 1.000 0.800 O 1.195 Z: 6 6.822 1.785 0.493 0.443 1.000 0.800 N 1.213 6 residues pruned to eliminate duplicates Z: 10 12.402 1.905 0.596 0.862 1.000 0.667 CB 0.999 11 residues pruned to eliminate duplicates Z: 12 9.551 1.765 0.712 0.834 0.909 0.364 CB 0.786 12 residues pruned to eliminate duplicates Z: 13 8.320 1.674 0.745 0.651 0.833 0.500 CB 0.858 13 residues pruned to eliminate duplicates Z: 10 8.288 1.867 0.370 0.691 0.889 0.333 CB 1.020 10 residues pruned to eliminate duplicates Z: 11 8.012 1.744 0.350 0.730 1.000 0.500 CB 0.875 11 residues pruned to eliminate duplicates Z: 9 5.855 2.035 0.175 0.452 0.625 0.375 N 1.455 9 residues pruned to eliminate duplicates Z: 6 7.271 2.057 0.162 0.597 0.800 0.600 CB 1.550 6 residues pruned to eliminate duplicates Z: 9 3.921 1.933 -0.047 0.310 0.625 0.375 N 1.487 9 residues pruned to eliminate duplicates Z: 8 6.419 1.965 0.327 0.483 0.714 0.571 N 1.325 8 residues pruned to eliminate duplicates Z: 11 10.115 1.475 0.629 0.789 1.000 0.700 O 1.033 7 residues pruned to eliminate duplicates Z: 9 6.540 1.551 0.495 0.757 0.875 0.625 CB 0.907 9 residues pruned to eliminate duplicates Z: 6 4.896 1.710 0.455 0.653 0.800 0.400 CB 0.955 6 residues pruned to eliminate duplicates Z: 11 4.848 1.608 0.546 0.383 0.600 0.200 N 1.165 11 residues pruned to eliminate duplicates Z: 23 7.633 1.925 0.486 0.410 0.682 0.318 CB 0.917 23 residues pruned to eliminate duplicates Z: 6 11.075 1.816 0.722 0.812 1.000 0.200 CB 1.208 6 residues pruned to eliminate duplicates Z: 7 11.912 1.741 1.073 0.793 1.000 0.333 CB 1.042 6 residues pruned to eliminate duplicates Z: 7 7.486 1.719 0.950 0.777 0.833 0.333 CB 0.857 7 residues pruned to eliminate duplicates Z: 9 7.471 1.953 0.895 0.339 0.750 0.250 CB 1.134 Z: 10 4.501 1.991 0.204 0.271 0.667 0.222 N 1.217 15 residues pruned to eliminate duplicates Z: 7 8.063 1.826 1.282 0.663 0.833 0.500 CB 0.815 8 residues pruned to eliminate duplicates Z: 6 7.415 1.915 0.678 0.657 0.800 0.600 CB 1.115 7 residues pruned to eliminate duplicates Z: 6 3.800 1.925 0.232 0.495 0.600 0.400 CB 1.200 6 residues pruned to eliminate duplicates Z: 19 11.563 1.974 0.588 0.414 0.722 0.444 CB 1.317 19 residues pruned to eliminate duplicates 117 residues left after pruning, divided into chains as follows: A: 8 B: 8 C: 6 D: 17 E: 6 F: 6 G: 7 H: 10 I: 9 J: 11 K: 14 L: 7 M: 8 CC for partial structure against native data = 15.28 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.714, Connect. = 0.780 for dens.mod. cycle 1 = 0.300, Contrast = 0.820, Connect. = 0.792 for dens.mod. cycle 2 = 0.300, Contrast = 0.935, Connect. = 0.808 for dens.mod. cycle 3 = 0.300, Contrast = 0.944, Connect. = 0.809 for dens.mod. cycle 4 = 0.300, Contrast = 0.947, Connect. = 0.810 for dens.mod. cycle 5 = 0.300, Contrast = 0.944, Connect. = 0.811 for dens.mod. cycle 6 = 0.300, Contrast = 0.938, Connect. = 0.812 for dens.mod. cycle 7 = 0.300, Contrast = 0.933, Connect. = 0.813 for dens.mod. cycle 8 = 0.300, Contrast = 0.929, Connect. = 0.814 for dens.mod. cycle 9 = 0.300, Contrast = 0.924, Connect. = 0.815 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 920 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 195 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 7.229 1.888 0.587 0.531 0.750 0.375 CB 1.103 B: 7 8.938 1.929 0.628 0.724 0.833 0.333 CB 1.138 C: 6 10.466 2.282 0.152 0.653 1.000 0.800 CB 1.544 D: 7 11.861 2.113 0.707 0.723 0.833 0.333 CB 1.318 7 residues pruned to eliminate duplicates E: 6 13.796 2.000 0.408 0.847 1.000 0.600 O 1.626 6 residues pruned to eliminate duplicates F: 9 13.769 2.069 0.331 0.775 1.000 0.625 CB 1.387 G: 11 9.346 2.055 0.070 0.581 1.000 0.500 CB 1.243 6 residues pruned to eliminate duplicates H: 12 10.342 1.916 0.351 0.843 0.727 0.545 CB 1.234 I: 7 4.010 2.120 -0.211 0.482 0.833 0.833 CB 1.195 J: 7 8.867 1.988 0.310 0.555 0.833 0.500 CB 1.581 K: 7 7.407 1.945 0.231 0.476 0.833 0.667 CA 1.552 7 residues pruned to eliminate duplicates L: 13 10.955 1.821 0.318 0.757 0.917 0.583 CB 1.143 12 residues pruned to eliminate duplicates M: 7 7.914 1.945 0.281 0.530 1.000 0.500 CB 1.258 N: 12 11.675 1.939 0.311 0.760 0.818 0.364 CB 1.344 12 residues pruned to eliminate duplicates O: 6 4.891 2.082 -0.110 0.572 0.800 0.800 CB 1.377 P: 13 7.202 1.844 0.146 0.560 0.750 0.750 CB 1.238 Q: 14 9.179 1.932 0.449 0.469 0.692 0.462 CB 1.355 R: 6 8.074 2.087 0.177 0.489 1.000 1.000 CB 1.486 6 residues pruned to eliminate duplicates S: 7 7.327 1.765 0.877 0.710 0.833 0.667 N 0.895 T: 8 8.335 1.897 0.102 0.608 1.000 0.714 CB 1.361 U: 6 3.510 1.816 0.190 0.376 0.800 0.600 CB 1.036 V: 21 10.442 1.929 0.324 0.474 0.750 0.500 CB 1.251 22 residues pruned to eliminate duplicates W: 8 6.154 2.131 0.056 0.513 0.857 0.714 CB 1.191 8 residues pruned to eliminate duplicates X: 11 6.045 1.895 0.369 0.557 0.900 0.700 CB 0.775 11 residues pruned to eliminate duplicates Y: 6 6.042 1.839 1.019 0.821 0.800 0.400 CB 0.688 Z: 15 10.605 1.732 0.204 0.729 0.857 0.571 CB 1.290 15 residues pruned to eliminate duplicates Z: 10 3.253 1.721 0.297 0.218 0.556 0.222 CB 1.217 Z: 10 6.922 1.847 0.186 0.473 0.889 0.111 CB 1.218 Z: 9 2.233 1.772 0.646 0.248 0.375 0.250 N 0.965 9 residues pruned to eliminate duplicates Z: 7 10.626 1.963 0.371 0.610 1.000 0.500 CB 1.452 7 residues pruned to eliminate duplicates Z: 6 2.216 1.746 -0.073 0.694 0.800 0.600 CB 0.641 Z: 6 5.071 1.820 0.156 0.464 0.800 0.600 N 1.398 6 residues pruned to eliminate duplicates Z: 7 9.689 1.858 0.655 0.793 0.833 0.833 CB 1.194 Z: 7 13.813 2.090 0.331 0.736 1.000 0.667 O 1.639 8 residues pruned to eliminate duplicates Z: 7 2.222 1.943 -0.167 0.399 0.667 0.667 CB 0.935 4 residues pruned to eliminate duplicates Z: 11 5.958 1.588 0.534 0.305 0.800 0.400 CB 1.200 11 residues pruned to eliminate duplicates Z: 13 9.002 2.101 0.207 0.438 0.750 0.417 CB 1.457 15 residues pruned to eliminate duplicates Z: 6 6.556 1.799 0.253 0.493 1.000 0.600 N 1.309 5 residues pruned to eliminate duplicates Z: 7 8.377 2.034 0.438 0.459 0.833 0.500 CB 1.464 7 residues pruned to eliminate duplicates Z: 10 11.715 1.989 0.150 0.885 1.000 0.889 CB 1.233 10 residues pruned to eliminate duplicates Z: 9 9.963 2.167 0.071 0.568 1.000 0.750 CB 1.421 11 residues pruned to eliminate duplicates Z: 12 9.432 1.793 0.665 0.790 0.909 0.636 CB 0.812 7 residues pruned to eliminate duplicates Z: 6 3.944 1.844 0.064 0.383 1.000 0.600 CB 1.017 Z: 11 16.298 1.982 0.543 0.887 0.900 0.800 CB 1.350 13 residues pruned to eliminate duplicates Z: 20 14.194 2.014 0.366 0.572 0.842 0.474 CB 1.311 10 residues pruned to eliminate duplicates Z: 7 8.781 2.073 0.233 0.710 1.000 0.667 CB 1.158 7 residues pruned to eliminate duplicates 6 0.493 1.136 0.308 0.318 0.600 0.400 CB 0.302 ? Z: 11 8.232 1.953 0.396 0.441 0.900 0.500 CB 1.127 10 residues pruned to eliminate duplicates Z: 8 8.039 1.863 0.141 0.820 1.000 0.714 CB 1.083 8 residues pruned to eliminate duplicates Z: 6 3.892 1.877 0.057 0.337 1.000 0.400 CB 1.048 6 residues pruned to eliminate duplicates Z: 7 6.744 1.821 0.342 0.751 0.833 0.833 CB 1.081 7 residues pruned to eliminate duplicates Z: 10 3.303 1.687 0.336 0.488 0.778 0.444 CB 0.636 Z: 6 6.236 1.815 0.374 0.462 1.000 0.600 CB 1.163 Z: 8 10.693 2.174 0.559 0.380 1.000 0.429 CB 1.355 7 residues pruned to eliminate duplicates Z: 23 8.197 1.840 0.165 0.406 0.864 0.455 CB 1.042 11 residues pruned to eliminate duplicates Z: 12 14.886 1.832 0.581 0.764 1.000 0.818 CB 1.226 12 residues pruned to eliminate duplicates Z: 13 6.055 1.925 0.430 0.247 0.750 0.417 CB 1.134 Z: 7 4.048 1.785 0.313 0.631 0.667 0.667 CB 0.935 Z: 9 4.765 1.747 0.304 0.399 0.625 0.375 CB 1.317 9 residues pruned to eliminate duplicates Z: 29 12.563 1.997 0.429 0.427 0.857 0.500 CB 1.047 36 residues pruned to eliminate duplicates Z: 6 2.155 1.566 0.505 0.441 1.000 0.800 CB 0.435 Z: 6 7.777 2.106 0.801 0.528 0.800 0.600 CB 1.115 6 residues pruned to eliminate duplicates Z: 10 6.337 1.860 0.095 0.456 0.778 0.667 CB 1.395 9 residues pruned to eliminate duplicates Z: 16 14.336 1.832 0.418 0.589 0.933 0.667 CB 1.401 10 residues pruned to eliminate duplicates Z: 7 2.986 1.678 0.220 0.434 0.833 0.667 CB 0.765 Z: 21 12.484 1.916 0.387 0.464 0.950 0.550 CB 1.147 21 residues pruned to eliminate duplicates Z: 7 4.247 1.530 0.314 0.391 0.833 0.667 CB 1.162 Z: 8 5.197 1.786 0.203 0.631 1.000 0.714 CB 0.809 8 residues pruned to eliminate duplicates Z: 7 4.658 1.770 0.296 0.773 0.833 0.667 CB 0.781 7 1.727 1.546 0.532 0.356 0.667 0.333 CB 0.522 ? Z: 6 3.263 1.544 0.101 0.563 1.000 0.600 CB 0.807 5 residues pruned to eliminate duplicates Z: 7 2.432 1.728 0.461 0.238 0.833 0.500 CB 0.640 Z: 9 12.571 2.135 0.526 0.577 0.875 0.750 CB 1.448 9 residues pruned to eliminate duplicates Z: 13 6.666 1.906 0.301 0.456 0.750 0.500 CB 1.082 Z: 6 4.275 1.914 0.374 0.562 0.600 0.600 N 1.141 Z: 9 3.653 1.753 0.171 0.375 0.875 0.375 CB 0.822 9 residues pruned to eliminate duplicates Z: 12 5.813 1.732 0.217 0.520 0.909 0.273 CB 0.897 10 residues pruned to eliminate duplicates Z: 10 3.192 1.572 0.453 0.331 0.667 0.222 CB 0.841 Z: 8 2.456 1.615 0.300 0.469 0.714 0.714 CB 0.639 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 5.234 1.720 0.456 0.289 0.778 0.333 CB 1.135 10 residues pruned to eliminate duplicates Z: 9 11.078 2.043 0.411 0.596 0.875 0.625 CB 1.418 9 residues pruned to eliminate duplicates Z: 10 7.093 1.878 0.324 0.517 0.778 0.333 N 1.202 10 residues pruned to eliminate duplicates Z: 6 6.303 1.702 0.355 0.612 0.800 0.600 N 1.374 6 residues pruned to eliminate duplicates Z: 12 9.155 1.827 0.583 0.429 0.727 0.455 CB 1.413 12 residues pruned to eliminate duplicates Z: 8 11.755 2.095 0.375 0.717 0.857 0.714 CB 1.479 8 residues pruned to eliminate duplicates Z: 11 4.217 2.057 0.117 0.364 0.700 0.500 CB 0.960 11 residues pruned to eliminate duplicates Z: 9 4.567 2.058 0.018 0.275 0.875 0.625 CB 1.136 9 residues pruned to eliminate duplicates Z: 13 6.602 1.936 0.145 0.365 1.000 0.417 CB 0.994 13 residues pruned to eliminate duplicates Z: 12 7.474 2.076 0.425 0.273 0.818 0.545 CB 1.205 12 residues pruned to eliminate duplicates Z: 19 8.460 2.033 0.244 0.479 0.778 0.389 CB 1.035 19 residues pruned to eliminate duplicates Z: 10 7.236 2.102 0.470 0.328 0.778 0.556 CB 1.212 10 residues pruned to eliminate duplicates Z: 9 6.263 1.870 0.180 0.473 0.750 0.375 CB 1.376 9 residues pruned to eliminate duplicates Z: 8 6.231 1.864 0.350 0.547 0.714 0.429 CB 1.251 8 residues pruned to eliminate duplicates Z: 8 7.747 1.927 0.119 0.650 1.000 0.714 CB 1.181 8 residues pruned to eliminate duplicates Z: 6 7.401 1.992 0.219 0.375 1.000 0.800 CB 1.558 6 residues pruned to eliminate duplicates Z: 9 15.494 2.266 0.422 0.592 1.000 0.625 CB 1.557 9 residues pruned to eliminate duplicates Z: 9 12.581 2.282 0.398 0.577 0.875 0.625 CB 1.479 9 residues pruned to eliminate duplicates Z: 11 9.408 2.116 0.314 0.510 0.800 0.400 CB 1.324 11 residues pruned to eliminate duplicates Z: 12 12.648 2.099 0.366 0.636 0.909 0.636 CB 1.287 12 residues pruned to eliminate duplicates Z: 19 10.838 2.082 0.241 0.401 0.833 0.333 CB 1.317 19 residues pruned to eliminate duplicates Z: 18 12.272 2.101 0.322 0.487 0.882 0.588 CB 1.231 20 residues pruned to eliminate duplicates Z: 6 5.664 1.729 0.395 0.357 1.000 0.200 N 1.225 6 residues pruned to eliminate duplicates Z: 7 8.953 2.159 0.323 0.714 0.833 0.333 CB 1.265 7 residues pruned to eliminate duplicates Z: 9 8.610 1.813 0.613 0.420 0.875 0.500 N 1.293 24 residues pruned to eliminate duplicates Z: 10 15.047 2.187 0.494 0.846 0.889 0.667 CB 1.284 11 residues pruned to eliminate duplicates Z: 12 16.012 1.963 0.335 0.870 1.000 0.727 CB 1.345 11 residues pruned to eliminate duplicates Z: 10 15.101 2.171 0.249 0.808 1.000 0.667 CB 1.419 10 residues pruned to eliminate duplicates Z: 11 11.882 2.015 0.350 0.726 0.900 0.500 CB 1.252 11 residues pruned to eliminate duplicates Z: 17 12.427 1.996 0.439 0.541 0.812 0.438 CB 1.279 10 residues pruned to eliminate duplicates Z: 18 14.632 1.920 0.409 0.540 1.000 0.529 CB 1.261 25 residues pruned to eliminate duplicates Z: 11 12.009 2.021 0.183 0.865 1.000 0.600 CB 1.164 11 residues pruned to eliminate duplicates Z: 6 10.157 2.059 0.474 0.762 1.000 0.400 CB 1.186 6 residues pruned to eliminate duplicates Z: 10 5.548 2.001 0.445 0.376 0.667 0.667 CB 1.095 12 residues pruned to eliminate duplicates Z: 10 8.812 1.693 0.621 0.716 0.889 0.667 CB 0.990 10 residues pruned to eliminate duplicates Z: 8 16.872 1.975 1.109 0.572 1.000 0.571 CB 1.428 8 residues pruned to eliminate duplicates Z: 10 6.034 1.789 0.298 0.407 0.889 0.556 CB 1.074 10 residues pruned to eliminate duplicates Z: 11 10.543 1.809 0.583 0.502 0.900 0.300 CB 1.291 11 residues pruned to eliminate duplicates Z: 9 10.726 2.000 0.686 0.605 0.750 0.500 CB 1.357 9 residues pruned to eliminate duplicates Z: 11 9.244 1.783 0.640 0.701 0.900 0.700 CB 0.925 11 residues pruned to eliminate duplicates Z: 14 6.735 1.542 0.623 0.549 0.846 0.385 CB 0.841 14 residues pruned to eliminate duplicates Z: 9 5.819 1.635 0.764 0.580 0.750 0.250 CB 0.881 9 residues pruned to eliminate duplicates Z: 10 10.363 1.797 0.632 0.732 0.778 0.333 CB 1.229 10 residues pruned to eliminate duplicates Z: 20 9.296 1.881 0.504 0.288 0.684 0.421 CB 1.398 24 residues pruned to eliminate duplicates Z: 8 4.637 1.492 0.584 0.556 0.857 0.714 N 0.820 8 residues pruned to eliminate duplicates Z: 13 9.206 2.159 0.373 0.417 0.750 0.500 CB 1.303 13 residues pruned to eliminate duplicates Z: 22 9.675 2.017 0.222 0.410 0.762 0.476 CB 1.235 22 residues pruned to eliminate duplicates Z: 20 9.636 2.050 0.237 0.494 0.737 0.421 CB 1.190 20 residues pruned to eliminate duplicates Z: 21 10.542 2.107 0.319 0.396 0.700 0.350 CB 1.353 21 residues pruned to eliminate duplicates Z: 21 10.644 2.093 0.358 0.367 0.700 0.400 CB 1.380 21 residues pruned to eliminate duplicates Z: 17 8.376 2.085 0.045 0.452 0.812 0.562 CB 1.242 17 residues pruned to eliminate duplicates Z: 16 7.554 1.888 0.279 0.391 0.667 0.267 CB 1.359 16 residues pruned to eliminate duplicates Z: 19 6.380 1.784 0.397 0.276 0.667 0.333 CB 1.165 19 residues pruned to eliminate duplicates Z: 7 6.477 1.899 0.626 0.641 0.833 0.500 CB 0.901 7 residues pruned to eliminate duplicates Z: 6 6.515 1.896 0.385 0.553 1.000 0.400 CB 1.054 6 residues pruned to eliminate duplicates Z: 7 7.247 1.681 0.499 0.507 0.833 0.500 O 1.398 7 residues pruned to eliminate duplicates Z: 8 11.883 2.194 0.486 0.623 0.857 0.286 CB 1.431 8 residues pruned to eliminate duplicates Z: 9 10.139 2.037 0.626 0.610 0.875 0.250 CB 1.114 9 residues pruned to eliminate duplicates Z: 9 12.005 2.147 0.522 0.554 0.750 0.250 CB 1.643 9 residues pruned to eliminate duplicates Z: 10 6.284 2.029 0.504 0.560 0.667 0.222 CB 0.972 10 residues pruned to eliminate duplicates Z: 22 11.776 2.123 0.504 0.447 0.762 0.429 CB 1.115 23 residues pruned to eliminate duplicates Z: 7 11.196 2.118 0.740 0.602 0.833 0.500 CB 1.350 7 residues pruned to eliminate duplicates 121 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 7 D: 12 E: 6 F: 6 G: 19 H: 14 I: 18 J: 8 K: 15 CC for partial structure against native data = 16.75 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.734, Connect. = 0.784 for dens.mod. cycle 1 = 0.300, Contrast = 0.826, Connect. = 0.794 for dens.mod. cycle 2 = 0.300, Contrast = 0.940, Connect. = 0.808 for dens.mod. cycle 3 = 0.300, Contrast = 0.947, Connect. = 0.809 for dens.mod. cycle 4 = 0.300, Contrast = 0.949, Connect. = 0.810 for dens.mod. cycle 5 = 0.300, Contrast = 0.944, Connect. = 0.812 for dens.mod. cycle 6 = 0.300, Contrast = 0.941, Connect. = 0.813 for dens.mod. cycle 7 = 0.300, Contrast = 0.937, Connect. = 0.814 for dens.mod. cycle 8 = 0.300, Contrast = 0.933, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.930, Connect. = 0.816 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 937 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 198 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 14.693 2.121 0.464 0.533 0.833 0.444 CB 1.295 B: 10 6.177 1.669 0.261 0.519 1.000 0.556 CB 0.961 C: 12 7.070 1.906 0.406 0.378 0.818 0.636 CB 1.107 D: 6 8.439 2.015 0.419 0.766 0.800 0.400 CB 1.303 E: 9 10.156 2.126 0.139 0.623 0.875 0.625 CB 1.510 F: 11 8.534 1.905 0.445 0.431 0.900 0.400 CB 1.170 G: 8 9.723 1.689 0.498 0.649 1.000 0.571 N 1.264 10 residues pruned to eliminate duplicates H: 6 8.496 1.753 0.417 0.790 1.000 0.600 CB 1.185 4 residues pruned to eliminate duplicates I: 6 6.632 1.933 0.104 0.603 0.800 0.600 CB 1.576 6 residues pruned to eliminate duplicates J: 12 9.291 2.058 0.462 0.471 0.818 0.636 CB 1.172 K: 7 5.051 1.804 0.004 0.817 0.833 0.833 CB 1.037 7 residues pruned to eliminate duplicates L: 18 8.387 1.899 0.253 0.560 0.882 0.529 CB 0.914 22 residues pruned to eliminate duplicates M: 12 14.140 2.006 0.412 0.827 0.818 0.727 CB 1.386 N: 7 9.563 1.862 0.697 0.520 0.833 0.667 CB 1.454 O: 6 7.847 1.841 0.445 0.654 1.000 0.800 CB 1.143 P: 10 10.490 2.012 -0.006 0.736 0.889 0.778 N 1.591 10 residues pruned to eliminate duplicates Q: 21 8.621 2.001 0.126 0.517 0.900 0.600 CB 0.935 12 residues pruned to eliminate duplicates R: 7 5.963 1.779 0.180 0.753 0.833 0.667 CB 1.111 S: 8 9.475 2.209 0.206 0.698 0.857 0.857 CB 1.309 8 residues pruned to eliminate duplicates T: 13 5.918 1.771 0.089 0.481 0.750 0.583 CB 1.204 U: 22 8.598 1.991 0.330 0.389 0.857 0.619 CB 0.930 23 residues pruned to eliminate duplicates V: 8 10.440 1.762 0.178 0.822 1.000 0.571 CB 1.438 14 residues pruned to eliminate duplicates W: 11 4.980 1.903 0.139 0.327 0.600 0.400 CB 1.465 X: 7 5.554 1.818 0.169 0.355 1.000 0.833 CB 1.248 Y: 8 4.128 1.799 0.380 0.549 0.714 0.429 CB 0.839 8 residues pruned to eliminate duplicates Z: 10 5.732 1.985 0.213 0.405 0.889 0.667 CB 0.986 10 residues pruned to eliminate duplicates Z: 12 17.106 2.018 0.618 0.855 0.909 0.636 CB 1.283 12 residues pruned to eliminate duplicates Z: 18 11.696 2.080 0.324 0.339 0.824 0.471 CB 1.491 11 residues pruned to eliminate duplicates Z: 13 9.596 1.917 0.478 0.445 0.750 0.500 CB 1.380 13 residues pruned to eliminate duplicates Z: 6 5.721 2.131 0.423 0.294 0.800 0.400 N 1.328 6 residues pruned to eliminate duplicates Z: 11 15.052 2.138 0.133 0.914 1.000 0.800 CB 1.390 11 residues pruned to eliminate duplicates Z: 14 8.050 2.063 0.072 0.362 0.769 0.462 N 1.522 14 residues pruned to eliminate duplicates Z: 7 5.019 2.004 0.137 0.557 0.667 0.667 CB 1.276 Z: 11 10.874 1.912 0.424 0.652 0.900 0.700 CB 1.218 11 residues pruned to eliminate duplicates Z: 6 5.310 1.943 -0.107 0.718 1.000 0.800 CB 1.124 6 residues pruned to eliminate duplicates Z: 11 13.229 2.061 0.209 0.842 0.900 0.600 CB 1.389 11 residues pruned to eliminate duplicates Z: 14 9.603 2.081 0.139 0.379 0.846 0.615 N 1.511 14 residues pruned to eliminate duplicates Z: 7 3.990 2.027 -0.056 0.478 0.667 0.667 CB 1.306 7 residues pruned to eliminate duplicates Z: 6 4.452 1.656 0.450 0.679 1.000 0.600 CB 0.703 Z: 8 4.660 1.799 0.143 0.657 0.857 0.429 CB 0.864 Z: 9 4.397 1.768 0.051 0.331 0.750 0.250 O 1.343 9 residues pruned to eliminate duplicates Z: 12 6.558 1.800 0.689 0.355 0.727 0.182 CB 1.046 8 residues pruned to eliminate duplicates Z: 17 11.216 1.977 0.378 0.443 0.750 0.375 CB 1.455 17 residues pruned to eliminate duplicates Z: 12 6.195 1.849 0.419 0.351 0.727 0.455 CB 1.151 10 residues pruned to eliminate duplicates Z: 7 13.543 2.089 0.472 0.842 1.000 0.833 CB 1.340 Z: 11 12.884 2.118 0.133 0.848 1.000 0.700 CB 1.259 11 residues pruned to eliminate duplicates Z: 6 2.455 1.576 0.108 0.339 0.600 0.400 N 1.249 Z: 8 7.688 1.675 0.684 0.546 0.714 0.571 C 1.379 Z: 10 4.805 1.725 0.475 0.205 0.667 0.333 N 1.339 10 residues pruned to eliminate duplicates Z: 10 6.230 1.440 0.722 0.399 0.778 0.444 CB 1.197 Z: 11 9.257 1.945 0.510 0.884 0.900 0.800 CB 0.800 11 residues pruned to eliminate duplicates Z: 7 3.223 1.746 0.529 0.480 0.833 0.333 CB 0.603 7 residues pruned to eliminate duplicates Z: 11 9.193 1.890 0.434 0.387 0.900 0.500 CB 1.344 Z: 6 4.373 1.605 0.905 0.466 0.600 0.400 CB 1.103 Z: 6 3.724 1.489 0.856 0.446 0.600 0.400 CB 1.062 Z: 13 11.382 2.018 0.453 0.644 0.833 0.583 CB 1.176 14 residues pruned to eliminate duplicates Z: 12 12.286 1.786 0.844 0.801 0.909 0.727 CB 0.951 16 residues pruned to eliminate duplicates Z: 7 4.528 1.426 0.313 0.729 0.667 0.500 CB 1.206 10 residues pruned to eliminate duplicates Z: 12 16.594 1.880 0.738 0.845 1.000 0.727 CB 1.138 13 residues pruned to eliminate duplicates Z: 10 12.871 1.931 0.524 0.409 1.000 0.333 CB 1.604 19 residues pruned to eliminate duplicates Z: 9 5.858 1.910 0.490 0.450 0.750 0.375 CB 1.022 9 residues pruned to eliminate duplicates Z: 6 4.137 1.850 0.319 0.265 0.600 0.400 CB 1.651 4 residues pruned to eliminate duplicates Z: 7 5.564 1.787 0.510 0.581 0.833 0.500 CB 0.934 7 residues pruned to eliminate duplicates Z: 19 9.867 2.003 0.337 0.482 0.944 0.611 CB 0.936 19 residues pruned to eliminate duplicates Z: 12 14.606 1.941 0.187 0.893 1.000 0.818 CB 1.371 12 residues pruned to eliminate duplicates Z: 21 11.781 2.044 0.367 0.492 0.900 0.550 CB 1.056 21 residues pruned to eliminate duplicates Z: 25 15.793 2.072 0.591 0.454 0.917 0.625 CB 1.118 27 residues pruned to eliminate duplicates Z: 20 11.335 2.102 0.406 0.403 0.842 0.632 CB 1.156 19 residues pruned to eliminate duplicates Z: 6 6.185 1.731 0.501 0.589 0.800 0.600 CB 1.223 Z: 12 8.603 1.800 0.388 0.547 1.000 0.545 CB 0.992 12 residues pruned to eliminate duplicates Z: 6 5.728 1.991 0.267 0.488 0.800 0.600 CB 1.285 6 residues pruned to eliminate duplicates Z: 24 15.483 1.893 0.474 0.528 0.913 0.565 CB 1.233 22 residues pruned to eliminate duplicates Z: 11 3.843 1.800 0.014 0.535 0.600 0.400 CB 1.072 11 residues pruned to eliminate duplicates Z: 8 11.055 1.998 0.704 0.764 0.857 0.714 CB 1.133 8 residues pruned to eliminate duplicates Z: 10 7.391 1.804 0.701 0.365 0.778 0.333 CB 1.193 Z: 9 3.998 1.779 -0.025 0.377 0.750 0.250 O 1.238 9 residues pruned to eliminate duplicates Z: 15 9.565 1.773 0.467 0.532 0.786 0.286 CB 1.212 15 residues pruned to eliminate duplicates Z: 7 8.148 1.387 0.840 0.835 1.000 0.667 CB 0.976 5 residues pruned to eliminate duplicates Z: 17 12.244 1.917 0.299 0.458 0.938 0.562 CB 1.369 17 residues pruned to eliminate duplicates Z: 7 2.529 1.354 0.390 0.399 1.000 0.333 CB 0.610 Z: 18 6.637 1.906 0.185 0.473 0.882 0.647 CB 0.830 15 residues pruned to eliminate duplicates Z: 20 12.838 1.874 0.498 0.621 0.842 0.474 CB 1.112 25 residues pruned to eliminate duplicates Z: 8 6.233 1.734 0.356 0.519 0.714 0.571 CB 1.377 Z: 7 5.740 1.612 0.744 0.502 0.667 0.500 CB 1.248 7 residues pruned to eliminate duplicates Z: 9 3.299 1.949 0.016 0.227 0.875 0.375 CB 0.925 9 residues pruned to eliminate duplicates Z: 9 5.108 1.673 0.083 0.424 0.875 0.875 N 1.232 Z: 9 2.286 1.616 0.306 0.302 0.750 0.500 CB 0.637 Z: 14 10.753 2.062 0.616 0.547 0.769 0.615 CB 1.111 20 residues pruned to eliminate duplicates Z: 11 4.249 1.526 0.250 0.323 0.800 0.500 CB 1.069 Z: 7 2.136 1.466 0.282 0.353 0.833 0.500 CB 0.653 Z: 9 5.476 1.858 0.075 0.378 0.750 0.250 C 1.472 Z: 9 8.054 1.759 0.670 0.796 1.000 0.875 CB 0.747 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 8.780 1.942 0.124 0.587 0.818 0.364 CB 1.364 12 residues pruned to eliminate duplicates Z: 10 8.108 2.024 0.137 0.634 0.778 0.444 CB 1.331 10 residues pruned to eliminate duplicates Z: 9 11.416 2.118 0.267 0.641 1.000 0.625 CB 1.318 11 residues pruned to eliminate duplicates Z: 7 3.796 1.454 0.220 0.417 0.833 0.500 C 1.144 7 residues pruned to eliminate duplicates Z: 9 15.526 2.188 0.292 0.715 1.000 0.625 CB 1.598 10 residues pruned to eliminate duplicates Z: 6 2.861 1.589 0.126 0.259 0.800 0.200 N 1.177 Z: 6 4.790 1.626 0.581 0.348 0.800 0.400 CB 1.229 6 residues pruned to eliminate duplicates Z: 8 7.407 1.887 0.384 0.513 0.714 0.714 N 1.482 8 residues pruned to eliminate duplicates Z: 8 9.388 1.807 0.445 0.574 0.857 0.429 CB 1.475 8 residues pruned to eliminate duplicates Z: 9 11.179 1.885 0.718 0.815 1.000 0.750 CB 0.928 9 residues pruned to eliminate duplicates Z: 8 9.516 1.952 0.735 0.599 0.714 0.571 CB 1.353 8 residues pruned to eliminate duplicates Z: 8 11.094 1.969 0.464 0.678 0.857 0.857 CB 1.440 8 residues pruned to eliminate duplicates Z: 8 9.086 1.931 0.238 0.713 0.857 0.714 CB 1.382 8 residues pruned to eliminate duplicates Z: 7 13.504 1.954 0.630 0.833 1.000 0.833 CB 1.298 7 residues pruned to eliminate duplicates Z: 10 7.579 1.581 0.661 0.600 0.778 0.556 CB 1.125 10 residues pruned to eliminate duplicates Z: 11 14.734 1.887 0.724 0.751 1.000 0.500 CB 1.145 11 residues pruned to eliminate duplicates Z: 12 11.456 1.797 0.708 0.713 0.909 0.636 CB 1.020 12 residues pruned to eliminate duplicates Z: 20 12.984 1.743 0.639 0.654 0.895 0.579 CB 1.010 29 residues pruned to eliminate duplicates Z: 15 5.562 1.562 0.422 0.271 0.786 0.214 CB 1.105 15 residues pruned to eliminate duplicates Z: 8 6.128 1.849 0.568 0.423 1.000 0.571 CB 0.865 Z: 6 4.890 1.420 0.510 0.464 1.000 0.600 N 1.058 Z: 6 3.727 1.681 0.543 0.251 1.000 0.400 CB 0.857 Z: 6 6.100 1.625 0.715 0.483 1.000 0.800 CA 0.995 6 residues pruned to eliminate duplicates Z: 8 11.778 1.965 0.398 0.556 1.000 0.429 N 1.534 8 residues pruned to eliminate duplicates Z: 21 13.814 1.881 0.498 0.591 0.900 0.400 CB 1.117 24 residues pruned to eliminate duplicates Z: 9 5.965 1.654 0.581 0.357 0.875 0.625 N 1.075 9 residues pruned to eliminate duplicates Z: 19 16.151 2.210 0.435 0.554 0.944 0.556 CB 1.206 19 residues pruned to eliminate duplicates Z: 14 15.502 2.127 0.533 0.642 0.769 0.538 N 1.500 14 residues pruned to eliminate duplicates Z: 13 16.252 2.209 0.609 0.618 0.833 0.583 CB 1.417 13 residues pruned to eliminate duplicates Z: 14 13.186 2.162 0.411 0.596 0.846 0.615 CB 1.292 14 residues pruned to eliminate duplicates Z: 19 13.677 2.171 0.431 0.510 0.889 0.444 CB 1.156 19 residues pruned to eliminate duplicates Z: 20 16.105 2.198 0.545 0.536 0.842 0.579 CB 1.246 20 residues pruned to eliminate duplicates Z: 6 3.962 1.627 0.174 0.336 1.000 0.200 N 1.109 6 residues pruned to eliminate duplicates Z: 21 15.907 2.148 0.502 0.561 0.800 0.500 CB 1.299 21 residues pruned to eliminate duplicates Z: 25 11.925 2.090 0.289 0.450 0.833 0.500 CB 1.142 25 residues pruned to eliminate duplicates Z: 24 15.912 2.181 0.409 0.509 0.957 0.652 CB 1.119 24 residues pruned to eliminate duplicates Z: 24 13.210 2.118 0.425 0.408 0.957 0.696 CB 1.051 24 residues pruned to eliminate duplicates Z: 26 13.743 2.099 0.230 0.454 0.960 0.600 CB 1.164 26 residues pruned to eliminate duplicates Z: 26 13.577 2.095 0.352 0.411 0.920 0.560 CB 1.144 26 residues pruned to eliminate duplicates Z: 27 12.204 2.061 0.195 0.421 0.923 0.577 CB 1.143 27 residues pruned to eliminate duplicates Z: 29 11.783 2.004 0.377 0.396 0.857 0.571 CB 1.052 29 residues pruned to eliminate duplicates Z: 27 15.581 2.074 0.595 0.414 0.885 0.615 CB 1.142 27 residues pruned to eliminate duplicates Z: 8 6.716 2.067 0.351 0.411 0.714 0.571 CB 1.397 8 residues pruned to eliminate duplicates Z: 15 6.677 2.088 0.314 0.281 0.857 0.500 CB 0.972 15 residues pruned to eliminate duplicates 9 1.617 1.805 0.353 0.175 0.875 0.375 CB 0.396 ? Z: 23 12.686 2.103 0.383 0.320 0.909 0.591 CB 1.248 23 residues pruned to eliminate duplicates Z: 13 9.756 1.975 0.308 0.612 0.750 0.500 CB 1.307 13 residues pruned to eliminate duplicates Z: 19 12.948 1.937 0.385 0.536 0.833 0.556 CB 1.318 18 residues pruned to eliminate duplicates Z: 11 15.725 2.131 0.334 0.885 0.900 0.700 CB 1.404 11 residues pruned to eliminate duplicates Z: 14 13.745 1.999 0.385 0.538 1.000 0.538 CB 1.327 13 residues pruned to eliminate duplicates Z: 11 15.512 2.042 0.421 0.885 1.000 0.800 CB 1.220 11 residues pruned to eliminate duplicates Z: 15 10.075 1.913 0.246 0.571 0.929 0.286 CB 1.136 15 residues pruned to eliminate duplicates Z: 12 9.934 2.050 0.102 0.668 0.909 0.545 CB 1.249 12 residues pruned to eliminate duplicates Z: 17 10.015 1.917 0.277 0.464 0.938 0.375 CB 1.132 17 residues pruned to eliminate duplicates Z: 19 14.035 2.013 0.409 0.537 0.833 0.500 CB 1.350 20 residues pruned to eliminate duplicates Z: 19 12.649 1.935 0.186 0.642 0.889 0.500 CB 1.280 19 residues pruned to eliminate duplicates Z: 22 14.443 1.973 0.301 0.512 0.905 0.524 CB 1.341 22 residues pruned to eliminate duplicates Z: 19 16.849 2.056 0.369 0.541 0.944 0.500 CB 1.435 19 residues pruned to eliminate duplicates Z: 18 16.824 2.069 0.338 0.575 0.882 0.588 CB 1.554 18 residues pruned to eliminate duplicates Z: 16 15.321 2.120 0.333 0.557 0.933 0.400 CB 1.419 16 residues pruned to eliminate duplicates Z: 8 2.163 1.442 0.785 0.148 0.571 0.000 CB 0.858 8 residues pruned to eliminate duplicates Z: 21 17.038 1.943 0.341 0.560 1.000 0.500 CB 1.379 21 residues pruned to eliminate duplicates Z: 6 6.189 2.077 -0.032 0.455 1.000 0.800 CB 1.442 6 residues pruned to eliminate duplicates Z: 6 3.107 1.454 0.435 0.262 0.800 0.400 N 1.093 6 residues pruned to eliminate duplicates Z: 6 7.651 1.896 1.042 0.743 1.000 0.800 CB 0.711 5 residues pruned to eliminate duplicates Z: 20 10.553 2.049 0.316 0.326 0.789 0.474 CB 1.376 26 residues pruned to eliminate duplicates Z: 18 7.174 2.014 0.227 0.341 0.647 0.353 CB 1.295 18 residues pruned to eliminate duplicates Z: 19 9.820 2.072 0.232 0.370 0.722 0.444 N 1.444 19 residues pruned to eliminate duplicates Z: 19 9.935 2.094 0.130 0.404 0.778 0.389 CB 1.407 19 residues pruned to eliminate duplicates Z: 28 13.399 2.028 0.158 0.417 0.852 0.481 CB 1.406 34 residues pruned to eliminate duplicates 121 residues left after pruning, divided into chains as follows: A: 9 B: 21 C: 22 D: 21 E: 7 F: 41 CC for partial structure against native data = 15.69 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.703, Connect. = 0.779 for dens.mod. cycle 1 = 0.300, Contrast = 0.798, Connect. = 0.792 for dens.mod. cycle 2 = 0.300, Contrast = 0.914, Connect. = 0.809 for dens.mod. cycle 3 = 0.300, Contrast = 0.921, Connect. = 0.810 for dens.mod. cycle 4 = 0.300, Contrast = 0.924, Connect. = 0.811 for dens.mod. cycle 5 = 0.300, Contrast = 0.921, Connect. = 0.813 for dens.mod. cycle 6 = 0.300, Contrast = 0.920, Connect. = 0.813 for dens.mod. cycle 7 = 0.300, Contrast = 0.918, Connect. = 0.815 for dens.mod. cycle 8 = 0.300, Contrast = 0.917, Connect. = 0.816 for dens.mod. cycle 9 = 0.300, Contrast = 0.915, Connect. = 0.817 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 956 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 194 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 13.876 2.056 0.455 0.611 1.000 0.571 N 1.578 B: 10 8.642 1.878 0.166 0.621 0.778 0.444 N 1.510 10 residues pruned to eliminate duplicates C: 17 11.703 1.970 0.447 0.524 0.812 0.500 CB 1.234 D: 22 12.181 1.944 0.287 0.604 0.762 0.476 CB 1.263 E: 9 9.262 1.906 0.098 0.669 1.000 0.750 CB 1.338 8 residues pruned to eliminate duplicates F: 7 8.357 1.791 0.098 0.738 1.000 0.500 O 1.402 G: 8 6.053 1.908 0.188 0.605 0.857 0.571 CB 1.066 H: 7 5.358 1.662 0.011 0.791 0.833 0.500 CB 1.210 8 residues pruned to eliminate duplicates I: 7 3.733 1.806 0.152 0.242 0.833 0.500 CB 1.184 J: 12 10.687 2.230 0.325 0.498 0.818 0.727 CB 1.336 K: 7 3.232 1.785 0.193 0.426 0.500 0.500 CB 1.339 L: 8 10.992 2.013 0.333 0.640 0.857 0.571 N 1.586 9 residues pruned to eliminate duplicates M: 12 12.999 1.959 0.226 0.842 0.909 0.636 CB 1.337 N: 13 5.776 2.137 -0.020 0.286 0.667 0.417 N 1.518 O: 12 10.794 1.862 0.451 0.496 0.818 0.636 N 1.479 12 residues pruned to eliminate duplicates P: 13 10.824 2.194 0.281 0.448 0.917 0.583 CB 1.280 Q: 10 10.757 1.919 0.110 0.805 0.889 0.778 O 1.452 3 residues pruned to eliminate duplicates R: 8 6.786 1.920 0.331 0.447 0.714 0.714 N 1.485 S: 8 2.883 1.799 0.658 0.274 0.571 0.286 CB 0.827 T: 7 3.510 1.904 0.072 0.362 0.833 0.667 CB 0.977 4 residues pruned to eliminate duplicates U: 18 10.019 2.056 0.168 0.285 0.824 0.294 CB 1.564 16 residues pruned to eliminate duplicates V: 25 14.332 2.181 0.214 0.468 0.917 0.583 CB 1.245 27 residues pruned to eliminate duplicates W: 9 5.604 1.960 0.304 0.415 0.625 0.625 N 1.355 7 residues pruned to eliminate duplicates X: 17 7.387 1.877 0.423 0.597 0.688 0.500 CB 0.917 17 residues pruned to eliminate duplicates Y: 9 12.476 2.251 -0.016 0.812 1.000 0.875 CB 1.518 9 residues pruned to eliminate duplicates Z: 10 6.586 1.981 0.051 0.386 0.778 0.333 N 1.531 10 residues pruned to eliminate duplicates Z: 11 18.830 1.994 0.682 0.880 0.900 0.800 CB 1.429 12 residues pruned to eliminate duplicates Z: 6 5.017 1.693 0.105 0.738 1.000 0.800 CB 0.968 Z: 12 5.705 1.727 0.135 0.397 0.818 0.455 CB 1.196 9 residues pruned to eliminate duplicates Z: 24 14.538 2.014 0.498 0.518 0.826 0.565 CB 1.195 17 residues pruned to eliminate duplicates Z: 20 11.198 1.980 0.500 0.471 0.789 0.474 CB 1.129 20 residues pruned to eliminate duplicates Z: 10 10.734 1.928 0.478 0.776 0.778 0.667 CB 1.266 10 residues pruned to eliminate duplicates Z: 20 13.886 2.015 0.381 0.603 0.842 0.474 CB 1.232 22 residues pruned to eliminate duplicates Z: 8 9.537 1.832 0.490 0.712 0.857 0.857 CB 1.271 6 residues pruned to eliminate duplicates Z: 19 14.811 2.146 0.480 0.578 0.889 0.556 CB 1.147 20 residues pruned to eliminate duplicates Z: 7 9.021 1.543 0.838 0.793 0.833 0.833 N 1.205 7 residues pruned to eliminate duplicates Z: 9 12.449 2.016 0.123 0.682 1.000 0.625 N 1.644 11 residues pruned to eliminate duplicates Z: 23 16.085 2.122 0.429 0.571 0.818 0.545 CB 1.290 25 residues pruned to eliminate duplicates Z: 8 6.132 2.011 0.446 0.402 0.714 0.714 CB 1.237 9 residues pruned to eliminate duplicates Z: 13 17.504 2.184 0.405 0.585 0.917 0.750 CB 1.655 13 residues pruned to eliminate duplicates Z: 9 6.169 1.750 0.232 0.537 0.875 0.625 CB 1.115 Z: 11 15.990 1.944 0.303 0.834 1.000 0.600 CB 1.497 11 residues pruned to eliminate duplicates Z: 24 9.929 2.043 0.156 0.424 0.826 0.435 CB 1.148 24 residues pruned to eliminate duplicates Z: 22 14.709 1.963 0.555 0.609 0.857 0.619 CB 1.106 20 residues pruned to eliminate duplicates Z: 13 10.406 1.887 0.152 0.859 0.917 0.667 CB 1.110 13 residues pruned to eliminate duplicates Z: 7 4.085 1.630 0.382 0.490 0.833 0.667 CB 0.898 Z: 15 7.055 1.999 0.449 0.316 0.714 0.429 CB 1.116 9 residues pruned to eliminate duplicates Z: 16 10.231 1.963 0.312 0.530 0.800 0.533 CB 1.245 16 residues pruned to eliminate duplicates Z: 8 13.525 2.202 0.554 0.666 0.857 0.857 CB 1.495 8 residues pruned to eliminate duplicates Z: 12 9.309 1.846 0.268 0.856 0.818 0.727 CB 1.080 9 residues pruned to eliminate duplicates Z: 11 16.989 2.138 0.487 0.906 0.900 0.900 CB 1.336 13 residues pruned to eliminate duplicates Z: 6 2.376 1.409 0.440 0.355 0.800 0.600 N 0.766 Z: 9 10.843 1.820 0.443 0.499 1.000 0.875 CB 1.461 6 residues pruned to eliminate duplicates Z: 6 4.138 1.507 0.126 0.487 1.000 0.800 CA 1.105 Z: 12 16.074 1.948 0.701 0.889 0.909 0.727 CB 1.158 11 residues pruned to eliminate duplicates Z: 12 12.662 1.824 0.800 0.833 0.818 0.727 CB 1.066 12 residues pruned to eliminate duplicates Z: 10 5.509 1.873 0.219 0.353 1.000 0.667 CB 0.943 14 residues pruned to eliminate duplicates Z: 8 3.967 1.685 0.311 0.416 0.714 0.571 CB 1.037 8 residues pruned to eliminate duplicates Z: 12 17.552 1.830 0.734 0.846 1.000 0.727 CB 1.239 20 residues pruned to eliminate duplicates Z: 8 3.837 1.817 0.039 0.324 0.714 0.429 CB 1.305 8 residues pruned to eliminate duplicates Z: 7 8.167 1.637 0.484 0.808 1.000 0.833 CB 1.049 6 residues pruned to eliminate duplicates Z: 7 4.081 1.810 0.570 0.444 0.667 0.500 CB 0.932 7 residues pruned to eliminate duplicates Z: 10 10.275 1.967 0.241 0.547 0.889 0.667 O 1.508 9 residues pruned to eliminate duplicates Z: 24 14.887 2.199 0.240 0.476 0.957 0.565 CB 1.219 23 residues pruned to eliminate duplicates Z: 7 4.777 2.081 0.225 0.557 1.000 0.333 CB 0.724 Z: 6 2.012 1.467 -0.005 0.348 0.800 0.600 CB 0.909 6 1.989 1.425 0.173 0.298 0.800 0.400 N 0.834 ? Z: 7 11.270 1.912 0.330 0.673 1.000 0.833 CB 1.543 Z: 8 10.512 1.848 0.752 0.581 0.857 0.857 CB 1.324 7 residues pruned to eliminate duplicates Z: 7 5.451 2.031 0.170 0.426 0.667 0.500 CB 1.516 Z: 6 2.053 1.755 -0.145 0.522 0.800 0.400 CB 0.748 Z: 8 8.590 2.111 0.269 0.807 1.000 1.000 CB 0.927 8 residues pruned to eliminate duplicates Z: 6 8.219 1.849 0.262 0.722 1.000 0.800 N 1.290 6 residues pruned to eliminate duplicates Z: 10 4.727 1.732 0.215 0.504 0.667 0.333 CB 1.118 10 residues pruned to eliminate duplicates Z: 10 14.735 2.121 0.632 0.605 0.889 0.667 CB 1.445 10 residues pruned to eliminate duplicates Z: 7 5.668 1.912 0.060 0.457 1.000 0.500 CB 1.194 7 residues pruned to eliminate duplicates Z: 7 5.527 1.727 0.016 0.651 0.833 0.667 CB 1.341 Z: 13 9.033 1.818 0.470 0.418 0.833 0.417 CB 1.275 13 residues pruned to eliminate duplicates Z: 19 14.259 2.032 0.297 0.663 0.889 0.556 CB 1.234 19 residues pruned to eliminate duplicates Z: 28 13.411 2.007 0.411 0.384 0.852 0.593 CB 1.210 25 residues pruned to eliminate duplicates Z: 7 3.670 1.465 0.570 0.359 0.667 0.333 CB 1.137 Z: 6 2.207 1.676 0.652 0.291 0.400 0.400 CB 1.127 7 1.696 1.385 0.487 0.388 0.667 0.500 CB 0.568 ? Z: 6 6.381 1.879 0.655 0.820 1.000 0.600 CB 0.695 Z: 6 7.590 1.800 0.386 0.632 0.800 0.800 N 1.503 6 residues pruned to eliminate duplicates Z: 12 7.929 2.156 0.024 0.429 0.727 0.636 CB 1.603 12 residues pruned to eliminate duplicates Z: 9 5.931 1.541 0.386 0.589 0.875 0.375 O 1.030 9 residues pruned to eliminate duplicates Z: 10 7.349 1.687 0.555 0.795 0.889 0.556 CB 0.811 10 residues pruned to eliminate duplicates Z: 9 10.787 1.927 0.202 0.709 1.000 0.625 N 1.362 9 residues pruned to eliminate duplicates Z: 9 3.956 1.853 0.316 0.251 0.750 0.375 CB 1.019 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 10.992 1.832 0.403 0.570 0.800 0.500 CB 1.579 11 residues pruned to eliminate duplicates Z: 7 9.459 2.014 0.197 0.657 0.833 0.667 CB 1.660 7 residues pruned to eliminate duplicates Z: 9 13.121 2.026 0.302 0.655 1.000 0.750 N 1.522 9 residues pruned to eliminate duplicates Z: 6 5.720 1.711 0.242 0.451 1.000 0.800 N 1.266 6 residues pruned to eliminate duplicates Z: 11 11.192 1.814 0.442 0.584 0.800 0.400 N 1.560 11 residues pruned to eliminate duplicates Z: 13 11.042 1.809 0.441 0.472 0.917 0.500 CB 1.373 9 residues pruned to eliminate duplicates Z: 12 11.927 1.913 0.677 0.778 1.000 0.727 CB 0.877 12 residues pruned to eliminate duplicates Z: 8 10.639 2.046 0.780 0.539 0.857 0.571 CB 1.239 8 residues pruned to eliminate duplicates Z: 9 7.822 1.954 0.519 0.730 0.750 0.625 CB 1.010 16 residues pruned to eliminate duplicates Z: 12 16.790 1.954 0.594 0.841 1.000 0.727 CB 1.212 12 residues pruned to eliminate duplicates Z: 12 11.435 1.912 0.773 0.732 0.909 0.545 CB 0.908 12 residues pruned to eliminate duplicates Z: 21 16.576 2.012 0.438 0.612 0.900 0.500 CB 1.280 21 residues pruned to eliminate duplicates Z: 12 15.772 1.945 0.619 0.806 1.000 0.455 CB 1.157 12 residues pruned to eliminate duplicates Z: 24 12.383 2.002 0.208 0.536 0.870 0.522 CB 1.186 24 residues pruned to eliminate duplicates Z: 16 12.697 1.895 0.527 0.575 0.867 0.333 CB 1.216 14 residues pruned to eliminate duplicates Z: 13 12.185 1.962 0.607 0.659 0.917 0.500 CB 1.051 13 residues pruned to eliminate duplicates Z: 23 14.441 1.954 0.358 0.561 0.864 0.409 CB 1.266 23 residues pruned to eliminate duplicates Z: 6 4.780 1.479 0.393 0.415 1.000 0.600 N 1.135 6 residues pruned to eliminate duplicates Z: 22 16.120 2.003 0.451 0.625 0.905 0.524 CB 1.189 22 residues pruned to eliminate duplicates Z: 6 2.698 1.899 0.063 0.313 0.800 0.600 CB 0.918 6 residues pruned to eliminate duplicates Z: 12 12.615 2.184 0.445 0.485 0.818 0.545 CB 1.496 12 residues pruned to eliminate duplicates Z: 13 15.650 2.251 0.676 0.507 0.750 0.667 CB 1.586 13 residues pruned to eliminate duplicates Z: 13 19.641 2.283 0.746 0.536 0.917 0.667 CB 1.498 13 residues pruned to eliminate duplicates Z: 22 14.393 2.094 0.337 0.502 0.810 0.476 CB 1.384 22 residues pruned to eliminate duplicates Z: 15 14.521 2.173 0.549 0.516 0.857 0.500 CB 1.325 15 residues pruned to eliminate duplicates Z: 15 15.217 2.113 0.610 0.529 0.857 0.571 CB 1.356 15 residues pruned to eliminate duplicates Z: 14 16.024 2.148 0.534 0.565 0.923 0.615 CB 1.373 14 residues pruned to eliminate duplicates Z: 16 17.458 2.072 0.670 0.646 0.800 0.600 CB 1.421 15 residues pruned to eliminate duplicates Z: 14 14.805 2.010 0.280 0.731 0.923 0.692 CB 1.405 14 residues pruned to eliminate duplicates Z: 10 8.817 1.990 0.456 0.380 0.778 0.333 CB 1.482 10 residues pruned to eliminate duplicates Z: 9 5.572 1.897 0.192 0.401 0.750 0.375 CB 1.289 9 residues pruned to eliminate duplicates Z: 21 20.281 2.035 0.388 0.610 0.950 0.700 CB 1.521 21 residues pruned to eliminate duplicates Z: 19 11.262 1.882 0.253 0.436 0.889 0.444 CB 1.354 19 residues pruned to eliminate duplicates Z: 14 10.761 2.080 0.234 0.628 0.769 0.462 CB 1.341 14 residues pruned to eliminate duplicates Z: 21 15.855 2.068 0.205 0.568 0.950 0.500 CB 1.403 21 residues pruned to eliminate duplicates Z: 21 15.335 2.017 0.346 0.530 0.850 0.550 CB 1.442 21 residues pruned to eliminate duplicates Z: 21 18.637 2.059 0.402 0.575 0.950 0.600 CB 1.413 21 residues pruned to eliminate duplicates Z: 17 10.759 1.991 0.309 0.470 0.812 0.438 CB 1.309 17 residues pruned to eliminate duplicates Z: 13 11.660 2.006 0.361 0.460 1.000 0.583 CB 1.285 13 residues pruned to eliminate duplicates Z: 16 12.643 1.884 0.449 0.437 0.933 0.467 CB 1.369 16 residues pruned to eliminate duplicates Z: 11 13.043 2.126 0.322 0.496 1.000 0.700 CB 1.474 11 residues pruned to eliminate duplicates Z: 12 13.106 2.101 0.378 0.480 1.000 0.545 CB 1.393 12 residues pruned to eliminate duplicates Z: 14 14.729 2.150 0.404 0.528 0.923 0.615 CB 1.426 14 residues pruned to eliminate duplicates Z: 22 11.036 1.919 0.387 0.485 0.714 0.333 CB 1.285 22 residues pruned to eliminate duplicates Z: 23 13.242 2.004 0.224 0.490 0.864 0.455 CB 1.346 23 residues pruned to eliminate duplicates Z: 20 9.948 1.907 0.298 0.365 0.737 0.526 CB 1.447 20 residues pruned to eliminate duplicates Z: 12 13.279 2.124 0.407 0.510 0.909 0.364 CB 1.459 12 residues pruned to eliminate duplicates Z: 9 6.058 1.976 0.030 0.462 0.875 0.750 CB 1.251 9 residues pruned to eliminate duplicates Z: 9 4.556 1.678 0.979 0.633 0.875 0.625 CB 0.489 Z: 10 5.627 1.840 0.414 0.465 0.667 0.333 CB 1.120 15 residues pruned to eliminate duplicates Z: 6 4.256 2.070 1.007 0.295 0.600 0.400 CB 0.961 6 residues pruned to eliminate duplicates Z: 17 7.715 2.077 0.014 0.328 0.750 0.375 CB 1.475 17 residues pruned to eliminate duplicates Z: 18 9.371 2.140 0.019 0.324 0.765 0.471 CB 1.653 18 residues pruned to eliminate duplicates Z: 6 4.898 1.659 0.260 0.403 0.800 0.200 CB 1.451 6 residues pruned to eliminate duplicates Z: 17 8.901 2.138 0.095 0.297 0.750 0.438 CB 1.591 17 residues pruned to eliminate duplicates Z: 41 17.897 2.151 0.205 0.356 0.875 0.500 CB 1.458 45 residues pruned to eliminate duplicates Z: 7 6.747 1.958 0.456 0.630 0.833 0.500 CB 1.026 Z: 8 2.407 1.343 0.348 0.349 0.857 0.429 N 0.691 8 residues pruned to eliminate duplicates Z: 27 13.130 2.126 0.383 0.410 0.769 0.423 CB 1.251 34 residues pruned to eliminate duplicates Z: 21 15.390 2.243 0.181 0.455 0.950 0.500 CB 1.432 21 residues pruned to eliminate duplicates Z: 24 15.104 2.164 0.211 0.445 0.913 0.435 CB 1.393 24 residues pruned to eliminate duplicates Z: 22 16.405 2.264 0.364 0.449 0.952 0.619 CB 1.283 22 residues pruned to eliminate duplicates Z: 25 15.887 2.174 0.296 0.466 0.917 0.500 CB 1.301 25 residues pruned to eliminate duplicates Z: 23 17.876 2.192 0.379 0.437 0.955 0.409 CB 1.409 24 residues pruned to eliminate duplicates Z: 8 6.399 1.966 0.553 0.436 0.714 0.429 CB 1.185 8 residues pruned to eliminate duplicates Z: 24 18.693 2.192 0.388 0.441 1.000 0.652 CB 1.360 22 residues pruned to eliminate duplicates Z: 7 9.504 2.139 0.472 0.419 0.833 0.333 CB 1.608 7 residues pruned to eliminate duplicates Z: 25 16.192 2.188 0.318 0.460 0.917 0.625 CB 1.302 25 residues pruned to eliminate duplicates Z: 25 15.563 2.186 0.322 0.456 0.917 0.583 CB 1.255 25 residues pruned to eliminate duplicates Z: 25 16.944 2.177 0.331 0.489 0.958 0.667 CB 1.258 26 residues pruned to eliminate duplicates Z: 9 12.705 1.835 0.770 0.619 1.000 0.875 N 1.235 8 residues pruned to eliminate duplicates Z: 7 14.289 1.963 0.681 0.699 1.000 0.667 N 1.474 7 residues pruned to eliminate duplicates 122 residues left after pruning, divided into chains as follows: A: 8 B: 20 C: 21 D: 20 E: 9 F: 44 CC for partial structure against native data = 15.94 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.788, Connect. = 0.778 for dens.mod. cycle 1 = 0.300, Contrast = 0.890, Connect. = 0.791 for dens.mod. cycle 2 = 0.300, Contrast = 0.984, Connect. = 0.808 for dens.mod. cycle 3 = 0.300, Contrast = 0.977, Connect. = 0.808 for dens.mod. cycle 4 = 0.300, Contrast = 0.970, Connect. = 0.810 for dens.mod. cycle 5 = 0.300, Contrast = 0.959, Connect. = 0.811 for dens.mod. cycle 6 = 0.300, Contrast = 0.950, Connect. = 0.813 for dens.mod. cycle 7 = 0.300, Contrast = 0.941, Connect. = 0.814 for dens.mod. cycle 8 = 0.300, Contrast = 0.934, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.926, Connect. = 0.816 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 919 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 195 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 13.541 2.255 0.576 0.548 0.818 0.727 CB 1.339 B: 14 14.809 2.094 0.581 0.503 0.846 0.615 CB 1.462 12 residues pruned to eliminate duplicates C: 7 6.588 1.869 1.201 0.819 0.833 0.667 CB 0.595 D: 8 4.368 1.975 0.233 0.207 0.857 0.429 N 1.118 E: 18 13.032 1.898 0.529 0.564 0.824 0.294 CB 1.243 F: 8 3.894 1.699 0.414 0.825 1.000 1.000 CB 0.462 G: 11 14.274 2.056 0.434 0.804 1.000 0.800 CB 1.174 7 1.797 1.812 -0.096 0.218 0.667 0.167 CB 0.936 ? H: 6 3.027 1.797 -0.168 0.799 1.000 1.000 CB 0.697 I: 6 6.246 1.587 0.079 0.792 1.000 0.800 N 1.263 J: 8 9.842 1.783 1.078 0.815 1.000 1.000 CB 0.763 14 residues pruned to eliminate duplicates K: 7 10.376 1.904 0.613 0.856 1.000 1.000 CB 1.018 8 residues pruned to eliminate duplicates L: 6 9.182 1.856 0.438 0.807 1.000 0.400 CB 1.177 6 residues pruned to eliminate duplicates M: 8 8.796 1.947 0.419 0.574 0.857 0.714 CB 1.307 N: 6 4.432 1.782 -0.009 0.828 1.000 1.000 CB 0.845 6 residues pruned to eliminate duplicates O: 10 9.542 2.092 0.120 0.493 0.889 0.556 CB 1.538 10 residues pruned to eliminate duplicates P: 11 11.969 2.080 0.414 0.877 1.000 0.800 CB 0.934 10 residues pruned to eliminate duplicates Q: 11 3.941 1.391 0.278 0.348 1.000 0.300 N 0.827 R: 9 7.973 2.060 0.114 0.556 1.000 0.750 CB 1.164 S: 9 12.368 2.226 0.544 0.869 0.875 0.750 CB 1.062 9 residues pruned to eliminate duplicates T: 6 5.530 1.996 0.814 0.730 0.600 0.600 CB 0.926 U: 11 8.620 2.038 0.356 0.601 0.600 0.500 CB 1.492 11 residues pruned to eliminate duplicates V: 17 8.554 1.915 0.257 0.391 0.812 0.500 CB 1.228 9 residues pruned to eliminate duplicates W: 12 10.809 2.001 0.248 0.695 0.909 0.636 CB 1.202 12 residues pruned to eliminate duplicates X: 11 11.475 2.155 0.292 0.560 0.900 0.600 CB 1.366 12 residues pruned to eliminate duplicates Y: 6 5.724 1.851 0.118 0.774 1.000 0.600 CB 0.971 6 residues pruned to eliminate duplicates Z: 6 3.934 1.734 0.120 0.398 0.800 0.400 O 1.261 Z: 13 14.601 1.901 0.497 0.921 0.917 0.833 CB 1.137 12 residues pruned to eliminate duplicates Z: 6 6.911 1.606 0.752 0.602 1.000 0.600 CA 0.996 Z: 13 7.828 2.058 0.124 0.427 0.833 0.500 CB 1.264 13 residues pruned to eliminate duplicates Z: 12 7.126 1.923 0.501 0.777 0.818 0.727 CB 0.713 12 residues pruned to eliminate duplicates Z: 13 14.039 1.904 0.321 0.935 1.000 1.000 CB 1.122 14 residues pruned to eliminate duplicates Z: 7 4.570 1.736 0.061 0.492 0.833 0.833 CB 1.224 Z: 8 3.652 1.976 0.257 0.300 0.571 0.429 CB 1.216 9 residues pruned to eliminate duplicates Z: 8 16.545 2.397 0.634 0.595 1.000 0.714 CB 1.458 8 residues pruned to eliminate duplicates Z: 13 5.501 1.914 0.469 0.252 0.667 0.500 CB 1.126 8 residues pruned to eliminate duplicates Z: 6 5.141 1.635 0.915 0.454 0.800 0.800 CB 0.963 Z: 7 2.777 1.623 0.790 0.601 0.500 0.333 CB 0.708 7 residues pruned to eliminate duplicates Z: 13 6.723 1.605 0.572 0.327 0.833 0.417 CB 1.116 Z: 10 5.533 2.004 -0.001 0.357 0.667 0.333 CB 1.611 12 residues pruned to eliminate duplicates Z: 6 4.485 1.574 0.468 0.752 0.800 0.400 CB 0.867 Z: 6 4.799 1.495 0.074 0.541 1.000 0.600 O 1.284 Z: 7 2.293 1.591 -0.091 0.332 0.833 0.500 CB 0.933 Z: 10 5.708 1.648 0.169 0.379 0.778 0.667 O 1.445 6 residues pruned to eliminate duplicates Z: 28 14.379 1.873 0.579 0.436 0.889 0.667 CB 1.125 45 residues pruned to eliminate duplicates Z: 6 2.393 1.610 0.198 0.449 0.600 0.400 CB 0.974 Z: 10 12.379 2.041 0.182 0.817 0.889 0.778 CB 1.461 10 residues pruned to eliminate duplicates Z: 9 7.561 1.759 0.393 0.404 0.875 0.750 CB 1.379 10 residues pruned to eliminate duplicates Z: 6 3.457 1.596 0.054 0.666 0.800 0.600 O 0.986 Z: 10 16.029 2.181 0.404 0.598 0.889 0.778 CB 1.789 10 residues pruned to eliminate duplicates Z: 12 9.960 2.133 0.338 0.539 0.909 0.636 CB 1.114 11 residues pruned to eliminate duplicates Z: 10 10.969 2.120 0.417 0.559 0.889 0.667 CB 1.293 10 residues pruned to eliminate duplicates Z: 13 12.893 1.519 0.919 0.849 0.917 0.750 CB 1.032 10 residues pruned to eliminate duplicates Z: 7 2.384 1.460 0.613 0.220 0.667 0.500 CB 0.861 Z: 14 7.785 2.071 0.070 0.400 0.846 0.385 CB 1.280 6 residues pruned to eliminate duplicates Z: 11 10.768 2.129 0.358 0.459 0.800 0.400 CB 1.534 14 residues pruned to eliminate duplicates Z: 9 3.269 1.367 0.217 0.414 0.750 0.625 N 1.013 7 residues pruned to eliminate duplicates Z: 13 11.722 2.174 0.387 0.518 0.833 0.667 CB 1.324 13 residues pruned to eliminate duplicates Z: 7 7.247 1.892 0.121 0.658 1.000 0.833 CB 1.205 7 residues pruned to eliminate duplicates 7 1.949 1.571 -0.088 0.668 0.833 0.833 CB 0.571 ? Z: 7 3.680 1.454 0.865 0.611 0.833 0.667 CB 0.598 Z: 8 2.752 1.408 0.478 0.338 0.714 0.571 CB 0.835 Z: 9 6.215 1.634 0.263 0.495 0.750 0.375 O 1.427 9 residues pruned to eliminate duplicates Z: 6 2.935 1.707 0.442 0.152 0.800 0.400 CB 1.021 Z: 6 5.225 1.802 0.068 0.587 1.000 0.800 CB 1.117 3 residues pruned to eliminate duplicates Z: 7 3.517 1.394 0.581 0.265 1.000 0.500 CB 0.851 Z: 9 2.784 1.417 0.632 0.207 0.625 0.375 CB 0.964 Z: 6 4.750 2.016 0.456 0.346 0.600 0.600 CB 1.425 6 residues pruned to eliminate duplicates Z: 7 8.656 1.816 0.362 0.723 1.000 0.667 O 1.168 8 residues pruned to eliminate duplicates Z: 10 8.791 1.627 0.625 0.419 0.889 0.111 O 1.357 6 residues