++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:32:46 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: ./2prx-2.0-parrot-noncs/2prx-2.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./2prx-2.0-parrot-noncs/2prx-2.0-parrot-noncs.ins Phases from ./2prx-2.0-parrot-noncs/2prx-2.0-parrot-noncs.phi Native data from ./2prx-2.0-parrot-noncs/2prx-2.0-parrot-noncs.hkl Listing output to ./2prx-2.0-parrot-noncs/2prx-2.0-parrot-noncs.lst Phases output to ./2prx-2.0-parrot-noncs/2prx-2.0-parrot-noncs.phs Poly-Ala trace output to ./2prx-2.0-parrot-noncs/2prx-2.0-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 31 Allowed origin shift code: 11 19188 Reflections read from file ./2prx-2.0-parrot-noncs/2prx-2.0-parrot-noncs.phi 19188 Reflections read from file ./2prx-2.0-parrot-noncs/2prx-2.0-parrot-noncs.hkl 19188 Unique data, highest resolution = 2.000 Angstroms Anisotropic scaling: intensities multiplied by -0.000159h^2 -0.000159k^2 +0.000018l^2 +0.000000kl +0.000000hl -0.000159hk 31 Reflections with d > 2.200 and 0 in range 2.200 > d > 2.000 added Density sharpening factor set to 0.75 Fourier grid = 64 x 64 x 86 0.000 <= z <= 0.333 92 Point spherical net set up with radius 2.42A 32 Extra Fourier layers will be generated <|E^2-1|> = 0.470 ** -f missing ?? ** = 0.296, Contrast = 0.026, Connect. = 0.455 for dens.mod. cycle 1 = 0.297, Contrast = 0.070, Connect. = 0.452 for dens.mod. cycle 2 = 0.300, Contrast = 0.176, Connect. = 0.556 for dens.mod. cycle 3 = 0.300, Contrast = 0.284, Connect. = 0.632 for dens.mod. cycle 4 = 0.300, Contrast = 0.375, Connect. = 0.675 for dens.mod. cycle 5 = 0.300, Contrast = 0.437, Connect. = 0.702 for dens.mod. cycle 6 = 0.300, Contrast = 0.479, Connect. = 0.719 for dens.mod. cycle 7 = 0.300, Contrast = 0.509, Connect. = 0.730 for dens.mod. cycle 8 = 0.300, Contrast = 0.532, Connect. = 0.739 for dens.mod. cycle 9 = 0.300, Contrast = 0.551, Connect. = 0.746 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1472 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 220 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 4.059 1.607 0.134 0.557 0.800 0.400 CA 1.178 B: 13 10.931 1.516 0.689 0.905 1.000 0.833 CB 0.877 C: 13 10.369 1.663 0.645 0.461 1.000 0.583 CA 1.139 D: 17 7.996 1.555 0.424 0.496 0.812 0.625 CB 1.115 8 residues pruned to eliminate duplicates E: 10 13.206 1.779 0.609 0.772 1.000 0.667 CB 1.209 10 residues pruned to eliminate duplicates 7 1.734 1.259 0.568 0.445 1.000 0.833 CB 0.379 ? F: 7 5.662 1.473 0.366 0.718 0.833 0.833 CA 1.132 7 residues pruned to eliminate duplicates G: 6 4.851 1.492 0.347 0.590 1.000 0.800 CA 0.991 H: 7 4.966 1.544 0.157 0.598 1.000 0.667 CA 1.033 7 residues pruned to eliminate duplicates I: 10 7.743 1.663 0.223 0.827 1.000 0.778 CB 0.957 10 residues pruned to eliminate duplicates J: 9 4.481 1.443 0.525 0.424 0.750 0.625 CA 1.039 K: 17 13.258 1.601 0.684 0.902 1.000 0.875 CA 0.877 13 residues pruned to eliminate duplicates L: 7 3.145 1.514 0.758 0.865 0.833 0.833 CB 0.424 M: 6 2.111 1.340 0.385 0.461 0.800 0.600 N 0.662 N: 11 6.335 1.605 0.358 0.501 0.900 0.600 CA 1.020 6 residues pruned to eliminate duplicates O: 6 4.487 1.464 -0.067 0.687 1.000 1.000 CB 1.238 7 1.288 1.292 0.295 0.289 0.500 0.500 N 0.797 ? P: 6 5.873 1.705 0.486 0.701 1.000 0.800 CA 0.863 6 residues pruned to eliminate duplicates Q: 8 7.152 1.706 0.526 0.460 1.000 0.571 CB 1.082 R: 9 4.873 1.298 0.892 0.857 1.000 0.875 CB 0.517 8 residues pruned to eliminate duplicates S: 9 10.371 1.660 0.535 0.786 1.000 0.875 CA 1.119 9 residues pruned to eliminate duplicates T: 11 6.635 1.635 0.195 0.601 0.900 0.600 CA 1.084 11 residues pruned to eliminate duplicates U: 9 6.161 1.609 0.272 0.454 1.000 0.625 CB 1.116 12 residues pruned to eliminate duplicates V: 11 9.323 1.689 0.878 0.828 0.900 0.600 CB 0.778 W: 6 2.217 1.459 0.087 0.300 0.800 0.600 CB 0.977 X: 10 8.814 1.715 0.402 0.875 1.000 0.444 CB 0.888 8 residues pruned to eliminate duplicates Y: 13 9.401 1.634 0.551 0.871 1.000 0.667 CB 0.781 12 residues pruned to eliminate duplicates Z: 8 9.428 1.508 0.915 0.911 1.000 0.857 CA 0.875 10 residues pruned to eliminate duplicates Z: 8 3.664 1.369 0.512 0.562 0.857 0.571 CB 0.735 Z: 7 3.182 1.353 0.415 0.344 0.833 0.667 CB 0.964 Z: 7 6.808 1.669 0.462 0.825 1.000 1.000 CA 0.859 7 residues pruned to eliminate duplicates Z: 8 3.168 1.511 0.379 0.782 0.857 0.571 CB 0.523 7 residues pruned to eliminate duplicates Z: 6 5.255 1.377 0.670 0.583 1.000 0.800 CA 0.944 Z: 8 4.082 1.492 0.070 0.699 1.000 0.714 N 0.806 Z: 7 7.647 1.579 0.882 0.882 1.000 1.000 CB 0.760 7 residues pruned to eliminate duplicates Z: 9 12.116 1.891 0.615 0.895 1.000 1.000 CB 1.006 12 residues pruned to eliminate duplicates Z: 12 7.093 1.524 0.432 0.537 0.818 0.545 N 1.155 7 residues pruned to eliminate duplicates Z: 6 3.965 1.599 0.801 0.604 0.800 0.400 CB 0.697 Z: 10 8.549 1.604 0.497 0.865 1.000 0.889 CA 0.869 12 residues pruned to eliminate duplicates Z: 7 2.806 1.551 0.032 0.503 0.833 0.500 CB 0.856 Z: 13 4.820 1.525 0.322 0.387 0.917 0.667 CB 0.848 Z: 6 2.130 1.462 0.031 0.439 0.800 0.400 CA 0.841 Z: 7 4.082 1.446 0.544 0.547 1.000 0.667 CB 0.713 Z: 6 6.878 1.636 0.539 0.631 1.000 0.800 CA 1.080 6 residues pruned to eliminate duplicates Z: 13 11.682 1.623 0.517 0.640 1.000 0.750 CA 1.202 16 residues pruned to eliminate duplicates Z: 6 2.960 1.375 0.639 0.525 0.800 0.400 CB 0.716 Z: 7 4.223 1.269 0.319 0.521 1.000 0.500 CA 1.009 Z: 6 3.667 1.420 0.381 0.495 1.000 0.600 CA 0.841 6 residues pruned to eliminate duplicates Z: 15 12.711 1.761 1.003 0.898 1.000 0.643 CB 0.689 13 residues pruned to eliminate duplicates Z: 8 5.163 1.635 0.091 0.649 0.714 0.714 CA 1.334 8 residues pruned to eliminate duplicates Z: 6 2.322 1.311 0.034 0.491 0.800 0.800 CA 0.966 111 residues left after pruning, divided into chains as follows: A: 8 B: 11 C: 16 D: 8 E: 18 F: 13 G: 12 H: 6 I: 19 CC for partial structure against native data = 12.52 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.559, Connect. = 0.701 for dens.mod. cycle 1 = 0.300, Contrast = 0.614, Connect. = 0.715 for dens.mod. cycle 2 = 0.300, Contrast = 0.713, Connect. = 0.750 for dens.mod. cycle 3 = 0.300, Contrast = 0.734, Connect. = 0.755 for dens.mod. cycle 4 = 0.300, Contrast = 0.744, Connect. = 0.758 for dens.mod. cycle 5 = 0.300, Contrast = 0.748, Connect. = 0.761 for dens.mod. cycle 6 = 0.300, Contrast = 0.751, Connect. = 0.764 for dens.mod. cycle 7 = 0.300, Contrast = 0.753, Connect. = 0.766 for dens.mod. cycle 8 = 0.300, Contrast = 0.755, Connect. = 0.769 for dens.mod. cycle 9 = 0.300, Contrast = 0.756, Connect. = 0.770 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1455 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 190 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 10.340 2.054 0.017 0.577 1.000 0.714 O 1.736 B: 14 17.315 2.167 0.460 0.546 0.923 0.615 CB 1.573 C: 18 23.388 2.277 0.343 0.911 1.000 0.765 CB 1.314 D: 15 13.018 2.128 0.303 0.498 0.857 0.643 CB 1.468 15 residues pruned to eliminate duplicates E: 11 11.458 2.344 0.139 0.380 0.900 0.400 CA 1.712 F: 19 27.084 2.149 0.763 0.912 0.944 0.778 CA 1.264 G: 11 11.283 2.067 0.434 0.407 0.800 0.500 CA 1.659 8 residues pruned to eliminate duplicates H: 13 18.074 2.200 0.354 0.553 1.000 0.833 CB 1.664 13 residues pruned to eliminate duplicates I: 6 5.314 1.875 -0.126 0.448 1.000 0.800 CB 1.530 J: 14 18.832 2.239 0.303 0.908 1.000 0.692 CB 1.271 14 residues pruned to eliminate duplicates K: 15 13.755 2.109 0.322 0.574 0.857 0.714 CA 1.432 14 residues pruned to eliminate duplicates L: 15 11.336 2.245 0.056 0.465 0.929 0.500 CA 1.426 M: 22 22.160 2.019 0.405 0.888 1.000 0.667 CA 1.228 22 residues pruned to eliminate duplicates N: 10 12.229 2.328 0.225 0.522 0.778 0.667 CA 1.799 5 residues pruned to eliminate duplicates O: 20 30.827 2.107 0.830 0.932 0.947 0.684 CA 1.352 19 residues pruned to eliminate duplicates P: 22 29.319 2.122 0.920 0.885 0.905 0.714 CB 1.253 17 residues pruned to eliminate duplicates Q: 21 17.928 2.119 0.503 0.441 0.850 0.550 CA 1.574 20 residues pruned to eliminate duplicates R: 20 25.192 2.116 0.729 0.901 0.947 0.737 CA 1.190 20 residues pruned to eliminate duplicates S: 12 35.469 2.402 0.970 0.928 1.000 0.909 CA 1.583 14 residues pruned to eliminate duplicates T: 12 17.729 2.217 0.335 0.887 1.000 0.727 CB 1.301 12 residues pruned to eliminate duplicates U: 15 15.324 2.213 0.347 0.483 0.857 0.643 CA 1.630 15 residues pruned to eliminate duplicates V: 12 6.975 2.019 0.375 0.344 0.636 0.364 CB 1.410 12 residues pruned to eliminate duplicates W: 14 15.975 2.096 0.408 0.602 0.923 0.615 CA 1.476 15 residues pruned to eliminate duplicates X: 20 19.194 2.177 0.401 0.528 0.895 0.579 CA 1.569 20 residues pruned to eliminate duplicates Y: 10 7.497 1.923 0.144 0.393 0.778 0.444 CB 1.635 9 residues pruned to eliminate duplicates Z: 12 13.948 2.260 0.238 0.688 0.818 0.727 CA 1.547 12 residues pruned to eliminate duplicates Z: 21 27.058 2.209 0.444 0.914 1.000 0.800 CB 1.342 21 residues pruned to eliminate duplicates Z: 22 28.367 2.192 0.534 0.919 0.952 0.810 CB 1.362 23 residues pruned to eliminate duplicates Z: 14 16.859 2.048 0.490 0.805 0.846 0.615 CB 1.388 14 residues pruned to eliminate duplicates Z: 7 3.065 1.966 0.220 0.379 0.833 0.500 CB 0.712 6 residues pruned to eliminate duplicates Z: 18 33.745 2.274 0.981 0.931 0.941 0.706 CA 1.349 18 residues pruned to eliminate duplicates Z: 16 22.118 2.303 0.478 0.912 1.000 0.867 CB 1.188 16 residues pruned to eliminate duplicates Z: 16 23.287 2.220 0.662 0.914 1.000 0.733 CA 1.152 16 residues pruned to eliminate duplicates Z: 6 5.279 1.768 0.312 0.424 1.000 0.800 CB 1.102 Z: 20 27.533 2.245 0.615 0.911 0.947 0.789 CB 1.303 20 residues pruned to eliminate duplicates Z: 22 26.365 2.138 0.605 0.921 1.000 0.810 CB 1.180 22 residues pruned to eliminate duplicates Z: 14 15.320 2.077 0.666 0.434 0.923 0.538 CA 1.424 Z: 20 30.069 2.111 0.929 0.929 0.895 0.526 CA 1.325 20 residues pruned to eliminate duplicates Z: 21 19.202 2.105 0.345 0.886 0.950 0.900 CB 1.151 21 residues pruned to eliminate duplicates Z: 20 24.518 2.042 0.761 0.874 0.947 0.684 CA 1.202 20 residues pruned to eliminate duplicates Z: 7 9.277 1.963 0.087 0.685 1.000 0.667 C 1.498 Z: 12 10.166 2.109 0.148 0.403 0.909 0.636 CA 1.542 11 residues pruned to eliminate duplicates Z: 14 10.752 2.320 0.044 0.448 0.846 0.538 CA 1.535 14 residues pruned to eliminate duplicates Z: 13 10.759 2.104 0.469 0.355 0.833 0.583 CB 1.411 13 residues pruned to eliminate duplicates Z: 10 12.744 2.157 0.341 0.510 0.889 0.889 CB 1.635 10 residues pruned to eliminate duplicates Z: 21 30.627 2.185 0.857 0.909 0.950 0.500 CB 1.261 21 residues pruned to eliminate duplicates Z: 18 12.797 2.017 0.216 0.531 0.824 0.529 CA 1.491 18 residues pruned to eliminate duplicates Z: 21 33.797 2.203 0.824 0.934 1.000 0.700 CB 1.311 22 residues pruned to eliminate duplicates Z: 15 20.018 2.400 0.160 0.914 1.000 0.929 CB 1.358 15 residues pruned to eliminate duplicates Z: 12 11.231 2.225 0.590 0.348 0.818 0.455 CB 1.379 12 residues pruned to eliminate duplicates Z: 14 19.407 2.107 0.595 0.602 1.000 0.769 CA 1.453 14 residues pruned to eliminate duplicates Z: 6 2.293 1.791 -0.504 0.648 1.000 0.800 CB 1.005 4 residues pruned to eliminate duplicates Z: 6 7.061 1.940 0.219 0.548 1.000 0.400 CA 1.274 6 residues pruned to eliminate duplicates Z: 7 5.690 1.812 -0.047 0.704 0.833 0.667 C 1.341 7 residues pruned to eliminate duplicates Z: 7 20.207 2.162 0.725 0.689 1.000 0.833 CB 1.861 8 residues pruned to eliminate duplicates Z: 8 3.403 1.760 0.196 0.399 0.714 0.429 CA 0.952 Z: 9 8.881 1.876 0.513 0.570 0.750 0.625 O 1.379 9 residues pruned to eliminate duplicates Z: 17 21.832 2.215 0.640 0.887 0.938 0.562 CB 1.155 17 residues pruned to eliminate duplicates Z: 8 6.032 1.762 -0.176 0.724 1.000 0.857 CB 1.282 8 residues pruned to eliminate duplicates Z: 11 4.469 1.625 0.012 0.409 0.700 0.500 C 1.352 Z: 17 25.915 2.256 0.744 0.855 0.938 0.688 CB 1.297 17 residues pruned to eliminate duplicates Z: 20 33.633 2.074 1.015 0.919 1.000 0.579 CA 1.301 18 residues pruned to eliminate duplicates Z: 18 24.353 2.326 0.457 0.932 1.000 0.941 CB 1.217 18 residues pruned to eliminate duplicates Z: 21 30.303 2.174 0.952 0.921 0.900 0.450 CB 1.249 21 residues pruned to eliminate duplicates Z: 7 6.076 1.848 0.330 0.627 1.000 0.500 CA 0.896 Z: 12 14.573 2.211 0.273 0.539 1.000 0.636 CA 1.503 12 residues pruned to eliminate duplicates Z: 19 18.939 2.097 0.654 0.556 0.833 0.556 CA 1.463 19 residues pruned to eliminate duplicates Z: 21 17.921 2.044 0.285 0.508 0.950 0.600 CA 1.593 21 residues pruned to eliminate duplicates Z: 12 10.916 1.932 0.434 0.548 0.909 0.727 CB 1.247 12 residues pruned to eliminate duplicates Z: 6 5.094 1.813 -0.164 0.834 1.000 1.000 CB 1.126 6 residues pruned to eliminate duplicates Z: 14 14.069 2.080 0.576 0.554 0.769 0.692 CB 1.468 14 residues pruned to eliminate duplicates Z: 20 14.597 2.161 0.126 0.465 0.947 0.579 CA 1.506 21 residues pruned to eliminate duplicates Z: 12 12.661 2.139 0.527 0.448 1.000 0.545 CB 1.233 13 residues pruned to eliminate duplicates Z: 18 18.218 2.132 0.341 0.859 1.000 0.765 CB 1.137 18 residues pruned to eliminate duplicates Z: 8 7.703 2.137 -0.059 0.706 1.000 0.429 CA 1.200 7 residues pruned to eliminate duplicates Z: 7 4.370 1.750 0.495 0.476 1.000 0.667 CB 0.699 6 residues pruned to eliminate duplicates Z: 12 18.894 2.274 0.361 0.656 1.000 0.727 CB 1.592 13 residues pruned to eliminate duplicates Z: 6 4.324 1.809 0.003 0.592 1.000 0.400 CB 0.975 6 residues pruned to eliminate duplicates 6 1.965 1.697 0.137 0.297 0.600 0.400 CA 0.953 ? Z: 15 10.767 2.083 0.008 0.542 0.929 0.714 CA 1.417 15 residues pruned to eliminate duplicates Z: 13 15.716 2.099 0.466 0.636 0.917 0.750 CA 1.416 13 residues pruned to eliminate duplicates Z: 12 8.447 1.852 0.172 0.459 0.909 0.636 CA 1.346 10 residues pruned to eliminate duplicates Z: 13 13.112 2.291 0.311 0.397 0.917 0.667 CA 1.533 13 residues pruned to eliminate duplicates Z: 14 17.280 2.153 0.449 0.575 0.923 0.692 CB 1.548 14 residues pruned to eliminate duplicates Z: 14 12.362 1.790 0.857 0.423 0.846 0.385 CB 1.321 11 residues pruned to eliminate duplicates Z: 21 26.431 2.008 0.882 0.904 0.950 0.500 CA 1.173 19 residues pruned to eliminate duplicates Z: 7 3.448 1.713 0.077 0.498 0.667 0.333 CA 1.148 7 residues pruned to eliminate duplicates Z: 9 11.523 1.955 0.321 0.742 1.000 0.750 CA 1.270 9 residues pruned to eliminate duplicates Z: 9 12.648 1.877 0.456 0.548 1.000 0.750 CA 1.561 9 residues pruned to eliminate duplicates Z: 13 12.003 2.195 0.153 0.622 0.917 0.750 CA 1.332 13 residues pruned to eliminate duplicates Z: 16 9.843 1.986 0.232 0.365 0.867 0.333 CA 1.386 16 residues pruned to eliminate duplicates 6 1.101 1.285 0.019 0.672 1.000 0.800 CB 0.321 ? Z: 20 28.961 2.077 0.946 0.877 1.000 0.737 CA 1.193 20 residues pruned to eliminate duplicates Z: 20 23.287 2.084 0.716 0.910 1.000 0.895 CA 1.059 20 residues pruned to eliminate duplicates Z: 9 13.639 2.204 0.717 0.384 0.875 0.500 CA 1.648 9 residues pruned to eliminate duplicates Z: 6 5.944 2.166 -0.269 0.608 1.000 0.800 C 1.515 6 residues pruned to eliminate duplicates Z: 12 13.441 1.908 0.941 0.849 0.818 0.364 CB 0.992 11 residues pruned to eliminate duplicates Z: 20 26.239 2.291 0.332 0.923 1.000 0.842 CA 1.387 20 residues pruned to eliminate duplicates Z: 8 7.741 2.203 0.092 0.697 1.000 0.857 CA 1.016 8 residues pruned to eliminate duplicates Z: 12 14.867 1.985 0.526 0.583 1.000 0.636 CB 1.366 12 residues pruned to eliminate duplicates Z: 6 3.425 1.632 0.102 0.644 1.000 0.600 N 0.745 6 residues pruned to eliminate duplicates Z: 12 17.761 2.204 0.517 0.754 0.909 0.636 CB 1.405 12 residues pruned to eliminate duplicates Z: 7 5.132 1.961 0.049 0.702 1.000 0.667 CA 0.848 7 residues pruned to eliminate duplicates Z: 19 13.915 1.977 0.280 0.461 0.889 0.556 CB 1.518 19 residues pruned to eliminate duplicates Z: 10 16.370 2.123 0.869 0.872 1.000 0.556 CB 1.002 10 residues pruned to eliminate duplicates Z: 9 5.350 1.783 0.131 0.684 0.875 0.750 CA 0.905 9 residues pruned to eliminate duplicates Z: 12 14.425 1.937 0.715 0.786 1.000 0.455 CB 1.018 12 residues pruned to eliminate duplicates Z: 12 6.568 2.069 0.042 0.431 0.818 0.636 CA 1.206 12 residues pruned to eliminate duplicates Z: 8 7.747 2.037 0.020 0.579 1.000 0.286 CA 1.306 8 residues pruned to eliminate duplicates Z: 6 2.172 1.527 0.128 0.213 1.000 0.600 N 0.791 Z: 7 5.057 1.813 0.251 0.441 1.000 0.333 CB 0.967 6 residues pruned to eliminate duplicates Z: 8 7.671 1.724 0.631 0.655 1.000 0.571 N 0.893 Using tripeptides from previous cycle as seeds Z: 6 2.576 1.824 -0.026 0.158 0.800 0.400 CA 1.232 6 residues pruned to eliminate duplicates Z: 11 14.110 2.117 0.518 0.342 1.000 0.600 CB 1.648 13 residues pruned to eliminate duplicates Z: 6 3.294 1.531 0.513 0.298 0.600 0.400 CA 1.328 6 residues pruned to eliminate duplicates Z: 11 12.977 2.171 0.372 0.349 0.900 0.400 CA 1.803 11 residues