pruned to eliminate duplicates 8 1.599 1.929 0.150 0.234 0.571 0.429 CB 0.650 ? Z: 8 5.187 1.584 0.757 0.506 0.714 0.571 CB 0.980 Z: 9 9.143 1.608 0.420 0.886 1.000 0.750 CB 1.022 8 residues pruned to eliminate duplicates Z: 9 4.847 1.510 0.198 0.469 0.750 0.500 N 1.303 18 residues pruned to eliminate duplicates Z: 17 12.785 1.928 0.405 0.622 0.812 0.438 CB 1.294 16 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 12.060 1.844 0.489 0.815 0.929 0.857 CB 0.961 15 residues pruned to eliminate duplicates Z: 14 9.571 2.004 0.225 0.578 0.769 0.615 CB 1.303 14 residues pruned to eliminate duplicates Z: 8 6.641 1.856 0.474 0.452 0.714 0.571 CB 1.349 7 residues pruned to eliminate duplicates Z: 9 16.465 2.239 0.406 0.908 1.000 0.875 CB 1.313 10 residues pruned to eliminate duplicates Z: 12 12.596 1.996 0.391 0.793 0.909 0.727 CB 1.164 12 residues pruned to eliminate duplicates Z: 9 10.999 2.220 0.116 0.797 1.000 0.500 CB 1.210 9 residues pruned to eliminate duplicates Z: 17 17.102 2.102 0.440 0.566 0.812 0.500 CB 1.630 21 residues pruned to eliminate duplicates Z: 10 17.441 2.209 0.517 0.855 1.000 0.444 CB 1.281 10 residues pruned to eliminate duplicates Z: 17 17.353 2.097 0.486 0.519 0.938 0.625 CB 1.456 17 residues pruned to eliminate duplicates Z: 16 12.375 2.070 0.372 0.490 0.867 0.600 CB 1.312 16 residues pruned to eliminate duplicates Z: 17 16.736 2.125 0.391 0.616 0.875 0.438 CB 1.450 17 residues pruned to eliminate duplicates Z: 17 14.741 2.146 0.416 0.519 0.875 0.562 CB 1.359 17 residues pruned to eliminate duplicates Z: 18 11.809 2.107 0.310 0.474 0.882 0.588 CB 1.206 18 residues pruned to eliminate duplicates Z: 17 14.002 2.150 0.198 0.520 0.938 0.750 CB 1.420 16 residues pruned to eliminate duplicates Z: 6 6.691 1.800 -0.005 0.684 1.000 0.600 CB 1.411 6 residues pruned to eliminate duplicates Z: 7 6.578 1.738 0.432 0.599 1.000 0.667 CB 0.982 7 residues pruned to eliminate duplicates Z: 18 15.763 2.104 0.209 0.592 1.000 0.706 CB 1.377 18 residues pruned to eliminate duplicates Z: 12 15.040 1.663 0.946 0.760 1.000 0.636 CB 1.112 12 residues pruned to eliminate duplicates Z: 13 8.085 1.952 0.581 0.389 0.833 0.417 CB 1.020 13 residues pruned to eliminate duplicates Z: 6 7.573 1.689 0.836 0.675 0.800 0.600 CB 1.162 6 residues pruned to eliminate duplicates Z: 6 8.176 1.770 0.953 0.732 0.800 0.600 CB 1.073 6 residues pruned to eliminate duplicates Z: 19 12.282 1.916 0.385 0.523 0.778 0.278 CB 1.371 19 residues pruned to eliminate duplicates Z: 18 14.163 1.954 0.472 0.590 0.941 0.294 CB 1.164 17 residues pruned to eliminate duplicates Z: 11 12.149 1.674 0.600 0.836 1.000 0.400 CB 1.074 11 residues pruned to eliminate duplicates Z: 16 15.522 2.044 0.452 0.619 0.867 0.467 CB 1.392 16 residues pruned to eliminate duplicates Z: 18 14.181 1.950 0.537 0.509 0.882 0.294 CB 1.289 18 residues pruned to eliminate duplicates Z: 12 8.744 2.083 0.183 0.444 0.727 0.273 CB 1.558 12 residues pruned to eliminate duplicates Z: 17 15.878 2.043 0.562 0.568 0.812 0.438 N 1.433 17 residues pruned to eliminate duplicates Z: 12 8.007 2.064 0.143 0.538 0.727 0.455 CB 1.355 12 residues pruned to eliminate duplicates Z: 19 15.812 1.941 0.461 0.569 0.889 0.389 CB 1.383 19 residues pruned to eliminate duplicates Z: 15 11.684 1.962 0.512 0.419 0.857 0.357 CB 1.336 15 residues pruned to eliminate duplicates Z: 6 4.680 2.085 0.727 0.289 0.600 0.600 CA 1.228 6 residues pruned to eliminate duplicates Z: 14 12.335 2.044 0.614 0.489 0.846 0.538 CB 1.239 14 residues pruned to eliminate duplicates Z: 11 17.240 2.268 0.573 0.652 0.900 0.800 CB 1.474 11 residues pruned to eliminate duplicates Z: 12 14.742 2.222 0.607 0.591 0.818 0.636 CB 1.395 14 residues pruned to eliminate duplicates Z: 6 3.973 1.996 0.062 0.428 0.800 0.200 CB 1.128 6 residues pruned to eliminate duplicates Z: 15 12.331 2.001 0.522 0.494 0.786 0.500 CB 1.386 15 residues pruned to eliminate duplicates Z: 13 15.214 2.199 0.431 0.585 0.917 0.667 CB 1.404 13 residues pruned to eliminate duplicates Z: 7 10.615 1.994 0.930 0.708 1.000 0.500 CB 0.933 7 residues pruned to eliminate duplicates Z: 14 6.972 1.956 0.164 0.476 0.692 0.385 N 1.258 14 residues pruned to eliminate duplicates Z: 18 9.130 1.911 0.275 0.426 0.765 0.471 CB 1.283 13 residues pruned to eliminate duplicates Z: 8 10.798 2.237 0.391 0.530 0.857 0.143 CB 1.485 8 residues pruned to eliminate duplicates Z: 14 8.478 2.048 0.172 0.321 0.846 0.385 CB 1.411 14 residues pruned to eliminate duplicates Z: 9 8.646 2.297 0.212 0.517 0.750 0.500 CB 1.440 9 residues pruned to eliminate duplicates Z: 10 4.784 1.975 0.013 0.410 0.667 0.222 CB 1.314 10 residues pruned to eliminate duplicates Z: 17 9.540 2.072 0.257 0.417 0.812 0.438 CB 1.229 13 residues pruned to eliminate duplicates Z: 6 3.019 1.544 0.083 0.365 0.800 0.200 C 1.167 Z: 6 4.365 1.564 0.074 0.446 1.000 0.400 CA 1.228 Z: 7 3.941 1.547 0.832 0.774 0.667 0.333 CB 0.668 7 residues pruned to eliminate duplicates Z: 17 14.749 2.154 0.244 0.445 1.000 0.500 CB 1.456 17 residues pruned to eliminate duplicates Z: 19 10.784 2.088 0.094 0.439 0.889 0.500 CB 1.333 25 residues pruned to eliminate duplicates Z: 18 11.617 2.078 0.142 0.460 0.941 0.588 CB 1.314 18 residues pruned to eliminate duplicates Z: 29 14.483 1.953 0.396 0.374 0.893 0.571 CB 1.286 31 residues pruned to eliminate duplicates Z: 10 8.044 1.702 0.914 0.548 1.000 0.667 CB 0.786 10 residues pruned to eliminate duplicates Z: 10 5.011 2.038 0.220 0.284 0.889 0.556 CB 0.964 10 residues pruned to eliminate duplicates Z: 10 6.869 1.975 0.279 0.387 0.889 0.333 CB 1.149 10 residues pruned to eliminate duplicates Z: 13 4.031 1.969 0.222 0.301 0.917 0.500 CB 0.658 13 residues pruned to eliminate duplicates Z: 12 7.230 1.890 0.509 0.415 1.000 0.364 CB 0.836 11 residues pruned to eliminate duplicates Z: 9 10.010 1.699 0.525 0.568 1.000 0.625 CB 1.279 10 residues pruned to eliminate duplicates 119 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 9 D: 18 E: 22 F: 12 G: 15 H: 29 CC for partial structure against native data = 17.17 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.728, Connect. = 0.782 for dens.mod. cycle 1 = 0.300, Contrast = 0.820, Connect. = 0.795 for dens.mod. cycle 2 = 0.300, Contrast = 0.932, Connect. = 0.810 for dens.mod. cycle 3 = 0.300, Contrast = 0.934, Connect. = 0.811 for dens.mod. cycle 4 = 0.300, Contrast = 0.935, Connect. = 0.812 for dens.mod. cycle 5 = 0.300, Contrast = 0.929, Connect. = 0.812 for dens.mod. cycle 6 = 0.300, Contrast = 0.923, Connect. = 0.813 for dens.mod. cycle 7 = 0.300, Contrast = 0.917, Connect. = 0.814 for dens.mod. cycle 8 = 0.300, Contrast = 0.912, Connect. = 0.814 for dens.mod. cycle 9 = 0.300, Contrast = 0.906, Connect. = 0.815 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 924 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 209 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 12.358 2.236 0.336 0.509 0.900 0.700 CB 1.440 B: 12 13.682 2.308 0.473 0.557 0.818 0.727 CB 1.404 11 residues pruned to eliminate duplicates C: 21 19.418 2.077 0.405 0.669 0.900 0.400 CB 1.415 D: 12 6.157 1.913 0.032 0.426 0.909 0.545 CB 1.117 E: 6 5.382 1.759 0.574 0.769 1.000 0.600 CB 0.685 F: 27 17.517 2.172 0.419 0.415 0.923 0.615 CB 1.321 G: 27 13.894 2.180 0.243 0.395 0.846 0.500 CB 1.328 27 residues pruned to eliminate duplicates H: 27 10.244 2.015 0.164 0.355 0.808 0.500 CB 1.240 23 residues pruned to eliminate duplicates I: 27 11.342 2.086 0.378 0.339 0.885 0.462 CB 1.042 27 residues pruned to eliminate duplicates J: 6 3.295 1.728 0.354 0.418 0.600 0.400 N 1.144 K: 26 11.021 2.130 0.156 0.318 0.840 0.520 CB 1.303 26 residues pruned to eliminate duplicates L: 21 11.593 2.125 0.219 0.476 0.900 0.700 CB 1.139 21 residues pruned to eliminate duplicates M: 24 16.166 2.210 0.330 0.469 0.913 0.609 CB 1.296 24 residues pruned to eliminate duplicates N: 6 2.761 1.612 0.362 0.339 0.800 0.400 CB 0.838 O: 8 9.135 2.077 0.137 0.485 1.000 0.571 CB 1.485 P: 14 12.539 2.023 0.383 0.678 0.923 0.846 CB 1.143 Q: 11 7.506 2.207 0.093 0.406 0.900 0.500 CB 1.207 11 residues pruned to eliminate duplicates R: 6 5.255 1.819 0.301 0.816 1.000 0.800 CB 0.755 6 residues pruned to eliminate duplicates 7 1.606 1.797 0.193 0.246 0.667 0.333 CB 0.615 ? S: 7 7.340 2.040 0.010 0.615 0.833 0.833 CB 1.566 7 residues pruned to eliminate duplicates T: 11 6.321 1.844 0.362 0.322 0.900 0.400 CB 1.077 U: 14 13.931 2.130 0.526 0.537 0.923 0.615 CB 1.242 14 residues pruned to eliminate duplicates V: 10 13.983 2.163 0.731 0.832 0.778 0.556 CB 1.201 12 residues pruned to eliminate duplicates W: 10 4.641 1.886 0.403 0.165 0.778 0.667 CB 1.130 X: 8 7.526 1.703 0.932 0.875 1.000 1.000 CB 0.629 Y: 14 7.410 2.108 0.094 0.358 0.846 0.462 CB 1.227 9 residues pruned to eliminate duplicates Z: 9 2.707 1.972 -0.028 0.242 0.750 0.375 CB 0.898 6 1.854 1.456 0.086 0.423 0.600 0.400 N 0.947 ? Z: 18 10.001 1.911 0.405 0.441 0.824 0.471 CB 1.166 18 residues pruned to eliminate duplicates Z: 13 16.644 1.851 0.611 0.845 1.000 0.750 CB 1.197 12 residues pruned to eliminate duplicates Z: 13 11.759 1.890 0.063 0.886 1.000 0.917 CB 1.220 13 residues pruned to eliminate duplicates Z: 9 9.026 2.070 0.098 0.581 0.875 0.750 CB 1.484 9 residues pruned to eliminate duplicates Z: 6 11.164 1.700 0.679 0.770 1.000 0.800 C 1.377 Z: 11 13.088 2.098 0.306 0.903 1.000 0.800 CB 1.077 10 residues pruned to eliminate duplicates Z: 20 18.785 2.058 0.508 0.614 0.947 0.474 CB 1.316 20 residues pruned to eliminate duplicates Z: 9 14.368 2.178 0.576 0.857 0.875 0.750 CB 1.247 9 residues pruned to eliminate duplicates Z: 7 4.279 1.779 0.056 0.410 0.833 0.500 CB 1.226 7 residues pruned to eliminate duplicates Z: 25 10.138 1.981 0.255 0.344 0.750 0.417 CB 1.315 16 residues pruned to eliminate duplicates Z: 18 10.068 1.898 0.454 0.457 0.824 0.588 CB 1.122 18 residues pruned to eliminate duplicates Z: 13 17.895 1.783 0.696 0.855 1.000 0.667 CB 1.261 13 residues pruned to eliminate duplicates Z: 14 12.650 2.204 0.372 0.556 0.846 0.615 CB 1.298 17 residues pruned to eliminate duplicates Z: 7 3.204 1.885 0.589 0.277 0.500 0.333 N 1.124 Z: 9 2.541 1.324 0.410 0.434 0.625 0.500 CB 0.825 Z: 6 5.687 2.172 -0.187 0.687 0.800 0.600 CB 1.517 Z: 18 14.142 1.945 0.536 0.564 0.765 0.412 CB 1.410 18 residues pruned to eliminate duplicates Z: 18 7.671 2.000 0.326 0.348 0.765 0.471 CB 1.082 18 residues pruned to eliminate duplicates Z: 14 9.531 2.213 0.269 0.459 0.692 0.385 CB 1.417 14 residues pruned to eliminate duplicates Z: 20 16.408 2.002 0.561 0.546 0.842 0.421 CB 1.368 20 residues pruned to eliminate duplicates Z: 11 7.170 1.818 0.098 0.459 1.000 0.700 N 1.184 10 residues pruned to eliminate duplicates Z: 8 2.218 1.423 0.732 0.315 0.429 0.286 N 0.974 Z: 13 6.902 1.909 0.365 0.378 0.750 0.417 CB 1.161 13 residues pruned to eliminate duplicates Z: 11 8.375 2.141 0.219 0.569 0.800 0.700 CB 1.186 11 residues pruned to eliminate duplicates Z: 11 4.761 1.787 0.445 0.380 0.700 0.300 CB 0.947 Z: 11 6.548 1.684 0.416 0.390 0.800 0.600 CB 1.220 9 residues pruned to eliminate duplicates Z: 6 5.556 1.374 0.557 0.535 1.000 0.600 O 1.122 Z: 8 7.821 1.996 0.343 0.812 0.857 0.429 CB 0.981 8 residues pruned to eliminate duplicates Z: 16 6.390 2.024 -0.002 0.503 0.667 0.600 CB 1.222 16 residues pruned to eliminate duplicates Z: 7 3.470 1.725 0.602 0.281 0.500 0.500 C 1.313 Z: 12 4.548 1.447 0.617 0.188 0.727 0.364 O 1.172 7 residues pruned to eliminate duplicates Z: 20 9.867 1.774 0.232 0.508 0.895 0.421 CB 1.149 20 residues pruned to eliminate duplicates Z: 6 3.277 1.949 -0.024 0.302 0.800 0.600 CB 1.201 Z: 6 3.203 1.349 0.347 0.618 0.800 0.400 CB 0.881 6 residues pruned to eliminate duplicates Z: 26 17.478 1.887 0.386 0.566 0.880 0.480 CB 1.424 22 residues pruned to eliminate duplicates Z: 13 6.155 2.037 0.022 0.445 0.750 0.583 CB 1.204 13 residues pruned to eliminate duplicates Z: 11 2.194 1.800 0.675 0.166 0.400 0.200 CB 0.864 Z: 18 12.297 1.996 0.260 0.393 0.882 0.412 CB 1.505 18 residues pruned to eliminate duplicates Z: 11 2.925 1.762 0.124 0.083 0.800 0.300 CB 1.001 11 residues pruned to eliminate duplicates Z: 6 5.338 1.406 0.607 0.484 1.000 0.400 CA 1.073 Z: 6 3.076 1.900 -0.268 0.360 0.800 0.400 CB 1.438 Z: 8 3.204 1.677 0.165 0.207 0.714 0.429 N 1.227 Z: 9 7.621 2.098 0.059 0.452 0.875 0.375 CB 1.457 9 residues pruned to eliminate duplicates Z: 7 6.162 1.694 1.089 0.856 1.000 1.000 CB 0.524 7 residues pruned to eliminate duplicates Z: 19 6.894 2.007 0.314 0.254 0.833 0.333 CB 0.980 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 5.182 1.826 0.049 0.473 0.778 0.556 CB 1.191 10 residues pruned to eliminate duplicates Z: 8 9.678 2.092 0.393 0.535 0.857 0.571 CB 1.414 9 residues pruned to eliminate duplicates Z: 6 3.825 1.526 0.814 0.376 0.800 0.600 CA 0.882 Z: 7 5.143 1.899 0.414 0.340 0.833 0.500 CB 1.117 Z: 6 2.537 1.570 0.365 0.170 0.600 0.200 N 1.317 7 residues pruned to eliminate duplicates Z: 14 12.060 1.974 0.366 0.721 1.000 0.769 CB 1.016 14 residues pruned to eliminate duplicates Z: 17 17.093 2.215 0.365 0.522 0.938 0.562 CB 1.474 17 residues pruned to eliminate duplicates Z: 12 14.383 2.038 0.470 0.877 0.909 0.727 CB 1.157 12 residues pruned to eliminate duplicates Z: 18 12.608 2.086 0.418 0.466 0.824 0.529 CB 1.299 18 residues pruned to eliminate duplicates Z: 13 11.692 2.188 0.341 0.565 0.833 0.500 CB 1.296 19 residues pruned to eliminate duplicates Z: 19 12.399 2.158 0.285 0.415 0.833 0.333 CB 1.382 19 residues pruned to eliminate duplicates Z: 18 17.973 2.158 0.560 0.510 0.882 0.353 CB 1.453 18 residues pruned to eliminate duplicates Z: 19 18.592 2.156 0.561 0.494 0.889 0.556 CB 1.473 19 residues pruned to eliminate duplicates Z: 18 17.659 2.212 0.527 0.507 0.824 0.588 CB 1.529 18 residues pruned to eliminate duplicates Z: 17 18.077 2.220 0.514 0.534 0.875 0.562 CB 1.485 17 residues pruned to eliminate duplicates Z: 17 18.484 2.221 0.442 0.539 0.938 0.500 CB 1.481 17 residues pruned to eliminate duplicates Z: 18 17.933 2.204 0.323 0.533 1.000 0.529 CB 1.443 18 residues pruned to eliminate duplicates Z: 19 17.293 2.166 0.408 0.466 0.944 0.556 CB 1.465 19 residues pruned to eliminate duplicates Z: 18 17.112 2.190 0.434 0.554 0.824 0.588 CB 1.523 18 residues pruned to eliminate duplicates Z: 18 19.512 2.199 0.580 0.567 0.941 0.647 CB 1.356 19 residues pruned to eliminate duplicates Z: 6 9.557 1.890 0.662 0.779 1.000 0.400 CB 1.064 6 residues pruned to eliminate duplicates Z: 10 7.752 1.675 0.338 0.690 1.000 0.778 CB 0.968 10 residues pruned to eliminate duplicates Z: 22 18.272 2.042 0.246 0.647 0.952 0.619 CB 1.434 22 residues pruned to eliminate duplicates Z: 22 19.787 2.068 0.305 0.622 1.000 0.571 CB 1.426 22 residues pruned to eliminate duplicates Z: 13 16.955 1.881 0.403 0.852 1.000 0.917 CB 1.372 13 residues pruned to eliminate duplicates Z: 22 18.804 2.077 0.277 0.678 0.905 0.619 CB 1.452 22 residues pruned to eliminate duplicates Z: 20 17.468 2.056 0.492 0.603 0.895 0.579 CB 1.324 20 residues pruned to eliminate duplicates Z: 12 12.888 1.910 0.225 0.852 0.909 0.818 CB 1.352 12 residues pruned to eliminate duplicates Z: 28 19.336 1.872 0.478 0.553 0.963 0.519 CB 1.326 27 residues pruned to eliminate duplicates Z: 12 8.533 1.901 0.308 0.784 0.727 0.545 CB 1.108 12 residues pruned to eliminate duplicates Z: 22 19.446 2.050 0.434 0.646 0.905 0.571 CB 1.393 22 residues pruned to eliminate duplicates Z: 22 16.920 1.992 0.434 0.615 0.905 0.524 CB 1.281 22 residues pruned to eliminate duplicates Z: 17 14.121 1.954 0.579 0.513 0.875 0.312 CB 1.291 17 residues pruned to eliminate duplicates Z: 20 20.195 2.065 0.542 0.630 0.895 0.474 CB 1.439 20 residues pruned to eliminate duplicates Z: 20 21.089 2.090 0.504 0.633 0.947 0.579 CB 1.435 21 residues pruned to eliminate duplicates Z: 6 3.690 1.491 0.924 0.286 0.800 0.200 N 0.914 6 residues pruned to eliminate duplicates Z: 13 9.319 2.053 0.258 0.511 0.667 0.333 CB 1.546 13 residues pruned to eliminate duplicates Z: 6 3.768 1.998 0.413 0.292 0.600 0.400 CB 1.255 6 residues pruned to eliminate duplicates Z: 13 17.289 2.267 0.396 0.576 1.000 0.583 CB 1.466 18 residues pruned to eliminate duplicates Z: 7 10.171 2.018 0.544 0.861 1.000 1.000 CB 0.979 7 residues pruned to eliminate duplicates Z: 10 11.372 1.874 0.547 0.593 0.889 0.444 CB 1.347 8 residues pruned to eliminate duplicates Z: 7 14.261 2.244 0.503 0.585 1.000 0.667 CB 1.592 7 residues pruned to eliminate duplicates Z: 23 11.964 2.068 0.127 0.445 0.909 0.500 CB 1.274 52 residues pruned to eliminate duplicates Z: 15 8.720 2.124 0.027 0.413 0.929 0.500 CB 1.261 Z: 10 6.717 2.062 0.264 0.444 0.778 0.444 CB 1.170 10 residues pruned to eliminate duplicates Z: 17 8.553 2.080 0.234 0.424 0.688 0.500 CB 1.312 18 residues pruned to eliminate duplicates Z: 6 7.893 1.967 0.367 0.371 1.000 0.600 CB 1.507 6 residues pruned to eliminate duplicates Z: 28 13.089 2.087 0.315 0.372 0.889 0.519 CB 1.184 28 residues pruned to eliminate duplicates Z: 17 12.315 2.206 0.123 0.457 0.938 0.438 CB 1.385 17 residues pruned to eliminate duplicates Z: 27 13.592 2.136 0.261 0.412 0.846 0.615 CB 1.283 27 residues pruned to eliminate duplicates Z: 8 9.531 1.884 0.475 0.404 1.000 0.857 CB 1.434 8 residues pruned to eliminate duplicates Z: 29 16.124 2.149 0.378 0.380 0.857 0.500 CB 1.364 31 residues pruned to eliminate duplicates Z: 7 7.461 1.890 0.552 0.507 1.000 0.500 CA 1.031 7 residues pruned to eliminate duplicates Z: 26 16.531 2.206 0.377 0.431 1.000 0.560 CB 1.169 26 residues pruned to eliminate duplicates Z: 30 12.765 2.150 0.323 0.351 0.793 0.552 CB 1.234 30 residues pruned to eliminate duplicates Z: 27 15.612 2.139 0.492 0.410 0.885 0.577 CB 1.192 27 residues pruned to eliminate duplicates Z: 30 14.146 2.130 0.340 0.346 0.897 0.552 CB 1.213 30 residues pruned to eliminate duplicates Z: 26 17.569 2.222 0.408 0.441 0.960 0.640 CB 1.244 26 residues pruned to eliminate duplicates Z: 6 9.694 1.704 0.660 0.659 1.000 0.200 CA 1.322 6 residues pruned to eliminate duplicates Z: 30 13.708 2.132 0.301 0.412 0.897 0.448 CB 1.122 30 residues pruned to eliminate duplicates Z: 10 15.298 1.920 0.588 0.583 1.000 0.556 CB 1.545 9 residues pruned to eliminate duplicates 116 residues left after pruning, divided into chains as follows: A: 6 B: 10 C: 18 D: 26 E: 13 F: 13 G: 24 H: 6 CC for partial structure against native data = 16.46 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.721, Connect. = 0.780 for dens.mod. cycle 1 = 0.300, Contrast = 0.811, Connect. = 0.793 for dens.mod. cycle 2 = 0.300, Contrast = 0.916, Connect. = 0.809 for dens.mod. cycle 3 = 0.300, Contrast = 0.918, Connect. = 0.810 for dens.mod. cycle 4 = 0.300, Contrast = 0.917, Connect. = 0.811 for dens.mod. cycle 5 = 0.300, Contrast = 0.912, Connect. = 0.813 for dens.mod. cycle 6 = 0.300, Contrast = 0.908, Connect. = 0.813 for dens.mod. cycle 7 = 0.300, Contrast = 0.903, Connect. = 0.815 for dens.mod. cycle 8 = 0.300, Contrast = 0.899, Connect. = 0.816 for dens.mod. cycle 9 = 0.300, Contrast = 0.895, Connect. = 0.816 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 937 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 202 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 4.662 1.806 0.304 0.245 0.833 0.833 O 1.301 B: 13 15.942 2.318 0.387 0.528 0.917 0.583 CB 1.519 C: 14 12.938 2.213 0.565 0.518 0.769 0.615 CB 1.323 14 residues pruned to eliminate duplicates D: 24 15.657 1.996 0.444 0.557 0.826 0.261 CB 1.298 E: 6 4.143 1.765 0.398 0.296 0.800 0.600 CB 1.179 5 residues pruned to eliminate duplicates F: 6 7.605 1.704 0.630 0.713 1.000 0.600 CB 1.010 G: 8 5.334 1.975 0.049 0.470 1.000 0.571 CB 1.004 H: 6 5.914 1.795 0.563 0.842 0.800 0.800 CB 0.878 6 residues pruned to eliminate duplicates I: 15 12.724 2.314 0.179 0.493 0.929 0.643 CB 1.351 J: 13 5.768 1.661 0.181 0.425 0.833 0.333 CB 1.101 K: 18 9.357 2.117 0.281 0.365 0.882 0.529 CB 1.096 15 residues pruned to eliminate duplicates L: 16 10.289 2.123 0.297 0.475 0.733 0.467 CB 1.350 M: 19 13.537 2.236 0.218 0.439 0.889 0.611 CB 1.403 17 residues pruned to eliminate duplicates N: 14 13.904 2.222 0.298 0.641 0.923 0.615 CB 1.269 13 residues pruned to eliminate duplicates O: 13 9.753 2.216 0.022 0.491 0.833 0.667 CB 1.505 13 residues pruned to eliminate duplicates P: 11 12.833 2.072 0.404 0.859 1.000 0.800 CB 1.027 Q: 14 9.944 2.213 0.265 0.370 0.692 0.462 CB 1.636 14 residues pruned to eliminate duplicates R: 25 13.101 2.118 0.406 0.398 0.833 0.583 CB 1.200 20 residues pruned to eliminate duplicates S: 12 3.891 1.738 0.162 0.423 0.818 0.727 CB 0.770 T: 28 14.630 2.167 0.190 0.420 0.926 0.630 CB 1.281 25 residues pruned to eliminate duplicates U: 7 3.997 1.754 0.388 0.529 0.667 0.500 CB 0.977 V: 11 10.765 2.049 0.428 0.584 0.900 0.700 CB 1.193 W: 6 11.151 1.960 0.470 0.657 1.000 0.600 CB 1.496 X: 6 5.125 1.553 0.419 0.669 1.000 0.800 CB 0.890 Y: 23 7.371 1.825 0.210 0.442 0.682 0.409 CB 1.108 9 residues pruned to eliminate duplicates Z: 12 14.594 2.239 0.486 0.552 0.909 0.727 CB 1.383 13 residues pruned to eliminate duplicates Z: 12 10.503 1.974 0.410 0.920 0.909 0.909 CB 0.882 12 residues pruned to eliminate duplicates Z: 12 15.932 1.921 0.701 0.865 1.000 0.727 CB 1.077 12 residues pruned to eliminate duplicates Z: 8 8.236 1.759 0.276 0.597 0.857 0.429 CB 1.475 11 residues pruned to eliminate duplicates Z: 13 16.176 2.240 0.433 0.565 1.000 0.750 CB 1.366 13 residues pruned to eliminate duplicates Z: 6 8.466 1.745 0.304 0.814 1.000 0.800 N 1.266 Z: 13 17.703 1.810 0.572 0.886 1.000 0.833 CB 1.296 13 residues pruned to eliminate duplicates Z: 10 10.016 2.095 0.235 0.884 0.889 0.778 CB 1.049 10 residues pruned to eliminate duplicates Z: 7 2.129 1.835 0.699 0.805 0.833 0.667 CB 0.256 Z: 25 15.218 2.219 0.181 0.405 0.958 0.583 CB 1.367 25 residues pruned to eliminate duplicates Z: 13 16.123 1.945 0.317 0.890 1.000 0.917 CB 1.308 13 residues pruned to eliminate duplicates Z: 20 6.705 1.912 0.438 0.280 0.632 0.316 CB 1.135 15 residues pruned to eliminate duplicates Z: 26 19.812 2.051 0.491 0.539 0.840 0.480 CB 1.484 24 residues pruned to eliminate duplicates Z: 13 7.931 1.933 0.325 0.331 0.917 0.250 CB 1.174 13 residues pruned to eliminate duplicates Z: 8 4.995 1.782 0.206 0.468 0.857 0.714 CB 1.058 Z: 8 5.660 1.969 0.075 0.499 0.714 0.571 CB 1.418 8 residues pruned to eliminate duplicates Z: 21 11.255 1.963 0.317 0.339 0.850 0.500 CB 1.365 35 residues pruned to eliminate duplicates Z: 6 9.740 1.695 0.429 0.835 1.000 1.000 N 1.347 6 residues pruned to eliminate duplicates Z: 6 4.520 1.678 0.174 0.602 0.800 0.600 O 1.164 6 residues pruned to eliminate duplicates Z: 26 11.759 2.080 0.207 0.396 0.880 0.600 CB 1.188 26 residues pruned to eliminate duplicates Z: 13 15.304 1.932 0.344 0.848 0.917 0.667 CB 1.378 13 residues pruned to eliminate duplicates Z: 10 5.416 1.763 0.135 0.327 1.000 0.222 CB 1.091 6 1.841 1.637 0.037 0.555 0.600 0.600 CB 0.766 ? Z: 13 17.698 1.952 0.379 0.837 1.000 0.667 CB 1.420 13 residues pruned to eliminate duplicates Z: 9 4.907 1.514 0.412 0.333 1.000 0.375 CB 0.975 Z: 7 7.212 1.994 0.501 0.707 0.667 0.500 N 1.222 Z: 9 10.835 2.109 0.637 0.806 0.875 0.625 CB 0.971 10 residues pruned to eliminate duplicates Z: 6 2.847 1.622 0.008 0.312 1.000 0.400 CB 0.959 6 residues pruned to eliminate duplicates Z: 13 17.117 1.893 0.432 0.820 1.000 0.750 CB 1.381 13 residues pruned to eliminate duplicates Z: 9 5.939 1.889 0.334 0.418 0.875 0.500 CB 1.037 16 residues pruned to eliminate duplicates Z: 6 4.685 1.891 0.468 0.817 0.800 0.800 CB 0.716 Z: 6 7.063 1.817 0.192 0.726 1.000 1.000 N 1.189 6 residues pruned to eliminate duplicates Z: 23 11.561 2.156 0.134 0.420 0.909 0.500 CB 1.205 23 residues pruned to eliminate duplicates Z: 21 12.451 1.875 0.471 0.559 0.750 0.350 CB 1.271 21 residues pruned to eliminate duplicates Z: 6 3.111 1.439 0.563 0.284 0.800 0.400 CB 0.986 Z: 12 9.683 2.177 0.127 0.552 1.000 0.545 CB 1.131 12 residues pruned to eliminate duplicates Z: 12 3.117 1.635 0.343 0.156 0.727 0.182 CB 0.897 Z: 7 4.149 1.255 0.499 0.572 0.833 0.667 CB 1.008 Z: 7 4.182 1.604 0.992 0.529 0.667 0.667 CB 0.779 7 residues pruned to eliminate duplicates Z: 6 11.355 1.897 0.485 0.627 1.000 1.000 N 1.599 Z: 11 10.251 2.254 0.437 0.520 1.000 0.600 CB 0.981 11 residues pruned to eliminate duplicates Z: 8 12.482 2.076 0.279 0.900 1.000 1.000 CB 1.269 9 residues pruned to eliminate duplicates Z: 10 14.667 1.806 1.004 0.823 0.889 0.889 CB 1.148 10 residues pruned to eliminate duplicates Z: 6 3.223 2.069 -0.087 0.698 1.000 0.800 CB 0.637 Z: 19 13.611 2.252 0.119 0.498 0.889 0.667 CB 1.435 19 residues pruned to eliminate duplicates Z: 15 4.991 1.585 0.343 0.279 0.786 0.214 CB 1.024 Z: 6 2.982 1.843 0.363 0.100 0.800 0.200 CB 1.106 Z: 6 4.566 1.830 0.573 0.853 1.000 0.800 CB 0.524 7 residues pruned to eliminate duplicates Z: 9 4.836 1.823 0.394 0.281 0.750 0.500 CB 1.149 Using tripeptides from previous cycle as seeds Z: 7 14.448 1.900 0.542 0.736 1.000 0.833 CA 1.629 14 residues pruned to eliminate duplicates Z: 6 3.983 1.659 0.067 0.357 0.800 0.600 O 1.468 6 residues pruned to eliminate duplicates Z: 7 8.037 1.867 0.435 0.664 0.833 0.833 N 1.263 6 residues pruned to eliminate duplicates Z: 6 3.599 1.717 0.564 0.274 0.800 0.400 CB 0.968 6 residues pruned to eliminate duplicates Z: 7 6.711 2.053 0.523 0.494 0.667 0.667 CB 1.322 7 residues pruned to eliminate duplicates Z: 14 5.963 1.669 0.159 0.358 0.846 0.538 N 1.177 14 residues pruned to eliminate duplicates Z: 10 6.866 1.910 0.417 0.416 0.778 0.556 CB 1.186 9 residues pruned to eliminate duplicates Z: 12 11.861 2.014 0.185 0.845 1.000 0.818 CB 1.113 9 residues pruned to eliminate duplicates Z: 11 11.325 2.075 0.145 0.719 0.900 0.500 CB 1.373 12 residues pruned to eliminate duplicates Z: 12 14.559 2.029 0.584 0.904 0.909 0.818 CB 1.070 10 residues pruned to eliminate duplicates Z: 11 11.189 2.104 0.305 0.887 0.900 0.800 CB 1.032 11 residues pruned to eliminate duplicates Z: 18 16.344 2.126 0.507 0.496 0.941 0.588 CB 1.319 19 residues pruned to eliminate duplicates Z: 13 11.301 1.936 0.337 0.849 1.000 0.750 CB 0.934 13 residues pruned to eliminate duplicates Z: 16 9.691 1.992 0.544 0.490 0.800 0.600 CB 1.027 16 residues pruned to eliminate duplicates Z: 15 17.986 2.205 0.421 0.582 1.000 0.500 CB 1.418 15 residues pruned to eliminate duplicates Z: 18 11.948 2.137 0.325 0.469 0.882 0.647 CB 1.197 18 residues pruned to eliminate duplicates Z: 18 15.594 2.142 0.412 0.563 0.941 0.647 CB 1.250 18 residues pruned to eliminate duplicates Z: 9 14.840 1.791 0.891 0.583 1.000 0.875 CB 1.430 8 residues pruned to eliminate duplicates Z: 9 15.085 1.868 0.811 0.524 1.000 0.625 CB 1.541 9 residues pruned to eliminate duplicates Z: 18 13.922 2.129 0.436 0.496 0.941 0.706 CB 1.178 18 residues pruned to eliminate duplicates Z: 18 15.759 2.134 0.505 0.551 0.941 0.529 CB 1.203 18 residues pruned to eliminate duplicates Z: 17 14.524 2.132 0.496 0.532 0.938 0.688 CB 1.177 17 residues pruned to eliminate duplicates Z: 26 16.752 2.038 0.283 0.572 0.800 0.520 CB 1.495 26 residues pruned to eliminate duplicates Z: 15 9.447 1.789 0.301 0.584 0.929 0.714 CB 1.077 15 residues pruned to eliminate duplicates Z: 12 7.509 1.862 0.379 0.478 0.727 0.455 CB 1.240 12 residues pruned to eliminate duplicates Z: 27 18.254 2.047 0.264 0.512 0.923 0.538 CB 1.480 27 residues pruned to eliminate duplicates Z: 23 15.527 1.966 0.315 0.552 0.909 0.682 CB 1.338 23 residues pruned to eliminate duplicates Z: 22 21.804 2.069 0.414 0.636 0.952 0.667 CB 1.503 23 residues pruned to eliminate duplicates Z: 12 18.641 1.900 0.619 0.893 1.000 0.818 CB 1.313 12 residues pruned to eliminate duplicates Z: 13 12.881 1.711 0.699 0.623 0.833 0.500 N 1.367 14 residues pruned to eliminate duplicates Z: 13 19.560 1.936 0.619 0.872 1.000 0.750 CB 1.313 13 residues pruned to eliminate duplicates Z: 18 15.932 1.990 0.588 0.593 0.824 0.706 CB 1.358 17 residues pruned to eliminate duplicates Z: 13 14.601 1.952 0.495 0.830 0.833 0.667 CB 1.304 13 residues pruned to eliminate duplicates Z: 24 21.927 2.034 0.510 0.596 0.913 0.522 CB 1.488 23 residues pruned to eliminate duplicates Z: 12 15.223 1.952 0.608 0.854 0.909 0.636 CB 1.188 12 residues pruned to eliminate duplicates Z: 26 20.597 2.035 0.415 0.568 0.920 0.560 CB 1.456 26 residues pruned to eliminate duplicates Z: 14 16.359 2.016 0.619 0.673 0.923 0.462 CB 1.284 14 residues pruned to eliminate duplicates Z: 24 21.990 2.032 0.518 0.568 0.957 0.391 CB 1.455 24 residues pruned to eliminate duplicates Z: 6 5.960 1.642 0.611 0.203 1.000 0.400 CA 1.434 5 residues pruned to eliminate duplicates Z: 6 7.668 2.007 0.170 0.451 1.000 1.000 CB 1.535 6 residues pruned to eliminate duplicates Z: 14 13.751 2.241 0.330 0.521 0.923 0.538 CB 1.357 14 residues pruned to eliminate duplicates Z: 6 5.106 1.856 0.240 0.282 1.000 0.400 N 1.268 6 residues pruned to eliminate duplicates Z: 13 17.122 2.332 0.418 0.582 0.917 0.750 CB 1.508 13 residues pruned to eliminate duplicates Z: 7 6.124 1.976 0.139 0.594 0.833 0.500 CB 1.219 7 residues pruned to eliminate duplicates Z: 19 9.904 2.088 0.268 0.335 0.889 0.444 CB 1.188 19 residues pruned to eliminate duplicates Z: 14 9.591 2.163 0.123 0.428 0.923 0.462 CB 1.278 14 residues pruned to eliminate duplicates Z: 16 11.354 2.127 0.285 0.377 0.933 0.533 CB 1.310 18 residues pruned to eliminate duplicates Z: 8 10.535 2.033 0.636 0.433 1.000 0.143 CB 1.282 8 residues pruned to eliminate duplicates Z: 17 12.182 2.169 0.401 0.351 0.938 0.500 CB 1.257 16 residues pruned to eliminate duplicates Z: 10 6.264 2.006 0.178 0.315 0.778 0.333 CB 1.395 10 residues pruned to eliminate duplicates Z: 15 9.991 2.204 0.463 0.362 0.714 0.429 N 1.345 15 residues pruned to eliminate duplicates Z: 19 10.014 2.132 0.232 0.338 0.833 0.444 CB 1.287 19 residues pruned to eliminate duplicates Z: 15 11.739 2.180 0.378 0.434 0.786 0.643 CB 1.424 15 residues pruned to eliminate duplicates Z: 15 13.364 2.226 0.321 0.452 0.929 0.571 CB 1.373 15 residues pruned to eliminate duplicates Z: 25 12.717 2.128 0.238 0.350 0.875 0.458 CB 1.325 25 residues pruned to eliminate duplicates 6 1.264 1.924 0.182 0.172 0.400 0.200 N 0.925 ? Z: 18 13.854 2.219 0.246 0.459 0.882 0.706 CB 1.436 18 residues pruned to eliminate duplicates Z: 23 11.932 2.049 0.306 0.336 0.818 0.500 CB 1.391 23 residues pruned to eliminate duplicates Z: 35 20.637 2.182 0.393 0.407 0.882 0.529 CB 1.455 52 residues pruned to eliminate duplicates Z: 8 9.296 1.829 0.951 0.548 1.000 0.429 CB 0.939 8 residues pruned to eliminate duplicates Z: 19 14.022 2.187 0.428 0.395 0.889 0.611 CB 1.330 19 residues pruned to eliminate duplicates Z: 22 15.561 2.166 0.389 0.401 0.857 0.476 CB 1.461 22 residues pruned to eliminate duplicates Z: 29 13.350 2.158 0.181 0.389 0.821 0.500 CB 1.355 29 residues pruned to eliminate duplicates Z: 19 13.565 2.136 0.288 0.420 0.889 0.611 CB 1.421 19 residues pruned to eliminate duplicates Z: 23 12.735 1.998 0.298 0.407 0.909 0.545 CB 1.270 23 residues pruned to eliminate duplicates Z: 25 15.427 2.234 0.282 0.386 0.917 0.500 CB 1.353 25 residues pruned to eliminate duplicates Z: 26 15.347 2.249 0.231 0.396 0.880 0.600 CB 1.406 26 residues pruned to eliminate duplicates Z: 27 15.290 2.191 0.362 0.373 0.885 0.577 CB 1.301 27 residues pruned to eliminate duplicates Z: 23 14.826 2.215 0.309 0.402 0.955 0.636 CB 1.266 23 residues pruned to eliminate duplicates Z: 29 15.093 2.145 0.297 0.381 0.893 0.607 CB 1.304 29 residues pruned to eliminate duplicates Z: 28 15.271 2.202 0.325 0.363 0.852 0.556 CB 1.370 28 residues pruned to eliminate duplicates Z: 8 5.155 1.664 0.633 0.238 0.714 0.286 CB 1.361 6 residues pruned to eliminate duplicates 121 residues left after pruning, divided into chains as follows: A: 6 B: 11 C: 19 D: 27 E: 13 F: 39 G: 6 CC for partial structure against native data = 16.45 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.717, Connect. = 0.784 for dens.mod. cycle 1 = 0.300, Contrast = 0.804, Connect. = 0.794 for dens.mod. cycle 2 = 0.300, Contrast = 0.907, Connect. = 0.811 for dens.mod. cycle 3 = 0.300, Contrast = 0.908, Connect. = 0.811 for dens.mod. cycle 4 = 0.300, Contrast = 0.907, Connect. = 0.812 for dens.mod. cycle 5 = 0.300, Contrast = 0.901, Connect. = 0.813 for dens.mod. cycle 6 = 0.300, Contrast = 0.896, Connect. = 0.814 for dens.mod. cycle 7 = 0.300, Contrast = 0.891, Connect. = 0.815 for dens.mod. cycle 8 = 0.300, Contrast = 0.888, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.884, Connect. = 0.816 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 940 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 204 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 3.913 1.666 0.207 0.294 0.800 0.600 O 1.369 B: 14 11.667 2.189 0.485 0.560 0.846 0.615 CB 1.110 C: 7 4.024 1.521 0.274 0.239 1.000 0.667 CB 1.146 6 residues pruned to eliminate duplicates D: 11 11.712 2.248 0.299 0.541 0.900 0.600 CB 1.354 11 residues pruned to eliminate duplicates E: 7 5.937 1.759 0.087 0.549 0.833 0.833 C 1.451 6 residues pruned to eliminate duplicates F: 20 18.175 2.066 0.396 0.590 0.895 0.368 CB 1.482 G: 24 12.173 2.252 -0.013 0.451 0.826 0.565 CB 1.454 H: 22 13.884 1.966 0.401 0.558 0.857 0.571 CB 1.212 22 residues pruned to eliminate duplicates I: 12 19.424 2.288 0.663 0.684 1.000 0.818 CB 1.301 14 residues pruned to eliminate duplicates J: 9 6.803 1.955 0.089 0.409 0.875 0.500 CB 1.420 K: 20 17.121 2.070 0.377 0.560 0.895 0.316 CB 1.452 20 residues pruned to eliminate duplicates L: 24 15.659 2.233 0.269 0.411 0.913 0.739 CB 1.384 21 residues pruned to eliminate duplicates M: 28 10.138 2.031 0.171 0.295 0.741 0.519 CB 1.393 28 residues pruned to eliminate duplicates N: 28 11.379 2.123 0.102 0.312 0.852 0.296 CB 1.353 28 residues pruned to eliminate duplicates O: 13 14.123 2.308 0.398 0.562 0.833 0.667 CB 1.427 13 residues pruned to eliminate duplicates P: 10 14.252 2.095 0.355 0.837 1.000 0.667 CB 1.252 Q: 11 7.407 1.997 0.237 0.516 0.800 0.500 CB 1.167 11 residues pruned to eliminate duplicates R: 8 9.320 1.901 0.352 0.502 0.857 0.571 N 1.596 9 residues pruned to eliminate duplicates S: 6 5.571 1.976 0.149 0.727 0.800 0.600 CB 1.118 T: 10 5.844 1.870 0.126 0.436 0.778 0.556 N 1.271 7 residues pruned to eliminate duplicates U: 10 3.424 1.747 0.256 0.252 0.444 0.444 CB 1.556 V: 13 13.958 1.951 0.347 0.888 1.000 0.833 CB 1.105 10 residues pruned to eliminate duplicates W: 26 17.752 1.922 0.493 0.528 0.880 0.400 CB 1.367 21 residues pruned to eliminate duplicates X: 18 18.261 2.097 0.350 0.578 0.941 0.588 CB 1.543 18 residues pruned to eliminate duplicates Y: 6 10.378 1.908 0.770 0.772 1.000 0.600 CB 1.080 Z: 13 16.120 2.254 0.358 0.615 1.000 0.917 CB 1.364 13 residues pruned to eliminate duplicates Z: 6 6.781 1.844 0.561 0.755 1.000 0.400 CB 0.839 6 residues pruned to eliminate duplicates Z: 17 7.401 2.033 0.135 0.368 0.688 0.438 CB 1.345 10 residues pruned to eliminate duplicates Z: 10 9.195 2.102 0.220 0.440 0.889 0.444 CB 1.430 10 residues pruned to eliminate duplicates Z: 12 10.634 1.962 0.423 0.805 0.818 0.636 CB 1.076 12 residues pruned to eliminate duplicates Z: 11 10.151 1.937 0.118 0.792 0.900 0.800 CB 1.275 11 residues pruned to eliminate duplicates Z: 6 4.299 1.718 0.482 0.361 0.800 0.200 CB 1.096 Z: 20 12.844 2.231 0.359 0.431 0.789 0.684 CB 1.323 20 residues pruned to eliminate duplicates Z: 12 5.978 1.863 0.339 0.328 0.727 0.273 CB 1.200 12 residues pruned to eliminate duplicates Z: 9 10.588 1.646 0.681 0.589 0.875 0.625 CB 1.421 6 residues pruned to eliminate duplicates Z: 12 15.151 1.989 0.426 0.884 1.000 0.909 CB 1.164 12 residues pruned to eliminate duplicates Z: 9 9.982 1.767 0.892 0.734 1.000 0.750 CB 0.855 11 residues pruned to eliminate duplicates Z: 11 11.933 1.837 0.881 0.782 0.800 0.500 CB 1.065 11 residues pruned to eliminate duplicates Z: 7 7.878 1.740 0.568 0.755 1.000 0.500 CB 0.939 7 residues pruned to eliminate duplicates Z: 13 14.765 1.766 0.573 0.904 0.917 0.750 CB 1.193 13 residues pruned to eliminate duplicates Z: 15 17.611 2.087 0.399 0.636 0.929 0.643 CB 1.528 15 residues pruned to eliminate duplicates Z: 8 6.212 1.946 0.236 0.566 0.714 0.429 N 1.282 8 residues pruned to eliminate duplicates Z: 21 13.961 2.241 0.385 0.383 0.800 0.500 CB 1.424 21 residues pruned to eliminate duplicates Z: 12 14.777 1.924 0.670 0.867 0.818 0.727 CB 1.240 12 residues pruned to eliminate duplicates Z: 24 14.013 2.156 0.262 0.441 0.870 0.739 CB 1.312 24 residues pruned to eliminate duplicates Z: 6 4.364 1.731 0.065 0.468 0.800 0.600 N 1.367 Z: 6 5.041 1.791 0.694 0.862 1.000 1.000 CB 0.546 Z: 16 9.959 2.016 0.408 0.517 0.867 0.467 CB 1.028 19 residues pruned to eliminate duplicates Z: 12 12.324 1.965 0.246 0.875 1.000 0.818 CB 1.104 12 residues pruned to eliminate duplicates Z: 6 4.180 1.586 0.281 0.384 1.000 0.600 CB 1.041 Z: 6 3.257 1.593 0.318 0.357 1.000 0.400 CB 0.809 6 residues pruned to eliminate duplicates Z: 6 2.938 1.636 0.455 0.298 0.800 0.400 N 0.865 Z: 28 13.510 1.926 0.372 0.483 0.741 0.481 CB 1.352 28 residues pruned to eliminate duplicates 6 1.648 1.801 0.286 0.481 0.800 0.400 CB 0.405 ? Z: 13 8.104 2.205 0.255 0.362 0.750 0.417 CB 1.307 14 residues pruned to eliminate duplicates Z: 27 18.794 1.990 0.442 0.502 0.885 0.577 CB 1.449 27 residues pruned to eliminate duplicates Z: 17 8.102 2.108 0.017 0.408 0.750 0.625 CB 1.387 15 residues pruned to eliminate duplicates Z: 6 3.586 1.579 0.368 0.470 0.800 0.600 CB 0.958 Z: 11 11.687 1.997 0.095 0.879 1.000 0.800 CB 1.226 11 residues pruned to eliminate duplicates Z: 6 6.379 2.053 0.199 0.719 0.800 0.600 CB 1.188 8 residues pruned to eliminate duplicates Z: 11 13.976 1.956 0.594 0.873 0.900 0.700 CB 1.147 11 residues pruned to eliminate duplicates Z: 11 8.808 2.126 0.359 0.487 0.800 0.600 CB 1.221 11 residues pruned to eliminate duplicates Z: 13 15.221 2.206 0.422 0.618 1.000 0.833 CB 1.253 13 residues pruned to eliminate duplicates Z: 18 7.160 1.807 0.328 0.285 0.765 0.412 CB 1.205 19 residues pruned to eliminate duplicates Z: 6 3.762 1.855 0.217 0.452 0.800 0.200 CB 0.978 Z: 12 15.167 1.951 0.477 0.804 1.000 0.636 CB 1.217 12 residues pruned to eliminate duplicates Z: 17 9.858 1.952 0.268 0.503 0.875 0.375 CB 1.135 13 residues pruned to eliminate duplicates 6 0.728 1.363 0.221 0.352 0.600 0.400 CB 0.382 ? Z: 12 21.377 1.876 0.933 0.899 1.000 0.818 CB 1.271 12 residues pruned to eliminate duplicates 6 1.467 1.265 0.695 0.264 0.600 0.600 CB 0.667 ? Z: 8 2.630 1.378 0.103 0.317 0.714 0.571 CB 1.121 Z: 12 16.188 2.269 0.510 0.656 1.000 0.909 CB 1.232 12 residues pruned to eliminate duplicates Z: 6 2.487 1.233 0.670 0.579 0.800 0.400 CB 0.626 Z: 12 11.329 1.870 0.941 0.808 0.727 0.455 CB 0.989 12 residues pruned to eliminate duplicates Z: 9 5.700 1.809 0.633 0.348 0.625 0.500 CB 1.287 Z: 22 13.609 2.171 0.239 0.449 0.857 0.381 CB 1.358 22 residues pruned to eliminate duplicates Z: 7 3.694 1.550 0.268 0.347 1.000 0.667 CB 0.906 6 residues pruned to eliminate duplicates Z: 8 5.924 1.801 0.418 0.386 0.714 0.286 CB 1.386 Z: 10 2.573 1.385 0.426 0.279 0.778 0.222 CB 0.716 Z: 10 5.410 1.934 0.141 0.326 1.000 0.222 CB 0.990 10 residues pruned to eliminate duplicates Z: 10 5.481 1.960 0.254 0.713 0.889 0.667 CB 0.689 10 residues pruned to eliminate duplicates 6 1.848 1.494 0.382 0.210 0.600 0.600 CB 0.940 ? Z: 9 3.880 1.750 0.100 0.568 0.875 0.500 CB 0.762 9 residues pruned to eliminate duplicates Z: 12 9.752 1.955 0.187 0.853 1.000 0.818 CB 0.937 12 residues pruned to eliminate duplicates 6 0.632 1.125 0.624 0.406 0.600 0.400 CB 0.285 ? Z: 6 5.059 1.726 0.010 0.578 1.000 0.600 CB 1.204 Z: 7 5.827 2.157 0.154 0.386 0.833 0.500 CB 1.294 7 residues pruned to eliminate duplicates Z: 7 7.965 1.827 0.274 0.637 1.000 0.667 N 1.229 Z: 8 3.719 1.711 0.187 0.387 0.857 0.857 CB 0.911 8 residues pruned to eliminate duplicates Z: 13 14.080 1.912 0.281 0.811 1.000 0.667 CB 1.265 13 residues pruned to eliminate duplicates Z: 9 5.518 1.565 0.577 0.288 0.875 0.250 O 1.147 Z: 13 4.370 1.951 0.194 0.347 0.750 0.417 CB 0.853 Using tripeptides from previous cycle as seeds Z: 8 8.858 1.874 0.423 0.442 0.857 0.571 CB 1.555 7 residues pruned to eliminate duplicates Z: 7 4.089 1.554 0.615 0.237 0.833 0.333 CB 1.083 7 residues pruned to eliminate duplicates Z: 8 4.726 1.873 0.024 0.453 0.714 0.286 CB 1.368 8 residues pruned to eliminate duplicates Z: 8 6.710 1.896 0.350 0.505 0.714 0.571 N 1.380 8 residues pruned to eliminate duplicates Z: 10 6.748 1.815 0.440 0.416 0.778 0.556 N 1.208 10 residues pruned to eliminate duplicates Z: 12 7.647 1.918 0.299 0.427 0.909 0.636 CB 1.098 12 residues pruned to eliminate duplicates Z: 10 9.816 1.962 0.322 0.488 1.000 0.556 CB 1.277 11 residues pruned to eliminate duplicates Z: 13 15.167 1.938 0.488 0.824 0.917 0.583 CB 1.251 13 residues pruned to eliminate duplicates Z: 12 12.709 2.051 0.335 0.786 0.909 0.545 CB 1.197 12 residues pruned to eliminate duplicates Z: 12 10.163 2.066 0.294 0.698 0.818 0.727 CB 1.169 12 residues pruned to eliminate duplicates Z: 12 11.636 2.080 0.320 0.681 0.909 0.455 CB 1.189 12 residues pruned to eliminate duplicates Z: 13 10.257 2.073 0.459 0.612 0.833 0.500 CB 1.057 13 residues pruned to eliminate duplicates Z: 19 16.154 2.056 0.594 0.533 0.833 0.500 CB 1.349 19 residues pruned to eliminate duplicates Z: 14 10.667 2.057 0.417 0.564 0.769 0.538 CB 1.241 14 residues pruned to eliminate duplicates Z: 16 11.659 1.983 0.480 0.536 0.867 0.333 CB 1.142 16 residues pruned to eliminate duplicates Z: 19 15.017 2.072 0.505 0.528 0.833 0.500 CB 1.325 19 residues pruned to eliminate duplicates Z: 17 13.592 2.121 0.465 0.478 0.875 0.562 CB 1.278 17 residues pruned to eliminate duplicates Z: 19 16.742 2.053 0.598 0.545 0.889 0.611 CB 1.295 19 residues pruned to eliminate duplicates Z: 18 16.601 2.119 0.456 0.547 0.941 0.647 CB 1.324 18 residues pruned to eliminate duplicates Z: 19 18.676 2.050 0.625 0.542 0.944 0.611 CB 1.342 19 residues pruned to eliminate duplicates Z: 20 13.942 1.992 0.560 0.504 0.842 0.526 CB 1.217 20 residues pruned to eliminate duplicates Z: 17 20.814 2.157 0.569 0.609 1.000 0.688 CB 1.386 18 residues pruned to eliminate duplicates Z: 6 10.948 1.855 0.642 0.844 1.000 0.800 CB 1.197 5 residues pruned to eliminate duplicates Z: 7 8.398 1.740 0.677 0.827 1.000 0.667 CB 0.886 7 residues pruned to eliminate duplicates Z: 15 16.842 1.824 0.640 0.735 1.000 0.714 CB 1.218 15 residues pruned to eliminate duplicates Z: 21 16.393 2.011 0.379 0.557 0.900 0.500 CB 1.389 19 residues pruned to eliminate duplicates Z: 13 18.998 1.943 0.511 0.894 1.000 0.750 CB 1.340 13 residues pruned to eliminate duplicates Z: 36 20.135 1.927 0.382 0.462 0.914 0.486 CB 1.453 34 residues pruned to eliminate duplicates Z: 13 18.094 1.958 0.475 0.898 1.000 0.917 CB 1.294 13 residues pruned to eliminate duplicates Z: 32 20.494 1.902 0.459 0.557 0.871 0.581 CB 1.441 34 residues pruned to eliminate duplicates Z: 12 13.643 1.633 0.638 0.878 0.909 0.727 CB 1.228 12 residues pruned to eliminate duplicates Z: 34 16.723 1.857 0.428 0.481 0.818 0.303 CB 1.368 34 residues pruned to eliminate duplicates Z: 23 19.585 1.982 0.466 0.543 0.909 0.682 CB 1.515 23 residues pruned to eliminate duplicates Z: 28 17.525 1.967 0.454 0.430 0.852 0.370 CB 1.489 28 residues pruned to eliminate duplicates Z: 20 19.489 2.072 0.470 0.554 0.947 0.684 CB 1.471 20 residues pruned to eliminate duplicates Z: 23 18.920 2.042 0.465 0.583 0.864 0.409 CB 1.442 23 residues pruned to eliminate duplicates Z: 22 16.963 1.962 0.499 0.532 0.905 0.524 CB 1.347 22 residues pruned to eliminate duplicates Z: 20 20.145 2.105 0.425 0.643 0.947 0.526 CB 1.423 20 residues pruned to eliminate duplicates Z: 27 18.407 2.019 0.398 0.522 0.923 0.423 CB 1.356 27 residues pruned to eliminate duplicates Z: 22 18.624 1.986 0.503 0.544 0.952 0.476 CB 1.369 22 residues pruned to eliminate duplicates Z: 30 18.396 1.946 0.406 0.478 0.931 0.483 CB 1.370 30 residues pruned to eliminate duplicates Z: 23 21.545 2.049 0.444 0.587 0.955 0.545 CB 1.496 23 residues pruned to eliminate duplicates Z: 26 21.168 2.058 0.465 0.506 0.920 0.360 CB 1.516 26 residues pruned to eliminate duplicates Z: 21 20.243 2.018 0.520 0.565 0.950 0.600 CB 1.458 21 residues pruned to eliminate duplicates Z: 19 21.034 2.111 0.530 0.597 0.944 0.500 CB 1.482 19 residues pruned to eliminate duplicates Z: 22 19.155 2.083 0.447 0.629 0.905 0.429 CB 1.358 22 residues pruned to eliminate duplicates Z: 25 17.617 1.944 0.493 0.537 0.875 0.458 CB 1.366 25 residues pruned to eliminate duplicates Z: 12 14.948 2.341 0.315 0.608 0.909 0.636 CB 1.454 12 residues pruned to eliminate duplicates Z: 10 9.830 2.162 0.308 0.534 0.889 0.667 CB 1.261 10 residues pruned to eliminate duplicates Z: 12 15.000 2.324 0.470 0.572 0.909 0.818 CB 1.358 12 residues pruned to eliminate duplicates Z: 11 12.444 2.130 0.618 0.473 0.900 0.500 CB 1.304 11 residues pruned to eliminate duplicates Z: 12 15.331 2.327 0.370 0.574 1.000 0.727 CB 1.350 12 residues pruned to eliminate duplicates Z: 12 16.426 2.367 0.429 0.573 1.000 0.636 CB 1.366 12 residues pruned to eliminate duplicates Z: 12 18.185 2.366 0.503 0.627 1.000 0.818 CB 1.368 12 residues pruned to eliminate duplicates Z: 12 18.525 2.340 0.484 0.615 1.000 0.818 CB 1.443 12 residues pruned to eliminate duplicates Z: 12 17.429 2.342 0.442 0.624 1.000 0.818 CB 1.384 12 residues pruned to eliminate duplicates Z: 12 17.114 2.332 0.460 0.596 1.000 0.818 CB 1.383 12 residues pruned to eliminate duplicates Z: 16 11.502 2.043 0.320 0.460 0.933 0.667 CB 1.229 16 residues pruned to eliminate duplicates Z: 15 8.416 2.156 0.187 0.395 0.643 0.429 N 1.528 14 residues pruned to eliminate duplicates Z: 8 6.547 1.963 0.377 0.605 0.857 0.571 CB 0.966 8 residues pruned to eliminate duplicates Z: 24 11.518 2.116 0.284 0.292 0.826 0.348 CB 1.351 37 residues pruned to eliminate duplicates Z: 18 9.104 2.108 0.386 0.316 0.824 0.412 CB 1.125 Z: 10 6.930 1.782 0.552 0.348 0.889 0.111 CB 1.108 10 residues pruned to eliminate duplicates Z: 17 11.791 2.123 0.463 0.355 0.938 0.438 CB 1.184 18 residues pruned to eliminate duplicates Z: 9 10.361 2.300 0.501 0.402 0.750 0.500 CB 1.568 9 residues pruned to eliminate duplicates Z: 18 10.343 2.063 0.475 0.337 0.882 0.529 CB 1.116 18 residues pruned to eliminate duplicates Z: 23 10.165 2.019 0.500 0.307 0.818 0.545 CB 1.084 21 residues pruned to eliminate duplicates Z: 6 2.232 1.677 0.106 0.504 0.800 0.200 CB 0.670 6 residues pruned to eliminate duplicates Z: 29 13.695 2.155 0.224 0.359 0.821 0.464 CB 1.390 48 residues pruned to eliminate duplicates Z: 20 13.629 2.216 0.251 0.463 0.842 0.474 CB 1.391 20 residues pruned to eliminate duplicates Z: 26 13.877 2.221 0.248 0.378 0.760 0.400 CB 1.501 26 residues pruned to eliminate duplicates Z: 25 15.856 2.211 0.291 0.445 0.875 0.667 CB 1.372 25 residues pruned to eliminate duplicates Z: 22 13.096 2.123 0.342 0.415 0.810 0.524 CB 1.354 22 residues pruned to eliminate duplicates Z: 24 15.256 2.235 0.247 0.432 0.870 0.478 CB 1.409 24 residues pruned to eliminate duplicates Z: 30 15.589 2.156 0.329 0.344 0.828 0.448 CB 1.446 30 residues pruned to eliminate duplicates Z: 6 6.718 1.815 0.787 0.380 1.000 0.600 N 1.053 6 residues pruned to eliminate duplicates Z: 22 13.749 2.230 0.153 0.455 0.857 0.476 CB 1.426 22 residues pruned to eliminate duplicates Z: 21 13.293 2.249 0.120 0.448 0.950 0.600 CB 1.311 21 residues pruned to eliminate duplicates Z: 28 15.990 2.190 0.339 0.376 0.852 0.519 CB 1.407 28 residues pruned to eliminate duplicates Z: 6 7.219 2.253 0.331 0.240 1.000 0.400 CB 1.455 6 residues pruned to eliminate duplicates Z: 20 14.924 2.240 0.259 0.439 0.895 0.526 CB 1.445 20 residues pruned to eliminate duplicates Z: 22 15.195 2.180 0.316 0.472 0.905 0.667 CB 1.315 22 residues pruned to eliminate duplicates Z: 29 13.592 2.198 0.268 0.397 0.750 0.500 CB 1.370 29 residues pruned to eliminate duplicates Z: 26 12.946 2.169 0.151 0.366 0.920 0.560 CB 1.302 23 residues pruned to eliminate duplicates Z: 8 8.421 1.961 0.212 0.571 1.000 0.714 CB 1.251 8 residues pruned to eliminate duplicates Z: 26 16.002 2.240 0.315 0.396 0.880 0.560 CB 1.378 29 residues pruned to eliminate duplicates 113 residues left after pruning, divided into chains as follows: A: 16 B: 7 C: 10 D: 19 E: 35 F: 26 CC for partial structure against native data = 14.52 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.687, Connect. = 0.775 for dens.mod. cycle 1 = 0.300, Contrast = 0.782, Connect. = 0.791 for dens.mod. cycle 2 = 0.300, Contrast = 0.881, Connect. = 0.809 for dens.mod. cycle 3 = 0.300, Contrast = 0.885, Connect. = 0.810 for dens.mod. cycle 4 = 0.300, Contrast = 0.886, Connect. = 0.810 for dens.mod. cycle 5 = 0.300, Contrast = 0.883, Connect. = 0.812 for dens.mod. cycle 6 = 0.300, Contrast = 0.879, Connect. = 0.813 for dens.mod. cycle 7 = 0.300, Contrast = 0.874, Connect. = 0.813 for dens.mod. cycle 8 = 0.300, Contrast = 0.872, Connect. = 0.814 for dens.mod. cycle 9 = 0.300, Contrast = 0.868, Connect. = 0.814 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 937 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 207 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 11.546 2.095 0.295 0.504 0.857 0.500 CB 1.322 B: 20 12.118 1.907 0.276 0.435 0.947 0.737 CB 1.289 C: 9 6.372 1.620 0.348 0.339 1.000 0.750 CB 1.229 D: 18 16.363 2.154 0.348 0.553 0.941 0.647 CB 1.379 15 residues pruned to eliminate duplicates E: 18 17.333 2.120 0.369 0.589 1.000 0.588 CB 1.330 18 residues pruned to eliminate duplicates F: 9 12.472 2.024 0.234 0.583 1.000 0.500 CB 1.631 G: 9 8.841 1.934 0.341 0.547 0.750 0.500 CB 1.536 H: 11 12.056 2.111 0.222 0.877 0.800 0.600 CB 1.342 I: 11 11.834 2.075 0.070 0.803 0.900 0.700 CB 1.437 10 residues pruned to eliminate duplicates J: 12 5.988 1.546 0.165 0.495 0.818 0.818 CB 1.231 9 residues pruned to eliminate duplicates K: 33 22.955 1.979 0.455 0.542 0.938 0.500 CB 1.442 17 residues pruned to eliminate duplicates L: 9 4.721 1.587 0.035 0.368 0.875 0.625 CB 1.338 9 residues pruned to eliminate duplicates M: 13 13.785 2.214 0.285 0.519 0.833 0.333 CB 1.647 14 residues pruned to eliminate duplicates N: 6 11.466 2.073 0.370 0.644 1.000 0.600 CB 1.577 O: 26 13.357 2.168 0.189 0.384 0.840 0.520 CB 1.396 P: 17 15.182 2.198 0.314 0.574 0.812 0.625 CB 1.506 17 residues pruned to eliminate duplicates Q: 17 11.262 2.153 0.256 0.481 0.812 0.688 CB 1.307 17 residues pruned to eliminate duplicates R: 19 8.406 2.193 0.082 0.337 0.778 0.389 CB 1.282 19 residues pruned to eliminate duplicates S: 9 4.976 1.920 0.250 0.377 0.625 0.375 CB 1.337 9 residues pruned to eliminate duplicates T: 10 8.552 1.975 0.208 0.495 1.000 0.556 CB 1.200 