pruned to eliminate duplicates Z: 11 12.468 2.333 0.284 0.342 0.900 0.600 CA 1.737 13 residues pruned to eliminate duplicates 6 1.806 1.544 0.222 0.241 1.000 0.400 CA 0.578 ? Z: 6 3.197 1.712 0.608 0.326 0.800 0.400 CA 0.786 6 residues pruned to eliminate duplicates Z: 11 11.517 2.171 0.336 0.450 1.000 0.600 CA 1.322 11 residues pruned to eliminate duplicates Z: 16 23.491 2.218 0.639 0.908 1.000 0.800 CA 1.185 16 residues pruned to eliminate duplicates Z: 19 25.899 2.214 0.772 0.858 0.889 0.833 CA 1.289 19 residues pruned to eliminate duplicates Z: 17 28.313 2.354 0.647 0.898 1.000 0.938 CA 1.305 17 residues pruned to eliminate duplicates Z: 19 33.756 2.193 0.822 0.893 1.000 0.667 CA 1.429 19 residues pruned to eliminate duplicates Z: 19 25.336 2.222 0.577 0.880 1.000 0.778 CA 1.235 19 residues pruned to eliminate duplicates Z: 18 31.286 2.287 0.821 0.942 1.000 0.882 CA 1.264 18 residues pruned to eliminate duplicates Z: 20 30.384 2.200 0.915 0.834 0.895 0.684 CA 1.387 20 residues pruned to eliminate duplicates Z: 17 27.798 2.354 0.626 0.867 1.000 0.500 CA 1.328 17 residues pruned to eliminate duplicates Z: 20 28.316 2.189 0.843 0.801 0.895 0.474 CA 1.383 20 residues pruned to eliminate duplicates Z: 19 35.281 2.206 1.021 0.911 1.000 0.500 CA 1.322 20 residues pruned to eliminate duplicates Z: 20 31.022 2.150 0.917 0.931 0.947 0.737 CA 1.274 20 residues pruned to eliminate duplicates Z: 20 32.624 2.200 0.933 0.778 0.947 0.526 CA 1.454 20 residues pruned to eliminate duplicates Z: 19 33.460 2.239 0.868 0.878 1.000 0.556 CA 1.368 21 residues pruned to eliminate duplicates Z: 20 30.389 2.171 0.799 0.930 0.947 0.632 CA 1.318 20 residues pruned to eliminate duplicates Z: 9 7.409 2.030 0.184 0.574 0.750 0.625 CA 1.352 9 residues pruned to eliminate duplicates 6 1.382 1.618 0.125 0.100 0.600 0.400 CA 0.943 ? Z: 6 5.829 1.717 0.533 0.387 1.000 0.400 CA 1.117 6 residues pruned to eliminate duplicates Z: 13 9.405 2.455 -0.101 0.451 0.833 0.417 CA 1.552 13 residues pruned to eliminate duplicates Z: 15 10.715 2.261 0.250 0.403 0.786 0.500 CA 1.428 15 residues pruned to eliminate duplicates Z: 20 18.196 2.156 0.315 0.473 0.947 0.579 CA 1.598 20 residues pruned to eliminate duplicates Z: 18 19.893 2.362 0.251 0.587 0.882 0.647 CA 1.703 20 residues pruned to eliminate duplicates Z: 6 7.544 2.071 0.387 0.407 1.000 0.800 CA 1.295 6 residues pruned to eliminate duplicates Z: 21 20.314 2.245 0.360 0.503 0.950 0.650 CA 1.562 20 residues pruned to eliminate duplicates Z: 6 2.980 1.543 0.120 0.395 0.800 0.200 CA 1.078 6 residues pruned to eliminate duplicates Z: 21 18.291 2.194 0.275 0.507 0.950 0.600 CA 1.527 21 residues pruned to eliminate duplicates Z: 21 14.004 2.166 0.268 0.498 0.800 0.500 CA 1.428 20 residues pruned to eliminate duplicates Z: 6 4.068 1.629 0.462 0.282 0.800 0.600 CA 1.221 6 residues pruned to eliminate duplicates Z: 15 10.818 2.135 0.372 0.315 0.857 0.500 CA 1.412 15 residues pruned to eliminate duplicates Z: 14 9.993 2.120 0.424 0.311 0.846 0.692 CA 1.339 14 residues pruned to eliminate duplicates Z: 14 15.237 2.261 0.586 0.352 0.923 0.615 CB 1.499 14 residues pruned to eliminate duplicates Z: 15 12.538 2.148 0.522 0.309 0.857 0.500 CA 1.478 15 residues pruned to eliminate duplicates Z: 13 10.783 2.182 0.422 0.338 0.917 0.667 CA 1.307 13 residues pruned to eliminate duplicates Z: 16 7.740 2.096 0.267 0.281 0.800 0.467 CA 1.204 13 residues pruned to eliminate duplicates Z: 6 4.481 1.784 0.311 0.389 0.800 0.600 CA 1.204 6 residues pruned to eliminate duplicates Z: 14 10.018 2.260 0.243 0.322 0.846 0.462 CA 1.422 14 residues pruned to eliminate duplicates Z: 14 10.682 2.200 0.316 0.307 0.923 0.692 CA 1.374 14 residues pruned to eliminate duplicates Z: 15 14.886 2.083 0.217 0.586 0.929 0.571 CA 1.556 15 residues pruned to eliminate duplicates Z: 14 16.888 2.257 0.417 0.569 0.846 0.692 CB 1.619 14 residues pruned to eliminate duplicates Z: 13 20.723 2.313 0.595 0.594 0.917 0.417 CA 1.617 14 residues pruned to eliminate duplicates Z: 6 2.908 1.693 0.463 0.372 1.000 0.800 CA 0.602 6 residues pruned to eliminate duplicates Z: 13 13.559 2.249 0.084 0.617 0.917 0.750 CA 1.568 13 residues pruned to eliminate duplicates Z: 14 19.215 2.166 0.357 0.609 1.000 0.769 CB 1.634 13 residues pruned to eliminate duplicates Z: 6 4.903 1.693 0.338 0.401 1.000 0.800 CA 1.075 6 residues pruned to eliminate duplicates Z: 13 16.287 2.292 0.239 0.636 0.917 0.667 CA 1.590 13 residues pruned to eliminate duplicates Z: 15 16.877 2.110 0.635 0.518 0.857 0.500 CB 1.498 15 residues pruned to eliminate duplicates Z: 7 3.160 1.369 0.351 0.276 1.000 0.667 N 0.899 7 residues pruned to eliminate duplicates Z: 11 5.600 1.667 0.109 0.340 0.900 0.400 CB 1.266 9 residues pruned to eliminate duplicates Z: 16 17.278 2.245 0.163 0.913 0.933 0.800 CB 1.297 16 residues pruned to eliminate duplicates Z: 20 30.397 2.262 0.703 0.886 1.000 0.789 CB 1.306 20 residues pruned to eliminate duplicates Z: 19 15.247 2.153 0.631 0.631 0.833 0.500 CA 1.086 19 residues pruned to eliminate duplicates Z: 17 24.421 2.359 0.478 0.870 0.938 0.812 CB 1.363 17 residues pruned to eliminate duplicates Z: 18 26.450 2.323 0.699 0.879 0.941 0.765 CB 1.252 18 residues pruned to eliminate duplicates Z: 22 26.304 2.147 0.698 0.787 0.952 0.714 CB 1.284 22 residues pruned to eliminate duplicates Z: 22 22.833 2.139 0.568 0.843 0.905 0.619 CA 1.223 22 residues pruned to eliminate duplicates Z: 17 23.997 2.339 0.511 0.835 0.938 0.625 CB 1.357 17 residues pruned to eliminate duplicates Z: 21 26.444 2.212 0.700 0.864 0.950 0.650 CA 1.213 21 residues pruned to eliminate duplicates Z: 16 31.546 2.446 0.789 0.906 0.933 0.733 CB 1.419 16 residues pruned to eliminate duplicates Z: 20 27.198 2.287 0.578 0.886 0.947 0.684 CB 1.316 20 residues pruned to eliminate duplicates Z: 20 37.723 2.337 0.983 0.877 0.947 0.684 CA 1.431 21 residues pruned to eliminate duplicates Z: 21 37.521 2.210 0.978 0.936 1.000 0.650 CB 1.337 21 residues pruned to eliminate duplicates Z: 21 24.817 2.233 0.647 0.840 0.850 0.550 CB 1.325 21 residues pruned to eliminate duplicates Z: 23 32.384 2.126 0.843 0.906 1.000 0.500 CB 1.253 23 residues pruned to eliminate duplicates Z: 20 39.986 2.282 1.077 0.882 1.000 0.684 CB 1.400 21 residues pruned to eliminate duplicates Z: 20 36.083 2.285 0.887 0.912 0.947 0.579 CB 1.435 20 residues pruned to eliminate duplicates 110 residues left after pruning, divided into chains as follows: A: 9 B: 19 C: 8 D: 32 E: 7 F: 15 G: 20 CC for partial structure against native data = 12.34 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.664, Connect. = 0.719 for dens.mod. cycle 1 = 0.300, Contrast = 0.717, Connect. = 0.733 for dens.mod. cycle 2 = 0.300, Contrast = 0.817, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.823, Connect. = 0.763 for dens.mod. cycle 4 = 0.300, Contrast = 0.823, Connect. = 0.765 for dens.mod. cycle 5 = 0.300, Contrast = 0.821, Connect. = 0.767 for dens.mod. cycle 6 = 0.300, Contrast = 0.819, Connect. = 0.769 for dens.mod. cycle 7 = 0.300, Contrast = 0.816, Connect. = 0.771 for dens.mod. cycle 8 = 0.300, Contrast = 0.814, Connect. = 0.773 for dens.mod. cycle 9 = 0.300, Contrast = 0.811, Connect. = 0.774 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1471 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 173 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 19.329 2.328 0.484 0.511 0.714 0.476 CA 1.690 B: 13 14.882 2.373 0.211 0.511 0.917 0.417 CA 1.613 C: 30 18.219 2.186 0.251 0.454 0.828 0.414 CA 1.567 23 residues pruned to eliminate duplicates D: 14 10.726 2.049 0.241 0.349 0.923 0.462 CB 1.493 E: 19 33.274 2.283 0.814 0.892 1.000 0.778 CA 1.361 F: 22 24.852 2.133 0.608 0.832 0.952 0.667 CA 1.246 G: 23 25.530 2.141 0.596 0.902 1.000 0.909 CA 1.137 23 residues pruned to eliminate duplicates H: 16 33.980 2.347 0.780 0.928 1.000 0.600 CA 1.470 16 residues pruned to eliminate duplicates I: 34 19.861 2.146 0.298 0.498 0.788 0.545 CA 1.579 29 residues pruned to eliminate duplicates J: 11 8.103 2.057 0.221 0.526 0.800 0.500 CB 1.243 11 residues pruned to eliminate duplicates K: 16 25.274 2.237 0.634 0.852 0.933 0.400 CB 1.415 16 residues pruned to eliminate duplicates L: 20 32.551 2.291 0.812 0.901 0.947 0.737 CA 1.356 20 residues pruned to eliminate duplicates M: 33 20.937 2.239 0.272 0.447 0.812 0.625 CA 1.690 34 residues pruned to eliminate duplicates N: 17 14.969 2.147 0.209 0.490 1.000 0.500 CA 1.456 13 residues pruned to eliminate duplicates O: 18 26.781 2.348 0.634 0.896 0.941 0.647 CA 1.289 18 residues pruned to eliminate duplicates P: 29 19.249 2.235 0.226 0.457 0.857 0.536 CA 1.619 29 residues pruned to eliminate duplicates Q: 22 34.249 2.210 0.847 0.913 0.952 0.524 CA 1.360 19 residues pruned to eliminate duplicates R: 32 17.434 2.137 0.282 0.429 0.774 0.452 CA 1.589 32 residues pruned to eliminate duplicates S: 18 9.936 2.054 0.196 0.435 0.706 0.529 CB 1.487 18 residues pruned to eliminate duplicates T: 23 26.439 2.291 0.671 0.495 0.864 0.455 CB 1.715 25 residues pruned to eliminate duplicates U: 11 14.196 2.402 0.063 0.651 1.000 0.800 CA 1.529 11 residues pruned to eliminate duplicates V: 23 16.709 2.176 0.444 0.432 0.818 0.409 CA 1.487 23 residues pruned to eliminate duplicates W: 19 29.192 2.323 0.540 0.934 1.000 0.611 CA 1.341 19 residues pruned to eliminate duplicates X: 16 11.009 2.108 0.082 0.552 0.933 0.467 CB 1.270 15 residues pruned to eliminate duplicates Y: 18 18.129 2.226 0.472 0.913 0.941 0.882 CA 1.009 18 residues pruned to eliminate duplicates Z: 21 25.542 2.283 0.514 0.877 0.950 0.800 CA 1.264 21 residues pruned to eliminate duplicates Z: 11 7.164 1.823 0.155 0.496 0.900 0.500 CB 1.200 10 residues pruned to eliminate duplicates Z: 14 12.045 1.936 0.777 0.433 0.846 0.692 CB 1.230 14 residues pruned to eliminate duplicates Z: 12 13.763 2.420 0.150 0.675 0.818 0.636 CA 1.551 14 residues pruned to eliminate duplicates Z: 24 26.181 2.069 0.557 0.912 0.957 0.609 CA 1.254 24 residues pruned to eliminate duplicates Z: 21 32.850 2.240 0.815 0.938 1.000 0.800 CA 1.256 22 residues pruned to eliminate duplicates Z: 36 18.617 2.068 0.358 0.463 0.771 0.457 CA 1.508 36 residues pruned to eliminate duplicates Z: 22 20.817 2.154 0.351 0.905 0.905 0.762 CA 1.228 22 residues pruned to eliminate duplicates Z: 9 7.685 2.009 -0.087 0.526 0.875 0.500 O 1.650 Z: 11 6.204 1.855 -0.044 0.428 0.900 0.700 CB 1.324 Z: 10 7.802 2.008 0.248 0.465 1.000 0.778 CB 1.075 Z: 24 40.776 2.095 1.082 0.936 1.000 0.304 CB 1.358 21 residues pruned to eliminate duplicates Z: 15 15.197 2.322 0.207 0.578 0.786 0.714 CB 1.710 14 residues pruned to eliminate duplicates Z: 23 17.654 2.089 0.143 0.887 0.955 0.773 CA 1.190 22 residues pruned to eliminate duplicates Z: 22 26.287 2.198 0.698 0.894 0.952 0.667 CA 1.158 22 residues pruned to eliminate duplicates Z: 20 26.004 2.245 0.499 0.912 1.000 0.789 CA 1.256 20 residues pruned to eliminate duplicates Z: 20 17.890 2.093 0.417 0.537 0.842 0.526 CA 1.586 20 residues pruned to eliminate duplicates Z: 10 11.187 1.854 0.485 0.627 0.889 0.667 CB 1.351 10 residues pruned to eliminate duplicates Z: 10 5.755 1.774 0.054 0.493 0.778 0.556 CB 1.328 8 residues pruned to eliminate duplicates Z: 14 23.054 2.298 0.521 0.896 1.000 0.769 CA 1.310 14 residues pruned to eliminate duplicates Z: 9 7.807 2.263 -0.264 0.516 0.875 0.625 CA 1.864 9 residues pruned to eliminate duplicates Z: 15 16.045 2.154 0.528 0.456 0.929 0.500 CB 1.468 15 residues pruned to eliminate duplicates Z: 20 13.922 2.189 0.424 0.393 0.842 0.421 CA 1.363 20 residues pruned to eliminate duplicates Z: 7 4.786 1.983 -0.103 0.738 0.833 0.667 CB 1.065 Z: 21 39.920 2.268 0.975 0.908 1.000 0.400 CA 1.416 21 residues pruned to eliminate duplicates Z: 7 5.211 1.972 0.517 0.552 0.667 0.500 CA 1.014 Z: 7 5.816 2.076 0.195 0.403 0.833 0.333 CA 1.271 7 residues pruned to eliminate duplicates Z: 39 29.845 2.103 0.578 0.662 0.921 0.632 CA 1.362 41 residues pruned to eliminate duplicates Z: 16 13.023 2.208 0.343 0.455 0.800 0.533 CB 1.485 16 residues pruned to eliminate duplicates Z: 22 38.950 2.195 0.966 0.922 1.000 0.476 CA 1.385 22 residues pruned to eliminate duplicates Z: 9 8.638 1.985 0.148 0.672 1.000 0.250 CA 1.144 7 residues pruned to eliminate duplicates Z: 11 21.865 2.063 0.963 0.903 1.000 0.600 CB 1.217 11 residues pruned to eliminate duplicates Z: 19 12.775 2.210 0.305 0.373 0.722 0.444 CB 1.657 20 residues pruned to eliminate duplicates Z: 23 36.274 2.119 0.943 0.932 0.955 0.364 CB 1.375 23 residues pruned to eliminate duplicates Z: 22 27.207 2.176 0.583 0.927 1.000 0.762 CA 1.208 22 residues pruned to eliminate duplicates Z: 24 23.138 2.152 0.496 0.513 0.913 0.478 CA 1.621 24 residues pruned to eliminate duplicates Z: 10 3.486 1.857 -0.166 0.493 0.667 0.556 C 1.134 6 residues pruned to eliminate duplicates Z: 9 5.206 1.761 -0.047 0.406 1.000 0.625 C 1.211 9 residues pruned to eliminate duplicates Z: 6 2.763 1.599 0.109 0.444 0.800 0.800 CB 0.922 Z: 20 13.611 1.947 0.234 0.435 0.947 0.474 CB 1.467 20 residues pruned to eliminate duplicates Z: 30 18.352 2.202 0.221 0.467 0.828 0.483 CA 1.583 30 residues pruned to eliminate duplicates Z: 21 27.181 2.307 0.689 0.923 0.950 0.600 CA 1.154 21 residues pruned to eliminate duplicates Z: 21 33.231 2.239 0.959 0.919 0.950 0.750 CA 1.258 23 residues pruned to eliminate duplicates Z: 10 5.207 1.577 0.272 0.463 0.889 0.667 N 1.010 19 residues pruned to eliminate duplicates Z: 16 13.517 2.170 0.112 0.505 0.933 0.467 CA 1.541 16 residues pruned to eliminate duplicates Z: 13 9.518 2.268 0.007 0.609 0.833 0.583 CA 1.302 12 residues pruned to eliminate duplicates Z: 22 31.023 2.209 0.790 0.911 1.000 0.762 CA 1.213 22 residues pruned to eliminate duplicates Z: 30 18.949 2.257 0.219 0.454 0.862 0.483 CA 1.555 30 residues pruned to eliminate duplicates Z: 14 17.400 2.295 0.435 0.544 0.923 0.538 CB 1.521 14 residues pruned to eliminate duplicates Z: 10 10.942 1.816 0.523 0.860 0.778 0.556 CB 1.246 10 residues pruned to eliminate duplicates Z: 8 5.019 1.784 0.017 0.569 1.000 0.286 CB 0.978 10 residues pruned to eliminate duplicates Z: 16 15.121 2.135 0.289 0.480 0.933 0.600 CA 1.552 16 residues pruned to eliminate duplicates Z: 21 32.287 2.276 0.743 0.913 0.950 0.700 CA 1.356 21 residues pruned to eliminate duplicates Z: 11 7.894 2.035 0.131 0.397 1.000 0.800 CB 1.209 10 residues pruned to eliminate duplicates Z: 10 12.810 2.020 0.990 0.842 0.556 0.333 CA 1.425 10 residues pruned to eliminate duplicates Z: 6 4.365 1.922 0.331 0.290 0.600 0.400 CA 1.611 Z: 25 32.568 2.075 0.918 0.836 0.958 0.333 CA 1.305 25 residues pruned to eliminate duplicates Z: 7 7.955 2.084 0.369 0.502 0.667 0.500 CA 1.706 7 residues pruned to eliminate duplicates Z: 12 23.229 2.112 0.990 0.878 1.000 0.545 CB 1.209 12 residues pruned to eliminate duplicates Z: 9 5.306 1.764 0.120 0.517 0.750 0.500 C 1.245 7 residues pruned to eliminate duplicates Z: 10 6.013 1.648 0.383 0.714 0.889 0.667 CB 0.815 10 residues pruned to eliminate duplicates Z: 12 5.305 1.829 0.187 0.364 0.909 0.727 CB 0.938 Z: 10 8.482 1.864 0.180 0.386 1.000 0.556 C 1.451 12 residues pruned to eliminate duplicates Z: 21 25.881 2.254 0.487 0.929 1.000 0.800 CA 1.208 21 residues pruned to eliminate duplicates Z: 16 16.215 2.303 0.031 0.936 1.000 1.000 CA 1.228 16 residues pruned to eliminate duplicates Z: 20 28.651 2.302 0.786 0.901 0.842 0.526 CA 1.355 20 residues pruned to eliminate duplicates Z: 12 8.718 2.261 0.028 0.394 0.909 0.455 CA 1.392 12 residues pruned to eliminate duplicates Z: 11 9.835 2.168 0.079 0.588 0.900 0.800 CA 1.357 11 residues pruned to eliminate duplicates Z: 9 9.688 2.157 0.342 0.763 0.750 0.375 CA 1.249 9 residues pruned to eliminate duplicates Z: 6 2.404 1.705 0.074 0.438 0.600 0.600 CA 1.043 6 residues pruned to eliminate duplicates Z: 7 4.342 1.632 0.309 0.372 0.833 0.500 CA 1.141 Z: 6 9.113 2.007 -0.081 0.794 1.000 0.800 CA 1.707 6 residues pruned to eliminate duplicates Z: 19 12.231 1.856 0.555 0.466 0.778 0.500 CB 1.329 14 residues pruned to eliminate duplicates Z: 27 15.941 1.954 0.540 0.394 0.808 0.423 CB 1.439 25 residues pruned to eliminate duplicates Z: 9 3.733 1.546 0.186 0.336 0.875 0.625 CA 0.983 Z: 6 2.301 1.633 0.200 0.100 0.800 0.600 CB 1.094 Z: 8 6.899 2.034 0.201 0.685 0.857 0.571 CA 1.051 8 residues pruned to eliminate duplicates Z: 6 2.486 1.773 -0.039 0.259 0.800 0.600 C 1.074 Z: 9 6.645 1.855 0.351 0.681 1.000 0.625 CA 0.794 9 residues pruned to eliminate duplicates Z: 6 7.379 1.509 0.734 0.654 1.000 0.400 CA 1.093 Z: 22 18.807 2.130 0.280 0.901 1.000 0.905 CA 1.075 22 residues pruned to eliminate duplicates Z: 17 33.484 2.270 0.923 0.881 1.000 0.750 CB 1.389 17 residues pruned to eliminate duplicates Z: 13 23.955 2.371 0.744 0.758 0.917 0.833 CA 1.451 13 residues pruned to eliminate duplicates Z: 8 6.235 2.139 0.139 0.246 1.000 0.286 CA 1.296 8 residues pruned to eliminate duplicates Z: 8 10.957 2.143 0.568 0.733 0.714 0.714 CA 1.399 8 residues pruned to eliminate duplicates Z: 8 6.042 1.862 0.021 0.698 