11 residues pruned to eliminate duplicates U: 10 4.162 1.883 0.269 0.311 0.778 0.444 CB 0.921 V: 9 11.720 1.746 0.591 0.655 1.000 0.875 CB 1.292 9 residues pruned to eliminate duplicates W: 22 16.653 1.925 0.613 0.591 0.810 0.429 CB 1.326 22 residues pruned to eliminate duplicates X: 9 12.136 1.785 0.503 0.703 1.000 0.875 N 1.328 Y: 7 6.937 1.809 0.301 0.412 0.833 0.333 CB 1.582 Z: 19 12.331 1.969 0.292 0.391 0.833 0.444 CB 1.539 30 residues pruned to eliminate duplicates Z: 22 13.194 2.237 0.079 0.400 0.810 0.524 CB 1.637 21 residues pruned to eliminate duplicates Z: 6 7.034 2.038 0.297 0.667 1.000 0.600 CB 1.020 Z: 20 15.890 2.060 0.367 0.643 0.895 0.632 CB 1.265 20 residues pruned to eliminate duplicates Z: 6 17.124 2.052 0.583 0.823 1.000 1.000 N 1.781 6 residues pruned to eliminate duplicates Z: 11 13.474 2.140 0.522 0.903 0.900 0.800 CB 1.036 11 residues pruned to eliminate duplicates Z: 7 4.478 2.014 0.113 0.258 0.833 0.500 CB 1.291 9 residues pruned to eliminate duplicates Z: 15 12.311 2.062 0.234 0.495 0.929 0.500 CB 1.399 15 residues pruned to eliminate duplicates Z: 21 11.772 2.228 0.200 0.333 0.900 0.500 CB 1.313 22 residues pruned to eliminate duplicates Z: 18 11.598 1.915 0.327 0.469 0.824 0.294 CB 1.388 18 residues pruned to eliminate duplicates Z: 17 13.658 2.095 0.184 0.560 0.938 0.562 CB 1.386 17 residues pruned to eliminate duplicates Z: 36 21.001 1.911 0.534 0.491 0.914 0.429 CB 1.337 36 residues pruned to eliminate duplicates Z: 6 6.523 1.552 0.602 0.487 1.000 0.600 N 1.189 Z: 6 2.725 1.499 -0.040 0.545 0.800 0.800 CB 1.014 Z: 14 15.584 1.934 0.304 0.847 0.923 0.769 CB 1.378 14 residues pruned to eliminate duplicates Z: 7 12.548 1.875 0.313 0.845 1.000 1.000 CB 1.548 12 residues pruned to eliminate duplicates Z: 13 18.948 1.966 0.588 0.810 0.917 0.583 CB 1.460 13 residues pruned to eliminate duplicates Z: 12 14.711 2.022 0.543 0.810 0.818 0.364 CB 1.327 12 residues pruned to eliminate duplicates Z: 7 4.368 1.975 0.025 0.513 0.667 0.500 N 1.304 7 residues pruned to eliminate duplicates Z: 8 12.070 1.860 0.241 0.842 1.000 1.000 N 1.472 8 residues pruned to eliminate duplicates Z: 8 2.688 1.420 0.561 0.213 0.714 0.714 CB 0.900 Z: 6 4.515 1.697 0.384 0.518 0.800 0.800 CB 1.056 6 residues pruned to eliminate duplicates Z: 11 10.536 2.076 0.023 0.802 1.000 0.800 CB 1.205 12 residues pruned to eliminate duplicates Z: 21 15.215 2.230 0.249 0.450 0.950 0.550 CB 1.353 20 residues pruned to eliminate duplicates Z: 12 6.628 2.070 0.029 0.449 0.727 0.636 CB 1.359 12 residues pruned to eliminate duplicates Z: 9 3.753 1.720 0.215 0.294 0.625 0.125 N 1.279 Z: 9 9.847 1.708 0.181 0.692 1.000 0.750 O 1.448 8 residues pruned to eliminate duplicates Z: 12 8.111 2.089 0.284 0.314 0.818 0.636 CB 1.370 9 residues pruned to eliminate duplicates Z: 12 7.039 1.800 0.614 0.328 0.636 0.455 N 1.386 Z: 6 3.671 1.980 0.181 0.572 0.800 0.600 CB 0.818 6 residues pruned to eliminate duplicates Z: 14 10.952 1.868 0.332 0.801 0.923 0.692 CB 1.017 14 residues pruned to eliminate duplicates Z: 11 13.309 1.776 0.736 0.770 0.900 0.600 CB 1.195 11 residues pruned to eliminate duplicates Z: 8 7.221 1.931 0.247 0.359 0.857 0.429 O 1.539 Z: 14 14.403 1.958 0.406 0.868 1.000 0.769 CB 1.061 11 residues pruned to eliminate duplicates Z: 6 7.028 1.692 0.571 0.709 1.000 0.600 N 0.978 6 residues pruned to eliminate duplicates Z: 16 15.245 2.145 0.286 0.569 1.000 0.600 CB 1.335 16 residues pruned to eliminate duplicates Z: 6 6.808 2.173 -0.071 0.811 0.800 0.800 CB 1.438 6 residues pruned to eliminate duplicates Z: 6 3.429 1.867 0.421 0.860 1.000 0.800 CB 0.425 Z: 7 2.902 1.530 0.185 0.363 0.667 0.333 CB 1.136 Z: 11 2.839 1.857 0.036 0.813 0.900 0.800 CB 0.395 Z: 9 7.832 1.671 0.126 0.526 1.000 0.375 CB 1.434 9 residues pruned to eliminate duplicates Z: 18 13.090 2.092 0.399 0.523 0.882 0.529 CB 1.202 18 residues pruned to eliminate duplicates Z: 12 8.441 1.753 0.303 0.526 0.727 0.545 CB 1.493 7 residues pruned to eliminate duplicates Z: 14 20.926 1.849 0.621 0.882 1.000 0.846 CB 1.402 14 residues pruned to eliminate duplicates Z: 6 2.806 1.632 0.688 0.298 0.600 0.400 CB 0.951 6 residues pruned to eliminate duplicates Z: 7 8.445 1.799 0.072 0.715 1.000 0.833 N 1.471 7 residues pruned to eliminate duplicates Z: 18 13.758 2.008 0.350 0.574 0.882 0.647 CB 1.299 18 residues pruned to eliminate duplicates Z: 8 6.158 1.908 0.248 0.266 0.857 0.286 CB 1.489 8 residues pruned to eliminate duplicates Z: 6 3.776 1.146 1.186 0.767 0.600 0.400 CB 0.886 Z: 6 5.806 1.639 0.232 0.631 1.000 0.600 N 1.137 6 residues pruned to eliminate duplicates Z: 7 2.982 1.446 0.950 0.750 1.000 0.833 CB 0.345 Z: 10 8.476 1.685 0.306 0.577 0.889 0.444 N 1.341 Z: 7 8.358 1.761 0.204 0.673 1.000 0.500 CB 1.371 8 residues pruned to eliminate duplicates Z: 7 4.203 1.817 -0.049 0.668 1.000 1.000 CB 0.850 7 residues pruned to eliminate duplicates Z: 6 3.564 1.652 0.190 0.345 0.800 0.600 CB 1.200 Z: 8 6.278 1.763 1.108 0.910 1.000 0.857 CB 0.453 8 residues pruned to eliminate duplicates 7 1.675 1.154 0.152 0.536 1.000 1.000 CB 0.497 ? Z: 6 2.608 1.765 0.086 0.100 0.800 0.200 O 1.268 Z: 8 14.229 1.913 0.468 0.809 1.000 1.000 N 1.463 8 residues pruned to eliminate duplicates Z: 12 9.292 1.925 0.287 0.628 0.909 0.455 CB 1.102 12 residues pruned to eliminate duplicates 6 1.390 1.351 -0.146 0.367 0.600 0.400 N 1.037 ? Z: 15 11.443 1.670 0.511 0.780 0.857 0.643 CB 1.105 15 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.150 1.770 -0.125 0.339 1.000 0.000 CB 1.429 6 residues pruned to eliminate duplicates Z: 13 15.275 2.198 0.308 0.524 0.917 0.583 CB 1.633 13 residues pruned to eliminate duplicates Z: 6 4.473 1.618 1.185 0.271 0.600 0.600 N 1.223 6 residues pruned to eliminate duplicates Z: 13 12.683 2.166 0.354 0.557 0.750 0.500 CB 1.575 13 residues pruned to eliminate duplicates Z: 18 16.815 2.150 0.299 0.544 0.941 0.647 CB 1.487 18 residues pruned to eliminate duplicates Z: 17 21.657 2.229 0.475 0.594 1.000 0.625 CB 1.505 17 residues pruned to eliminate duplicates Z: 6 4.293 1.801 0.598 0.302 0.600 0.600 CB 1.386 6 residues pruned to eliminate duplicates Z: 11 14.603 2.125 0.310 0.829 0.900 0.600 CB 1.387 11 residues pruned to eliminate duplicates Z: 12 15.272 2.090 0.330 0.841 1.000 0.727 CB 1.236 14 residues pruned to eliminate duplicates Z: 11 17.772 2.136 0.304 0.829 1.000 0.600 CB 1.519 12 residues pruned to eliminate duplicates Z: 11 17.807 2.145 0.309 0.866 1.000 0.900 CB 1.468 11 residues pruned to eliminate duplicates Z: 13 13.811 2.035 0.479 0.851 0.833 0.750 CB 1.177 11 residues pruned to eliminate duplicates Z: 11 15.188 2.163 0.628 0.863 0.900 0.800 CB 1.112 12 residues pruned to eliminate duplicates Z: 12 16.768 2.144 0.463 0.850 1.000 0.818 CB 1.194 12 residues pruned to eliminate duplicates Z: 18 18.491 2.197 0.532 0.542 0.882 0.647 CB 1.449 18 residues pruned to eliminate duplicates Z: 12 16.520 2.079 0.474 0.724 0.909 0.545 N 1.461 12 residues pruned to eliminate duplicates Z: 18 22.121 2.167 0.579 0.558 1.000 0.647 CB 1.482 18 residues pruned to eliminate duplicates Z: 8 12.943 2.109 0.449 0.555 1.000 0.571 CB 1.517 8 residues pruned to eliminate duplicates Z: 19 16.328 2.133 0.392 0.513 0.944 0.667 CB 1.354 19 residues pruned to eliminate duplicates Z: 18 19.576 2.166 0.457 0.570 1.000 0.706 CB 1.406 18 residues pruned to eliminate duplicates Z: 18 18.941 2.176 0.445 0.566 1.000 0.765 CB 1.370 18 residues pruned to eliminate duplicates Z: 19 19.038 2.136 0.622 0.559 0.944 0.667 CB 1.296 19 residues pruned to eliminate duplicates Z: 19 18.804 2.131 0.593 0.573 0.944 0.611 CB 1.289 19 residues pruned to eliminate duplicates Z: 35 18.514 2.001 0.247 0.504 0.882 0.559 CB 1.436 35 residues pruned to eliminate duplicates Z: 35 23.557 2.003 0.393 0.555 0.882 0.588 CB 1.554 35 residues pruned to eliminate duplicates Z: 12 9.270 1.935 0.383 0.486 0.818 0.364 CB 1.295 12 residues pruned to eliminate duplicates Z: 16 13.342 1.906 0.318 0.603 0.933 0.733 CB 1.332 15 residues pruned to eliminate duplicates Z: 13 19.549 1.926 0.512 0.886 1.000 0.917 CB 1.399 13 residues pruned to eliminate duplicates Z: 25 21.168 2.087 0.400 0.538 0.917 0.583 CB 1.554 25 residues pruned to eliminate duplicates Z: 31 18.507 1.975 0.381 0.499 0.867 0.433 CB 1.432 31 residues pruned to eliminate duplicates Z: 26 16.376 2.038 0.420 0.465 0.840 0.480 CB 1.396 26 residues pruned to eliminate duplicates Z: 17 13.071 2.001 0.422 0.589 0.812 0.500 CB 1.298 17 residues pruned to eliminate duplicates Z: 35 25.280 2.064 0.413 0.537 0.912 0.559 CB 1.572 35 residues pruned to eliminate duplicates Z: 34 21.390 2.038 0.354 0.481 0.879 0.515 CB 1.566 34 residues pruned to eliminate duplicates Z: 24 24.333 2.090 0.497 0.567 0.957 0.652 CB 1.588 24 residues pruned to eliminate duplicates Z: 17 17.011 1.963 0.593 0.623 0.875 0.500 CB 1.383 17 residues pruned to eliminate duplicates Z: 35 22.933 2.018 0.411 0.510 0.912 0.471 CB 1.500 35 residues pruned to eliminate duplicates Z: 35 23.325 2.051 0.393 0.494 0.912 0.471 CB 1.545 35 residues pruned to eliminate duplicates Z: 34 17.279 2.008 0.368 0.462 0.788 0.394 CB 1.445 34 residues pruned to eliminate duplicates Z: 35 19.163 2.041 0.306 0.456 0.882 0.353 CB 1.462 35 residues pruned to eliminate duplicates Z: 31 19.005 2.025 0.426 0.539 0.800 0.567 CB 1.446 31 residues pruned to eliminate duplicates Z: 29 19.550 2.012 0.467 0.486 0.821 0.500 CB 1.546 29 residues pruned to eliminate duplicates Z: 17 18.672 2.027 0.442 0.508 1.000 0.562 CB 1.583 17 residues pruned to eliminate duplicates Z: 30 17.418 1.904 0.319 0.538 0.931 0.483 CB 1.332 30 residues pruned to eliminate duplicates Z: 17 16.950 2.022 0.365 0.504 0.938 0.750 CB 1.631 17 residues pruned to eliminate duplicates Z: 34 22.348 2.023 0.408 0.525 0.879 0.515 CB 1.516 34 residues pruned to eliminate duplicates Z: 34 22.351 1.969 0.525 0.480 0.939 0.485 CB 1.407 34 residues pruned to eliminate duplicates Z: 35 25.318 2.005 0.495 0.550 0.912 0.559 CB 1.513 35 residues pruned to eliminate duplicates Z: 33 20.536 2.010 0.520 0.483 0.812 0.375 CB 1.489 33 residues pruned to eliminate duplicates Z: 34 24.216 2.036 0.515 0.508 0.879 0.424 CB 1.543 34 residues pruned to eliminate duplicates Z: 21 10.221 1.984 0.084 0.370 0.850 0.350 CB 1.438 21 residues pruned to eliminate duplicates Z: 9 9.518 1.832 0.452 0.527 1.000 0.625 N 1.232 9 residues pruned to eliminate duplicates Z: 9 8.294 1.785 0.385 0.413 1.000 0.625 N 1.299 9 residues pruned to eliminate duplicates Z: 11 8.506 1.655 0.334 0.544 1.000 0.500 N 1.166 11 residues pruned to eliminate duplicates Z: 8 10.388 1.930 0.218 0.723 1.000 0.857 N 1.365 8 residues pruned to eliminate duplicates Z: 7 12.581 2.079 0.432 0.638 1.000 0.667 N 1.516 7 residues pruned to eliminate duplicates 6 1.641 1.974 -0.115 0.110 0.600 0.200 N 1.149 ? Z: 32 15.334 2.127 0.211 0.381 0.839 0.355 CB 1.448 31 residues pruned to eliminate duplicates Z: 6 12.139 2.085 0.788 0.452 1.000 0.600 N 1.529 6 residues pruned to eliminate duplicates Z: 30 14.991 2.195 0.186 0.381 0.862 0.552 CB 1.408 30 residues pruned to eliminate duplicates Z: 6 5.291 1.647 0.619 0.324 1.000 0.600 CB 1.076 6 residues pruned to eliminate duplicates Z: 31 15.514 2.160 0.260 0.323 0.833 0.433 CB 1.518 31 residues pruned to eliminate duplicates Z: 21 13.710 2.271 0.138 0.465 0.950 0.600 CB 1.294 21 residues pruned to eliminate duplicates Z: 20 15.563 2.330 0.213 0.509 0.947 0.632 CB 1.321 20 residues pruned to eliminate duplicates Z: 36 13.499 2.088 0.114 0.343 0.829 0.514 CB 1.405 36 residues pruned to eliminate duplicates Z: 31 13.816 2.174 0.078 0.388 0.867 0.633 CB 1.398 31 residues pruned to eliminate duplicates Z: 32 15.597 2.152 0.323 0.329 0.839 0.484 CB 1.415 32 residues pruned to eliminate duplicates 104 residues left after pruning, divided into chains as follows: A: 8 B: 17 C: 18 D: 35 E: 26 CC for partial structure against native data = 15.64 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.729, Connect. = 0.776 for dens.mod. cycle 1 = 0.300, Contrast = 0.822, Connect. = 0.793 for dens.mod. cycle 2 = 0.300, Contrast = 0.912, Connect. = 0.810 for dens.mod. cycle 3 = 0.300, Contrast = 0.908, Connect. = 0.811 for dens.mod. cycle 4 = 0.300, Contrast = 0.903, Connect. = 0.811 for dens.mod. cycle 5 = 0.300, Contrast = 0.894, Connect. = 0.812 for dens.mod. cycle 6 = 0.300, Contrast = 0.886, Connect. = 0.813 for dens.mod. cycle 7 = 0.300, Contrast = 0.880, Connect. = 0.814 for dens.mod. cycle 8 = 0.300, Contrast = 0.875, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.871, Connect. = 0.815 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 924 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 208 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 19.782 2.301 0.324 0.590 0.938 0.750 CB 1.590 B: 18 13.130 2.228 0.067 0.512 0.941 0.647 CB 1.406 18 residues pruned to eliminate duplicates C: 7 6.130 1.791 0.076 0.537 0.833 0.667 O 1.503 D: 16 11.895 2.337 0.190 0.459 0.933 0.733 CB 1.234 E: 28 20.892 2.045 0.304 0.600 0.926 0.407 CB 1.481 F: 25 12.489 2.249 0.166 0.377 0.875 0.583 CB 1.268 22 residues pruned to eliminate duplicates G: 10 9.795 2.128 0.432 0.624 1.000 0.778 CB 0.954 H: 7 3.481 1.741 0.092 0.266 1.000 0.500 CB 0.976 7 residues pruned to eliminate duplicates I: 9 9.542 1.994 0.218 0.499 0.875 0.500 CB 1.589 J: 17 21.501 2.329 0.306 0.584 1.000 0.688 CB 1.631 17 residues pruned to eliminate duplicates K: 12 9.658 2.067 0.091 0.849 0.909 0.727 CB 1.053 L: 9 11.127 2.056 0.186 0.627 1.000 0.500 CB 1.431 M: 10 10.360 2.109 0.499 0.796 1.000 0.444 CB 0.843 10 residues pruned to eliminate duplicates N: 23 11.677 2.189 0.168 0.454 0.818 0.682 CB 1.248 19 residues pruned to eliminate duplicates O: 36 19.384 2.051 0.325 0.459 0.800 0.400 CB 1.572 30 residues pruned to eliminate duplicates P: 29 22.378 2.087 0.314 0.543 0.893 0.500 CB 1.657 28 residues pruned to eliminate duplicates Q: 9 7.125 1.866 0.233 0.544 0.875 0.500 CB 1.198 10 residues pruned to eliminate duplicates R: 11 7.965 1.837 0.219 0.516 0.900 0.300 CB 1.230 S: 8 5.611 1.635 0.097 0.632 1.000 0.571 N 1.044 T: 13 17.323 1.985 0.501 0.798 0.917 0.750 CB 1.410 13 residues pruned to eliminate duplicates U: 8 5.869 1.834 0.353 0.444 0.571 0.429 CA 1.657 7 residues pruned to eliminate duplicates V: 7 2.910 2.080 -0.444 0.521 0.667 0.500 CB 1.510 7 residues pruned to eliminate duplicates W: 18 17.240 2.199 0.426 0.529 0.824 0.588 CB 1.573 18 residues pruned to eliminate duplicates X: 19 14.391 2.163 0.322 0.523 0.889 0.611 CB 1.305 19 residues pruned to eliminate duplicates Y: 6 6.205 1.472 0.588 0.828 0.800 0.600 CB 1.118 Z: 14 7.607 1.997 0.508 0.357 0.846 0.231 CB 0.965 14 residues pruned to eliminate duplicates Z: 17 17.930 2.281 0.310 0.542 1.000 0.625 CB 1.439 17 residues pruned to eliminate duplicates Z: 8 14.140 1.882 0.824 0.845 1.000 0.714 CB 1.158 8 residues pruned to eliminate duplicates Z: 11 17.810 2.016 0.366 0.860 1.000 0.800 CB 1.503 11 residues pruned to eliminate duplicates Z: 30 16.017 2.167 0.301 0.380 0.862 0.552 CB 1.390 29 residues pruned to eliminate duplicates Z: 29 17.919 2.037 0.289 0.556 0.857 0.571 CB 1.425 29 residues pruned to eliminate duplicates Z: 11 10.855 1.862 0.656 0.821 0.800 0.600 CB 1.054 11 residues pruned to eliminate duplicates Z: 6 4.071 1.521 0.537 0.639 1.000 0.600 CB 0.684 Z: 9 11.867 2.150 0.220 0.818 1.000 0.750 CB 1.213 9 residues pruned to eliminate duplicates 7 1.858 1.145 0.821 0.236 0.667 0.333 CB 0.742 ? Z: 7 12.196 1.890 0.563 0.724 1.000 0.833 N 1.376 8 residues pruned to eliminate duplicates Z: 7 10.030 1.805 0.162 0.710 1.000 0.833 CB 1.613 8 residues pruned to eliminate duplicates Z: 11 9.014 1.962 0.214 0.823 1.000 0.700 CB 0.904 11 residues pruned to eliminate duplicates Z: 11 11.707 2.213 0.361 0.517 0.900 0.500 CB 1.343 11 residues pruned to eliminate duplicates Z: 17 19.567 2.336 0.212 0.542 1.000 0.500 CB 1.658 17 residues pruned to eliminate duplicates Z: 20 11.453 2.218 0.124 0.440 0.895 0.737 CB 1.254 20 residues pruned to eliminate duplicates Z: 35 21.052 2.064 0.287 0.497 0.853 0.588 CB 1.598 35 residues pruned to eliminate duplicates Z: 11 18.339 2.083 0.919 0.832 0.900 0.500 CB 1.210 11 residues pruned to eliminate duplicates Z: 10 5.445 1.878 0.007 0.477 0.778 0.444 CB 1.264 9 residues pruned to eliminate duplicates Z: 13 11.995 2.205 0.180 0.492 0.833 0.750 CB 1.611 13 residues pruned to eliminate duplicates Z: 11 12.164 2.053 0.125 0.865 1.000 0.800 CB 1.220 11 residues pruned to eliminate duplicates Z: 14 12.558 2.208 0.114 0.557 0.846 0.615 N 1.583 14 residues pruned to eliminate duplicates Z: 17 22.997 2.251 0.316 0.663 1.000 0.688 CB 1.669 17 residues pruned to eliminate duplicates Z: 19 13.607 2.010 0.110 0.368 1.000 0.500 CB 1.657 19 residues pruned to eliminate duplicates Z: 11 19.996 1.885 0.925 0.789 0.900 0.300 CB 1.502 11 residues pruned to eliminate duplicates Z: 19 13.377 2.272 0.251 0.469 0.889 0.611 CB 1.288 19 residues pruned to eliminate duplicates Z: 14 12.037 2.085 0.561 0.573 0.923 0.615 CB 1.035 Z: 12 10.252 2.058 0.366 0.878 1.000 0.727 CB 0.798 12 residues pruned to eliminate duplicates Z: 6 2.423 1.694 0.552 0.349 0.600 0.400 CB 0.809 6 residues pruned to eliminate duplicates Z: 6 6.001 2.263 0.200 0.796 1.000 0.800 CB 0.762 6 residues pruned to eliminate duplicates Z: 12 3.734 1.850 0.741 0.675 0.818 0.727 CB 0.364 6 1.900 1.079 0.370 0.606 0.800 0.400 O 0.649 ? Z: 8 9.166 1.872 0.608 0.754 1.000 0.857 CB 0.917 8 residues pruned to eliminate duplicates Z: 12 9.944 2.002 0.243 0.427 1.000 0.545 CB 1.299 12 residues pruned to eliminate duplicates Z: 6 3.130 1.851 -0.002 0.484 0.800 0.600 CB 0.963 Z: 20 15.839 2.285 0.316 0.458 0.947 0.579 CB 1.332 20 residues pruned to eliminate duplicates Z: 6 2.805 1.716 0.393 0.552 0.600 0.600 CB 0.832 Z: 19 13.680 1.946 0.378 0.639 0.889 0.444 CB 1.188 19 residues pruned to eliminate duplicates 7 1.595 1.702 -0.054 0.238 0.500 0.500 CB 1.095 ? Z: 25 12.830 2.197 0.239 0.454 0.792 0.583 CB 1.274 25 residues pruned to eliminate duplicates Z: 6 3.764 1.483 0.168 0.534 1.000 0.400 CB 0.940 Z: 16 9.136 2.301 0.105 0.485 0.867 0.533 CB 1.087 16 residues pruned to eliminate duplicates Z: 8 6.036 1.633 0.385 0.654 0.857 0.714 CB 1.019 6 residues pruned to eliminate duplicates Z: 8 3.587 1.544 0.253 0.429 0.857 0.571 N 0.879 Z: 10 6.219 1.792 0.171 0.436 0.889 0.556 CB 1.188 11 residues pruned to eliminate duplicates Z: 10 3.685 1.996 0.229 0.213 0.889 0.333 CB 0.790 10 residues pruned to eliminate duplicates Z: 6 4.018 1.425 0.554 0.378 0.800 0.800 N 1.156 Z: 7 4.572 2.062 -0.060 0.626 0.667 0.500 CB 1.283 7 residues pruned to eliminate duplicates Z: 20 10.020 1.728 0.223 0.414 0.895 0.474 CB 1.330 15 residues pruned to eliminate duplicates 6 1.814 1.627 0.119 0.289 0.600 0.200 CB 0.941 ? Z: 7 6.178 1.612 0.574 0.766 1.000 0.500 CB 0.785 7 residues pruned to eliminate duplicates Z: 15 5.304 1.804 0.430 0.245 0.786 0.429 CB 0.939 15 residues pruned to eliminate duplicates Z: 8 5.320 1.891 0.016 0.424 0.857 0.429 N 1.320 8 residues pruned to eliminate duplicates Z: 12 10.782 1.841 0.502 0.610 0.818 0.545 CB 1.294 12 residues pruned to eliminate duplicates Z: 10 15.907 1.918 0.331 0.846 1.000 0.889 CB 1.543 10 residues pruned to eliminate duplicates Z: 16 11.218 2.043 0.332 0.517 0.933 0.733 CB 1.121 12 residues pruned to eliminate duplicates Z: 7 8.429 1.778 0.551 0.686 1.000 0.833 N 1.053 Z: 6 2.723 1.494 0.790 0.809 1.000 1.000 CB 0.348 Z: 10 13.022 2.029 0.608 0.852 0.889 0.556 CB 1.107 15 residues pruned to eliminate duplicates Z: 6 2.107 1.147 0.286 0.743 1.000 0.600 CB 0.514 Z: 7 3.019 1.515 0.286 0.477 0.833 0.500 CB 0.777 Z: 6 3.210 2.038 -0.311 0.614 1.000 1.000 CB 0.918 6 residues pruned to eliminate duplicates Z: 8 3.204 1.478 0.345 0.281 0.714 0.429 CB 1.092 Z: 8 6.311 2.159 0.192 0.241 1.000 0.429 CB 1.251 8 residues pruned to eliminate duplicates Z: 7 3.043 1.803 -0.187 0.462 0.833 0.667 CB 1.057 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 6.641 1.422 0.985 0.423 1.000 0.800 CB 1.140 6 residues pruned to eliminate duplicates Z: 9 11.210 2.042 0.348 0.570 0.875 0.500 CB 1.538 9 residues pruned to eliminate duplicates Z: 17 20.025 2.318 0.277 0.554 1.000 0.562 CB 1.605 17 residues pruned to eliminate duplicates Z: 19 16.279 2.203 0.241 0.565 0.944 0.556 CB 1.395 19 residues pruned to eliminate duplicates Z: 19 14.635 2.184 0.355 0.488 0.833 0.556 CB 1.416 19 residues pruned to eliminate duplicates Z: 17 21.190 2.352 0.300 0.593 1.000 0.625 CB 1.586 17 residues pruned to eliminate duplicates Z: 18 17.023 2.267 0.234 0.536 0.941 0.647 CB 1.514 18 residues pruned to eliminate duplicates Z: 17 20.190 2.337 0.236 0.568 1.000 0.688 CB 1.635 17 residues pruned to eliminate duplicates Z: 18 16.693 2.261 0.224 0.505 0.882 0.588 CB 1.650 18 residues pruned to eliminate duplicates Z: 18 18.439 2.289 0.313 0.542 0.941 0.588 CB 1.516 18 residues pruned to eliminate duplicates Z: 18 21.282 2.268 0.409 0.525 0.941 0.647 CB 1.675 18 residues pruned to eliminate duplicates Z: 18 18.840 2.290 0.288 0.554 0.941 0.706 CB 1.560 18 residues pruned to eliminate duplicates Z: 7 7.959 1.603 0.452 0.674 1.000 0.833 CB 1.189 5 residues pruned to eliminate duplicates Z: 6 5.967 1.570 0.604 0.448 1.000 1.000 N 1.118 6 residues pruned to eliminate duplicates Z: 18 21.936 2.283 0.366 0.593 1.000 0.706 CB 1.561 20 residues pruned to eliminate duplicates Z: 10 7.133 1.885 0.169 0.740 0.778 0.333 CB 1.119 10 residues pruned to eliminate duplicates Z: 14 13.229 2.040 0.520 0.547 0.846 0.462 CB 1.335 14 residues pruned to eliminate duplicates Z: 20 9.500 1.908 0.399 0.456 0.842 0.421 CB 1.015 20 residues pruned to eliminate duplicates Z: 16 9.945 2.029 0.434 0.502 0.800 0.467 CB 1.101 16 residues pruned to eliminate duplicates Z: 18 9.089 2.005 0.477 0.488 0.765 0.353 CB 0.985 17 residues pruned to eliminate duplicates Z: 12 11.849 2.081 0.508 0.831 0.818 0.727 CB 1.045 11 residues pruned to eliminate duplicates Z: 11 15.582 2.133 0.409 0.848 1.000 0.800 CB 1.217 11 residues pruned to eliminate duplicates Z: 13 13.414 2.176 0.497 0.603 0.917 0.417 CB 1.176 15 residues pruned to eliminate duplicates Z: 14 11.178 1.944 0.648 0.616 0.923 0.615 CB 0.939 14 residues pruned to eliminate duplicates Z: 18 18.228 2.153 0.475 0.553 1.000 0.706 CB 1.321 11 residues pruned to eliminate duplicates Z: 10 11.735 1.768 0.686 0.554 1.000 0.556 CB 1.245 8 residues pruned to eliminate duplicates Z: 7 11.472 2.240 0.298 0.538 1.000 0.833 CB 1.552 9 residues pruned to eliminate duplicates Z: 7 8.401 1.745 0.356 0.731 1.000 0.500 CB 1.178 6 residues pruned to eliminate duplicates Z: 14 15.052 1.918 0.394 0.731 0.923 0.769 CA 1.373 14 residues pruned to eliminate duplicates Z: 18 15.108 2.043 0.519 0.576 0.706 0.471 CB 1.554 18 residues pruned to eliminate duplicates Z: 14 16.244 1.831 0.548 0.766 0.846 0.538 CB 1.484 14 residues pruned to eliminate duplicates Z: 36 22.912 2.016 0.261 0.544 0.943 0.600 CB 1.548 36 residues pruned to eliminate duplicates Z: 36 20.663 2.052 0.397 0.453 0.771 0.457 CB 1.657 36 residues pruned to eliminate duplicates Z: 28 20.725 2.081 0.338 0.523 0.889 0.481 CB 1.574 28 residues pruned to eliminate duplicates Z: 33 21.693 2.021 0.344 0.526 0.875 0.469 CB 1.573 33 residues pruned to eliminate duplicates Z: 29 23.872 2.047 0.491 0.452 0.929 0.464 CB 1.673 29 residues pruned to eliminate duplicates Z: 27 20.639 2.077 0.381 0.526 0.846 0.385 CB 1.626 27 residues pruned to eliminate duplicates Z: 11 13.607 2.104 0.658 0.640 0.800 0.500 CB 1.353 11 residues pruned to eliminate duplicates Z: 30 22.709 2.030 0.335 0.560 0.966 0.414 CB 1.521 30 residues pruned to eliminate duplicates Z: 30 20.005 2.019 0.509 0.418 0.897 0.448 CB 1.481 30 residues pruned to eliminate duplicates Z: 30 21.406 2.048 0.404 0.526 0.862 0.483 CB 1.563 30 residues pruned to eliminate duplicates Z: 28 24.451 2.108 0.506 0.505 0.926 0.407 CB 1.592 28 residues pruned to eliminate duplicates Z: 29 20.311 2.035 0.410 0.530 0.857 0.393 CB 1.515 29 residues pruned to eliminate duplicates Z: 29 13.832 1.971 0.287 0.432 0.821 0.357 CB 1.346 29 residues pruned to eliminate duplicates Z: 29 19.114 2.034 0.358 0.499 0.857 0.429 CB 1.527 29 residues pruned to eliminate duplicates Z: 28 21.295 1.990 0.339 0.525 0.926 0.444 CB 1.621 28 residues pruned to eliminate duplicates Z: 35 24.953 2.087 0.326 0.508 0.912 0.412 CB 1.684 35 residues pruned to eliminate duplicates Z: 29 20.788 2.048 0.335 0.508 0.857 0.500 N 1.664 29 residues pruned to eliminate duplicates Z: 30 23.283 2.059 0.418 0.555 0.862 0.448 CB 1.628 30 residues pruned to eliminate duplicates Z: 36 24.518 1.999 0.468 0.467 0.943 0.343 CB 1.550 36 residues pruned to eliminate duplicates Z: 18 14.900 2.073 0.316 0.287 1.000 0.412 CB 1.683 18 residues pruned to eliminate duplicates Z: 29 18.513 2.073 0.225 0.538 0.893 0.607 CB 1.486 29 residues pruned to eliminate duplicates Z: 29 20.164 2.037 0.441 0.516 0.857 0.393 CB 1.490 29 residues pruned to eliminate duplicates Z: 30 18.772 2.061 0.302 0.496 0.862 0.414 CB 1.513 30 residues pruned to eliminate duplicates Z: 27 16.614 1.961 0.289 0.549 0.846 0.346 CB 1.453 27 residues pruned to eliminate duplicates Z: 7 7.005 1.902 0.153 0.431 1.000 0.000 N 1.400 7 residues pruned to eliminate duplicates Z: 10 8.637 1.821 0.124 0.564 0.889 0.667 N 1.487 10 residues pruned to eliminate duplicates Z: 19 10.974 1.992 0.240 0.400 0.833 0.500 CB 1.397 19 residues pruned to eliminate duplicates Z: 8 18.462 2.006 0.674 0.801 1.000 1.000 CB 1.597 8 residues pruned to eliminate duplicates Z: 6 2.624 2.071 0.333 0.227 0.400 0.200 CB 1.461 6 residues pruned to eliminate duplicates Z: 7 2.839 2.144 0.151 0.198 0.500 0.167 N 1.346 7 residues pruned to eliminate duplicates Z: 7 4.198 1.771 0.879 0.390 0.667 0.500 CB 0.867 7 residues pruned to eliminate duplicates Z: 25 12.103 2.198 0.118 0.402 0.833 0.583 CB 1.337 25 residues pruned to eliminate duplicates Z: 27 12.777 2.156 0.258 0.376 0.885 0.615 CB 1.192 27 residues pruned to eliminate duplicates Z: 18 11.436 2.316 0.124 0.479 0.882 0.647 CB 1.233 18 residues pruned to eliminate duplicates Z: 19 14.019 2.256 0.371 0.367 0.944 0.611 CB 1.305 19 residues pruned to eliminate duplicates Z: 21 15.697 2.299 0.241 0.419 0.950 0.600 CB 1.410 21 residues pruned to eliminate duplicates Z: 25 13.900 2.240 0.162 0.406 0.875 0.625 CB 1.375 25 residues pruned to eliminate duplicates Z: 25 14.119 2.243 0.119 0.439 0.833 0.583 CB 1.467 25 residues pruned to eliminate duplicates Z: 25 15.326 2.192 0.269 0.444 0.917 0.500 CB 1.300 25 residues pruned to eliminate duplicates Z: 21 13.083 2.254 0.288 0.486 0.950 0.750 CB 1.076 21 residues pruned to eliminate duplicates Z: 8 7.024 2.315 0.261 0.466 0.857 0.714 CB 1.099 8 residues pruned to eliminate duplicates Z: 8 7.036 2.217 0.134 0.454 1.000 0.714 CB 1.109 8 residues pruned to eliminate duplicates Z: 26 14.691 2.255 0.174 0.410 0.840 0.560 CB 1.450 26 residues pruned to eliminate duplicates Z: 25 14.077 2.153 0.303 0.429 0.875 0.667 CB 1.260 25 residues pruned to eliminate duplicates 123 residues left after pruning, divided into chains as follows: A: 6 B: 8 C: 17 D: 19 E: 47 F: 26 CC for partial structure against native data = 15.99 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.679, Connect. = 0.775 for dens.mod. cycle 1 = 0.300, Contrast = 0.769, Connect. = 0.790 for dens.mod. cycle 2 = 0.300, Contrast = 0.873, Connect. = 0.809 for dens.mod. cycle 3 = 0.300, Contrast = 0.878, Connect. = 0.810 for dens.mod. cycle 4 = 0.300, Contrast = 0.880, Connect. = 0.811 for dens.mod. cycle 5 = 0.300, Contrast = 0.877, Connect. = 0.812 for dens.mod. cycle 6 = 0.300, Contrast = 0.874, Connect. = 0.813 for dens.mod. cycle 7 = 0.300, Contrast = 0.871, Connect. = 0.814 for dens.mod. cycle 8 = 0.300, Contrast = 0.868, Connect. = 0.814 for dens.mod. cycle 9 = 0.300, Contrast = 0.865, Connect. = 0.815 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 903 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 210 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 6.690 1.842 0.127 0.694 1.000 0.500 CB 1.102 B: 17 17.819 2.284 0.172 0.553 1.000 0.562 CB 1.580 C: 9 8.988 1.856 0.252 0.659 0.875 0.875 CB 1.349 D: 18 15.815 2.227 0.232 0.565 0.941 0.647 CB 1.395 18 residues pruned to eliminate duplicates E: 18 15.295 2.218 0.301 0.464 0.882 0.529 CB 1.511 18 residues pruned to eliminate duplicates F: 26 13.702 2.144 0.380 0.411 0.840 0.520 CB 1.210 G: 17 15.310 2.261 0.285 0.570 0.875 0.625 CB 1.407 17 residues pruned to eliminate duplicates H: 29 22.931 2.010 0.526 0.579 0.893 0.500 CB 1.465 I: 15 6.966 1.981 0.422 0.289 0.714 0.429 CB 1.173 J: 30 17.206 1.966 0.359 0.527 0.931 0.552 CB 1.251 30 residues pruned to eliminate duplicates K: 7 6.010 1.957 0.216 0.401 0.833 0.500 CB 1.373 L: 6 7.813 1.949 0.266 0.496 0.800 0.600 O 1.777 6 residues pruned to eliminate duplicates M: 10 13.697 2.145 0.626 0.866 0.889 0.667 CB 1.078 N: 10 7.512 1.810 0.136 0.466 0.889 0.778 N 1.417 10 residues pruned to eliminate duplicates O: 6 5.854 1.898 0.117 0.756 1.000 0.800 CB 0.982 P: 18 17.718 2.246 0.208 0.550 0.941 0.647 CB 1.603 17 residues pruned to eliminate duplicates Q: 30 17.732 1.910 0.352 0.531 0.931 0.448 CB 1.329 30 residues pruned to eliminate duplicates R: 8 10.838 1.951 0.383 0.659 0.857 0.714 CB 1.529 8 residues pruned to eliminate duplicates S: 17 21.136 2.287 0.342 0.599 1.000 0.688 CB 1.567 18 residues pruned to eliminate duplicates T: 19 9.678 2.253 0.029 0.437 0.833 0.667 CB 1.260 19 residues pruned to eliminate duplicates U: 9 9.488 1.754 0.464 0.579 0.875 0.500 N 1.383 8 residues pruned to eliminate duplicates V: 10 8.792 1.916 0.794 0.638 0.778 0.667 CB 0.964 W: 17 18.309 2.290 0.312 0.580 0.875 0.625 CB 1.613 17 residues pruned to eliminate duplicates X: 32 17.265 1.959 0.389 0.517 0.839 0.516 CB 1.337 31 residues pruned to eliminate duplicates Y: 8 8.868 1.826 0.472 0.494 0.857 0.714 N 1.463 8 residues pruned to eliminate duplicates Z: 14 6.645 2.067 0.019 0.455 0.615 0.385 N 1.489 14 residues pruned to eliminate duplicates Z: 21 10.672 1.899 0.104 0.443 0.850 0.650 CB 1.420 11 residues pruned to eliminate duplicates Z: 17 17.844 2.276 0.265 0.529 0.938 0.562 CB 1.607 17 residues pruned to eliminate duplicates Z: 14 13.076 2.191 0.192 0.487 0.923 0.462 CB 1.524 14 residues pruned to eliminate duplicates 6 1.282 2.208 -0.090 0.608 0.800 0.600 CB 0.322 ? Z: 12 14.530 2.015 0.557 0.869 0.909 0.727 CB 1.122 10 residues pruned to eliminate duplicates Z: 8 4.121 1.871 0.307 0.682 0.714 0.571 CB 0.754 8 residues pruned to eliminate duplicates Z: 8 6.415 1.607 0.815 0.326 1.000 0.571 CB 1.006 Z: 8 10.863 1.982 0.179 0.659 1.000 0.857 N 1.517 8 residues pruned to eliminate duplicates Z: 18 11.684 1.972 0.190 0.388 1.000 0.588 CB 1.360 18 residues pruned to eliminate duplicates Z: 7 6.232 2.114 -0.043 0.538 0.833 0.667 O 1.453 Z: 10 12.715 2.142 0.285 0.910 1.000 0.667 CB 1.092 10 residues pruned to eliminate duplicates Z: 17 16.978 2.226 0.238 0.524 0.938 0.688 CB 1.604 17 residues pruned to eliminate duplicates Z: 6 3.208 2.089 -0.188 0.521 0.600 0.600 CB 1.382 6 residues pruned to eliminate duplicates Z: 11 6.528 1.683 0.025 0.507 0.900 0.600 CB 1.321 11 residues pruned to eliminate duplicates Z: 8 6.793 1.954 0.559 0.615 0.857 0.714 CB 0.883 8 residues pruned to eliminate duplicates Z: 7 7.231 2.022 0.107 0.375 1.000 0.167 CB 1.507 7 residues pruned to eliminate duplicates Z: 8 8.558 1.784 0.824 0.812 0.857 0.429 CB 0.884 7 residues pruned to eliminate duplicates Z: 22 5.501 1.989 -0.117 0.188 0.762 0.429 CB 1.303 22 residues pruned to eliminate duplicates Z: 7 6.967 1.432 0.723 0.790 0.833 0.833 CA 1.072 Z: 8 4.803 1.680 0.104 0.494 0.857 0.571 CB 1.148 8 residues pruned to eliminate duplicates Z: 7 6.473 1.953 0.416 0.533 0.833 0.667 CB 1.110 Z: 9 10.311 1.577 0.603 0.819 1.000 1.000 CB 1.094 Z: 10 9.884 1.954 0.200 0.467 1.000 0.556 CB 1.453 5 residues pruned to eliminate duplicates Z: 6 11.231 2.288 0.310 0.640 1.000 1.000 CB 1.471 6 residues pruned to eliminate duplicates Z: 23 9.788 2.149 0.034 0.330 0.818 0.409 CB 1.384 23 residues pruned to eliminate duplicates Z: 12 18.463 1.922 0.781 0.846 0.909 0.636 N 1.329 12 residues pruned to eliminate duplicates Z: 24 13.728 2.142 0.242 0.440 0.913 0.565 CB 1.254 27 residues pruned to eliminate duplicates Z: 10 5.093 1.748 0.303 0.247 0.778 0.333 N 1.284 Z: 6 4.153 2.010 0.534 0.815 1.000 1.000 CB 0.458 Z: 9 3.142 1.565 0.304 0.667 0.750 0.625 CB 0.622 9 residues pruned to eliminate duplicates Z: 12 16.717 1.991 0.628 0.722 0.909 0.818 CB 1.401 12 residues pruned to eliminate duplicates Z: 6 6.019 1.953 -0.020 0.521 0.800 0.800 CB 1.723 6 residues pruned to eliminate duplicates Z: 7 5.834 1.846 0.364 0.710 0.667 0.667 CB 1.173 7 residues pruned to eliminate duplicates Z: 13 9.301 1.824 0.390 0.700 0.917 0.500 CB 0.962 12 residues pruned to eliminate duplicates Z: 12 7.825 2.047 0.420 0.311 0.818 0.455 CB 1.224 12 residues pruned to eliminate duplicates Z: 17 9.267 1.908 0.148 0.342 0.938 0.375 N 1.340 17 residues pruned to eliminate duplicates Z: 16 6.805 1.857 0.451 0.262 0.733 0.267 CB 1.167 14 residues pruned to eliminate duplicates Z: 19 14.218 1.942 0.314 0.519 0.889 0.500 CB 1.449 19 residues pruned to eliminate duplicates Z: 7 6.325 1.659 0.286 0.411 1.000 0.833 CB 1.328 Z: 41 16.677 1.946 0.277 0.497 0.800 0.550 CB 1.330 41 residues pruned to eliminate duplicates Z: 11 13.749 1.821 0.631 0.729 0.900 0.700 N 1.323 11 residues pruned to eliminate duplicates Z: 15 13.915 2.176 0.318 0.568 0.929 0.571 CB 1.308 16 residues pruned to eliminate duplicates Z: 12 13.091 2.029 0.618 0.867 0.909 0.818 CB 0.968 12 residues pruned to eliminate duplicates Z: 7 8.492 1.916 0.095 0.818 1.000 1.000 N 1.253 Z: 8 4.378 1.972 -0.262 0.471 1.000 0.571 CB 1.171 8 residues pruned to eliminate duplicates Z: 10 9.229 1.593 0.482 0.621 0.889 0.889 N 1.308 6 residues pruned to eliminate duplicates Z: 17 16.453 2.207 0.265 0.529 0.938 0.562 CB 1.528 17 residues pruned to eliminate duplicates Z: 6 2.697 1.518 0.625 0.285 0.600 0.600 CB 1.038 Z: 13 12.253 2.091 0.194 0.571 0.917 0.667 CB 1.443 13 residues pruned to eliminate duplicates Z: 8 3.220 1.890 0.926 0.872 1.000 0.857 CB 0.244 8 residues pruned to eliminate duplicates Z: 10 6.805 1.728 0.488 0.343 0.889 0.778 N 1.177 10 residues pruned to eliminate duplicates Z: 28 17.101 1.903 0.538 0.553 0.815 0.407 N 1.311 28 residues pruned to eliminate duplicates Z: 18 16.494 2.142 0.234 0.554 0.941 0.647 CB 1.526 18 residues pruned to eliminate duplicates Z: 30 16.041 1.982 0.320 0.529 0.828 0.414 CB 1.337 30 residues pruned to eliminate duplicates Z: 7 3.978 1.787 0.118 0.363 0.833 0.667 O 1.131 8 residues pruned to eliminate duplicates Z: 20 11.160 1.915 0.284 0.430 0.842 0.526 N 1.329 20 residues pruned to eliminate duplicates 6 1.312 1.374 -0.106 0.298 0.800 0.400 O 0.748 ? Z: 6 7.970 1.651 0.263 0.833 1.000 1.000 O 1.282 6 residues pruned to eliminate duplicates Z: 8 6.278 1.555 0.638 0.750 1.000 0.714 CB 0.745 8 residues pruned to eliminate duplicates Z: 10 7.715 1.855 0.118 0.449 1.000 0.444 CB 1.308 9 residues pruned to eliminate duplicates Z: 10 8.132 1.782 0.173 0.510 0.889 0.556 CB 1.445 10 residues pruned to eliminate duplicates Z: 19 9.278 1.962 0.096 0.388 0.833 0.500 CB 1.374 19 residues pruned to eliminate duplicates Z: 12 10.126 2.083 0.364 0.553 0.909 0.545 CB 1.123 12 residues pruned to eliminate duplicates Z: 22 8.597 1.995 0.281 0.299 0.714 0.429 CB 1.286 20 residues pruned to eliminate duplicates Z: 7 7.900 1.763 0.521 0.553 1.000 0.667 N 1.142 7 residues pruned to eliminate duplicates Z: 9 9.429 1.956 0.443 0.344 0.875 0.625 N 1.599 9 residues pruned to eliminate duplicates Z: 13 13.637 1.908 0.409 0.601 0.833 0.750 N 1.596 13 residues pruned to eliminate duplicates Z: 15 11.693 2.177 0.227 0.542 0.857 0.500 CB 1.309 15 residues pruned to eliminate duplicates Z: 9 2.940 1.596 0.166 0.369 0.625 0.375 N 1.028 9 residues pruned to eliminate duplicates Z: 13 3.384 1.628 -0.044 0.377 0.750 0.417 CB 0.955 13 residues pruned to eliminate duplicates Z: 6 3.540 1.439 0.226 0.454 0.800 0.800 N 1.176 Z: 8 6.736 1.696 0.615 0.794 0.857 0.857 CB 0.838 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 4.361 1.698 0.561 0.743 1.000 0.857 CB 0.500 8 residues pruned to eliminate duplicates Z: 7 4.724 1.706 0.529 0.732 1.000 0.667 CB 0.600 7 residues pruned to eliminate duplicates Z: 8 7.714 1.812 0.832 0.814 1.000 0.714 CB 0.669 8 residues pruned to eliminate duplicates Z: 7 5.717 1.674 0.634 0.763 1.000 0.667 CB 0.675 7 residues pruned to eliminate duplicates Z: 15 5.319 1.717 0.184 0.256 0.786 0.357 N 1.177 11 residues pruned to eliminate duplicates Z: 7 3.624 1.389 0.453 0.389 0.833 0.500 CB 0.990 8 residues pruned to eliminate duplicates Z: 6 2.809 1.496 0.408 0.342 0.800 0.600 N 0.885 6 residues pruned to eliminate duplicates Z: 8 4.947 1.845 0.204 0.230 0.857 0.429 N 1.345 7 residues pruned to eliminate duplicates Z: 7 4.939 1.916 -0.018 0.477 0.833 0.667 CB 1.316 7 residues pruned to eliminate duplicates Z: 18 18.067 2.250 0.339 0.525 0.941 0.647 CB 1.507 18 residues pruned to eliminate duplicates Z: 17 19.486 2.299 0.244 0.556 1.000 0.625 CB 1.613 17 residues pruned to eliminate duplicates Z: 18 16.671 2.233 0.167 0.540 0.941 0.588 CB 1.586 18 residues pruned to eliminate duplicates Z: 17 20.181 2.352 0.289 0.592 0.938 0.625 CB 1.626 17 residues pruned to eliminate duplicates Z: 17 17.535 2.300 0.193 0.543 0.938 0.625 CB 1.635 17 residues pruned to eliminate duplicates Z: 17 23.001 2.329 0.390 0.598 1.000 0.688 CB 1.617 17 residues pruned to eliminate duplicates Z: 6 6.875 1.847 0.724 0.448 0.800 0.400 N 1.273 6 residues pruned to eliminate duplicates Z: 18 18.558 2.254 0.281 0.547 0.941 0.647 CB 1.583 18 residues pruned to eliminate duplicates Z: 19 14.502 2.207 0.186 0.528 0.889 0.389 CB 1.430 19 residues pruned to eliminate duplicates Z: 18 18.644 2.243 0.354 0.538 0.941 0.588 CB 1.524 18 residues pruned to eliminate duplicates Z: 16 20.853 2.340 0.255 0.580 1.000 0.667 CB 1.698 16 residues pruned to eliminate duplicates Z: 17 21.589 2.298 0.393 0.588 0.938 0.750 CB 1.653 17 residues pruned to eliminate duplicates Z: 12 15.475 2.068 0.548 0.826 0.909 0.636 CB 1.209 11 residues pruned to eliminate duplicates Z: 13 16.545 1.951 0.682 0.801 0.917 0.667 CB 1.220 13 residues pruned to eliminate duplicates Z: 18 21.218 2.225 0.648 0.565 1.000 0.824 CB 1.318 19 residues pruned to eliminate duplicates Z: 11 15.792 2.140 0.405 0.859 1.000 0.800 CB 1.222 11 residues pruned to eliminate duplicates Z: 15 13.775 2.106 0.563 0.553 0.929 0.643 CB 1.144 15 residues pruned to eliminate duplicates Z: 19 12.097 2.109 0.569 0.457 0.833 0.389 CB 1.081 19 residues pruned to eliminate duplicates Z: 15 14.361 2.088 0.449 0.505 0.929 0.500 CB 1.359 15 residues pruned to eliminate duplicates Z: 16 12.853 2.095 0.493 0.475 0.867 0.467 CB 1.256 16 residues pruned to eliminate duplicates Z: 17 13.900 2.117 0.504 0.449 0.875 0.375 CB 1.314 17 residues pruned to eliminate duplicates Z: 19 17.864 2.151 0.541 0.538 0.944 0.611 CB 1.296 18 residues pruned to eliminate duplicates Z: 8 9.728 1.988 0.349 0.528 1.000 0.571 CB 1.334 8 residues pruned to eliminate duplicates Z: 19 18.290 2.188 0.492 0.523 1.000 0.500 CB 1.291 19 residues pruned to eliminate duplicates Z: 18 19.084 2.238 0.635 0.562 0.941 0.647 CB 1.266 18 residues pruned to eliminate duplicates Z: 19 15.861 2.182 0.440 0.516 0.944 0.389 CB 1.241 19 residues pruned to eliminate duplicates Z: 18 16.980 2.217 0.351 0.550 0.941 0.647 CB 1.392 18 residues pruned to eliminate duplicates Z: 19 16.461 2.189 0.361 0.495 0.944 0.500 CB 1.385 18 residues pruned to eliminate duplicates Z: 10 12.695 1.801 0.553 0.599 0.889 0.556 CA 1.549 8 residues pruned to eliminate duplicates Z: 11 12.292 1.781 0.603 0.583 0.900 0.300 CB 1.397 10 residues pruned to eliminate duplicates Z: 12 15.502 1.818 0.570 0.877 0.909 0.727 CB 1.308 12 residues pruned to eliminate duplicates Z: 21 15.245 2.022 0.471 0.504 0.850 0.550 CB 1.343 19 residues pruned to eliminate duplicates Z: 9 15.488 1.836 0.800 0.743 1.000 0.125 CB 1.332 9 residues pruned to eliminate duplicates Z: 35 21.125 2.040 0.404 0.506 0.824 0.559 CB 1.527 35 residues pruned to eliminate duplicates Z: 29 19.389 2.006 0.350 0.495 0.893 0.536 CB 1.523 29 residues pruned to eliminate duplicates Z: 30 19.293 2.022 0.432 0.517 0.897 0.586 CB 1.357 30 residues pruned to eliminate duplicates Z: 30 21.732 2.043 0.479 0.555 0.862 0.517 CB 1.469 30 residues pruned to eliminate duplicates Z: 20 14.992 2.041 0.276 0.546 0.895 0.368 CB 1.411 20 residues pruned to eliminate duplicates Z: 29 19.861 2.015 0.426 0.522 0.893 0.500 CB 1.433 29 residues pruned to eliminate duplicates Z: 35 22.552 1.992 0.518 0.566 0.853 0.559 CB 1.407 35 residues pruned to eliminate duplicates Z: 30 21.267 2.015 0.433 0.582 0.862 0.517 CB 1.466 30 residues pruned to eliminate duplicates Z: 28 22.882 2.058 0.425 0.559 0.926 0.519 CB 1.530 28 residues pruned to eliminate duplicates Z: 30 20.307 2.036 0.371 0.525 0.897 0.517 CB 1.470 30 residues pruned to eliminate duplicates Z: 21 15.608 2.034 0.230 0.468 0.900 0.550 CB 1.601 21 residues pruned to eliminate duplicates Z: 29 21.165 2.052 0.471 0.569 0.893 0.393 CB 1.389 29 residues pruned to eliminate duplicates Z: 25 14.572 1.818 0.369 0.505 0.875 0.542 CB 1.360 25 residues pruned to eliminate duplicates Z: 41 22.335 1.998 0.399 0.507 0.900 0.525 CB 1.394 41 residues pruned to eliminate duplicates Z: 6 4.825 1.846 0.374 0.275 0.800 0.400 CA 1.373 6 residues pruned to eliminate duplicates Z: 24 14.379 1.998 0.268 0.493 0.870 0.565 CB 1.372 24 residues pruned to eliminate duplicates Z: 19 14.043 2.044 0.259 0.424 0.889 0.611 CB 1.566 19 residues pruned to eliminate duplicates Z: 19 14.358 2.007 0.241 0.490 0.889 0.556 CB 1.544 19 residues pruned to eliminate duplicates Z: 34 17.680 1.977 0.359 0.501 0.818 0.424 CB 1.400 34 residues pruned to eliminate duplicates Z: 30 18.606 2.058 0.342 0.567 0.828 0.586 CB 1.417 30 residues pruned to eliminate duplicates Z: 18 12.169 2.070 0.091 0.403 0.882 0.471 CB 1.640 18 residues pruned to eliminate duplicates Z: 11 6.220 1.744 0.002 0.519 0.900 0.500 N 1.228 11 residues pruned to eliminate duplicates Z: 38 18.487 1.942 0.363 0.481 0.838 0.432 CB 1.397 38 residues pruned to eliminate duplicates Z: 9 11.351 2.026 0.242 0.658 0.875 0.750 N 1.574 9 residues pruned to eliminate duplicates Z: 26 14.371 1.977 0.246 0.394 0.880 0.480 CB 1.484 26 residues pruned to eliminate duplicates Z: 34 19.701 1.985 0.417 0.540 0.879 0.455 CB 1.335 34 residues pruned to eliminate duplicates Z: 40 16.749 1.973 0.347 0.437 0.872 0.487 CB 1.235 40 residues pruned to eliminate duplicates Z: 23 11.957 1.873 0.265 0.387 0.909 0.500 CB 1.335 23 residues pruned to eliminate duplicates Z: 21 13.818 1.934 0.320 0.489 0.850 0.550 CB 1.440 21 residues pruned to eliminate duplicates Z: 39 22.316 2.006 0.356 0.535 0.895 0.658 CB 1.437 39 residues pruned to eliminate duplicates Z: 20 12.694 1.946 0.303 0.451 0.842 0.632 CB 1.434 20 residues pruned to eliminate duplicates Z: 19 14.880 1.973 0.376 0.474 0.889 0.556 CB 1.492 19 residues pruned to eliminate duplicates Z: 21 13.631 1.943 0.260 0.490 0.950 0.600 CB 1.323 21 residues pruned to eliminate duplicates Z: 20 9.580 1.896 0.231 0.258 0.895 0.263 N 1.389 20 residues pruned to eliminate duplicates Z: 21 10.532 1.889 0.207 0.317 0.900 0.400 N 1.405 21 residues pruned to eliminate duplicates Z: 6 5.009 1.839 -0.021 0.575 1.000 0.400 CB 1.157 6 residues pruned to eliminate duplicates Z: 20 15.486 1.957 0.335 0.492 0.947 0.526 CB 1.447 21 residues pruned to eliminate duplicates Z: 6 5.383 1.820 0.337 0.426 0.800 0.400 N 1.335 6 residues pruned to eliminate duplicates Z: 6 3.485 2.027 0.091 0.246 0.600 0.200 CB 1.576 6 residues pruned to eliminate duplicates Z: 7 2.364 2.083 0.044 0.228 0.500 0.167 N 1.219 8 residues pruned to eliminate duplicates Z: 6 6.096 1.788 0.493 0.345 0.800 0.400 CA 1.511 6 residues pruned to eliminate duplicates Z: 26 16.544 2.142 0.368 0.407 0.960 0.640 CB 1.298 26 residues pruned to eliminate duplicates Z: 6 5.213 1.640 0.800 0.403 0.800 0.600 O 1.093 6 residues pruned to eliminate duplicates Z: 26 16.605 2.175 0.420 0.387 0.880 0.560 CB 1.378 26 residues pruned to eliminate duplicates Z: 24 15.161 2.159 0.333 0.426 0.913 0.652 CB 1.299 24 residues pruned to eliminate duplicates Z: 29 15.587 2.144 0.387 0.350 0.821 0.571 CB 1.419 29 residues pruned to eliminate duplicates Z: 27 13.677 2.134 0.264 0.346 0.846 0.654 CB 1.388 27 residues pruned to eliminate duplicates Z: 24 15.411 2.203 0.323 0.405 0.870 0.565 CB 1.402 24 residues pruned to eliminate duplicates Z: 25 14.306 2.153 0.350 0.419 0.917 0.667 CB 1.193 25 residues pruned to eliminate duplicates Z: 24 10.749 2.132 0.217 0.376 0.783 0.522 CB 1.259 24 residues pruned to eliminate duplicates Z: 26 14.196 2.153 0.324 0.413 0.880 0.600 CB 1.239 26 residues pruned to eliminate duplicates Z: 25 15.153 2.246 0.167 0.400 0.875 0.500 CB 1.498 25 residues pruned to eliminate duplicates Z: 19 17.625 2.315 0.347 0.443 1.000 0.722 CB 1.413 19 residues pruned to eliminate duplicates Z: 24 16.413 2.219 0.357 0.384 0.913 0.565 CB 1.407 24 residues pruned to eliminate duplicates Z: 26 14.813 2.143 0.338 0.433 0.800 0.440 CB 1.384 26 residues pruned to eliminate duplicates 129 residues left after pruning, divided into chains as follows: A: 9 B: 10 C: 17 D: 20 E: 47 F: 26 CC for partial structure against native data = 15.85 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.747, Connect. = 0.779 for dens.mod. cycle 1 = 0.300, Contrast = 0.840, Connect. = 0.791 for dens.mod. cycle 2 = 0.300, Contrast = 0.928, Connect. = 0.808 for dens.mod. cycle 3 = 0.300, Contrast = 0.921, Connect. = 0.809 for dens.mod. cycle 4 = 0.300, Contrast = 0.914, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.906, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.898, Connect. = 0.812 for dens.mod. cycle 7 = 0.300, Contrast = 0.890, Connect. = 0.813 for dens.mod. cycle 8 = 0.300, Contrast = 0.884, Connect. = 0.814 for dens.mod. cycle 9 = 0.300, Contrast = 0.878, Connect. = 0.814 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 906 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 199 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.298 1.764 0.760 0.697 0.833 0.667 CB 0.962 B: 15 12.330 2.142 0.119 0.503 1.000 0.429 CB 1.371 C: 6 5.845 1.852 0.484 0.780 0.800 0.400 CB 0.929 D: 7 7.103 1.991 0.294 0.547 0.833 0.500 O 1.290 E: 21 15.160 2.231 0.380 0.439 0.850 0.550 CB 1.379 F: 8 6.253 1.769 0.197 0.827 1.000 1.000 CB 0.840 G: 7 7.237 1.791 -0.027 0.786 1.000 0.833 CB 1.318 H: 9 9.845 1.716 0.356 0.886 1.000 1.000 CB 1.080 8 residues pruned to eliminate duplicates I: 12 5.972 1.751 0.246 0.417 0.727 0.364 N 1.238 J: 13 17.406 2.087 0.489 0.811 1.000 0.750 CB 1.234 K: 18 9.585 1.774 0.346 0.355 0.824 0.412 CB 1.382 12 residues pruned to eliminate duplicates L: 10 8.910 2.091 0.163 0.567 1.000 0.556 CB 1.145 10 residues pruned to eliminate duplicates M: 20 9.016 1.692 0.212 0.407 0.895 0.526 CB 1.242 18 residues pruned to eliminate duplicates N: 21 12.297 1.843 0.231 0.444 0.950 0.550 CB 1.352 9 residues pruned to eliminate duplicates O: 19 13.181 2.084 0.405 0.452 0.889 0.389 CB 1.254 18 residues pruned to eliminate duplicates P: 11 11.004 2.171 0.323 0.881 0.900 0.700 CB 0.975 11 residues pruned to eliminate duplicates Q: 7 4.741 1.581 0.348 0.608 1.000 0.667 CB 0.819 R: 11 14.223 1.887 0.652 0.798 0.900 0.700 CB 1.235 S: 10 7.564 2.041 0.319 0.573 1.000 0.778 CB 0.873 T: 15 9.328 1.958 0.383 0.302 0.714 0.571 CB 1.608 15 residues pruned to eliminate duplicates U: 14 14.383 2.081 0.449 0.472 0.923 0.538 CB 1.475 13 residues pruned to eliminate duplicates V: 10 7.361 1.609 0.532 0.559 0.889 0.667 CB 1.058 10 residues pruned to eliminate duplicates W: 8 7.398 1.726 0.000 0.663 1.000 0.714 CB 1.393 8 residues pruned to eliminate duplicates X: 19 11.248 2.096 0.213 0.359 0.833 0.333 CB 1.457 18 residues pruned to eliminate duplicates Y: 11 8.064 1.631 0.593 0.408 0.900 0.600 CB 1.201 11 residues pruned to eliminate duplicates Z: 11 8.845 2.004 -0.023 0.578 0.900 0.500 CB 1.473 11 residues pruned to eliminate duplicates Z: 12 14.536 2.080 0.511 0.863 0.909 0.818 CB 1.126 12 residues pruned to eliminate duplicates Z: 8 8.882 1.799 0.056 0.820 1.000 1.000 CB 1.338 8 residues pruned to eliminate duplicates Z: 20 10.769 1.698 0.366 0.502 0.895 0.526 CB 1.188 20 residues pruned to eliminate duplicates Z: 18 8.437 2.113 0.022 0.370 0.824 0.529 CB 1.323 18 residues pruned to eliminate duplicates Z: 16 12.651 2.139 0.268 0.439 0.933 0.533 CB 1.374 16 residues pruned to eliminate duplicates Z: 13 8.796 1.696 0.802 0.671 0.833 0.333 CB 0.851 13 residues pruned to eliminate duplicates Z: 16 8.655 2.070 0.308 0.369 0.867 0.600 CB 1.096 16 residues pruned to eliminate duplicates Z: 16 8.123 2.075 -0.009 0.487 1.000 0.533 CB 1.033 15 residues pruned to eliminate duplicates Z: 7 6.239 1.639 0.299 0.532 1.000 0.667 CB 1.159 7 residues pruned to eliminate duplicates Z: 25 8.202 1.952 0.153 0.404 0.792 0.542 CB 1.039 25 residues pruned to eliminate duplicates Z: 7 7.508 2.057 0.265 0.876 0.833 0.667 CB 1.027 Z: 13 10.292 2.070 0.110 0.553 0.833 0.667 CB 1.474 13 residues pruned to eliminate duplicates Z: 11 15.421 2.130 0.364 0.861 0.900 0.700 CB 1.370 12 residues pruned to eliminate duplicates Z: 6 3.139 1.715 0.307 0.691 1.000 0.800 CB 0.526 6 residues pruned to eliminate duplicates Z: 9 11.297 2.101 0.482 0.799 0.875 0.750 CB 1.128 9 residues pruned to eliminate duplicates Z: 7 7.811 1.971 0.489 0.542 0.833 0.500 N 1.251 Z: 13 14.077 1.959 0.586 0.743 0.833 0.583 CB 1.263 13 residues pruned to eliminate duplicates Z: 6 5.216 1.770 0.299 0.524 1.000 0.600 CB 0.992 Z: 6 4.297 2.048 -0.186 0.670 0.800 0.800 CB 1.231 Z: 8 8.854 2.107 0.328 0.465 0.857 0.714 CB 1.445 8 residues pruned to eliminate duplicates Z: 8 5.072 1.855 0.578 0.326 0.714 0.429 CB 1.109 8 residues pruned to eliminate duplicates Z: 7 3.326 1.859 0.617 0.251 0.667 0.333 CB 0.902 Z: 11 5.786 1.821 0.159 0.293 0.800 0.500 O 1.366 6 residues pruned to eliminate duplicates Z: 6 5.580 1.994 0.563 0.583 0.600 0.400 N 1.232 6 residues pruned to eliminate duplicates Z: 10 10.144 2.048 0.426 0.617 0.778 0.556 CB 1.333 10 residues pruned to eliminate duplicates Z: 11 8.901 2.115 0.401 0.733 0.800 0.600 CB 0.963 11 residues pruned to eliminate duplicates Z: 7 5.475 1.680 0.292 0.719 1.000 0.667 CB 0.845 7 residues pruned to eliminate duplicates Z: 6 10.921 2.111 0.415 0.832 1.000 1.000 CB 1.228 6 residues pruned to eliminate duplicates Z: 6 3.111 1.662 0.186 0.617 1.000 0.600 CB 0.632 6 residues pruned to eliminate duplicates Z: 10 5.028 1.891 0.242 0.427 0.778 0.333 CB 0.989 7 residues pruned to eliminate duplicates Z: 10 8.955 2.068 0.395 0.509 0.889 0.556 CB 1.153 Z: 8 11.020 1.891 0.783 0.702 0.857 0.286 CB 1.199 8 residues pruned to eliminate duplicates Z: 13 8.443 2.047 0.059 0.523 0.917 0.583 CB 1.198 13 residues pruned to eliminate duplicates Z: 18 11.767 1.741 0.427 0.465 0.941 0.588 CB 1.265 19 residues pruned to eliminate duplicates 6 1.543 1.608 -0.099 0.298 0.800 0.400 CB 0.746 ? Z: 13 7.322 2.032 0.423 0.597 0.833 0.500 CB 0.799 13 residues pruned to eliminate duplicates Z: 11 5.518 1.972 0.474 0.790 0.900 0.700 CB 0.517 8 residues pruned to eliminate duplicates Z: 16 11.283 2.138 0.160 0.461 0.933 0.467 CB 1.310 16 residues pruned to eliminate duplicates Z: 14 12.058 2.050 0.329 0.591 0.846 0.692 CB 1.329 14 residues pruned to eliminate duplicates Z: 9 11.716 1.752 0.480 0.818 1.000 1.000 CB 1.212 9 residues pruned to eliminate duplicates Z: 17 12.225 2.107 0.159 0.450 0.938 0.562 CB 1.405 17 residues pruned to eliminate duplicates Z: 6 3.355 1.190 0.959 0.674 0.800 0.400 N 0.685 6 residues pruned to eliminate duplicates Z: 12 12.847 1.729 0.799 0.846 0.818 0.636 N 1.131 12 residues pruned to eliminate duplicates Z: 8 10.776 1.755 0.429 0.774 1.000 0.714 CB 1.275 Z: 13 6.902 1.777 0.296 0.381 0.917 0.333 CB 1.071 Z: 16 7.357 2.015 0.150 0.310 1.000 0.467 CB 1.012 16 residues pruned to eliminate duplicates Z: 7 4.217 1.760 0.100 0.467 1.000 0.667 CB 0.920 Z: 9 2.465 1.540 0.289 0.353 0.625 0.375 CB 0.824 Z: 12 7.521 2.090 0.041 0.353 1.000 0.545 CB 1.222 12 residues pruned to eliminate duplicates Z: 8 4.054 1.354 0.801 0.330 0.714 0.429 O 1.060 Z: 8 9.099 1.742 1.130 0.802 0.857 0.429 CB 0.830 8 residues pruned to eliminate duplicates Z: 11 3.988 1.748 0.048 0.415 0.600 0.300 O 1.254 11 residues pruned to eliminate duplicates Z: 6 5.602 1.992 -0.061 0.707 0.800 0.600 O 1.388 Z: 7 5.147 1.751 0.330 0.395 1.000 0.500 CB 1.008 Using tripeptides from previous cycle as seeds Z: 9 15.870 1.881 0.745 0.752 1.000 0.625 CB 1.365 9 residues pruned to eliminate duplicates Z: 8 12.954 1.872 0.651 0.761 1.000 0.857 CB 1.257 8 residues pruned to eliminate duplicates Z: 14 12.018 1.987 0.645 0.475 0.846 0.538 CB 1.236 14 residues pruned to eliminate duplicates Z: 9 9.512 1.633 0.276 0.830 1.000 0.625 CB 1.214 9 residues pruned to eliminate duplicates Z: 9 7.035 1.912 0.864 0.568 0.750 0.625 CB 0.871 9 residues pruned to eliminate duplicates Z: 7 10.291 2.014 0.889 0.648 0.833 0.333 CB 1.154 7 residues pruned to eliminate duplicates Z: 8 8.504 1.822 0.748 0.739 1.000 0.571 CB 0.815 8 residues pruned to eliminate duplicates Z: 8 3.819 1.769 0.212 0.258 0.857 0.429 N 1.036 9 residues pruned to eliminate duplicates Z: 7 5.088 1.589 0.554 0.307 1.000 0.167 O 1.042 7 residues pruned to eliminate duplicates Z: 16 10.304 2.088 0.209 0.532 0.867 0.467 CB 1.179 16 residues pruned to eliminate duplicates Z: 16 14.809 2.052 0.290 0.600 0.933 0.400 CB 1.407 16 residues pruned to eliminate duplicates Z: 6 2.110 1.830 0.473 0.209 0.600 0.400 CB 0.823 6 residues pruned to eliminate duplicates Z: 17 18.371 2.166 0.413 0.606 0.938 0.688 CB 1.447 17 residues pruned to eliminate duplicates Z: 6 7.390 1.668 0.582 0.469 1.000 1.000 CB 1.293 6 residues pruned to eliminate duplicates Z: 17 13.780 2.150 0.182 0.507 0.938 0.625 CB 1.436 17 residues pruned to eliminate duplicates Z: 18 10.051 1.975 0.374 0.436 0.824 0.471 CB 1.165 15 residues pruned to eliminate duplicates Z: 12 9.806 2.089 0.315 0.711 0.818 0.818 CB 1.086 12 residues pruned to eliminate duplicates Z: 13 13.875 2.258 0.325 0.573 0.917 0.583 CB 1.360 13 residues pruned to eliminate duplicates Z: 12 11.881 2.210 0.246 0.631 0.818 0.455 CB 1.405 12 residues pruned to eliminate duplicates Z: 18 12.130 2.056 0.502 0.429 0.824 0.412 CB 1.245 21 residues pruned to eliminate duplicates Z: 11 20.738 2.178 0.491 0.872 1.000 0.800 CB 1.471 11 residues pruned to eliminate duplicates Z: 12 19.501 2.156 0.537 0.785 1.000 0.727 CB 1.381 12 residues pruned to eliminate duplicates Z: 11 15.401 2.159 0.430 0.821 0.900 0.600 CB 1.326 11 residues pruned to eliminate duplicates Z: 15 14.624 2.104 0.429 0.560 0.929 0.429 CB 1.320 15 residues pruned to eliminate duplicates Z: 15 11.251 2.125 0.406 0.499 0.857 0.357 CB 1.175 15 residues pruned to eliminate duplicates Z: 26 12.507 1.887 0.460 0.396 0.880 0.440 CB 1.152 26 residues pruned to eliminate duplicates Z: 13 15.613 2.162 0.583 0.585 0.833 0.500 CB 1.457 13 residues pruned to eliminate duplicates Z: 18 15.937 2.157 0.441 0.531 0.941 0.647 CB 1.281 18 residues pruned to eliminate duplicates Z: 18 12.744 2.185 0.326 0.530 0.824 0.471 CB 1.258 18 residues pruned to eliminate duplicates Z: 18 13.142 2.185 0.256 0.555 0.882 0.588 CB 1.249 18 residues pruned to eliminate duplicates Z: 18 14.410 2.197 0.202 0.524 1.000 0.765 CB 1.292 18 residues pruned to eliminate duplicates Z: 19 13.739 2.120 0.388 0.550 0.889 0.778 CB 1.179 19 residues pruned to eliminate duplicates Z: 19 17.636 2.137 0.431 0.543 1.000 0.667 CB 1.303 18 residues pruned to eliminate duplicates Z: 11 13.913 1.914 0.612 0.577 0.900 0.400 CB 1.471 16 residues pruned to eliminate duplicates Z: 14 13.852 1.754 0.664 0.697 0.846 0.231 CB 1.300 14 residues pruned to eliminate duplicates Z: 12 5.888 1.883 0.545 0.290 0.727 0.364 CB 1.063 12 residues pruned to eliminate duplicates Z: 11 6.045 1.929 0.513 0.321 0.700 0.400 CB 1.140 10 residues pruned to eliminate duplicates Z: 13 14.556 1.753 0.834 0.740 0.833 0.583 CB 1.265 11 residues pruned to eliminate duplicates Z: 8 11.553 1.648 1.145 0.692 0.857 0.714 CB 1.209 8 residues pruned to eliminate duplicates Z: 17 8.461 1.871 0.456 0.483 0.750 0.375 CB 1.053 17 residues pruned to eliminate duplicates Z: 21 12.867 1.934 0.665 0.451 0.700 0.200 CB 1.343 20 residues pruned to eliminate duplicates Z: 12 11.774 1.659 0.842 0.788 0.818 0.364 CB 1.103 12 residues pruned to eliminate duplicates Z: 11 13.951 1.788 0.843 0.771 1.000 0.300 N 1.053 11 residues pruned to eliminate duplicates Z: 21 14.697 1.949 0.475 0.500 0.900 0.500 CB 1.270 24 residues pruned to eliminate duplicates Z: 12 11.030 1.699 0.965 0.742 0.909 0.636 CB 0.882 12 residues pruned to eliminate duplicates Z: 24 10.520 1.820 0.261 0.427 0.826 0.435 CB 1.248 24 residues pruned to eliminate duplicates Z: 25 18.882 1.976 0.499 0.554 0.917 0.500 CB 1.347 25 residues pruned to eliminate duplicates Z: 30 16.931 1.870 0.386 0.522 0.931 0.517 CB 1.275 30 residues pruned to eliminate duplicates Z: 11 6.954 1.984 -0.098 0.475 0.900 0.600 CB 1.401 18 residues pruned to eliminate duplicates Z: 28 13.673 1.844 0.387 0.484 0.778 0.444 CB 1.344 28 residues pruned to eliminate duplicates Z: 21 11.075 1.826 0.136 0.475 0.900 0.550 CB 1.360 21 residues pruned to eliminate duplicates Z: 34 10.999 1.869 0.239 0.404 0.697 0.303 CB 1.312 34 residues pruned to eliminate duplicates Z: 21 9.422 1.794 0.276 0.467 0.750 0.550 CB 1.270 21 residues pruned to eliminate duplicates Z: 8 2.731 1.500 0.105 0.111 0.857 0.286 CB 1.189 8 residues pruned to eliminate duplicates Z: 19 8.268 1.889 -0.007 0.331 0.889 0.389 CB 1.407 19 residues pruned to eliminate duplicates Z: 20 9.572 1.832 0.100 0.492 0.842 0.632 CB 1.304 20 residues pruned to eliminate duplicates Z: 15 5.823 1.814 0.121 0.259 0.929 0.571 CB 1.086 15 residues pruned to eliminate duplicates Z: 21 9.672 1.879 0.112 0.403 0.850 0.550 CB 1.348 21 residues pruned to eliminate duplicates Z: 17 6.609 1.735 0.100 0.259 1.000 0.438 CB 1.141 17 residues pruned to eliminate duplicates Z: 8 5.502 1.752 -0.078 0.623 0.857 0.714 CB 1.338 8 residues pruned to eliminate duplicates Z: 10 6.283 1.577 0.127 0.546 0.889 0.556 N 1.267 10 residues pruned to eliminate duplicates Z: 9 6.701 1.723 0.179 0.507 0.875 0.625 CB 1.325 9 residues pruned to eliminate duplicates Z: 11 7.299 1.681 0.284 0.491 1.000 0.600 CB 1.079 11 residues pruned to eliminate duplicates Z: 11 8.818 1.679 0.451 0.502 1.000 0.700 CB 1.142 11 residues pruned to eliminate duplicates Z: 11 8.445 1.643 0.386 0.514 1.000 0.900 CB 1.156 11 residues pruned to eliminate duplicates Z: 23 11.428 1.836 0.277 0.433 0.864 0.500 CB 1.289 23 residues pruned to eliminate duplicates Z: 11 8.694 1.697 0.320 0.567 1.000 0.600 CB 1.150 11 residues pruned to eliminate duplicates Z: 19 9.019 1.736 0.112 0.537 0.889 0.556 CB 1.195 19 residues pruned to eliminate duplicates Z: 18 10.694 1.770 0.311 0.429 0.882 0.529 N 1.364 18 residues pruned to eliminate duplicates Z: 20 10.454 1.757 0.316 0.437 0.895 0.579 CB 1.237 20 residues pruned to eliminate duplicates Z: 28 11.458 1.797 0.284 0.354 0.926 0.407 CB 1.208 28 residues pruned to eliminate duplicates Z: 8 8.575 1.872 0.497 0.558 0.857 0.429 N 1.275 8 residues pruned to eliminate duplicates Z: 16 8.723 1.805 0.397 0.364 0.800 0.467 CB 1.293 16 residues pruned to eliminate duplicates Z: 20 10.205 1.721 0.383 0.364 0.895 0.368 CB 1.273 20 residues pruned to eliminate duplicates Z: 32 14.053 1.809 0.345 0.430 0.903 0.613 CB 1.235 31 residues pruned to eliminate duplicates Z: 6 9.138 2.041 0.475 0.448 1.000 0.400 CB 1.432 6 residues pruned to eliminate duplicates Z: 18 12.301 2.296 0.143 0.474 0.824 0.529 CB 1.417 18 residues pruned to eliminate duplicates Z: 21 15.327 2.219 0.272 0.424 0.950 0.650 CB 1.383 21 residues pruned to eliminate duplicates Z: 6 4.302 1.782 0.345 0.300 1.000 0.400 CB 1.003 6 residues pruned to eliminate duplicates Z: 24 11.125 2.111 0.269 0.350 0.783 0.391 CB 1.303 24 residues pruned to eliminate duplicates Z: 20 11.676 2.141 0.286 0.402 0.895 0.526 CB 1.207 16 residues pruned to eliminate duplicates Z: 10 11.286 1.828 0.776 0.583 0.889 0.778 CB 1.204 12 residues pruned to eliminate duplicates Z: 7 14.967 2.214 0.512 0.576 1.000 0.500 CB 1.697 7 residues pruned to eliminate duplicates Z: 26 14.881 2.120 0.396 0.384 0.920 0.520 CB 1.237 23 residues pruned to eliminate duplicates 123 residues left after pruning, divided into chains as follows: A: 9 B: 8 C: 17 D: 19 E: 47 F: 23 CC for partial structure against native data = 17.09 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.692, Connect. = 0.778 for dens.mod. cycle 1 = 0.300, Contrast = 0.776, Connect. = 0.792 for dens.mod. cycle 2 = 0.300, Contrast = 0.878, Connect. = 0.809 for dens.mod. cycle 3 = 0.300, Contrast = 0.881, Connect. = 0.809 for dens.mod. cycle 4 = 0.300, Contrast = 0.880, Connect. = 0.810 for dens.mod. cycle 5 = 0.300, Contrast = 0.878, Connect. = 0.812 for dens.mod. cycle 6 = 0.300, Contrast = 0.872, Connect. = 0.813 for dens.mod. cycle 7 = 0.300, Contrast = 0.870, Connect. = 0.814 for dens.mod. cycle 8 = 0.300, Contrast = 0.865, Connect. = 0.814 for dens.mod. cycle 9 = 0.300, Contrast = 0.862, Connect. = 0.815 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 919 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 211 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 9.159 1.891 0.240 0.713 1.000 0.600 O 1.440 B: 7 8.933 2.006 -0.067 0.827 1.000 1.000 CB 1.469 C: 13 14.889 2.236 0.211 0.508 1.000 0.417 CB 1.575 D: 20 11.815 1.909 0.182 0.455 0.947 0.526 CB 1.328 E: 11 10.065 1.894 0.233 0.632 1.000 0.700 CB 1.204 11 residues pruned to eliminate duplicates F: 17 16.370 2.241 0.219 0.512 1.000 0.562 CB 1.480 14 residues pruned to eliminate duplicates G: 23 14.296 2.136 0.297 0.418 0.909 0.455 CB 1.318 H: 8 13.115 1.880 0.192 0.879 1.000 1.000 CB 1.604 7 residues pruned to eliminate duplicates I: 16 16.466 2.242 0.282 0.582 0.933 0.733 CB 1.465 16 residues pruned to eliminate duplicates J: 8 6.674 1.854 0.260 0.646 0.857 0.714 CB 1.099 K: 19 10.489 2.226 0.065 0.423 0.778 0.500 CB 1.453 19 residues pruned to eliminate duplicates L: 16 16.940 2.251 0.084 0.634 1.000 0.800 CB 1.582 15 residues pruned to eliminate duplicates M: 8 5.194 1.903 0.113 0.413 0.857 0.429 O 1.184 N: 16 16.382 2.279 0.224 0.562 0.933 0.800 CB 1.531 16 residues pruned to eliminate duplicates O: 26 13.781 2.058 0.310 0.395 0.880 0.440 CB 1.298 23 residues pruned to eliminate duplicates P: 17 18.152 2.274 0.233 0.588 0.938 0.688 CB 1.586 17 residues pruned to eliminate duplicates Q: 19 13.623 2.188 0.457 0.457 0.833 0.500 CB 1.264 19 residues pruned to eliminate duplicates R: 10 10.200 1.686 0.539 0.798 1.000 0.667 CB 1.010 8 residues pruned to eliminate duplicates S: 12 16.113 2.129 0.558 0.784 0.909 0.455 CB 1.254 T: 19 12.379 1.905 0.209 0.506 0.889 0.667 CB 1.416 19 residues pruned to eliminate duplicates U: 8 9.899 1.924 0.123 0.710 1.000 0.714 N 1.432 8 residues pruned to eliminate duplicates V: 12 7.273 1.987 0.171 0.538 0.818 0.727 CB 1.110 10 residues pruned to eliminate duplicates W: 8 5.887 1.550 0.314 0.677 0.857 0.714 CB 1.083 X: 20 13.220 1.950 0.266 0.477 0.895 0.632 CB 1.406 20 residues pruned to eliminate duplicates Y: 12 14.936 2.049 0.314 0.846 1.000 0.727 CB 1.242 13 residues pruned to eliminate duplicates Z: 15 13.693 1.962 0.209 0.699 1.000 0.714 CB 1.287 12 residues pruned to eliminate duplicates Z: 33 16.415 1.967 0.280 0.540 0.906 0.500 CB 1.223 12 residues pruned to eliminate duplicates Z: 16 9.005 2.007 0.215 0.460 0.733 0.400 CB 1.355 16 residues pruned to eliminate duplicates Z: 17 17.565 2.226 0.339 0.557 0.938 0.625 CB 1.486 17 residues pruned to eliminate duplicates Z: 7 7.443 1.861 0.270 0.838 0.833 0.667 CB 1.152 7 residues pruned to eliminate duplicates Z: 10 5.750 1.868 0.385 0.426 0.778 0.556 CB 1.029 Z: 16 16.516 2.127 0.293 0.566 1.000 0.667 CB 1.454 16 residues pruned to eliminate duplicates Z: 9 6.038 1.852 0.412 0.836 0.875 0.750 CB 0.698 Z: 9 7.027 1.722 0.422 0.630 1.000 0.625 CB 0.897 9 residues pruned to eliminate duplicates Z: 10 5.469 1.917 0.287 0.313 0.889 0.444 CB 1.023 Z: 20 16.357 1.995 0.414 0.588 0.842 0.368 CB 1.452 20 residues pruned to eliminate duplicates Z: 11 8.490 1.760 0.316 0.540 0.900 0.700 CB 1.239 11 residues pruned to eliminate duplicates Z: 11 15.843 1.918 0.891 0.804 0.900 0.500 N 1.178 10 residues pruned to eliminate duplicates Z: 7 6.819 2.094 -0.071 0.853 1.000 1.000 CB 1.057 8 residues pruned to eliminate duplicates Z: 16 16.221 2.211 0.308 0.569 1.000 0.600 CB 1.354 16 residues pruned to eliminate duplicates Z: 10 6.753 2.002 0.018 0.528 1.000 0.667 CB 1.075 10 residues pruned to eliminate duplicates Z: 13 7.679 1.962 0.325 0.718 0.917 0.667 CB 0.764 13 residues pruned to eliminate duplicates Z: 8 5.456 1.783 0.225 0.745 0.857 0.571 CB 0.885 Z: 21 12.464 2.225 0.206 0.466 0.800 0.550 CB 1.344 23 residues pruned to eliminate duplicates Z: 15 16.677 2.077 0.309 0.585 1.000 0.500 CB 1.511 15 residues pruned to eliminate duplicates Z: 11 16.191 2.168 0.468 0.609 0.900 0.800 CB 1.612 11 residues pruned to eliminate duplicates Z: 9 8.660 1.789 0.269 0.476 1.000 0.625 CB 1.381 Z: 7 5.795 1.893 0.260 0.315 0.833 0.500 CB 1.460 Z: 24 12.097 2.141 0.132 0.414 0.826 0.435 CB 1.379 24 residues pruned to eliminate duplicates Z: 9 11.410 1.725 0.589 0.817 1.000 0.625 CB 1.118 8 residues pruned to eliminate duplicates Z: 15 17.437 2.046 0.357 0.611 1.000 0.643 CB 1.511 15 residues pruned to eliminate duplicates Z: 20 11.609 1.845 0.253 0.482 0.895 0.526 CB 1.311 20 residues pruned to eliminate duplicates Z: 12 12.701 2.087 0.248 0.806 0.909 0.727 CB 1.239 12 residues pruned to eliminate duplicates Z: 6 6.050 1.495 0.881 0.507 0.800 0.400 CB 1.194 6 residues pruned to eliminate duplicates Z: 6 6.076 1.898 0.161 0.480 1.000 0.800 CB 1.259 Z: 20 15.270 1.920 0.419 0.524 0.895 0.579 CB 1.403 20 residues pruned to eliminate duplicates Z: 19 8.058 1.794 0.205 0.402 0.889 0.611 CB 1.095 19 residues pruned to eliminate duplicates Z: 12 10.667 1.664 0.410 0.822 0.909 0.818 CB 1.141 10 residues pruned to eliminate duplicates Z: 10 5.066 2.016 0.117 0.780 0.889 0.667 CB 0.659 Z: 6 3.127 1.439 0.209 0.547 0.800 0.600 O 0.960 Z: 7 11.140 2.381 0.327 0.384 1.000 0.833 CB 1.628 7 residues pruned to eliminate duplicates Z: 12 11.992 1.838 0.570 0.731 0.818 0.545 N 1.244 12 residues pruned to eliminate duplicates Z: 11 5.383 1.735 0.663 0.294 0.700 0.500 CB 1.062 16 residues pruned to eliminate duplicates Z: 9 7.666 1.951 0.186 0.656 1.000 0.625 CB 1.013 Z: 9 5.219 1.767 0.125 0.671 0.875 0.625 CB 0.905 Z: 16 14.884 2.237 0.337 0.533 0.933 0.533 CB 1.332 16 residues pruned to eliminate duplicates Z: 10 5.399 1.748 0.196 0.494 0.667 0.556 N 1.300 10 residues pruned to eliminate duplicates Z: 7 9.695 2.053 0.313 0.594 1.000 0.667 CB 1.342 7 residues pruned to eliminate duplicates Z: 7 4.309 1.783 0.126 0.614 1.000 0.833 CB 0.787 7 residues pruned to eliminate duplicates Z: 6 2.371 1.818 0.073 0.331 1.000 0.600 CB 0.654 Z: 6 8.313 2.116 -0.079 0.783 1.000 0.600 CB 1.487 Z: 9 7.029 2.024 0.212 0.837 1.000 0.750 CB 0.758 8 residues pruned to eliminate duplicates Z: 9 6.127 1.673 0.623 0.276 0.875 0.500 CB 1.176 Z: 15 12.057 2.037 0.229 0.552 1.000 0.500 CB 1.224 15 residues pruned to eliminate duplicates 6 1.754 1.285 0.189 0.298 0.600 0.600 O 1.071 ? Z: 12 7.310 2.082 0.092 0.534 0.818 0.545 CB 1.145 12 residues pruned to eliminate duplicates Z: 7 3.193 1.702 0.779 0.426 0.500 0.167 CB 0.930 Z: 6 7.910 1.944 0.267 0.679 1.000 1.000 CB 1.218 6 residues pruned to eliminate duplicates Z: 7 6.042 1.275 1.002 0.804 1.000 0.667 N 0.741 Z: 6 4.184 1.751 0.445 0.287 0.800 0.200 CB 1.174 Z: 17 13.086 1.916 0.296 0.532 0.875 0.625 CB 1.460 17 residues pruned to eliminate duplicates Z: 12 11.999 1.914 0.630 0.751 0.727 0.545 N 1.275 12 residues pruned to eliminate duplicates Z: 16 13.997 1.973 0.334 0.575 0.933 0.600 CB 1.368 16 residues pruned to eliminate duplicates Z: 8 3.188 1.404 0.329 0.452 0.857 0.286 CB 0.791 Z: 11 13.085 1.729 0.591 0.790 1.000 0.900 CB 1.167 11 residues pruned to eliminate duplicates Z: 6 4.047 1.811 0.499 0.484 0.600 0.400 CB 1.128 6 residues pruned to eliminate duplicates Z: 10 5.727 1.761 0.584 0.381 0.667 0.333 CB 1.165 Z: 20 11.198 1.864 0.362 0.385 0.789 0.474 N 1.449 20 residues pruned to eliminate duplicates Z: 12 8.571 1.634 0.548 0.782 1.000 0.909 CB 0.797 12 residues pruned to eliminate duplicates Z: 19 9.863 2.140 0.241 0.427 0.833 0.444 CB 1.133 19 residues pruned to eliminate duplicates Z: 7 2.933 1.888 0.321 0.260 0.667 0.333 CB 0.948 7 residues pruned to eliminate duplicates Z: 7 7.281 1.762 0.481 0.722 0.833 0.833 CB 1.119 Z: 6 4.076 1.738 0.170 0.396 0.800 0.200 N 1.251 Z: 20 11.130 1.940 0.146 0.386 0.895 0.526 CB 1.450 20 residues pruned to eliminate duplicates Z: 10 3.234 1.637 0.250 0.241 0.556 0.556 N 1.281 Z: 10 11.561 1.837 0.833 0.861 0.889 0.556 CB 0.946 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 10.496 1.956 0.513 0.627 0.889 0.556 CB 1.179 10 residues pruned to eliminate duplicates Z: 9 9.783 2.082 0.224 0.665 1.000 0.625 CB 1.165 9 residues pruned to eliminate duplicates Z: 21 12.682 2.029 0.297 0.396 0.900 0.300 CB 1.337 21 residues pruned to eliminate duplicates Z: 9 9.949 2.099 0.303 0.683 0.875 0.625 CB 1.242 9 residues pruned to eliminate duplicates Z: 9 9.157 2.077 0.422 0.673 0.875 0.375 CB 1.068 10 residues pruned to eliminate duplicates Z: 12 12.553 1.709 0.550 0.801 1.000 0.818 CB 1.099 10 residues pruned to eliminate duplicates Z: 9 15.777 1.994 0.763 0.740 1.000 0.875 CB 1.279 10 residues pruned to eliminate duplicates Z: 6 3.151 2.070 0.070 0.447 0.800 0.400 CB 0.840 6 residues pruned to eliminate duplicates Z: 18 18.760 2.159 0.291 0.586 1.000 0.706 CB 1.503 18 residues pruned to eliminate duplicates Z: 6 6.188 1.647 0.624 0.282 1.000 0.600 CB 1.323 6 residues pruned to eliminate duplicates Z: 18 15.398 2.224 0.288 0.537 0.882 0.706 CB 1.424 18 residues pruned to eliminate duplicates Z: 17 18.543 2.257 0.449 0.568 0.875 0.688 CB 1.516 17 residues pruned to eliminate duplicates Z: 17 19.706 2.265 0.412 0.571 0.938 0.625 CB 1.535 17 residues pruned to eliminate duplicates Z: 17 18.793 2.261 0.313 0.561 1.000 0.750 CB 1.491 17 residues pruned to eliminate duplicates Z: 18 16.523 2.159 0.318 0.582 0.941 0.765 CB 1.384 18 residues pruned to eliminate duplicates Z: 17 19.158 2.296 0.334 0.589 0.938 0.750 CB 1.531 17 residues pruned to eliminate duplicates Z: 13 16.921 2.218 0.330 0.677 0.917 0.667 CB 1.535 13 residues pruned to eliminate duplicates Z: 12 19.557 2.147 0.483 0.856 1.000 0.727 CB 1.366 12 residues pruned to eliminate duplicates Z: 12 16.882 2.059 0.468 0.847 1.000 0.909 CB 1.251 12 residues pruned to eliminate duplicates Z: 15 12.608 2.063 0.583 0.516 0.786 0.571 CB 1.292 15 residues pruned to eliminate duplicates Z: 17 13.512 2.103 0.343 0.487 0.812 0.625 CB 1.493 17 residues pruned to eliminate duplicates Z: 15 14.262 2.091 0.445 0.488 1.000 0.357 CB 1.277 15 residues pruned to eliminate duplicates Z: 15 13.240 2.145 0.353 0.560 0.929 0.643 CB 1.240 15 residues pruned to eliminate duplicates Z: 18 11.548 2.118 0.648 0.432 0.647 0.471 CB 1.330 18 residues pruned to eliminate duplicates Z: 18 11.873 2.047 0.280 0.477 0.824 0.412 CB 1.367 18 residues pruned to eliminate duplicates Z: 18 15.879 2.212 0.407 0.437 0.882 0.471 CB 1.496 23 residues pruned to eliminate duplicates Z: 9 12.931 2.020 0.605 0.544 1.000 0.875 CB 1.350 8 residues pruned to eliminate duplicates Z: 8 15.636 2.053 0.620 0.563 1.000 1.000 N 1.671 9 residues pruned to eliminate duplicates Z: 6 9.448 2.178 0.145 0.722 1.000 0.800 CB 1.386 6 residues pruned to eliminate duplicates Z: 21 15.952 2.109 0.481 0.520 0.850 0.650 CB 1.316 21 residues pruned to eliminate duplicates Z: 22 9.918 1.995 0.661 0.406 0.667 0.381 CB 1.082 22 residues pruned to eliminate duplicates Z: 10 6.913 1.974 0.680 0.290 0.667 0.222 CB 1.318 15 residues pruned to eliminate duplicates Z: 6 3.016 1.984 0.372 0.193 0.800 0.400 CB 0.894 6 residues pruned to eliminate duplicates Z: 10 7.322 1.931 0.650 0.342 0.667 0.111 CB 1.364 18 residues pruned to eliminate duplicates Z: 13 14.597 1.939 0.433 0.677 0.917 0.750 CB 1.405 13 residues pruned to eliminate duplicates Z: 9 8.074 1.910 0.643 0.550 0.875 0.250 CB 0.990 9 residues pruned to eliminate duplicates Z: 19 8.701 1.979 0.300 0.323 0.778 0.389 CB 1.244 19 residues pruned to eliminate duplicates Z: 12 6.301 1.984 0.341 0.320 0.727 0.455 CB 1.198 12 residues pruned to eliminate duplicates Z: 12 12.620 1.918 0.660 0.603 0.727 0.364 N 1.489 13 residues pruned to eliminate duplicates Z: 13 11.558 1.884 0.469 0.777 0.833 0.500 N 1.133 13 residues pruned to eliminate duplicates Z: 19 13.884 1.990 0.378 0.567 0.833 0.444 CB 1.342 19 residues pruned to eliminate duplicates Z: 19 14.920 2.033 0.312 0.532 0.889 0.389 CB 1.437 19 residues pruned to eliminate duplicates Z: 19 14.683 2.055 0.411 0.527 0.833 0.444 CB 1.395 19 residues pruned to eliminate duplicates Z: 19 13.868 2.016 0.344 0.557 0.889 0.389 CB 1.284 19 residues pruned to eliminate duplicates Z: 18 15.118 2.091 0.381 0.540 0.824 0.471 CB 1.482 18 residues pruned to eliminate duplicates Z: 32 14.456 1.981 0.245 0.496 0.839 0.387 CB 1.260 32 residues pruned to eliminate duplicates Z: 40 18.972 1.990 0.268 0.461 0.897 0.538 CB 1.396 40 residues pruned to eliminate duplicates Z: 18 15.647 2.074 0.417 0.566 0.941 0.471 CB 1.287 18 residues pruned to eliminate duplicates Z: 24 16.355 2.059 0.407 0.496 0.870 0.478 CB 1.360 24 residues pruned to eliminate duplicates Z: 34 15.947 1.968 0.220 0.529 0.879 0.576 CB 1.278 34 residues pruned to eliminate duplicates Z: 9 6.786 2.100 0.105 0.496 0.750 0.500 CB 1.385 9 residues pruned to eliminate duplicates Z: 30 13.049 1.970 0.262 0.527 0.793 0.552 CB 1.197 30 residues pruned to eliminate duplicates Z: 9 7.125 2.109 -0.022 0.415 0.875 0.500 CB 1.525 9 residues pruned to eliminate duplicates Z: 17 9.843 1.991 0.087 0.455 0.938 0.625 CB 1.270 17 residues pruned to eliminate duplicates Z: 30 14.042 1.956 0.220 0.492 0.897 0.483 CB 1.229 30 residues pruned to eliminate duplicates Z: 30 15.782 1.966 0.277 0.554 0.897 0.621 CB 1.236 30 residues pruned to eliminate duplicates Z: 10 10.234 1.891 0.259 0.557 0.889 0.444 CB 1.526 10 residues pruned to eliminate duplicates Z: 11 9.431 1.907 0.134 0.477 1.000 0.600 CB 1.412 11 residues pruned to eliminate duplicates Z: 20 12.574 1.948 0.155 0.492 0.895 0.579 CB 1.444 20 residues pruned to eliminate duplicates Z: 21 11.998 1.805 0.332 0.438 0.850 0.600 N 1.399 21 residues pruned to eliminate duplicates Z: 12 8.950 1.899 0.043 0.503 0.909 0.545 CB 1.493 12 residues pruned to eliminate duplicates Z: 20 12.064 1.922 0.251 0.502 0.895 0.579 CB 1.284 20 residues pruned to eliminate duplicates Z: 20 12.307 1.896 0.242 0.496 0.895 0.579 CB 1.346 20 residues pruned to eliminate duplicates Z: 20 12.499 1.961 0.179 0.480 0.895 0.579 CB 1.414 20 residues pruned to eliminate duplicates Z: 12 8.971 1.892 0.199 0.489 0.909 0.636 CB 1.327 12 residues pruned to eliminate duplicates Z: 20 11.523 1.910 0.168 0.508 0.842 0.632 CB 1.396 20 residues pruned to eliminate duplicates Z: 11 9.652 1.870 0.274 0.503 1.000 0.700 CB 1.277 11 residues pruned to eliminate duplicates Z: 12 7.571 1.916 0.272 0.459 0.818 0.636 CB 1.194 12 residues pruned to eliminate duplicates Z: 20 11.638 1.918 0.311 0.406 0.842 0.579 CB 1.391 20 residues pruned to eliminate duplicates Z: 19 11.827 1.925 0.208 0.485 0.889 0.611 N 1.369 19 residues pruned to eliminate duplicates Z: 21 13.542 1.926 0.334 0.471 0.900 0.550 N 1.348 21 residues pruned to eliminate duplicates Z: 20 12.645 1.955 0.388 0.432 0.842 0.474 CB 1.362 20 residues pruned to eliminate duplicates Z: 20 12.399 1.943 0.336 0.453 0.842 0.526 N 1.365 20 residues pruned to eliminate duplicates Z: 21 12.605 1.926 0.295 0.506 0.850 0.600 CB 1.322 21 residues pruned to eliminate duplicates Z: 20 13.528 1.961 0.309 0.471 0.895 0.474 CB 1.392 20 residues pruned to eliminate duplicates Z: 6 9.508 2.064 0.509 0.470 1.000 0.800 CB 1.408 6 residues pruned to eliminate duplicates Z: 23 14.877 2.151 0.292 0.402 0.864 0.455 CB 1.465 25 residues pruned to eliminate duplicates Z: 7 4.277 1.821 0.478 0.340 0.833 0.500 CB 0.927 7 residues pruned to eliminate duplicates Z: 27 13.449 2.161 0.334 0.380 0.808 0.615 CB 1.286 25 residues pruned to eliminate duplicates Z: 6 8.274 2.378 0.147 0.562 1.000 0.800 CB 1.278 6 residues pruned to eliminate duplicates Z: 28 14.736 2.049 0.342 0.371 0.926 0.481 CB 1.279 28 residues pruned to eliminate duplicates Z: 26 14.285 2.159 0.440 0.367 0.800 0.600 CB 1.325 26 residues pruned to eliminate duplicates Z: 26 15.238 2.111 0.376 0.402 0.880 0.520 CB 1.322 24 residues pruned to eliminate duplicates Z: 9 14.931 1.896 0.836 0.569 1.000 0.750 CB 1.419 9 residues pruned to eliminate duplicates Z: 24 17.665 2.169 0.449 0.363 0.957 0.478 CB 1.419 24 residues pruned to eliminate duplicates 124 residues left after pruning, divided into chains as follows: A: 11 B: 18 C: 46 D: 24 E: 25 CC for partial structure against native data = 17.52 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.701, Connect. = 0.778 for dens.mod. cycle 1 = 0.300, Contrast = 0.785, Connect. = 0.795 for dens.mod. cycle 2 = 0.300, Contrast = 0.884, Connect. = 0.810 for dens.mod. cycle 3 = 0.300, Contrast = 0.884, Connect. = 0.810 for dens.mod. cycle 4 = 0.300, Contrast = 0.884, Connect. = 0.811 for dens.mod. cycle 5 = 0.300, Contrast = 0.878, Connect. = 0.812 for dens.mod. cycle 6 = 0.300, Contrast = 0.874, Connect. = 0.813 for dens.mod. cycle 7 = 0.300, Contrast = 0.868, Connect. = 0.814 for dens.mod. cycle 8 = 0.300, Contrast = 0.865, Connect. = 0.815 for dens.mod. cycle 9 = 0.300, Contrast = 0.860, Connect. = 0.815 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 930 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 212 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 7.104 1.954 -0.077 0.835 1.000 0.833 CB 1.204 B: 17 19.404 2.267 0.269 0.560 1.000 0.750 CB 1.591 C: 11 9.808 2.001 0.141 0.491 0.900 0.700 N 1.523 D: 16 17.971 2.211 0.367 0.532 1.000 0.533 CB 1.487 16 residues pruned to eliminate duplicates E: 18 16.102 2.134 0.230 0.564 0.941 0.706 CB 1.485 18 residues pruned to eliminate duplicates F: 10 4.903 1.795 0.214 0.574 0.778 0.778 CB 0.898 G: 12 9.092 2.102 0.227 0.661 0.727 0.545 CB 1.259 H: 13 13.568 1.989 0.404 0.845 0.917 0.750 CB 1.138 I: 12 10.787 1.696 0.518 0.829 1.000 0.909 CB 0.950 J: 13 12.273 2.021 0.278 0.789 0.917 0.667 CB 1.161 13 residues pruned to eliminate duplicates K: 8 4.465 1.712 0.179 0.547 0.714 0.571 CB 1.118 L: 17 20.260 2.263 0.307 0.587 1.000 0.688 CB 1.576 17 residues pruned to eliminate duplicates M: 6 10.962 1.570 0.969 0.745 1.000 0.600 O 1.274 N: 13 10.662 1.983 0.204 0.765 0.917 0.417 CB 1.112 13 residues pruned to eliminate duplicates O: 9 13.103 1.979 0.186 0.863 1.000 1.000 CB 1.448 9 residues pruned to eliminate duplicates P: 6 4.761 2.062 -0.129 0.650 0.800 0.400 CB 1.288 6 residues pruned to eliminate duplicates Q: 18 13.135 2.169 0.086 0.534 0.941 0.529 CB 1.390 18 residues pruned to eliminate duplicates R: 10 7.503 1.787 0.022 0.740 0.889 0.444 CB 1.242 10 residues pruned to eliminate duplicates S: 9 5.081 1.824 0.076 0.729 0.875 0.625 CB 0.851 T: 18 16.058 2.170 0.280 0.556 0.941 0.588 CB 1.411 18 residues pruned to eliminate duplicates U: 10 8.115 2.079 0.210 0.478 0.778 0.444 CB 1.413 V: 10 12.637 1.950 0.481 0.846 1.000 0.667 CB 1.084 7 residues pruned to eliminate duplicates W: 20 11.507 2.001 0.100 0.494 0.895 0.526 CB 1.348 11 residues pruned to eliminate duplicates X: 23 14.392 2.119 0.451 0.407 0.864 0.636 CB 1.274 10 residues pruned to eliminate duplicates Y: 6 7.180 2.033 0.279 0.860 0.800 0.800 CB 1.134 Z: 9 7.865 2.026 0.269 0.296 0.875 0.250 CB 1.553 6 residues pruned to eliminate duplicates Z: 13 7.382 1.907 0.204 0.280 0.833 0.500 CB 1.429 13 residues pruned to eliminate duplicates Z: 7 6.517 1.736 0.374 0.557 0.833 0.500 CB 1.266 Z: 22 13.603 2.220 0.195 0.437 0.857 0.476 CB 1.393 28 residues pruned to eliminate duplicates Z: 11 6.926 1.765 0.396 0.385 0.800 0.300 CB 1.255 Z: 7 12.433 2.007 0.529 0.677 1.000 0.667 CB 1.406 Z: 11 7.534 1.817 0.230 0.491 0.800 0.700 CB 1.345 11 residues pruned to eliminate duplicates Z: 11 15.709 1.894 0.471 0.806 1.000 0.700 CB 1.365 11 residues pruned to eliminate duplicates Z: 8 6.092 1.941 0.419 0.447 0.714 0.571 CB 1.236 Z: 22 10.432 2.125 0.114 0.431 0.857 0.619 CB 1.204 22 residues pruned to eliminate duplicates Z: 7 8.876 1.905 0.333 0.800 0.833 0.667 CB 1.318 7 residues pruned to eliminate duplicates Z: 18 18.073 2.154 0.335 0.629 0.941 0.647 CB 1.435 18 residues pruned to eliminate duplicates Z: 19 12.510 2.012 0.323 0.637 0.833 0.444 CB 1.169 14 residues pruned to eliminate duplicates Z: 20 11.881 1.987 0.217 0.455 0.842 0.526 CB 1.401 20 residues pruned to eliminate duplicates Z: 12 12.269 2.032 0.100 0.910 1.000 0.909 CB 1.173 12 residues pruned to eliminate duplicates Z: 6 5.526 1.989 -0.099 0.861 1.000 1.000 CB 1.013 6 residues pruned to eliminate duplicates Z: 8 5.383 1.926 0.269 0.287 0.857 0.429 CB 1.234 8 residues pruned to eliminate duplicates Z: 10 11.323 2.168 0.052 0.782 0.889 0.667 CB 1.452 10 residues pruned to eliminate duplicates Z: 9 7.362 1.718 0.372 0.730 0.875 0.875 CB 1.026 10 residues pruned to eliminate duplicates Z: 16 18.290 2.240 0.305 0.587 1.000 0.533 CB 1.486 16 residues pruned to eliminate duplicates Z: 21 9.490 1.933 0.206 0.401 0.750 0.400 CB 1.346 21 residues pruned to eliminate duplicates Z: 20 7.485 1.629 0.122 0.361 0.842 0.421 CB 1.296 11 residues pruned to eliminate duplicates Z: 28 11.035 2.006 0.247 0.376 0.704 0.481 CB 1.378 28 residues pruned to eliminate duplicates Z: 10 9.776 1.887 0.569 0.458 0.778 0.667 CB 1.477 9 residues pruned to eliminate duplicates Z: 13 9.960 1.822 0.265 0.473 0.833 0.583 CB 1.539 13 residues pruned to eliminate duplicates Z: 12 7.736 1.811 0.237 0.563 0.727 0.364 N 1.347 12 residues pruned to eliminate duplicates Z: 10 9.670 1.870 0.301 0.784 0.889 0.667 CB 1.161 10 residues pruned to eliminate duplicates Z: 7 7.593 2.031 0.229 0.596 0.833 0.667 CB 1.359 Z: 10 13.248 2.127 0.007 0.887 1.000 0.889 CB 1.486 11 residues pruned to eliminate duplicates Z: 15 9.939 1.993 0.129 0.449 0.929 0.571 CB 1.339 15 residues pruned to eliminate duplicates Z: 8 11.019 1.806 0.323 0.760 1.000 0.857 CB 1.383 Z: 23 10.213 2.092 0.194 0.413 0.818 0.455 CB 1.166 23 residues pruned to eliminate duplicates Z: 19 9.767 1.976 0.073 0.460 0.778 0.556 CB 1.454 19 residues pruned to eliminate duplicates Z: 12 10.622 1.836 0.503 0.755 0.818 0.636 N 1.130 11 residues pruned to eliminate duplicates Z: 14 13.007 2.047 0.340 0.533 0.846 0.538 CB 1.505 14 residues pruned to eliminate duplicates Z: 17 12.868 2.084 0.277 0.614 0.875 0.500 CB 1.240 17 residues pruned to eliminate duplicates Z: 7 5.861 1.688 0.257 0.684 0.833 0.667 CB 1.143 7 residues pruned to eliminate duplicates Z: 6 2.685 1.677 0.450 0.290 0.600 0.400 CB 1.042 Z: 11 15.060 1.950 0.736 0.812 0.800 0.700 N 1.340 11 residues pruned to eliminate duplicates Z: 19 10.614 1.944 0.222 0.462 0.778 0.556 N 1.408 19 residues pruned to eliminate duplicates Z: 8 3.548 1.469 0.217 0.426 1.000 0.714 N 0.810 Z: 18 14.893 2.059 0.331 0.683 0.882 0.471 CB 1.262 19 residues pruned to eliminate duplicates Z: 10 7.096 1.891 0.334 0.460 0.778 0.444 N 1.256 10 residues pruned to eliminate duplicates Z: 10 7.561 1.811 0.020 0.761 1.000 0.444 CB 1.082 10 residues pruned to eliminate duplicates Z: 7 5.405 1.673 0.176 0.743 0.833 0.667 CB 1.083 7 residues pruned to eliminate duplicates Z: 9 6.921 1.749 0.126 0.847 1.000 0.875 CB 0.923 6 residues pruned to eliminate duplicates Z: 11 14.110 1.792 0.436 0.879 1.000 0.800 CB 1.257 12 residues pruned to eliminate duplicates Z: 10 6.821 2.027 0.324 0.498 0.889 0.444 CB 0.955 Z: 12 16.676 2.026 0.465 0.592 0.909 0.636 CA 1.708 14 residues pruned to eliminate duplicates Z: 10 5.742 1.597 0.316 0.512 0.889 0.556 CB 1.012 10 residues pruned to eliminate duplicates Z: 8 7.138 1.840 -0.116 0.798 1.000 0.857 CB 1.279 8 residues pruned to eliminate duplicates Z: 11 12.685 1.951 0.222 0.813 0.900 0.800 CB 1.424 11 residues pruned to eliminate duplicates Z: 9 5.857 1.772 0.338 0.601 0.750 0.500 CB 1.057 9 residues pruned to eliminate duplicates Z: 6 3.280 1.664 0.003 0.560 0.800 0.600 C 1.037 6 residues pruned to eliminate duplicates Z: 8 6.066 1.721 0.263 0.672 0.857 0.571 CB 1.050 8 residues pruned to eliminate duplicates Z: 13 15.305 2.087 0.245 0.555 1.000 0.583 CB 1.613 13 residues pruned to eliminate duplicates Z: 9 11.718 1.903 0.410 0.497 1.000 0.500 N 1.549 9 residues pruned to eliminate duplicates Z: 9 13.111 1.972 0.464 0.593 0.875 0.500 O 1.679 9 residues pruned to eliminate duplicates Z: 10 11.128 2.030 0.246 0.604 0.889 0.778 CB 1.494 10 residues pruned to eliminate duplicates Z: 12 4.997 1.844 0.102 0.325 0.818 0.364 CB 1.099 Z: 11 11.447 1.731 0.844 0.661 0.800 0.600 N 1.221 11 residues pruned to eliminate duplicates Z: 9 9.388 1.978 0.070 0.828 0.875 0.875 CB 1.350 9 residues pruned to eliminate duplicates Z: 9 3.590 1.745 0.045 0.452 0.750 0.625 CB 0.975 9 residues pruned to eliminate duplicates Z: 17 18.857 2.242 0.415 0.575 0.938 0.562 CB 1.475 17 residues pruned to eliminate duplicates Z: 7 2.165 1.635 0.333 0.294 0.500 0.500 CB 1.022 Z: 23 12.905 2.057 0.125 0.457 0.818 0.682 CB 1.518 23 residues pruned to eliminate duplicates Z: 8 5.394 1.694 0.528 0.669 0.714 0.571 CB 0.943 8 residues pruned to eliminate duplicates Z: 6 10.924 1.976 0.394 0.647 1.000 0.800 CB 1.546 6 residues pruned to eliminate duplicates Z: 20 8.738 2.040 0.459 0.312 0.737 0.579 CB 1.126 20 residues pruned to eliminate duplicates Z: 10 4.914 1.924 0.467 0.493 0.889 0.556 CB 0.658 Z: 9 3.724 1.693 0.162 0.363 0.625 0.375 CB 1.240 5 residues pruned to eliminate duplicates Z: 14 8.033 2.039 0.137 0.565 0.923 0.615 CB 0.977 10 residues pruned to eliminate duplicates Z: 39 16.928 1.970 0.396 0.471 0.816 0.447 CB 1.260 37 residues pruned to eliminate duplicates Z: 7 6.954 1.897 0.302 0.718 1.000 0.833 CB 0.944 6 residues pruned to eliminate duplicates Z: 18 11.109 1.939 0.319 0.472 0.824 0.588 CB 1.315 18 residues pruned to eliminate duplicates Z: 12 10.594 1.875 0.039 0.850 1.000 0.636 CB 1.215 12 residues pruned to eliminate duplicates Z: 6 2.755 1.155 0.309 0.683 0.800 0.400 CA 0.861 6 1.623 1.287 -0.176 0.453 1.000 0.800 CB 0.719 ? Z: 16 8.311 1.982 0.156 0.541 0.867 0.533 CB 1.039 16 residues pruned to eliminate duplicates Z: 18 6.612 1.892 -0.033 0.301 0.824 0.412 CB 1.328 18 residues pruned to eliminate duplicates Z: 6 3.989 2.055 0.248 0.772 1.000 0.800 CB 0.547 Using tripeptides from previous cycle as seeds Z: 11 16.598 1.882 0.714 0.852 1.000 0.900 CB 1.204 11 residues pruned to eliminate duplicates Z: 10 10.617 1.916 0.289 0.796 0.889 0.778 CB 1.244 10 residues pruned to eliminate duplicates Z: 12 11.711 1.976 0.539 0.509 1.000 0.727 CB 1.150 12 residues pruned to eliminate duplicates Z: 8 17.731 2.201 0.708 0.824 1.000 0.714 CB 1.346 8 residues pruned to eliminate duplicates Z: 10 13.737 2.005 0.828 0.605 1.000 0.556 CB 1.131 10 residues pruned to eliminate duplicates Z: 12 13.801 1.932 0.695 0.619 1.000 0.818 CB 1.136 12 residues pruned to eliminate duplicates Z: 10 15.912 1.936 0.667 0.720 1.000 0.667 CB 1.348 10 residues pruned to eliminate duplicates Z: 10 15.723 1.951 0.576 0.754 1.000 1.000 CB 1.359 10 residues pruned to eliminate duplicates Z: 11 13.307 1.798 0.402 0.842 1.000 0.900 CB 1.243 11 residues pruned to eliminate duplicates Z: 19 15.640 2.153 0.366 0.613 0.889 0.611 CB 1.267 20 residues pruned to eliminate duplicates Z: 12 10.761 2.038 0.069 0.798 0.909 0.727 CB 1.263 12 residues pruned to eliminate duplicates Z: 16 12.233 2.062 0.254 0.506 1.000 0.533 CB 1.214 16 residues pruned to eliminate duplicates Z: 16 11.995 2.079 0.410 0.458 0.867 0.400 CB 1.273 16 residues pruned to eliminate duplicates Z: 20 18.684 2.190 0.385 0.535 0.947 0.632 CB 1.442 20 residues pruned to eliminate duplicates Z: 12 14.428 2.052 0.308 0.806 1.000 0.818 CB 1.241 12 residues pruned to eliminate duplicates Z: 14 13.733 2.164 0.341 0.553 0.923 0.462 CB 1.351 14 residues pruned to eliminate duplicates Z: 20 12.301 1.987 0.485 0.418 0.842 0.421 CB 1.236 20 residues pruned to eliminate duplicates Z: 17 6.397 1.944 0.696 0.131 0.688 0.125 CB 1.118 17 residues pruned to eliminate duplicates Z: 18 18.201 2.240 0.393 0.566 0.941 0.529 CB 1.410 19 residues pruned to eliminate duplicates Z: 8 13.890 2.190 0.302 0.582 1.000 0.714 CB 1.701 7 residues pruned to eliminate duplicates Z: 7 11.412 2.263 0.115 0.540 1.000 0.667 CB 1.775 7 residues pruned to eliminate duplicates Z: 20 18.078 2.167 0.403 0.509 1.000 0.474 CB 1.352 20 residues pruned to eliminate duplicates Z: 19 18.986 2.195 0.409 0.551 1.000 0.611 CB 1.376 19 residues pruned to eliminate duplicates Z: 19 16.062 2.231 0.372 0.512 0.944 0.556 CB 1.294 19 residues pruned to eliminate duplicates Z: 8 3.202 1.795 0.128 0.299 0.571 0.000 CB 1.310 6 residues pruned to eliminate duplicates Z: 8 3.299 1.706 0.273 0.481 0.857 0.429 CB 0.683 8 residues pruned to eliminate duplicates Z: 10 5.931 1.877 0.358 0.364 0.778 0.333 CB 1.154 20 residues pruned to eliminate duplicates Z: 12 13.103 1.916 0.452 0.827 0.909 0.545 CB 1.177 12 residues pruned to eliminate duplicates Z: 36 12.416 1.967 0.225 0.348 0.857 0.457 CB 1.199 36 residues pruned to eliminate duplicates Z: 12 10.574 1.907 0.490 0.521 0.818 0.273 CB 1.344 11 residues pruned to eliminate duplicates Z: 8 7.435 1.804 0.993 0.685 0.714 0.286 CB 0.924 8 residues pruned to eliminate duplicates Z: 8 6.278 1.890 0.279 0.574 0.857 0.286 N 1.067 8 residues pruned to eliminate duplicates Z: 14 13.110 1.881 0.541 0.619 0.846 0.462 N 1.326 14 residues pruned to eliminate duplicates Z: 21 13.933 2.022 0.334 0.584 0.850 0.450 CB 1.254 21 residues pruned to eliminate duplicates Z: 19 14.745 2.055 0.661 0.535 0.833 0.444 CB 1.181 19 residues pruned to eliminate duplicates Z: 19 12.418 2.062 0.398 0.549 0.833 0.444 CB 1.162 19 residues pruned to eliminate duplicates Z: 19 10.091 2.029 0.303 0.533 0.778 0.389 CB 1.119 19 residues pruned to eliminate duplicates Z: 17 12.209 2.101 0.315 0.541 0.875 0.500 CB 1.213 17 residues pruned to eliminate duplicates Z: 19 12.843 2.063 0.403 0.556 0.833 0.556 CB 1.188 19 residues pruned to eliminate duplicates Z: 16 9.100 2.063 0.338 0.523 0.867 0.267 CB 0.959 16 residues pruned to eliminate duplicates Z: 32 9.964 1.975 0.157 0.320 0.742 0.452 CB 1.288 32 residues pruned to eliminate duplicates Z: 33 13.404 1.983 0.234 0.503 0.812 0.469 CB 1.189 33 residues pruned to eliminate duplicates Z: 18 13.767 2.006 0.303 0.554 0.941 0.471 CB 1.288 18 residues pruned to eliminate duplicates Z: 20 13.285 2.073 0.245 0.646 0.842 0.526 CB 1.224 20 residues pruned to eliminate duplicates Z: 19 12.593 2.036 0.321 0.623 0.778 0.389 CB 1.263 19 residues pruned to eliminate duplicates Z: 19 13.842 2.042 0.307 0.643 0.889 0.500 CB 1.204 19 residues pruned to eliminate duplicates Z: 38 16.564 2.015 0.259 0.484 0.838 0.486 CB 1.301 38 residues pruned to eliminate duplicates Z: 6 4.071 1.520 0.810 0.331 0.800 0.200 CA 0.996 6 residues pruned to eliminate duplicates Z: 44 15.459 1.977 0.206 0.456 0.814 0.488 CB 1.271 44 residues pruned to eliminate duplicates Z: 13 7.647 1.970 -0.049 0.382 0.917 0.583 CB 1.456 13 residues pruned to eliminate duplicates Z: 12 9.676 2.011 0.275 0.434 0.818 0.545 CB 1.488 12 residues pruned to eliminate duplicates Z: 18 10.034 1.940 0.096 0.537 0.824 0.412 CB 1.340 18 residues pruned to eliminate duplicates Z: 16 9.423 1.951 0.162 0.432 0.867 0.467 CB 1.329 16 residues pruned to eliminate duplicates Z: 20 14.878 2.013 0.343 0.442 0.895 0.579 CB 1.498 20 residues pruned to eliminate duplicates Z: 13 9.672 1.974 0.169 0.464 0.917 0.583 CB 1.369 13 residues pruned to eliminate duplicates Z: 17 8.678 2.000 0.162 0.481 0.750 0.500 CB 1.270 17 residues pruned to eliminate duplicates Z: 19 9.916 1.965 0.199 0.469 0.722 0.444 CB 1.419 19 residues pruned to eliminate duplicates Z: 20 10.951 1.923 0.178 0.511 0.789 0.632 CB 1.389 20 residues pruned to eliminate duplicates Z: 13 8.636 1.973 0.162 0.420 0.833 0.417 N 1.419 13 residues pruned to eliminate duplicates Z: 19 12.410 2.025 0.252 0.484 0.778 0.444 CB 1.507 19 residues pruned to eliminate duplicates Z: 19 13.405 1.994 0.288 0.494 0.833 0.444 CB 1.485 19 residues pruned to eliminate duplicates Z: 20 12.392 2.031 0.253 0.482 0.789 0.474 CB 1.442 20 residues pruned to eliminate duplicates Z: 21 13.566 1.952 0.209 0.468 0.950 0.500 CB 1.398 21 residues pruned to eliminate duplicates Z: 21 12.465 1.986 0.144 0.472 0.850 0.600 CB 1.486 21 residues pruned to eliminate duplicates Z: 6 5.331 1.718 0.639 0.466 0.800 0.200 O 1.097 6 residues pruned to eliminate duplicates Z: 21 15.440 2.142 0.374 0.359 0.900 0.450 CB 1.518 20 residues pruned to eliminate duplicates Z: 22 13.504 2.127 0.270 0.439 0.857 0.429 CB 1.356 22 residues pruned to eliminate duplicates Z: 23 14.008 2.169 0.276 0.420 0.818 0.545 CB 1.434 23 residues pruned to eliminate duplicates Z: 30 12.795 2.028 0.285 0.331 0.793 0.345 CB 1.382 30 residues pruned to eliminate duplicates Z: 22 13.553 2.154 0.362 0.385 0.857 0.381 CB 1.329 22 residues pruned to eliminate duplicates Z: 25 14.146 2.113 0.321 0.369 0.875 0.375 CB 1.361 25 residues pruned to eliminate duplicates Z: 24 13.994 2.127 0.333 0.420 0.826 0.435 CB 1.354 24 residues pruned to eliminate duplicates Z: 24 14.186 2.102 0.190 0.411 0.870 0.435 CB 1.493 24 residues pruned to eliminate duplicates Z: 17 9.220 2.240 0.285 0.328 0.750 0.312 CB 1.290 17 residues pruned to eliminate duplicates Z: 20 15.660 2.182 0.348 0.448 0.895 0.421 CB 1.441 19 residues pruned to eliminate duplicates Z: 8 6.198 2.230 0.081 0.376 0.857 0.143 CB 1.295 8 residues pruned to eliminate duplicates Z: 24 15.501 2.147 0.275 0.410 0.913 0.435 CB 1.420 24 residues pruned to eliminate duplicates Z: 6 6.498 1.991 0.082 0.488 1.000 0.600 CB 1.366 6 residues pruned to eliminate duplicates Z: 14 15.091 2.185 0.305 0.614 0.923 0.615 CB 1.427 14 residues pruned to eliminate duplicates Z: 21 14.164 2.007 0.275 0.528 0.900 0.600 CB 1.338 21 residues pruned to eliminate duplicates Z: 17 20.398 2.242 0.241 0.630 0.938 0.500 CB 1.730 17 residues pruned to eliminate duplicates Z: 16 16.253 2.260 0.258 0.604 0.933 0.667 CB 1.432 16 residues pruned to eliminate duplicates Z: 15 19.277 2.180 0.471 0.495 1.000 0.500 CB 1.614 15 residues pruned to eliminate duplicates Z: 20 14.039 2.151 0.256 0.441 0.895 0.474 CB 1.415 20 residues pruned to eliminate duplicates Z: 21 15.864 2.056 0.435 0.542 0.800 0.550 CB 1.442 21 residues pruned to eliminate duplicates Z: 20 13.781 2.146 0.225 0.494 0.842 0.579 CB 1.437 20 residues pruned to eliminate duplicates Z: 18 17.652 2.234 0.320 0.513 0.941 0.588 CB 1.522 18 residues pruned to eliminate duplicates Z: 19 17.787 2.205 0.292 0.553 0.944 0.444 CB 1.479 19 residues pruned to eliminate duplicates Z: 17 21.309 2.291 0.359 0.533 1.000 0.562 CB 1.657 17 residues pruned to eliminate duplicates Z: 18 18.577 2.248 0.431 0.507 0.941 0.588 CB 1.479 18 residues pruned to eliminate duplicates Z: 17 21.496 2.289 0.381 0.535 1.000 0.562 CB 1.643 17 residues pruned to eliminate duplicates Z: 18 17.349 2.167 0.252 0.487 1.000 0.588 CB 1.571 18 residues pruned to eliminate duplicates Z: 9 4.874 1.792 0.336 0.377 0.875 0.125 CB 0.938 125 residues left after pruning, divided into chains as follows: A: 11 B: 19 C: 47 D: 22 E: 26 CC for partial structure against native data = 17.65 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.697, Connect. = 0.777 for dens.mod. cycle 1 = 0.300, Contrast = 0.781, Connect. = 0.792 for dens.mod. cycle 2 = 0.300, Contrast = 0.877, Connect. = 0.809 for dens.mod. cycle 3 = 0.300, Contrast = 0.877, Connect. = 0.809 for dens.mod. cycle 4 = 0.300, Contrast = 0.874, Connect. = 0.810 for dens.mod. cycle 5 = 0.300, Contrast = 0.869, Connect. = 0.811 for dens.mod. cycle 6 = 0.300, Contrast = 0.864, Connect. = 0.812 for dens.mod. cycle 7 = 0.300, Contrast = 0.858, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.853, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 0.848, Connect. = 0.814 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 928 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 212 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 8.750 1.986 0.221 0.639 1.000 0.833 CB 1.293 B: 7 7.542 2.006 0.038 0.791 1.000 0.833 CB 1.145 C: 7 8.654 1.738 0.774 0.510 0.833 0.500 N 1.360 D: 8 9.850 1.804 0.608 0.671 1.000 0.429 CB 1.096 6 residues pruned to eliminate duplicates E: 20 10.549 1.920 0.103 0.470 0.842 0.526 N 1.399 F: 15 19.256 2.185 0.379 0.588 1.000 0.571 CB 1.570 G: 19 11.903 2.065 0.370 0.522 0.722 0.444 CB 1.344 19 residues pruned to eliminate duplicates H: 12 9.766 1.951 0.301 0.398 0.909 0.545 CB 1.422 12 residues pruned to eliminate duplicates I: 19 18.484 2.163 0.388 0.542 0.889 0.500 CB 1.566 15 residues pruned to eliminate duplicates J: 18 21.217 2.177 0.434 0.581 0.941 0.529 CB 1.620 20 residues pruned to eliminate duplicates K: 19 9.657 1.982 0.192 0.453 0.722 0.389 CB 1.400 19 residues pruned to eliminate duplicates L: 12 7.931 2.098 0.230 0.696 0.727 0.455 CB 1.065 M: 10 9.559 2.030 0.509 0.867 0.889 0.667 CB 0.856 N: 16 17.997 2.250 0.363 0.488 1.000 0.467 CB 1.533 16 residues pruned to eliminate duplicates O: 10 13.330 1.881 0.256 0.835 1.000 0.889 CB 1.409 P: 8 12.252 1.925 0.132 0.839 1.000 0.857 CB 1.585 Q: 16 19.012 2.235 0.347 0.499 1.000 0.467 CB 1.632 16 residues pruned to eliminate duplicates R: 19 9.497 2.037 0.309 0.454 0.722 0.333 CB 1.217 12 residues pruned to eliminate duplicates S: 9 7.556 1.898 0.253 0.430 0.875 0.500 CB 1.381 T: 17 18.240 2.176 0.447 0.523 0.938 0.562 CB 1.509 17 residues pruned to eliminate duplicates U: 7 12.178 2.181 0.542 0.658 0.833 0.667 CB 1.531 V: 11 15.468 1.854 0.670 0.804 0.900 0.600 N 1.346 10 residues pruned to eliminate duplicates W: 11 7.468 1.668 0.089 0.782 1.000 0.600 CB 1.014 X: 7 9.483 1.934 0.507 0.766 1.000 1.000 CB 1.049 Y: 14 9.558 1.874 0.173 0.507 1.000 0.615 CB 1.197 15 residues pruned to eliminate duplicates Z: 25 10.653 2.049 0.119 0.350 0.875 0.417 CB 1.276 5 residues pruned to eliminate duplicates Z: 13 11.527 1.884 0.422 0.867 0.917 0.667 CB 0.991 10 residues pruned to eliminate duplicates Z: 28 11.987 2.073 0.105 0.404 0.778 0.519 CB 1.433 34 residues pruned to eliminate duplicates Z: 9 8.215 1.863 0.026 0.877 0.875 0.750 CB 1.260 9 residues pruned to eliminate duplicates Z: 11 12.848 1.867 0.709 0.785 0.900 0.700 CB 1.102 11 residues pruned to eliminate duplicates Z: 7 9.731 1.963 0.203 0.791 1.000 1.000 CB 1.303 11 residues pruned to eliminate duplicates Z: 15 6.919 1.792 0.592 0.246 0.786 0.357 CB 1.106 Z: 10 6.987 1.726 0.459 0.726 1.000 0.556 CB 0.754 Z: 9 6.431 1.753 0.036 0.717 0.875 0.875 CB 1.176 9 residues pruned to eliminate duplicates Z: 8 8.200 1.949 0.088 0.536 0.857 0.429 CB 1.646 9 residues pruned to eliminate duplicates Z: 8 9.506 1.995 0.331 0.619 0.857 0.714 CB 1.411 Z: 13 12.815 1.933 0.252 0.831 0.917 0.667 CB 1.254 14 residues pruned to eliminate duplicates Z: 7 16.977 2.159 0.523 0.680 1.000 1.000 N 1.787 5 residues pruned to eliminate duplicates Z: 8 7.671 1.938 0.229 0.835 0.857 0.857 CB 1.064 7 residues pruned to eliminate duplicates Z: 6 4.853 1.340 0.357 0.699 0.800 0.800 N 1.244 6 residues pruned to eliminate duplicates Z: 11 9.676 1.925 -0.004 0.835 1.000 0.600 CB 1.195 10 residues pruned to eliminate duplicates Z: 8 8.387 1.904 0.656 0.627 0.857 0.714 CB 1.042 8 residues pruned to eliminate duplicates Z: 6 2.722 1.749 0.130 0.337 0.800 0.400 CB 0.919 Z: 7 4.609 1.824 0.022 0.777 0.833 0.833 CB 0.949 7 residues pruned to eliminate duplicates Z: 24 12.369 2.107 0.180 0.417 0.826 0.565 CB 1.370 24 residues pruned to eliminate duplicates Z: 7 14.179 2.039 0.366 0.806 1.000 1.000 CB 1.591 7 residues pruned to eliminate duplicates Z: 11 19.088 1.961 0.685 0.847 1.000 0.900 CB 1.356 10 residues pruned to eliminate duplicates Z: 16 12.928 2.016 0.312 0.577 0.933 0.333 CB 1.256 16 residues pruned to eliminate duplicates Z: 24 13.687 2.082 0.194 0.398 0.957 0.391 CB 1.337 25 residues pruned to eliminate duplicates Z: 12 12.224 2.125 0.458 0.566 0.818 0.364 N 1.363 12 residues pruned to eliminate duplicates Z: 9 10.793 1.752 0.584 0.803 0.875 0.625 CB 1.206 9 residues pruned to eliminate duplicates Z: 8 5.663 1.928 0.280 0.443 0.714 0.571 N 1.289 8 residues pruned to eliminate duplicates Z: 13 9.363 2.074 0.050 0.441 