1.000 0.714 N 1.003 8 residues pruned to eliminate duplicates Z: 9 14.985 1.917 0.835 0.660 1.000 0.625 CB 1.298 9 residues pruned to eliminate duplicates Z: 8 8.342 1.975 0.475 0.452 0.714 0.571 CB 1.592 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 5.691 1.560 0.738 0.315 1.000 0.600 O 1.151 6 residues pruned to eliminate duplicates Z: 20 34.565 2.357 0.785 0.917 1.000 0.684 CA 1.330 20 residues pruned to eliminate duplicates Z: 20 30.298 2.371 0.801 0.880 0.895 0.579 CA 1.319 20 residues pruned to eliminate duplicates Z: 21 25.907 2.298 0.584 0.823 0.950 0.650 CA 1.266 21 residues pruned to eliminate duplicates Z: 21 28.638 2.301 0.752 0.878 0.900 0.450 CA 1.281 21 residues pruned to eliminate duplicates Z: 21 28.452 2.318 0.689 0.842 0.900 0.500 CA 1.345 21 residues pruned to eliminate duplicates Z: 22 35.529 2.190 0.842 0.900 1.000 0.810 CA 1.373 22 residues pruned to eliminate duplicates Z: 21 34.688 2.317 0.867 0.849 0.950 0.450 CA 1.399 21 residues pruned to eliminate duplicates Z: 21 28.570 2.302 0.790 0.858 0.900 0.350 CA 1.268 21 residues pruned to eliminate duplicates Z: 23 34.728 2.216 0.879 0.862 0.909 0.455 CA 1.437 23 residues pruned to eliminate duplicates Z: 21 34.506 2.310 0.904 0.849 0.900 0.450 CA 1.446 21 residues pruned to eliminate duplicates Z: 22 33.527 2.221 0.953 0.852 0.952 0.571 CA 1.310 22 residues pruned to eliminate duplicates Z: 21 33.492 2.313 0.848 0.870 0.900 0.700 CA 1.421 21 residues pruned to eliminate duplicates Z: 20 35.434 2.402 0.827 0.885 0.947 0.526 CA 1.412 20 residues pruned to eliminate duplicates Z: 20 36.423 2.414 0.874 0.885 0.895 0.474 CA 1.490 20 residues pruned to eliminate duplicates Z: 21 36.338 2.310 0.961 0.828 0.950 0.500 CA 1.421 21 residues pruned to eliminate duplicates Z: 24 29.367 2.181 0.925 0.748 0.913 0.348 CA 1.281 24 residues pruned to eliminate duplicates Z: 6 2.479 1.511 0.898 0.298 0.600 0.200 C 0.807 6 residues pruned to eliminate duplicates Z: 8 4.383 1.881 0.297 0.636 0.857 0.286 CA 0.697 8 residues pruned to eliminate duplicates Z: 8 7.011 2.153 0.232 0.681 1.000 0.429 CA 0.847 8 residues pruned to eliminate duplicates Z: 7 4.320 2.114 -0.007 0.572 0.833 0.500 CA 0.940 7 residues pruned to eliminate duplicates Z: 8 3.660 1.886 0.214 0.549 0.714 0.429 CA 0.806 8 residues pruned to eliminate duplicates Z: 10 5.705 1.810 0.089 0.575 0.889 0.444 CA 1.010 10 residues pruned to eliminate duplicates Z: 10 4.676 1.886 0.035 0.498 0.778 0.444 CA 1.029 10 residues pruned to eliminate duplicates Z: 23 20.367 2.316 0.502 0.463 0.818 0.500 CA 1.584 25 residues pruned to eliminate duplicates Z: 25 16.331 2.224 0.285 0.457 0.792 0.500 CA 1.540 23 residues pruned to eliminate duplicates Z: 31 22.842 2.247 0.355 0.473 0.833 0.600 CA 1.688 31 residues pruned to eliminate duplicates Z: 19 18.496 2.431 0.274 0.506 0.833 0.556 CA 1.679 19 residues pruned to eliminate duplicates Z: 13 12.830 2.423 0.093 0.560 0.917 0.667 CA 1.439 13 residues pruned to eliminate duplicates Z: 7 10.132 2.463 0.022 0.527 1.000 0.500 CA 1.601 7 residues pruned to eliminate duplicates Z: 8 9.087 2.277 0.127 0.464 0.857 0.571 CA 1.620 8 residues pruned to eliminate duplicates Z: 22 17.948 2.354 0.183 0.498 0.857 0.429 CA 1.645 25 residues pruned to eliminate duplicates Z: 21 19.067 2.372 0.232 0.513 0.950 0.550 CA 1.516 21 residues pruned to eliminate duplicates Z: 23 16.609 2.327 0.322 0.447 0.727 0.545 CA 1.671 23 residues pruned to eliminate duplicates Z: 22 21.008 2.290 0.358 0.529 0.857 0.619 CA 1.672 26 residues pruned to eliminate duplicates Z: 18 22.497 2.222 0.629 0.555 0.882 0.588 CA 1.620 18 residues pruned to eliminate duplicates Z: 30 22.080 2.303 0.268 0.484 0.862 0.483 CA 1.654 29 residues pruned to eliminate duplicates Z: 15 14.202 2.271 0.133 0.351 0.929 0.429 CA 1.866 15 residues pruned to eliminate duplicates Z: 17 14.407 2.040 0.443 0.436 0.875 0.438 CB 1.494 17 residues pruned to eliminate duplicates Z: 22 15.670 2.215 0.349 0.337 0.857 0.381 CA 1.595 20 residues pruned to eliminate duplicates Z: 25 15.918 2.192 0.370 0.376 0.833 0.417 CA 1.482 25 residues pruned to eliminate duplicates Z: 11 13.883 2.210 0.650 0.354 0.800 0.200 CA 1.763 11 residues pruned to eliminate duplicates Z: 16 12.981 2.173 0.358 0.464 0.733 0.467 CB 1.607 21 residues pruned to eliminate duplicates Z: 6 2.655 1.567 0.469 0.401 0.600 0.200 CA 0.954 6 residues pruned to eliminate duplicates Z: 11 7.084 1.972 -0.017 0.493 0.800 0.700 CA 1.455 7 residues pruned to eliminate duplicates Z: 7 6.845 2.171 0.082 0.475 0.833 0.667 CB 1.463 7 residues pruned to eliminate duplicates Z: 8 3.917 1.912 -0.083 0.412 0.714 0.571 CB 1.297 8 residues pruned to eliminate duplicates Z: 9 5.916 1.966 0.053 0.477 0.750 0.500 CB 1.378 9 residues pruned to eliminate duplicates Z: 6 4.264 1.912 0.201 0.289 0.800 0.200 CB 1.316 5 residues pruned to eliminate duplicates Z: 6 3.448 1.555 0.279 0.274 0.800 0.400 CA 1.252 6 residues pruned to eliminate duplicates Z: 11 7.836 2.160 0.063 0.478 0.800 0.400 CB 1.379 11 residues pruned to eliminate duplicates Z: 12 10.597 2.003 0.382 0.357 1.000 0.727 CB 1.347 12 residues pruned to eliminate duplicates Z: 6 4.234 1.609 0.434 0.384 1.000 0.600 CA 0.928 6 residues pruned to eliminate duplicates Z: 16 15.921 2.251 0.311 0.513 0.933 0.400 CB 1.474 22 residues pruned to eliminate duplicates Z: 16 14.305 2.288 0.199 0.487 0.867 0.467 CA 1.574 16 residues pruned to eliminate duplicates Z: 16 15.075 2.276 0.324 0.506 0.867 0.667 CA 1.482 16 residues pruned to eliminate duplicates Z: 16 15.048 2.284 0.209 0.476 0.933 0.400 CA 1.545 16 residues pruned to eliminate duplicates Z: 16 16.491 2.231 0.302 0.504 1.000 0.400 CA 1.459 16 residues pruned to eliminate duplicates Z: 6 4.266 1.686 1.196 0.378 0.600 0.400 N 0.978 6 residues pruned to eliminate duplicates Z: 15 19.975 2.341 0.274 0.551 1.000 0.500 CA 1.704 15 residues pruned to eliminate duplicates Z: 22 27.695 2.183 0.641 0.919 1.000 0.762 CA 1.189 22 residues pruned to eliminate duplicates Z: 22 25.540 2.230 0.611 0.878 0.905 0.667 CA 1.244 22 residues pruned to eliminate duplicates Z: 19 26.259 2.282 0.641 0.859 0.944 0.722 CA 1.288 19 residues pruned to eliminate duplicates Z: 21 35.792 2.326 0.824 0.905 1.000 0.550 CA 1.342 21 residues pruned to eliminate duplicates Z: 32 31.563 2.259 0.557 0.743 0.968 0.613 CA 1.339 32 residues pruned to eliminate duplicates Z: 15 32.876 2.439 0.802 0.923 1.000 0.571 CA 1.405 15 residues pruned to eliminate duplicates Z: 22 26.905 2.222 0.680 0.866 0.952 0.619 CA 1.209 22 residues pruned to eliminate duplicates Z: 20 29.468 2.211 0.846 0.821 0.947 0.579 CA 1.324 20 residues pruned to eliminate duplicates Z: 21 30.228 2.329 0.947 0.883 0.850 0.550 CA 1.268 21 residues pruned to eliminate duplicates Z: 21 31.725 2.265 0.941 0.938 0.900 0.550 CA 1.247 21 residues pruned to eliminate duplicates Z: 22 37.066 2.218 1.107 0.916 0.905 0.476 CA 1.351 22 residues pruned to eliminate duplicates Z: 18 37.813 2.268 1.026 0.902 1.000 0.294 CB 1.424 19 residues pruned to eliminate duplicates Z: 21 35.946 2.254 1.060 0.925 0.900 0.300 CA 1.350 21 residues pruned to eliminate duplicates Z: 22 29.507 2.233 0.842 0.830 0.857 0.476 CA 1.373 22 residues pruned to eliminate duplicates Z: 22 39.888 2.236 1.044 0.904 1.000 0.381 CA 1.356 22 residues pruned to eliminate duplicates Z: 21 36.436 2.287 0.974 0.878 0.950 0.450 CA 1.379 21 residues pruned to eliminate duplicates Z: 22 35.480 2.226 0.988 0.881 0.952 0.333 CA 1.330 22 residues pruned to eliminate duplicates Z: 22 26.130 2.207 0.853 0.824 0.810 0.238 CA 1.301 22 residues pruned to eliminate duplicates 118 residues left after pruning, divided into chains as follows: A: 8 B: 22 C: 10 D: 33 E: 8 F: 37 CC for partial structure against native data = 13.73 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.679, Connect. = 0.725 for dens.mod. cycle 1 = 0.300, Contrast = 0.724, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.833, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.837, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.835, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.832, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.829, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.826, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.823, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.820, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1513 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 179 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 35 20.972 2.232 0.374 0.419 0.824 0.471 CA 1.549 B: 26 19.164 2.308 0.335 0.412 0.760 0.480 CA 1.795 26 residues pruned to eliminate duplicates C: 24 14.636 2.118 0.195 0.367 0.870 0.435 CA 1.599 23 residues pruned to eliminate duplicates D: 33 25.945 2.279 0.250 0.693 0.969 0.656 CA 1.393 E: 20 20.470 2.183 0.219 0.917 0.947 0.684 CA 1.315 19 residues pruned to eliminate duplicates F: 19 24.865 2.246 0.558 0.938 0.944 0.833 CA 1.233 20 residues pruned to eliminate duplicates G: 33 23.401 2.265 0.389 0.458 0.844 0.562 CA 1.626 33 residues pruned to eliminate duplicates H: 24 29.130 2.160 0.617 0.918 1.000 0.826 CA 1.226 I: 23 16.394 2.271 0.194 0.380 0.818 0.545 CA 1.791 23 residues pruned to eliminate duplicates J: 11 20.799 2.078 1.159 0.914 0.900 0.700 CA 1.152 8 residues pruned to eliminate duplicates K: 29 21.759 2.254 0.402 0.446 0.893 0.500 CA 1.540 29 residues pruned to eliminate duplicates L: 12 7.000 1.708 0.381 0.396 0.818 0.545 CB 1.221 M: 11 16.955 2.084 0.561 0.883 1.000 0.600 CA 1.191 11 residues pruned to eliminate duplicates N: 22 26.076 2.178 0.413 0.922 0.952 0.762 CA 1.365 22 residues pruned to eliminate duplicates O: 24 33.019 2.185 0.772 0.904 0.957 0.783 CA 1.324 24 residues pruned to eliminate duplicates P: 24 27.439 2.173 0.571 0.902 0.913 0.696 CA 1.309 24 residues pruned to eliminate duplicates Q: 13 10.012 1.987 0.459 0.505 0.833 0.583 CB 1.190 11 residues pruned to eliminate duplicates R: 21 22.744 2.149 0.368 0.920 1.000 0.850 CA 1.218 21 residues pruned to eliminate duplicates S: 21 25.096 2.171 0.687 0.893 0.850 0.550 CA 1.294 21 residues pruned to eliminate duplicates T: 7 5.756 1.939 -0.140 0.539 1.000 0.500 C 1.356 U: 13 9.204 2.076 0.650 0.377 0.583 0.333 CB 1.515 13 residues pruned to eliminate duplicates V: 25 24.096 2.066 0.658 0.869 0.917 0.583 CA 1.145 25 residues pruned to eliminate duplicates W: 36 16.200 2.163 0.252 0.442 0.714 0.429 CA 1.502 36 residues pruned to eliminate duplicates X: 20 16.599 2.104 0.253 0.486 1.000 0.474 CB 1.465 17 residues pruned to eliminate duplicates Y: 34 18.857 2.251 0.252 0.409 0.818 0.394 CA 1.567 35 residues pruned to eliminate duplicates Z: 17 18.773 2.126 0.630 0.881 0.750 0.562 CA 1.307 17 residues pruned to eliminate duplicates Z: 19 29.598 2.249 0.723 0.913 0.944 0.556 CA 1.350 19 residues pruned to eliminate duplicates Z: 7 12.384 2.047 0.267 0.798 1.000 0.833 CA 1.501 7 residues pruned to eliminate duplicates Z: 23 22.895 2.202 0.532 0.886 0.909 0.636 CA 1.148 23 residues pruned to eliminate duplicates Z: 25 28.345 2.103 0.698 0.874 0.917 0.792 CA 1.287 25 residues pruned to eliminate duplicates Z: 18 17.877 2.223 0.174 0.885 0.882 0.588 CA 1.360 18 residues pruned to eliminate duplicates Z: 18 24.173 1.956 0.955 0.875 0.941 0.588 CA 1.185 17 residues pruned to eliminate duplicates Z: 9 10.968 1.817 0.627 0.618 0.750 0.750 CB 1.565 13 residues pruned to eliminate duplicates Z: 24 36.409 2.190 0.752 0.912 1.000 0.652 CA 1.401 25 residues pruned to eliminate duplicates Z: 24 35.560 2.143 0.827 0.901 0.913 0.348 CA 1.481 24 residues pruned to eliminate duplicates Z: 31 30.818 2.263 0.525 0.705 0.933 0.667 CA 1.449 31 residues pruned to eliminate duplicates Z: 20 23.259 1.955 0.690 0.859 0.947 0.474 CA 1.255 20 residues pruned to eliminate duplicates Z: 15 15.194 1.965 0.359 0.876 0.929 0.714 CA 1.190 15 residues pruned to eliminate duplicates Z: 7 6.015 1.837 0.640 0.514 0.833 0.333 CA 0.965 Z: 14 20.476 2.132 0.721 0.911 1.000 0.615 CA 1.097 13 residues pruned to eliminate duplicates Z: 25 26.449 2.034 0.711 0.893 0.958 0.708 CA 1.162 24 residues pruned to eliminate duplicates Z: 12 10.527 2.036 0.326 0.347 0.818 0.455 CB 1.698 12 residues pruned to eliminate duplicates Z: 16 4.788 1.736 -0.051 0.358 0.733 0.400 CB 1.192 7 residues pruned to eliminate duplicates Z: 19 35.909 2.314 0.892 0.927 0.944 0.444 CB 1.434 19 residues pruned to eliminate duplicates Z: 34 20.631 2.162 0.346 0.448 0.879 0.424 CA 1.481 34 residues pruned to eliminate duplicates Z: 36 29.654 2.250 0.326 0.738 0.943 0.743 CA 1.440 38 residues pruned to eliminate duplicates Z: 8 6.976 1.970 0.149 0.445 1.000 0.714 CB 1.232 Z: 36 19.967 2.097 0.336 0.425 0.857 0.514 CA 1.519 36 residues pruned to eliminate duplicates Z: 35 19.246 2.163 0.331 0.464 0.794 0.559 CA 1.497 35 residues pruned to eliminate duplicates Z: 7 5.598 1.964 0.510 0.189 1.000 0.333 CB 1.118 Z: 22 27.592 2.222 0.525 0.931 1.000 0.714 CA 1.242 22 residues pruned to eliminate duplicates Z: 6 2.453 1.593 0.541 0.429 0.600 0.400 CB 0.802 Z: 7 6.436 2.005 0.453 0.391 0.833 0.833 CB 1.214 Z: 20 24.729 2.095 0.793 0.883 0.895 0.579 CA 1.221 20 residues pruned to eliminate duplicates Z: 34 20.541 2.243 0.230 0.420 0.879 0.455 CA 1.604 34 residues pruned to eliminate duplicates Z: 8 9.031 2.128 0.384 0.710 0.857 0.429 CA 1.118 7 residues pruned to eliminate duplicates Z: 22 25.498 2.102 0.781 0.919 0.905 0.762 CA 1.158 22 residues pruned to eliminate duplicates Z: 7 9.596 2.130 -0.019 0.679 1.000 0.833 CB 1.591 14 residues pruned to eliminate duplicates Z: 10 5.665 1.488 0.430 0.532 0.778 0.556 C 1.105 Z: 13 17.105 2.255 0.652 0.902 0.750 0.333 CB 1.260 13 residues pruned to eliminate duplicates Z: 19 24.353 2.176 0.401 0.924 1.000 0.722 CA 1.323 19 residues pruned to eliminate duplicates Z: 20 9.141 1.932 0.306 0.346 0.789 0.316 CA 1.244 20 residues pruned to eliminate duplicates Z: 7 4.143 1.883 -0.234 0.419 1.000 0.500 CB 1.276 Z: 20 20.824 2.174 0.417 0.513 0.895 0.579 CA 1.711 20 residues pruned to eliminate duplicates Z: 10 7.814 1.864 0.069 0.541 0.889 0.444 N 1.413 Z: 37 30.798 2.235 0.419 0.728 0.944 0.694 CA 1.395 37 residues pruned to eliminate duplicates Z: 28 17.888 2.295 0.215 0.365 0.852 0.444 CA 1.676 28 residues pruned to eliminate duplicates Z: 19 22.737 2.191 0.648 0.846 0.889 0.444 CA 1.240 19 residues pruned to eliminate duplicates Z: 23 36.952 2.216 0.931 0.892 0.955 0.364 CA 1.385 25 residues pruned to eliminate duplicates Z: 11 8.056 1.725 0.323 0.599 1.000 0.700 N 1.016 9 residues pruned to eliminate duplicates Z: 6 5.672 2.224 0.312 0.394 0.800 0.600 CA 1.217 6 residues pruned to eliminate duplicates Z: 20 24.260 2.080 0.928 0.933 0.842 0.632 CA 1.150 20 residues pruned to eliminate duplicates Z: 8 4.034 2.138 0.025 0.475 1.000 0.714 CB 0.714 4 residues pruned to eliminate duplicates Z: 21 12.144 2.247 0.202 0.450 0.700 0.500 CB 1.511 21 residues pruned to eliminate duplicates Z: 18 8.864 1.898 0.105 0.456 0.824 0.412 CB 1.301 30 residues pruned to eliminate duplicates Z: 25 29.920 2.127 0.742 0.912 0.958 0.667 CA 1.217 25 residues pruned to eliminate duplicates Z: 19 24.578 2.235 0.466 0.934 1.000 0.944 CA 1.233 19 residues pruned to eliminate duplicates Z: 6 2.147 1.651 0.381 0.335 0.800 0.400 CB 0.630 6 residues pruned to eliminate duplicates Z: 10 12.945 1.881 1.111 0.784 0.889 0.333 CA 0.953 10 residues pruned to eliminate duplicates Z: 14 19.868 2.070 0.924 0.834 0.769 0.231 CB 1.348 14 residues pruned to eliminate duplicates Z: 15 16.218 2.073 0.633 0.447 0.929 0.429 CB 1.457 15 residues pruned to eliminate duplicates Z: 19 16.601 2.392 0.259 0.428 0.833 0.500 CA 1.681 19 residues pruned to eliminate duplicates Z: 11 9.694 2.084 0.019 0.903 1.000 0.800 CB 1.029 11 residues pruned to eliminate duplicates Z: 6 3.220 1.223 0.112 0.587 1.000 0.600 CA 0.974 Z: 23 33.117 2.245 0.795 0.914 0.955 0.682 CA 1.298 23 residues pruned to eliminate duplicates Z: 16 10.831 2.284 0.219 0.287 0.800 0.400 CA 1.595 16 residues pruned to eliminate duplicates Z: 27 25.805 2.261 0.433 0.494 0.923 0.577 CA 1.703 28 residues pruned to eliminate duplicates Z: 9 5.622 1.889 0.000 0.685 0.750 0.625 CA 1.185 15 residues pruned to eliminate duplicates Z: 8 3.448 1.685 0.295 0.262 0.714 0.429 N 1.097 7 residues pruned to eliminate duplicates Z: 30 26.172 2.278 0.388 0.624 0.931 0.724 CA 1.468 30 residues pruned to eliminate duplicates Z: 7 7.705 2.223 0.245 0.519 0.833 0.667 CA 1.338 7 residues pruned to eliminate duplicates Z: 9 10.197 1.729 0.508 0.660 1.000 1.000 CA 1.192 9 residues pruned to eliminate duplicates Z: 17 9.899 1.855 0.373 0.393 0.812 0.625 CA 1.340 13 residues pruned to eliminate duplicates Z: 8 4.126 1.623 0.183 0.462 0.857 0.714 CB 0.985 Z: 29 21.686 2.335 0.305 0.474 0.857 0.536 CA 1.612 29 residues pruned to eliminate duplicates Z: 12 8.338 1.992 0.399 0.385 1.000 0.545 CB 1.020 11 residues pruned to eliminate duplicates Z: 6 2.222 1.563 -0.014 0.303 0.800 0.400 N 1.005 Z: 16 14.253 2.188 0.459 0.716 1.000 0.867 CA 0.949 16 residues pruned to eliminate duplicates Z: 9 13.251 2.099 0.689 0.681 1.000 0.750 CA 1.119 9 residues pruned to eliminate duplicates Z: 6 3.647 1.633 0.415 0.606 1.000 0.600 CB 0.638 6 residues pruned to eliminate duplicates Z: 6 2.782 1.485 0.072 0.293 0.800 0.400 N 1.232 Z: 7 2.838 1.974 -0.041 0.606 0.833 0.833 CB 0.664 Using tripeptides from previous cycle as seeds Z: 7 3.977 1.525 0.337 0.440 0.833 0.333 CB 1.016 5 residues pruned to eliminate duplicates Z: 25 31.715 2.124 0.921 0.908 0.958 0.792 CA 1.176 25 residues pruned to eliminate duplicates Z: 24 21.040 2.210 0.622 0.771 0.913 0.565 CA 1.054 24 residues pruned to eliminate duplicates Z: 24 24.617 2.188 0.688 0.844 0.957 0.696 CA 1.081 24 residues pruned to eliminate duplicates Z: 24 25.250 2.264 0.609 0.817 0.913 0.826 CA 1.202 24 residues pruned to eliminate duplicates Z: 24 25.352 2.168 0.573 0.841 0.957 0.696 CA 1.209 24 residues pruned to eliminate duplicates Z: 23 29.588 2.278 0.793 0.847 0.955 0.682 CA 1.201 23 residues pruned to eliminate duplicates Z: 48 35.555 2.244 0.372 0.692 0.936 0.617 CA 1.509 48 residues pruned to eliminate duplicates Z: 24 27.663 2.180 0.564 0.913 1.000 0.739 CA 1.198 24 residues pruned to eliminate duplicates Z: 15 27.670 2.381 0.826 0.860 0.929 0.429 CA 1.347 15 residues pruned to eliminate duplicates Z: 24 31.553 2.260 0.810 0.818 0.913 0.391 CA 1.336 25 residues pruned to eliminate duplicates Z: 24 32.138 2.128 0.806 0.911 0.957 0.652 CA 1.292 24 residues pruned to eliminate duplicates Z: 23 38.750 2.280 0.953 0.938 0.909 0.409 CA 1.419 23 residues pruned to eliminate duplicates Z: 24 25.063 2.166 0.652 0.832 0.870 0.391 CA 1.261 24 residues pruned to eliminate duplicates Z: 23 28.366 2.293 0.681 0.853 0.773 0.136 CA 1.501 23 residues pruned to eliminate duplicates Z: 26 30.405 2.132 0.934 0.834 0.800 0.200 CB 1.381 26 residues pruned to eliminate duplicates Z: 24 29.697 2.200 0.775 0.826 0.826 0.304 CA 1.447 24 residues pruned to eliminate duplicates Z: 24 35.694 2.219 0.865 0.864 0.913 0.174 CA 1.444 24 residues pruned to eliminate duplicates Z: 17 17.790 1.970 0.860 0.621 0.875 0.125 CA 1.238 17 residues pruned to eliminate duplicates Z: 60 42.816 2.209 0.630 0.721 0.864 0.475 CA 1.467 60 residues pruned to eliminate duplicates Z: 26 40.248 2.151 0.943 0.807 0.960 0.280 CB 1.535 26 residues pruned to eliminate duplicates Z: 6 3.043 1.651 0.364 0.262 1.000 0.200 CB 0.793 6 residues pruned to eliminate duplicates Z: 30 21.728 2.217 0.365 0.495 0.897 0.586 CA 1.494 30 residues pruned to eliminate duplicates Z: 34 22.119 2.335 0.232 0.436 0.879 0.545 CA 1.627 33 residues pruned to eliminate duplicates Z: 32 21.794 2.246 0.256 0.479 0.839 0.581 CA 1.690 31 residues pruned to eliminate duplicates Z: 29 18.355 2.229 0.298 0.389 0.857 0.429 CA 1.574 29 residues pruned to eliminate duplicates Z: 34 18.369 2.241 0.140 0.434 0.848 0.515 CA 1.580 34 residues pruned to eliminate duplicates Z: 29 24.936 2.292 0.401 0.528 0.857 0.464 CA 1.665 31 residues pruned to eliminate duplicates Z: 6 4.628 1.818 0.395 0.244 0.800 0.400 N 1.372 6 residues pruned to eliminate duplicates Z: 28 20.236 2.313 0.335 0.470 0.852 0.444 CA 1.526 28 residues pruned to eliminate duplicates Z: 25 22.117 2.347 0.405 0.416 0.875 0.417 CA 1.709 25 residues pruned to eliminate duplicates Z: 26 16.149 2.269 0.297 0.323 0.800 0.400 CA 1.667 26 residues pruned to eliminate duplicates Z: 35 18.629 2.192 0.264 0.375 0.882 0.559 CA 1.493 35 residues pruned to eliminate duplicates Z: 33 16.414 2.305 0.128 0.392 0.812 0.500 CA 1.540 33 residues pruned to eliminate duplicates Z: 21 24.186 2.385 0.480 0.472 0.900 0.450 CA 1.752 21 residues pruned to eliminate duplicates Z: 7 12.737 2.288 0.519 0.437 0.833 0.500 CA 1.916 7 residues pruned to eliminate duplicates Z: 31 20.930 2.248 0.244 0.466 0.867 0.533 CA 1.632 31 residues pruned to eliminate duplicates Z: 34 23.012 2.306 0.269 0.404 0.909 0.455 CA 1.665 33 residues pruned to eliminate duplicates Z: 22 18.747 2.336 0.341 0.514 0.857 0.571 CA 1.502 22 residues pruned to eliminate duplicates Z: 27 21.223 2.375 0.285 0.464 0.846 0.500 CA 1.672 27 residues pruned to eliminate duplicates Z: 36 19.010 2.239 0.211 0.461 0.857 0.486 CA 1.440 36 residues pruned to eliminate duplicates Z: 33 19.294 2.296 0.385 0.399 0.781 0.406 CA 1.526 33 residues pruned to eliminate duplicates Z: 36 18.353 2.226 0.329 0.369 0.771 0.371 CA 1.566 33 residues pruned to eliminate duplicates Z: 6 2.815 1.595 -0.172 0.378 1.000 0.800 CB 1.086 6 residues pruned to eliminate duplicates Z: 6 5.931 1.925 0.313 0.499 1.000 0.400 CB 1.050 6 residues pruned to eliminate duplicates Z: 10 5.626 2.089 0.051 0.338 1.000 0.556 CB 1.019 10 residues pruned to eliminate duplicates Z: 32 28.426 2.341 0.373 0.660 0.935 0.677 CB 1.464 32 residues pruned to eliminate duplicates Z: 33 27.663 2.346 0.223 0.655 0.969 0.562 CB 1.523 33 residues pruned to eliminate duplicates Z: 38 29.631 2.226 0.449 0.655 0.919 0.459 CB 1.424 38 residues pruned to eliminate duplicates Z: 34 26.421 2.247 0.253 0.657 0.970 0.788 CB 1.455 34 residues pruned to eliminate duplicates Z: 34 31.801 2.288 0.443 0.722 0.939 0.667 CA 1.460 34 residues pruned to eliminate duplicates Z: 10 16.529 2.441 0.087 0.703 1.000 0.667 CA 1.726 10 residues pruned to eliminate duplicates Z: 31 27.345 2.318 0.380 0.683 0.900 0.700 CB 1.465 31 residues pruned to eliminate duplicates Z: 35 28.928 2.249 0.452 0.682 0.853 0.500 CA 1.507 35 residues pruned to eliminate duplicates Z: 36 25.492 2.241 0.230 0.685 0.971 0.771 CA 1.358 36 residues pruned to eliminate duplicates Z: 14 8.667 1.947 0.327 0.360 0.846 0.462 CB 1.278 14 residues pruned to eliminate duplicates Z: 31 28.718 2.257 0.477 0.713 0.967 0.667 CA 1.341 31 residues pruned to eliminate duplicates Z: 32 29.380 2.308 0.387 0.679 0.968 0.774 CA 1.445 32 residues pruned to eliminate duplicates Z: 24 24.207 2.267 0.485 0.701 0.957 0.609 CA 1.306 24 residues pruned to eliminate duplicates Z: 15 9.106 2.130 0.309 0.430 0.786 0.571 CA 1.195 15 residues pruned to eliminate duplicates Z: 34 25.408 2.242 0.289 0.646 0.970 0.758 CA 1.377 34 residues pruned to eliminate duplicates Z: 26 23.141 2.222 0.524 0.710 0.920 0.640 CA 1.227 26 residues pruned to eliminate duplicates Z: 37 20.494 2.199 0.099 0.661 0.944 0.556 CA 1.289 37 residues pruned to eliminate duplicates Z: 40 28.058 2.174 0.434 0.661 0.923 0.692 CA 1.346 40 residues pruned to eliminate duplicates Z: 36 28.885 2.253 0.338 0.690 0.971 0.771 CA 1.401 36 residues pruned to eliminate duplicates Z: 33 28.741 2.269 0.484 0.702 0.938 0.656 CA 1.339 33 residues pruned to eliminate duplicates Z: 18 32.080 2.231 0.911 0.918 0.941 0.647 CA 1.367 18 residues pruned to eliminate duplicates Z: 23 31.469 2.190 0.875 0.858 0.909 0.500 CA 1.323 23 residues pruned to eliminate duplicates Z: 24 22.725 2.127 0.451 0.793 0.957 0.478 CA 1.241 24 residues pruned to eliminate duplicates Z: 39 27.996 2.177 0.386 0.679 0.921 0.474 CA 1.387 39 residues pruned to eliminate duplicates Z: 37 33.136 2.128 0.827 0.698 0.833 0.306 CA 1.423 37 residues pruned to eliminate duplicates Z: 34 32.412 2.231 0.587 0.725 0.939 0.485 CA 1.385 34 residues pruned to eliminate duplicates Z: 39 33.504 2.218 0.607 0.688 0.974 0.474 CA 1.319 39 residues pruned to eliminate duplicates Z: 25 22.225 2.169 0.592 0.747 0.792 0.375 CA 1.331 25 residues pruned to eliminate duplicates Z: 50 43.511 2.248 0.647 0.720 0.898 0.449 CA 1.533 50 residues pruned to eliminate duplicates Z: 33 26.705 2.244 0.612 0.683 0.844 0.469 CA 1.307 33 residues pruned to eliminate duplicates Z: 21 25.409 2.235 0.641 0.825 0.850 0.400 CA 1.376 21 residues pruned to eliminate duplicates Z: 38 29.177 2.231 0.540 0.631 0.838 0.459 CA 1.475 38 residues pruned to eliminate duplicates Z: 25 22.506 2.144 0.634 0.769 0.750 0.375 CB 1.378 25 residues pruned to eliminate duplicates Z: 10 10.001 2.073 0.799 0.758 0.667 0.556 CA 1.066 10 residues pruned to eliminate duplicates 109 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 62 D: 34 CC for partial structure against native data = 12.41 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.690, Connect. = 0.727 for dens.mod. cycle 1 = 0.300, Contrast = 0.734, Connect. = 0.734 for dens.mod. cycle 2 = 0.300, Contrast = 0.836, Connect. = 0.763 for dens.mod. cycle 3 = 0.300, Contrast = 0.841, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.840, Connect. = 0.767 for dens.mod. cycle 5 = 0.300, Contrast = 0.837, Connect. = 0.769 for dens.mod. cycle 6 = 0.300, Contrast = 0.833, Connect. = 0.771 for dens.mod. cycle 7 = 0.300, Contrast = 0.830, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.826, Connect. = 0.774 for dens.mod. cycle 9 = 0.300, Contrast = 0.822, Connect. = 0.775 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1492 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 185 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 13.227 2.009 0.309 0.577 0.923 0.692 CB 1.402 B: 39 29.183 2.326 0.309 0.671 0.921 0.632 CA 1.441 C: 25 26.611 2.080 0.592 0.913 1.000 0.792 CA 1.161 D: 13 8.485 2.146 0.044 0.366 0.750 0.333 CA 1.683 E: 36 18.413 2.223 0.198 0.383 0.829 0.457 CA 1.596 27 residues pruned to eliminate duplicates F: 24 25.865 2.212 0.659 0.846 0.957 0.652 CA 1.141 24 residues pruned to eliminate duplicates G: 24 23.902 2.202 0.590 0.863 0.957 0.652 CA 1.092 24 residues pruned to eliminate duplicates H: 27 24.830 2.351 0.407 0.464 0.808 0.538 CA 1.891 28 residues pruned to eliminate duplicates I: 37 28.644 2.346 0.182 0.690 0.944 0.667 CA 1.532 38 residues pruned to eliminate duplicates J: 34 20.364 2.272 0.272 0.413 0.788 0.455 CA 1.704 34 residues pruned to eliminate duplicates K: 18 13.288 2.223 0.362 0.415 0.765 0.471 CA 1.521 18 residues pruned to eliminate duplicates L: 18 21.791 2.249 0.117 0.939 1.000 0.882 CB 1.461 18 residues pruned to eliminate duplicates M: 7 4.664 1.955 0.015 0.498 0.833 0.667 C 1.154 N: 22 32.591 2.225 0.624 0.885 0.952 0.476 CA 1.492 22 residues pruned to eliminate duplicates O: 22 19.317 2.156 0.246 0.846 0.905 0.762 CA 1.288 22 residues pruned to eliminate duplicates P: 36 32.641 2.330 0.323 0.625 1.000 0.686 CA 1.590 34 residues pruned to eliminate duplicates Q: 17 28.641 2.299 0.768 0.932 0.875 0.375 CB 1.406 17 residues pruned to eliminate duplicates R: 13 17.713 2.147 0.531 0.852 0.917 0.917 CB 1.255 13 residues pruned to eliminate duplicates S: 27 18.014 2.335 0.235 0.429 0.769 0.462 CA 1.715 27 residues pruned to eliminate duplicates T: 16 17.324 2.281 0.199 0.908 0.933 0.867 CB 1.245 16 residues pruned to eliminate duplicates U: 24 27.639 2.226 0.489 0.876 0.957 0.522 CA 1.322 24 residues pruned to eliminate duplicates V: 8 6.280 1.944 -0.246 0.601 1.000 0.571 C 1.470 W: 16 13.915 1.973 0.193 0.534 0.867 0.667 CA 1.704 6 residues pruned to eliminate duplicates X: 62 35.446 2.277 0.383 0.716 0.803 0.443 CA 1.475 63 residues pruned to eliminate duplicates Y: 36 31.714 2.354 0.283 0.707 0.971 0.571 CA 1.513 36 residues pruned to eliminate duplicates Z: 24 29.312 2.183 0.663 0.924 0.957 0.739 CA 1.236 24 residues pruned to eliminate duplicates Z: 24 29.618 2.198 0.614 0.874 0.913 0.609 CA 1.388 24 residues pruned to eliminate duplicates Z: 23 31.091 2.198 0.614 0.917 0.909 0.636 CB 1.450 23 residues pruned to eliminate duplicates Z: 14 6.955 2.056 -0.084 0.451 0.923 0.615 CA 1.167 14 residues pruned to eliminate duplicates Z: 30 21.047 2.255 0.232 0.484 0.862 0.586 CB 1.659 30 residues pruned to eliminate duplicates Z: 16 31.758 2.032 1.115 0.919 1.000 0.467 CA 1.345 16 residues pruned to eliminate duplicates Z: 23 34.323 2.188 0.729 0.914 0.955 0.682 CA 1.433 23 residues pruned to eliminate duplicates Z: 8 6.964 1.959 0.268 0.488 0.857 0.714 CA 1.251 8 residues pruned to eliminate duplicates Z: 17 20.433 2.162 0.615 0.892 0.938 0.500 CA 1.122 17 residues pruned to eliminate duplicates Z: 25 28.780 2.173 0.606 0.918 0.917 0.375 CA 1.296 26 residues pruned to eliminate duplicates Z: 18 19.096 2.032 0.628 0.878 0.941 0.647 CA 1.079 18 residues pruned to eliminate duplicates Z: 23 23.261 2.159 0.242 0.904 1.000 0.727 CB 1.317 23 residues pruned to eliminate duplicates Z: 13 5.713 1.779 -0.027 0.325 0.917 0.500 O 1.260 13 residues pruned to eliminate duplicates Z: 8 7.409 2.024 0.644 0.368 1.000 0.429 CA 0.970 Z: 24 28.584 2.169 0.656 0.909 1.000 0.913 CA 1.178 24 residues pruned to eliminate duplicates Z: 32 23.291 2.202 0.393 0.461 0.839 0.484 CA 1.692 32 residues pruned to eliminate duplicates Z: 32 26.554 2.285 0.417 0.697 0.968 0.613 CA 1.271 32 residues pruned to eliminate duplicates Z: 37 21.272 2.183 0.223 0.420 0.889 0.500 CA 1.624 37 residues pruned to eliminate duplicates Z: 13 7.285 1.984 -0.021 0.510 0.750 0.583 CA 1.430 13 residues pruned to eliminate duplicates Z: 39 31.335 2.289 0.327 0.673 0.947 0.658 CA 1.506 39 residues pruned to eliminate duplicates Z: 12 7.397 1.814 0.306 0.425 0.909 0.545 CA 1.120 12 residues pruned to eliminate duplicates Z: 17 27.844 2.185 0.933 0.847 0.875 0.500 CB 1.398 17 residues pruned to eliminate duplicates Z: 24 22.052 2.046 0.422 0.897 0.913 0.609 CA 1.239 24 residues pruned to eliminate duplicates Z: 25 29.697 2.147 0.842 0.866 0.917 0.667 CA 1.224 25 residues pruned to eliminate duplicates Z: 10 8.576 1.715 0.462 0.608 0.889 0.667 CA 1.157 10 residues pruned to eliminate duplicates Z: 25 24.387 2.041 0.649 0.908 1.000 0.917 CA 1.051 25 residues pruned to eliminate duplicates Z: 27 23.695 2.404 0.251 0.437 0.885 0.423 CA 1.865 27 residues pruned to eliminate duplicates Z: 24 15.580 2.271 0.189 0.311 0.913 0.391 CA 1.625 24 residues pruned to eliminate duplicates Z: 17 12.923 2.043 0.438 0.868 0.812 0.375 CA 0.989 17 residues pruned to eliminate duplicates Z: 22 24.576 2.175 0.516 0.890 1.000 0.619 CA 1.170 22 residues pruned to eliminate duplicates Z: 24 29.685 2.231 0.679 0.899 0.957 0.609 CA 1.235 24 residues pruned to eliminate duplicates Z: 15 28.780 2.121 1.067 0.889 0.929 0.429 CA 1.361 15 residues pruned to eliminate duplicates Z: 6 2.963 1.717 -0.029 0.540 0.800 0.800 O 0.955 6 residues pruned to eliminate duplicates Z: 24 30.940 2.180 0.585 0.911 0.957 0.565 CA 1.384 24 residues pruned to eliminate duplicates Z: 17 22.358 2.103 0.837 0.920 1.000 0.438 CA 1.019 17 residues pruned to eliminate duplicates Z: 31 21.724 2.280 0.381 0.521 0.767 0.533 CA 1.609 31 residues pruned to eliminate duplicates Z: 29 27.085 2.304 0.554 0.706 0.857 0.500 CA 1.383 29 residues pruned to eliminate duplicates Z: 21 13.793 2.253 0.016 0.478 0.950 0.600 CA 1.450 21 residues pruned to eliminate duplicates Z: 9 12.758 2.011 0.424 0.640 1.000 0.875 CA 1.382 9 residues pruned to eliminate duplicates Z: 15 18.328 2.010 0.331 0.609 0.929 0.643 CA 1.778 18 residues pruned to eliminate duplicates Z: 21 9.791 2.071 0.358 0.364 0.600 0.550 CB 1.502 21 residues pruned to eliminate duplicates Z: 7 12.151 2.368 0.092 0.720 1.000 0.667 CA 1.572 7 residues pruned to eliminate duplicates Z: 22 7.705 1.826 0.409 0.351 0.762 0.571 CA 1.008 23 residues pruned to eliminate duplicates Z: 20 33.751 2.327 0.665 0.897 1.000 0.368 CB 1.430 20 residues pruned to eliminate duplicates Z: 24 26.485 2.188 0.557 0.900 1.000 0.696 CA 1.158 24 residues pruned to eliminate duplicates Z: 23 21.413 2.134 0.221 0.896 0.955 0.864 CA 1.314 23 residues pruned to eliminate duplicates Z: 9 4.089 1.810 0.174 0.531 0.750 0.625 CA 0.880 9 residues pruned to eliminate duplicates Z: 23 30.274 2.256 0.720 0.898 0.864 0.273 CA 1.378 23 residues pruned to eliminate duplicates Z: 7 5.342 1.713 0.375 0.523 0.667 0.667 O 1.357 Z: 10 6.606 1.838 -0.068 0.583 0.889 0.444 CB 1.335 10 residues pruned to eliminate duplicates Z: 19 14.844 2.310 0.034 0.566 0.889 0.611 CA 1.547 19 residues pruned to eliminate duplicates Z: 6 4.199 2.218 -0.049 0.529 1.000 0.400 CB 0.865 Z: 7 5.020 1.797 -0.210 0.653 1.000 0.667 O 1.252 Z: 57 39.220 2.347 0.369 0.698 0.946 0.536 CA 1.440 57 residues pruned to eliminate duplicates Z: 27 18.601 2.214 0.238 0.414 0.808 0.538 CB 1.804 27 residues pruned to eliminate duplicates Z: 22 15.978 2.299 0.272 0.385 0.810 0.476 CA 1.665 22 residues pruned to eliminate duplicates Z: 33 20.403 2.275 0.258 0.417 0.844 0.375 CA 1.629 33 residues pruned to eliminate duplicates Z: 9 3.859 1.653 -0.029 0.499 0.875 0.625 CB 0.972 9 residues pruned to eliminate duplicates Z: 23 15.195 2.175 0.278 0.360 0.818 0.455 CA 1.656 23 residues pruned to eliminate duplicates Z: 17 15.493 2.309 0.335 0.497 0.750 0.438 CA 1.681 17 residues pruned to eliminate duplicates Z: 24 21.855 2.100 0.790 0.907 0.783 0.435 CA 1.101 24 residues pruned to eliminate duplicates Z: 21 23.592 2.234 0.632 0.869 0.750 0.350 CB 1.409 21 residues pruned to eliminate duplicates Z: 9 4.696 1.761 0.165 0.504 0.875 0.375 CA 0.921 8 residues pruned to eliminate duplicates Z: 6 2.220 1.206 0.164 0.499 0.800 0.400 CA 0.884 Z: 7 6.020 2.253 0.403 0.784 0.667 0.333 CA 0.909 7 residues pruned to