0.833 0.583 CB 1.582 12 residues pruned to eliminate duplicates Z: 9 4.869 1.854 0.344 0.296 0.875 0.250 CB 0.992 Z: 18 21.657 2.183 0.412 0.580 1.000 0.706 CB 1.577 18 residues pruned to eliminate duplicates Z: 6 3.847 1.942 0.355 0.854 1.000 0.800 CB 0.483 Z: 28 12.465 2.056 0.187 0.401 0.852 0.556 CB 1.281 26 residues pruned to eliminate duplicates Z: 11 17.885 1.901 0.732 0.830 1.000 0.900 CB 1.291 11 residues pruned to eliminate duplicates Z: 10 8.674 1.822 0.140 0.584 0.889 0.667 O 1.445 10 residues pruned to eliminate duplicates Z: 11 9.173 1.963 0.470 0.378 0.900 0.300 CB 1.272 11 residues pruned to eliminate duplicates Z: 18 9.017 2.026 0.127 0.426 0.765 0.588 CB 1.352 18 residues pruned to eliminate duplicates Z: 11 8.300 2.186 0.251 0.404 0.800 0.600 CB 1.328 11 residues pruned to eliminate duplicates Z: 8 3.090 1.489 0.282 0.355 0.714 0.286 CB 1.002 Z: 37 16.108 1.916 0.369 0.403 0.833 0.472 CB 1.359 36 residues pruned to eliminate duplicates Z: 17 11.067 2.040 0.203 0.467 0.875 0.438 CB 1.333 17 residues pruned to eliminate duplicates Z: 12 14.223 1.763 0.838 0.812 1.000 0.727 CB 1.009 12 residues pruned to eliminate duplicates Z: 10 4.542 1.662 0.170 0.525 0.778 0.111 CB 0.976 Z: 6 3.157 1.837 0.322 0.689 0.800 0.400 N 0.611 6 residues pruned to eliminate duplicates Z: 18 15.873 2.103 0.380 0.538 0.824 0.412 CB 1.552 18 residues pruned to eliminate duplicates Z: 22 10.128 2.084 0.285 0.445 0.810 0.667 CB 1.079 22 residues pruned to eliminate duplicates Z: 12 14.547 1.666 0.491 0.864 1.000 0.909 CB 1.294 12 residues pruned to eliminate duplicates Z: 12 4.914 1.787 0.291 0.745 0.909 0.545 CB 0.567 12 residues pruned to eliminate duplicates 7 1.638 1.435 0.015 0.508 0.667 0.500 CB 0.683 ? Z: 7 2.908 1.713 0.299 0.244 0.833 0.500 CB 0.861 Z: 9 10.025 2.143 0.153 0.505 1.000 0.500 CB 1.427 9 residues pruned to eliminate duplicates Z: 8 5.359 1.930 0.160 0.524 1.000 0.571 CB 0.883 8 residues pruned to eliminate duplicates Z: 19 9.959 1.929 0.283 0.507 0.778 0.500 CB 1.211 19 residues pruned to eliminate duplicates Z: 9 8.808 2.062 0.038 0.781 0.875 0.750 CB 1.298 9 residues pruned to eliminate duplicates Z: 8 3.178 1.943 0.281 0.334 0.571 0.571 CB 1.013 8 residues pruned to eliminate duplicates Z: 9 5.253 1.802 0.273 0.461 0.875 0.750 CB 0.963 Z: 6 3.228 1.675 0.441 0.710 1.000 1.000 CB 0.494 3 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 7.609 1.765 0.537 0.610 0.818 0.636 CB 0.931 12 residues pruned to eliminate duplicates Z: 10 13.232 2.035 0.506 0.695 1.000 0.556 CB 1.204 10 residues pruned to eliminate duplicates Z: 11 11.128 1.952 0.317 0.662 0.900 0.800 CB 1.308 11 residues pruned to eliminate duplicates Z: 11 12.837 2.024 0.605 0.601 0.900 0.800 CB 1.261 11 residues pruned to eliminate duplicates Z: 12 9.873 1.927 0.389 0.600 0.818 0.727 N 1.235 12 residues pruned to eliminate duplicates Z: 9 17.538 2.136 0.461 0.832 1.000 0.875 CB 1.492 9 residues pruned to eliminate duplicates Z: 9 12.944 2.099 0.454 0.753 1.000 0.875 CB 1.197 9 residues pruned to eliminate duplicates Z: 13 12.368 1.827 0.503 0.611 0.917 0.667 N 1.277 13 residues pruned to eliminate duplicates Z: 10 18.882 2.039 0.762 0.872 1.000 0.778 CB 1.277 10 residues pruned to eliminate duplicates Z: 11 17.021 2.068 0.459 0.845 0.900 0.800 CB 1.473 13 residues pruned to eliminate duplicates Z: 14 11.058 1.907 0.286 0.815 1.000 0.615 CB 0.951 14 residues pruned to eliminate duplicates Z: 12 11.721 2.074 0.371 0.644 0.818 0.636 CB 1.328 11 residues pruned to eliminate duplicates Z: 11 11.144 1.976 0.302 0.844 0.900 0.900 CB 1.133 11 residues pruned to eliminate duplicates Z: 13 14.433 1.954 0.436 0.842 1.000 0.750 CB 1.107 12 residues pruned to eliminate duplicates Z: 12 14.443 2.018 0.291 0.769 1.000 0.818 CB 1.316 12 residues pruned to eliminate duplicates Z: 12 14.674 1.973 0.283 0.809 1.000 0.727 CB 1.334 12 residues pruned to eliminate duplicates Z: 12 11.905 2.089 0.233 0.658 0.818 0.727 CB 1.471 12 residues pruned to eliminate duplicates Z: 15 8.254 1.978 0.421 0.525 0.786 0.500 CB 0.974 15 residues pruned to eliminate duplicates Z: 19 17.913 2.184 0.442 0.560 0.889 0.667 CB 1.424 20 residues pruned to eliminate duplicates Z: 7 12.483 2.295 0.211 0.544 1.000 0.500 CB 1.757 7 residues pruned to eliminate duplicates Z: 21 14.963 2.081 0.342 0.523 0.900 0.600 CB 1.301 22 residues pruned to eliminate duplicates Z: 7 15.405 1.854 0.477 0.880 1.000 0.833 N 1.665 7 residues pruned to eliminate duplicates Z: 6 11.448 2.158 0.385 0.806 1.000 0.800 CB 1.311 6 residues pruned to eliminate duplicates Z: 20 13.970 2.127 0.282 0.546 0.842 0.684 CB 1.334 20 residues pruned to eliminate duplicates Z: 7 12.921 2.169 0.256 0.669 1.000 1.000 CB 1.657 7 residues pruned to eliminate duplicates Z: 6 2.633 1.814 0.463 0.167 0.600 0.200 CB 1.109 Z: 10 11.435 1.851 0.626 0.651 0.889 0.667 CB 1.238 7 residues pruned to eliminate duplicates Z: 16 12.899 1.702 0.510 0.749 0.933 0.600 CB 1.111 15 residues pruned to eliminate duplicates Z: 8 11.517 1.861 0.706 0.820 1.000 0.429 CB 1.039 8 residues pruned to eliminate duplicates Z: 9 6.556 1.919 0.232 0.441 0.875 0.375 CB 1.191 14 residues pruned to eliminate duplicates Z: 8 9.899 1.896 0.770 0.738 0.857 0.571 CB 1.051 8 residues pruned to eliminate duplicates Z: 10 5.936 1.719 0.821 0.546 0.667 0.333 N 0.907 10 residues pruned to eliminate duplicates Z: 39 18.560 2.006 0.324 0.471 0.868 0.474 CB 1.344 39 residues pruned to eliminate duplicates Z: 11 14.869 1.951 0.647 0.803 1.000 0.500 N 1.122 11 residues pruned to eliminate duplicates Z: 25 12.189 2.041 0.347 0.488 0.708 0.333 CB 1.294 25 residues pruned to eliminate duplicates Z: 18 12.633 2.045 0.393 0.560 0.765 0.471 CB 1.327 18 residues pruned to eliminate duplicates Z: 18 12.080 2.081 0.301 0.482 0.824 0.412 CB 1.339 18 residues pruned to eliminate duplicates Z: 26 12.590 2.001 0.328 0.463 0.800 0.320 CB 1.230 26 residues pruned to eliminate duplicates Z: 17 7.659 2.039 0.213 0.473 0.688 0.375 CB 1.158 17 residues pruned to eliminate duplicates Z: 19 8.943 2.015 0.301 0.447 0.722 0.278 CB 1.175 19 residues pruned to eliminate duplicates Z: 36 15.873 1.979 0.305 0.475 0.829 0.371 CB 1.286 36 residues pruned to eliminate duplicates Z: 16 9.490 2.075 0.343 0.377 0.733 0.267 CB 1.367 16 residues pruned to eliminate duplicates Z: 28 16.796 2.017 0.331 0.518 0.889 0.407 CB 1.331 28 residues pruned to eliminate duplicates Z: 24 12.648 2.070 0.285 0.501 0.783 0.304 CB 1.266 24 residues pruned to eliminate duplicates Z: 19 12.448 2.082 0.330 0.597 0.778 0.556 CB 1.241 19 residues pruned to eliminate duplicates Z: 46 17.469 1.980 0.267 0.472 0.844 0.378 CB 1.264 46 residues pruned to eliminate duplicates Z: 6 5.227 1.728 0.492 0.295 0.800 0.200 N 1.425 6 residues pruned to eliminate duplicates Z: 19 12.035 1.986 0.295 0.464 0.778 0.500 N 1.472 19 residues pruned to eliminate duplicates Z: 6 3.655 1.786 0.372 0.184 0.800 0.400 N 1.219 6 residues pruned to eliminate duplicates Z: 19 12.537 1.978 0.375 0.455 0.778 0.556 N 1.463 19 residues pruned to eliminate duplicates Z: 6 4.093 1.659 0.694 0.243 0.800 0.200 O 1.096 6 residues pruned to eliminate duplicates Z: 25 11.908 2.096 0.166 0.369 0.833 0.542 CB 1.373 29 residues pruned to eliminate duplicates Z: 6 6.106 1.556 0.923 0.379 0.800 0.400 O 1.298 6 residues pruned to eliminate duplicates Z: 19 8.944 2.192 0.124 0.378 0.833 0.500 CB 1.169 19 residues pruned to eliminate duplicates Z: 7 5.851 1.891 0.198 0.321 1.000 0.667 CB 1.284 7 residues pruned to eliminate duplicates Z: 25 11.733 2.092 0.319 0.317 0.750 0.500 CB 1.416 25 residues pruned to eliminate duplicates Z: 17 10.225 2.187 0.134 0.413 0.812 0.500 CB 1.390 17 residues pruned to eliminate duplicates Z: 19 12.156 2.160 0.237 0.466 0.778 0.444 CB 1.428 19 residues pruned to eliminate duplicates Z: 27 13.505 2.106 0.273 0.346 0.808 0.423 CB 1.446 25 residues pruned to eliminate duplicates Z: 8 6.530 1.753 0.420 0.489 0.857 0.429 N 1.169 8 residues pruned to eliminate duplicates Z: 24 13.056 2.122 0.257 0.345 0.826 0.391 CB 1.462 26 residues pruned to eliminate duplicates Z: 6 7.210 1.518 1.128 0.485 1.000 0.200 CA 1.014 6 residues pruned to eliminate duplicates Z: 19 16.392 2.172 0.340 0.580 0.889 0.667 CB 1.382 19 residues pruned to eliminate duplicates Z: 15 16.381 2.131 0.421 0.528 0.929 0.500 CB 1.514 15 residues pruned to eliminate duplicates Z: 20 17.177 2.156 0.427 0.463 0.947 0.526 CB 1.404 20 residues pruned to eliminate duplicates Z: 16 19.257 2.233 0.320 0.551 1.000 0.467 CB 1.604 16 residues pruned to eliminate duplicates Z: 13 19.201 2.112 0.423 0.550 1.000 0.583 N 1.755 13 residues pruned to eliminate duplicates Z: 19 15.743 2.176 0.146 0.450 0.944 0.500 CB 1.660 19 residues pruned to eliminate duplicates Z: 14 16.500 2.068 0.493 0.590 0.769 0.538 CB 1.767 14 residues pruned to eliminate duplicates Z: 20 14.153 2.139 0.354 0.510 0.842 0.526 CB 1.318 20 residues pruned to eliminate duplicates Z: 13 19.721 2.201 0.422 0.571 0.917 0.583 CB 1.853 13 residues pruned to eliminate duplicates Z: 17 22.989 2.248 0.389 0.556 1.000 0.625 CB 1.742 17 residues pruned to eliminate duplicates Z: 19 15.722 2.194 0.352 0.477 0.889 0.500 CB 1.438 19 residues pruned to eliminate duplicates Z: 19 16.712 2.109 0.379 0.565 0.889 0.611 CB 1.432 19 residues pruned to eliminate duplicates Z: 17 20.939 2.272 0.398 0.564 0.938 0.562 CB 1.653 17 residues pruned to eliminate duplicates Z: 18 15.194 2.169 0.343 0.523 0.824 0.471 CB 1.502 18 residues pruned to eliminate duplicates Z: 16 19.125 2.260 0.372 0.525 1.000 0.467 CB 1.554 16 residues pruned to eliminate duplicates Z: 17 20.909 2.241 0.305 0.620 1.000 0.625 CB 1.596 17 residues pruned to eliminate duplicates Z: 9 6.752 1.989 0.275 0.419 0.875 0.125 CB 1.171 10 residues pruned to eliminate duplicates 124 residues left after pruning, divided into chains as follows: A: 11 B: 20 C: 45 D: 22 E: 26 CC for partial structure against native data = 17.00 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.691, Connect. = 0.777 for dens.mod. cycle 1 = 0.300, Contrast = 0.774, Connect. = 0.793 for dens.mod. cycle 2 = 0.300, Contrast = 0.868, Connect. = 0.808 for dens.mod. cycle 3 = 0.300, Contrast = 0.865, Connect. = 0.808 for dens.mod. cycle 4 = 0.300, Contrast = 0.865, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.857, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.855, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.848, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.845, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.839, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 941 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 223 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.923 2.275 0.018 0.786 1.000 1.000 CB 1.040 B: 11 12.444 1.740 0.211 0.871 1.000 0.800 CB 1.362 C: 17 22.925 2.223 0.424 0.614 1.000 0.562 CB 1.625 D: 10 5.539 1.843 0.393 0.285 0.667 0.222 CB 1.374 10 residues pruned to eliminate duplicates E: 16 18.889 2.253 0.372 0.497 1.000 0.533 CB 1.582 16 residues pruned to eliminate duplicates F: 19 17.678 2.139 0.353 0.516 0.944 0.500 CB 1.501 18 residues pruned to eliminate duplicates G: 6 13.552 2.207 0.550 0.721 1.000 0.800 CB 1.450 6 residues pruned to eliminate duplicates H: 13 12.878 1.973 0.588 0.826 0.917 0.667 CB 0.975 I: 18 20.638 2.219 0.388 0.577 0.941 0.471 CB 1.603 19 residues pruned to eliminate duplicates J: 13 18.213 2.202 0.267 0.638 1.000 0.417 CB 1.656 13 residues pruned to eliminate duplicates K: 8 5.041 1.940 0.105 0.465 0.714 0.571 N 1.290 L: 9 10.403 1.954 0.157 0.689 1.000 0.875 CB 1.367 M: 28 10.440 1.871 0.149 0.473 0.815 0.407 CB 1.178 N: 20 12.065 1.950 0.239 0.452 0.842 0.579 CB 1.429 19 residues pruned to eliminate duplicates O: 6 5.297 2.142 0.143 0.646 0.800 0.400 CB 1.054 P: 10 7.599 2.024 0.438 0.639 0.667 0.667 CB 1.147 8 residues pruned to eliminate duplicates Q: 19 17.270 2.182 0.308 0.564 0.944 0.556 CB 1.419 19 residues pruned to eliminate duplicates R: 19 17.623 2.155 0.475 0.540 0.889 0.444 CB 1.413 19 residues pruned to eliminate duplicates S: 9 8.694 1.857 0.318 0.717 0.875 0.875 CB 1.179 9 residues pruned to eliminate duplicates T: 13 13.495 2.028 0.237 0.848 1.000 0.833 CB 1.152 13 residues pruned to eliminate duplicates U: 6 9.787 2.055 0.398 0.844 1.000 0.800 CB 1.133 6 residues pruned to eliminate duplicates V: 10 6.991 1.739 0.362 0.600 0.778 0.556 CB 1.150 W: 13 13.176 1.695 0.585 0.851 1.000 1.000 CB 1.048 11 residues pruned to eliminate duplicates X: 7 5.043 2.004 -0.334 0.790 0.833 0.667 CB 1.436 Y: 14 14.435 1.652 0.483 0.799 1.000 0.769 N 1.257 12 residues pruned to eliminate duplicates Z: 6 9.000 2.020 -0.044 0.813 1.000 1.000 CB 1.586 Z: 23 14.424 2.137 0.262 0.452 0.864 0.591 CB 1.387 7 residues pruned to eliminate duplicates Z: 7 3.184 1.979 0.372 0.362 0.500 0.333 O 1.111 Z: 21 15.668 2.156 0.314 0.433 0.950 0.500 CB 1.395 24 residues pruned to eliminate duplicates Z: 13 10.169 2.061 0.304 0.674 0.917 0.667 CB 1.015 12 residues pruned to eliminate duplicates Z: 10 3.918 2.096 0.024 0.571 0.889 0.667 CB 0.639 Z: 11 11.544 1.986 0.117 0.757 1.000 0.600 CB 1.309 11 residues pruned to eliminate duplicates Z: 12 14.018 2.029 0.389 0.804 0.909 0.636 CB 1.265 12 residues pruned to eliminate duplicates Z: 7 9.109 1.910 0.070 0.736 1.000 0.833 CB 1.472 7 residues pruned to eliminate duplicates Z: 9 5.735 1.870 0.203 0.287 0.750 0.250 CB 1.527 Z: 6 11.099 2.107 0.195 0.787 1.000 1.000 CB 1.531 6 residues pruned to eliminate duplicates Z: 10 6.641 2.087 0.091 0.593 1.000 0.556 CB 0.890 10 residues pruned to eliminate duplicates Z: 8 16.864 2.135 0.530 0.586 1.000 0.714 CB 1.797 6 residues pruned to eliminate duplicates Z: 11 11.996 1.761 0.545 0.720 1.000 0.800 CB 1.143 Z: 10 7.907 2.091 0.171 0.610 1.000 0.667 CB 0.970 10 residues pruned to eliminate duplicates Z: 17 14.256 2.161 0.328 0.520 0.875 0.562 CB 1.392 17 residues pruned to eliminate duplicates Z: 13 15.484 1.734 0.459 0.820 0.917 0.750 N 1.460 15 residues pruned to eliminate duplicates Z: 7 3.080 1.763 0.349 0.421 0.833 0.667 CB 0.689 7 residues pruned to eliminate duplicates Z: 15 11.326 2.166 0.346 0.458 0.929 0.571 CB 1.167 15 residues pruned to eliminate duplicates Z: 11 10.835 2.071 0.178 0.553 0.900 0.500 CB 1.482 6 residues pruned to eliminate duplicates Z: 13 10.150 1.960 0.260 0.826 0.917 0.583 CB 0.976 13 residues pruned to eliminate duplicates Z: 8 4.362 1.836 -0.062 0.732 0.714 0.571 CB 1.089 8 residues pruned to eliminate duplicates Z: 24 19.680 2.163 0.378 0.535 0.913 0.478 CB 1.457 17 residues pruned to eliminate duplicates Z: 7 5.277 1.973 0.243 0.613 0.667 0.667 N 1.184 7 residues pruned to eliminate duplicates Z: 25 17.438 2.085 0.422 0.451 0.875 0.417 CB 1.443 25 residues pruned to eliminate duplicates Z: 21 14.471 2.198 0.104 0.478 1.000 0.500 CB 1.363 21 residues pruned to eliminate duplicates Z: 9 9.789 1.787 0.668 0.863 0.875 0.500 CB 0.974 9 residues pruned to eliminate duplicates 6 1.339 1.322 0.141 0.270 0.800 0.400 C 0.645 ? Z: 11 23.745 1.958 0.884 0.841 1.000 0.800 CA 1.519 13 residues pruned to eliminate duplicates Z: 14 14.274 1.696 0.531 0.739 1.000 0.846 CB 1.231 14 residues pruned to eliminate duplicates Z: 6 3.869 1.673 0.780 0.640 0.800 0.600 CB 0.637 Z: 8 6.901 1.965 0.322 0.399 0.714 0.429 CA 1.564 7 residues pruned to eliminate duplicates Z: 13 8.573 1.866 0.216 0.333 1.000 0.417 CB 1.310 13 residues pruned to eliminate duplicates Z: 12 13.083 1.771 0.717 0.815 1.000 0.727 CB 0.987 11 residues pruned to eliminate duplicates Z: 25 15.304 2.063 0.281 0.386 0.875 0.583 CB 1.524 25 residues pruned to eliminate duplicates Z: 7 8.622 1.744 0.420 0.855 1.000 0.667 CB 1.049 Z: 6 6.001 1.988 0.048 0.674 1.000 0.800 CB 1.097 Z: 8 9.734 1.954 0.109 0.706 1.000 0.857 CB 1.408 6 residues pruned to eliminate duplicates Z: 10 3.835 1.962 0.049 0.420 0.778 0.333 CB 0.868 10 residues pruned to eliminate duplicates Z: 14 17.375 1.690 0.689 0.812 1.000 0.846 N 1.286 14 residues pruned to eliminate duplicates Z: 21 12.078 2.134 0.111 0.495 0.850 0.600 CB 1.348 21 residues pruned to eliminate duplicates Z: 11 6.900 1.592 0.337 0.634 0.800 0.500 CB 1.130 7 residues pruned to eliminate duplicates Z: 13 8.698 2.049 -0.009 0.543 0.917 0.583 CB 1.292 13 residues pruned to eliminate duplicates 6 1.594 1.676 -0.013 0.165 0.600 0.200 CB 1.080 ? Z: 6 11.633 2.156 0.086 0.803 1.000 1.000 CB 1.704 6 residues pruned to eliminate duplicates Z: 16 18.940 2.243 0.359 0.532 1.000 0.533 CB 1.555 16 residues pruned to eliminate duplicates Z: 12 16.016 2.020 0.384 0.815 0.909 0.727 CB 1.445 13 residues pruned to eliminate duplicates Z: 11 13.022 1.985 0.263 0.744 0.900 0.900 CB 1.467 11 residues pruned to eliminate duplicates Z: 11 5.842 1.999 0.133 0.372 0.700 0.600 CB 1.338 11 residues pruned to eliminate duplicates Z: 25 18.133 2.129 0.355 0.518 0.917 0.458 CB 1.375 25 residues pruned to eliminate duplicates Z: 12 14.069 1.700 0.491 0.824 0.909 0.727 N 1.390 12 residues pruned to eliminate duplicates Z: 19 12.050 2.070 0.254 0.420 0.889 0.389 CB 1.338 19 residues pruned to eliminate duplicates Z: 8 3.616 1.595 0.485 0.379 0.714 0.429 CB 0.919 Z: 18 13.815 2.182 0.329 0.429 0.941 0.471 CB 1.321 18 residues pruned to eliminate duplicates Z: 16 11.973 2.052 0.187 0.526 0.867 0.733 CB 1.428 16 residues pruned to eliminate duplicates Z: 10 12.244 2.247 0.306 0.593 1.000 0.778 CB 1.273 10 residues pruned to eliminate duplicates Z: 6 3.428 1.291 0.204 0.520 1.000 0.600 CA 0.967 Z: 9 3.355 1.775 0.274 0.454 0.875 0.750 CB 0.629 Z: 12 16.593 1.867 0.749 0.741 0.909 0.727 CB 1.359 12 residues pruned to eliminate duplicates Z: 13 4.174 1.782 0.119 0.298 0.667 0.417 CB 1.137 10 residues pruned to eliminate duplicates 6 1.276 1.416 0.423 0.620 0.800 0.400 CB 0.316 ? Z: 9 4.950 1.819 0.218 0.278 0.875 0.375 CB 1.160 9 residues pruned to eliminate duplicates Z: 7 10.219 1.975 0.409 0.660 1.000 1.000 CB 1.292 9 residues pruned to eliminate duplicates Z: 6 10.106 1.665 0.456 0.813 1.000 0.600 O 1.419 6 residues pruned to eliminate duplicates Z: 11 5.205 1.682 0.397 0.268 0.800 0.300 CB 1.140 Z: 6 2.427 1.424 0.149 0.281 0.800 0.400 CB 1.062 Z: 10 16.055 1.931 0.372 0.857 1.000 0.778 CB 1.488 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 11 20.207 2.004 0.538 0.833 1.000 0.800 CA 1.555 11 residues pruned to eliminate duplicates Z: 10 13.631 2.060 0.479 0.704 1.000 0.778 CB 1.239 10 residues pruned to eliminate duplicates Z: 19 12.565 1.976 0.476 0.441 0.833 0.611 CB 1.294 19 residues pruned to eliminate duplicates Z: 11 12.172 1.945 0.657 0.639 1.000 0.600 CB 1.048 11 residues pruned to eliminate duplicates Z: 9 15.513 2.104 0.699 0.761 1.000 0.875 CB 1.217 9 residues pruned to eliminate duplicates Z: 14 12.913 1.915 0.611 0.649 0.846 0.692 CB 1.195 14 residues pruned to eliminate duplicates Z: 11 12.572 1.895 0.828 0.690 0.900 0.800 CB 1.071 11 residues pruned to eliminate duplicates Z: 11 11.984 1.949 0.620 0.693 0.900 0.700 CB 1.118 11 residues pruned to eliminate duplicates Z: 12 11.701 1.796 0.549 0.728 1.000 0.909 CB 1.033 12 residues pruned to eliminate duplicates Z: 11 15.911 2.176 0.298 0.746 0.900 0.500 CB 1.588 11 residues pruned to eliminate duplicates Z: 16 9.446 1.985 0.236 0.571 0.800 0.467 CB 1.160 16 residues pruned to eliminate duplicates Z: 15 9.450 2.006 0.350 0.457 0.857 0.357 CB 1.137 15 residues pruned to eliminate duplicates Z: 11 12.803 2.158 0.170 0.680 0.900 0.600 CB 1.510 11 residues pruned to eliminate duplicates Z: 19 13.836 2.049 0.464 0.475 0.889 0.611 CB 1.255 19 residues pruned to eliminate duplicates Z: 19 15.083 2.181 0.173 0.537 0.944 0.667 CB 1.420 20 residues pruned to eliminate duplicates Z: 12 15.207 2.031 0.369 0.760 1.000 0.545 CB 1.309 12 residues pruned to eliminate duplicates Z: 18 14.404 2.201 0.245 0.525 0.882 0.588 CB 1.410 18 residues pruned to eliminate duplicates Z: 16 9.556 2.052 0.383 0.482 0.800 0.400 CB 1.107 16 residues pruned to eliminate duplicates Z: 13 12.539 2.107 0.222 0.569 1.000 0.667 CB 1.316 13 residues pruned to eliminate duplicates Z: 18 15.718 2.164 0.123 0.578 1.000 0.529 CB 1.454 19 residues pruned to eliminate duplicates Z: 9 13.689 2.059 0.396 0.591 1.000 0.625 CB 1.544 9 residues pruned to eliminate duplicates Z: 18 16.108 2.194 0.261 0.568 0.941 0.706 CB 1.405 18 residues pruned to eliminate duplicates Z: 19 14.289 2.159 0.157 0.496 0.944 0.667 CB 1.434 19 residues pruned to eliminate duplicates Z: 20 15.311 2.077 0.343 0.529 1.000 0.526 CB 1.224 20 residues pruned to eliminate duplicates Z: 20 16.597 2.140 0.395 0.497 0.895 0.421 CB 1.430 19 residues pruned to eliminate duplicates Z: 6 15.442 2.253 0.383 0.798 1.000 1.000 CB 1.707 6 residues pruned to eliminate duplicates Z: 14 7.646 1.917 0.424 0.359 0.769 0.231 CB 1.175 9 residues pruned to eliminate duplicates Z: 12 8.189 1.657 0.519 0.578 0.909 0.545 CB 1.001 12 residues pruned to eliminate duplicates Z: 13 7.767 1.754 0.325 0.415 0.917 0.417 CB 1.150 13 residues pruned to eliminate duplicates Z: 25 10.498 1.963 0.440 0.403 0.792 0.292 CB 1.060 25 residues pruned to eliminate duplicates Z: 13 7.032 1.819 0.466 0.372 0.833 0.250 CB 1.047 13 residues pruned to eliminate duplicates Z: 15 7.380 1.879 0.599 0.380 0.643 0.357 CB 1.160 14 residues pruned to eliminate duplicates Z: 8 7.338 1.750 0.426 0.791 0.857 0.429 CB 1.005 8 residues pruned to eliminate duplicates Z: 13 12.458 1.859 0.438 0.790 0.917 0.750 N 1.137 16 residues pruned to eliminate duplicates Z: 9 9.910 1.919 0.569 0.719 0.875 0.625 N 1.091 9 residues pruned to eliminate duplicates Z: 39 17.502 2.021 0.364 0.467 0.816 0.526 CB 1.305 40 residues pruned to eliminate duplicates Z: 11 10.071 1.826 0.749 0.695 0.800 0.300 CB 1.043 11 residues pruned to eliminate duplicates Z: 37 14.700 1.987 0.329 0.439 0.833 0.500 CB 1.186 37 residues pruned to eliminate duplicates Z: 30 18.295 2.011 0.417 0.513 0.897 0.586 CB 1.313 35 residues pruned to eliminate duplicates Z: 11 8.679 1.938 0.603 0.606 0.700 0.200 N 1.141 11 residues pruned to eliminate duplicates Z: 46 16.408 1.885 0.401 0.440 0.867 0.378 CB 1.136 40 residues pruned to eliminate duplicates Z: 6 3.511 1.771 0.334 0.449 0.600 0.200 CB 1.167 6 residues pruned to eliminate duplicates Z: 20 12.586 2.030 0.457 0.583 0.789 0.421 CB 1.143 20 residues pruned to eliminate duplicates Z: 40 16.398 1.997 0.316 0.494 0.821 0.487 CB 1.225 39 residues pruned to eliminate duplicates Z: 7 6.411 1.812 0.254 0.386 0.833 0.500 O 1.561 7 residues pruned to eliminate duplicates Z: 12 10.356 2.072 0.230 0.504 0.818 0.545 CB 1.491 12 residues pruned to eliminate duplicates Z: 12 10.372 1.993 0.281 0.500 0.909 0.636 CB 1.348 12 residues pruned to eliminate duplicates Z: 19 12.904 2.012 0.397 0.424 0.778 0.556 CB 1.507 19 residues pruned to eliminate duplicates Z: 22 12.047 1.907 0.377 0.445 0.762 0.619 CB 1.390 20 residues pruned to eliminate duplicates Z: 6 4.400 1.621 0.844 0.357 0.800 0.400 CB 0.960 6 residues pruned to eliminate duplicates Z: 23 11.704 2.123 0.261 0.346 0.773 0.500 CB 1.426 23 residues pruned to eliminate duplicates Z: 22 14.664 2.207 0.238 0.429 0.952 0.476 CB 1.324 22 residues pruned to eliminate duplicates Z: 22 13.701 2.096 0.324 0.347 0.905 0.381 CB 1.406 22 residues pruned to eliminate duplicates Z: 25 15.174 2.090 0.182 0.445 0.917 0.458 CB 1.448 25 residues pruned to eliminate duplicates Z: 25 13.154 2.058 0.210 0.393 0.875 0.375 CB 1.380 25 residues pruned to eliminate duplicates Z: 21 15.687 2.168 0.301 0.431 0.950 0.500 CB 1.405 21 residues pruned to eliminate duplicates Z: 27 14.332 2.084 0.306 0.380 0.846 0.500 CB 1.388 27 residues pruned to eliminate duplicates Z: 26 13.441 2.061 0.256 0.381 0.880 0.520 CB 1.340 26 residues pruned to eliminate duplicates Z: 24 13.912 2.102 0.297 0.364 0.913 0.522 CB 1.348 24 residues pruned to eliminate duplicates Z: 23 13.848 2.125 0.231 0.442 0.909 0.500 CB 1.318 23 residues pruned to eliminate duplicates Z: 24 13.878 2.114 0.395 0.362 0.826 0.522 CB 1.377 24 residues pruned to eliminate duplicates Z: 28 11.724 1.902 0.243 0.389 0.815 0.370 CB 1.318 28 residues pruned to eliminate duplicates Z: 17 22.695 2.209 0.403 0.646 1.000 0.688 CB 1.597 17 residues pruned to eliminate duplicates Z: 14 15.600 2.112 0.195 0.646 0.923 0.385 CB 1.620 14 residues pruned to eliminate duplicates Z: 16 23.291 2.288 0.397 0.583 1.000 0.667 CB 1.739 16 residues pruned to eliminate duplicates Z: 18 21.164 2.252 0.494 0.572 0.941 0.588 CB 1.513 18 residues pruned to eliminate duplicates Z: 6 3.832 1.722 0.559 0.302 0.800 0.600 CB 0.995 6 residues pruned to eliminate duplicates Z: 18 20.824 2.188 0.431 0.590 0.941 0.647 CB 1.572 18 residues pruned to eliminate duplicates Z: 17 21.046 2.257 0.370 0.560 1.000 0.562 CB 1.605 17 residues pruned to eliminate duplicates Z: 26 19.773 2.137 0.400 0.499 0.880 0.480 CB 1.503 26 residues pruned to eliminate duplicates Z: 22 16.851 2.192 0.241 0.470 0.905 0.429 CB 1.540 22 residues pruned to eliminate duplicates Z: 26 17.287 2.138 0.384 0.470 0.840 0.360 CB 1.434 26 residues pruned to eliminate duplicates Z: 21 17.137 2.182 0.316 0.472 0.900 0.500 CB 1.524 21 residues pruned to eliminate duplicates Z: 18 22.300 2.223 0.432 0.575 0.941 0.471 CB 1.679 18 residues pruned to eliminate duplicates Z: 18 21.125 2.189 0.416 0.571 0.941 0.588 CB 1.640 18 residues pruned to eliminate duplicates Z: 9 7.967 2.016 0.311 0.446 0.875 0.375 CB 1.287 8 residues pruned to eliminate duplicates 118 residues left after pruning, divided into chains as follows: A: 11 B: 22 C: 20 D: 47 E: 18 CC for partial structure against native data = 17.30 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.697, Connect. = 0.776 for dens.mod. cycle 1 = 0.300, Contrast = 0.780, Connect. = 0.792 for dens.mod. cycle 2 = 0.300, Contrast = 0.878, Connect. = 0.809 for dens.mod. cycle 3 = 0.300, Contrast = 0.874, Connect. = 0.809 for dens.mod. cycle 4 = 0.300, Contrast = 0.871, Connect. = 0.810 for dens.mod. cycle 5 = 0.300, Contrast = 0.863, Connect. = 0.810 for dens.mod. cycle 6 = 0.300, Contrast = 0.857, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.849, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.846, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 0.840, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 916 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 208 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 11.704 2.349 0.193 0.715 1.000 0.600 CB 1.538 B: 7 9.421 2.031 0.133 0.843 1.000 1.000 CB 1.245 C: 15 15.526 2.355 0.143 0.576 0.857 0.643 CB 1.671 D: 17 14.330 2.089 0.255 0.544 0.875 0.500 CB 1.495 15 residues pruned to eliminate duplicates E: 18 19.089 2.291 0.319 0.589 0.882 0.706 CB 1.594 16 residues pruned to eliminate duplicates F: 6 5.624 1.995 0.462 0.388 0.600 0.400 CB 1.618 G: 15 13.795 2.246 0.080 0.530 0.929 0.500 CB 1.589 15 residues pruned to eliminate duplicates H: 19 13.323 2.179 0.234 0.488 0.833 0.444 CB 1.419 19 residues pruned to eliminate duplicates I: 8 14.738 2.039 0.297 0.658 1.000 0.571 CB 1.819 J: 17 20.216 2.293 0.097 0.618 1.000 0.625 CB 1.797 19 residues pruned to eliminate duplicates K: 6 7.504 1.607 0.609 0.733 0.800 0.600 N 1.315 L: 10 14.611 2.023 0.342 0.786 1.000 0.889 CB 1.396 M: 36 15.880 2.047 0.249 0.495 0.800 0.514 CB 1.319 N: 10 7.797 1.922 0.168 0.503 0.889 0.556 CB 1.299 6 residues pruned to eliminate duplicates O: 9 7.349 1.685 0.364 0.665 0.875 0.500 CB 1.108 P: 12 9.575 2.098 0.140 0.494 0.818 0.455 CB 1.484 12 residues pruned to eliminate duplicates Q: 6 10.206 2.197 0.340 0.770 1.000 1.000 CB 1.220 6 residues pruned to eliminate duplicates R: 9 5.342 1.882 0.298 0.257 0.750 0.375 CB 1.361 9 residues pruned to eliminate duplicates S: 12 15.377 2.000 0.611 0.805 0.818 0.364 CB 1.348 T: 26 14.766 2.099 0.335 0.375 0.920 0.480 CB 1.310 6 residues pruned to eliminate duplicates U: 7 9.696 2.033 0.441 0.813 1.000 0.833 CB 1.029 7 residues pruned to eliminate duplicates V: 13 16.266 2.186 0.202 0.574 0.917 0.500 CB 1.815 13 residues pruned to eliminate duplicates W: 11 20.105 2.016 0.598 0.837 1.000 0.500 CB 1.476 12 residues pruned to eliminate duplicates X: 9 4.815 1.965 0.186 0.220 0.875 0.375 CB 1.158 Y: 8 10.662 1.946 0.152 0.678 1.000 0.857 CB 1.526 8 residues pruned to eliminate duplicates 7 1.104 1.973 0.494 0.249 0.333 0.333 CB 0.612 ? Z: 8 12.952 2.001 0.126 0.749 1.000 0.857 CB 1.739 8 residues pruned to eliminate duplicates Z: 10 9.451 2.069 0.241 0.832 0.889 0.556 CB 1.037 10 residues pruned to eliminate duplicates Z: 7 9.534 1.760 0.715 0.803 0.833 0.667 O 1.188 6 residues pruned to eliminate duplicates Z: 11 14.165 1.769 0.657 0.876 1.000 0.800 CB 1.111 11 residues pruned to eliminate duplicates Z: 12 6.077 1.952 0.160 0.449 0.818 0.636 CB 1.042 12 residues pruned to eliminate duplicates Z: 16 12.549 2.289 0.098 0.479 0.867 0.400 CB 1.519 16 residues pruned to eliminate duplicates Z: 8 7.173 1.837 0.377 0.694 0.857 0.714 CB 1.048 Z: 10 7.653 1.902 0.158 0.509 0.889 0.667 CB 1.292 10 residues pruned to eliminate duplicates Z: 12 10.012 1.609 0.810 0.752 1.000 0.545 CB 0.828 11 residues pruned to eliminate duplicates Z: 18 14.938 2.268 0.105 0.565 0.941 0.588 CB 1.443 18 residues pruned to eliminate duplicates Z: 9 10.449 1.896 0.506 0.505 0.875 0.500 O 1.472 Z: 12 13.441 1.990 0.200 0.768 0.909 0.545 CB 1.472 12 residues pruned to eliminate duplicates Z: 7 5.621 1.976 0.564 0.694 0.667 0.500 CB 0.932 Z: 10 6.283 2.155 0.082 0.601 1.000 0.667 CB 0.816 9 residues pruned to eliminate duplicates Z: 7 11.298 1.980 0.480 0.804 0.833 0.667 N 1.449 6 residues pruned to eliminate duplicates Z: 7 6.828 2.004 0.415 0.518 1.000 0.667 CB 0.965 Z: 11 11.525 1.909 0.646 0.769 0.900 0.400 N 1.015 8 residues pruned to eliminate duplicates Z: 11 10.765 1.849 0.763 0.809 0.800 0.400 CB 0.997 11 residues pruned to eliminate duplicates Z: 7 12.010 2.025 0.613 0.862 1.000 0.833 CB 1.102 Z: 13 19.605 1.816 1.036 0.812 1.000 0.833 CB 1.167 12 residues pruned to eliminate duplicates Z: 8 7.140 1.663 0.958 0.863 1.000 0.714 CB 0.608 Z: 7 5.506 1.911 0.203 0.812 0.833 0.833 CB 0.894 6 residues pruned to eliminate duplicates Z: 26 13.494 2.109 0.188 0.399 0.880 0.560 CB 1.362 26 residues pruned to eliminate duplicates Z: 7 13.249 2.151 0.134 0.855 1.000 0.500 CB 1.636 7 residues pruned to eliminate duplicates Z: 7 11.735 2.019 0.486 0.753 1.000 0.667 CB 1.275 7 residues pruned to eliminate duplicates Z: 8 2.186 1.564 0.266 0.416 0.571 0.571 CB 0.797 Z: 26 13.740 2.080 0.272 0.395 0.840 0.560 CB 1.382 26 residues pruned to eliminate duplicates Z: 8 4.367 1.753 0.377 0.790 0.857 0.714 CB 0.618 8 residues pruned to eliminate duplicates Z: 9 3.804 1.923 0.440 0.251 0.500 0.250 CB 1.293 Z: 10 17.520 1.968 0.769 0.815 1.000 0.556 CB 1.276 10 residues pruned to eliminate duplicates Z: 20 11.418 2.049 0.172 0.453 0.789 0.632 CB 1.450 20 residues pruned to eliminate duplicates Z: 10 12.145 2.093 0.175 0.644 0.889 0.444 N 1.619 10 residues pruned to eliminate duplicates Z: 6 2.822 1.819 -0.087 0.772 1.000 1.000 CB 0.598 6 residues pruned to eliminate duplicates Z: 10 12.234 2.074 0.324 0.581 0.889 0.889 N 1.546 11 residues pruned to eliminate duplicates Z: 17 10.624 2.151 0.122 0.540 0.875 0.688 CB 1.210 17 residues pruned to eliminate duplicates Z: 8 3.634 1.720 0.283 0.420 0.714 0.571 N 0.947 Z: 19 13.059 1.914 0.443 0.581 0.833 0.444 CB 1.237 19 residues pruned to eliminate duplicates Z: 9 3.901 2.118 0.071 0.307 0.875 0.500 CB 0.861 9 residues pruned to eliminate duplicates Z: 11 10.644 2.056 0.228 0.598 0.900 0.600 CB 1.349 11 residues pruned to eliminate duplicates Z: 13 14.703 2.110 0.278 0.634 1.000 0.250 CB 1.388 20 residues pruned to eliminate duplicates Z: 17 10.988 2.100 0.215 0.444 0.750 0.625 CB 1.521 17 residues pruned to eliminate duplicates Z: 25 12.039 2.034 0.064 0.395 0.917 0.500 CB 1.384 25 residues pruned to eliminate duplicates Z: 9 5.607 1.876 -0.113 0.649 0.875 0.500 CB 1.185 8 residues pruned to eliminate duplicates Z: 10 18.465 2.085 0.477 0.900 1.000 0.889 CB 1.428 11 residues pruned to eliminate duplicates Z: 6 3.209 1.734 0.133 0.641 1.000 0.400 CB 0.640 6 residues pruned to eliminate duplicates Z: 12 14.649 1.927 0.509 0.730 0.909 0.727 CB 1.359 12 residues pruned to eliminate duplicates Z: 8 3.112 1.807 0.164 0.393 0.714 0.571 CB 0.876 Z: 14 13.823 2.263 0.392 0.536 0.769 0.692 CB 1.528 12 residues pruned to eliminate duplicates 6 1.544 1.462 0.024 0.291 0.600 0.600 N 0.972 ? 7 1.247 1.421 0.001 0.116 0.500 0.333 C 1.163 ? Z: 12 9.659 2.070 0.321 0.435 0.909 0.545 CB 1.253 12 residues pruned to eliminate duplicates Z: 17 8.456 1.850 0.440 0.415 0.750 0.625 N 1.157 23 residues pruned to eliminate duplicates Z: 6 2.377 1.936 -0.227 0.457 1.000 0.600 CB 0.742 Z: 12 5.204 1.768 0.295 0.372 0.727 0.273 CB 1.081 21 residues pruned to eliminate duplicates Z: 24 8.762 2.064 0.049 0.346 0.826 0.435 CB 1.207 24 residues pruned to eliminate duplicates Z: 6 2.298 1.639 0.047 0.344 0.800 0.200 CB 0.887 5 residues pruned to eliminate duplicates Z: 6 4.874 1.814 0.142 0.470 0.800 0.600 CB 1.354 7 residues pruned to eliminate duplicates Z: 14 6.474 1.804 0.134 0.398 0.923 0.462 CB 1.058 14 residues pruned to eliminate duplicates Z: 19 14.755 2.077 0.382 0.713 0.889 0.722 CB 1.123 19 residues pruned to eliminate duplicates Z: 9 5.444 1.869 0.185 0.407 0.750 0.500 CB 1.278 9 residues pruned to eliminate duplicates Z: 6 2.343 1.196 0.143 0.817 1.000 0.600 CB 0.582 Z: 10 2.225 1.294 0.161 0.283 0.778 0.333 CB 0.811 Z: 10 15.105 1.960 0.774 0.723 0.889 0.556 CB 1.333 15 residues pruned to eliminate duplicates Z: 7 2.103 1.941 0.246 0.131 0.500 0.333 CB 1.125 Using tripeptides from previous cycle as seeds Z: 9 17.985 2.026 0.687 0.746 0.875 0.500 CA 1.705 9 residues pruned to eliminate duplicates Z: 9 13.760 2.098 0.737 0.737 1.000 0.875 CB 1.079 9 residues pruned to eliminate duplicates Z: 8 21.086 2.261 0.756 0.832 1.000 0.714 CB 1.507 8 residues pruned to eliminate duplicates Z: 10 13.864 2.091 0.549 0.769 1.000 0.778 CB 1.124 10 residues pruned to eliminate duplicates Z: 13 16.225 2.007 0.771 0.588 1.000 0.500 CB 1.211 13 residues pruned to eliminate duplicates Z: 12 13.978 2.006 0.577 0.644 0.909 0.636 CB 1.281 12 residues pruned to eliminate duplicates Z: 12 10.371 1.956 0.571 0.629 0.818 0.727 CB 1.101 12 residues pruned to eliminate duplicates Z: 10 20.986 2.132 0.735 0.735 1.000 0.778 CB 1.532 10 residues pruned to eliminate duplicates Z: 13 15.120 1.934 0.589 0.627 0.917 0.750 N 1.376 13 residues pruned to eliminate duplicates Z: 14 7.990 1.917 0.296 0.394 0.923 0.538 CB 1.082 14 residues pruned to eliminate duplicates Z: 27 13.551 2.037 0.417 0.408 0.769 0.538 CB 1.318 27 residues pruned to eliminate duplicates Z: 7 8.013 1.714 0.683 0.492 1.000 0.667 CB 1.143 7 residues pruned to eliminate duplicates Z: 21 10.741 2.146 0.207 0.356 0.800 0.450 CB 1.355 21 residues pruned to eliminate duplicates Z: 23 10.913 2.141 0.243 0.401 0.773 0.500 CB 1.255 23 residues pruned to eliminate duplicates Z: 21 10.643 2.083 0.244 0.224 0.900 0.300 CB 1.410 21 residues pruned to eliminate duplicates Z: 23 15.129 2.139 0.251 0.400 0.909 0.364 CB 1.473 24 residues pruned to eliminate duplicates Z: 6 10.354 1.933 0.566 0.477 1.000 0.400 CB 1.566 7 residues pruned to eliminate duplicates Z: 8 5.360 1.512 0.477 0.536 0.714 0.571 N 1.226 8 residues pruned to eliminate duplicates Z: 20 13.943 2.198 0.154 0.553 0.842 0.737 CB 1.423 18 residues pruned to eliminate duplicates Z: 10 14.906 2.148 0.475 0.841 0.889 0.889 CB 1.315 10 residues pruned to eliminate duplicates Z: 21 13.726 2.147 0.342 0.510 0.800 0.650 CB 1.318 21 residues pruned to eliminate duplicates Z: 19 15.980 2.212 0.378 0.467 0.889 0.333 CB 1.438 18 residues pruned to eliminate duplicates Z: 12 15.931 1.936 0.428 0.787 1.000 0.545 CB 1.350 12 residues pruned to eliminate duplicates Z: 13 12.191 1.945 0.309 0.754 0.833 0.583 CB 1.323 13 residues pruned to eliminate duplicates Z: 14 11.814 1.928 0.321 0.829 0.923 0.615 CB 1.048 14 residues pruned to eliminate duplicates Z: 19 16.531 2.212 0.236 0.547 1.000 0.444 CB 1.361 20 residues pruned to eliminate duplicates Z: 12 14.743 1.980 0.346 0.854 1.000 0.727 CB 1.231 12 residues pruned to eliminate duplicates Z: 19 16.146 2.204 0.225 0.521 0.944 0.611 CB 1.462 19 residues pruned to eliminate duplicates Z: 12 12.418 2.044 0.130 0.744 0.909 0.545 CB 1.434 12 residues pruned to eliminate duplicates Z: 20 16.311 2.200 0.376 0.474 0.895 0.368 CB 1.419 20 residues pruned to eliminate duplicates Z: 20 17.433 2.186 0.327 0.512 0.947 0.526 CB 1.438 19 residues pruned to eliminate duplicates Z: 8 12.909 2.021 0.644 0.506 0.857 0.571 N 1.703 8 residues pruned to eliminate duplicates Z: 18 10.319 2.170 0.225 0.392 0.824 0.471 CB 1.281 18 residues pruned to eliminate duplicates Z: 6 13.511 2.075 0.666 0.762 0.800 0.800 CB 1.732 6 residues pruned to eliminate duplicates Z: 19 18.047 2.257 0.330 0.497 1.000 0.389 CB 1.423 19 residues pruned to eliminate duplicates Z: 8 8.532 1.844 0.279 0.637 1.000 0.429 CB 1.202 8 residues pruned to eliminate duplicates Z: 11 4.416 1.869 0.022 0.298 0.700 0.400 CB 1.310 17 residues pruned to eliminate duplicates Z: 10 5.068 1.961 0.044 0.321 0.778 0.333 CB 1.292 12 residues pruned to eliminate duplicates Z: 46 15.454 2.019 0.343 0.346 0.778 0.378 CB 1.291 46 residues pruned to eliminate duplicates Z: 25 15.444 2.069 0.420 0.560 0.833 0.500 CB 1.215 24 residues pruned to eliminate duplicates Z: 12 10.092 1.970 0.505 0.632 0.818 0.364 CB 1.108 12 residues pruned to eliminate duplicates Z: 32 15.488 2.071 0.333 0.497 0.806 0.452 CB 1.253 32 residues pruned to eliminate duplicates Z: 35 14.310 2.031 0.394 0.441 0.794 0.412 CB 1.160 35 residues pruned to eliminate duplicates Z: 45 16.537 1.992 0.307 0.419 0.750 0.545 CB 1.389 45 residues pruned to eliminate duplicates Z: 46 15.866 2.024 0.312 0.403 0.756 0.422 CB 1.305 46 residues pruned to eliminate duplicates Z: 39 16.501 2.039 0.310 0.435 0.842 0.447 CB 1.272 39 residues pruned to eliminate duplicates Z: 19 13.490 2.097 0.521 0.584 0.722 0.389 CB 1.273 19 residues pruned to eliminate duplicates Z: 44 19.341 2.051 0.420 0.458 0.814 0.349 CB 1.299 44 residues pruned to eliminate duplicates Z: 29 14.911 2.097 0.298 0.414 0.821 0.321 CB 1.379 29 residues pruned to eliminate duplicates Z: 43 19.531 2.042 0.400 0.485 0.810 0.476 CB 1.323 48 residues pruned to eliminate duplicates Z: 6 3.639 1.622 0.169 0.509 1.000 0.400 CB 0.851 6 residues pruned to eliminate duplicates Z: 44 19.120 2.030 0.378 0.510 0.837 0.488 CB 1.233 39 residues pruned to eliminate duplicates Z: 7 3.716 1.641 0.603 0.216 0.833 0.333 CB 0.966 7 residues pruned to eliminate duplicates Z: 20 12.058 2.031 0.225 0.426 0.789 0.526 CB 1.520 20 residues pruned to eliminate duplicates Z: 25 13.874 1.983 0.284 0.413 0.833 0.458 CB 1.462 24 residues pruned to eliminate duplicates Z: 6 3.154 1.932 -0.033 0.271 0.800 0.400 CB 1.223 6 residues pruned to eliminate duplicates Z: 24 12.400 1.988 0.282 0.411 0.783 0.478 CB 1.423 24 residues pruned to eliminate duplicates Z: 23 13.346 2.009 0.248 0.475 0.864 0.545 CB 1.347 23 residues pruned to eliminate duplicates Z: 19 13.848 2.091 0.338 0.455 0.778 0.500 CB 1.570 19 residues pruned to eliminate duplicates Z: 41 17.412 2.023 0.397 0.427 0.800 0.450 CB 1.313 41 residues pruned to eliminate duplicates Z: 19 12.553 2.078 0.303 0.420 0.833 0.556 CB 1.426 19 residues pruned to eliminate duplicates Z: 25 12.918 1.969 0.357 0.402 0.750 0.333 CB 1.458 25 residues pruned to eliminate duplicates Z: 21 12.299 1.947 0.448 0.415 0.800 0.400 CB 1.333 21 residues pruned to eliminate duplicates Z: 19 13.064 2.076 0.315 0.534 0.722 0.444 CB 1.510 19 residues pruned to eliminate duplicates Z: 11 8.497 1.934 0.284 0.481 0.800 0.700 CB 1.379 11 residues pruned to eliminate duplicates Z: 11 6.591 1.879 0.266 0.391 0.800 0.500 CB 1.230 11 residues pruned to eliminate duplicates Z: 11 8.304 1.890 0.383 0.411 0.800 0.400 CB 1.379 11 residues pruned to eliminate duplicates Z: 14 5.950 1.846 0.241 0.382 0.769 0.308 CB 1.061 14 residues pruned to eliminate duplicates Z: 7 6.036 2.018 0.327 0.536 0.667 0.667 N 1.332 7 residues pruned to eliminate duplicates Z: 17 6.287 1.917 0.236 0.349 0.688 0.375 CB 1.136 12 residues pruned to eliminate duplicates Z: 6 9.465 1.992 0.402 0.428 1.000 0.400 CB 1.633 6 residues pruned to eliminate duplicates Z: 14 18.339 2.259 0.340 0.612 0.923 0.462 CB 1.636 14 residues pruned to eliminate duplicates Z: 19 19.223 2.292 0.377 0.510 0.889 0.500 CB 1.599 19 residues pruned to eliminate duplicates Z: 20 18.020 2.266 0.221 0.484 0.947 0.579 CB 1.604 20 residues pruned to eliminate duplicates Z: 18 20.824 2.321 0.294 0.579 0.941 0.647 CB 1.656 18 residues pruned to eliminate duplicates 118 residues left after pruning, divided into chains as follows: A: 11 B: 23 C: 20 D: 54 E: 10 CC for partial structure against native data = 16.24 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.700, Connect. = 0.778 for dens.mod. cycle 1 = 0.300, Contrast = 0.782, Connect. = 0.793 for dens.mod. cycle 2 = 0.300, Contrast = 0.873, Connect. = 0.808 for dens.mod. cycle 3 = 0.300, Contrast = 0.871, Connect. = 0.809 for dens.mod. cycle 4 = 0.300, Contrast = 0.866, Connect. = 0.809 for dens.mod. cycle 5 = 0.300, Contrast = 0.859, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.852, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.846, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.841, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.836, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 945 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 213 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 13.621 2.229 0.105 0.634 0.929 0.714 CB 1.405 B: 19 14.766 2.205 0.204 0.534 0.889 0.500 CB 1.426 18 residues pruned to eliminate duplicates C: 12 16.157 1.825 0.410 0.841 1.000 0.727 N 1.411 D: 17 11.490 2.146 0.198 0.464 0.750 0.500 CB 1.546 E: 6 6.625 2.276 -0.050 0.738 1.000 0.800 CB 1.107 F: 15 13.926 2.271 0.184 0.570 0.857 0.571 CB 1.510 15 residues pruned to eliminate duplicates G: 14 11.585 2.184 0.156 0.480 0.846 0.462 CB 1.534 14 residues pruned to eliminate duplicates 6 1.520 1.904 0.248 0.100 0.600 0.400 CB 0.795 ? H: 26 12.266 2.109 0.106 0.347 0.880 0.560 CB 1.411 I: 11 12.998 1.942 0.316 0.828 1.000 0.900 CB 1.210 9 residues pruned to eliminate duplicates J: 13 18.225 2.232 0.336 0.582 0.917 0.583 CB 1.780 13 residues pruned to eliminate duplicates K: 7 11.276 2.064 0.190 0.735 1.000 0.833 CB 1.518 L: 8 7.693 2.016 0.062 0.620 0.857 0.714 CB 1.414 8 residues pruned to eliminate duplicates M: 12 15.706 1.950 0.316 0.849 1.000 0.727 CB 1.368 N: 19 8.453 2.004 0.032 0.451 0.833 0.611 CB 1.216 19 residues pruned to eliminate duplicates O: 10 13.764 2.009 0.459 0.879 1.000 0.889 CB 1.135 11 residues pruned to eliminate duplicates P: 19 11.385 2.134 0.091 0.424 0.889 0.556 CB 1.403 19 residues pruned to eliminate duplicates Q: 36 18.182 2.051 0.409 0.488 0.800 0.429 CB 1.346 10 residues pruned to eliminate duplicates R: 18 4.225 1.663 0.164 0.179 0.647 0.412 CB 1.205 17 residues pruned to eliminate duplicates S: 28 11.934 2.045 0.188 0.407 0.815 0.444 CB 1.279 28 residues pruned to eliminate duplicates T: 17 17.316 2.222 0.134 0.616 1.000 0.500 CB 1.539 17 residues pruned to eliminate duplicates U: 17 11.446 2.150 0.116 0.489 0.812 0.562 CB 1.484 17 residues pruned to eliminate duplicates V: 8 11.624 2.002 0.090 0.653 1.000 0.571 CB 1.747 7 residues pruned to eliminate duplicates W: 23 11.925 2.035 0.080 0.386 0.955 0.500 CB 1.367 23 residues pruned to eliminate duplicates X: 13 10.823 1.952 0.135 0.838 1.000 0.750 CB 1.054 13 residues pruned to eliminate duplicates Y: 12 15.921 1.949 0.426 0.802 1.000 0.727 CB 1.326 19 residues pruned to eliminate duplicates Z: 6 9.695 2.207 0.216 0.801 1.000 1.000 CB 1.241 Z: 12 7.620 2.126 0.127 0.405 0.818 0.545 N 1.295 12 residues pruned to eliminate duplicates Z: 10 13.340 1.913 0.421 0.828 1.000 0.778 CB 1.231 10 residues pruned to eliminate duplicates Z: 7 10.299 1.952 0.237 0.808 1.000 1.000 CB 1.331 Z: 11 14.824 2.078 0.164 0.861 1.000 0.600 CB 1.424 11 residues pruned to eliminate duplicates Z: 18 9.420 1.992 0.292 0.531 0.824 0.353 CB 1.045 18 residues pruned to eliminate duplicates Z: 6 5.417 2.061 -0.257 0.676 1.000 0.800 CB 1.345 6 residues pruned to eliminate duplicates Z: 6 5.412 1.757 0.517 0.792 0.800 0.800 CB 0.879 Z: 11 11.795 1.808 0.620 0.865 1.000 0.900 CB 0.933 11 residues pruned to eliminate duplicates Z: 16 9.755 2.146 0.173 0.420 0.800 0.400 CB 1.359 16 residues pruned to eliminate duplicates Z: 24 12.295 2.106 0.147 0.366 0.913 0.435 CB 1.343 25 residues pruned to eliminate duplicates Z: 10 4.588 1.656 0.596 0.317 0.778 0.667 CB 0.911 Z: 10 9.184 1.884 0.116 0.857 0.889 0.778 CB 1.207 Z: 15 6.639 1.895 0.608 0.230 0.786 0.429 CB 1.014 Z: 9 10.879 1.964 0.481 0.830 1.000 0.750 CB 0.994 9 residues pruned to eliminate duplicates Z: 25 11.470 2.018 0.089 0.449 0.792 0.458 CB 1.417 19 residues pruned to eliminate duplicates Z: 11 5.727 1.976 0.292 0.340 0.700 0.400 CB 1.207 11 residues pruned to eliminate duplicates Z: 9 3.164 2.026 0.117 0.184 0.625 0.250 CB 1.156 14 residues pruned to eliminate duplicates Z: 11 14.545 2.140 0.423 0.638 0.900 0.700 CB 1.475 11 residues pruned to eliminate duplicates 6 1.815 1.402 0.146 0.321 0.600 0.400 N 1.025 ? Z: 24 11.878 2.059 0.186 0.358 0.826 0.435 CB 1.431 24 residues pruned to eliminate duplicates Z: 14 9.848 2.173 0.231 0.402 0.846 0.615 CB 1.338 14 residues pruned to eliminate duplicates Z: 8 13.050 2.106 0.431 0.844 1.000 0.857 CB 1.218 10 residues pruned to eliminate duplicates Z: 15 16.011 2.249 0.259 0.601 0.929 0.643 CB 1.478 15 residues pruned to eliminate duplicates Z: 23 12.748 1.956 0.266 0.385 0.955 0.409 CB 1.300 23 residues pruned to eliminate duplicates Z: 14 11.833 2.069 0.188 0.530 0.923 0.615 CB 1.405 13 residues pruned to eliminate duplicates Z: 12 5.151 1.733 0.579 0.521 0.727 0.545 CB 0.764 10 residues pruned to eliminate duplicates Z: 6 5.848 2.023 0.149 0.561 0.800 0.400 CB 1.325 6 residues pruned to eliminate duplicates Z: 13 15.447 2.115 0.312 0.667 1.000 0.417 CB 1.377 13 residues pruned to eliminate duplicates Z: 18 11.357 2.071 0.206 0.490 0.824 0.706 CB 1.353 18 residues pruned to eliminate duplicates Z: 7 6.177 1.893 0.058 0.703 1.000 0.833 CB 1.047 7 residues pruned to eliminate duplicates Z: 16 15.225 2.285 0.125 0.539 0.933 0.467 CB 1.578 16 residues pruned to eliminate duplicates Z: 39 16.850 2.081 0.284 0.463 0.816 0.447 CB 1.302 39 residues pruned to eliminate duplicates Z: 11 8.233 1.851 0.175 0.768 1.000 0.700 CB 0.944 8 residues pruned to eliminate duplicates Z: 9 5.051 2.089 -0.028 0.612 1.000 0.750 CB 0.792 Z: 9 8.950 1.947 0.420 0.856 0.875 0.750 CB 0.965 9 residues pruned to eliminate duplicates Z: 17 14.048 2.224 0.095 0.459 1.000 0.500 CB 1.504 17 residues pruned to eliminate duplicates Z: 8 4.458 1.913 0.122 0.627 0.857 0.714 CB 0.813 8 residues pruned to eliminate duplicates Z: 10 9.281 2.132 0.222 0.446 0.889 0.556 CB 1.413 10 residues pruned to eliminate duplicates Z: 43 19.960 2.030 0.382 0.513 0.833 0.429 CB 1.300 43 residues pruned to eliminate duplicates Z: 20 11.864 2.018 0.208 0.441 0.842 0.579 CB 1.408 20 residues pruned to eliminate duplicates Z: 39 15.443 2.008 0.281 0.350 0.842 0.368 CB 1.360 39 residues pruned to eliminate duplicates Z: 13 8.846 1.924 0.106 0.513 0.917 0.583 CB 1.292 13 residues pruned to eliminate duplicates Z: 12 13.932 2.042 0.172 0.651 1.000 0.545 CB 1.524 12 residues pruned to eliminate duplicates Z: 8 17.343 2.001 0.471 0.849 1.000 1.000 CB 1.651 8 residues pruned to eliminate duplicates Z: 9 4.478 1.886 0.220 0.466 0.750 0.500 CB 0.950 9 residues pruned to eliminate duplicates Z: 10 11.834 2.122 0.091 0.782 0.889 0.667 CB 1.495 10 residues pruned to eliminate duplicates Z: 12 7.720 1.862 0.174 0.479 0.818 0.727 CB 1.329 12 residues pruned to eliminate duplicates Z: 11 7.462 1.877 0.124 0.636 1.000 0.600 CB 0.985 Z: 8 5.265 1.768 0.031 0.484 0.857 0.429 CB 1.294 Z: 8 5.507 1.854 0.360 0.227 0.857 0.429 O 1.325 7 residues pruned to eliminate duplicates Z: 14 8.117 2.068 0.225 0.406 0.769 0.462 CB 1.274 14 residues pruned to eliminate duplicates Z: 18 7.969 1.888 0.108 0.465 0.824 0.588 CB 1.163 14 residues pruned to eliminate duplicates Z: 7 8.391 1.842 0.252 0.643 1.000 0.667 CB 1.300 Z: 13 9.249 2.101 0.065 0.571 0.833 0.750 CB 1.336 13 residues pruned to eliminate duplicates Z: 8 3.530 1.717 0.053 0.450 0.857 0.429 CB 0.907 Z: 9 7.443 1.828 0.348 0.449 0.750 0.625 N 1.501 Z: 9 8.936 1.948 0.316 0.817 0.875 0.500 CB 1.070 9 residues pruned to eliminate duplicates Z: 7 3.296 1.451 -0.143 0.598 1.000 0.500 CB 0.987 Z: 7 5.378 1.849 0.116 0.407 0.833 0.667 CB 1.407 7 residues pruned to eliminate duplicates Z: 7 4.172 1.782 0.281 0.427 0.833 0.500 CB 0.966 7 residues pruned to eliminate duplicates Z: 9 5.898 1.911 0.260 0.304 0.875 0.500 CB 1.231 9 residues pruned to eliminate duplicates Z: 8 4.296 1.671 0.359 0.382 0.714 0.286 O 1.135 Using tripeptides from previous cycle as seeds Z: 12 13.570 2.000 0.382 0.711 0.909 0.636 CB 1.345 12 residues pruned to eliminate duplicates Z: 10 15.446 1.999 0.546 0.725 1.000 0.444 CB 1.360 10 residues pruned to eliminate duplicates Z: 10 13.048 2.081 0.344 0.723 0.889 0.667 CB 1.430 10 residues pruned to eliminate duplicates Z: 9 9.980 2.067 0.579 0.722 1.000 0.875 CB 0.885 9 residues pruned to eliminate duplicates Z: 10 12.288 2.044 0.568 0.731 1.000 0.889 CB 1.038 10 residues pruned to eliminate duplicates Z: 22 12.164 1.969 0.547 0.412 0.762 0.571 CB 1.255 22 residues pruned to eliminate duplicates Z: 11 12.024 2.048 0.637 0.627 1.000 0.700 CB 1.006 11 residues pruned to eliminate duplicates Z: 13 11.967 1.849 0.606 0.605 0.917 0.500 CB 1.149 13 residues pruned to eliminate duplicates Z: 13 11.652 1.926 0.449 0.638 0.917 0.500 CB 1.155 13 residues pruned to eliminate duplicates Z: 14 6.272 1.940 0.074 0.375 0.846 0.385 CB 1.127 14 residues pruned to eliminate duplicates Z: 13 10.263 2.071 0.362 0.474 0.833 0.583 CB 1.294 13 residues pruned to eliminate duplicates Z: 6 5.280 2.043 0.316 0.245 0.800 0.400 CB 1.474 6 residues pruned to eliminate duplicates Z: 21 13.751 2.139 0.152 0.438 0.950 0.450 CB 1.400 21 residues pruned to eliminate duplicates Z: 8 8.852 1.844 0.502 0.429 0.857 0.571 N 1.516 8 residues pruned to eliminate duplicates Z: 22 11.166 2.112 0.207 0.385 0.810 0.381 CB 1.333 21 residues pruned to eliminate duplicates Z: 13 11.024 