eliminate duplicates Z: 24 21.183 2.149 0.443 0.885 1.000 0.826 CA 1.028 24 residues pruned to eliminate duplicates Z: 7 3.306 1.830 0.465 0.539 0.667 0.667 CA 0.726 7 residues pruned to eliminate duplicates Z: 16 12.987 2.232 0.223 0.485 0.867 0.600 CA 1.439 16 residues pruned to eliminate duplicates Z: 6 7.018 1.479 0.580 0.553 1.000 0.800 O 1.275 6 residues pruned to eliminate duplicates Z: 24 22.387 2.300 0.402 0.826 0.826 0.565 CA 1.322 24 residues pruned to eliminate duplicates Z: 25 31.152 2.127 0.753 0.886 0.875 0.458 CA 1.406 25 residues pruned to eliminate duplicates Z: 15 6.038 2.080 0.020 0.385 0.643 0.429 CB 1.337 15 residues pruned to eliminate duplicates Z: 10 25.266 2.198 1.169 0.891 0.889 0.444 CB 1.428 11 residues pruned to eliminate duplicates Z: 9 5.561 1.345 0.413 0.550 1.000 0.250 CB 0.985 9 residues pruned to eliminate duplicates Z: 35 17.889 2.262 0.168 0.342 0.824 0.382 CA 1.674 35 residues pruned to eliminate duplicates Z: 20 27.517 2.307 0.437 0.771 1.000 0.684 CA 1.499 20 residues pruned to eliminate duplicates Z: 10 12.525 2.090 0.642 0.652 0.778 0.556 CA 1.359 10 residues pruned to eliminate duplicates Z: 32 24.803 2.254 0.332 0.518 0.871 0.645 CA 1.674 36 residues pruned to eliminate duplicates Z: 9 10.132 1.815 0.464 0.653 1.000 0.750 CA 1.169 9 residues pruned to eliminate duplicates Z: 8 4.807 2.115 0.021 0.361 0.857 0.714 CA 1.140 8 residues pruned to eliminate duplicates Z: 23 26.398 2.225 0.556 0.894 0.955 0.545 CA 1.222 23 residues pruned to eliminate duplicates Z: 16 26.182 2.168 0.739 0.918 1.000 0.600 CA 1.264 16 residues pruned to eliminate duplicates Z: 13 9.974 1.844 0.160 0.469 0.917 0.500 O 1.516 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 11.345 1.893 0.798 0.546 1.000 0.714 CA 1.204 8 residues pruned to eliminate duplicates Z: 8 7.869 1.986 0.781 0.416 1.000 0.714 CA 0.918 8 residues pruned to eliminate duplicates Z: 17 14.424 1.934 0.240 0.474 0.938 0.625 CB 1.646 17 residues pruned to eliminate duplicates Z: 9 8.991 1.868 0.394 0.500 0.875 0.375 N 1.395 9 residues pruned to eliminate duplicates Z: 10 4.524 1.843 0.298 0.415 0.667 0.556 CA 1.033 9 residues pruned to eliminate duplicates Z: 6 4.693 1.737 0.020 0.464 1.000 0.600 CA 1.229 6 residues pruned to eliminate duplicates Z: 25 27.741 2.224 0.707 0.831 0.917 0.458 CA 1.223 25 residues pruned to eliminate duplicates Z: 25 23.490 2.306 0.534 0.780 0.792 0.500 CA 1.338 25 residues pruned to eliminate duplicates Z: 61 41.412 2.297 0.452 0.669 0.917 0.617 CA 1.495 61 residues pruned to eliminate duplicates Z: 56 39.938 2.349 0.412 0.712 0.945 0.655 CA 1.417 56 residues pruned to eliminate duplicates Z: 24 31.569 2.321 0.631 0.858 0.957 0.522 CA 1.339 24 residues pruned to eliminate duplicates Z: 63 41.480 2.289 0.424 0.718 0.919 0.516 CA 1.444 63 residues pruned to eliminate duplicates Z: 59 45.793 2.301 0.531 0.703 0.931 0.500 CA 1.524 57 residues pruned to eliminate duplicates Z: 24 28.451 2.124 0.675 0.870 1.000 0.565 CA 1.217 26 residues pruned to eliminate duplicates Z: 25 27.775 2.083 0.737 0.908 0.917 0.667 CA 1.214 25 residues pruned to eliminate duplicates Z: 24 32.704 2.304 0.733 0.837 0.913 0.261 CA 1.399 24 residues pruned to eliminate duplicates Z: 63 39.660 2.311 0.381 0.728 0.887 0.548 CA 1.448 63 residues pruned to eliminate duplicates Z: 51 34.518 2.342 0.281 0.656 0.880 0.460 CA 1.601 51 residues pruned to eliminate duplicates Z: 24 35.948 2.350 0.720 0.849 0.913 0.217 CA 1.506 24 residues pruned to eliminate duplicates Z: 59 47.268 2.320 0.611 0.709 0.914 0.431 CA 1.502 59 residues pruned to eliminate duplicates Z: 20 30.427 2.113 0.825 0.912 0.895 0.263 CA 1.433 20 residues pruned to eliminate duplicates Z: 24 37.520 2.348 0.751 0.866 0.957 0.217 CA 1.457 24 residues pruned to eliminate duplicates Z: 38 23.199 2.158 0.350 0.632 0.865 0.514 CA 1.336 38 residues pruned to eliminate duplicates Z: 58 36.606 2.312 0.399 0.713 0.895 0.491 CA 1.381 58 residues pruned to eliminate duplicates Z: 49 36.659 2.316 0.354 0.700 0.938 0.604 CA 1.500 49 residues pruned to eliminate duplicates Z: 24 31.432 2.348 0.665 0.840 0.870 0.261 CA 1.439 24 residues pruned to eliminate duplicates Z: 63 42.756 2.334 0.409 0.742 0.887 0.500 CA 1.498 63 residues pruned to eliminate duplicates Z: 25 26.293 2.268 0.610 0.796 0.917 0.542 CA 1.237 25 residues pruned to eliminate duplicates Z: 63 42.989 2.331 0.405 0.713 0.919 0.548 CA 1.494 63 residues pruned to eliminate duplicates Z: 63 42.891 2.332 0.386 0.727 0.935 0.597 CA 1.468 63 residues pruned to eliminate duplicates Z: 64 38.411 2.281 0.390 0.719 0.889 0.492 CA 1.410 64 residues pruned to eliminate duplicates Z: 7 4.081 1.734 0.011 0.316 1.000 0.333 CA 1.165 7 residues pruned to eliminate duplicates Z: 40 34.745 2.340 0.453 0.666 0.923 0.615 CA 1.520 39 residues pruned to eliminate duplicates Z: 9 6.916 1.876 0.563 0.518 0.750 0.375 CA 1.092 9 residues pruned to eliminate duplicates Z: 32 27.836 2.429 0.142 0.688 0.968 0.710 CA 1.568 32 residues pruned to eliminate duplicates Z: 63 37.282 2.293 0.448 0.703 0.839 0.419 CA 1.414 63 residues pruned to eliminate duplicates Z: 34 32.400 2.413 0.345 0.639 0.939 0.545 CA 1.624 34 residues pruned to eliminate duplicates Z: 54 41.504 2.367 0.348 0.707 0.943 0.491 CA 1.570 54 residues pruned to eliminate duplicates Z: 37 29.910 2.327 0.339 0.655 0.917 0.583 CA 1.511 37 residues pruned to eliminate duplicates Z: 63 40.548 2.322 0.380 0.730 0.919 0.613 CA 1.421 63 residues pruned to eliminate duplicates Z: 34 19.967 2.134 0.203 0.563 0.939 0.576 CA 1.357 34 residues pruned to eliminate duplicates Z: 38 20.294 2.328 -0.040 0.709 0.892 0.730 CA 1.385 38 residues pruned to eliminate duplicates Z: 33 28.547 2.410 0.229 0.678 0.938 0.656 CA 1.543 33 residues pruned to eliminate duplicates Z: 39 28.993 2.317 0.278 0.698 0.895 0.632 CA 1.482 39 residues pruned to eliminate duplicates Z: 34 21.614 2.352 0.136 0.632 0.818 0.545 CA 1.521 34 residues pruned to eliminate duplicates Z: 38 29.887 2.333 0.283 0.705 0.946 0.649 CA 1.440 38 residues pruned to eliminate duplicates Z: 32 25.477 2.281 0.313 0.546 0.968 0.484 CA 1.510 32 residues pruned to eliminate duplicates Z: 40 27.537 2.274 0.237 0.651 0.923 0.692 CA 1.475 40 residues pruned to eliminate duplicates Z: 34 27.356 2.327 0.241 0.657 0.939 0.545 CA 1.518 34 residues pruned to eliminate duplicates Z: 35 30.380 2.328 0.451 0.665 0.912 0.559 CA 1.453 35 residues pruned to eliminate duplicates Z: 48 34.060 2.332 0.481 0.690 0.830 0.511 CA 1.457 48 residues pruned to eliminate duplicates Z: 34 29.913 2.357 0.367 0.636 0.939 0.667 CA 1.515 34 residues pruned to eliminate duplicates Z: 37 34.136 2.421 0.333 0.733 0.944 0.694 CA 1.514 37 residues pruned to eliminate duplicates Z: 54 38.703 2.267 0.606 0.696 0.849 0.472 CA 1.438 53 residues pruned to eliminate duplicates Z: 20 46.051 2.349 1.031 0.931 1.000 0.579 CB 1.547 23 residues pruned to eliminate duplicates Z: 22 33.279 2.239 0.816 0.893 0.905 0.429 CA 1.418 20 residues pruned to eliminate duplicates Z: 24 34.787 2.103 1.027 0.833 0.913 0.391 CA 1.398 24 residues pruned to eliminate duplicates Z: 35 28.797 2.222 0.521 0.679 0.882 0.471 CA 1.405 35 residues pruned to eliminate duplicates Z: 56 43.478 2.301 0.622 0.731 0.855 0.382 CA 1.493 56 residues pruned to eliminate duplicates Z: 13 21.225 2.157 0.977 0.816 0.833 0.667 CA 1.311 13 residues pruned to eliminate duplicates Z: 13 21.689 2.125 0.810 0.827 0.917 0.500 CA 1.338 13 residues pruned to eliminate duplicates Z: 33 25.885 2.335 0.339 0.504 0.875 0.688 CA 1.666 29 residues pruned to eliminate duplicates Z: 7 5.143 1.595 0.347 0.400 1.000 0.667 CA 1.086 7 residues pruned to eliminate duplicates Z: 26 24.930 2.373 0.391 0.461 0.840 0.520 CB 1.871 26 residues pruned to eliminate duplicates Z: 36 22.946 2.290 0.286 0.427 0.829 0.514 CA 1.716 36 residues pruned to eliminate duplicates Z: 35 22.829 2.332 0.395 0.442 0.765 0.382 CA 1.671 35 residues pruned to eliminate duplicates Z: 34 27.256 2.312 0.420 0.445 0.879 0.455 CA 1.740 35 residues pruned to eliminate duplicates Z: 6 2.743 1.855 -0.224 0.252 0.800 0.800 CA 1.417 6 residues pruned to eliminate duplicates Z: 37 19.695 2.234 0.227 0.390 0.833 0.417 CA 1.613 37 residues pruned to eliminate duplicates Z: 30 19.295 2.258 0.270 0.427 0.828 0.552 CA 1.629 30 residues pruned to eliminate duplicates Z: 34 21.364 2.278 0.202 0.461 0.818 0.545 CB 1.727 34 residues pruned to eliminate duplicates Z: 36 20.681 2.252 0.318 0.390 0.829 0.429 CA 1.597 36 residues pruned to eliminate duplicates Z: 24 20.113 2.288 0.330 0.445 0.826 0.435 CA 1.765 24 residues pruned to eliminate duplicates Z: 27 18.104 2.311 0.279 0.379 0.808 0.385 CA 1.692 27 residues pruned to eliminate duplicates Z: 32 22.867 2.322 0.382 0.404 0.839 0.516 CA 1.688 32 residues pruned to eliminate duplicates Z: 6 7.839 1.692 1.285 0.397 0.800 0.400 N 1.264 6 residues pruned to eliminate duplicates Z: 18 18.415 2.322 0.454 0.469 0.824 0.471 CB 1.658 17 residues pruned to eliminate duplicates Z: 6 3.981 1.669 0.448 0.414 0.800 0.200 CA 1.007 6 residues pruned to eliminate duplicates Z: 33 23.712 2.392 0.333 0.435 0.844 0.500 CA 1.665 33 residues pruned to eliminate duplicates Z: 19 13.141 2.126 0.437 0.473 0.778 0.667 CA 1.340 19 residues pruned to eliminate duplicates Z: 17 9.391 2.010 0.290 0.405 0.688 0.438 CA 1.456 15 residues pruned to eliminate duplicates 112 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 63 D: 36 CC for partial structure against native data = 12.20 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.691, Connect. = 0.729 for dens.mod. cycle 1 = 0.300, Contrast = 0.739, Connect. = 0.737 for dens.mod. cycle 2 = 0.300, Contrast = 0.836, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.840, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.839, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.836, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.833, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.830, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.826, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.823, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1480 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 181 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 28 19.304 2.271 0.350 0.401 0.778 0.444 CA 1.729 B: 34 23.813 2.353 0.052 0.612 0.939 0.697 CA 1.603 C: 24 26.935 2.178 0.611 0.856 1.000 0.609 CA 1.180 D: 38 24.147 2.230 0.279 0.433 0.865 0.486 CA 1.725 28 residues pruned to eliminate duplicates E: 18 23.600 2.337 0.360 0.897 0.941 0.824 CA 1.369 16 residues pruned to eliminate duplicates F: 22 27.536 2.244 0.453 0.887 1.000 0.714 CA 1.329 18 residues pruned to eliminate duplicates G: 23 29.289 2.168 0.497 0.896 1.000 0.682 CA 1.378 23 residues pruned to eliminate duplicates H: 36 19.632 2.242 0.257 0.321 0.886 0.486 CA 1.620 36 residues pruned to eliminate duplicates I: 22 18.469 2.160 0.145 0.888 0.952 0.714 CA 1.232 22 residues pruned to eliminate duplicates J: 36 23.159 2.260 0.266 0.612 0.914 0.657 CA 1.346 36 residues pruned to eliminate duplicates K: 14 14.223 2.140 0.211 0.849 0.846 0.846 CB 1.334 14 residues pruned to eliminate duplicates L: 24 17.299 2.314 0.260 0.360 0.826 0.348 CA 1.741 24 residues pruned to eliminate duplicates M: 9 6.598 1.771 -0.172 0.532 1.000 0.625 C 1.541 N: 14 18.685 2.086 0.692 0.838 0.923 0.615 CA 1.189 14 residues pruned to eliminate duplicates O: 31 18.882 2.108 0.333 0.492 0.767 0.500 CB 1.614 31 residues pruned to eliminate duplicates P: 31 17.107 2.234 0.260 0.349 0.733 0.367 CA 1.783 30 residues pruned to eliminate duplicates Q: 25 26.112 2.086 0.593 0.887 0.875 0.458 CA 1.322 25 residues pruned to eliminate duplicates R: 20 29.189 2.258 0.542 0.902 0.947 0.526 CA 1.448 20 residues pruned to eliminate duplicates S: 14 22.134 2.182 0.769 0.861 0.846 0.769 CB 1.381 14 residues pruned to eliminate duplicates T: 55 37.460 2.282 0.378 0.660 0.944 0.556 CA 1.480 56 residues pruned to eliminate duplicates U: 24 25.306 2.153 0.619 0.917 1.000 0.783 CA 1.068 24 residues pruned to eliminate duplicates V: 35 22.253 2.237 0.401 0.398 0.824 0.588 CB 1.646 35 residues pruned to eliminate duplicates W: 32 24.659 2.303 0.098 0.663 1.000 0.645 CA 1.506 32 residues pruned to eliminate duplicates X: 7 15.127 2.251 0.496 0.800 1.000 1.000 CA 1.411 Y: 24 23.008 2.118 0.593 0.870 1.000 0.870 CA 1.038 24 residues pruned to eliminate duplicates Z: 38 20.997 2.192 0.263 0.382 0.838 0.405 CA 1.687 39 residues pruned to eliminate duplicates Z: 40 28.184 2.256 0.329 0.648 0.897 0.667 CA 1.461 40 residues pruned to eliminate duplicates Z: 24 19.727 2.156 0.462 0.871 0.826 0.391 CA 1.152 24 residues pruned to eliminate duplicates Z: 24 19.006 2.184 0.544 0.855 0.696 0.304 CA 1.247 24 residues pruned to eliminate duplicates Z: 36 20.109 2.201 0.269 0.402 0.800 0.543 CB 1.687 36 residues pruned to eliminate duplicates Z: 8 3.057 1.500 0.206 0.211 0.714 0.571 C 1.258 8 residues pruned to eliminate duplicates Z: 17 22.331 2.103 0.604 0.856 0.812 0.188 CA 1.503 17 residues pruned to eliminate duplicates Z: 24 17.761 2.101 0.314 0.861 0.957 0.522 CA 1.031 24 residues pruned to eliminate duplicates Z: 13 18.961 2.146 0.776 0.835 0.833 0.417 CA 1.291 13 residues pruned to eliminate duplicates Z: 33 19.297 2.194 0.275 0.574 0.812 0.344 CA 1.396 33 residues pruned to eliminate duplicates Z: 14 20.302 2.249 0.788 0.930 0.923 0.615 CA 1.060 14 residues pruned to eliminate duplicates Z: 37 25.631 2.286 0.171 0.622 0.889 0.528 CA 1.600 37 residues pruned to eliminate duplicates Z: 7 10.383 2.072 0.521 0.593 1.000 0.500 CA 1.230 7 residues pruned to eliminate duplicates Z: 15 17.282 2.093 0.600 0.849 0.929 0.500 CA 1.101 15 residues pruned to eliminate duplicates Z: 8 5.423 1.864 0.354 0.388 0.857 0.429 CB 1.066 8 residues pruned to eliminate duplicates Z: 23 26.181 2.222 0.293 0.880 1.000 0.773 CA 1.407 23 residues pruned to eliminate duplicates Z: 9 5.970 1.827 0.500 0.334 0.750 0.375 CB 1.233 Z: 24 24.526 2.162 0.664 0.869 0.826 0.478 CA 1.257 24 residues pruned to eliminate duplicates Z: 18 9.966 1.937 0.213 0.498 1.000 0.588 CA 1.031 18 residues pruned to eliminate duplicates Z: 35 27.112 2.309 0.171 0.641 0.941 0.588 CA 1.601 35 residues pruned to eliminate duplicates Z: 23 25.965 2.213 0.712 0.908 0.818 0.545 CA 1.268 23 residues pruned to eliminate duplicates Z: 11 21.804 2.174 1.021 0.872 0.900 0.400 CA 1.271 11 residues pruned to eliminate duplicates Z: 38 27.430 2.299 0.205 0.608 0.946 0.676 CA 1.553 38 residues pruned to eliminate duplicates Z: 21 19.199 2.205 0.443 0.409 0.900 0.500 CA 1.650 21 residues pruned to eliminate duplicates Z: 24 24.937 2.153 0.707 0.880 0.957 0.478 CA 1.073 24 residues pruned to eliminate duplicates Z: 24 25.653 2.191 0.617 0.886 0.957 0.739 CA 1.139 24 residues pruned to eliminate duplicates Z: 35 25.142 2.225 0.216 0.683 0.971 0.529 CA 1.388 35 residues pruned to eliminate duplicates Z: 6 6.649 1.952 -0.050 0.633 1.000 0.600 C 1.416 8 residues pruned to eliminate duplicates Z: 24 22.950 2.126 0.612 0.878 1.000 0.783 CA 1.013 24 residues pruned to eliminate duplicates Z: 23 27.383 2.213 0.736 0.910 0.864 0.500 CA 1.248 24 residues pruned to eliminate duplicates Z: 8 9.876 2.263 0.173 0.673 0.857 0.571 CA 1.398 8 residues pruned to eliminate duplicates Z: 30 15.526 2.196 0.109 0.357 0.862 0.448 CB 1.604 30 residues pruned to eliminate duplicates Z: 24 32.104 2.165 0.662 0.924 0.957 0.565 CA 1.365 23 residues pruned to eliminate duplicates Z: 33 20.927 2.366 -0.014 0.682 0.875 0.656 CA 1.532 33 residues pruned to eliminate duplicates Z: 6 7.419 1.809 0.253 0.662 1.000 0.600 CA 1.260 5 residues pruned to eliminate duplicates Z: 7 12.210 1.985 0.759 0.678 1.000 0.833 CB 1.211 7 residues pruned to eliminate duplicates Z: 15 18.861 2.231 0.241 0.874 1.000 0.786 CB 1.325 15 residues pruned to eliminate duplicates Z: 8 2.662 2.160 -0.170 0.399 0.571 0.429 N 1.092 8 residues pruned to eliminate duplicates Z: 20 22.932 2.190 0.541 0.894 0.737 0.263 CA 1.518 20 residues pruned to eliminate duplicates Z: 22 22.179 2.161 0.406 0.871 1.000 0.714 CA 1.162 22 residues pruned to eliminate duplicates Z: 19 9.537 2.059 0.132 0.387 0.722 0.278 CA 1.506 19 residues pruned to eliminate duplicates Z: 22 12.020 2.077 0.009 0.500 0.857 0.524 CA 1.460 22 residues pruned to eliminate duplicates Z: 22 25.156 2.115 0.635 0.866 0.905 0.667 CA 1.285 22 residues pruned to eliminate duplicates Z: 22 22.522 2.398 0.349 0.467 0.857 0.333 CB 1.833 22 residues pruned to eliminate duplicates Z: 8 5.749 2.040 0.154 0.356 0.714 0.429 CB 1.510 8 residues pruned to eliminate duplicates Z: 10 19.836 2.212 1.452 0.828 0.778 0.222 CA 1.181 10 residues pruned to eliminate duplicates Z: 17 10.229 2.144 0.049 0.383 0.875 0.438 CA 1.472 17 residues pruned to eliminate duplicates Z: 19 19.954 2.259 0.569 0.855 1.000 0.556 CA 0.979 19 residues pruned to eliminate duplicates Z: 28 16.143 2.110 0.464 0.373 0.741 0.407 CB 1.556 28 residues pruned to eliminate duplicates Z: 14 9.864 2.135 0.207 0.371 0.769 0.692 CA 1.585 14 residues pruned to eliminate duplicates Z: 20 12.372 2.143 -0.002 0.471 0.895 0.526 CB 1.529 20 residues pruned to eliminate duplicates Z: 37 27.173 2.280 0.262 0.587 0.944 0.639 CA 1.533 37 residues pruned to eliminate duplicates Z: 6 8.471 1.919 0.372 0.660 1.000 0.800 CB 1.241 Z: 16 12.633 1.825 0.298 0.522 0.867 0.600 CA 1.553 16 residues pruned to eliminate duplicates Z: 8 6.506 1.983 0.170 0.619 0.857 0.429 CA 1.105 8 residues pruned to eliminate duplicates Z: 8 3.742 1.956 0.038 0.388 0.714 0.571 CB 1.098 8 residues pruned to eliminate duplicates Z: 39 31.556 2.301 0.265 0.688 1.000 0.737 CA 1.480 39 residues pruned to eliminate duplicates Z: 24 29.805 2.137 0.815 0.905 0.913 0.391 CA 1.248 24 residues pruned to eliminate duplicates Z: 40 25.839 2.257 0.310 0.651 0.846 0.359 CA 1.437 40 residues pruned to eliminate duplicates Z: 24 26.655 2.185 0.755 0.891 0.957 0.609 CA 1.089 24 residues pruned to eliminate duplicates Z: 28 21.891 2.265 0.175 0.556 0.926 0.556 CA 1.620 28 residues pruned to eliminate duplicates Z: 7 5.342 2.030 -0.031 0.522 1.000 0.333 CB 1.085 Z: 23 24.856 2.182 0.437 0.885 1.000 0.773 CA 1.221 23 residues pruned to eliminate duplicates 6 0.885 1.468 0.142 0.350 0.600 0.400 C 0.463 ? Z: 7 9.670 1.918 0.292 0.631 0.833 0.667 N 1.690 7 residues pruned to eliminate duplicates Z: 36 22.008 2.221 0.356 0.399 0.857 0.371 CA 1.604 36 residues pruned to eliminate duplicates Z: 9 26.093 2.143 1.339 0.923 1.000 0.500 CA 1.293 9 residues pruned to eliminate duplicates Z: 7 6.026 1.717 0.024 0.594 1.000 0.500 O 1.279 6 residues pruned to eliminate duplicates Z: 16 7.910 1.875 0.240 0.420 0.933 0.400 CA 1.023 16 residues pruned to eliminate duplicates Z: 8 8.163 2.145 0.267 0.705 0.714 0.714 CA 1.319 8 residues pruned to eliminate duplicates Z: 8 6.902 1.895 -0.089 0.570 1.000 0.571 CB 1.413 Z: 17 13.843 2.155 0.123 0.512 0.938 0.625 N 1.507 17 residues pruned to eliminate duplicates Z: 6 6.006 1.840 -0.029 0.612 1.000 0.800 O 1.352 6 residues pruned to eliminate duplicates Z: 19 12.337 2.069 0.376 0.348 0.778 0.444 CB 1.548 19 residues pruned to eliminate duplicates Z: 19 14.724 2.203 0.322 0.387 0.778 0.333 CB 1.727 19 residues pruned to eliminate duplicates Z: 6 6.130 2.012 -0.351 0.784 1.000 0.800 CB 1.636 6 residues pruned to eliminate duplicates Z: 32 24.634 2.283 0.312 0.477 0.871 0.516 CA 1.736 32 residues pruned to eliminate duplicates Z: 10 7.461 1.859 0.245 0.468 0.778 0.667 CB 1.426 Z: 24 23.722 2.114 0.638 0.887 0.957 0.696 CA 1.077 24 residues pruned to eliminate duplicates Z: 21 22.850 2.199 0.481 0.914 0.800 0.600 CB 1.387 21 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.369 1.648 0.535 0.437 1.000 1.000 CA 0.636 6 residues pruned to eliminate duplicates Z: 42 27.595 2.229 0.275 0.631 0.927 0.756 CA 1.446 42 residues pruned to eliminate duplicates Z: 21 12.807 1.993 0.274 0.425 0.750 0.650 CB 1.625 36 residues pruned to eliminate duplicates Z: 11 11.970 1.842 0.511 0.533 0.900 0.500 N 1.463 Z: 24 27.621 2.285 0.589 0.858 0.913 0.609 CA 1.279 24 residues pruned to eliminate duplicates Z: 24 22.770 2.291 0.427 0.837 0.870 0.478 CA 1.249 24 residues pruned to eliminate duplicates Z: 56 40.977 2.346 0.455 0.714 0.927 0.527 CA 1.438 56 residues pruned to eliminate duplicates Z: 24 29.990 2.263 0.771 0.848 0.913 0.478 CA 1.268 24 residues pruned to eliminate duplicates Z: 43 28.691 2.312 0.279 0.642 0.881 0.452 CA 1.488 43 residues pruned to eliminate duplicates Z: 24 28.823 2.285 0.655 0.830 0.913 0.348 CA 1.308 24 residues pruned to eliminate duplicates Z: 24 28.679 2.220 0.763 0.832 0.870 0.391 CA 1.319 24 residues pruned to eliminate duplicates Z: 37 25.965 2.213 0.489 0.721 0.833 0.361 CA 1.291 37 residues pruned to eliminate duplicates Z: 25 27.940 2.233 0.571 0.818 0.875 0.333 CA 1.410 25 residues pruned to eliminate duplicates Z: 23 26.991 2.316 0.696 0.820 0.864 0.364 CA 1.285 23 residues pruned to eliminate duplicates Z: 22 22.938 2.322 0.634 0.867 0.857 0.286 CA 1.126 22 residues pruned to eliminate duplicates Z: 23 27.528 2.237 0.742 0.885 0.818 0.364 CA 1.329 23 residues pruned to eliminate duplicates Z: 25 20.007 2.181 0.631 0.736 0.708 0.292 CA 1.312 25 residues pruned to eliminate duplicates Z: 25 25.146 2.219 0.849 0.815 0.792 0.292 CA 1.202 25 residues pruned to eliminate duplicates Z: 24 25.069 2.110 0.781 0.823 0.826 0.261 CA 1.272 24 residues pruned to eliminate duplicates Z: 23 34.565 2.242 0.929 0.897 0.909 0.227 CA 1.342 23 residues pruned to eliminate duplicates Z: 26 25.766 2.139 0.806 0.773 0.800 0.160 CA 1.310 26 residues pruned to eliminate duplicates Z: 50 34.535 2.282 0.453 0.711 0.898 0.571 CA 1.368 50 residues pruned to eliminate duplicates Z: 24 26.841 2.235 0.765 0.828 0.783 0.217 CA 1.365 24 residues pruned to eliminate duplicates Z: 62 37.368 2.271 0.534 0.723 0.803 0.361 CA 1.399 62 residues pruned to eliminate duplicates Z: 24 26.196 2.274 0.647 0.843 0.783 0.174 CA 1.388 24 residues pruned to eliminate duplicates Z: 40 24.310 2.185 0.291 0.593 0.846 0.615 CA 1.491 40 residues pruned to eliminate duplicates Z: 23 21.357 2.179 0.502 0.698 0.818 0.273 CA 1.419 23 residues pruned to eliminate duplicates Z: 38 25.128 2.224 0.182 0.563 0.946 0.703 CA 1.561 38 residues pruned to eliminate duplicates Z: 20 14.420 2.227 0.134 0.426 0.947 0.526 CA 1.492 20 residues pruned to eliminate duplicates Z: 34 28.612 2.387 0.230 0.634 0.970 0.606 CA 1.542 34 residues pruned to eliminate duplicates Z: 39 25.979 2.306 0.193 0.661 0.947 0.632 CA 1.394 39 residues pruned to eliminate duplicates Z: 56 35.303 2.331 0.363 0.697 0.818 0.400 CA 1.530 56 residues pruned to eliminate duplicates Z: 37 25.209 2.323 0.230 0.603 0.861 0.528 CA 1.548 37 residues pruned to eliminate duplicates Z: 13 11.987 2.258 -0.064 0.555 1.000 0.750 CA 1.552 13 residues pruned to eliminate duplicates Z: 36 29.701 2.307 0.298 0.618 0.971 0.714 CA 1.544 36 residues pruned to eliminate duplicates Z: 33 18.547 2.197 0.246 0.543 0.875 0.750 CA 1.312 33 residues pruned to eliminate duplicates Z: 18 14.878 2.328 0.058 0.450 1.000 0.588 CA 1.541 18 residues pruned to eliminate duplicates Z: 33 28.767 2.341 0.307 0.685 0.938 0.469 CA 1.496 33 residues pruned to eliminate duplicates Z: 34 26.411 2.341 0.152 0.654 0.970 0.667 CA 1.524 34 residues pruned to eliminate duplicates Z: 35 22.140 2.335 0.091 0.621 0.941 0.676 CA 1.413 35 residues pruned to eliminate duplicates Z: 31 23.330 2.209 0.231 0.565 0.933 0.500 CA 1.576 31 residues pruned to eliminate duplicates Z: 38 23.950 2.277 0.129 0.587 0.892 0.622 CA 1.580 38 residues pruned to eliminate duplicates Z: 39 24.686 2.281 0.240 0.621 0.868 0.579 CA 1.455 39 residues pruned to eliminate duplicates Z: 60 31.526 2.286 0.309 0.649 0.831 0.424 CA 1.437 60 residues pruned to eliminate duplicates Z: 35 27.035 2.290 0.266 0.623 0.941 0.647 CA 1.512 35 residues pruned to eliminate duplicates Z: 29 24.277 2.381 0.176 0.668 0.893 0.643 CA 1.572 29 residues pruned to eliminate duplicates Z: 37 25.092 2.325 0.248 0.660 0.833 0.639 CA 1.492 37 residues pruned to eliminate duplicates Z: 23 18.696 2.296 0.010 0.706 0.909 0.682 CA 1.568 23 residues pruned to eliminate duplicates Z: 36 24.135 2.282 0.203 0.661 0.886 0.571 CA 1.445 36 residues pruned to eliminate duplicates Z: 30 18.071 2.339 0.104 0.506 0.828 0.517 CA 1.561 30 residues pruned to eliminate duplicates Z: 40 28.024 2.308 0.324 0.664 0.923 0.641 CA 1.366 40 residues pruned to eliminate duplicates Z: 33 26.996 2.348 0.391 0.672 0.938 0.562 CA 1.330 33 residues pruned to eliminate duplicates Z: 15 15.996 2.246 0.256 0.595 0.929 0.571 CB 1.491 15 residues pruned to eliminate duplicates Z: 26 22.561 2.272 0.275 0.708 0.920 0.560 CA 1.402 26 residues pruned to eliminate duplicates Z: 41 31.107 2.287 0.400 0.628 0.925 0.650 CA 1.473 41 residues pruned to eliminate duplicates Z: 19 32.605 2.180 0.704 0.848 1.000 0.722 CA 1.535 19 residues pruned to eliminate duplicates Z: 30 28.759 2.125 0.683 0.661 0.897 0.379 CB 1.434 29 residues pruned to eliminate duplicates Z: 22 44.537 2.282 1.006 0.910 1.000 0.381 CA 1.505 23 residues pruned to eliminate duplicates Z: 21 29.666 2.287 0.923 0.883 0.700 0.350 CA 1.558 21 residues pruned to eliminate duplicates Z: 42 27.642 2.243 0.464 0.607 0.805 0.488 CA 1.475 42 residues pruned to eliminate duplicates Z: 41 31.149 2.252 0.461 0.641 0.850 0.475 CA 1.543 41 residues pruned to eliminate duplicates Z: 13 21.600 2.324 0.837 0.809 0.833 0.250 CA 1.339 13 residues pruned to eliminate duplicates Z: 19 40.384 2.386 0.883 0.922 0.944 0.444 CB 1.577 20 residues pruned to eliminate duplicates Z: 22 39.121 2.215 0.983 0.882 1.000 0.524 CA 1.406 21 residues pruned to eliminate duplicates Z: 18 27.281 2.276 0.860 0.853 0.824 0.294 CB 1.403 18 residues pruned to eliminate duplicates Z: 32 21.174 2.258 0.313 0.389 0.839 0.355 CA 1.720 32 residues pruned to eliminate duplicates Z: 19 13.484 2.204 0.196 0.481 0.833 0.500 CA 1.475 19 residues pruned to eliminate duplicates Z: 31 24.302 2.264 0.305 0.480 0.900 0.433 CA 1.703 31 residues pruned to eliminate duplicates Z: 12 9.852 2.145 0.060 0.355 0.909 0.545 N 1.680 12 residues pruned to eliminate duplicates Z: 37 20.314 2.230 0.277 0.392 0.806 0.472 CA 1.655 37 residues pruned to eliminate duplicates Z: 27 27.088 2.350 0.428 0.511 0.846 0.538 CB 1.849 27 residues pruned to eliminate duplicates Z: 6 4.315 1.600 0.269 0.373 1.000 0.600 CB 1.088 6 residues pruned to eliminate duplicates Z: 36 21.005 2.261 0.218 0.437 0.800 0.486 CA 1.720 36 residues pruned to eliminate duplicates Z: 35 21.351 2.246 0.224 0.472 0.824 0.471 CB 1.663 35 residues pruned to eliminate duplicates Z: 23 21.191 2.347 0.256 0.425 0.909 0.455 CA 1.822 23 residues pruned to eliminate duplicates Z: 25 23.212 2.369 0.364 0.452 0.875 0.500 CB 1.760 25 residues pruned to eliminate duplicates Z: 37 23.181 2.225 0.423 0.358 0.861 0.444 CA 1.652 37 residues pruned to eliminate duplicates Z: 24 21.242 2.317 0.545 0.374 0.826 0.435 CA 1.714 24 residues pruned to eliminate duplicates Z: 24 20.000 2.263 0.410 0.380 0.870 0.478 CB 1.709 24 residues pruned to eliminate duplicates Z: 28 18.418 2.236 0.293 0.379 0.778 0.407 CA 1.794 28 residues pruned to eliminate duplicates Z: 16 14.570 2.308 0.184 0.440 0.867 0.533 N 1.690 16 residues pruned to eliminate duplicates Z: 28 19.619 2.274 0.348 0.380 0.815 0.407 CA 1.717 28 residues pruned to eliminate duplicates Z: 20 19.574 2.314 0.425 0.418 0.842 0.316 CA 1.761 20 residues pruned to eliminate duplicates Z: 28 19.767 2.272 0.314 0.339 0.852 0.407 N 1.782 28 residues pruned to eliminate duplicates Z: 26 22.788 2.391 0.323 0.397 0.840 0.480 N 1.912 27 residues pruned to eliminate duplicates 108 residues left after pruning, divided into chains as follows: A: 8 B: 63 C: 37 CC for partial structure against native data = 11.89 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.704, Connect. = 0.731 for dens.mod. cycle 1 = 0.300, Contrast = 0.751, Connect. = 0.740 for dens.mod. cycle 2 = 0.300, Contrast = 0.850, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.852, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.850, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.846, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.842, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.837, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.833, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.829, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1480 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 173 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 22 19.240 2.329 0.391 0.435 0.857 0.524 CB 1.617 B: 40 30.206 2.314 0.355 0.660 0.974 0.641 CA 1.365 C: 24 25.913 2.193 0.275 0.906 1.000 0.870 CA 1.374 D: 27 19.315 2.265 0.193 0.482 0.846 0.462 CB 1.687 22 residues pruned to eliminate duplicates E: 22 26.718 2.240 0.445 0.878 0.905 0.857 CA 1.444 21 residues pruned to eliminate duplicates F: 22 27.476 2.250 0.372 0.869 0.857 0.476 CA 1.656 22 residues pruned to eliminate duplicates G: 36 18.030 2.154 0.190 0.421 0.771 0.457 CA 1.672 27 residues pruned to eliminate duplicates H: 13 16.957 2.029 0.649 0.817 0.917 0.583 CA 1.212 13 residues pruned to eliminate duplicates I: 6 7.125 2.187 -0.319 0.841 1.000 1.000 CA 1.595 6 residues pruned to eliminate duplicates J: 14 6.818 2.116 -0.208 0.468 0.923 0.462 CA 1.262 14 residues pruned to eliminate duplicates K: 9 5.206 1.814 -0.157 0.528 0.875 0.500 CB 1.338 L: 20 20.924 2.181 0.237 0.875 0.895 0.842 CA 1.446 20 residues pruned to eliminate duplicates M: 22 35.871 2.246 0.756 0.910 0.952 0.714 CA 1.478 22 residues pruned to eliminate duplicates N: 7 2.489 1.728 0.509 0.235 0.667 0.500 CB 0.795 4 residues pruned to eliminate duplicates O: 15 26.702 2.294 0.572 0.897 1.000 0.929 CA 1.417 15 residues pruned to eliminate duplicates P: 26 25.023 2.358 0.444 0.442 0.840 0.440 CA 1.858 37 residues pruned to eliminate duplicates Q: 26 22.162 2.103 0.261 0.910 0.960 0.760 CA 1.235 26 residues pruned to eliminate duplicates R: 24 24.698 2.192 0.313 0.929 0.957 0.826 CA 1.310 24 residues pruned to eliminate duplicates S: 40 28.836 2.360 0.218 0.634 0.923 0.513 CA 1.535 40 residues pruned to eliminate duplicates T: 23 30.582 2.221 0.489 0.873 1.000 0.727 CA 1.436 23 residues pruned to eliminate duplicates U: 8 9.048 2.200 0.182 0.622 0.714 0.714 CA 1.642 8 residues pruned to eliminate duplicates V: 25 24.655 2.109 0.495 0.880 0.917 0.708 CA 1.262 25 residues pruned to eliminate duplicates W: 26 17.757 2.280 0.272 0.367 0.800 0.480 CB 1.766 26 residues pruned to eliminate duplicates X: 25 36.287 2.164 0.729 0.940 1.000 0.542 CA 1.375 24 residues pruned to eliminate duplicates Y: 38 19.753 2.166 0.205 0.463 0.811 0.459 CA 1.593 27 residues pruned to eliminate duplicates Z: 40 26.585 2.290 0.215 0.614 0.872 0.641 CA 1.574 34 residues pruned to eliminate duplicates Z: 34 23.665 2.197 0.425 0.430 0.848 0.455 CA 1.668 38 residues pruned to eliminate duplicates Z: 24 18.955 2.200 0.325 0.891 0.783 0.522 CA 1.245 25 residues pruned to eliminate duplicates Z: 20 23.495 2.163 0.583 0.874 0.895 0.526 CA 1.280 20 residues pruned to eliminate duplicates Z: 25 19.683 2.108 0.170 0.876 1.000 0.833 CA 1.184 25 residues pruned to eliminate duplicates Z: 11 21.315 2.208 1.143 0.846 0.800 0.400 CA 1.322 11 residues pruned to eliminate duplicates Z: 18 16.263 2.117 0.213 0.553 0.941 0.706 CA 1.550 18 residues pruned to eliminate duplicates Z: 37 18.607 2.255 0.219 0.314 0.806 0.417 CA 1.721 37 residues pruned to eliminate duplicates Z: 13 19.636 2.144 0.796 0.847 0.750 0.583 CA 1.457 13 residues pruned to eliminate duplicates Z: 33 25.706 2.287 0.264 0.705 0.938 0.562 CA 1.392 33 residues pruned to eliminate duplicates Z: 10 4.321 1.781 0.319 0.273 0.889 0.444 CA 0.892 10 residues pruned to eliminate duplicates Z: 6 5.816 1.692 0.211 0.805 0.800 0.800 CB 1.217 Z: 27 19.089 2.262 0.249 0.438 0.808 0.462 CA 1.750 24 residues pruned to eliminate duplicates Z: 40 19.574 2.066 0.273 0.463 0.897 0.667 CA 1.380 40 residues pruned to eliminate duplicates Z: 57 36.090 2.254 0.376 0.673 0.893 0.625 CA 1.485 74 residues pruned to eliminate duplicates Z: 24 28.321 2.174 0.492 0.885 0.957 0.826 CA 1.373 24 residues pruned to eliminate duplicates Z: 9 9.987 2.059 0.498 0.495 0.750 0.625 CB 1.533 Z: 7 6.586 2.061 0.405 0.768 1.000 0.500 CB 0.732 7 residues pruned to eliminate duplicates Z: 20 31.055 2.283 0.814 0.858 0.789 0.263 CB 1.604 20 residues pruned to eliminate duplicates Z: 6 4.039 1.659 0.205 0.594 1.000 0.800 CB 0.826 6 residues pruned to eliminate duplicates Z: 6 3.359 1.827 0.303 0.158 0.800 0.400 C 1.199 Z: 25 25.047 2.164 0.432 0.894 0.875 0.750 CA 1.353 25 residues pruned to eliminate duplicates Z: 24 28.133 2.202 0.552 0.896 0.870 0.565 CA 1.414 24 residues pruned to eliminate duplicates Z: 33 27.129 2.255 0.337 0.644 0.906 0.625 CB 1.535 33 residues pruned to eliminate duplicates Z: 7 9.653 1.688 0.430 0.836 1.000 1.000 N 1.221 Z: 13 12.638 2.405 -0.045 0.522 1.000 0.583 CA 1.555 13 residues pruned to eliminate duplicates Z: 24 30.181 2.246 0.627 0.904 1.000 0.522 CA 1.227 24 residues pruned to eliminate duplicates Z: 43 30.788 2.248 0.358 0.686 0.905 0.381 CA 1.451 43 residues pruned to eliminate duplicates Z: 13 18.573 2.371 0.064 0.872 1.000 0.917 CB 1.549 13 residues pruned to eliminate duplicates Z: 25 23.417 2.101 0.393 0.882 1.000 0.708 CA 1.182 25 residues pruned to eliminate duplicates Z: 40 19.953 2.146 0.289 0.388 0.821 0.385 CA 1.584 40 residues pruned to eliminate duplicates Z: 21 16.486 2.193 0.081 0.480 1.000 0.550 CA 1.587 21 residues pruned to eliminate duplicates Z: 26 23.643 2.345 0.320 0.492 0.840 0.560 CA 1.834 26 residues pruned to eliminate duplicates Z: 38 32.067 2.238 0.554 0.703 0.892 0.324 CA 1.413 38 residues pruned to eliminate duplicates Z: 7 4.503 1.993 -0.142 0.344 0.833 0.500 C 1.528 Z: 10 14.740 2.191 0.717 0.864 0.667 