2.121 0.099 0.714 1.000 0.500 CB 1.124 13 residues pruned to eliminate duplicates Z: 18 12.074 2.078 0.489 0.425 0.765 0.353 CB 1.338 18 residues pruned to eliminate duplicates Z: 12 14.057 2.190 0.295 0.616 1.000 0.545 CB 1.339 12 residues pruned to eliminate duplicates Z: 16 12.137 2.130 0.413 0.483 0.867 0.400 CB 1.222 16 residues pruned to eliminate duplicates Z: 19 17.553 2.238 0.392 0.523 0.944 0.389 CB 1.375 17 residues pruned to eliminate duplicates Z: 13 14.531 1.865 0.734 0.820 0.917 0.333 CB 1.072 13 residues pruned to eliminate duplicates Z: 18 10.085 2.096 0.310 0.477 0.882 0.353 CB 1.034 18 residues pruned to eliminate duplicates Z: 18 13.775 2.192 0.401 0.558 0.765 0.353 CB 1.344 18 residues pruned to eliminate duplicates Z: 19 15.162 2.258 0.142 0.541 0.944 0.667 CB 1.410 20 residues pruned to eliminate duplicates Z: 11 18.642 2.121 0.334 0.728 1.000 0.600 CB 1.697 12 residues pruned to eliminate duplicates Z: 14 13.320 2.028 0.393 0.625 0.923 0.538 CB 1.259 14 residues pruned to eliminate duplicates Z: 19 14.850 2.216 0.172 0.509 0.944 0.444 CB 1.415 18 residues pruned to eliminate duplicates Z: 8 11.692 2.320 0.062 0.546 1.000 0.857 CB 1.714 8 residues pruned to eliminate duplicates Z: 6 10.137 2.292 0.097 0.671 1.000 0.800 CB 1.540 7 residues pruned to eliminate duplicates Z: 7 15.006 2.167 0.387 0.832 1.000 0.667 CB 1.531 6 residues pruned to eliminate duplicates Z: 7 11.782 2.101 0.329 0.714 1.000 1.000 CB 1.419 7 residues pruned to eliminate duplicates Z: 19 14.703 2.234 0.163 0.508 0.944 0.444 CB 1.400 19 residues pruned to eliminate duplicates Z: 18 13.666 2.277 0.203 0.554 0.824 0.588 CB 1.394 18 residues pruned to eliminate duplicates Z: 10 10.347 1.974 0.352 0.535 0.889 0.556 N 1.404 10 residues pruned to eliminate duplicates Z: 7 5.492 2.141 0.032 0.421 0.667 0.500 CB 1.652 7 residues pruned to eliminate duplicates Z: 11 7.227 2.011 0.062 0.411 0.800 0.400 CB 1.469 11 residues pruned to eliminate duplicates Z: 48 16.801 2.033 0.238 0.394 0.851 0.426 CB 1.280 48 residues pruned to eliminate duplicates Z: 45 19.870 2.025 0.287 0.444 0.864 0.386 CB 1.410 45 residues pruned to eliminate duplicates Z: 18 11.394 1.971 0.407 0.501 0.824 0.412 CB 1.209 18 residues pruned to eliminate duplicates Z: 39 16.293 2.046 0.292 0.442 0.842 0.526 CB 1.261 39 residues pruned to eliminate duplicates Z: 20 16.701 2.096 0.389 0.650 0.947 0.579 CB 1.208 20 residues pruned to eliminate duplicates Z: 41 18.459 2.032 0.352 0.479 0.825 0.500 CB 1.315 41 residues pruned to eliminate duplicates Z: 32 19.483 2.055 0.419 0.499 0.935 0.387 CB 1.284 32 residues pruned to eliminate duplicates Z: 41 17.095 2.050 0.264 0.433 0.825 0.525 CB 1.356 41 residues pruned to eliminate duplicates Z: 45 17.119 2.013 0.331 0.481 0.818 0.432 CB 1.201 45 residues pruned to eliminate duplicates Z: 22 13.057 1.984 0.276 0.562 0.810 0.524 CB 1.309 22 residues pruned to eliminate duplicates Z: 40 13.514 2.054 0.227 0.387 0.744 0.462 CB 1.302 40 residues pruned to eliminate duplicates Z: 43 18.626 2.084 0.360 0.445 0.810 0.452 CB 1.326 43 residues pruned to eliminate duplicates Z: 29 13.825 2.125 0.242 0.382 0.821 0.393 CB 1.367 29 residues pruned to eliminate duplicates Z: 47 18.369 1.996 0.258 0.514 0.870 0.478 CB 1.223 47 residues pruned to eliminate duplicates Z: 6 7.989 1.582 0.781 0.480 1.000 0.400 CA 1.294 6 residues pruned to eliminate duplicates Z: 37 13.118 2.041 0.178 0.404 0.806 0.472 CB 1.248 37 residues pruned to eliminate duplicates Z: 38 17.403 2.071 0.364 0.429 0.838 0.459 CB 1.301 38 residues pruned to eliminate duplicates Z: 46 19.750 2.068 0.311 0.450 0.800 0.489 CB 1.429 46 residues pruned to eliminate duplicates Z: 12 11.570 2.001 0.167 0.550 1.000 0.545 CB 1.422 12 residues pruned to eliminate duplicates Z: 26 12.631 1.987 0.266 0.442 0.800 0.520 CB 1.332 26 residues pruned to eliminate duplicates Z: 29 15.165 2.091 0.318 0.441 0.857 0.393 CB 1.290 29 residues pruned to eliminate duplicates Z: 22 12.907 1.992 0.243 0.479 0.810 0.571 CB 1.436 22 residues pruned to eliminate duplicates Z: 23 14.606 2.021 0.329 0.507 0.818 0.545 CB 1.408 23 residues pruned to eliminate duplicates Z: 12 11.073 2.040 0.251 0.489 0.909 0.545 CB 1.455 12 residues pruned to eliminate duplicates Z: 32 16.099 2.093 0.364 0.423 0.806 0.452 CB 1.361 32 residues pruned to eliminate duplicates Z: 21 14.749 1.980 0.414 0.439 0.850 0.550 N 1.476 21 residues pruned to eliminate duplicates Z: 19 12.924 2.103 0.282 0.436 0.833 0.611 CB 1.448 19 residues pruned to eliminate duplicates Z: 22 11.667 2.044 0.217 0.416 0.762 0.429 CB 1.467 22 residues pruned to eliminate duplicates Z: 19 12.224 2.088 0.249 0.419 0.833 0.611 CB 1.443 19 residues pruned to eliminate duplicates Z: 19 11.696 2.087 0.219 0.445 0.833 0.611 CB 1.375 19 residues pruned to eliminate duplicates Z: 13 6.129 1.940 0.224 0.389 0.667 0.500 CB 1.256 13 residues pruned to eliminate duplicates Z: 7 5.769 2.056 0.245 0.469 0.833 0.667 CB 1.139 7 residues pruned to eliminate duplicates Z: 22 12.321 2.008 0.265 0.429 0.810 0.571 CB 1.409 22 residues pruned to eliminate duplicates Z: 12 8.461 1.986 0.191 0.515 0.818 0.455 CB 1.300 12 residues pruned to eliminate duplicates Z: 6 4.658 1.645 0.347 0.468 1.000 0.200 N 0.971 Z: 7 4.836 1.724 0.343 0.361 0.667 0.167 O 1.487 7 residues pruned to eliminate duplicates Z: 16 15.269 2.228 0.194 0.612 0.933 0.533 CB 1.428 16 residues pruned to eliminate duplicates Z: 16 11.357 2.129 0.295 0.520 0.800 0.533 CB 1.303 24 residues pruned to eliminate duplicates Z: 6 3.396 2.011 0.158 0.553 0.400 0.200 CB 1.548 6 residues pruned to eliminate duplicates Z: 16 18.120 2.274 0.197 0.618 1.000 0.533 CB 1.538 21 residues pruned to eliminate duplicates Z: 6 3.571 1.703 0.519 0.276 0.800 0.600 CA 0.995 6 residues pruned to eliminate duplicates 119 residues left after pruning, divided into chains as follows: A: 13 B: 23 C: 19 D: 49 E: 15 CC for partial structure against native data = 16.15 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.699, Connect. = 0.774 for dens.mod. cycle 1 = 0.300, Contrast = 0.783, Connect. = 0.790 for dens.mod. cycle 2 = 0.300, Contrast = 0.874, Connect. = 0.807 for dens.mod. cycle 3 = 0.300, Contrast = 0.868, Connect. = 0.807 for dens.mod. cycle 4 = 0.300, Contrast = 0.867, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.857, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.853, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.845, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.841, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.835, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 954 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 210 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 7.546 2.185 0.129 0.663 0.800 0.400 CB 1.471 B: 15 16.172 1.887 0.383 0.820 0.929 0.857 CB 1.351 C: 19 16.102 2.067 0.398 0.565 0.889 0.556 CB 1.386 D: 9 10.533 2.013 0.331 0.516 1.000 0.625 CB 1.368 E: 16 15.117 2.243 0.045 0.624 1.000 0.467 CB 1.481 17 residues pruned to eliminate duplicates F: 23 11.842 2.009 0.174 0.468 0.818 0.636 CB 1.352 G: 10 7.287 2.050 0.236 0.479 0.889 0.444 CB 1.102 H: 15 12.398 2.249 -0.080 0.614 1.000 0.500 CB 1.438 15 residues pruned to eliminate duplicates I: 13 20.408 1.931 0.556 0.809 0.917 0.833 CB 1.634 13 residues pruned to eliminate duplicates J: 12 15.387 2.276 0.083 0.713 1.000 0.636 CB 1.550 12 residues pruned to eliminate duplicates K: 7 14.124 2.067 0.231 0.789 1.000 0.833 CB 1.759 9 residues pruned to eliminate duplicates L: 6 11.050 2.031 0.301 0.815 1.000 0.600 CB 1.422 M: 10 8.615 1.864 0.327 0.525 0.889 0.667 CB 1.274 9 residues pruned to eliminate duplicates N: 9 9.956 1.914 0.206 0.567 1.000 0.750 CB 1.429 9 residues pruned to eliminate duplicates O: 25 13.079 1.948 0.300 0.500 0.833 0.375 CB 1.266 23 residues pruned to eliminate duplicates P: 14 20.305 1.770 0.705 0.898 1.000 0.846 CB 1.334 16 residues pruned to eliminate duplicates Q: 18 13.906 2.219 0.190 0.570 0.882 0.529 CB 1.353 18 residues pruned to eliminate duplicates R: 27 12.089 2.046 0.305 0.356 0.846 0.423 CB 1.226 S: 13 20.133 1.969 0.666 0.843 0.917 0.833 N 1.439 13 residues pruned to eliminate duplicates T: 12 13.489 1.925 0.383 0.803 0.818 0.545 CB 1.434 U: 7 3.462 1.801 0.637 0.324 0.500 0.333 CB 1.163 7 residues pruned to eliminate duplicates V: 20 7.934 2.178 -0.224 0.394 0.895 0.474 CB 1.346 20 residues pruned to eliminate duplicates W: 16 9.648 2.164 0.146 0.472 0.867 0.400 CB 1.192 16 residues pruned to eliminate duplicates X: 12 7.415 1.833 -0.046 0.702 0.818 0.727 CB 1.300 12 residues pruned to eliminate duplicates Y: 9 2.463 1.379 0.302 0.369 0.625 0.250 CB 0.893 Z: 6 10.746 1.906 0.968 0.782 0.800 0.600 CB 1.250 6 residues pruned to eliminate duplicates Z: 11 8.257 2.044 0.079 0.644 0.800 0.400 CB 1.294 Z: 12 14.396 1.931 0.413 0.822 0.909 0.636 CB 1.324 12 residues pruned to eliminate duplicates Z: 9 11.865 1.921 0.425 0.779 0.875 0.500 N 1.369 Z: 9 12.678 1.998 0.539 0.836 0.875 0.875 CB 1.247 8 residues pruned to eliminate duplicates Z: 11 18.394 2.074 0.481 0.877 1.000 0.800 CB 1.375 11 residues pruned to eliminate duplicates Z: 21 12.022 1.992 0.235 0.459 0.850 0.550 CB 1.340 21 residues pruned to eliminate duplicates Z: 22 9.963 1.934 0.324 0.439 0.714 0.524 CB 1.267 22 residues pruned to eliminate duplicates Z: 12 4.579 1.692 0.085 0.416 0.818 0.455 CB 1.004 Z: 8 5.870 1.975 -0.101 0.828 0.857 0.714 CB 1.098 Z: 8 11.825 1.981 0.180 0.642 1.000 0.714 CA 1.674 8 residues pruned to eliminate duplicates Z: 9 6.021 1.928 0.180 0.413 0.875 0.500 CB 1.171 8 residues pruned to eliminate duplicates Z: 16 4.819 1.689 0.465 0.318 0.667 0.200 CB 0.922 14 residues pruned to eliminate duplicates Z: 12 7.960 1.791 0.171 0.783 0.818 0.727 CB 1.091 11 residues pruned to eliminate duplicates Z: 13 10.964 1.989 0.167 0.794 0.833 0.667 CB 1.265 13 residues pruned to eliminate duplicates Z: 16 16.288 2.192 0.261 0.595 0.933 0.533 CB 1.489 16 residues pruned to eliminate duplicates Z: 17 12.833 2.170 0.275 0.569 0.875 0.500 CB 1.240 17 residues pruned to eliminate duplicates Z: 10 6.840 2.060 -0.055 0.634 1.000 0.556 CB 1.032 10 residues pruned to eliminate duplicates Z: 8 3.680 1.947 -0.049 0.538 0.714 0.571 CB 1.013 6 residues pruned to eliminate duplicates Z: 23 9.854 2.059 0.020 0.337 0.864 0.545 CB 1.384 23 residues pruned to eliminate duplicates Z: 13 9.364 1.990 0.434 0.554 0.833 0.583 CB 1.078 12 residues pruned to eliminate duplicates Z: 6 4.405 1.784 -0.048 0.589 0.800 0.800 CB 1.331 Z: 25 11.121 2.094 0.118 0.430 0.833 0.542 CB 1.251 25 residues pruned to eliminate duplicates Z: 12 11.289 2.060 0.289 0.559 0.909 0.727 CB 1.332 13 residues pruned to eliminate duplicates Z: 17 7.473 2.021 0.131 0.386 0.812 0.625 CB 1.134 17 residues pruned to eliminate duplicates Z: 7 4.172 1.889 0.495 0.288 0.667 0.333 CB 1.147 Z: 22 12.270 1.973 0.289 0.424 0.810 0.476 CB 1.407 23 residues pruned to eliminate duplicates Z: 11 11.291 1.816 0.362 0.881 0.900 0.800 CB 1.161 9 residues pruned to eliminate duplicates 6 1.991 1.889 -0.015 0.338 0.600 0.600 CB 0.953 ? Z: 10 4.633 1.786 0.197 0.816 0.889 0.778 CB 0.618 10 residues pruned to eliminate duplicates Z: 13 16.124 1.914 0.612 0.824 1.000 0.750 CB 1.140 12 residues pruned to eliminate duplicates Z: 6 2.881 1.548 0.413 0.356 0.600 0.600 N 1.147 Z: 10 12.485 1.867 0.542 0.850 0.778 0.556 N 1.376 10 residues pruned to eliminate duplicates Z: 8 10.073 1.861 0.414 0.682 1.000 0.429 CB 1.224 8 residues pruned to eliminate duplicates Z: 17 4.293 1.646 -0.034 0.411 0.812 0.500 CB 0.912 15 residues pruned to eliminate duplicates Z: 14 11.913 2.090 0.216 0.573 0.923 0.692 CB 1.313 15 residues pruned to eliminate duplicates Z: 14 8.506 1.784 0.254 0.764 0.923 0.769 CB 0.903 14 residues pruned to eliminate duplicates Z: 17 15.621 2.183 0.157 0.587 0.938 0.500 CB 1.517 17 residues pruned to eliminate duplicates Z: 7 7.874 2.027 0.204 0.450 1.000 0.333 CB 1.386 7 residues pruned to eliminate duplicates Z: 24 13.608 1.985 0.214 0.637 0.913 0.565 CB 1.135 22 residues pruned to eliminate duplicates Z: 13 15.634 1.875 0.674 0.787 0.833 0.667 N 1.340 13 residues pruned to eliminate duplicates Z: 8 3.868 1.667 0.369 0.527 0.571 0.429 CB 1.092 Z: 6 4.011 1.729 0.148 0.837 0.800 0.600 CB 0.845 Z: 9 15.188 2.099 0.280 0.806 0.875 0.875 N 1.749 9 residues pruned to eliminate duplicates Z: 11 3.468 1.819 0.381 0.283 0.500 0.500 CB 1.116 11 residues pruned to eliminate duplicates Z: 7 4.562 1.862 0.135 0.367 0.667 0.333 O 1.524 6 1.429 1.542 0.238 0.205 0.400 0.200 O 1.187 ? Z: 11 8.973 2.071 0.122 0.444 0.900 0.600 CB 1.437 11 residues pruned to eliminate duplicates Z: 8 11.144 1.963 0.239 0.735 1.000 0.857 CB 1.402 8 residues pruned to eliminate duplicates Z: 16 9.955 1.986 0.063 0.529 0.933 0.667 CB 1.267 16 residues pruned to eliminate duplicates Z: 6 3.642 1.375 0.182 0.531 1.000 1.000 C 0.972 Z: 7 8.724 2.047 0.178 0.812 0.833 0.833 N 1.350 6 residues pruned to eliminate duplicates Z: 19 8.781 2.000 0.216 0.360 0.833 0.444 CB 1.186 18 residues pruned to eliminate duplicates Z: 12 14.783 2.019 0.369 0.632 0.909 0.636 CB 1.568 12 residues pruned to eliminate duplicates Z: 18 8.483 2.023 0.167 0.508 0.706 0.529 CB 1.224 18 residues pruned to eliminate duplicates 8 1.837 1.356 0.787 0.283 0.714 0.429 CB 0.512 ? Z: 11 10.953 1.688 0.515 0.574 1.000 0.700 CA 1.262 7 residues pruned to eliminate duplicates Z: 11 7.828 1.870 0.233 0.481 0.800 0.600 CB 1.368 11 residues pruned to eliminate duplicates Z: 9 3.983 1.773 -0.108 0.369 0.750 0.500 O 1.366 Z: 9 12.387 1.931 0.410 0.815 1.000 0.875 CB 1.224 9 residues pruned to eliminate duplicates Z: 6 5.031 1.917 -0.149 0.797 1.000 1.000 CB 1.064 6 residues pruned to eliminate duplicates 6 0.686 1.487 0.261 0.295 0.400 0.400 N 0.514 ? Z: 6 9.974 1.971 0.313 0.651 1.000 0.600 CB 1.498 6 residues pruned to eliminate duplicates Z: 19 13.986 2.051 0.304 0.497 0.944 0.500 CB 1.309 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 13 19.935 2.081 0.270 0.841 1.000 0.833 CB 1.624 13 residues pruned to eliminate duplicates Z: 11 10.111 2.013 0.272 0.677 0.900 0.600 CB 1.180 11 residues pruned to eliminate duplicates Z: 11 15.595 2.140 0.492 0.666 1.000 0.500 CB 1.325 11 residues pruned to eliminate duplicates Z: 13 16.343 2.049 0.675 0.631 0.917 0.583 CB 1.326 13 residues pruned to eliminate duplicates Z: 22 10.658 1.970 0.512 0.404 0.857 0.429 CB 1.007 22 residues pruned to eliminate duplicates Z: 10 10.140 2.106 0.557 0.630 0.667 0.667 CB 1.368 10 residues pruned to eliminate duplicates Z: 10 14.075 2.140 0.307 0.730 0.889 0.778 CB 1.534 10 residues pruned to eliminate duplicates Z: 19 13.091 1.958 0.346 0.476 0.889 0.556 CB 1.350 39 residues pruned to eliminate duplicates Z: 14 14.980 1.923 0.347 0.811 0.923 0.769 CB 1.325 14 residues pruned to eliminate duplicates Z: 14 18.280 2.024 0.606 0.718 1.000 0.846 CB 1.281 14 residues pruned to eliminate duplicates Z: 12 20.008 2.064 0.418 0.821 1.000 0.909 CB 1.561 12 residues pruned to eliminate duplicates Z: 6 3.315 1.876 0.109 0.466 0.800 0.400 CB 0.922 6 residues pruned to eliminate duplicates Z: 23 13.203 2.127 0.152 0.406 0.909 0.545 CB 1.395 23 residues pruned to eliminate duplicates Z: 19 10.136 2.166 0.066 0.353 0.889 0.444 CB 1.365 19 residues pruned to eliminate duplicates Z: 26 14.141 2.080 0.258 0.353 0.920 0.520 CB 1.378 26 residues pruned to eliminate duplicates Z: 19 11.021 2.168 0.094 0.396 0.889 0.444 CB 1.374 19 residues pruned to eliminate duplicates Z: 24 11.568 2.101 0.149 0.362 0.870 0.478 CB 1.333 24 residues pruned to eliminate duplicates Z: 22 11.655 2.133 0.197 0.389 0.857 0.524 CB 1.306 22 residues pruned to eliminate duplicates Z: 23 12.257 2.187 0.137 0.383 0.864 0.500 CB 1.378 23 residues pruned to eliminate duplicates Z: 24 12.185 2.069 0.233 0.376 0.826 0.348 CB 1.376 24 residues pruned to eliminate duplicates Z: 23 11.999 2.034 0.216 0.339 0.909 0.455 CB 1.357 23 residues pruned to eliminate duplicates Z: 22 11.365 2.023 0.173 0.367 0.905 0.429 CB 1.332 22 residues pruned to eliminate duplicates Z: 28 12.022 2.068 0.265 0.332 0.815 0.407 CB 1.305 28 residues pruned to eliminate duplicates Z: 19 8.685 2.121 0.123 0.297 0.833 0.333 CB 1.293 19 residues pruned to eliminate duplicates Z: 18 17.345 2.228 0.130 0.626 1.000 0.647 CB 1.484 19 residues pruned to eliminate duplicates Z: 11 11.423 2.012 0.114 0.800 0.900 0.800 CB 1.377 11 residues pruned to eliminate duplicates Z: 12 11.080 2.163 0.091 0.601 0.909 0.455 CB 1.414 12 residues pruned to eliminate duplicates Z: 10 10.115 2.137 0.101 0.652 0.889 0.556 CB 1.399 10 residues pruned to eliminate duplicates Z: 11 12.150 2.191 0.128 0.642 0.900 0.500 CB 1.513 11 residues pruned to eliminate duplicates Z: 18 10.504 2.082 0.274 0.420 0.882 0.529 CB 1.184 18 residues pruned to eliminate duplicates Z: 11 10.540 2.194 0.037 0.603 0.900 0.400 CB 1.476 11 residues pruned to eliminate duplicates Z: 18 15.507 2.236 0.308 0.506 0.882 0.529 CB 1.449 18 residues pruned to eliminate duplicates Z: 14 10.845 2.071 0.137 0.484 1.000 0.538 CB 1.299 14 residues pruned to eliminate duplicates Z: 19 15.256 2.197 0.353 0.499 0.833 0.444 CB 1.453 19 residues pruned to eliminate duplicates Z: 20 13.009 2.173 0.181 0.491 0.895 0.526 CB 1.312 19 residues pruned to eliminate duplicates Z: 7 10.625 2.202 0.388 0.668 1.000 0.667 CB 1.215 7 residues pruned to eliminate duplicates Z: 8 14.149 2.289 0.315 0.561 1.000 0.571 N 1.675 8 residues pruned to eliminate duplicates Z: 17 11.136 2.162 0.140 0.434 0.812 0.438 CB 1.488 24 residues pruned to eliminate duplicates Z: 19 13.052 2.220 0.133 0.494 0.833 0.556 CB 1.476 19 residues pruned to eliminate duplicates Z: 7 2.082 1.721 0.533 0.271 0.667 0.333 CB 0.627 6 residues pruned to eliminate duplicates Z: 6 16.030 2.391 0.511 0.807 1.000 0.600 CB 1.518 7 residues pruned to eliminate duplicates Z: 10 12.007 2.015 0.305 0.812 0.778 0.778 CB 1.492 10 residues pruned to eliminate duplicates Z: 12 7.494 1.851 0.351 0.452 0.636 0.364 CB 1.492 11 residues pruned to eliminate duplicates Z: 11 10.863 1.971 0.183 0.800 0.900 0.700 CB 1.259 11 residues pruned to eliminate duplicates Z: 22 11.070 1.977 0.350 0.410 0.810 0.333 CB 1.230 22 residues pruned to eliminate duplicates Z: 25 12.385 2.049 0.203 0.555 0.833 0.375 CB 1.166 25 residues pruned to eliminate duplicates Z: 14 12.990 1.808 0.520 0.756 0.846 0.538 N 1.233 14 residues pruned to eliminate duplicates Z: 6 10.383 2.072 0.324 0.804 1.000 1.000 N 1.297 6 residues pruned to eliminate duplicates Z: 46 17.621 2.004 0.304 0.513 0.844 0.378 CB 1.176 44 residues pruned to eliminate duplicates Z: 10 10.238 1.921 0.719 0.751 0.778 0.444 CB 1.063 10 residues pruned to eliminate duplicates Z: 17 15.808 2.101 0.427 0.572 0.938 0.375 CB 1.312 17 residues pruned to eliminate duplicates Z: 15 12.501 2.054 0.494 0.610 0.786 0.500 CB 1.249 15 residues pruned to eliminate duplicates Z: 30 17.845 2.008 0.295 0.540 0.931 0.586 CB 1.315 30 residues pruned to eliminate duplicates Z: 19 12.790 2.015 0.452 0.599 0.833 0.389 CB 1.125 19 residues pruned to eliminate duplicates Z: 47 17.454 1.945 0.279 0.472 0.891 0.413 CB 1.193 47 residues pruned to eliminate duplicates Z: 6 5.341 1.738 0.992 0.354 0.600 0.200 CA 1.346 6 residues pruned to eliminate duplicates Z: 37 15.783 2.049 0.317 0.487 0.778 0.500 CB 1.269 37 residues pruned to eliminate duplicates Z: 19 12.418 2.016 0.245 0.434 0.889 0.500 CB 1.405 19 residues pruned to eliminate duplicates Z: 39 20.649 2.030 0.443 0.542 0.816 0.474 CB 1.346 45 residues pruned to eliminate duplicates Z: 6 5.437 1.687 0.428 0.376 0.800 0.600 CA 1.441 6 residues pruned to eliminate duplicates Z: 25 12.049 1.962 0.291 0.430 0.875 0.458 CB 1.193 25 residues pruned to eliminate duplicates Z: 11 12.313 2.083 0.323 0.583 0.900 0.500 CB 1.450 11 residues pruned to eliminate duplicates Z: 17 8.076 1.963 0.163 0.469 0.875 0.500 CB 1.043 17 residues pruned to eliminate duplicates Z: 24 12.382 2.024 0.295 0.453 0.739 0.522 CB 1.399 24 residues pruned to eliminate duplicates Z: 18 13.833 2.073 0.364 0.458 0.882 0.529 CB 1.404 18 residues pruned to eliminate duplicates Z: 24 10.069 1.983 0.330 0.364 0.696 0.478 CB 1.324 24 residues pruned to eliminate duplicates Z: 20 13.929 2.036 0.323 0.517 0.789 0.421 CB 1.478 20 residues pruned to eliminate duplicates Z: 22 12.420 2.005 0.264 0.502 0.810 0.571 CB 1.318 22 residues pruned to eliminate duplicates Z: 42 17.224 2.014 0.324 0.491 0.756 0.390 CB 1.345 42 residues pruned to eliminate duplicates Z: 10 6.162 1.880 0.165 0.538 0.778 0.556 CB 1.161 10 residues pruned to eliminate duplicates Z: 7 7.267 1.877 0.580 0.612 0.667 0.333 N 1.349 7 residues pruned to eliminate duplicates Z: 19 11.588 2.020 0.385 0.466 0.722 0.500 CB 1.399 19 residues pruned to eliminate duplicates Z: 14 8.208 1.833 0.315 0.497 0.769 0.538 CB 1.231 14 residues pruned to eliminate duplicates Z: 24 12.606 1.964 0.305 0.428 0.826 0.522 CB 1.338 24 residues pruned to eliminate duplicates Z: 7 3.475 1.816 -0.005 0.480 0.833 0.333 CB 0.961 7 residues pruned to eliminate duplicates Z: 13 8.919 1.882 0.314 0.643 0.833 0.583 CB 1.093 13 residues pruned to eliminate duplicates Z: 22 12.848 2.034 0.288 0.410 0.810 0.476 CB 1.452 22 residues pruned to eliminate duplicates Z: 24 13.531 1.997 0.289 0.457 0.826 0.522 CB 1.386 24 residues pruned to eliminate duplicates Z: 15 16.425 2.242 0.194 0.554 1.000 0.571 CB 1.556 15 residues pruned to eliminate duplicates Z: 7 5.430 1.975 -0.071 0.319 1.000 0.167 O 1.476 7 residues pruned to eliminate duplicates Z: 19 11.276 2.137 0.140 0.503 0.889 0.444 CB 1.224 19 residues pruned to eliminate duplicates Z: 18 12.055 2.106 0.039 0.548 0.882 0.647 CB 1.446 18 residues pruned to eliminate duplicates Z: 14 13.388 2.207 0.087 0.564 0.923 0.462 CB 1.576 14 residues pruned to eliminate duplicates Z: 16 18.569 2.261 0.204 0.650 1.000 0.667 CB 1.532 17 residues pruned to eliminate duplicates 6 1.926 2.030 -0.070 0.212 0.800 0.200 CB 0.801 ? 110 residues left after pruning, divided into chains as follows: A: 6 B: 25 C: 19 D: 45 E: 15 CC for partial structure against native data = 13.62 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.683, Connect. = 0.770 for dens.mod. cycle 1 = 0.300, Contrast = 0.775, Connect. = 0.789 for dens.mod. cycle 2 = 0.300, Contrast = 0.856, Connect. = 0.805 for dens.mod. cycle 3 = 0.300, Contrast = 0.858, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.858, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.852, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.847, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.842, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.838, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.833, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 917 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 212 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 6.959 2.174 -0.074 0.871 1.000 1.000 CB 1.127 B: 24 10.642 2.057 0.126 0.417 0.870 0.435 CB 1.201 C: 18 14.664 2.315 0.079 0.574 0.882 0.647 CB 1.501 D: 18 12.371 2.218 0.149 0.537 0.824 0.529 CB 1.378 18 residues pruned to eliminate duplicates E: 18 12.406 2.120 0.213 0.488 0.882 0.529 CB 1.343 18 residues pruned to eliminate duplicates F: 14 8.339 2.006 0.209 0.429 0.769 0.538 CB 1.334 G: 11 9.792 1.851 0.480 0.633 0.800 0.700 CB 1.247 14 residues pruned to eliminate duplicates H: 19 10.161 2.053 0.206 0.399 0.778 0.444 CB 1.383 13 residues pruned to eliminate duplicates I: 6 7.864 2.189 0.446 0.695 0.800 0.600 CB 1.162 5 residues pruned to eliminate duplicates J: 6 10.279 2.079 0.140 0.738 1.000 0.600 CB 1.566 K: 19 11.635 2.038 0.275 0.524 0.778 0.444 CB 1.324 18 residues pruned to eliminate duplicates L: 16 13.922 2.276 0.021 0.539 0.933 0.467 CB 1.596 17 residues pruned to eliminate duplicates M: 9 10.508 2.123 0.254 0.651 1.000 0.750 CB 1.212 N: 8 8.152 1.716 0.363 0.455 1.000 0.714 CB 1.379 O: 12 16.825 2.061 0.224 0.900 1.000 0.909 CB 1.437 P: 13 11.736 1.975 0.283 0.845 0.917 0.833 CB 1.085 13 residues pruned to eliminate duplicates Q: 13 9.751 1.933 0.249 0.828 0.917 0.583 CB 0.958 R: 7 4.384 1.681 0.123 0.349 0.833 0.500 CB 1.340 S: 12 13.100 1.944 0.184 0.869 1.000 0.909 CB 1.253 13 residues pruned to eliminate duplicates T: 20 15.628 2.212 0.289 0.466 0.947 0.421 CB 1.374 17 residues pruned to eliminate duplicates U: 13 14.091 1.925 0.325 0.848 0.917 0.833 CB 1.290 12 residues pruned to eliminate duplicates V: 7 4.382 1.522 0.165 0.358 1.000 0.500 CB 1.175 W: 8 10.435 1.953 0.240 0.777 1.000 0.857 CB 1.275 8 residues pruned to eliminate duplicates X: 16 11.086 1.785 0.313 0.797 0.800 0.600 CB 1.177 16 residues pruned to eliminate duplicates Y: 13 18.189 2.031 0.514 0.814 1.000 0.750 CB 1.300 13 residues pruned to eliminate duplicates Z: 21 13.663 2.157 0.233 0.518 0.900 0.500 CB 1.255 21 residues pruned to eliminate duplicates Z: 9 9.658 1.975 0.278 0.894 0.875 0.875 CB 1.109 Z: 12 5.848 1.960 0.011 0.478 0.909 0.545 CB 1.001 Z: 7 6.352 1.830 -0.174 0.818 1.000 0.667 CB 1.302 Z: 10 9.987 1.796 0.507 0.774 0.778 0.667 N 1.241 Z: 16 14.577 2.202 0.373 0.531 0.867 0.333 CB 1.393 16 residues pruned to eliminate duplicates Z: 14 15.782 2.257 0.236 0.558 0.923 0.615 CB 1.605 14 residues pruned to eliminate duplicates Z: 13 5.648 1.911 0.118 0.425 0.667 0.667 CB 1.237 13 residues pruned to eliminate duplicates Z: 17 16.124 2.171 0.359 0.550 0.812 0.562 CB 1.602 17 residues pruned to eliminate duplicates Z: 6 4.483 1.919 -0.237 0.805 1.000 0.800 CB 1.049 6 residues pruned to eliminate duplicates Z: 6 4.461 1.777 0.558 0.697 1.000 0.800 CB 0.602 Z: 12 7.946 1.850 0.256 0.491 0.818 0.545 CB 1.271 Z: 16 16.478 2.292 0.241 0.521 1.000 0.533 CB 1.465 16 residues pruned to eliminate duplicates Z: 7 3.688 1.858 0.218 0.603 1.000 0.667 CB 0.604 5 residues pruned to eliminate duplicates Z: 8 8.104 2.030 0.046 0.902 1.000 1.000 CB 1.029 8 residues pruned to eliminate duplicates Z: 9 9.947 2.002 0.168 0.853 1.000 0.750 CB 1.111 8 residues pruned to eliminate duplicates Z: 9 6.706 2.062 0.309 0.469 0.625 0.500 CB 1.450 9 residues pruned to eliminate duplicates Z: 29 13.381 2.058 0.219 0.409 0.893 0.429 CB 1.241 29 residues pruned to eliminate duplicates Z: 10 9.276 2.000 0.034 0.796 1.000 0.444 CB 1.154 10 residues pruned to eliminate duplicates Z: 8 5.574 1.786 0.140 0.459 0.714 0.429 N 1.510 8 residues pruned to eliminate duplicates Z: 18 10.568 2.137 0.058 0.464 0.882 0.588 CB 1.333 18 residues pruned to eliminate duplicates Z: 9 9.149 1.863 0.503 0.757 1.000 0.750 CB 0.919 9 residues pruned to eliminate duplicates Z: 11 14.794 2.189 0.406 0.609 0.900 0.700 CB 1.523 11 residues pruned to eliminate duplicates Z: 10 10.169 1.847 0.128 0.900 0.889 0.889 CB 1.307 10 residues pruned to eliminate duplicates Z: 28 11.386 1.996 0.297 0.474 0.704 0.444 CB 1.235 22 residues pruned to eliminate duplicates Z: 11 7.801 2.040 0.138 0.484 0.800 0.400 CB 1.350 11 residues pruned to eliminate duplicates Z: 17 12.287 2.212 0.170 0.511 0.875 0.438 CB 1.341 17 residues pruned to eliminate duplicates Z: 12 12.550 1.955 0.345 0.799 1.000 0.636 CB 1.108 12 residues pruned to eliminate duplicates Z: 6 5.558 1.575 0.674 0.423 1.000 0.400 CB 1.021 Z: 15 11.423 2.083 0.294 0.444 0.929 0.571 CB 1.292 15 residues pruned to eliminate duplicates Z: 7 14.180 2.057 0.343 0.745 1.000 0.833 CB 1.682 7 residues pruned to eliminate duplicates Z: 12 10.947 2.037 0.129 0.776 0.909 0.545 CB 1.238 13 residues pruned to eliminate duplicates Z: 45 17.561 2.025 0.359 0.513 0.841 0.432 CB 1.129 47 residues pruned to eliminate duplicates Z: 11 3.752 1.954 0.099 0.817 0.900 0.500 CB 0.466 11 residues pruned to eliminate duplicates Z: 11 15.365 1.903 0.760 0.822 0.900 0.500 N 1.220 10 residues pruned to eliminate duplicates Z: 15 3.961 1.457 0.258 0.370 0.857 0.500 CB 0.775 Z: 13 6.630 1.897 0.415 0.403 0.667 0.417 CB 1.184 12 residues pruned to eliminate duplicates Z: 6 3.305 1.270 0.484 0.348 1.000 0.600 O 0.924 Z: 14 9.657 2.112 0.203 0.443 0.846 0.538 CB 1.321 Z: 7 3.102 1.935 0.381 0.371 0.667 0.333 CB 0.817 Z: 15 16.359 1.787 0.386 0.805 0.929 0.714 CA 1.458 14 residues pruned to eliminate duplicates Z: 18 10.663 1.758 0.280 0.672 0.765 0.588 CB 1.283 18 residues pruned to eliminate duplicates Z: 9 10.940 1.782 0.602 0.803 0.875 0.375 CB 1.188 9 residues pruned to eliminate duplicates Z: 7 3.170 1.556 0.374 0.276 0.833 0.333 O 0.937 Z: 9 5.273 1.994 0.177 0.270 0.750 0.500 CB 1.376 16 residues pruned to eliminate duplicates Z: 9 2.512 1.430 0.420 0.450 0.500 0.125 CB 0.920 Z: 11 4.981 1.752 0.152 0.515 0.700 0.500 CB 1.098 Z: 9 2.054 1.558 0.543 0.440 0.625 0.625 CB 0.514 Z: 8 3.378 1.822 0.352 0.401 0.857 0.429 CB 0.671 8 residues pruned to eliminate duplicates Z: 7 2.583 1.750 0.031 0.406 0.833 0.333 CB 0.774 7 residues pruned to eliminate duplicates Z: 9 6.641 1.725 0.680 0.448 0.750 0.625 CB 1.140 9 residues pruned to eliminate duplicates Z: 11 4.717 1.917 -0.006 0.860 0.900 0.600 CB 0.640 8 residues pruned to eliminate duplicates Z: 6 3.427 1.894 -0.025 0.552 0.800 0.600 CB 0.986 6 residues pruned to eliminate duplicates Z: 6 5.056 1.589 0.630 0.439 0.800 0.400 N 1.163 Z: 10 3.446 1.520 0.312 0.233 0.667 0.333 CB 1.178 10 residues pruned to eliminate duplicates Z: 9 4.007 1.686 0.444 0.388 0.625 0.500 N 1.049 Using tripeptides from previous cycle as seeds Z: 18 14.087 1.939 0.342 0.669 0.882 0.529 CB 1.272 17 residues pruned to eliminate duplicates Z: 14 10.392 2.000 0.200 0.789 0.923 0.692 CB 1.009 14 residues pruned to eliminate duplicates Z: 9 11.950 2.230 0.379 0.657 1.000 0.625 CB 1.188 9 residues pruned to eliminate duplicates Z: 9 17.054 2.297 0.462 0.848 1.000 0.875 CB 1.332 9 residues pruned to eliminate duplicates Z: 8 8.141 2.095 0.542 0.592 0.714 0.714 CB 1.222 8 residues pruned to eliminate duplicates Z: 12 9.171 2.143 0.235 0.466 0.727 0.364 CB 1.487 12 residues pruned to eliminate duplicates Z: 21 13.222 2.022 0.247 0.519 0.850 0.550 CB 1.353 21 residues pruned to eliminate duplicates Z: 14 12.984 2.053 0.492 0.582 0.923 0.538 CB 1.177 14 residues pruned to eliminate duplicates Z: 17 12.528 2.057 0.582 0.447 0.875 0.562 CB 1.160 17 residues pruned to eliminate duplicates Z: 18 15.008 2.044 0.376 0.621 0.882 0.471 CB 1.308 18 residues pruned to eliminate duplicates Z: 25 17.677 2.078 0.421 0.504 0.917 0.458 CB 1.327 26 residues pruned to eliminate duplicates Z: 13 19.175 2.081 0.541 0.818 0.917 0.750 CB 1.429 13 residues pruned to eliminate duplicates Z: 13 22.221 2.002 0.736 0.780 0.917 0.750 CB 1.573 13 residues pruned to eliminate duplicates Z: 9 12.072 2.143 0.001 0.836 1.000 0.750 CB 1.490 9 residues pruned to eliminate duplicates Z: 10 8.572 2.281 -0.045 0.697 0.889 0.444 CB 1.234 10 residues pruned to eliminate duplicates Z: 12 10.667 2.136 0.004 0.685 1.000 0.545 CB 1.266 12 residues pruned to eliminate duplicates Z: 10 11.453 2.268 0.141 0.719 0.889 0.667 CB 1.361 10 residues pruned to eliminate duplicates Z: 13 9.808 2.168 0.075 0.598 0.917 0.500 CB 1.208 13 residues pruned to eliminate duplicates Z: 10 8.856 2.230 0.144 0.652 0.778 0.444 CB 1.292 10 residues pruned to eliminate duplicates Z: 10 8.667 2.246 -0.081 0.716 0.889 0.444 CB 1.295 10 residues pruned to eliminate duplicates Z: 13 8.544 2.215 0.020 0.547 0.833 0.333 CB 1.252 13 residues pruned to eliminate duplicates Z: 12 8.831 2.240 0.048 0.595 0.818 0.455 CB 1.266 12 residues pruned to eliminate duplicates Z: 19 12.461 2.216 0.070 0.549 1.000 0.667 CB 1.181 19 residues pruned to eliminate duplicates Z: 7 9.289 2.370 0.095 0.551 1.000 1.000 CB 1.391 7 residues pruned to eliminate duplicates Z: 18 11.029 2.228 0.029 0.536 0.941 0.647 CB 1.196 18 residues pruned to eliminate duplicates Z: 18 12.168 2.262 0.116 0.532 0.941 0.529 CB 1.203 18 residues pruned to eliminate duplicates Z: 7 15.863 2.164 0.593 0.805 1.000 0.833 CB 1.440 6 residues pruned to eliminate duplicates Z: 6 12.524 2.338 0.401 0.848 1.000 0.800 CB 1.268 6 residues pruned to eliminate duplicates Z: 10 10.556 1.924 0.415 0.672 0.778 0.444 CB 1.418 19 residues pruned to eliminate duplicates Z: 7 15.166 2.093 0.504 0.816 1.000 0.833 N 1.495 7 residues pruned to eliminate duplicates Z: 9 14.484 2.000 0.468 0.819 1.000 0.625 N 1.322 9 residues pruned to eliminate duplicates Z: 9 13.823 1.917 0.482 0.734 1.000 0.625 CB 1.394 9 residues pruned to eliminate duplicates Z: 38 18.600 2.107 0.389 0.522 0.811 0.486 CB 1.261 38 residues pruned to eliminate duplicates Z: 19 15.887 2.081 0.533 0.631 0.833 0.500 CB 1.246 19 residues pruned to eliminate duplicates Z: 8 10.166 2.023 0.629 0.750 0.714 0.429 N 1.306 8 residues pruned to eliminate duplicates Z: 30 19.673 2.096 0.432 0.520 0.862 0.448 CB 1.385 30 residues pruned to eliminate duplicates Z: 30 18.698 2.126 0.436 0.525 0.793 0.483 CB 1.400 30 residues pruned to eliminate duplicates Z: 41 16.960 2.059 0.294 0.470 0.800 0.400 CB 1.296 41 residues pruned to eliminate duplicates Z: 19 15.761 2.092 0.498 0.587 0.833 0.389 CB 1.309 19 residues pruned to eliminate duplicates Z: 38 16.306 2.066 0.277 0.495 0.838 0.459 CB 1.219 37 residues pruned to eliminate duplicates Z: 7 3.711 1.671 0.092 0.299 1.000 0.167 CB 1.040 7 residues pruned to eliminate duplicates Z: 22 12.800 2.162 0.236 0.452 0.857 0.476 CB 1.282 22 residues pruned to eliminate duplicates Z: 15 8.041 1.936 0.177 0.487 0.786 0.357 CB 1.217 15 residues pruned to eliminate duplicates Z: 36 15.513 2.112 0.231 0.477 0.800 0.429 CB 1.291 36 residues pruned to eliminate duplicates Z: 31 16.938 2.055 0.434 0.578 0.833 0.533 CB 1.167 31 residues pruned to eliminate duplicates Z: 44 20.745 2.078 0.357 0.522 0.837 0.372 CB 1.310 47 residues pruned to eliminate duplicates Z: 6 2.950 1.347 0.364 0.296 1.000 0.200 CB 0.902 6 residues pruned to eliminate duplicates Z: 34 14.586 2.024 0.322 0.455 0.818 0.485 CB 1.214 34 residues pruned to eliminate duplicates Z: 11 11.333 2.216 0.277 0.517 0.800 0.600 CB 1.557 11 residues pruned to eliminate duplicates Z: 24 13.607 2.122 0.186 0.507 0.783 0.478 CB 1.431 24 residues pruned to eliminate duplicates Z: 11 10.119 2.160 0.177 0.497 0.800 0.500 CB 1.579 11 residues pruned to eliminate duplicates Z: 22 12.074 2.079 0.177 0.515 0.810 0.571 CB 1.311 22 residues pruned to eliminate duplicates Z: 13 11.884 2.086 0.344 0.462 0.833 0.417 CB 1.526 13 residues pruned to eliminate duplicates Z: 24 11.585 2.022 0.302 0.412 0.783 0.478 CB 1.286 24 residues pruned to eliminate duplicates Z: 25 12.566 2.075 0.266 0.457 0.750 0.417 CB 1.360 25 residues pruned to eliminate duplicates Z: 7 8.262 1.889 0.112 0.524 1.000 0.667 CB 1.567 7 residues pruned to eliminate duplicates Z: 17 12.580 2.222 0.193 0.530 0.875 0.438 CB 1.316 17 residues pruned to eliminate duplicates Z: 18 14.992 2.176 0.189 0.516 0.941 0.294 CB 1.469 35 residues pruned to eliminate duplicates Z: 6 4.758 1.638 0.622 0.334 0.800 0.600 N 1.200 6 residues pruned to eliminate duplicates Z: 16 17.483 2.282 0.274 0.583 0.933 0.533 CB 1.536 18 residues pruned to eliminate duplicates Z: 6 2.605 1.981 0.175 0.271 1.000 0.200 CB 0.649 6 residues pruned to eliminate duplicates Z: 17 15.831 2.317 0.206 0.562 0.875 0.625 CB 1.524 17 residues pruned to eliminate duplicates 109 residues left after pruning, divided into chains as follows: A: 6 B: 25 C: 19 D: 44 E: 15 CC for partial structure against native data = 12.37 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.751, Connect. = 0.770 for dens.mod. cycle 1 = 0.300, Contrast = 0.855, Connect. = 0.786 for dens.mod. cycle 2 = 0.300, Contrast = 0.919, Connect. = 0.801 for dens.mod. cycle 3 = 0.300, Contrast = 0.909, Connect. = 0.802 for dens.mod. cycle 4 = 0.300, Contrast = 0.898, Connect. = 0.804 for dens.mod. cycle 5 = 0.300, Contrast = 0.887, Connect. = 0.806 for dens.mod. cycle 6 = 0.300, Contrast = 0.877, Connect. = 0.807 for dens.mod. cycle 7 = 0.300, Contrast = 0.869, Connect. = 0.808 for dens.mod. cycle 8 = 0.300, Contrast = 0.860, Connect. = 0.809 for dens.mod. cycle 9 = 0.300, Contrast = 0.855, Connect. = 0.810 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 949 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 216 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 9.683 2.201 0.039 0.477 0.714 0.357 CB 1.621 B: 14 15.424 2.158 0.266 0.609 0.846 0.615 CB 1.668 15 residues pruned to eliminate duplicates C: 11 9.941 2.272 -0.075 0.629 0.900 0.600 CB 1.472 11 residues pruned to eliminate duplicates D: 9 9.930 1.959 0.685 0.887 0.875 0.625 CB 0.876 E: 10 8.094 2.044 0.591 0.712 0.667 0.667 CB 1.027 10 residues pruned to eliminate duplicates F: 16 9.051 1.878 0.458 0.531 0.800 0.333 CB 1.034 G: 6 2.586 2.033 0.617 0.272 0.800 0.400 CB 0.570 H: 13 13.472 1.828 0.699 0.800 0.833 0.667 CB 1.156 I: 17 15.613 2.123 0.243 0.571 0.938 0.562 CB 1.473 14 residues pruned to eliminate duplicates J: 8 4.784 1.541 0.351 0.334 0.857 0.429 CB 1.215 K: 12 8.982 1.743 0.849 0.756 0.909 0.818 CB 0.736 17 residues pruned to eliminate duplicates L: 14 13.976 1.880 0.432 0.788 0.923 0.692 CB 1.211 14 residues pruned to eliminate duplicates M: 9 3.663 1.844 0.253 0.287 0.750 0.500 CB 0.950 N: 11 8.920 2.055 0.344 0.619 0.600 0.400 CB 1.521 9 residues pruned to eliminate duplicates O: 8 11.014 2.354 0.022 0.591 1.000 0.571 CB 1.585 10 residues pruned to eliminate duplicates P: 6 2.392 1.774 -0.183 0.438 0.600 0.600 CB 1.311 Q: 13 5.131 2.041 -0.033 0.417 0.917 0.583 CB 0.893 R: 6 6.986 2.021 0.709 0.867 1.000 0.800 CB 0.662 S: 9 12.028 2.026 0.340 0.824 1.000 0.875 CB 1.183 9 residues pruned to eliminate duplicates T: 16 12.351 2.053 0.094 0.563 0.867 0.667 CB 1.542 16 residues pruned to eliminate duplicates U: 6 3.822 1.705 -0.244 0.696 0.800 0.800 CB 1.386 V: 9 3.120 1.811 0.029 0.290 0.750 0.500 CB 1.000 9 residues pruned to eliminate duplicates W: 6 4.921 1.804 0.142 0.569 0.800 0.600 CB 1.249 6 residues pruned to eliminate duplicates X: 8 8.837 1.995 0.234 0.792 0.857 0.857 CB 1.225 8 residues pruned to eliminate duplicates Y: 6 7.337 1.623 0.299 0.746 1.000 0.800 CB 1.249 3 residues pruned to eliminate duplicates Z: 9 10.501 1.832 0.510 0.861 0.875 0.875 CB 1.127 9 residues pruned to eliminate duplicates Z: 6 12.290 2.266 0.416 0.847 1.000 0.800 CB 1.271 Z: 6 2.772 1.852 0.002 0.471 0.600 0.600 CB 1.147 6 residues pruned to eliminate duplicates Z: 9 7.869 1.808 0.473 0.817 1.000 0.875 N 0.793 9 residues pruned to eliminate duplicates 6 1.368 1.379 0.641 0.285 0.600 0.400 N 0.574 ? Z: 10 4.013 2.024 -0.316 0.458 1.000 0.556 CB 1.009 Z: 10 7.118 1.731 0.371 0.428 0.889 0.333 O 1.212 Z: 7 6.815 2.015 0.609 0.395 0.667 0.333 CB 1.438 6 residues pruned to eliminate duplicates Z: 8 3.041 1.710 0.044 0.441 0.714 0.286 CB 0.958 Z: 6 2.304 1.470 0.046 0.363 0.800 0.400 CB 0.970 Z: 9 8.630 1.805 0.403 0.917 1.000 1.000 CB 0.850 9 residues pruned to eliminate duplicates Z: 8 17.087 2.086 0.699 0.721 1.000 0.714 CB 1.493 8 residues pruned to eliminate duplicates Z: 15 15.338 2.182 0.345 0.574 0.857 0.643 CB 1.518 15 residues pruned to eliminate duplicates Z: 6 3.131 1.742 0.001 0.451 1.000 0.200 CB 0.844 Z: 7 2.596 1.832 0.037 0.293 0.667 0.167 CB 1.056 7 residues pruned to eliminate duplicates Z: 6 14.181 1.966 0.954 0.716 1.000 0.400 CB 1.358 Z: 15 14.708 2.232 0.125 0.608 1.000 0.643 CB 1.412 15 residues pruned to eliminate duplicates Z: 6 12.538 2.185 0.367 0.845 1.000 1.000 CB 1.395 6 residues pruned to eliminate duplicates Z: 16 14.195 2.152 0.160 0.514 0.933 0.667 CB 1.551 16 residues pruned to eliminate duplicates Z: 12 6.052 1.883 0.406 0.458 0.727 0.545 CB 0.989 12 residues pruned to eliminate duplicates Z: 16 13.787 2.193 0.082 0.557 0.933 0.600 CB 1.520 16 residues pruned to eliminate duplicates Z: 17 12.402 2.100 0.117 0.522 0.812 0.625 CB 1.591 17 residues pruned to eliminate duplicates Z: 12 8.849 1.872 0.300 0.731 0.909 0.364 CB 0.979 18 residues pruned to eliminate duplicates Z: 13 9.195 1.832 0.457 0.566 0.833 0.500 CB 1.119 Z: 8 3.742 1.452 0.475 0.330 0.857 0.571 N 0.929 7 residues pruned to eliminate duplicates Z: 8 4.750 1.502 0.217 0.621 1.000 0.571 CB 0.876 Z: 16 10.374 2.038 0.316 0.461 0.867 0.467 CB 1.198 10 residues pruned to eliminate duplicates Z: 15 11.590 1.984 0.332 0.514 0.929 0.571 CB 1.246 15 residues pruned to eliminate duplicates Z: 8 2.977 1.703 0.246 0.602 0.857 0.571 CB 0.561 Z: 15 4.136 1.866 0.344 0.460 0.429 0.214 CB 1.071 Z: 16 10.276 2.091 0.223 0.515 1.000 0.400 CB 1.023 27 residues pruned to eliminate duplicates Z: 10 3.403 1.857 -0.134 0.390 0.778 0.444 CB 1.019 9 residues pruned to eliminate duplicates Z: 13 4.688 1.766 0.410 0.185 0.667 0.500 N 1.190 4 residues pruned to eliminate duplicates 6 1.889 1.144 0.012 0.731 1.000 0.600 N 0.593 ? Z: 7 3.478 1.735 0.375 0.231 0.667 0.167 CB 1.221 Z: 8 13.231 2.003 0.408 0.676 1.000 1.000 CB 1.508 8 residues pruned to eliminate duplicates Z: 11 7.798 2.004 -0.027 0.532 0.900 0.500 CB 1.363 11 residues pruned to eliminate duplicates Z: 7 5.080 1.929 -0.021 0.616 0.833 0.667 N 1.181 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 14 5.235 1.853 0.439 0.487 0.846 0.462 CB 0.652 23 residues pruned to eliminate duplicates Z: 13 14.646 2.007 0.298 0.807 1.000 0.917 CB 1.241 14 residues pruned to eliminate duplicates Z: 15 10.387 1.837 0.437 0.821 0.857 0.714 CB 0.929 15 residues pruned to eliminate duplicates Z: 14 12.366 2.132 0.446 0.488 1.000 0.462 CB 1.126 14 residues pruned to eliminate duplicates Z: 12 14.370 2.237 0.492 0.577 1.000 0.545 CB 1.205 12 residues pruned to eliminate duplicates Z: 12 14.480 2.218 0.434 0.577 1.000 0.727 CB 1.274 12 residues pruned to eliminate duplicates Z: 12 11.657 2.216 0.317 0.548 0.909 0.545 CB 1.265 12 residues pruned to eliminate duplicates Z: 14 12.101 2.164 0.312 0.514 1.000 0.538 CB 1.166 14 residues pruned to eliminate duplicates Z: 21 14.248 1.916 0.700 0.477 0.800 0.450 CB 1.251 19 residues pruned to eliminate duplicates Z: 12 17.016 1.934 0.420 0.834 1.000 0.636 N 1.401 12 residues pruned to eliminate duplicates Z: 18 13.590 1.964 0.325 0.521 0.882 0.588 CB 1.406 18 residues pruned to eliminate duplicates Z: 16 15.179 2.018 0.435 0.622 0.867 0.533 CB 1.393 16 residues pruned to eliminate duplicates Z: 17 18.363 2.029 0.727 0.516 0.938 0.438 CB 1.376 18 residues pruned to eliminate duplicates Z: 12 8.695 1.953 0.300 0.670 0.818 0.636 CB 1.079 12 residues pruned to eliminate duplicates Z: 13 9.090 2.102 0.134 0.586 0.833 0.417 CB 1.217 21 residues pruned to eliminate duplicates Z: 7 4.739 1.884 -0.080 0.480 1.000 0.500 CB 1.138 7 residues pruned to eliminate duplicates Z: 12 8.675 2.206 0.057 0.650 0.909 0.545 CB 1.073 12 residues pruned to eliminate duplicates Z: 13 6.877 2.128 0.119 0.435 0.667 0.417 CB 1.338 13 residues pruned to eliminate duplicates Z: 16 8.874 2.083 0.322 0.449 0.733 0.267 CB 1.196 16 residues pruned to eliminate duplicates Z: 15 8.107 2.063 0.321 0.480 0.714 0.357 CB 1.136 15 residues pruned to eliminate duplicates Z: 14 11.877 2.102 0.546 0.592 0.769 0.538 CB 1.207 17 residues pruned to eliminate duplicates Z: 8 8.731 2.296 -0.042 0.713 0.857 0.571 CB 1.444 8 residues pruned to eliminate duplicates Z: 17 11.484 2.146 0.263 0.520 0.938 0.562 CB 1.108 9 residues pruned to eliminate duplicates Z: 7 8.192 2.082 0.224 0.556 1.000 1.000 CB 1.243 7 residues pruned to eliminate duplicates Z: 6 3.087 1.905 0.146 0.300 0.800 0.600 CB 0.989 6 residues pruned to eliminate duplicates Z: 19 11.354 2.085 0.296 0.452 0.944 0.500 CB 1.102 19 residues pruned to eliminate duplicates Z: 6 3.755 1.850 -0.196 0.671 1.000 0.800 CB 0.965 6 residues pruned to eliminate duplicates Z: 8 14.283 1.970 0.757 0.791 1.000 0.714 N 1.208 9 residues pruned to eliminate duplicates Z: 8 18.002 1.963 0.820 0.841 1.000 0.857 N 1.420 10 residues pruned to eliminate duplicates Z: 10 18.213 1.925 1.071 0.803 1.000 0.667 N 1.169 9 residues pruned to eliminate duplicates Z: 9 14.567 1.961 0.848 0.804 0.875 0.500 CB 1.246 9 residues pruned to eliminate duplicates Z: 17 14.908 2.009 0.382 0.687 1.000 0.562 CB 1.131 26 residues pruned to eliminate duplicates Z: 8 11.633 1.902 0.717 0.701 1.000 0.571 N 1.121 8 residues pruned to eliminate duplicates Z: 15 12.219 1.987 0.508 0.672 0.857 0.571 CB 1.084 15 residues pruned to eliminate duplicates Z: 15 12.863 1.985 0.481 0.700 0.857 0.714 CB 1.136 15 residues pruned to eliminate duplicates Z: 16 13.893 2.035 0.401 0.592 0.867 0.467 CB 1.330 16 residues pruned to eliminate duplicates Z: 9 5.124 2.061 0.152 0.313 0.875 0.500 CB 1.072 9 residues pruned to eliminate duplicates Z: 7 4.992 2.084 -0.166 0.650 1.000 0.667 CB 1.019 7 residues pruned to eliminate duplicates Z: 12 4.772 1.834 0.317 0.551 0.818 0.455 CB 0.693 12 residues pruned to eliminate duplicates Z: 12 8.268 1.963 0.332 0.557 0.818 0.545 CB 1.103 12 residues pruned to eliminate duplicates Z: 11 4.066 1.814 0.063 0.570 0.800 0.500 CB 0.779 11 residues pruned to eliminate duplicates Z: 8 5.794 1.993 -0.017 0.594 1.000 0.571 CB 1.021 8 residues pruned to eliminate duplicates Z: 10 5.091 1.698 0.255 0.425 0.889 0.333 CB 0.967 7 residues pruned to eliminate duplicates Z: 7 4.335 1.480 1.131 0.354 0.667 0.333 CA 0.985 6 residues pruned to eliminate duplicates Z: 21 9.883 1.843 0.115 0.515 0.950 0.500 CB 1.115 15 residues pruned to eliminate duplicates Z: 8 8.596 1.705 0.421 0.585 0.857 0.571 CB 1.442 5 residues pruned to eliminate duplicates Z: 6 7.273 1.850 0.568 0.517 0.800 0.800 N 1.379 6 residues pruned to eliminate duplicates Z: 10 7.731 2.028 0.082 0.439 0.889 0.333 CB 1.408 10 residues pruned to eliminate duplicates Z: 17 8.016 1.922 0.198 0.382 0.812 0.438 CB 1.214 9 residues pruned to eliminate duplicates Z: 6 2.569 1.645 0.208 0.200 0.600 0.200 O 1.376 6 residues pruned to eliminate duplicates Z: 10 4.867 1.996 0.151 0.191 0.667 0.333 CB 1.533 10 residues pruned to eliminate duplicates Z: 17 7.493 2.006 0.242 0.388 0.750 0.312 CB 1.129 17 residues pruned to eliminate duplicates Z: 15 5.256 1.966 0.115 0.382 0.714 0.286 CB 1.018 15 residues pruned to eliminate duplicates Z: 6 4.516 1.978 0.126 0.516 0.800 0.400 CB 1.115 6 residues pruned to eliminate duplicates Z: 6 4.113 1.958 0.076 0.487 0.800 0.600 CB 1.105 6 residues pruned to eliminate duplicates Z: 7 5.990 1.859 0.525 0.558 0.667 0.333 N 1.223 7 residues pruned to eliminate duplicates Z: 7 4.596 1.998 0.148 0.186 0.833 0.500 N 1.431 7 residues pruned to eliminate duplicates Z: 6 4.485 1.757 0.651 0.418 0.600 0.200 O 1.254 6 residues pruned to eliminate duplicates Z: 17 10.496 2.120 0.092 0.485 0.812 0.375 CB 1.416 17 residues pruned to eliminate duplicates Z: 13 9.653 2.154 0.057 0.501 0.833 0.500 CB 1.467 13 residues pruned to eliminate duplicates Z: 13 13.744 2.254 0.092 0.517 0.917 0.500 CB 1.730 13 residues pruned to eliminate duplicates Z: 14 11.493 2.116 0.182 0.481 0.846 0.462 CB 1.535 14 residues pruned to eliminate duplicates Z: 16 11.138 2.158 -0.023 0.483 0.867 0.333 CB 1.602 16 residues pruned to eliminate duplicates Z: 14 16.346 2.279 0.111 0.550 1.000 0.538 CB 1.706 14 residues pruned to eliminate duplicates Z: 16 14.850 2.171 0.098 0.604 1.000 0.533 CB 1.457 16 residues pruned to eliminate duplicates Z: 16 11.499 2.134 0.332 0.546 0.800 0.667 CB 1.248 16 residues pruned to eliminate duplicates Z: 16 12.033 2.170 0.213 0.503 0.800 0.467 CB 1.471 16 residues pruned to eliminate duplicates Z: 16 10.469 2.155 0.192 0.506 0.800 0.600 CB 1.308 16 residues pruned to eliminate duplicates 97 residues left after pruning, divided into chains as follows: A: 23 B: 20 C: 39 D: 15 CC for partial structure against native data = 12.91 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.710, Connect. = 0.768 for dens.mod. cycle 1 = 0.300, Contrast = 0.806, Connect. = 0.789 for dens.mod. cycle 2 = 0.300, Contrast = 0.882, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.878, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.873, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.866, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.859, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.854, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.847, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.844, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 913 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 224 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 13.980 2.031 0.302 0.848 1.000 0.556 N 1.306 B: 13 4.601 2.087 -0.099 0.256 0.750 0.250 CB 1.246 C: 13 9.511 2.300 0.139 0.525 0.750 0.583 CB 1.363 13 residues pruned to eliminate duplicates D: 16 9.464 2.122 0.168 0.458 0.800 0.533 CB 1.286 E: 11 12.286 2.008 0.293 0.798 0.900 0.500 CB 1.281 F: 14 9.590 2.252 0.065 0.453 0.846 0.462 CB 1.376 13 residues pruned to eliminate duplicates G: 19 11.707 2.195 0.033 0.511 0.889 0.556 CB 1.354 15 residues pruned to eliminate duplicates H: 6 4.147 2.084 0.522 0.524 0.600 0.600 CB 0.952 I: 18 15.410 2.110 0.451 0.631 0.824 0.647 CB 1.311 9 residues pruned to eliminate duplicates J: 9 14.357 2.212 0.377 0.765 1.000 0.750 CB 1.318 9 residues pruned to eliminate duplicates K: 11 6.088 1.936 -0.029 0.425 0.800 0.500 CB 1.383 10 residues pruned to eliminate duplicates L: 11 11.845 2.173 0.252 0.482 0.900 0.400 CB 1.558 9 residues pruned to eliminate duplicates M: 20 11.623 2.083 0.268 0.355 0.895 0.474 CB 1.320 17 residues pruned to eliminate duplicates N: 9 12.890 1.963 0.249 0.864 0.875 0.750 CB 1.556 10 residues pruned to eliminate duplicates O: 9 8.679 2.246 0.097 0.621 1.000 0.750 CB 1.111 P: 16 8.445 2.080 0.047 0.390 0.867 0.333 CB 1.298 16 residues pruned to eliminate duplicates Q: 10 5.301 1.903 -0.035 0.624 0.778 0.333 CB 1.100 10 residues pruned to eliminate duplicates R: 15 15.462 2.385 0.302 0.550 0.857 0.643 CB 1.479 18 residues pruned to eliminate duplicates S: 18 12.918 2.165 0.078 0.547 0.882 0.529 CB 1.453 19 residues pruned to eliminate duplicates T: 9 5.085 1.557 1.051 0.235 0.750 0.375 CB 1.022 U: 21 10.320 2.014 0.274 0.346 0.750 0.500 CB 1.417 21 residues pruned to eliminate duplicates V: 10 4.117 1.898 0.349 0.368 0.778 0.444 CB 0.794 W: 12 9.311 1.995 0.159 0.418 0.909 0.545 N 1.456 12 residues pruned to eliminate duplicates X: 7 3.870 2.161 -0.248 0.603 1.000 0.667 CB 0.882 Y: 11 9.606 1.838 0.450 0.849 1.000 1.000 CB 0.845 4 residues pruned to eliminate duplicates Z: 8 5.415 1.787 0.191 0.866 1.000 0.857 CB 0.704 Z: 8 4.959 1.730 0.361 0.537 0.714 0.714 CB 1.074 8 residues pruned to eliminate duplicates Z: 12 12.106 1.994 0.255 0.875 1.000 0.909 CB 1.061 Z: 7 7.610 1.884 0.149 0.548 0.833 0.500 O 1.643 Z: 15 13.615 2.283 0.155 0.577 0.857 0.643 CB 1.494 14 residues pruned to eliminate duplicates Z: 17 9.192 2.268 -0.159 0.511 0.812 0.438 CB 1.465 17 residues pruned to eliminate duplicates Z: 9 6.696 2.107 0.003 0.826 0.875 0.625 CB 0.965 9 residues pruned to eliminate duplicates Z: 13 8.173 1.958 0.156 0.494 0.917 0.417 CB 1.144 11 residues pruned to eliminate duplicates Z: 10 16.863 2.005 0.713 0.839 1.000 0.778 N 1.222 10 residues pruned to eliminate duplicates Z: 15 14.646 2.362 0.256 0.492 0.857 0.643 CB 1.552 15 residues pruned to eliminate duplicates Z: 10 4.448 1.774 0.321 0.296 0.556 0.444 N 1.430 Z: 11 10.376 2.028 0.210 0.775 0.900 0.700 CB 1.165 10 residues pruned to eliminate duplicates Z: 11 6.024 1.529 0.291 0.451 0.900 0.400 CB 1.127 11 residues pruned to eliminate duplicates Z: 10 4.824 1.797 0.551 0.350 0.667 0.333 CB 1.017 Z: 9 6.226 1.949 -0.111 0.661 0.875 0.625 CB 1.250 9 residues pruned to eliminate duplicates Z: 7 5.034 1.873 0.042 0.859 1.000 0.833 CB 0.775 7 residues pruned to eliminate duplicates Z: 6 5.890 1.803 0.526 0.585 0.800 0.600 O 1.103 Z: 7 12.812 1.960 0.654 0.879 1.000 0.833 CB 1.170 8 residues pruned to eliminate duplicates Z: 10 13.043 2.022 0.454 0.649 0.889 0.889 CB 1.448 10 residues pruned to eliminate duplicates Z: 10 6.091 1.875 0.508 0.451 0.667 0.667 CB 1.133 6 residues pruned to eliminate duplicates Z: 6 7.450 1.898 0.402 0.838 1.000 0.600 CB 0.936 6 residues pruned to eliminate duplicates Z: 9 5.049 2.003 -0.072 0.543 1.000 0.750 CB 0.921 9 residues pruned to eliminate duplicates Z: 6 9.338 1.586 0.724 0.740 1.000 0.800 CB 1.232 7 1.553 1.389 0.811 0.683 0.833 0.500 N 0.256 ? Z: 6 6.694 1.641 0.318 0.680 1.000 0.800 CB 1.173 Z: 7 5.299 1.579 0.448 0.566 0.833 0.500 CB 1.065 Z: 10 2.288 1.568 0.191 0.205 0.556 0.222 N 1.043 Z: 8 2.971 1.736 0.219 0.190 0.714 0.571 CB 1.077 8 residues pruned to eliminate duplicates Z: 8 6.152 1.685 0.359 0.722 1.000 0.714 CB 0.831 Z: 13 6.497 1.848 0.492 0.532 0.833 0.500 CB 0.791 10 residues pruned to eliminate duplicates Z: 6 4.421 1.516 0.684 0.593 0.800 0.600 CB 0.885 Z: 6 2.967 1.324 0.263 0.560 1.000 0.600 CB 0.749 Z: 7 7.206 1.975 0.092 0.706 0.833 0.833 CB 1.357 7 residues pruned to eliminate duplicates Z: 15 7.421 1.874 0.393 0.434 0.857 0.500 CB 0.949 Z: 13 9.131 2.147 0.234 0.438 0.833 0.583 CB 1.272 13 residues pruned to eliminate duplicates 8 1.565 1.218 0.319 0.253 0.571 0.429 C 0.856 ? Z: 6 2.363 1.060 0.122 0.526 1.000 0.600 N 0.866 Z: 17 8.955 2.069 0.119 0.488 0.812 0.562 CB 1.205 17 residues pruned to eliminate duplicates Z: 6 4.070 2.007 0.122 0.670 0.800 0.600 CB 0.864 6 residues pruned to eliminate duplicates 6 1.783 1.346 0.164 0.299 0.600 0.400 C 1.062 ? Z: 22 9.751 1.956 0.351 0.373 0.714 0.476 CB 1.292 22 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 2.763 1.509 0.461 0.334 0.600 0.400 CA 1.120 Z: 6 2.608 1.646 0.860 0.276 0.800 0.400 CB 0.614 Z: 18 17.331 1.912 0.372 0.714 0.941 0.588 CB 1.402 12 residues pruned to eliminate duplicates Z: 11 13.454 2.119 0.594 0.684 1.000 0.700 CB 1.064 11 residues pruned to eliminate duplicates Z: 12 15.594 2.294 0.595 0.561 0.909 0.455 CB 1.332 17 residues pruned to eliminate duplicates Z: 11 16.444 2.052 0.436 0.839 0.900 0.700 CB 1.464 11 residues pruned to eliminate duplicates Z: 20 11.051 1.989 0.428 0.453 0.789 0.421 CB 1.186 20 residues pruned to eliminate duplicates Z: 14 14.235 2.153 0.575 0.553 1.000 0.538 CB 1.105 14 residues pruned to eliminate duplicates Z: 18 17.365 2.065 0.605 0.458 0.941 0.412 CB 1.409 17 residues pruned to eliminate duplicates Z: 13 22.895 1.991 0.762 0.765 1.000 0.583 CB 1.489 15 residues pruned to eliminate duplicates Z: 12 19.580 2.016 0.834 0.744 0.909 0.818 CB 1.412 12 residues pruned to eliminate duplicates Z: 18 15.870 1.943 0.670 0.436 0.882 0.412 CB 1.436 18 residues pruned to eliminate duplicates Z: 17 21.405 2.135 0.639 0.499 1.000 0.500 CB 1.530 17 residues pruned to eliminate duplicates Z: 15 11.472 2.001 0.327 0.639 0.929 0.571 CB 1.092 22 residues pruned to eliminate duplicates Z: 11 18.560 2.266 0.614 0.774 0.900 0.800 CB 1.400 16 residues pruned to eliminate duplicates Z: 11 13.703 2.082 0.483 0.750 0.800 0.700 CB 1.404 11 residues pruned to eliminate duplicates Z: 20 12.810 2.214 0.396 0.492 0.789 0.632 CB 1.215 20 residues pruned to eliminate duplicates Z: 19 12.538 2.264 0.215 0.522 0.833 0.500 CB 1.261 12 residues pruned to eliminate duplicates Z: 9 11.682 2.209 0.185 0.820 0.875 0.750 CB 1.367 9 residues pruned to eliminate duplicates Z: 20 12.430 2.124 0.434 0.455 0.789 0.316 CB 1.242 20 residues pruned to eliminate duplicates Z: 20 13.273 2.245 0.261 0.519 0.842 0.684 CB 1.253 20 residues pruned to eliminate duplicates Z: 11 13.737 2.197 0.260 0.801 0.800 0.400 CB 1.508 11 residues pruned to eliminate duplicates Z: 12 14.426 2.386 0.356 0.634 0.818 0.545 CB 1.449 12 residues pruned to eliminate duplicates Z: 22 14.309 2.122 0.392 0.458 0.905 0.524 CB 1.220 22 residues pruned to eliminate duplicates Z: 8 9.080 2.052 0.646 0.379 0.857 0.571 CB 1.349 8 residues pruned to eliminate duplicates Z: 20 14.412 2.234 0.450 0.495 0.789 0.526 CB 1.300 20 residues pruned to eliminate duplicates Z: 19 15.459 2.290 0.406 0.496 0.889 0.611 CB 1.279 18 residues pruned to eliminate duplicates Z: 9 14.918 2.008 0.517 0.827 1.000 0.750 N 1.304 9 residues pruned to eliminate duplicates Z: 20 14.685 2.040 0.325 0.622 0.895 0.421 CB 1.242 20 residues pruned to eliminate duplicates Z: 9 13.273 1.924 0.579 0.794 0.875 0.500 N 1.364 9 residues pruned to eliminate duplicates Z: 19 16.748 2.091 0.441 0.633 0.889 0.389 CB 1.301 21 residues pruned to eliminate duplicates Z: 9 17.461 2.013 0.799 0.782 1.000 0.500 N 1.330 9 residues pruned to eliminate duplicates Z: 15 11.917 2.104 0.325 0.595 0.857 0.357 CB 1.217 15 residues pruned to eliminate duplicates Z: 18 16.018 2.137 0.236 0.639 0.882 0.529 CB 1.463 18 residues pruned to eliminate duplicates Z: 19 15.732 2.093 0.451 0.667 0.833 0.389 CB 1.255 19 residues pruned to eliminate duplicates Z: 16 16.425 2.158 0.287 0.743 0.933 0.600 CB 1.316 16 residues pruned to eliminate duplicates Z: 12 7.492 2.064 -0.142 0.610 0.909 0.182 CB 1.264 12 residues pruned to eliminate duplicates Z: 18 14.844 2.112 0.372 0.676 0.882 0.471 CB 1.197 18 residues pruned to eliminate duplicates Z: 29 14.776 2.133 0.151 0.440 0.929 0.429 CB 1.303 29 residues pruned to eliminate duplicates Z: 6 2.499 1.827 -0.042 0.323 0.600 0.000 CB 1.293 6 residues pruned to eliminate duplicates Z: 10 6.931 2.086 0.207 0.532 0.778 0.333 CB 1.143 10 residues pruned to eliminate duplicates Z: 9 6.673 2.025 0.310 0.558 0.750 0.625 CB 1.121 9 residues pruned to eliminate duplicates Z: 28 13.132 2.056 0.267 0.407 0.815 0.556 CB 1.313 34 residues pruned to eliminate duplicates Z: 37 16.990 2.099 0.409 0.442 0.750 0.472 CB 1.356 37 residues pruned to eliminate duplicates Z: 29 12.007 2.055 0.196 0.395 0.821 0.500 CB 1.256 29 residues pruned to eliminate duplicates Z: 19 11.481 2.043 0.234 0.426 0.889 0.556 CB 1.304 19 residues pruned to eliminate duplicates Z: 11 9.556 2.103 0.155 0.493 0.800 0.600 CB 1.565 11 residues pruned to eliminate duplicates Z: 18 10.987 2.115 0.193 0.393 0.882 0.647 CB 1.340 18 residues pruned to eliminate duplicates Z: 19 7.957 1.936 0.051 0.463 0.833 0.389 CB 1.148 19 residues pruned to eliminate duplicates Z: 10 6.165 2.044 0.002 0.496 0.778 0.222 CB 1.295 10 residues pruned to eliminate duplicates Z: 21 11.582 1.987 0.306 0.400 0.850 0.500 CB 1.305 21 residues pruned to eliminate duplicates Z: 18 9.459 2.102 0.180 0.300 0.824 0.412 CB 1.403 18 residues pruned to eliminate duplicates Z: 18 12.350 2.142 0.236 0.467 0.824 0.471 CB 1.421 18 residues pruned to eliminate duplicates Z: 19 13.593 2.111 0.324 0.486 0.778 0.500 CB 1.494 19 residues pruned to eliminate duplicates Z: 20 10.268 2.066 0.253 0.371 0.789 0.474 CB 1.324 20 residues pruned to eliminate duplicates Z: 21 9.286 2.027 0.210 0.394 0.800 0.450 CB 1.183 21 residues pruned to eliminate duplicates Z: 19 11.251 2.105 0.264 0.398 0.889 0.556 CB 1.249 19 residues pruned to eliminate duplicates Z: 19 10.601 2.114 0.244 0.296 0.833 0.333 CB 1.432 18 residues pruned to eliminate duplicates Z: 6 3.345 1.793 0.069 0.291 1.000 0.000 CB 0.987 5 residues pruned to eliminate duplicates Z: 6 3.641 1.782 0.051 0.435 0.800 0.400 CB 1.162 6 residues pruned to eliminate duplicates Z: 15 13.822 2.407 0.018 0.500 1.000 0.500 CB 1.508 15 residues pruned to eliminate duplicates Z: 17 10.040 2.241 0.016 0.463 0.938 0.562 CB 1.221 17 residues pruned to eliminate duplicates Z: 17 10.149 2.195 0.161 0.455 0.812 0.500 CB 1.282 17 residues pruned to eliminate duplicates 99 residues left after pruning, divided into chains as follows: A: 6 B: 18 C: 19 D: 40 E: 16 CC for partial structure against native data = 12.97 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.702, Connect. = 0.771 for dens.mod. cycle 1 = 0.300, Contrast = 0.794, Connect. = 0.790 for dens.mod. cycle 2 = 0.300, Contrast = 0.869, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.865, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.863, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.858, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.853, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.847, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.843, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 0.838, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 946 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 224 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 15.471 2.208 0.302 0.581 0.938 0.625 CB 1.328 B: 10 11.504 1.973 0.389 0.786 0.889 0.667 N 1.223 C: 20 12.314 2.057 0.364 0.397 0.789 0.474 CB 1.422 D: 20 12.737 2.133 0.138 0.509 0.895 0.526 CB 1.333 20 residues pruned to eliminate duplicates E: 6 6.037 1.878 0.519 0.416 0.800 0.800 N 1.291 F: 11 7.907 1.893 0.406 0.404 0.800 0.600 CB 1.299 11 residues pruned to eliminate duplicates G: 10 8.720 2.086 0.084 0.612 0.889 0.556 CB 1.300 H: 6 6.647 2.007 0.239 0.487 1.000 0.600 CB 1.212 6 residues pruned to eliminate duplicates I: 7 3.802 1.902 0.465 0.310 0.500 0.333 N 1.375 J: 12 13.400 1.994 0.186 0.794 1.000 0.636 CB 1.320 K: 29 17.906 2.020 0.374 0.563 0.893 0.607 CB 1.284 31 residues pruned to eliminate duplicates L: 12 9.698 2.043 0.317 0.417 0.909 0.545 CB 1.303 11 residues pruned to eliminate duplicates M: 11 10.876 2.094 0.092 0.545 1.000 0.700 CB 1.439 11 residues pruned to eliminate duplicates N: 18 15.931 2.191 0.285 0.508 1.000 0.647 CB 1.361 17 residues pruned to eliminate duplicates O: 22 9.610 1.943 0.166 0.338 0.762 0.524 CB 1.450 22 residues pruned to eliminate duplicates P: 17 17.488 2.253 0.235 0.616 0.875 0.688 CB 1.609 17 residues pruned to eliminate duplicates Q: 17 13.830 2.297 0.113 0.504 0.875 0.562 CB 1.540 18 residues pruned to eliminate duplicates R: 13 11.709 1.982 0.336 0.836 0.917 0.750 CB 1.042 13 residues pruned to eliminate duplicates S: 19 10.993 2.145 0.171 0.485 0.889 0.556 CB 1.178 19 residues pruned to eliminate duplicates T: 8 4.128 1.846 -0.151 0.461 1.000 0.714 CB 1.036 U: 7 5.130 1.981 0.039 0.439 0.833 0.500 O 1.300 V: 13 17.047 1.898 0.842 0.746 1.000 0.667 N 1.129 W: 7 3.331 1.796 0.485 0.250 0.833 0.667 CB 0.816 6 residues pruned to eliminate duplicates X: 20 10.334 2.019 0.237 0.359 0.842 0.526 CB 1.311 20 residues pruned to eliminate duplicates Y: 8 7.594 2.068 0.217 0.839 1.000 0.714 CB 0.852 Z: 6 3.318 1.551 0.271 0.420 0.800 0.000 CB 1.022 Z: 12 15.901 2.050 0.439 0.827 0.909 0.727 CB 1.348 13 residues pruned to eliminate duplicates Z: 38 17.419 2.093 0.266 0.493 0.865 0.486 CB 1.258 38 residues pruned to eliminate duplicates Z: 10 13.330 1.997 0.687 0.797 0.778 0.444 CB 1.308 10 residues pruned to eliminate duplicates 8 1.871 1.857 0.087 0.433 0.571 0.571 CB 0.656 ? Z: 11 4.844 1.731 0.022 0.388 0.900 0.700 CB 1.083 Z: 19 9.553 2.144 0.176 0.469 0.778 0.500 CB 1.186 19 residues pruned to eliminate duplicates Z: 11 7.781 1.984 0.041 0.404 1.000 0.400 CB 1.317 11 residues pruned to eliminate duplicates Z: 8 5.976 1.975 0.209 0.452 0.714 0.571 CB 1.391 6 residues pruned to eliminate duplicates Z: 10 17.227 2.064 0.526 0.789 0.889 0.667 CB 1.591 10 residues pruned to eliminate duplicates Z: 6 4.136 2.062 -0.133 0.590 0.800 0.400 CB 1.187 5 residues pruned to eliminate duplicates Z: 8 4.460 1.905 0.042 0.812 0.857 0.714 CB 0.755 8 residues pruned to eliminate duplicates Z: 13 6.097 2.003 0.214 0.454 0.667 0.417 CB 1.138 13 residues pruned to eliminate duplicates Z: 6 5.402 1.847 0.250 0.568 0.800 0.600 CB 1.224 Z: 13 8.632 1.950 0.050 0.538 1.000 0.500 CB 1.172 Z: 9 6.591 2.057 -0.073 0.451 1.000 0.625 CB 1.286 9 residues pruned to eliminate duplicates 6 1.690 1.311 0.549 0.438 1.000 0.400 N 0.397 ? Z: 11 15.615 1.997 0.460 0.830 0.900 0.800 N 1.415 12 residues pruned to eliminate duplicates Z: 11 8.057 1.836 0.530 0.882 1.000 0.900 CB 0.656 Z: 14 10.335 2.004 0.096 0.554 0.923 0.615 CB 1.341 14 residues pruned to eliminate duplicates Z: 10 11.070 1.878 0.152 0.792 1.000 0.778 N 1.320 10 residues pruned to eliminate duplicates Z: 7 3.677 1.749 0.118 0.408 0.833 0.333 CB 1.015 Z: 13 20.450 1.876 0.628 0.876 1.000 0.833 CB 1.405 12 residues pruned to eliminate duplicates Z: 12 12.336 1.973 0.393 0.688 0.909 0.636 CB 1.253 12 residues pruned to eliminate duplicates Z: 7 2.187 1.378 0.267 0.417 0.667 0.500 N 0.837 Z: 6 2.729 1.862 0.001 0.376 0.800 0.600 CB 0.935 Z: 14 10.191 1.757 0.106 0.820 1.000 0.769 CB 1.101 11 residues pruned to eliminate duplicates Z: 10 7.307 1.618 0.505 0.656 0.778 0.667 N 1.112 9 residues pruned to eliminate duplicates Z: 26 9.887 1.887 0.336 0.500 0.800 0.400 CB 0.980 26 residues pruned to eliminate duplicates Z: 10 10.669 1.756 0.377 0.830 1.000 0.889 N 1.106 10 residues pruned to eliminate duplicates Z: 11 13.404 1.910 0.219 0.862 1.000 0.600 CB 1.337 11 residues pruned to eliminate duplicates Z: 10 2.928 1.669 -0.104 0.492 0.889 0.556 CB 0.740 Z: 7 5.732 1.921 -0.128 0.685 1.000 0.667 CB 1.178 Z: 18 10.458 2.118 0.165 0.345 0.941 0.529 CB 1.291 18 residues pruned to eliminate duplicates Z: 7 6.920 1.767 0.451 0.626 1.000 0.500 CB 0.979 7 residues pruned to eliminate duplicates Z: 9 12.217 1.853 0.687 0.802 0.875 0.500 N 1.213 9 residues pruned to eliminate duplicates Z: 7 5.837 1.820 0.194 0.587 0.833 0.500 CB 1.210 Z: 10 13.055 1.954 0.294 0.807 1.000 0.778 N 1.316 10 residues pruned to eliminate duplicates Z: 7 2.687 1.899 0.174 0.299 0.667 0.333 CB 0.925 Z: 11 3.057 1.952 0.061 0.417 0.600 0.600 CB 0.849 11 residues pruned to eliminate duplicates Z: 17 13.560 2.127 0.660 0.468 0.812 0.562 CB 1.221 12 residues pruned to eliminate duplicates 7 1.799 1.699 0.111 0.326 0.667 0.500 CB 0.707 ? Z: 10 4.964 1.774 -0.082 0.611 0.889 0.444 CB 1.029 Z: 16 13.543 2.336 0.261 0.511 0.800 0.600 CB 1.467 16 residues pruned to eliminate duplicates Z: 6 9.529 2.114 0.042 0.844 1.000 1.000 CB 1.439 6 residues pruned to eliminate duplicates Z: 14 10.758 1.981 0.492 0.546 0.769 0.538 CB 1.255 14 residues pruned to eliminate duplicates Z: 12 17.277 2.033 0.516 0.832 0.909 0.636 CB 1.396 12 residues pruned to eliminate duplicates Z: 6 8.150 1.862 0.666 0.652 0.800 0.600 N 1.275 6 residues pruned to eliminate duplicates Z: 9 7.783 1.984 0.122 0.858 1.000 0.750 CB 0.910 9 residues pruned to eliminate duplicates Z: 11 9.635 1.968 0.018 0.845 1.000 0.600 CB 1.130 11 residues pruned to eliminate duplicates Z: 6 2.769 1.590 0.149 0.570 0.800 0.600 CB 0.792 Z: 9 5.613 2.034 0.394 0.483 0.750 0.375 CB 0.949 Z: 6 3.214 1.602 -0.317 0.749 1.000 0.400 CB 1.052 Z: 10 7.576 1.879 0.418 0.754 0.889 0.778 CB 0.850 10 residues pruned to eliminate duplicates Z: 10 4.135 1.804 0.136 0.383 0.667 0.444 CB 1.143 Z: 9 3.779 1.699 0.330 0.373 0.750 0.625 O 0.903 Z: 10 8.229 1.892 0.391 0.753 0.778 0.778 CB 1.069 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 12 10.166 2.093 0.273 0.652 0.909 0.545 CB 1.098 10 residues pruned to eliminate duplicates Z: 15 17.058 2.007 0.301 0.705 1.000 0.429 CB 1.450 15 residues pruned to eliminate duplicates Z: 15 13.978 2.243 0.310 0.533 0.929 0.500 CB 1.325 19 residues pruned to eliminate duplicates Z: 12 16.961 2.053 0.329 0.789 1.000 0.818 N 1.454 12 residues pruned to eliminate duplicates Z: 19 13.843 1.988 0.360 0.513 0.889 0.500 CB 1.340 19 residues pruned to eliminate duplicates Z: 15 13.711 2.231 0.447 0.519 0.857 0.429 CB 1.299 15 residues pruned to eliminate duplicates Z: 18 19.767 2.100 0.577 0.495 1.000 0.647 CB 1.455 16 residues pruned to eliminate duplicates Z: 13 18.943 2.002 0.591 0.784 0.917 0.750 CB 1.458 13 residues pruned to eliminate duplicates Z: 18 14.564 2.070 0.509 0.456 0.882 0.412 CB 1.341 18 residues pruned to eliminate duplicates Z: 20 17.975 2.032 0.573 0.437 0.947 0.632 N 1.453 20 residues pruned to eliminate duplicates Z: 18 16.504 2.077 0.699 0.455 0.941 0.588 CB 1.261 18 residues pruned to eliminate duplicates Z: 20 18.020 2.074 0.648 0.410 1.000 0.421 CB 1.330 20 residues pruned to eliminate duplicates Z: 19 16.275 2.068 0.499 0.550 0.944 0.500 CB 1.248 19 residues pruned to eliminate duplicates Z: 14 16.385 2.281 0.552 0.538 0.846 0.462 CB 1.461 14 residues pruned to eliminate duplicates Z: 14 13.799 2.257 0.304 0.597 0.846 0.462 CB 1.401 14 residues pruned to eliminate duplicates Z: 16 9.975 2.159 0.480 0.487 0.733 0.467 CB 1.113 16 residues pruned to eliminate duplicates Z: 19 15.644 2.286 0.384 0.548 0.833 0.667 CB 1.335 17 residues pruned to eliminate duplicates Z: 12 20.521 2.026 0.485 0.791 1.000 0.636 CB 1.594 12 residues pruned to eliminate duplicates Z: 12 15.642 2.046 0.415 0.765 0.909 0.636 CB 1.416 12 residues pruned to eliminate duplicates Z: 14 11.066 2.134 0.255 0.601 0.769 0.615 CB 1.353 14 residues pruned to eliminate duplicates Z: 12 10.514 2.301 0.163 0.638 0.727 0.636 CB 1.432 12 residues pruned to eliminate duplicates Z: 19 16.954 2.273 0.333 0.556 0.889 0.444 CB 1.405 19 residues pruned to eliminate duplicates Z: 17 17.518 2.299 0.299 0.527 0.938 0.500 CB 1.524 17 residues pruned to eliminate duplicates Z: 19 16.394 2.293 0.322 0.541 0.889 0.500 CB 1.377 19 residues pruned to eliminate duplicates Z: 7 12.591 2.326 0.482 0.540 1.000 0.833 CB 1.433 7 residues pruned to eliminate duplicates Z: 8 13.971 2.034 0.940 0.476 0.857 0.571 CB 1.600 8 residues pruned to eliminate duplicates Z: 19 15.551 2.254 0.343 0.538 0.889 0.556 CB 1.313 19 residues pruned to eliminate duplicates Z: 19 17.047 2.292 0.438 0.558 0.889 0.667 CB 1.296 19 residues pruned to eliminate duplicates Z: 19 18.331 2.289 0.471 0.547 0.944 0.667 CB 1.298 19 residues pruned to eliminate duplicates Z: 11 12.302 1.925 0.446 0.802 0.900 0.600 CB 1.192 11 residues pruned to eliminate duplicates Z: 10 12.650 1.936 0.435 0.775 1.000 0.778 N 1.190 10 residues pruned to eliminate duplicates Z: 8 14.040 1.988 0.700 0.705 0.857 0.571 CB 1.520 8 residues pruned to eliminate duplicates Z: 18 17.101 2.034 0.380 0.653 0.941 0.529 CB 1.362 18 residues pruned to eliminate duplicates Z: 18 16.415 2.116 0.337 0.598 0.882 0.471 CB 1.452 20 residues pruned to eliminate duplicates Z: 10 13.216 1.948 0.561 0.705 0.889 0.333 CB 1.353 10 residues pruned to eliminate duplicates Z: 17 21.265 2.133 0.518 0.613 0.938 0.438 CB 1.573 17 residues pruned to eliminate duplicates Z: 12 13.222 2.019 0.444 0.606 0.818 0.636 CB 1.511 12 residues pruned to eliminate duplicates Z: 18 19.883 2.135 0.400 0.634 1.000 0.471 CB 1.423 17 residues pruned to eliminate duplicates Z: 6 2.752 1.718 0.105 0.234 0.800 0.200 CB 1.104 6 residues pruned to eliminate duplicates Z: 8 7.190 2.189 0.273 0.540 0.857 0.429 CB 1.093 8 residues pruned to eliminate duplicates Z: 30 12.964 2.075 0.215 0.402 0.862 0.448 CB 1.228 30 residues pruned to eliminate duplicates Z: 31 19.019 2.074 0.363 0.503 0.900 0.433 CB 1.361 31 residues pruned to eliminate duplicates Z: 31 13.838 2.058 0.242 0.429 0.867 0.433 CB 1.228 31 residues pruned to eliminate duplicates Z: 35 16.241 2.031 0.435 0.422 0.765 0.441 CB 1.355 36 residues pruned to eliminate duplicates Z: 6 9.959 2.102 0.392 0.395 1.000 0.800 N 1.701 6 residues pruned to eliminate duplicates Z: 18 12.645 2.158 0.184 0.479 0.882 0.647 CB 1.390 19 residues pruned to eliminate duplicates 6 1.941 1.564 -0.123 0.309 0.800 0.600 CB 0.978 ? Z: 6 4.411 2.036 0.718 0.328 0.800 0.200 CB 0.852 6 residues pruned to eliminate duplicates Z: 19 9.533 2.167 0.189 0.432 0.778 0.556 CB 1.202 19 residues pruned to eliminate duplicates Z: 15 16.191 2.378 0.301 0.601 0.857 0.643 CB 1.482 15 residues pruned to eliminate duplicates 93 residues left after pruning, divided into chains as follows: A: 17 B: 19 C: 19 D: 38 CC for partial structure against native data = 11.89 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.706, Connect. = 0.770 for dens.mod. cycle 1 = 0.300, Contrast = 0.798, Connect. = 0.789 for dens.mod. cycle 2 = 0.300, Contrast = 0.867, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.864, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.861, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.853, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.848, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.843, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.839, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 0.835, Connect. = 0.814 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 957 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 214 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 14.084 2.301 0.059 0.565 0.938 0.562 CB 1.446 B: 16 15.198 2.375 0.294 0.486 0.867 0.667 CB 1.495 16 residues pruned to eliminate duplicates C: 38 17.239 2.140 0.277 0.446 0.838 0.405 CB 1.309 D: 17 14.766 2.301 0.117 0.575 0.938 0.562 CB 1.426 17 residues pruned to eliminate duplicates E: 9 14.328 2.007 0.233 0.852 1.000 0.750 CB 1.514 9 residues pruned to eliminate duplicates F: 18 11.941 2.120 0.066 0.554 0.882 0.412 CB 1.377 16 residues pruned to eliminate duplicates G: 30 20.190 2.071 0.315 0.528 0.862 0.586 CB 1.554 31 residues pruned to eliminate duplicates H: 20 11.571 2.007 0.251 0.469 0.789 0.526 CB 1.382 20 residues pruned to eliminate duplicates I: 9 13.895 1.939 0.745 0.751 1.000 0.625 N 1.161 9 residues pruned to eliminate duplicates J: 6 8.843 1.901 0.498 0.551 0.800 0.600 N 1.651 K: 18 13.174 2.242 0.172 0.513 0.824 0.412 CB 1.457 18 residues pruned to eliminate duplicates L: 18 14.767 2.105 0.286 0.632 0.882 0.588 CB 1.324 18 residues pruned to eliminate duplicates M: 13 12.395 2.086 0.261 0.612 0.833 0.500 CB 1.468 N: 25 17.616 2.115 0.381 0.627 0.875 0.625 CB 1.249 25 residues pruned to eliminate duplicates O: 11 10.194 2.142 0.079 0.539 0.900 0.700 CB 1.491 11 residues pruned to eliminate duplicates P: 8 13.694 2.192 0.554 0.885 1.000 0.714 CB 1.097 Q: 10 4.344 2.125 0.143 0.413 0.778 0.444 CB 0.839 R: 7 5.945 1.973 0.431 0.451 0.667 0.500 CB 1.355 6 residues pruned to eliminate duplicates S: 13 14.431 2.007 0.439 0.727 0.917 0.667 CB 1.283 13 residues pruned to eliminate duplicates T: 18 15.281 2.288 0.119 0.543 0.941 0.529 CB 1.474 18 residues pruned to eliminate duplicates U: 17 18.307 2.298 0.288 0.577 0.875 0.625 CB 1.640 18 residues pruned to eliminate duplicates V: 13 17.330 2.037 0.640 0.585 1.000 0.500 CB 1.380 13 residues pruned to eliminate duplicates W: 7 5.279 1.975 0.210 0.629 1.000 0.333 CB 0.799 X: 16 11.649 2.060 0.419 0.441 0.867 0.667 CB 1.261 10 residues pruned to eliminate duplicates Y: 11 2.793 2.018 0.037 0.510 0.800 0.300 CB 0.522 Z: 11 16.707 2.047 0.468 0.783 0.900 0.700 CB 1.523 11 residues pruned to eliminate duplicates Z: 16 14.337 2.261 0.065 0.659 1.000 0.667 CB 1.327 16 residues pruned to eliminate duplicates Z: 8 7.583 1.922 0.352 0.636 0.857 0.714 CB 1.133 Z: 13 18.601 1.941 0.709 0.801 1.000 0.833 CB 1.245 8 residues pruned to eliminate duplicates Z: 6 6.465 1.945 0.310 0.796 0.800 0.600 CB 1.095 Z: 15 7.635 1.909 0.191 0.515 0.857 0.643 CB 1.032 Z: 11 16.997 1.839 0.662 0.797 1.000 0.600 CB 1.355 11 residues pruned to eliminate duplicates Z: 6 3.686 1.877 0.048 0.438 1.000 0.400 CB 0.893 Z: 10 15.335 1.807 0.705 0.798 1.000 0.667 N 1.278 10 residues pruned to eliminate duplicates 7 1.932 1.402 0.672 0.266 0.667 0.333 CB 0.659 ? Z: 16 11.907 2.313 0.129 0.497 0.867 0.600 CB 1.362 16 residues pruned to eliminate duplicates Z: 6 2.699 2.112 -0.344 0.715 0.800 0.600 CB 0.896 6 residues pruned to eliminate duplicates Z: 13 15.888 1.891 0.477 0.869 0.917 0.750 CB 1.308 13 residues pruned to eliminate duplicates Z: 11 13.847 2.031 0.515 0.658 0.800 0.700 CB 1.537 11 residues pruned to eliminate duplicates Z: 7 8.274 2.076 0.330 0.854 1.000 1.000 CB 0.904 7 residues pruned to eliminate duplicates Z: 14 11.000 1.820 0.582 0.565 0.923 0.538 CB 1.078 14 residues pruned to eliminate duplicates Z: 6 3.169 1.457 0.153 0.572 0.800 0.600 CB 0.984 Z: 29 17.284 2.144 0.327 0.568 0.821 0.429 CB 1.309 29 residues pruned to eliminate duplicates Z: 8 9.811 1.877 0.138 0.816 1.000 0.571 CB 1.320 8 residues pruned to eliminate duplicates Z: 8 4.236 1.987 0.012 0.516 0.857 0.429 CB 0.914 8 residues pruned to eliminate duplicates Z: 12 14.587 2.095 0.161 0.766 1.000 0.636 CB 1.429 12 residues pruned to eliminate duplicates Z: 10 5.666 1.826 0.117 0.563 0.889 0.667 CB 0.980 10 residues pruned to eliminate duplicates Z: 12 15.343 2.112 0.219 0.750 0.909 0.636 CB 1.581 12 residues pruned to eliminate duplicates Z: 13 16.083 1.769 0.769 0.815 0.917 0.500 N 1.231 13 residues pruned to eliminate duplicates Z: 7 7.687 2.029 0.307 0.862 1.000 0.667 CB 0.869 5 residues pruned to eliminate duplicates Z: 8 7.758 1.922 0.196 0.759 1.000 0.571 CB 1.013 6 residues pruned to eliminate duplicates Z: 6 10.444 1.890 0.786 0.751 1.000 0.600 O 1.106 6 residues pruned to eliminate duplicates Z: 6 10.414 1.753 0.447 0.792 1.000 0.400 CB 1.422 6 residues pruned to eliminate duplicates Z: 19 9.798 1.971 0.252 0.422 0.833 0.556 CB 1.218 19 residues pruned to eliminate duplicates Z: 11 6.284 2.027 0.365 0.276 0.700 0.300 CB 1.321 11 residues pruned to eliminate duplicates Z: 7 4.184 1.643 0.429 0.640 1.000 1.000 CB 0.638 7 residues pruned to eliminate duplicates Z: 6 2.031 1.965 -0.043 0.813 1.000 1.000 CB 0.368 Z: 11 18.424 2.017 0.339 0.814 1.000 0.700 N 1.642 11 residues pruned to eliminate duplicates Z: 12 11.452 2.248 0.114 0.609 0.818 0.727 CB 1.520 12 residues pruned to eliminate duplicates Z: 9 9.579 1.940 0.062 0.893 0.875 0.875 N 1.348 9 residues pruned to eliminate duplicates Z: 14 2.803 1.729 0.216 0.163 0.615 0.385 CB 0.906 Z: 11 12.580 1.894 0.766 0.707 0.800 0.500 CB 1.232 11 residues pruned to eliminate duplicates Z: 8 7.919 1.819 0.552 0.797 1.000 0.714 CB 0.817 11 residues pruned to eliminate duplicates Z: 14 7.213 1.913 0.348 0.335 0.692 0.231 CB 1.342 14 residues pruned to eliminate duplicates 6 1.804 1.453 -0.265 0.320 0.800 0.600 CB 1.151 ? Z: 10 9.888 1.907 0.192 0.850 1.000 0.778 CB 1.074 12 residues pruned to eliminate duplicates Z: 7 8.710 2.041 0.559 0.419 0.833 0.667 CB 1.459 7 residues pruned to eliminate duplicates Z: 9 8.550 1.831 0.541 0.687 0.875 0.625 CB 1.031 8 residues pruned to eliminate duplicates Z: 12 8.162 1.786 0.202 0.917 1.000 0.909 CB 0.809 8 residues pruned to eliminate duplicates 6 1.903 1.595 0.327 0.403 0.800 0.400 CB 0.556 ? Z: 6 6.399 1.535 0.851 0.334 1.000 0.600 N 1.207 Z: 10 2.631 1.631 0.234 0.404 0.778 0.444 CB 0.619 Z: 9 12.488 1.913 0.267 0.790 1.000 0.375 CB 1.412 9 residues pruned to eliminate duplicates Z: 6 7.221 2.138 0.119 0.540 1.000 0.600 CB 1.298 6 residues pruned to eliminate duplicates Z: 10 6.247 1.848 0.355 0.349 0.778 0.333 CB 1.259 10 residues pruned to eliminate duplicates Z: 8 6.361 1.942 -0.277 0.848 1.000 0.857 CB 1.271 8 residues pruned to eliminate duplicates Z: 7 5.988 1.622 0.567 0.562 0.833 0.833 CB 1.086 7 residues pruned to eliminate duplicates Z: 12 4.186 1.796 0.067 0.511 0.818 0.727 CB 0.796 6 residues pruned to eliminate duplicates Z: 17 15.096 2.307 0.150 0.570 0.938 0.562 CB 1.418 17 residues pruned to eliminate duplicates Z: 10 9.447 2.093 0.234 0.607 0.889 0.222 CB 1.239 10 residues pruned to eliminate duplicates 6 1.701 1.361 0.108 0.578 0.800 0.400 CB 0.585 ? Z: 19 18.188 1.921 0.552 0.607 0.944 0.444 CB 1.374 19 residues pruned to eliminate duplicates Z: 8 4.955 1.311 0.886 0.437 1.000 0.714 CB 0.808 Z: 8 3.725 1.979 -0.076 0.543 0.714 0.571 O 1.034 Z: 29 20.308 2.157 0.432 0.532 0.857 0.607 CB 1.404 29 residues pruned to eliminate duplicates Z: 19 12.060 1.883 0.185 0.537 0.833 0.500 CB 1.473 19 residues pruned to eliminate duplicates Z: 10 11.205 1.871 0.317 0.777 1.000 0.667 CB 1.187 8 residues pruned to eliminate duplicates Z: 6 2.328 1.818 -0.153 0.334 0.800 0.600 CB 1.013 Z: 8 3.055 1.787 -0.101 0.348 0.857 0.571 CB 0.989 Using tripeptides from previous cycle as seeds Z: 16 17.107 2.385 0.135 0.545 1.000 0.667 CB 1.560 16 residues pruned to eliminate duplicates Z: 6 9.802 2.251 0.076 0.445 1.000 0.600 CB 1.915 6 residues pruned to eliminate duplicates Z: 18 15.368 2.300 0.201 0.542 0.882 0.471 CB 1.467 18 residues pruned to eliminate duplicates Z: 16 17.314 2.387 0.138 0.614 1.000 0.667 CB 1.478 16 residues pruned to eliminate duplicates Z: 12 13.814 2.409 -0.037 0.671 1.000 0.636 CB 1.533 12 residues pruned to eliminate duplicates Z: 17 18.351 2.360 0.129 0.627 0.938 0.688 CB 1.630 17 residues pruned to eliminate duplicates Z: 16 14.892 2.404 0.053 0.607 0.867 0.533 CB 1.582 16 residues pruned to eliminate duplicates Z: 17 14.697 2.340 0.217 0.564 0.812 0.562 CB 1.493 17 residues pruned to eliminate duplicates Z: 15 14.760 2.406 0.067 0.570 0.929 0.714 CB 1.547 15 residues pruned to eliminate duplicates Z: 17 16.412 2.373 0.171 0.587 0.875 0.625 CB 1.553 17 residues pruned to eliminate duplicates Z: 17 12.557 2.324 0.178 0.440 0.875 0.688 CB 1.394 17 residues pruned to eliminate duplicates Z: 15 18.008 2.413 0.242 0.573 1.000 0.714 CB 1.496 15 residues pruned to eliminate duplicates Z: 17 17.227 2.378 0.205 0.548 0.938 0.562 CB 1.530 17 residues pruned to eliminate duplicates Z: 17 17.573 2.378 0.193 0.589 0.875 0.625 CB 1.626 17 residues pruned to eliminate duplicates Z: 16 17.192 2.392 0.183 0.530 1.000 0.667 CB 1.523 16 residues pruned to eliminate duplicates Z: 6 5.974 1.752 0.578 0.330 0.800 0.400 O 1.455 Z: 6 2.017 1.599 0.502 0.343 1.000 0.200 CB 0.445 Z: 12 11.038 2.065 0.427 0.639 0.818 0.455 CB 1.211 16 residues pruned to eliminate duplicates Z: 10 14.663 2.229 0.508 0.667 1.000 0.444 CB 1.246 10 residues pruned to eliminate duplicates Z: 12 11.438 2.260 0.359 0.511 0.909 0.545 CB 1.223 18 residues pruned to eliminate duplicates Z: 12 11.055 2.223 0.584 0.493 0.727 0.364 CB 1.310 10 residues pruned to eliminate duplicates Z: 14 17.435 2.085 0.492 0.673 1.000 0.462 N 1.325 15 residues pruned to eliminate duplicates Z: 12 14.703 2.041 0.276 0.812 1.000 0.818 N 1.298 16 residues pruned to eliminate duplicates Z: 12 17.009 2.059 0.513 0.787 1.000 0.818 N 1.279 12 residues pruned to eliminate duplicates Z: 17 17.636 2.087 0.487 0.572 1.000 0.688 N 1.325 14 residues pruned to eliminate duplicates Z: 13 20.296 2.030 0.627 0.724 1.000 0.583 N 1.450 13 residues pruned to eliminate duplicates Z: 12 18.300 2.066 0.501 0.776 1.000 0.818 N 1.394 12 residues pruned to eliminate duplicates Z: 17 18.016 2.148 0.532 0.493 0.938 0.625 CB 1.470 15 residues pruned to eliminate duplicates Z: 16 15.350 1.890 0.494 0.594 1.000 0.667 CB 1.284 16 residues pruned to eliminate duplicates Z: 15 18.036 1.964 0.572 0.672 0.929 0.643 CB 1.434 14 residues pruned to eliminate duplicates Z: 8 8.180 1.912 0.498 0.682 0.714 0.571 N 1.278 8 residues pruned to eliminate duplicates Z: 11 18.159 2.113 0.437 0.735 0.900 0.400 CB 1.701 11 residues pruned to eliminate duplicates Z: 15 17.066 1.851 0.652 0.751 1.000 0.429 CB 1.192 15 residues pruned to eliminate duplicates Z: 20 16.939 2.189 0.458 0.489 0.895 0.474 CB 1.376 20 residues pruned to eliminate duplicates Z: 14 16.755 2.038 0.447 0.733 0.846 0.462 N 1.511 14 residues pruned to eliminate duplicates Z: 19 14.476 2.109 0.287 0.517 0.944 0.444 CB 1.309 19 residues pruned to eliminate duplicates Z: 11 13.700 2.257 0.256 0.654 0.900 0.300 CB 1.472 11 residues pruned to eliminate duplicates Z: 17 10.249 2.087 0.394 0.426 0.750 0.250 CB 1.268 17 residues pruned to eliminate duplicates Z: 14 11.775 2.168 0.243 0.569 0.923 0.462 CB 1.229 14 residues pruned to eliminate duplicates Z: 17 11.579 2.094 0.457 0.499 0.875 0.312 CB 1.085 17 residues pruned to eliminate duplicates Z: 17 16.874 2.276 0.296 0.523 0.938 0.500 CB 1.491 17 residues pruned to eliminate duplicates Z: 17 14.871 2.276 0.348 0.533 0.812 0.500 CB 1.443 17 residues pruned to eliminate duplicates Z: 18 15.613 2.270 0.281 0.479 0.941 0.294 CB 1.413 18 residues pruned to eliminate duplicates Z: 18 17.473 2.264 0.419 0.542 0.941 0.294 CB 1.345 18 residues pruned to eliminate duplicates Z: 10 15.366 1.905 0.651 0.812 0.889 0.667 N 1.397 10 residues pruned to eliminate duplicates Z: 10 13.428 1.948 0.477 0.777 1.000 0.667 CB 1.219 10 residues pruned to eliminate duplicates Z: 10 16.263 1.968 0.586 0.813 1.000 0.556 N 1.323 10 residues pruned to eliminate duplicates Z: 11 10.427 1.890 0.491 0.655 0.800 0.700 CB 1.266 11 residues pruned to eliminate duplicates Z: 10 13.179 1.946 0.527 0.693 0.889 0.556 CB 1.393 10 residues pruned to eliminate duplicates Z: 38 19.647 2.135 0.240 0.467 0.919 0.514 CB 1.374 38 residues pruned to eliminate duplicates Z: 10 12.175 1.927 0.506 0.756 1.000 0.556 N 1.113 10 residues pruned to eliminate duplicates Z: 35 17.265 2.091 0.238 0.471 0.794 0.441 CB 1.482 35 residues pruned to eliminate duplicates Z: 38 20.261 2.153 0.348 0.480 0.838 0.405 CB 1.398 38 residues pruned to eliminate duplicates Z: 6 5.465 1.827 0.369 0.419 0.800 0.200 CB 1.328 6 residues pruned to eliminate duplicates Z: 18 18.539 2.169 0.345 0.616 0.941 0.471 CB 1.466 18 residues pruned to eliminate duplicates Z: 12 9.354 2.096 0.115 0.492 0.818 0.455 CB 1.487 12 residues pruned to eliminate duplicates Z: 10 12.094 2.283 0.087 0.641 1.000 0.667 CB 1.423 10 residues pruned to eliminate duplicates Z: 20 16.648 2.103 0.444 0.594 0.895 0.474 CB 1.285 20 residues pruned to eliminate duplicates Z: 38 17.931 2.102 0.416 0.473 0.838 0.514 CB 1.215 38 residues pruned to eliminate duplicates Z: 38 18.865 2.106 0.362 0.466 0.838 0.378 CB 1.336 38 residues pruned to eliminate duplicates Z: 38 17.402 2.117 0.301 0.469 0.784 0.514 CB 1.368 38 residues pruned to eliminate duplicates Z: 37 18.778 2.152 0.256 0.494 0.806 0.500 CB 1.446 37 residues pruned to eliminate duplicates Z: 32 18.848 2.098 0.413 0.479 0.839 0.484 CB 1.391 32 residues pruned to eliminate duplicates Z: 12 9.563 2.124 0.124 0.326 1.000 0.364 CB 1.462 12 residues pruned to eliminate duplicates Z: 38 17.584 2.115 0.327 0.489 0.784 0.405 CB 1.329 38 residues pruned to eliminate duplicates Z: 32 18.787 2.126 0.389 0.527 0.839 0.452 CB 1.326 32 residues pruned to eliminate duplicates Z: 21 11.402 2.118 0.186 0.363 0.850 0.500 CB 1.384 21 residues pruned to eliminate duplicates Z: 8 4.690 1.738 0.292 0.418 0.714 0.571 CB 1.204 8 residues pruned to eliminate duplicates Z: 18 12.170 2.188 0.093 0.449 0.882 0.529 CB 1.474 18 residues pruned to eliminate duplicates Z: 13 10.211 2.148 0.184 0.410 0.833 0.667 N 1.528 13 residues pruned to eliminate duplicates Z: 12 10.582 2.161 0.365 0.395 0.818 0.545 CB 1.479 12 residues pruned to eliminate duplicates Z: 26 10.923 2.138 0.198 0.400 0.720 0.400 CB 1.317 26 residues pruned to eliminate duplicates Z: 36 15.536 2.114 0.274 0.420 0.800 0.429 CB 1.325 35 residues pruned to eliminate duplicates 94 residues left after pruning, divided into chains as follows: A: 18 B: 18 C: 19 D: 39 CC for partial structure against native data = 11.11 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.696, Connect. = 0.769 for dens.mod. cycle 1 = 0.300, Contrast = 0.789, Connect. = 0.790 for dens.mod. cycle 2 = 0.300, Contrast = 0.858, Connect. = 0.803 for dens.mod. cycle 3 = 0.300, Contrast = 0.855, Connect. = 0.805 for dens.mod. cycle 4 = 0.300, Contrast = 0.853, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.848, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.845, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.840, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.836, Connect. = 0.813 for dens.mod. cycle 9 = 0.300, Contrast = 0.833, Connect. = 0.814 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 942 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 210 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 17.953 2.099 0.437 0.629 0.941 0.588 CB 1.359 B: 8 13.494 2.025 0.715 0.846 0.857 0.857 N 1.274 8 residues pruned to eliminate duplicates C: 18 16.750 2.249 0.152 0.660 0.882 0.647 CB 1.533 D: 18 9.450 2.085 0.146 0.381 0.941 0.588 CB 1.158 E: 19 15.402 2.236 0.221 0.560 0.833 0.556 CB 1.505 19 residues pruned to eliminate duplicates F: 18 13.813 2.230 0.255 0.512 0.824 0.412 CB 1.437 20 residues pruned to eliminate duplicates G: 6 7.805 1.869 0.448 0.516 0.800 0.800 N 1.588 H: 22 9.736 1.988 0.272 0.314 0.762 0.381 CB 1.354 18 residues pruned to eliminate duplicates I: 10 16.084 1.917 0.720 0.810 0.889 0.778 CB 1.397 10 residues pruned to eliminate duplicates J: 18 18.101 2.325 0.198 0.552 0.941 0.471 CB 1.591 18 residues pruned to eliminate duplicates K: 17 12.883 2.369 0.051 0.444 0.875 0.625 CB 1.565 16 residues pruned to eliminate duplicates L: 15 10.273 2.279 0.027 0.546 0.786 0.429 CB 1.429 15 residues pruned to eliminate duplicates M: 13 10.030 2.182 0.096 0.429 0.917 0.333 CB 1.421 9 residues pruned to eliminate duplicates N: 19 14.030 2.242 0.115 0.567 0.778 0.556 CB 1.594 19 residues pruned to eliminate duplicates O: 21 11.081 2.054 0.276 0.352 0.800 0.350 CB 1.387 26 residues pruned to eliminate duplicates P: 12 16.907 2.054 0.302 0.879 1.000 0.818 N 1.382 Q: 37 15.281 2.108 0.177 0.428 0.861 0.444 CB 1.285 37 residues pruned to eliminate duplicates R: 12 11.752 1.972 0.324 0.754 0.818 0.636 CB 1.323 S: 8 7.844 2.214 0.195 0.668 0.857 0.571 CB 1.119 T: 14 13.177 1.894 0.416 0.818 0.846 0.692 CB 1.222 12 residues pruned to eliminate duplicates U: 12 17.535 2.041 0.343 0.752 1.000 0.818 CB 1.541 13 residues pruned to eliminate duplicates V: 17 14.379 2.380 0.115 0.532 0.812 0.562 CB 1.616 17 residues pruned to eliminate duplicates 6 1.677 1.929 0.135 0.292 0.400 0.400 CB 1.080 ? W: 8 4.441 1.974 0.020 0.641 0.857 0.571 CB 0.853 X: 12 17.732 2.042 0.421 0.805 1.000 0.727 N 1.411 12 residues pruned to eliminate duplicates Y: 12 10.391 1.797 0.584 0.375 0.818 0.273 CB 1.538 Z: 6 2.037 2.065 -0.185 0.232 0.600 0.400 CB 1.234 Z: 9 13.115 1.834 0.595 0.654 1.000 0.625 N 1.374 9 residues pruned to eliminate duplicates Z: 6 4.656 2.141 -0.159 0.814 0.800 0.800 CB 1.100 7 1.870 1.695 -0.022 0.083 0.667 0.500 CB 1.184 ? Z: 13 15.374 1.916 0.419 0.584 1.000 0.583 CB 1.506 11 residues pruned to eliminate duplicates Z: 9 21.727 2.014 0.717 0.880 1.000 0.750 CB 1.610 9 residues pruned to eliminate duplicates Z: 8 9.553 2.217 0.452 0.783 0.857 0.571 CB 1.020 8 residues pruned to eliminate duplicates Z: 7 6.098 2.051 0.066 0.518 0.833 0.833 CB 1.343 Z: 11 14.038 2.021 0.309 0.719 1.000 0.800 CB 1.376 11 residues pruned to eliminate duplicates Z: 6 4.217 1.694 0.275 0.495 0.800 0.600 CB 1.097 6 residues pruned to eliminate duplicates Z: 12 12.176 2.137 0.384 0.482 0.818 0.545 CB 1.544 12 residues pruned to eliminate duplicates Z: 9 5.364 2.036 0.065 0.459 1.000 0.750 CB 0.912 7 residues pruned to eliminate duplicates Z: 40 19.511 2.113 0.303 0.475 0.872 0.410 CB 1.334 39 residues pruned to eliminate duplicates Z: 6 2.715 1.195 0.658 0.528 0.800 0.600 O 0.746 6 1.651 1.928 -0.377 0.471 1.000 0.400 CB 0.632 ? Z: 10 11.588 2.162 0.210 0.656 0.889 0.444 CB 1.437 10 residues pruned to eliminate duplicates Z: 9 7.176 2.025 0.416 0.760 0.875 0.625 CB 0.803 6 residues pruned to eliminate duplicates Z: 10 5.897 1.991 0.012 0.413 0.778 0.556 CB 1.373 10 residues pruned to eliminate duplicates Z: 12 17.481 2.026 0.445 0.856 1.000 0.818 CB 1.327 13 residues pruned to eliminate duplicates Z: 6 6.397 1.898 0.040 0.794 1.000 0.800 CB 1.120 Z: 11 11.520 2.032 0.644 0.652 0.700 0.400 CB 1.352 11 residues pruned to eliminate duplicates Z: 13 14.366 2.070 0.272 0.712 0.833 0.583 CB 1.560 13 residues pruned to eliminate duplicates Z: 8 2.999 1.910 0.170 0.536 0.857 0.429 CB 0.571 8 residues pruned to eliminate duplicates Z: 9 8.549 2.035 0.059 0.909 1.000 1.000 CB 0.995 Z: 6 3.906 1.600 0.297 0.338 1.000 0.400 N 1.005 Z: 10 11.054 1.920 0.409 0.773 0.889 0.556 CB 1.204 10 residues pruned to eliminate duplicates Z: 9 4.709 1.874 0.131 0.478 0.875 0.625 CB 0.919 Z: 10 9.772 1.947 0.522 0.788 1.000 0.556 CB 0.853 9 residues pruned to eliminate duplicates Z: 9 15.446 2.019 0.291 0.879 1.000 0.875 CB 1.519 9 residues pruned to eliminate duplicates Z: 6 2.810 1.564 0.412 0.341 0.800 0.600 CB 0.846 Z: 6 7.832 2.075 0.200 0.743 1.000 0.800 CB 1.132 7 residues pruned to eliminate duplicates Z: 16 11.380 2.302 0.194 0.458 0.800 0.467 CB 1.395 16 residues pruned to eliminate duplicates Z: 7 7.245 1.924 0.281 0.657 0.833 0.833 CB 1.244 5 residues pruned to eliminate duplicates Z: 9 14.814 1.957 0.555 0.788 1.000 0.625 N 1.337 9 residues pruned to eliminate duplicates Z: 14 7.576 1.801 0.366 0.824 0.846 0.769 CB 0.763 10 residues pruned to eliminate duplicates Z: 8 5.265 1.984 -0.066 0.312 0.857 0.571 O 1.543 Z: 9 19.227 1.999 0.949 0.725 1.000 0.250 CB 1.425 9 residues pruned to eliminate duplicates Z: 10 6.667 1.691 0.238 0.521 0.889 0.556 CB 1.170 Z: 6 2.111 1.983 -0.031 0.270 0.800 0.200 CB 0.798 Z: 7 7.759 1.825 0.505 0.506 0.833 0.500 N 1.376 Z: 21 12.142 2.039 0.418 0.422 0.850 0.500 CB 1.199 21 residues pruned to eliminate duplicates Z: 11 17.481 1.923 0.476 0.810 1.000 0.700 N 1.486 10 residues pruned to eliminate duplicates Z: 17 16.776 2.054 0.427 0.655 0.875 0.625 CB 1.416 17 residues pruned to eliminate duplicates Z: 38 14.747 2.061 0.262 0.376 0.757 0.432 CB 1.406 38 residues pruned to eliminate duplicates Z: 8 3.551 1.942 0.270 0.483 0.714 0.571 CB 0.775 Z: 8 5.115 1.759 0.148 0.724 1.000 1.000 CB 0.782 Z: 6 6.851 1.463 0.715 0.579 1.000 0.800 O 1.132 Z: 9 2.623 1.814 0.074 0.176 0.500 0.375 O 1.409 Z: 6 2.139 1.465 0.559 0.100 0.600 0.400 CB 1.163 Z: 6 5.322 2.019 0.361 0.327 1.000 0.400 CB 1.048 Z: 17 18.628 2.309 0.296 0.559 0.938 0.625 CB 1.568 31 residues pruned to eliminate duplicates Z: 11 3.886 1.451 0.337 0.425 0.700 0.300 N 0.979 11 residues pruned to eliminate duplicates Z: 14 10.283 2.000 0.125 0.524 0.923 0.538 CB 1.341 14 residues pruned to eliminate duplicates Z: 6 6.034 1.989 -0.120 0.637 1.000 0.600 CB 1.356 8 residues pruned to eliminate duplicates Z: 13 8.595 1.923 0.672 0.525 0.750 0.417 CB 1.004 13 residues pruned to eliminate duplicates Z: 10 10.254 1.892 0.145 0.715 1.000 0.778 CB 1.298 11 residues pruned to eliminate duplicates Z: 19 13.939 2.190 0.113 0.554 0.833 0.444 CB 1.535 18 residues pruned to eliminate duplicates Z: 6 4.489 1.556 0.408 0.501 0.800 0.600 CB 1.143 Z: 8 7.381 1.917 0.274 0.619 0.857 0.857 CB 1.191 15 residues pruned to eliminate duplicates Z: 7 7.477 1.971 0.224 0.515 1.000 0.667 CB 1.247 7 residues pruned to eliminate duplicates 6 1.166 1.679 -0.143 0.440 0.600 0.400 CB 0.642 ? Z: 16 4.110 1.911 0.346 0.299 0.533 0.200 CB 0.968 5 residues pruned to eliminate duplicates Z: 6 6.643 1.765 0.256 0.760 0.800 0.600 CB 1.329 Z: 6 7.216 2.146 0.309 0.287 0.800 0.600 CA 1.824 Z: 9 6.294 1.762 0.198 0.560 1.000 0.375 CB 0.995 10 residues pruned to eliminate duplicates Z: 16 7.899 1.693 0.155 0.396 0.867 0.333 CB 1.342 Z: 8 18.018 1.930 0.863 0.713 1.000 1.000 N 1.562 8 residues pruned to eliminate duplicates Z: 12 12.915 1.893 0.401 0.793 0.818 0.727 N 1.388 12 residues pruned to eliminate duplicates Z: 6 4.782 1.541 0.430 0.514 0.800 0.600 CB 1.196 Z: 10 18.913 2.143 0.781 0.730 1.000 0.667 CB 1.343 10 residues pruned to eliminate duplicates Z: 7 5.581 1.959 0.478 0.433 0.833 0.333 CB 1.012 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 20 13.717 2.217 0.117 0.548 0.842 0.526 CB 1.440 28 residues pruned to eliminate duplicates Z: 19 16.328 2.271 0.230 0.569 0.833 0.444 CB 1.546 19 residues pruned to eliminate duplicates Z: 16 18.828 2.406 0.179 0.580 1.000 0.800 CB 1.587 16 residues pruned to eliminate duplicates Z: 17 17.523 2.400 0.121 0.587 0.938 0.625 CB 1.598 17 residues pruned to eliminate duplicates Z: 17 18.671 2.393 0.212 0.562 0.938 0.562 CB 1.616 17 residues pruned to eliminate duplicates Z: 18 18.856 2.312 0.171 0.661 0.882 0.588 CB 1.649 18 residues pruned to eliminate duplicates Z: 18 17.576 2.325 0.192 0.556 0.941 0.471 CB 1.547 18 residues pruned to eliminate duplicates Z: 18 17.677 2.335 0.222 0.550 0.882 0.529 CB 1.622 18 residues pruned to eliminate duplicates Z: 17 14.635 2.312 0.229 0.570 0.812 0.438 CB 1.482 17 residues pruned to eliminate duplicates Z: 18 14.169 2.264 0.191 0.540 0.824 0.529 CB 1.488 18 residues pruned to eliminate duplicates Z: 17 17.926 2.389 0.202 0.512 0.938 0.562 CB 1.646 17 residues pruned to eliminate duplicates Z: 19 16.873 2.263 0.186 0.565 0.944 0.556 CB 1.473 19 residues pruned to eliminate duplicates Z: 18 15.765 2.335 0.251 0.488 0.882 0.529 CB 1.501 18 residues pruned to eliminate duplicates Z: 17 13.612 2.358 0.162 0.448 0.812 0.625 CB 1.613 17 residues pruned to eliminate duplicates Z: 17 15.378 2.411 0.120 0.485 0.875 0.500 CB 1.652 17 residues pruned to eliminate duplicates Z: 18 18.253 2.317 0.149 0.599 0.941 0.706 CB 1.607 18 residues pruned to eliminate duplicates Z: 12 9.414 2.244 0.120 0.586 0.909 0.455 CB 1.145 12 residues pruned to eliminate duplicates Z: 15 16.656 2.099 0.406 0.685 0.929 0.571 CB 1.371 13 residues pruned to eliminate duplicates Z: 13 14.391 2.082 0.646 0.611 0.917 0.500 CB 1.191 13 residues pruned to eliminate duplicates Z: 14 12.238 2.134 0.190 0.620 0.923 0.538 CB 1.294 14 residues pruned to eliminate duplicates Z: 17 16.490 2.114 0.261 0.644 0.938 0.562 CB 1.442 14 residues pruned to eliminate duplicates Z: 12 16.309 2.105 0.335 0.754 0.909 0.545 CB 1.535 12 residues pruned to eliminate duplicates Z: 17 17.003 2.098 0.444 0.577 0.938 0.500 CB 1.390 17 residues pruned to eliminate duplicates Z: 18 17.860 2.123 0.399 0.578 0.941 0.471 CB 1.438 19 residues pruned to eliminate duplicates Z: 13 20.292 2.096 0.448 0.730 1.000 0.833 N 1.568 13 residues pruned to eliminate duplicates Z: 18 18.661 2.120 0.476 0.532 1.000 0.471 CB 1.402 18 residues pruned to eliminate duplicates Z: 14 18.978 2.157 0.393 0.651 1.000 0.769 N 1.521 14 residues pruned to eliminate duplicates Z: 15 21.792 2.096 0.494 0.736 1.000 0.714 N 1.506 17 residues pruned to eliminate duplicates Z: 14 17.614 2.133 0.328 0.652 1.000 0.538 CB 1.497 15 residues pruned to eliminate duplicates Z: 15 18.628 2.043 0.468 0.701 1.000 0.643 CB 1.383 14 residues pruned to eliminate duplicates Z: 12 20.505 2.086 0.536 0.758 1.000 0.545 CB 1.534 12 residues pruned to eliminate duplicates Z: 12 17.716 2.060 0.616 0.607 0.909 0.545 CB 1.595 19 residues pruned to eliminate duplicates Z: 11 20.782 2.112 0.649 0.764 1.000 0.400 CB 1.493 11 residues pruned to eliminate duplicates Z: 15 16.519 2.055 0.386 0.599 0.929 0.500 CB 1.518 15 residues pruned to eliminate duplicates Z: 12 12.748 2.101 0.423 0.650 0.909 0.364 CB 1.230 12 residues pruned to eliminate duplicates Z: 16 15.162 2.105 0.525 0.541 0.800 0.333 CB 1.464 16 residues pruned to eliminate duplicates Z: 17 15.537 2.260 0.414 0.480 0.875 0.438 CB 1.418 19 residues pruned to eliminate duplicates Z: 11 18.653 2.160 0.375 0.713 1.000 0.500 CB 1.638 11 residues pruned to eliminate duplicates Z: 17 16.799 2.283 0.388 0.508 0.938 0.438 CB 1.402 29 residues pruned to eliminate duplicates Z: 18 15.706 2.210 0.322 0.444 0.941 0.353 CB 1.469 18 residues pruned to eliminate duplicates Z: 26 16.199 2.118 0.240 0.486 0.840 0.360 CB 1.490 26 residues pruned to eliminate duplicates Z: 8 16.939 2.189 0.826 0.484 1.000 0.571 CB 1.628 7 residues pruned to eliminate duplicates Z: 8 13.857 2.154 0.577 0.545 1.000 0.286 CB 1.474 8 residues pruned to eliminate duplicates Z: 17 17.992 2.283 0.618 0.456 0.875 0.188 CB 1.455 18 residues pruned to eliminate duplicates Z: 10 16.710 1.934 0.747 0.782 1.000 0.667 N 1.286 11 residues pruned to eliminate duplicates Z: 10 16.251 2.000 0.705 0.733 0.889 0.444 N 1.450 10 residues pruned to eliminate duplicates Z: 9 15.541 2.001 0.712 0.848 0.875 0.750 N 1.360 9 residues pruned to eliminate duplicates Z: 39 19.988 2.160 0.360 0.474 0.842 0.474 CB 1.346 39 residues pruned to eliminate duplicates Z: 20 18.286 2.068 0.585 0.618 0.895 0.526 CB 1.280 20 residues pruned to eliminate duplicates Z: 9 16.296 2.002 0.870 0.811 0.875 0.500 N 1.342 9 residues pruned to eliminate duplicates Z: 26 14.375 2.057 0.298 0.572 0.840 0.400 CB 1.196 26 residues pruned to eliminate duplicates Z: 18 16.521 2.139 0.414 0.617 0.824 0.412 CB 1.441 18 residues pruned to eliminate duplicates Z: 20 17.142 2.110 0.470 0.591 0.842 0.526 CB 1.380 20 residues pruned to eliminate duplicates Z: 32 18.384 2.139 0.290 0.510 0.871 0.548 CB 1.360 32 residues pruned to eliminate duplicates Z: 30 12.883 2.177 0.081 0.372 0.862 0.379 CB 1.353 30 residues pruned to eliminate duplicates Z: 18 15.329 2.043 0.520 0.478 0.882 0.353 CB 1.387 18 residues pruned to eliminate duplicates Z: 37 17.051 2.139 0.240 0.412 0.889 0.417 CB 1.322 37 residues pruned to eliminate duplicates Z: 7 5.153 1.791 0.675 0.118 1.000 0.167 CB 1.134 7 residues pruned to eliminate duplicates Z: 35 15.065 2.127 0.250 0.409 0.824 0.500 CB 1.297 35 residues pruned to eliminate duplicates Z: 6 8.518 1.985 0.277 0.407 1.000 0.200 CB 1.657 6 residues pruned to eliminate duplicates Z: 20 11.808 2.113 0.402 0.373 0.737 0.474 CB 1.422 20 residues pruned to eliminate duplicates Z: 30 14.634 2.206 0.178 0.391 0.828 0.414 CB 1.418 30 residues pruned to eliminate duplicates Z: 21 11.196 2.046 0.323 0.448 0.800 0.450 CB 1.221 21 residues pruned to eliminate duplicates Z: 11 5.691 2.177 0.003 0.290 0.800 0.500 CB 1.303 11 residues pruned to eliminate duplicates Z: 39 22.056 2.165 0.414 0.498 0.842 0.605 CB 1.390 48 residues pruned to eliminate duplicates 91 residues left after pruning, divided into chains as follows: A: 18 B: 15 C: 19 D: 39 CC for partial structure against native data = 11.49 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.699, Connect. = 0.770 for dens.mod. cycle 1 = 0.300, Contrast = 0.789, Connect. = 0.790 for dens.mod. cycle 