0.444 CA 1.436 10 residues pruned to eliminate duplicates Z: 26 28.938 2.102 0.533 0.928 1.000 0.720 CA 1.257 26 residues pruned to eliminate duplicates Z: 20 20.048 2.142 0.414 0.888 0.842 0.737 CA 1.299 27 residues pruned to eliminate duplicates Z: 10 22.712 2.112 0.784 0.776 1.000 0.333 CB 1.575 10 residues pruned to eliminate duplicates Z: 11 18.826 2.145 0.788 0.814 0.800 0.300 CA 1.477 11 residues pruned to eliminate duplicates Z: 29 29.935 2.384 0.342 0.649 0.929 0.679 CB 1.657 29 residues pruned to eliminate duplicates Z: 12 5.453 1.490 0.084 0.435 1.000 0.545 O 1.088 10 residues pruned to eliminate duplicates Z: 7 8.337 2.130 0.568 0.519 1.000 0.833 CA 1.000 7 residues pruned to eliminate duplicates Z: 22 13.122 2.177 0.272 0.321 0.762 0.238 CB 1.652 22 residues pruned to eliminate duplicates Z: 24 35.061 2.162 0.608 0.911 1.000 0.478 CA 1.491 24 residues pruned to eliminate duplicates Z: 7 2.708 1.345 0.286 0.504 0.833 0.667 N 0.764 7 residues pruned to eliminate duplicates Z: 10 21.574 2.247 0.898 0.894 0.889 0.444 CA 1.361 10 residues pruned to eliminate duplicates Z: 22 23.168 2.218 0.522 0.862 0.810 0.381 CA 1.358 22 residues pruned to eliminate duplicates Z: 23 23.363 2.294 0.200 0.692 1.000 0.773 CB 1.518 23 residues pruned to eliminate duplicates Z: 14 20.436 2.278 0.230 0.932 1.000 1.000 CB 1.412 14 residues pruned to eliminate duplicates Z: 18 20.324 2.091 0.369 0.887 1.000 0.471 CB 1.242 18 residues pruned to eliminate duplicates Z: 11 17.070 2.284 0.932 0.828 0.800 0.500 CA 1.151 11 residues pruned to eliminate duplicates Z: 34 26.362 2.319 0.350 0.583 0.848 0.606 CA 1.596 34 residues pruned to eliminate duplicates Z: 22 29.103 2.245 0.513 0.895 0.952 0.619 CA 1.407 22 residues pruned to eliminate duplicates Z: 19 16.871 2.081 0.458 0.818 0.889 0.722 CA 1.119 19 residues pruned to eliminate duplicates Z: 14 9.972 2.102 0.252 0.389 0.769 0.615 CA 1.537 14 residues pruned to eliminate duplicates Z: 6 4.510 1.682 0.169 0.293 1.000 0.600 CA 1.293 Z: 9 10.304 2.047 0.095 0.584 1.000 0.750 CA 1.500 10 residues pruned to eliminate duplicates Z: 36 20.202 2.137 0.315 0.597 0.800 0.400 CA 1.385 36 residues pruned to eliminate duplicates Z: 24 28.387 2.209 0.444 0.913 0.957 0.696 CA 1.372 24 residues pruned to eliminate duplicates Z: 33 23.842 2.219 0.362 0.497 0.844 0.406 CA 1.657 34 residues pruned to eliminate duplicates Z: 7 2.760 1.787 0.207 0.448 0.833 0.333 CB 0.661 7 residues pruned to eliminate duplicates Z: 22 13.087 2.135 0.117 0.424 0.905 0.619 CA 1.433 22 residues pruned to eliminate duplicates Z: 14 11.019 2.045 0.567 0.870 0.846 0.308 CA 0.823 14 residues pruned to eliminate duplicates Z: 19 10.950 1.978 0.420 0.409 0.722 0.333 N 1.399 19 residues pruned to eliminate duplicates Z: 33 29.007 2.271 0.390 0.696 1.000 0.562 CA 1.358 33 residues pruned to eliminate duplicates Z: 42 25.498 2.264 0.303 0.583 0.878 0.512 CA 1.419 42 residues pruned to eliminate duplicates Z: 8 8.451 1.758 0.387 0.782 0.857 0.714 CA 1.193 Z: 22 19.052 2.311 0.167 0.463 0.905 0.524 CA 1.770 22 residues pruned to eliminate duplicates Z: 32 14.477 2.194 -0.013 0.479 0.774 0.484 CA 1.584 32 residues pruned to eliminate duplicates Z: 7 2.216 1.723 0.169 0.134 0.667 0.500 N 1.063 7 residues pruned to eliminate duplicates 6 0.764 1.559 -0.277 0.484 1.000 0.400 CB 0.308 ? Z: 10 4.123 1.681 0.160 0.360 0.889 0.667 CA 0.922 10 residues pruned to eliminate duplicates Z: 6 4.219 1.734 0.874 0.650 0.800 0.600 N 0.631 Z: 12 7.362 2.136 0.109 0.278 0.818 0.455 CB 1.472 12 residues pruned to eliminate duplicates Z: 9 5.787 1.648 0.324 0.745 0.875 0.875 N 0.860 Z: 32 30.506 2.280 0.512 0.521 0.871 0.548 CA 1.787 37 residues pruned to eliminate duplicates Z: 24 33.591 2.233 0.795 0.930 1.000 0.609 CA 1.222 23 residues pruned to eliminate duplicates Z: 15 6.518 1.655 0.179 0.307 0.857 0.571 CB 1.290 6 residues pruned to eliminate duplicates Z: 10 6.397 2.058 0.137 0.796 1.000 0.556 CA 0.703 10 residues pruned to eliminate duplicates Z: 37 33.693 2.389 0.436 0.672 0.917 0.667 CA 1.524 37 residues pruned to eliminate duplicates Z: 15 10.865 2.268 0.119 0.364 0.857 0.571 CA 1.544 15 residues pruned to eliminate duplicates Z: 8 4.575 2.070 -0.038 0.572 1.000 0.714 CB 0.810 7 residues pruned to eliminate duplicates Z: 27 26.041 2.337 0.293 0.638 1.000 0.654 CA 1.485 27 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 9 9.417 2.083 0.205 0.495 1.000 0.625 CA 1.333 8 residues pruned to eliminate duplicates Z: 7 3.527 1.401 0.886 0.416 0.833 0.333 CA 0.714 7 residues pruned to eliminate duplicates Z: 9 10.413 2.137 0.646 0.467 0.875 0.375 CA 1.237 9 residues pruned to eliminate duplicates Z: 25 32.392 2.175 0.620 0.900 1.000 0.583 CA 1.340 25 residues pruned to eliminate duplicates Z: 24 30.983 2.275 0.460 0.911 0.957 0.565 CA 1.442 24 residues pruned to eliminate duplicates Z: 26 24.863 2.128 0.467 0.899 0.920 0.680 CA 1.237 26 residues pruned to eliminate duplicates Z: 25 31.506 2.182 0.928 0.857 0.917 0.583 CA 1.228 25 residues pruned to eliminate duplicates Z: 22 25.976 2.203 0.700 0.911 0.952 0.619 CA 1.127 23 residues pruned to eliminate duplicates Z: 24 36.982 2.221 0.785 0.918 1.000 0.522 CA 1.372 24 residues pruned to eliminate duplicates Z: 57 44.832 2.313 0.527 0.687 0.946 0.536 CA 1.511 62 residues pruned to eliminate duplicates Z: 25 27.535 2.176 0.599 0.899 0.833 0.708 CA 1.386 24 residues pruned to eliminate duplicates Z: 25 25.843 2.173 0.448 0.887 0.917 0.667 CA 1.319 25 residues pruned to eliminate duplicates Z: 25 24.284 2.173 0.590 0.828 0.875 0.542 CA 1.235 25 residues pruned to eliminate duplicates Z: 18 20.855 2.328 0.601 0.851 0.882 0.588 CA 1.138 18 residues pruned to eliminate duplicates Z: 25 25.292 2.303 0.490 0.831 0.833 0.542 CA 1.356 25 residues pruned to eliminate duplicates Z: 61 38.031 2.310 0.416 0.694 0.867 0.567 CA 1.451 61 residues pruned to eliminate duplicates Z: 26 28.352 2.197 0.778 0.820 0.840 0.520 CA 1.310 26 residues pruned to eliminate duplicates Z: 25 23.186 2.156 0.498 0.846 0.792 0.375 CA 1.375 25 residues pruned to eliminate duplicates Z: 26 30.037 2.155 0.527 0.829 0.960 0.600 CA 1.431 26 residues pruned to eliminate duplicates Z: 25 29.081 2.165 0.531 0.896 1.000 0.667 CA 1.283 25 residues pruned to eliminate duplicates Z: 25 21.445 2.184 0.409 0.813 0.833 0.458 CA 1.300 25 residues pruned to eliminate duplicates Z: 25 22.596 2.101 0.565 0.858 0.833 0.500 CA 1.240 25 residues pruned to eliminate duplicates Z: 25 28.160 2.196 0.680 0.823 0.875 0.458 CA 1.346 25 residues pruned to eliminate duplicates Z: 24 33.942 2.220 0.794 0.900 0.913 0.478 CA 1.390 25 residues pruned to eliminate duplicates Z: 24 30.319 2.293 0.684 0.871 0.870 0.391 CA 1.373 24 residues pruned to eliminate duplicates Z: 56 38.559 2.342 0.396 0.672 0.873 0.455 CA 1.555 56 residues pruned to eliminate duplicates Z: 14 11.714 2.334 0.090 0.489 1.000 0.692 CA 1.291 14 residues pruned to eliminate duplicates Z: 15 11.902 2.417 -0.060 0.481 0.929 0.500 CA 1.536 15 residues pruned to eliminate duplicates Z: 21 14.642 2.256 0.153 0.413 0.900 0.500 CA 1.532 21 residues pruned to eliminate duplicates Z: 41 26.910 2.335 0.187 0.618 0.925 0.725 CA 1.484 41 residues pruned to eliminate duplicates Z: 33 20.446 2.222 0.071 0.523 0.969 0.594 CA 1.533 33 residues pruned to eliminate duplicates Z: 42 27.553 2.323 0.209 0.625 0.902 0.537 CA 1.509 42 residues pruned to eliminate duplicates Z: 36 29.230 2.335 0.249 0.622 0.943 0.571 CA 1.602 36 residues pruned to eliminate duplicates Z: 37 26.037 2.288 0.269 0.573 0.889 0.583 CA 1.567 37 residues pruned to eliminate duplicates Z: 34 23.927 2.355 0.152 0.590 0.909 0.697 CA 1.549 34 residues pruned to eliminate duplicates Z: 45 28.384 2.277 0.396 0.596 0.864 0.364 CA 1.422 45 residues pruned to eliminate duplicates Z: 33 24.710 2.415 0.203 0.653 0.875 0.438 CA 1.492 33 residues pruned to eliminate duplicates Z: 41 34.134 2.355 0.443 0.667 0.875 0.600 CA 1.555 41 residues pruned to eliminate duplicates Z: 37 24.582 2.346 0.186 0.569 0.861 0.528 CA 1.600 37 residues pruned to eliminate duplicates Z: 65 42.756 2.306 0.502 0.707 0.875 0.516 CA 1.461 65 residues pruned to eliminate duplicates Z: 41 30.334 2.356 0.288 0.612 0.925 0.575 CA 1.536 41 residues pruned to eliminate duplicates Z: 34 21.090 2.312 0.106 0.648 0.909 0.576 CA 1.376 34 residues pruned to eliminate duplicates Z: 32 24.703 2.375 0.097 0.607 0.968 0.710 CA 1.590 32 residues pruned to eliminate duplicates Z: 21 24.395 2.384 0.265 0.702 0.950 0.550 CA 1.585 21 residues pruned to eliminate duplicates Z: 35 21.389 2.279 0.222 0.535 0.882 0.529 CA 1.443 35 residues pruned to eliminate duplicates Z: 48 27.896 2.276 0.320 0.608 0.851 0.383 CA 1.436 48 residues pruned to eliminate duplicates Z: 63 37.414 2.309 0.437 0.723 0.823 0.484 CA 1.423 63 residues pruned to eliminate duplicates Z: 37 22.074 2.289 0.083 0.549 0.972 0.611 CA 1.454 37 residues pruned to eliminate duplicates Z: 58 37.852 2.323 0.380 0.700 0.860 0.474 CA 1.517 57 residues pruned to eliminate duplicates Z: 14 22.648 2.298 0.320 0.877 1.000 0.923 CB 1.504 14 residues pruned to eliminate duplicates Z: 27 22.945 2.385 0.172 0.664 0.885 0.615 CA 1.564 27 residues pruned to eliminate duplicates Z: 48 31.307 2.230 0.383 0.649 0.936 0.574 CA 1.377 48 residues pruned to eliminate duplicates Z: 36 25.934 2.342 0.232 0.598 0.914 0.629 CA 1.514 36 residues pruned to eliminate duplicates Z: 20 23.648 2.383 0.270 0.702 0.947 0.526 CB 1.574 20 residues pruned to eliminate duplicates Z: 45 32.805 2.271 0.462 0.590 0.909 0.568 CA 1.503 45 residues pruned to eliminate duplicates Z: 22 29.412 2.279 0.516 0.890 0.952 0.714 CA 1.404 22 residues pruned to eliminate duplicates Z: 40 26.444 2.277 0.305 0.613 0.897 0.487 CA 1.426 40 residues pruned to eliminate duplicates Z: 40 31.542 2.350 0.422 0.640 0.846 0.538 CA 1.567 40 residues pruned to eliminate duplicates Z: 25 32.798 2.335 0.551 0.770 0.917 0.417 CB 1.588 25 residues pruned to eliminate duplicates Z: 11 17.178 2.360 0.831 0.799 0.700 0.200 CA 1.382 11 residues pruned to eliminate duplicates Z: 11 17.938 2.336 0.887 0.794 0.700 0.300 CA 1.421 11 residues pruned to eliminate duplicates Z: 42 30.831 2.303 0.307 0.661 0.902 0.415 CA 1.527 42 residues pruned to eliminate duplicates Z: 45 28.494 2.179 0.448 0.592 0.864 0.409 CA 1.443 45 residues pruned to eliminate duplicates Z: 12 21.791 2.173 0.960 0.746 0.909 0.273 CA 1.362 11 residues pruned to eliminate duplicates Z: 6 4.832 1.635 0.120 0.387 1.000 0.800 CB 1.331 Z: 6 2.297 1.848 0.161 0.119 0.600 0.200 CA 1.290 5 residues pruned to eliminate duplicates Z: 6 5.946 1.916 0.360 0.359 1.000 0.800 CA 1.188 6 residues pruned to eliminate duplicates Z: 6 2.008 1.804 -0.436 0.394 0.800 0.600 CA 1.233 6 residues pruned to eliminate duplicates Z: 27 21.876 2.345 0.267 0.475 0.808 0.538 CA 1.832 29 residues pruned to eliminate duplicates Z: 6 6.854 1.952 0.899 0.293 0.800 0.600 CA 1.303 6 residues pruned to eliminate duplicates Z: 27 27.087 2.326 0.529 0.475 0.846 0.615 N 1.810 28 residues pruned to eliminate duplicates Z: 6 10.181 2.177 0.401 0.435 1.000 1.000 CA 1.597 6 residues pruned to eliminate duplicates Z: 35 23.395 2.194 0.272 0.403 0.941 0.529 CA 1.693 35 residues pruned to eliminate duplicates Z: 11 14.803 2.295 0.615 0.360 0.800 0.200 CA 1.836 11 residues pruned to eliminate duplicates Z: 35 23.065 2.228 0.329 0.346 0.912 0.441 CA 1.732 35 residues pruned to eliminate duplicates Z: 38 25.371 2.267 0.340 0.442 0.838 0.486 CA 1.740 38 residues pruned to eliminate duplicates Z: 37 24.574 2.294 0.314 0.433 0.833 0.500 CA 1.747 37 residues pruned to eliminate duplicates 108 residues left after pruning, divided into chains as follows: A: 7 B: 65 C: 36 CC for partial structure against native data = 12.17 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.703, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.749, Connect. = 0.739 for dens.mod. cycle 2 = 0.300, Contrast = 0.848, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.850, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.848, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.843, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.838, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.834, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.829, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.825, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1490 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 164 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 13.653 2.254 0.312 0.432 0.750 0.562 N 1.652 B: 20 19.031 2.311 0.260 0.452 1.000 0.684 CA 1.575 C: 24 27.458 2.207 0.491 0.874 0.957 0.696 CA 1.324 D: 25 24.054 2.419 0.272 0.517 0.833 0.583 CA 1.883 9 residues pruned to eliminate duplicates E: 25 31.558 2.220 0.534 0.926 1.000 0.792 CA 1.326 24 residues pruned to eliminate duplicates F: 24 18.191 2.122 0.356 0.863 0.870 0.826 CA 1.113 G: 10 7.795 2.158 0.318 0.358 0.778 0.667 CA 1.368 10 residues pruned to eliminate duplicates H: 35 26.744 2.310 0.118 0.660 0.971 0.618 CA 1.578 38 residues pruned to eliminate duplicates I: 22 24.026 2.137 0.422 0.891 1.000 0.905 CA 1.240 22 residues pruned to eliminate duplicates J: 17 20.558 2.294 0.146 0.904 1.000 0.875 CA 1.392 17 residues pruned to eliminate duplicates K: 17 25.349 2.095 0.795 0.913 0.875 0.562 CB 1.363 17 residues pruned to eliminate duplicates L: 7 4.177 1.834 -0.238 0.378 1.000 0.500 N 1.388 M: 36 25.491 2.322 0.403 0.421 0.829 0.514 CA 1.735 33 residues pruned to eliminate duplicates N: 20 13.128 2.275 0.239 0.341 0.737 0.316 CB 1.724 20 residues pruned to eliminate duplicates O: 36 25.950 2.306 0.315 0.457 0.857 0.457 CA 1.764 36 residues pruned to eliminate duplicates P: 13 11.937 1.997 0.182 0.860 0.917 0.667 CA 1.171 13 residues pruned to eliminate duplicates Q: 14 20.496 2.324 0.444 0.834 0.923 0.538 CB 1.376 14 residues pruned to eliminate duplicates R: 9 3.306 1.682 -0.257 0.616 0.750 0.750 CB 1.118 9 residues pruned to eliminate duplicates S: 36 26.000 2.242 0.377 0.453 0.886 0.543 CA 1.687 35 residues pruned to eliminate duplicates T: 42 25.413 2.229 0.280 0.642 0.878 0.537 CA 1.388 42 residues pruned to eliminate duplicates U: 23 21.660 2.143 0.417 0.875 0.909 0.636 CA 1.217 23 residues pruned to eliminate duplicates V: 15 16.529 2.280 0.204 0.856 0.929 0.857 CB 1.278 15 residues pruned to eliminate duplicates W: 17 8.887 2.101 0.245 0.307 0.750 0.250 CA 1.404 15 residues pruned to eliminate duplicates X: 15 16.319 2.258 0.281 0.501 0.857 0.500 CA 1.758 16 residues pruned to eliminate duplicates Y: 38 21.123 2.241 0.316 0.409 0.757 0.459 CA 1.711 38 residues pruned to eliminate duplicates Z: 38 26.647 2.299 0.213 0.576 0.946 0.514 CA 1.543 38 residues pruned to eliminate duplicates Z: 22 27.002 2.135 0.712 0.884 0.905 0.429 CB 1.287 21 residues pruned to eliminate duplicates Z: 25 33.683 2.218 0.589 0.913 1.000 0.917 CA 1.381 25 residues pruned to eliminate duplicates Z: 26 24.854 2.182 0.506 0.875 0.840 0.400 CA 1.310 26 residues pruned to eliminate duplicates Z: 8 8.928 2.171 -0.196 0.849 1.000 0.714 CA 1.432 8 residues pruned to eliminate duplicates Z: 37 25.966 2.321 0.265 0.617 0.944 0.611 CA 1.397 37 residues pruned to eliminate duplicates Z: 23 20.116 2.204 0.281 0.888 0.909 0.818 CA 1.204 23 residues pruned to eliminate duplicates Z: 11 7.817 2.135 0.039 0.386 0.800 0.600 CA 1.571 11 residues pruned to eliminate duplicates Z: 26 20.659 2.352 0.368 0.403 0.760 0.360 CB 1.871 26 residues pruned to eliminate duplicates Z: 19 12.785 2.035 0.309 0.444 0.778 0.389 N 1.541 19 residues pruned to eliminate duplicates Z: 14 6.654 2.030 0.140 0.443 0.846 0.538 CA 0.998 14 residues pruned to eliminate duplicates Z: 26 19.764 2.131 0.283 0.891 1.000 0.760 CA 1.039 26 residues pruned to eliminate duplicates Z: 25 30.192 2.248 0.503 0.916 1.000 0.708 CA 1.288 25 residues pruned to eliminate duplicates Z: 26 28.698 2.169 0.722 0.892 0.880 0.520 CA 1.255 26 residues pruned to eliminate duplicates Z: 25 35.961 2.234 0.630 0.942 1.000 0.875 CA 1.398 25 residues pruned to eliminate duplicates Z: 10 8.413 1.871 0.434 0.493 0.889 0.556 CA 1.185 Z: 19 17.597 2.012 0.643 0.877 0.778 0.611 CA 1.172 19 residues pruned to eliminate duplicates Z: 8 13.571 2.277 0.420 0.650 0.857 0.714 CA 1.610 9 residues pruned to eliminate duplicates Z: 9 8.242 1.995 0.398 0.438 0.875 0.500 CA 1.273 9 residues pruned to eliminate duplicates Z: 24 31.839 2.219 0.580 0.907 0.957 0.565 CB 1.407 24 residues pruned to eliminate duplicates Z: 7 4.807 1.530 -0.004 0.709 1.000 0.833 CB 1.065 7 residues pruned to eliminate duplicates Z: 20 30.593 2.153 0.803 0.881 0.947 0.526 CB 1.382 20 residues pruned to eliminate duplicates Z: 26 23.923 2.152 0.506 0.904 0.960 0.560 CA 1.095 26 residues pruned to eliminate duplicates Z: 36 27.120 2.370 0.282 0.617 0.914 0.600 CA 1.477 36 residues pruned to eliminate duplicates Z: 25 31.663 2.222 0.702 0.932 0.917 0.500 CA 1.302 25 residues pruned to eliminate