2 = 0.300, Contrast = 0.858, Connect. = 0.804 for dens.mod. cycle 3 = 0.300, Contrast = 0.855, Connect. = 0.806 for dens.mod. cycle 4 = 0.300, Contrast = 0.851, Connect. = 0.808 for dens.mod. cycle 5 = 0.300, Contrast = 0.845, Connect. = 0.809 for dens.mod. cycle 6 = 0.300, Contrast = 0.841, Connect. = 0.811 for dens.mod. cycle 7 = 0.300, Contrast = 0.836, Connect. = 0.812 for dens.mod. cycle 8 = 0.300, Contrast = 0.833, Connect. = 0.814 for dens.mod. cycle 9 = 0.300, Contrast = 0.829, Connect. = 0.815 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 933 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 206 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 12.310 2.103 0.216 0.392 0.864 0.545 CB 1.332 B: 18 13.367 2.324 0.090 0.554 0.824 0.412 CB 1.474 C: 17 17.527 2.377 0.168 0.594 0.875 0.500 CB 1.648 18 residues pruned to eliminate duplicates D: 20 9.125 2.076 0.145 0.293 0.842 0.421 CB 1.319 13 residues pruned to eliminate duplicates E: 18 19.070 2.286 0.128 0.640 1.000 0.588 CB 1.575 18 residues pruned to eliminate duplicates F: 9 22.205 2.087 0.850 0.880 1.000 0.625 N 1.473 G: 16 9.859 1.989 0.248 0.469 0.800 0.467 CB 1.322 20 residues pruned to eliminate duplicates H: 18 16.863 2.046 0.563 0.490 0.941 0.412 CB 1.372 18 residues pruned to eliminate duplicates I: 14 8.462 2.215 0.079 0.319 0.846 0.385 CB 1.416 13 residues pruned to eliminate duplicates J: 12 16.991 2.131 0.489 0.849 0.818 0.636 CB 1.463 K: 13 14.134 2.067 0.374 0.784 0.833 0.750 CB 1.343 L: 11 14.829 2.093 0.382 0.686 1.000 0.400 CB 1.368 12 residues pruned to eliminate duplicates M: 13 15.333 2.074 0.313 0.811 0.833 0.750 CB 1.487 13 residues pruned to eliminate duplicates N: 19 19.531 2.117 0.628 0.618 0.833 0.500 CB 1.434 19 residues pruned to eliminate duplicates O: 10 20.218 2.013 0.609 0.872 1.000 0.889 CB 1.517 9 residues pruned to eliminate duplicates P: 12 7.468 2.041 0.253 0.367 0.727 0.182 CB 1.396 11 residues pruned to eliminate duplicates Q: 15 12.898 1.854 0.349 0.795 1.000 0.571 CB 1.064 14 residues pruned to eliminate duplicates R: 12 6.305 1.946 0.458 0.418 0.636 0.545 CB 1.147 S: 7 7.612 1.977 0.132 0.670 1.000 0.833 CB 1.187 T: 29 14.160 2.232 0.152 0.439 0.821 0.429 CB 1.350 29 residues pruned to eliminate duplicates U: 11 8.254 2.245 -0.050 0.506 0.900 0.500 CB 1.351 11 residues pruned to eliminate duplicates V: 11 9.582 2.065 0.270 0.540 0.700 0.700 N 1.587 11 residues pruned to eliminate duplicates W: 10 18.968 2.130 0.367 0.849 1.000 1.000 N 1.611 10 residues pruned to eliminate duplicates X: 6 5.831 2.100 0.087 0.811 1.000 0.800 CB 0.871 6 residues pruned to eliminate duplicates 8 1.177 1.944 -0.372 0.395 0.857 0.714 CB 0.475 ? Y: 8 7.014 1.741 0.006 0.840 1.000 0.857 CB 1.129 Z: 6 3.665 1.425 0.284 0.724 1.000 0.400 N 0.732 6 residues pruned to eliminate duplicates Z: 10 4.671 2.007 0.081 0.458 0.778 0.778 CB 0.964 Z: 14 15.577 2.279 0.168 0.569 0.923 0.308 CB 1.646 14 residues pruned to eliminate duplicates Z: 8 4.112 1.772 0.679 0.257 0.571 0.286 CB 1.208 Z: 13 11.616 2.128 0.121 0.556 1.000 0.500 CB 1.331 10 residues pruned to eliminate duplicates Z: 12 6.579 1.846 0.110 0.836 0.818 0.545 CB 0.886 Z: 12 10.555 1.990 0.340 0.822 0.636 0.455 N 1.418 12 residues pruned to eliminate duplicates Z: 9 6.246 1.944 0.072 0.634 0.875 0.750 CB 1.069 Z: 12 10.401 1.885 0.215 0.919 1.000 0.909 CB 0.965 12 residues pruned to eliminate duplicates Z: 9 8.069 2.003 0.107 0.591 0.875 0.625 CB 1.347 Z: 7 5.096 1.909 0.476 0.404 0.667 0.500 N 1.225 7 residues pruned to eliminate duplicates Z: 18 19.334 2.340 0.244 0.591 0.882 0.529 CB 1.674 18 residues pruned to eliminate duplicates Z: 12 10.897 2.023 0.153 0.640 1.000 0.636 CB 1.235 12 residues pruned to eliminate duplicates Z: 18 15.636 2.278 0.152 0.600 0.824 0.529 CB 1.596 18 residues pruned to eliminate duplicates Z: 8 5.503 2.050 0.405 0.356 0.857 0.286 CB 0.983 Z: 18 12.489 2.343 0.115 0.515 0.706 0.412 CB 1.618 18 residues pruned to eliminate duplicates Z: 20 12.209 2.190 0.172 0.440 0.842 0.421 CB 1.379 20 residues pruned to eliminate duplicates Z: 13 14.677 2.072 0.369 0.861 0.917 0.833 CB 1.197 13 residues pruned to eliminate duplicates 6 1.306 1.437 -0.080 0.409 0.600 0.400 CB 0.810 ? Z: 6 4.355 2.225 -0.396 0.664 1.000 0.600 CB 1.245 4 residues pruned to eliminate duplicates Z: 12 18.859 2.098 0.449 0.731 1.000 0.545 CB 1.519 12 residues pruned to eliminate duplicates Z: 21 12.971 2.108 0.361 0.407 0.850 0.600 CB 1.310 21 residues pruned to eliminate duplicates Z: 9 2.580 1.710 -0.055 0.443 0.875 0.375 CB 0.684 9 residues pruned to eliminate duplicates Z: 37 23.290 2.183 0.456 0.534 0.861 0.611 CB 1.372 35 residues pruned to eliminate duplicates Z: 9 17.913 2.026 0.386 0.920 1.000 0.875 CB 1.588 9 residues pruned to eliminate duplicates Z: 7 7.904 1.913 0.095 0.874 1.000 0.833 CB 1.121 7 residues pruned to eliminate duplicates Z: 13 8.317 2.299 0.010 0.468 0.667 0.417 CB 1.602 13 residues pruned to eliminate duplicates Z: 15 15.774 2.150 0.535 0.547 0.929 0.500 CB 1.314 15 residues pruned to eliminate duplicates Z: 9 11.816 1.803 0.311 0.820 1.000 0.750 N 1.339 9 residues pruned to eliminate duplicates Z: 13 17.384 2.082 0.391 0.755 0.917 0.500 CB 1.507 12 residues pruned to eliminate duplicates Z: 6 14.530 1.957 0.654 0.707 1.000 0.400 O 1.664 7 residues pruned to eliminate duplicates Z: 17 9.616 1.724 0.519 0.472 0.938 0.500 CB 1.008 14 residues pruned to eliminate duplicates Z: 15 8.617 1.961 0.433 0.431 0.643 0.500 N 1.370 15 residues pruned to eliminate duplicates Z: 6 3.649 1.650 0.197 0.487 0.800 0.600 CB 1.047 5 residues pruned to eliminate duplicates Z: 10 17.798 2.181 0.494 0.783 1.000 0.778 CB 1.419 10 residues pruned to eliminate duplicates Z: 9 16.890 2.002 0.623 0.777 1.000 0.375 N 1.439 9 residues pruned to eliminate duplicates Z: 10 8.277 1.802 0.168 0.584 0.778 0.667 O 1.556 Z: 11 13.176 1.966 0.768 0.880 0.900 0.800 CB 0.965 11 residues pruned to eliminate duplicates Z: 19 14.347 2.205 0.089 0.566 0.833 0.500 CB 1.586 19 residues pruned to eliminate duplicates Z: 7 3.135 1.950 0.065 0.430 0.833 0.500 CB 0.795 7 residues pruned to eliminate duplicates Z: 7 2.769 1.657 0.197 0.557 0.667 0.500 CB 0.809 Z: 7 6.167 2.066 -0.064 0.654 0.833 0.667 CB 1.354 Z: 12 5.257 1.662 0.804 0.189 0.636 0.273 CB 1.206 Z: 9 10.523 1.972 0.216 0.808 0.875 0.750 CB 1.356 7 residues pruned to eliminate duplicates Z: 6 2.442 1.565 0.316 0.320 0.600 0.400 C 1.077 Z: 11 19.295 2.145 0.438 0.850 1.000 0.800 CB 1.465 13 residues pruned to eliminate duplicates Z: 13 20.287 2.024 0.469 0.827 1.000 0.833 CB 1.484 13 residues pruned to eliminate duplicates Z: 9 9.551 1.997 0.035 0.637 1.000 0.875 CB 1.437 9 residues pruned to eliminate duplicates Z: 9 5.174 1.814 0.299 0.393 0.750 0.500 CB 1.158 9 residues pruned to eliminate duplicates Z: 11 6.152 1.823 0.544 0.316 0.700 0.400 CB 1.211 11 residues pruned to eliminate duplicates Z: 17 18.577 2.229 0.455 0.484 0.938 0.562 CB 1.552 11 residues pruned to eliminate duplicates Z: 11 4.563 1.861 -0.060 0.422 0.900 0.300 CB 0.994 11 residues pruned to eliminate duplicates Z: 8 6.573 2.036 0.273 0.705 0.857 0.429 CB 0.928 8 residues pruned to eliminate duplicates Z: 13 4.766 1.626 0.330 0.392 0.750 0.333 CB 0.952 13 residues pruned to eliminate duplicates Z: 11 4.418 1.625 0.519 0.229 0.700 0.200 O 1.109 7 residues pruned to eliminate duplicates Z: 11 21.641 2.111 0.714 0.747 1.000 0.500 N 1.517 11 residues pruned to eliminate duplicates Z: 11 9.240 1.922 0.236 0.827 1.000 0.800 CB 0.927 23 residues pruned to eliminate duplicates Z: 12 10.264 2.134 0.329 0.355 0.727 0.364 N 1.753 12 residues pruned to eliminate duplicates Z: 7 2.369 1.340 0.146 0.434 0.833 0.500 CB 0.809 Z: 7 5.374 2.086 0.290 0.265 0.833 0.500 CB 1.278 Z: 9 6.672 1.641 0.359 0.448 1.000 0.500 CB 1.115 7 1.579 1.026 1.240 0.273 0.500 0.500 N 0.726 ? Z: 14 7.664 1.832 0.285 0.337 0.846 0.308 CB 1.275 Z: 13 3.740 1.935 0.151 0.396 0.750 0.333 CB 0.721 13 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 18.716 2.334 0.167 0.640 0.882 0.529 CB 1.656 17 residues pruned to eliminate duplicates Z: 8 4.580 1.793 0.215 0.403 0.857 0.571 CB 1.027 8 residues pruned to eliminate duplicates Z: 16 15.829 2.400 0.141 0.646 0.867 0.533 CB 1.502 16 residues pruned to eliminate duplicates Z: 18 16.004 2.349 0.235 0.553 0.824 0.412 CB 1.543 18 residues pruned to eliminate duplicates Z: 19 13.565 2.220 0.260 0.471 0.889 0.389 CB 1.325 19 residues pruned to eliminate duplicates Z: 20 13.093 2.241 0.088 0.584 0.789 0.526 CB 1.440 20 residues pruned to eliminate duplicates Z: 18 17.788 2.332 0.137 0.639 0.882 0.588 CB 1.618 18 residues pruned to eliminate duplicates Z: 19 16.287 2.300 0.148 0.568 0.889 0.444 CB 1.531 19 residues pruned to eliminate duplicates Z: 8 8.449 1.689 0.669 0.589 1.000 0.571 CB 1.041 8 residues pruned to eliminate duplicates Z: 19 14.701 2.276 0.122 0.585 0.833 0.500 CB 1.501 19 residues pruned to eliminate duplicates Z: 18 13.540 2.337 0.204 0.556 0.765 0.412 CB 1.446 18 residues pruned to eliminate duplicates Z: 17 15.182 2.420 0.228 0.472 0.812 0.500 CB 1.617 17 residues pruned to eliminate duplicates Z: 14 15.572 2.031 0.449 0.690 0.923 0.538 CB 1.336 14 residues pruned to eliminate duplicates Z: 11 14.011 2.087 0.277 0.751 0.900 0.800 N 1.476 11 residues pruned to eliminate duplicates Z: 14 14.569 2.173 0.201 0.713 0.923 0.538 CB 1.382 14 residues pruned to eliminate duplicates Z: 16 19.524 2.084 0.475 0.644 0.933 0.733 CB 1.536 11 residues pruned to eliminate duplicates Z: 12 22.338 2.151 0.549 0.843 1.000 0.727 CB 1.505 12 residues pruned to eliminate duplicates Z: 13 24.268 2.187 0.666 0.662 1.000 0.667 N 1.655 15 residues pruned to eliminate duplicates Z: 12 20.509 2.161 0.706 0.799 0.818 0.727 N 1.578 12 residues pruned to eliminate duplicates Z: 15 22.581 2.143 0.440 0.732 1.000 0.500 N 1.588 14 residues pruned to eliminate duplicates Z: 13 15.425 2.062 0.413 0.745 0.833 0.583 CB 1.473 13 residues pruned to eliminate duplicates Z: 15 21.459 2.167 0.458 0.707 1.000 0.714 CB 1.505 15 residues pruned to eliminate duplicates Z: 15 17.985 2.144 0.274 0.687 0.929 0.500 CB 1.597 15 residues pruned to eliminate duplicates Z: 14 21.335 2.223 0.470 0.698 1.000 0.615 CB 1.511 14 residues pruned to eliminate duplicates Z: 17 8.402 1.972 0.243 0.415 0.875 0.500 CB 1.071 17 residues pruned to eliminate duplicates Z: 15 5.572 1.854 0.384 0.342 0.714 0.357 CB 0.965 16 residues pruned to eliminate duplicates Z: 12 17.620 2.107 0.500 0.692 0.909 0.636 CB 1.551 12 residues pruned to eliminate duplicates Z: 10 17.764 2.154 0.374 0.783 1.000 0.444 CB 1.561 10 residues pruned to eliminate duplicates Z: 12 19.436 2.222 0.544 0.661 0.909 0.455 CB 1.619 20 residues pruned to eliminate duplicates Z: 14 15.978 2.066 0.392 0.700 0.846 0.692 CB 1.516 14 residues pruned to eliminate duplicates Z: 18 19.303 2.262 0.485 0.500 0.882 0.353 CB 1.580 18 residues pruned to eliminate duplicates Z: 19 17.024 2.197 0.468 0.522 0.944 0.556 CB 1.289 19 residues pruned to eliminate duplicates Z: 18 18.670 2.133 0.518 0.494 0.824 0.353 CB 1.708 18 residues pruned to eliminate duplicates Z: 19 18.147 2.221 0.337 0.531 0.889 0.389 CB 1.572 19 residues pruned to eliminate duplicates Z: 15 15.459 2.235 0.414 0.510 0.857 0.214 CB 1.510 15 residues pruned to eliminate duplicates Z: 19 15.675 2.175 0.382 0.424 0.944 0.333 CB 1.409 19 residues pruned to eliminate duplicates Z: 19 19.332 2.198 0.438 0.486 1.000 0.333 CB 1.463 19 residues pruned to eliminate duplicates Z: 19 15.188 2.236 0.355 0.541 0.889 0.389 CB 1.276 19 residues pruned to eliminate duplicates Z: 18 20.138 2.276 0.521 0.509 0.941 0.412 CB 1.486 18 residues pruned to eliminate duplicates Z: 18 15.777 2.211 0.560 0.450 0.882 0.353 CB 1.323 18 residues pruned to eliminate duplicates Z: 18 17.406 2.270 0.198 0.513 0.941 0.471 CB 1.629 18 residues pruned to eliminate duplicates Z: 20 16.202 2.115 0.297 0.607 0.895 0.632 CB 1.368 20 residues pruned to eliminate duplicates Z: 9 21.544 2.114 0.581 0.840 1.000 0.750 CB 1.700 9 residues pruned to eliminate duplicates Z: 40 19.356 2.153 0.238 0.517 0.821 0.513 CB 1.394 40 residues pruned to eliminate duplicates Z: 21 16.356 2.046 0.428 0.622 0.800 0.350 CB 1.395 21 residues pruned to eliminate duplicates Z: 19 21.823 2.173 0.475 0.662 0.944 0.667 CB 1.462 19 residues pruned to eliminate duplicates Z: 19 21.486 2.185 0.433 0.672 0.944 0.667 CB 1.461 19 residues pruned to eliminate duplicates Z: 10 19.211 2.002 0.798 0.844 1.000 0.667 N 1.323 10 residues pruned to eliminate duplicates Z: 20 18.005 2.148 0.524 0.628 0.789 0.579 CB 1.416 20 residues pruned to eliminate duplicates Z: 38 20.237 2.188 0.253 0.519 0.838 0.541 CB 1.420 38 residues pruned to eliminate duplicates Z: 40 20.948 2.181 0.305 0.484 0.897 0.513 CB 1.334 40 residues pruned to eliminate duplicates Z: 38 20.421 2.174 0.387 0.493 0.811 0.459 CB 1.384 38 residues pruned to eliminate duplicates Z: 11 8.467 2.099 0.193 0.478 0.900 0.400 CB 1.215 11 residues pruned to eliminate duplicates Z: 40 18.675 2.168 0.302 0.454 0.846 0.513 CB 1.313 40 residues pruned to eliminate duplicates Z: 31 16.712 2.104 0.459 0.518 0.800 0.533 CB 1.221 31 residues pruned to eliminate duplicates Z: 34 17.722 2.139 0.360 0.517 0.848 0.455 CB 1.230 34 residues pruned to eliminate duplicates Z: 20 19.811 2.155 0.541 0.565 0.842 0.684 CB 1.526 20 residues pruned to eliminate duplicates Z: 38 20.076 2.216 0.292 0.490 0.838 0.568 CB 1.390 38 residues pruned to eliminate duplicates Z: 8 8.675 1.871 0.380 0.397 0.857 0.429 CB 1.651 8 residues pruned to eliminate duplicates Z: 39 20.286 2.194 0.320 0.501 0.842 0.421 CB 1.348 39 residues pruned to eliminate duplicates Z: 11 11.326 2.280 0.273 0.527 0.900 0.600 CB 1.335 11 residues pruned to eliminate duplicates Z: 20 12.315 2.182 0.242 0.423 0.789 0.316 CB 1.430 20 residues pruned to eliminate duplicates Z: 12 5.905 2.216 -0.012 0.307 0.727 0.182 CB 1.386 12 residues pruned to eliminate duplicates Z: 21 10.117 2.157 0.156 0.360 0.850 0.500 CB 1.241 19 residues pruned to eliminate duplicates 92 residues left after pruning, divided into chains as follows: A: 18 B: 15 C: 18 D: 41 CC for partial structure against native data = 9.57 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.714, Connect. = 0.763 for dens.mod. cycle 1 = 0.300, Contrast = 0.831, Connect. = 0.787 for dens.mod. cycle 2 = 0.300, Contrast = 0.884, Connect. = 0.801 for dens.mod. cycle 3 = 0.300, Contrast = 0.879, Connect. = 0.803 for dens.mod. cycle 4 = 0.300, Contrast = 0.871, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.863, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.855, Connect. = 0.808 for dens.mod. cycle 7 = 0.300, Contrast = 0.849, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.843, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.838, Connect. = 0.812 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 921 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 201 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 20 9.296 2.090 0.130 0.433 0.789 0.526 CB 1.225 B: 9 21.878 2.270 0.707 0.891 0.875 0.750 N 1.640 C: 16 10.815 2.182 0.300 0.533 0.800 0.400 CB 1.192 D: 10 14.479 2.059 0.630 0.764 0.778 0.556 N 1.463 10 residues pruned to eliminate duplicates E: 16 16.572 2.171 0.268 0.667 0.933 0.800 CB 1.427 16 residues pruned to eliminate duplicates F: 12 6.846 2.003 0.539 0.233 0.909 0.364 CB 1.005 G: 18 12.500 2.026 0.405 0.417 0.941 0.412 CB 1.234 20 residues pruned to eliminate duplicates H: 11 3.730 1.822 0.023 0.355 0.800 0.400 CB 0.925 I: 10 20.478 2.080 0.518 0.857 1.000 0.889 N 1.592 9 residues pruned to eliminate duplicates J: 16 6.450 2.155 0.077 0.235 0.867 0.400 CB 1.126 16 residues pruned to eliminate duplicates K: 10 7.826 2.106 0.103 0.411 1.000 0.444 CB 1.233 L: 10 10.803 1.980 0.076 0.724 0.889 0.667 CB 1.553 M: 7 3.807 1.819 0.651 0.294 0.667 0.333 CB 0.978 7 residues pruned to eliminate duplicates N: 13 8.489 2.235 0.065 0.469 0.833 0.500 CB 1.274 13 residues pruned to eliminate duplicates O: 7 10.369 2.115 0.375 0.506 1.000 0.667 CB 1.447 P: 7 2.036 1.600 0.180 0.591 0.667 0.500 CB 0.605 Q: 19 12.361 2.030 0.392 0.569 0.833 0.389 CB 1.157 11 residues pruned to eliminate duplicates R: 12 14.067 1.808 0.712 0.867 1.000 0.727 CB 1.002 S: 8 7.550 1.957 0.103 0.565 1.000 0.714 CB 1.241 T: 13 10.507 2.061 0.478 0.491 0.833 0.500 CB 1.206 12 residues pruned to eliminate duplicates U: 14 10.327 2.264 0.293 0.578 0.846 0.538 CB 1.072 14 residues pruned to eliminate duplicates V: 13 6.839 1.967 0.379 0.398 0.833 0.500 CB 0.972 13 residues pruned to eliminate duplicates W: 11 12.872 1.918 0.385 0.841 0.900 0.900 N 1.269 11 residues pruned to eliminate duplicates X: 12 15.909 1.981 0.513 0.777 0.909 0.727 CB 1.379 10 residues pruned to eliminate duplicates Y: 14 11.284 1.998 0.171 0.738 0.846 0.615 CB 1.278 14 residues pruned to eliminate duplicates Z: 11 16.215 1.941 0.821 0.812 0.900 0.600 CB 1.229 11 residues pruned to eliminate duplicates Z: 19 9.267 2.067 0.003 0.468 0.889 0.556 CB 1.224 19 residues pruned to eliminate duplicates Z: 8 4.706 2.223 -0.121 0.626 1.000 0.571 CB 0.809 8 residues pruned to eliminate duplicates Z: 13 18.290 2.030 0.411 0.782 1.000 0.417 CB 1.438 12 residues pruned to eliminate duplicates Z: 6 5.968 1.853 0.005 0.577 1.000 0.400 N 1.331 6 residues pruned to eliminate duplicates Z: 13 16.849 1.971 0.533 0.755 0.917 0.417 CB 1.400 13 residues pruned to eliminate duplicates Z: 9 24.895 2.222 0.651 0.893 1.000 0.875 N 1.723 9 residues pruned to eliminate duplicates Z: 10 16.771 1.953 0.678 0.811 1.000 0.778 CB 1.301 18 residues pruned to eliminate duplicates Z: 7 3.584 1.853 -0.044 0.620 0.833 0.833 CB 0.885 Z: 17 14.814 2.166 0.155 0.570 0.938 0.438 CB 1.476 16 residues pruned to eliminate duplicates Z: 14 12.609 1.942 0.124 0.768 0.923 0.692 CB 1.370 14 residues pruned to eliminate duplicates Z: 8 5.194 2.073 0.127 0.469 0.714 0.714 CB 1.214 8 residues pruned to eliminate duplicates Z: 16 9.518 2.211 0.131 0.497 0.733 0.200 CB 1.344 16 residues pruned to eliminate duplicates Z: 18 13.344 2.058 0.391 0.616 0.824 0.588 CB 1.231 8 residues pruned to eliminate duplicates Z: 8 2.910 1.749 0.401 0.281 0.571 0.286 N 1.006 8 residues pruned to eliminate duplicates Z: 22 8.427 2.026 0.140 0.334 0.810 0.524 CB 1.180 22 residues pruned to eliminate duplicates Z: 9 19.979 2.155 0.708 0.872 1.000 1.000 CB 1.399 10 residues pruned to eliminate duplicates Z: 6 5.449 1.815 0.481 0.455 0.800 0.400 CB 1.187 6 residues pruned to eliminate duplicates Z: 6 5.579 2.064 0.671 0.427 0.600 0.400 CB 1.300 6 residues pruned to eliminate duplicates 6 1.334 1.536 0.130 0.109 0.600 0.600 N 0.941 ? Z: 18 16.927 2.134 0.393 0.651 0.882 0.529 CB 1.359 19 residues pruned to eliminate duplicates Z: 6 7.863 2.094 0.097 0.415 1.000 0.600 CB 1.673 7 residues pruned to eliminate duplicates Z: 9 3.257 1.735 0.601 0.721 0.875 0.750 CB 0.388 Z: 6 2.075 1.716 0.329 0.322 0.600 0.200 N 0.825 Z: 7 6.446 1.835 0.409 0.589 0.833 0.667 CB 1.122 7 residues pruned to eliminate duplicates Z: 10 3.023 1.642 0.167 0.224 0.667 0.222 CB 1.089 Z: 12 14.032 1.991 0.307 0.771 0.909 0.545 CB 1.407 12 residues pruned to eliminate duplicates Z: 16 8.682 1.980 0.412 0.484 0.733 0.467 CB 1.111 Z: 6 2.372 1.561 0.335 0.299 0.800 0.600 CB 0.796 Z: 6 2.792 1.463 0.443 0.478 0.800 0.600 CB 0.756 6 0.898 1.353 -0.175 0.436 1.000 0.400 CB 0.384 ? Z: 16 8.707 1.867 0.691 0.562 0.667 0.467 CB 1.006 16 residues pruned to eliminate duplicates Z: 19 8.616 2.047 0.302 0.471 0.722 0.278 CB 1.087 19 residues pruned to eliminate duplicates Z: 8 15.171 2.047 0.616 0.853 0.857 0.714 N 1.495 8 residues pruned to eliminate duplicates Z: 12 4.528 1.709 0.275 0.346 0.727 0.545 CB 1.019 12 residues pruned to eliminate duplicates Z: 13 12.209 1.785 0.636 0.704 0.833 0.667 CB 1.202 13 residues pruned to eliminate duplicates Z: 10 4.175 1.647 0.666 0.205 0.667 0.333 CB 1.078 Z: 14 12.882 1.776 0.541 0.864 0.923 0.846 N 1.037 12 residues pruned to eliminate duplicates Z: 7 4.368 1.652 0.536 0.121 0.833 0.333 C 1.358 6 residues pruned to eliminate duplicates Z: 11 8.355 1.825 0.245 0.578 0.900 0.400 CB 1.199 20 residues pruned to eliminate duplicates Z: 8 4.801 1.417 0.895 0.375 0.714 0.429 CB 1.081 8 1.790 1.389 0.325 0.360 0.714 0.571 CB 0.599 ? Using tripeptides from previous cycle as seeds Z: 17 16.049 2.103 0.212 0.616 1.000 0.438 CB 1.411 16 residues pruned to eliminate duplicates Z: 6 8.505 2.173 0.069 0.366 1.000 1.000 CB 1.892 6 residues pruned to eliminate duplicates Z: 15 13.687 2.215 0.152 0.578 0.929 0.500 CB 1.431 15 residues pruned to eliminate duplicates Z: 14 11.403 2.283 0.228 0.521 0.769 0.462 CB 1.436 14 residues pruned to eliminate duplicates Z: 14 14.488 2.295 0.389 0.575 0.846 0.385 CB 1.385 14 residues pruned to eliminate duplicates Z: 14 9.157 2.271 0.015 0.508 0.846 0.462 CB 1.291 14 residues pruned to eliminate duplicates Z: 15 12.609 2.300 0.180 0.606 0.857 0.571 CB 1.309 15 residues pruned to eliminate duplicates Z: 12 8.268 2.246 0.160 0.425 0.818 0.455 CB 1.265 12 residues pruned to eliminate duplicates Z: 15 11.427 2.262 0.195 0.559 0.929 0.500 CB 1.149 15 residues pruned to eliminate duplicates Z: 16 11.112 2.240 0.321 0.430 0.800 0.600 CB 1.303 16 residues pruned to eliminate duplicates Z: 15 12.117 2.271 0.409 0.435 0.857 0.357 CB 1.262 15 residues pruned to eliminate duplicates Z: 16 14.608 2.251 0.356 0.535 0.800 0.400 CB 1.492 17 residues pruned to eliminate duplicates Z: 10 6.349 1.442 0.400 0.493 0.889 0.444 CB 1.187 10 residues pruned to eliminate duplicates Z: 17 8.728 2.126 0.280 0.391 0.812 0.500 CB 1.107 17 residues pruned to eliminate duplicates Z: 19 11.944 2.063 0.506 0.393 0.778 0.389 CB 1.304 18 residues pruned to eliminate duplicates Z: 7 9.930 2.079 0.726 0.854 0.833 0.667 N 1.001 8 residues pruned to eliminate duplicates Z: 8 9.471 1.835 0.694 0.665 0.857 0.714 CB 1.153 8 residues pruned to eliminate duplicates Z: 6 7.420 2.103 0.681 0.676 0.800 0.400 CB 0.997 6 residues pruned to eliminate duplicates Z: 12 15.764 2.061 0.371 0.736 1.000 0.545 CB 1.361 12 residues pruned to eliminate duplicates Z: 12 17.018 2.021 0.551 0.742 1.000 0.636 N 1.318 13 residues pruned to eliminate duplicates Z: 17 12.562 1.729 0.539 0.779 0.938 0.500 N 0.984 13 residues pruned to eliminate duplicates Z: 12 15.194 1.909 0.452 0.796 0.909 0.727 N 1.404 12 residues pruned to eliminate duplicates Z: 19 9.470 1.782 0.292 0.564 0.833 0.556 CB 1.094 19 residues pruned to eliminate duplicates Z: 15 17.704 1.931 0.571 0.727 1.000 0.714 N 1.271 16 residues pruned to eliminate duplicates Z: 14 12.758 1.861 0.408 0.668 0.923 0.769 N 1.252 14 residues pruned to eliminate duplicates Z: 15 16.849 1.926 0.471 0.712 1.000 0.643 N 1.311 15 residues pruned to eliminate duplicates Z: 19 13.723 1.977 0.208 0.499 0.889 0.500 N 1.525 19 residues pruned to eliminate duplicates Z: 13 16.972 2.112 0.469 0.648 1.000 0.583 CB 1.375 13 residues pruned to eliminate duplicates Z: 9 11.466 2.007 0.368 0.664 0.875 0.625 CB 1.450 9 residues pruned to eliminate duplicates Z: 14 13.475 1.830 0.684 0.596 0.769 0.308 CB 1.438 14 residues pruned to eliminate duplicates Z: 19 16.615 2.075 0.467 0.470 0.889 0.333 CB 1.492 12 residues pruned to eliminate duplicates Z: 13 19.644 2.079 0.413 0.758 1.000 0.667 CB 1.535 20 residues pruned to eliminate duplicates Z: 12 16.556 2.094 0.322 0.726 0.909 0.455 CB 1.618 12 residues pruned to eliminate duplicates Z: 19 14.250 2.049 0.358 0.459 0.889 0.389 CB 1.417 19 residues pruned to eliminate duplicates Z: 22 13.850 2.010 0.211 0.571 0.952 0.476 CB 1.218 21 residues pruned to eliminate duplicates Z: 12 18.967 1.977 0.691 0.642 1.000 0.636 CB 1.498 12 residues pruned to eliminate duplicates Z: 17 18.105 2.141 0.480 0.531 1.000 0.562 CB 1.386 13 residues pruned to eliminate duplicates Z: 6 7.102 1.944 0.655 0.257 0.800 0.600 CB 1.629 5 residues pruned to eliminate duplicates Z: 6 16.912 2.324 0.723 0.722 1.000 0.600 CB 1.546 6 residues pruned to eliminate duplicates Z: 10 7.947 1.976 0.464 0.422 0.778 0.333 N 1.276 10 residues pruned to eliminate duplicates Z: 11 14.209 2.027 0.626 0.709 0.900 0.800 N 1.252 11 residues pruned to eliminate duplicates Z: 11 13.978 2.068 0.667 0.651 0.900 0.700 N 1.237 11 residues pruned to eliminate duplicates Z: 11 16.492 2.079 0.654 0.664 0.900 0.600 N 1.448 11 residues pruned to eliminate duplicates Z: 10 13.630 2.128 0.526 0.794 1.000 0.556 N 1.081 10 residues pruned to eliminate duplicates Z: 17 18.159 2.114 0.498 0.620 0.875 0.500 CB 1.463 18 residues pruned to eliminate duplicates Z: 19 17.205 2.108 0.555 0.668 0.778 0.556 CB 1.362 19 residues pruned to eliminate duplicates Z: 22 14.588 1.995 0.464 0.579 0.905 0.524 CB 1.117 22 residues pruned to eliminate duplicates Z: 18 12.369 2.048 0.471 0.636 0.824 0.471 CB 1.065 19 residues pruned to eliminate duplicates Z: 8 3.048 1.484 0.190 0.348 1.000 0.429 CB 0.770 5 residues pruned to eliminate duplicates Z: 6 2.357 1.349 0.376 0.100 0.800 0.200 CA 1.183 6 residues pruned to eliminate duplicates Z: 23 8.578 2.123 0.144 0.319 0.773 0.545 CB 1.190 23 residues pruned to eliminate duplicates Z: 7 5.836 1.824 0.293 0.396 0.833 0.667 O 1.353 7 residues pruned to eliminate duplicates Z: 15 9.423 2.061 0.263 0.419 0.857 0.571 CB 1.228 15 residues pruned to eliminate duplicates Z: 6 3.967 1.847 0.847 0.159 0.600 0.200 O 1.316 93 residues left after pruning, divided into chains as follows: A: 6 B: 18 C: 15 D: 19 E: 20 F: 15 CC for partial structure against native data = 9.75 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.745, Connect. = 0.762 for dens.mod. cycle 1 = 0.300, Contrast = 0.859, Connect. = 0.783 for dens.mod. cycle 2 = 0.300, Contrast = 0.910, Connect. = 0.796 for dens.mod. cycle 3 = 0.300, Contrast = 0.898, Connect. = 0.799 for dens.mod. cycle 4 = 0.300, Contrast = 0.889, Connect. = 0.801 for dens.mod. cycle 5 = 0.300, Contrast = 0.880, Connect. = 0.803 for dens.mod. cycle 6 = 0.300, Contrast = 0.872, Connect. = 0.805 for dens.mod. cycle 7 = 0.300, Contrast = 0.866, Connect. = 0.807 for dens.mod. cycle 8 = 0.300, Contrast = 0.859, Connect. = 0.808 for dens.mod. cycle 9 = 0.300, Contrast = 0.854, Connect. = 0.810 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 962 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 216 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 10.474 2.190 0.267 0.502 0.938 0.438 CB 1.004 B: 6 3.233 1.924 -0.052 0.374 0.800 0.400 CB 1.134 C: 13 10.084 2.056 0.216 0.644 0.750 0.583 CB 1.357 D: 11 7.375 2.111 0.454 0.392 0.900 0.400 CB 0.947 E: 17 9.628 2.010 0.036 0.532 0.875 0.625 CB 1.279 16 residues pruned to eliminate duplicates F: 15 11.125 1.898 0.394 0.469 0.786 0.643 N 1.476 G: 18 5.954 1.864 0.090 0.259 0.765 0.294 CB 1.225 18 residues pruned to eliminate duplicates H: 14 11.877 1.759 0.490 0.438 0.923 0.538 N 1.452 13 residues pruned to eliminate duplicates I: 17 9.450 2.030 0.243 0.519 0.812 0.500 CB 1.131 17 residues pruned to eliminate duplicates J: 21 13.989 1.916 0.453 0.580 0.850 0.600 CB 1.225 19 residues pruned to eliminate duplicates K: 12 18.091 1.944 0.621 0.807 1.000 0.636 CB 1.324 13 residues pruned to eliminate duplicates L: 13 15.526 2.019 0.311 0.768 0.833 0.583 CB 1.602 12 residues pruned to eliminate duplicates M: 13 7.980 2.330 0.074 0.519 0.667 0.417 CB 1.355 13 residues pruned to eliminate duplicates N: 8 6.963 1.984 0.308 0.480 0.714 0.429 CB 1.449 O: 13 20.025 2.090 0.473 0.714 1.000 0.667 CB 1.546 13 residues pruned to eliminate duplicates P: 9 13.845 1.881 1.061 0.855 0.875 0.750 N 1.065 9 residues pruned to eliminate duplicates Q: 8 2.897 2.080 0.316 0.387 0.714 0.286 CB 0.632 8 residues pruned to eliminate duplicates R: 7 9.843 1.969 0.831 0.830 1.000 0.500 CB 0.838 S: 12 16.538 1.976 0.360 0.751 1.000 0.455 N 1.484 12 residues pruned to eliminate duplicates T: 8 4.168 1.812 0.176 0.643 0.857 0.714 CB 0.755 U: 6 3.930 1.431 0.040 0.710 1.000 1.000 CB 0.976 V: 9 14.186 2.026 0.635 0.877 1.000 0.875 CB 1.100 7 residues pruned to eliminate duplicates W: 9 3.475 1.961 0.030 0.238 0.625 0.500 CB 1.317 X: 10 4.801 2.006 0.026 0.379 0.889 0.444 CB 0.996 10 residues pruned to eliminate duplicates Y: 12 10.025 1.865 0.550 0.649 0.727 0.636 O 1.251 12 residues pruned to eliminate duplicates Z: 9 8.345 1.996 0.456 0.807 0.875 0.750 CB 0.887 9 residues pruned to eliminate duplicates Z: 9 11.859 2.029 0.455 0.888 0.875 0.750 CB 1.170 Z: 16 5.865 2.072 0.058 0.352 0.733 0.267 CB 1.105 16 residues pruned to eliminate duplicates Z: 11 13.420 2.071 0.289 0.658 0.900 0.300 CB 1.526 11 residues pruned to eliminate duplicates Z: 7 6.206 1.874 0.247 0.837 0.833 0.833 CB 0.972 Z: 13 19.996 2.083 0.458 0.697 1.000 0.500 CB 1.587 13 residues pruned to eliminate duplicates Z: 12 19.554 2.049 0.551 0.798 1.000 0.727 CB 1.429 12 residues pruned to eliminate duplicates Z: 13 4.844 1.768 0.304 0.364 0.667 0.667 CB 1.053 8 residues pruned to eliminate duplicates Z: 14 6.029 1.561 0.210 0.441 0.923 0.615 CB 1.019 9 residues pruned to eliminate duplicates Z: 6 7.660 2.085 0.440 0.654 0.800 0.800 CB 1.236 6 residues pruned to eliminate duplicates Z: 9 12.305 2.001 0.370 0.832 0.875 0.625 N 1.362 9 residues pruned to eliminate duplicates Z: 17 14.061 2.263 0.178 0.565 0.875 0.500 CB 1.415 18 residues pruned to eliminate duplicates Z: 6 3.486 1.536 0.665 0.630 1.000 0.800 CB 0.540 Z: 11 8.717 1.866 0.232 0.575 0.800 0.600 CB 1.394 11 residues pruned to eliminate duplicates Z: 6 8.245 1.774 0.618 0.677 1.000 0.000 CB 1.091 6 residues pruned to eliminate duplicates Z: 15 16.525 2.100 0.371 0.560 0.929 0.571 CB 1.558 15 residues pruned to eliminate duplicates Z: 6 7.502 1.903 0.571 0.619 0.800 0.400 CB 1.253 6 residues pruned to eliminate duplicates Z: 11 5.000 1.606 0.519 0.481 0.900 0.700 CB 0.735 11 residues pruned to eliminate duplicates Z: 7 2.363 1.411 0.203 0.564 0.833 0.667 CB 0.641 Z: 13 4.426 1.756 -0.040 0.387 0.750 0.583 CB 1.140 13 residues pruned to eliminate duplicates Z: 7 6.312 1.966 -0.066 0.839 1.000 0.667 CB 1.048 6 residues pruned to eliminate duplicates Z: 11 9.493 2.380 -0.015 0.478 0.900 0.400 CB 1.454 11 residues pruned to eliminate duplicates Z: 13 12.769 1.930 0.837 0.700 0.833 0.417 N 1.040 12 residues pruned to eliminate duplicates Z: 11 6.614 1.956 0.071 0.272 0.900 0.600 CB 1.437 11 residues pruned to eliminate duplicates Z: 6 2.967 1.264 0.362 0.459 1.000 0.800 N 0.804 Z: 11 15.655 2.045 0.366 0.718 1.000 0.600 CB 1.455 11 residues pruned to eliminate duplicates Z: 14 8.215 1.957 0.204 0.442 0.923 0.538 CB 1.112 14 residues pruned to eliminate duplicates 6 1.107 1.206 0.359 0.291 0.600 0.400 N 0.637 ? Z: 9 7.754 1.716 0.310 0.801 1.000 0.625 CB 0.938 9 residues pruned to eliminate duplicates Z: 11 2.930 1.686 0.449 0.244 0.600 0.500 CB 0.849 Z: 19 6.858 1.878 0.201 0.284 0.833 0.389 CB 1.096 9 residues pruned to eliminate duplicates 6 1.143 1.410 -0.106 0.556 1.000 0.800 CB 0.384 ? Z: 10 5.400 1.915 -0.205 0.532 0.889 0.556 CB 1.288 10 residues pruned to eliminate duplicates Z: 12 5.447 1.955 0.012 0.508 0.727 0.364 CB 1.132 12 residues pruned to eliminate duplicates Z: 6 8.095 1.731 0.948 0.554 1.000 0.800 N 1.019 10 residues pruned to eliminate duplicates Z: 8 9.896 1.770 0.429 0.691 1.000 0.714 CB 1.242 8 residues pruned to eliminate duplicates 6 1.570 1.314 0.051 0.270 0.600 0.200 CB 1.101 ? 6 0.854 1.467 -0.278 0.337 0.800 0.600 CB 0.538 ? Z: 8 12.710 1.973 0.733 0.690 1.000 0.571 N 1.181 8 residues pruned to eliminate duplicates Z: 6 5.153 1.688 0.185 0.718 1.000 0.800 CB 0.946 Z: 7 4.520 1.424 0.680 0.457 0.833 0.333 CB 0.967 Z: 7 3.912 1.634 0.398 0.401 0.667 0.500 CB 1.164 7 residues pruned to eliminate duplicates Z: 6 4.746 1.401 0.430 0.670 0.800 0.600 N 1.133 Using tripeptides from previous cycle as seeds Z: 7 5.181 2.040 -0.109 0.371 0.833 0.833 CB 1.604 7 residues pruned to eliminate duplicates Z: 18 12.275 2.113 0.161 0.539 0.824 0.353 CB 1.418 26 residues pruned to eliminate duplicates Z: 7 6.560 1.681 0.885 0.371 0.833 0.500 CA 1.164 7 residues pruned to eliminate duplicates Z: 13 6.889 2.190 0.153 0.397 0.833 0.500 CB 1.053 13 residues pruned to eliminate duplicates Z: 13 6.523 2.189 0.326 0.311 0.833 0.500 CB 0.960 13 residues pruned to eliminate duplicates Z: 17 10.164 2.223 0.327 0.402 0.812 0.438 CB 1.175 17 residues pruned to eliminate duplicates Z: 16 10.931 2.289 0.277 0.404 0.867 0.467 CB 1.232 16 residues pruned to eliminate duplicates Z: 9 12.602 1.921 0.849 0.773 1.000 0.500 CB 0.985 11 residues pruned to eliminate duplicates Z: 7 15.072 2.021 1.141 0.834 0.833 0.833 CB 1.279 7 residues pruned to eliminate duplicates Z: 7 15.956 2.136 1.016 0.803 1.000 0.667 CB 1.161 8 residues pruned to eliminate duplicates Z: 15 14.736 1.737 0.655 0.828 0.929 0.786 N 1.111 6 residues pruned to eliminate duplicates Z: 15 15.031 1.708 0.613 0.776 0.929 0.786 CB 1.231 15 residues pruned to eliminate duplicates Z: 10 15.927 2.062 0.525 0.802 1.000 0.778 CB 1.297 10 residues pruned to eliminate duplicates Z: 7 16.062 2.136 0.620 0.739 1.000 0.667 N 1.529 7 residues pruned to eliminate duplicates Z: 9 14.159 2.051 0.495 0.781 1.000 1.000 CB 1.275 9 residues pruned to eliminate duplicates Z: 12 16.270 1.864 0.675 0.739 1.000 0.909 CB 1.268 12 residues pruned to eliminate duplicates Z: 13 13.511 1.792 0.442 0.689 1.000 0.750 CB 1.269 13 residues pruned to eliminate duplicates Z: 13 13.225 1.747 0.649 0.724 0.917 0.667 N 1.181 13 residues pruned to eliminate duplicates Z: 12 20.198 2.139 0.416 0.721 1.000 0.455 CB 1.646 12 residues pruned to eliminate duplicates Z: 7 8.274 1.967 0.288 0.605 0.833 0.500 O 1.448 7 residues pruned to eliminate duplicates Z: 12 25.455 2.169 0.547 0.842 1.000 0.818 CB 1.705 13 residues pruned to eliminate duplicates Z: 13 23.516 2.119 0.507 0.822 1.000 0.667 CB 1.608 13 residues pruned to eliminate duplicates Z: 10 19.642 2.110 0.547 0.662 1.000 0.667 CB 1.726 10 residues pruned to eliminate duplicates Z: 11 16.970 2.158 0.516 0.617 0.900 0.700 CB 1.631 11 residues pruned to eliminate duplicates Z: 16 17.177 2.145 0.363 0.549 0.867 0.400 CB 1.668 16 residues pruned to eliminate duplicates Z: 16 17.004 2.120 0.256 0.543 1.000 0.400 CB 1.582 16 residues pruned to eliminate duplicates Z: 18 19.216 2.191 0.271 0.498 1.000 0.412 CB 1.677 18 residues pruned to eliminate duplicates Z: 16 16.014 2.197 0.342 0.494 0.933 0.467 CB 1.511 16 residues pruned to eliminate duplicates Z: 18 16.961 2.194 0.372 0.475 0.882 0.529 CB 1.589 18 residues pruned to eliminate duplicates Z: 19 18.360 2.170 0.267 0.523 1.000 0.667 CB 1.539 19 residues pruned to eliminate duplicates Z: 21 14.396 2.074 0.336 0.472 0.850 0.500 CB 1.405 21 residues pruned to eliminate duplicates Z: 19 15.990 2.130 0.317 0.505 0.889 0.556 CB 1.504 19 residues pruned to eliminate duplicates Z: 19 18.959 2.094 0.339 0.530 0.944 0.556 CB 1.638 19 residues pruned to eliminate duplicates Z: 20 14.352 2.115 0.298 0.455 0.842 0.526 CB 1.491 20 residues pruned to eliminate duplicates Z: 20 16.391 2.072 0.437 0.480 0.895 0.526 CB 1.439 20 residues pruned to eliminate duplicates Z: 6 8.860 1.937 0.250 0.666 1.000 0.400 N 1.403 6 residues pruned to eliminate duplicates Z: 9 14.542 1.933 1.046 0.791 0.875 0.625 N 1.151 9 residues pruned to eliminate duplicates Z: 7 8.964 1.916 0.733 0.574 0.667 0.667 N 1.540 7 residues pruned to eliminate duplicates Z: 12 6.664 1.890 0.412 0.441 0.727 0.455 CB 1.100 Z: 9 17.347 2.060 0.942 0.753 0.875 0.625 CB 1.398 21 residues pruned to eliminate duplicates Z: 9 16.481 1.999 1.019 0.863 1.000 0.625 N 1.059 10 residues pruned to eliminate duplicates Z: 10 10.105 1.758 0.847 0.843 0.889 0.778 N 0.869 9 residues pruned to eliminate duplicates Z: 8 7.723 1.739 0.887 0.673 0.857 0.429 N 0.884 Z: 11 10.194 1.810 1.194 0.527 0.700 0.300 CB 1.129 19 residues pruned to eliminate duplicates Z: 17 16.461 1.957 0.505 0.608 0.938 0.625 CB 1.345 18 residues pruned to eliminate duplicates Z: 6 2.307 1.808 0.358 0.220 0.800 0.400 CB 0.729 6 residues pruned to eliminate duplicates Z: 12 9.428 1.871 0.309 0.549 0.818 0.545 CB 1.353 12 residues pruned to eliminate duplicates Z: 8 2.251 1.514 0.437 0.129 0.714 0.286 CB 0.870 8 residues pruned to eliminate duplicates Z: 13 11.659 1.868 0.289 0.546 1.000 0.750 CB 1.336 11 residues pruned to eliminate duplicates Z: 7 9.099 1.876 0.413 0.459 1.000 0.667 O 1.461 7 residues pruned to eliminate duplicates Z: 11 6.449 1.970 0.247 0.357 0.900 0.500 CB 1.076 12 residues pruned to eliminate duplicates Z: 7 2.900 1.692 0.490 0.307 0.500 0.333 O 1.163 7 residues pruned to eliminate duplicates Z: 11 5.396 1.947 0.464 0.343 0.800 0.500 CB 0.888 11 residues pruned to eliminate duplicates Z: 11 7.727 2.040 0.263 0.372 0.900 0.400 CB 1.209 11 residues pruned to eliminate duplicates 101 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 6 D: 17 E: 16 F: 13 G: 19 H: 17 CC for partial structure against native data = 13.59 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.677, Connect. = 0.769 for dens.mod. cycle 1 = 0.300, Contrast = 0.769, Connect. = 0.786 for dens.mod. cycle 2 = 0.300, Contrast = 0.854, Connect. = 0.802 for dens.mod. cycle 3 = 0.300, Contrast = 0.857, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.860, Connect. = 0.807 for dens.mod. cycle 5 = 0.300, Contrast = 0.859, Connect. = 0.808 for dens.mod. cycle 6 = 0.300, Contrast = 0.857, Connect. = 0.810 for dens.mod. cycle 7 = 0.300, Contrast = 0.853, Connect. = 0.811 for dens.mod. cycle 8 = 0.300, Contrast = 0.852, Connect. = 0.812 for dens.mod. cycle 9 = 0.300, Contrast = 0.848, Connect. = 0.813 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 933 peaks > 0.5 sigma used to seed fragment search Space for about 483 unique residues taking solvent into account 200 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 13.509 2.304 0.306 0.466 0.875 0.500 CB 1.327 B: 17 14.939 2.345 0.180 0.564 0.875 0.625 CB 1.450 16 residues pruned to eliminate duplicates C: 17 7.401 2.198 0.185 0.362 0.688 0.562 CB 1.199 D: 16 11.579 2.062 0.423 0.614 0.800 0.533 CB 1.144 E: 16 8.010 2.194 0.104 0.311 0.800 0.533 CB 1.315 17 residues pruned to eliminate duplicates F: 13 12.361 2.218 0.105 0.592 0.833 0.333 CB 1.600 13 residues pruned to eliminate duplicates G: 15 15.837 1.995 0.501 0.771 0.857 0.571 CB 1.297 H: 19 16.459 2.124 0.510 0.533 0.833 0.556 CB 1.405 16 residues pruned to eliminate duplicates I: 18 16.629 2.040 0.636 0.642 0.824 0.529 N 1.285 20 residues pruned to eliminate duplicates J: 19 13.337 2.226 0.296 0.478 0.833 0.500 CB 1.338 18 residues pruned to eliminate duplicates K: 17 9.037 2.226 0.077 0.364 0.812 0.562 CB 1.342 16 residues pruned to eliminate duplicates L: 11 5.839 2.048 0.378 0.295 0.900 0.400 CB 0.915 M: 17 10.217 2.179 0.331 0.473 0.750 0.500 CB 1.208 17 residues pruned to eliminate duplicates N: 13 14.384 2.180 0.346 0.719 0.917 0.583 CB 1.267 14 residues pruned to eliminate duplicates O: 17 18.848 2.432 0.229 0.611 0.875 0.438 CB 1.621 19 residues pruned to eliminate duplicates P: 9 4.611 2.058 0.173 0.563 0.750 0.750 CB 0.847 5 residues pruned to eliminate duplicates Q: 16 10.823 2.271 0.029 0.591 0.867 0.533 CB 1.265 16 residues pruned to eliminate duplicates R: 11 13.019 2.014 0.178 0.776 1.000 0.500 CB 1.360 11 residues pruned to eliminate duplicates S: 9 5.811 1.771 0.011 0.875 1.000 1.000 CB 0.834 T: 9 12.238 1.797 0.479 0.768 0.875 0.875 N 1.468 8 residues pruned to eliminate duplicates U: 16 16.251 2.363 0.192 0.540 1.000 0.733 CB 1.433 16 residues pruned to eliminate duplicates V: 15 17.601 1.992 0.538 0.825 0.929 0.643 N 1.248 W: 9 12.308 1.960 0.530 0.640 1.000 0.375 N 1.272 7 residues pruned to eliminate duplicates X: 6 4.945 1.979 -0.194 0.659 1.000 0.600 CB 1.196 Y: 14 15.594 2.104 0.402 0.670 0.923 0.538 CB 1.357 15 residues pruned to eliminate duplicates Z: 15 19.296 1.954 0.455 0.846 0.929 0.786 CB 1.451 17 residues pruned to eliminate duplicates Z: 6 6.553 1.858 0.446 0.609 0.800 0.600 CB 1.230 Z: 13 4.146 1.682 0.481 0.246 0.667 0.417 CB 0.966 Z: 7 4.742 2.009 0.001 0.537 1.000 0.667 CB 0.928 7 residues pruned to eliminate duplicates Z: 17 11.944 2.191 0.289 0.447 0.812 0.438 CB 1.374 17 residues pruned to eliminate duplicates Z: 13 5.298 1.721 0.455 0.625 0.833 0.667 CB 0.652 7 1.924 1.759 0.384 0.316 0.667 0.333 CB 0.593 ? Z: 18 12.919 2.002 0.176 0.657 0.824 0.588 CB 1.397 18 residues pruned to eliminate duplicates Z: 7 5.221 1.781 0.067 0.541 0.833 0.667 CB 1.294 Z: 15 11.142 2.055 0.162 0.632 0.857 0.500 CB 1.285 15 residues pruned to eliminate duplicates Z: 10 5.143 2.041 0.214 0.356 0.778 0.556 CB 1.039 10 residues pruned to eliminate duplicates Z: 15 11.773 2.347 0.160 0.478 0.857 0.571 CB 1.378 15 residues pruned to eliminate duplicates Z: 8 5.194 1.803 0.607 0.320 0.714 0.571 N 1.156 8 residues pruned to eliminate duplicates Z: 17 16.793 2.115 0.598 0.593 0.812 0.625 CB 1.399 17 residues pruned to eliminate duplicates Z: 19 15.493 2.030 0.724 0.543 0.778 0.556 CB 1.287 19 residues pruned to eliminate duplicates Z: 7 5.591 2.006 0.036 0.659 0.833 0.667 CB 1.137 7 residues pruned to eliminate duplicates Z: 9 12.426 1.848 0.486 0.792 0.875 0.500 CB 1.414 9 residues pruned to eliminate duplicates Z: 17 14.508 2.266 0.287 0.530 0.812 0.375 CB 1.486 17 residues pruned to eliminate duplicates Z: 19 15.532 2.082 0.557 0.658 0.722 0.556 CB 1.350 19 residues pruned to eliminate duplicates Z: 14 16.447 1.990 0.408 0.799 0.923 0.615 CB 1.358 14 residues pruned to eliminate duplicates Z: 8 12.536 2.341 0.220 0.578 0.857 0.429 CB 1.796 8 residues pruned to eliminate duplicates Z: 11 15.100 2.090 0.349 0.817 0.900 0.800 CB 1.428 11 residues pruned to eliminate duplicates Z: 7 6.992 1.802 0.400 0.500 1.000 0.833 CB 1.131 Z: 6 3.710 2.000 0.434 0.287 0.600 0.600 CB 1.226 Z: 8 3.861 1.518 0.502 0.336 0.857 0.571 N 0.893 12 residues pruned to eliminate duplicates Z: 6 8.295 2.180 0.197 0.817 1.000 0.400 CB 1.079 Z: 9 4.268 1.727 0.292 0.488 0.750 0.375 CB 0.912 7 residues pruned to eliminate duplicates Z: 13 10.234 1.981 0.337 0.752 0.917 0.667 CB 0.971 13 residues pruned to eliminate duplicates Z: 8 4.147 1.398 0.570 0.439 0.714 0.429 CB 1.064 Z: 12 10.015 1.924 0.235 0.718 0.818 0.545 N 1.274 12 residues pruned to eliminate duplicates Z: 18 17.527 2.062 0.257 0.713 0.882 0.471 CB 1.532 17 residues pruned to eliminate duplicates Z: 10 6.543 1.801 0.266 0.435 0.889 0.333 CB 1.150 7 residues pruned to eliminate duplicates Z: 10 7.189 1.625 0.388 0.803 0.889 0.667 N 0.918 10 residues pruned to eliminate duplicates Z: 7 8.053 1.895 0.340 0.575 0.833 0.500 CB 1.445 Z: 14 5.764 1.969 0.336 0.355 0.769 0.692 CB 0.924 19 residues pruned to eliminate duplicates Z: 14 7.887 1.791 0.578 0.607 0.538 0.462 CB 1.298 13 residues pruned to eliminate duplicates Z: 18 6.351 1.993 0.152 0.243 0.765 0.412 CB 1.181 18 residues pruned to eliminate duplicates Z: 9 5.531 1.831 0.113 0.443 0.875 0.750 CB 1.163 Z: 11 8.664 2.140 0.319 0.596 0.800 0.400 CB 1.107 Z: 7 10.993 1.888 0.317 0.831 1.000 0.833 CB 1.356 7 residues pruned to eliminate duplicates Z: 17 15.168 2.312 0.353 0.471 0.812 0.375 CB 1.537 17 residues pruned to eliminate duplicates Z: 6 5.752 1.958 0.251 0.424 0.800 0.600 CB 1.421 6 residues pruned to eliminate duplicates Z: 11 11.656 1.753 1.021 0.515 0.900 0.700 N 1.139 9 residues pruned to eliminate duplicates Z: 7 4.623 1.699 0.334 0.656 0.833 0.833 CB 0.864 Z: 7 3.893 1.562 0.364 0.358 0.667 0.333 CB 1.304 Z: 10 5.820 1.739 0.097 0.742 0.889 0.778 CB 0.921 10 residues pruned to eliminate duplicates Z: 8 14.856 2.355 0.425 0.598 0.857 0.429 CB 1.777 8 residues pruned to eliminate duplicates Z: 9 3.584 1.430 0.766 0.281 0.625 0.375 O 1.028 Z: 14 12.389 2.016 0.346 0.744 0.769 0.538 CB 1.324 14 residues pruned to eliminate duplicates Z: 8 3.408 1.507 0.312 0.365 0.714 0.429 CB 1.054 8 residues pruned to eliminate duplicates Z: 14 16.232 2.049 0.351 0.668 1.000 0.538 CB 1.392 14 residues pruned to eliminate duplicates Z: 8 3.335 1.471 0.706 0.441 0.571 0.571 CB 0.934 Z: 7 8.377 2.007 0.499 0.448 0.833 0.333 CB 1.438 7 residues pruned to eliminate duplicates Z: 9 3.700 1.572 0.242 0.394 0.750 0.375 CB 1.000 8 residues pruned to eliminate duplicates Z: 6 4.721 1.607 0.679 0.703 0.800 0.600 CB 0.813 Z: 7 5.011 1.970 -0.210 0.696 1.000 0.667 CB 1.100 Z: 17 14.496 1.808 0.732 0.829 0.938 0.688 CB 0.929 17 residues pruned to eliminate duplicates Z: 8 7.594 1.747 0.281 0.679 1.000 0.714 CB 1.087 Z: 6 4.269 1.779 -0.089 0.581 1.000 0.200 CB 1.089 Z: 15 19.657 1.939 0.364 0.809 1.000 0.643 CB 1.518 15 residues pruned to eliminate duplicates 6 1.369 1.613 0.225 0.100 0.400 0.400 CB 1.292 ? Z: 15 10.373 1.758 0.400 0.697 0.857 0.429 CB 1.097 19 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.320 1.697 0.181 0.295 0.800 0.400 CB 1.165 6 residues pruned to eliminate duplicates Z: 6 6.382 1.929 0.320 0.482 0.800 0.800 CB 1.427 7 residues pruned to eliminate duplicates Z: 6 5.625 1.738 0.698 0.222 0.800 0.800 N 1.476 6 residues pruned to eliminate duplicates Z: 7 6.545 1.907 0.462 0.259 0.833 0.167 N 1.516 7 residues pruned to eliminate duplicates Z: 16 14.846 2.353 0.113 0.605 0.867 0.533 CB 1.528 16 residues pruned to eliminate duplicates Z: 17 17.806 2.392 0.146 0.599 0.938 0.625 CB 1.576 17 residues pruned to eliminate duplicates Z: 17 19.256 2.362 0.261 0.597 0.875 0.500 CB 1.683 17 residues pruned to eliminate duplicates Z: 7 5.369 1.512 0.762 0.463 0.833 0.333 N 1.026 7 residues pruned to eliminate duplicates Z: 17 16.241 2.402 0.392 0.548 0.812 0.500 CB 1.426 17 residues pruned to eliminate duplicates Z: 16 14.915 2.409 0.274 0.500 0.933 0.467 CB 1.344 16 residues pruned to eliminate duplicates Z: 17 15.747 2.384 0.323 0.435 0.938 0.562 CB 1.424 17 residues pruned to eliminate duplicates Z: 6 4.103 1.615 0.305 0.366 0.800 0.800 N 1.257 6 residues pruned to eliminate duplicates Z: 17 11.188 2.313 0.317 0.458 0.750 0.500 CB 1.278 17 residues pruned to eliminate duplicates Z: 7 6.397 1.826 0.897 0.497 0.833 0.833 N 0.907 7 residues pruned to eliminate duplicates Z: 6 10.880 1.892 1.476 0.294 1.000 0.200 N 1.307 7 residues pruned to eliminate duplicates Z: 13 9.594 1.644 0.555 0.847 0.833 0.500 CB 0.965 13 residues pruned to eliminate duplicates Z: 9 7.772 1.858 0.185 0.506 0.875 0.625 CA 1.418 9 residues pruned to eliminate duplicates Z: 14 13.424 1.953 0.796 0.516 0.769 0.615 N 1.358 14 residues pruned to eliminate duplicates Z: 23 16.911 1.906 0.558 0.481 0.864 0.636 CB 1.433 23 residues pruned to eliminate duplicates Z: 20 14.775 1.932 0.592 0.599 0.737 0.526 CB 1.362 20 residues pruned to eliminate duplicates Z: 20 17.788 1.902 0.764 0.627 0.895 0.684 CB 1.206 20 residues pruned to eliminate duplicates Z: 16 18.577 2.010 0.755 0.680 0.800 0.667 N 1.440 16 residues pruned to eliminate duplicates Z: 18 18.234 1.905 0.699 0.560 0.882 0.588 CB 1.460 18 residues pruned to eliminate duplicates Z: 18 17.664 1.939 0.653 0.586 0.824 0.765 CB 1.494 18 residues pruned to eliminate duplicates Z: 16 21.484 2.019 0.782 0.705 0.867 0.800 N 1.477 16 residues pruned to eliminate duplicates Z: 15 20.434 2.086 0.398 0.834 0.929 0.929 N 1.512 15 residues pruned to eliminate duplicates Z: 7 5.338 1.874 0.150 0.429 0.833 0.833 CB 1.306 7 residues pruned to eliminate duplicates Z: 11 15.001 2.072 0.408 0.688 0.900 0.500 CB 1.521 11 residues pruned to eliminate duplicates Z: 11 12.105 2.069 0.191 0.681 0.900 0.400 CB 1.462 11 residues pruned to eliminate duplicates Z: 11 18.564 2.196 0.447 0.749 1.000 0.500 CB 1.478 11 residues pruned to eliminate duplicates Z: 26 13.473 2.004 0.234 0.500 0.840 0.320 CB 1.297 37 residues pruned to eliminate duplicates Z: 13 16.210 2.059 0.468 0.749 0.833 0.417 CB 1.488 13 residues pruned to eliminate duplicates Z: 13 11.529 1.897 0.316 0.581 1.000 0.583 CB 1.233 13 residues pruned to eliminate duplicates Z: 12 15.888 2.143 0.434 0.643 0.909 0.545 CB 1.500 12 residues pruned to eliminate duplicates Z: 11 15.441 2.186 0.352 0.759 1.000 0.600 CB 1.312 11 residues pruned to eliminate duplicates Z: 14 16.948 2.101 0.663 0.667 0.846 0.615 CB 1.362 13 residues pruned to eliminate duplicates Z: 13 20.128 2.199 0.475 0.809 1.000 0.750 CB 1.369 15 residues pruned to eliminate duplicates Z: 13 17.561 2.148 0.358 0.737 0.917 0.583 CB 1.533 13 residues pruned to eliminate duplicates Z: 9 11.624 1.791 0.686 0.658 0.875 0.625 N 1.343 9 residues pruned to eliminate duplicates Z: 6 6.898 1.901 0.795 0.823 1.000 0.400 N 0.683 6 residues pruned to eliminate duplicates Z: 19 17.567 2.062 0.592 0.579 0.889 0.611 CB 1.316 18 residues pruned to eliminate duplicates Z: 8 5.578 1.755 0.559 0.760 1.000 0.571 N 0.612 8 residues pruned to eliminate duplicates Z: 9 4.194 1.715 0.672 0.693 0.750 0.500 N 0.578 9 residues pruned to eliminate duplicates Z: 17 17.779 2.145 0.473 0.632 0.875 0.625 CB 1.420 17 residues pruned to eliminate duplicates Z: 18 16.203 2.097 0.329 0.640 0.882 0.647 N 1.401 19 residues pruned to eliminate duplicates Z: 6 3.517 1.734 0.024 0.247 0.800 0.400 O 1.483 6 residues pruned to eliminate duplicates Z: 18 18.458 2.142 0.515 0.583 0.941 0.647 CB 1.354 18 residues pruned to eliminate duplicates Z: 20 15.887 2.112 0.560 0.526 0.737 0.474 N 1.464 20 residues pruned to eliminate duplicates Z: 18 14.629 2.042 0.420 0.611 0.882 0.647 CB 1.248 18 residues pruned to eliminate duplicates Z: 18 18.051 2.134 0.566 0.571 0.882 0.647 CB 1.386 20 residues pruned to eliminate duplicates Z: 6 5.819 2.062 0.321 0.377 0.800 0.400 CB 1.362 6 residues pruned to eliminate duplicates Z: 10 6.559 2.168 0.198 0.321 0.778 0.556 CB 1.318 10 residues pruned to eliminate duplicates 87 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 16 D: 25 E: 17 F: 17 CC for partial structure against native data = 10.93 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 15 used as input for final density modification = 0.300, Contrast = 0.693, Connect. = 0.766 for dens.mod. cycle 1 = 0.300, Contrast = 0.796, Connect. = 0.788 for dens.mod. cycle 2 = 0.300, Contrast = 0.869, Connect. = 0.801 for dens.mod. cycle 3 = 0.300, Contrast = 0.869, Connect. = 0.804 for dens.mod. cycle 4 = 0.300, Contrast = 0.867, Connect. = 0.805 for dens.mod. cycle 5 = 0.300, Contrast = 0.862, Connect. = 0.807 for dens.mod. cycle 6 = 0.300, Contrast = 0.858, Connect. = 0.809 for dens.mod. cycle 7 = 0.300, Contrast = 0.855, Connect. = 0.810 for dens.mod. cycle 8 = 0.300, Contrast = 0.853, Connect. = 0.811 for dens.mod. cycle 9 = 0.300, Contrast = 0.851, Connect. = 0.812 for dens.mod. cycle 10 TimeTaking 152.78