duplicates Z: 7 8.341 2.029 0.376 0.499 1.000 0.833 CA 1.221 7 residues pruned to eliminate duplicates Z: 33 30.389 2.215 0.512 0.775 0.906 0.344 CA 1.388 33 residues pruned to eliminate duplicates Z: 24 33.051 2.221 0.537 0.921 1.000 0.739 CA 1.421 24 residues pruned to eliminate duplicates Z: 14 13.577 2.298 -0.119 0.548 1.000 0.769 CA 1.776 14 residues pruned to eliminate duplicates Z: 11 21.285 2.272 0.754 0.832 0.900 0.500 CA 1.409 12 residues pruned to eliminate duplicates Z: 18 14.557 2.233 0.088 0.420 0.941 0.529 CA 1.678 17 residues pruned to eliminate duplicates Z: 24 26.004 2.168 0.504 0.860 0.913 0.348 CB 1.339 23 residues pruned to eliminate duplicates Z: 6 5.641 2.060 -0.074 0.307 1.000 0.400 C 1.640 6 residues pruned to eliminate duplicates Z: 9 5.711 1.774 -0.055 0.608 0.875 0.875 CB 1.241 Z: 34 16.527 2.193 0.171 0.353 0.758 0.455 N 1.734 35 residues pruned to eliminate duplicates Z: 6 2.407 1.895 -0.016 0.576 0.600 0.400 CB 0.893 6 residues pruned to eliminate duplicates Z: 19 20.602 2.166 0.330 0.830 1.000 0.722 CA 1.267 19 residues pruned to eliminate duplicates Z: 12 17.579 2.167 0.932 0.833 0.636 0.182 CA 1.492 12 residues pruned to eliminate duplicates Z: 34 29.029 2.276 0.300 0.732 0.970 0.727 CA 1.431 34 residues pruned to eliminate duplicates Z: 25 34.415 2.232 0.576 0.898 0.958 0.500 CA 1.490 25 residues pruned to eliminate duplicates Z: 6 7.693 1.800 0.423 0.675 1.000 0.800 N 1.144 Z: 37 23.712 2.295 0.147 0.628 0.917 0.556 CA 1.452 37 residues pruned to eliminate duplicates Z: 7 4.851 1.760 0.486 0.389 0.667 0.667 CA 1.278 7 residues pruned to eliminate duplicates Z: 25 31.570 2.204 0.534 0.888 0.958 0.625 CA 1.433 25 residues pruned to eliminate duplicates Z: 6 3.393 1.659 0.147 0.455 0.600 0.600 O 1.390 Z: 8 4.455 1.997 -0.049 0.270 0.857 0.571 CA 1.343 8 residues pruned to eliminate duplicates Z: 26 29.293 2.142 0.456 0.904 1.000 0.880 CA 1.339 26 residues pruned to eliminate duplicates Z: 22 33.660 2.255 0.928 0.927 0.952 0.714 CA 1.243 22 residues pruned to eliminate duplicates Z: 26 25.339 2.176 0.322 0.904 0.960 0.600 CA 1.307 26 residues pruned to eliminate duplicates Z: 34 24.393 2.258 0.340 0.456 0.848 0.515 CB 1.729 34 residues pruned to eliminate duplicates Z: 10 4.978 1.771 0.289 0.291 0.778 0.444 CB 1.182 10 residues pruned to eliminate duplicates Z: 22 23.862 2.205 0.459 0.846 0.952 0.667 CA 1.263 22 residues pruned to eliminate duplicates 10 1.631 1.679 0.141 0.276 0.778 0.667 CB 0.470 ? Z: 22 35.475 2.203 0.725 0.888 0.952 0.476 CA 1.541 22 residues pruned to eliminate duplicates Z: 13 6.210 1.879 0.229 0.378 0.833 0.250 CB 1.061 13 residues pruned to eliminate duplicates Z: 37 19.950 2.250 0.336 0.341 0.806 0.500 CA 1.632 37 residues pruned to eliminate duplicates Z: 8 8.768 2.314 0.382 0.832 0.571 0.571 CA 1.361 8 residues pruned to eliminate duplicates Z: 18 12.099 2.167 0.025 0.400 0.882 0.647 CA 1.663 18 residues pruned to eliminate duplicates Z: 22 31.899 2.226 0.663 0.889 1.000 0.714 CA 1.354 22 residues pruned to eliminate duplicates Z: 28 22.449 2.112 0.210 0.568 0.963 0.556 CA 1.643 28 residues pruned to eliminate duplicates Z: 33 24.591 2.319 0.309 0.463 0.875 0.500 CA 1.700 33 residues pruned to eliminate duplicates Z: 6 4.402 2.152 -0.319 0.574 1.000 0.400 CB 1.251 5 residues pruned to eliminate duplicates Z: 32 16.142 2.187 0.077 0.461 0.871 0.452 CB 1.471 32 residues pruned to eliminate duplicates Z: 11 15.620 2.095 0.637 0.697 0.900 0.600 CA 1.338 11 residues pruned to eliminate duplicates Z: 6 3.678 2.109 0.124 0.298 0.600 0.400 CA 1.449 6 residues pruned to eliminate duplicates Z: 22 10.816 2.106 0.067 0.506 0.857 0.667 CA 1.217 22 residues pruned to eliminate duplicates Z: 7 5.319 2.003 0.011 0.597 0.833 0.500 CB 1.173 7 residues pruned to eliminate duplicates Z: 18 26.019 2.174 0.742 0.877 0.824 0.353 CA 1.469 18 residues pruned to eliminate duplicates Z: 42 29.448 2.266 0.355 0.657 0.878 0.561 CA 1.474 44 residues pruned to eliminate duplicates Z: 21 17.333 2.071 0.170 0.852 0.900 0.650 CA 1.314 21 residues pruned to eliminate duplicates Z: 18 10.509 2.133 0.218 0.424 0.824 0.588 CA 1.289 18 residues pruned to eliminate duplicates Z: 32 23.633 2.246 0.224 0.516 0.871 0.581 N 1.745 32 residues pruned to eliminate duplicates Z: 6 3.474 2.106 0.254 0.171 0.600 0.400 CA 1.460 6 residues pruned to eliminate duplicates Z: 9 21.929 2.192 0.918 0.915 1.000 0.625 CA 1.303 9 residues pruned to eliminate duplicates Z: 11 13.970 2.277 0.509 0.712 0.900 0.800 CB 1.179 11 residues pruned to eliminate duplicates Z: 54 40.232 2.311 0.440 0.700 0.925 0.585 CA 1.497 59 residues pruned to eliminate duplicates Z: 14 10.544 2.041 0.174 0.850 0.692 0.231 CA 1.306 14 residues pruned to eliminate duplicates Z: 8 10.476 1.921 0.414 0.633 1.000 0.571 CA 1.286 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 9.237 2.059 0.436 0.471 0.714 0.429 CB 1.702 9 residues pruned to eliminate duplicates Z: 6 3.963 1.766 0.691 0.368 0.600 0.600 CA 1.139 6 residues pruned to eliminate duplicates Z: 9 11.203 2.133 0.674 0.430 0.875 0.625 CA 1.363 9 residues pruned to eliminate duplicates Z: 6 4.336 1.734 0.583 0.412 0.800 0.800 CA 0.968 6 residues pruned to eliminate duplicates Z: 18 13.737 1.998 0.521 0.502 0.824 0.529 CA 1.329 26 residues pruned to eliminate duplicates Z: 37 36.908 2.359 0.498 0.739 0.944 0.528 CA 1.488 34 residues pruned to eliminate duplicates Z: 26 26.942 2.198 0.475 0.925 0.920 0.600 CA 1.268 26 residues pruned to eliminate duplicates Z: 61 44.614 2.330 0.427 0.702 0.950 0.533 CA 1.518 61 residues pruned to eliminate duplicates Z: 28 26.946 2.139 0.540 0.806 0.889 0.519 CA 1.357 28 residues pruned to eliminate duplicates Z: 23 39.766 2.328 0.753 0.904 1.000 0.409 CA 1.480 23 residues pruned to eliminate duplicates Z: 59 43.164 2.362 0.431 0.727 0.914 0.638 CA 1.495 59 residues pruned to eliminate duplicates Z: 23 32.967 2.338 0.638 0.927 0.955 0.591 CA 1.347 23 residues pruned to eliminate duplicates Z: 40 35.327 2.358 0.478 0.719 0.949 0.564 CA 1.403 40 residues pruned to eliminate duplicates Z: 24 42.561 2.300 0.847 0.945 1.000 0.609 CA 1.445 24 residues pruned to eliminate duplicates Z: 25 31.785 2.232 0.701 0.900 0.917 0.708 CA 1.332 25 residues pruned to eliminate duplicates Z: 27 21.817 2.207 0.481 0.823 0.769 0.500 CA 1.286 27 residues pruned to eliminate duplicates Z: 25 30.211 2.248 0.702 0.879 0.833 0.417 CA 1.402 25 residues pruned to eliminate duplicates Z: 25 34.833 2.325 0.779 0.875 0.875 0.417 CA 1.429 25 residues pruned to eliminate duplicates Z: 23 39.051 2.334 0.727 0.919 0.955 0.455 CA 1.525 23 residues pruned to eliminate duplicates Z: 25 24.193 2.274 0.683 0.838 0.708 0.292 CA 1.362 25 residues pruned to eliminate duplicates Z: 24 45.872 2.337 0.827 0.931 1.000 0.391 CA 1.566 24 residues pruned to eliminate duplicates Z: 59 43.120 2.356 0.527 0.700 0.862 0.466 CA 1.522 59 residues pruned to eliminate duplicates Z: 65 47.920 2.325 0.507 0.747 0.922 0.531 CA 1.487 64 residues pruned to eliminate duplicates Z: 12 13.916 2.039 0.625 0.883 0.727 0.545 CB 1.260 12 residues pruned to eliminate duplicates Z: 61 37.096 2.296 0.391 0.695 0.850 0.483 CA 1.476 61 residues pruned to eliminate duplicates Z: 25 32.804 2.221 0.766 0.852 0.875 0.333 CA 1.443 26 residues pruned to eliminate duplicates Z: 25 35.635 2.182 1.016 0.920 0.875 0.458 CA 1.331 25 residues pruned to eliminate duplicates Z: 56 33.991 2.304 0.385 0.678 0.836 0.400 CA 1.457 56 residues pruned to eliminate duplicates Z: 56 35.182 2.317 0.372 0.633 0.873 0.509 CA 1.509 56 residues pruned to eliminate duplicates Z: 23 16.395 2.170 0.235 0.460 0.909 0.545 CA 1.494 23 residues pruned to eliminate duplicates Z: 22 16.794 2.294 0.185 0.438 0.952 0.524 CA 1.508 22 residues pruned to eliminate duplicates Z: 34 22.255 2.204 0.191 0.576 0.909 0.667 CA 1.510 34 residues pruned to eliminate duplicates Z: 25 17.364 2.289 0.133 0.481 0.917 0.500 CA 1.521 25 residues pruned to eliminate duplicates Z: 19 16.237 2.399 0.172 0.442 0.944 0.556 CA 1.530 19 residues pruned to eliminate duplicates Z: 65 46.466 2.334 0.494 0.708 0.922 0.547 CA 1.495 65 residues pruned to eliminate duplicates Z: 58 41.301 2.312 0.635 0.688 0.860 0.526 CA 1.417 59 residues pruned to eliminate duplicates Z: 6 3.095 1.734 0.096 0.352 1.000 0.400 CA 0.855 6 residues pruned to eliminate duplicates Z: 26 12.546 2.221 0.052 0.435 0.800 0.400 CA 1.437 26 residues pruned to eliminate duplicates Z: 35 22.329 2.374 0.167 0.631 0.853 0.618 CA 1.432 35 residues pruned to eliminate duplicates Z: 42 30.893 2.331 0.269 0.629 0.951 0.610 CA 1.518 41 residues pruned to eliminate duplicates Z: 18 21.542 2.349 0.173 0.849 0.941 0.529 CA 1.495 18 residues pruned to eliminate duplicates Z: 41 26.319 2.304 0.300 0.606 0.925 0.600 CA 1.358 41 residues pruned to eliminate duplicates Z: 42 32.066 2.337 0.366 0.615 0.927 0.585 CA 1.518 42 residues pruned to eliminate duplicates Z: 36 23.750 2.334 0.185 0.613 0.914 0.686 CA 1.427 36 residues pruned to eliminate duplicates Z: 59 47.478 2.330 0.501 0.737 0.948 0.431 CA 1.520 59 residues pruned to eliminate duplicates Z: 20 20.689 2.211 0.199 0.910 0.947 0.842 CA 1.340 20 residues pruned to eliminate duplicates Z: 46 26.634 2.254 0.284 0.634 0.867 0.533 CA 1.396 46 residues pruned to eliminate duplicates Z: 22 22.590 2.349 0.397 0.818 0.810 0.524 CA 1.409 22 residues pruned to eliminate duplicates Z: 65 47.779 2.337 0.569 0.717 0.922 0.484 CA 1.452 65 residues pruned to eliminate duplicates Z: 22 21.568 2.198 0.482 0.682 0.857 0.571 CB 1.426 22 residues pruned to eliminate duplicates Z: 29 24.705 2.301 0.323 0.727 0.893 0.607 CA 1.400 29 residues pruned to eliminate duplicates Z: 23 24.376 2.163 0.556 0.887 1.000 0.864 CA 1.113 23 residues pruned to eliminate duplicates Z: 34 28.143 2.405 0.314 0.625 0.909 0.455 CA 1.515 34 residues pruned to eliminate duplicates Z: 41 29.581 2.352 0.289 0.649 0.950 0.525 CA 1.414 41 residues pruned to eliminate duplicates Z: 23 25.735 2.181 0.585 0.877 0.864 0.545 CA 1.335 23 residues pruned to eliminate duplicates Z: 11 25.357 2.329 1.106 0.793 0.900 0.400 CA 1.404 12 residues pruned to eliminate duplicates Z: 13 20.961 2.101 0.909 0.862 0.917 0.833 CA 1.209 13 residues pruned to eliminate duplicates Z: 41 31.495 2.358 0.452 0.641 0.800 0.400 CA 1.593 41 residues pruned to eliminate duplicates Z: 41 29.992 2.296 0.438 0.645 0.900 0.375 CA 1.394 41 residues pruned to eliminate duplicates Z: 12 25.823 2.289 1.063 0.793 0.909 0.364 CA 1.403 12 residues pruned to eliminate duplicates Z: 13 27.584 2.264 1.147 0.805 0.917 0.417 CA 1.369 12 residues pruned to eliminate duplicates Z: 15 24.423 2.168 0.830 0.858 0.857 0.286 CA 1.414 15 residues pruned to eliminate duplicates Z: 12 15.101 2.146 0.868 0.747 0.727 0.182 CA 1.252 12 residues pruned to eliminate duplicates Z: 37 23.842 2.239 0.275 0.447 0.861 0.528 N 1.706 37 residues pruned to eliminate duplicates Z: 24 19.125 2.343 0.254 0.432 0.783 0.565 CA 1.861 24 residues pruned to eliminate duplicates Z: 28 23.432 2.345 0.339 0.471 0.815 0.630 N 1.814 26 residues pruned to eliminate duplicates Z: 6 3.564 1.711 0.286 0.253 1.000 0.600 CA 0.962 6 residues pruned to eliminate duplicates Z: 14 20.311 2.466 0.290 0.616 0.846 0.692 CA 1.876 14 residues pruned to eliminate duplicates Z: 35 24.748 2.286 0.320 0.461 0.853 0.382 CA 1.717 35 residues pruned to eliminate duplicates Z: 35 24.710 2.343 0.272 0.440 0.853 0.471 N 1.774 35 residues pruned to eliminate duplicates Z: 37 25.344 2.299 0.296 0.421 0.861 0.556 CA 1.787 37 residues pruned to eliminate duplicates Z: 35 26.235 2.335 0.306 0.442 0.882 0.529 CA 1.776 35 residues pruned to eliminate duplicates Z: 34 26.119 2.353 0.357 0.434 0.818 0.485 CA 1.863 34 residues pruned to eliminate duplicates Z: 36 25.379 2.340 0.329 0.427 0.829 0.571 CA 1.796 36 residues pruned to eliminate duplicates Z: 35 25.809 2.309 0.329 0.433 0.853 0.382 N 1.812 35 residues pruned to eliminate duplicates Z: 37 27.212 2.327 0.412 0.405 0.833 0.444 CA 1.830 37 residues pruned to eliminate duplicates Z: 32 28.249 2.376 0.358 0.493 0.871 0.548 CA 1.818 32 residues pruned to eliminate duplicates Z: 28 23.931 2.345 0.407 0.417 0.815 0.519 CA 1.868 28 residues pruned to eliminate duplicates Z: 35 25.412 2.340 0.335 0.426 0.824 0.529 CA 1.829 35 residues pruned to eliminate duplicates Z: 27 22.567 2.298 0.407 0.438 0.808 0.462 N 1.806 27 residues pruned to eliminate duplicates Z: 32 22.544 2.287 0.394 0.334 0.903 0.452 N 1.687 32 residues pruned to eliminate duplicates Z: 10 18.021 2.415 0.512 0.524 0.889 0.222 N 1.806 10 residues pruned to eliminate duplicates Z: 35 24.627 2.303 0.337 0.401 0.882 0.441 CA 1.726 35 residues pruned to eliminate duplicates Z: 21 16.845 2.263 0.552 0.334 0.750 0.350 CA 1.713 21 residues pruned to eliminate duplicates Z: 25 20.586 2.323 0.341 0.358 0.875 0.333 CA 1.797 25 residues pruned to eliminate duplicates Z: 35 19.805 2.319 0.243 0.329 0.794 0.412 CA 1.789 35 residues pruned to eliminate duplicates Z: 37 25.733 2.288 0.368 0.444 0.861 0.611 CA 1.686 37 residues pruned to eliminate duplicates Z: 20 15.533 2.235 0.514 0.351 0.737 0.474 CB 1.678 20 residues pruned to eliminate duplicates Z: 6 3.424 1.718 -0.093 0.342 0.800 0.800 CB 1.459 6 residues pruned to eliminate duplicates Z: 19 16.622 2.343 0.372 0.371 0.778 0.222 CA 1.799 19 residues pruned to eliminate duplicates Z: 35 21.281 2.323 0.206 0.386 0.824 0.471 CA 1.785 37 residues pruned to eliminate duplicates 101 residues left after pruning, divided into chains as follows: A: 65 B: 36 CC for partial structure against native data = 11.23 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.707, Connect. = 0.729 for dens.mod. cycle 1 = 0.300, Contrast = 0.750, Connect. = 0.737 for dens.mod. cycle 2 = 0.300, Contrast = 0.842, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.846, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.843, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.838, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.832, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.827, Connect. = 0.775 for dens.mod. cycle 8 = 0.300, Contrast = 0.821, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.817, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1485 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 172 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 36 24.253 2.301 0.274 0.430 0.886 0.543 CA 1.698 B: 16 18.633 2.325 0.151 0.883 1.000 0.733 CA 1.300 C: 35 26.054 2.359 0.316 0.475 0.853 0.471 CA 1.731 35 residues pruned to eliminate duplicates D: 15 16.162 2.300 0.628 0.865 0.786 0.214 CB 1.075 E: 16 20.537 2.067 0.697 0.815 1.000 0.533 CA 1.149 9 residues pruned to eliminate duplicates F: 34 19.620 2.291 0.102 0.399 0.848 0.455 N 1.774 34 residues pruned to eliminate duplicates G: 26 30.323 2.211 0.694 0.923 0.960 0.640 CA 1.186 16 residues pruned to eliminate duplicates H: 36 21.141 2.258 0.217 0.388 0.829 0.543 CA 1.767 36 residues pruned to eliminate duplicates I: 13 6.015 1.827 0.218 0.296 0.833 0.250 CA 1.176 J: 18 21.349 2.253 0.322 0.856 0.941 0.765 CA 1.362 16 residues pruned to eliminate duplicates K: 7 6.065 2.041 -0.334 0.654 1.000 0.667 O 1.578 L: 16 21.952 2.251 0.321 0.843 0.933 0.733 CB 1.521 17 residues pruned to eliminate duplicates M: 16 15.033 2.199 0.261 0.856 0.933 0.667 CA 1.106 16 residues pruned to eliminate duplicates N: 8 10.198 2.072 0.294 0.863 0.857 0.714 CA 1.230 8 residues pruned to eliminate duplicates O: 18 12.161 2.244 0.122 0.472 0.882 0.706 CA 1.366 8 residues pruned to eliminate duplicates P: 21 16.117 2.188 0.400 0.370 0.800 0.300 CA 1.690 21 residues pruned to eliminate duplicates Q: 25 28.133 2.223 0.437 0.899 0.958 0.708 CA 1.341 25 residues pruned to eliminate duplicates R: 34 25.284 2.296 0.353 0.455 0.848 0.424 CA 1.748 34 residues pruned to eliminate duplicates S: 18 21.179 2.301 0.309 0.875 0.882 0.765 CA 1.406 17 residues pruned to eliminate duplicates T: 18 19.041 2.172 0.248 0.849 0.941 0.824 CA 1.342 18 residues pruned to eliminate duplicates U: 8 6.182 2.103 0.052 0.437 1.000 0.429 CB 1.127 8 residues pruned to eliminate duplicates V: 23 23.850 2.244 0.384 0.870 0.909 0.864 CA 1.315 23 residues pruned to eliminate duplicates W: 24 14.231 2.180 0.123 0.347 0.826 0.304 CB 1.731 24 residues pruned to eliminate duplicates X: 24 17.227 2.279 0.155 0.393 0.826 0.522 N 1.849 24 residues pruned to eliminate duplicates Y: 37 20.393 2.278 0.191 0.398 0.833 0.500 CA 1.674 37 residues pruned to eliminate duplicates Z: 20 34.870 2.407 0.523 0.892 1.000 0.737 CA 1.568 22 residues pruned to eliminate duplicates Z: 26 23.021 2.185 0.352 0.916 0.960 0.720 CA 1.147 26 residues pruned to eliminate duplicates Z: 13 16.604 2.195 0.715 0.819 0.833 0.500 CA 1.159 12 residues pruned to eliminate duplicates Z: 25 25.551 2.296 0.352 0.909 0.958 0.750 CA 1.245 25 residues pruned to eliminate duplicates Z: 24 26.917 2.153 0.662 0.909 0.783 0.435 CB 1.423 24 residues pruned to eliminate duplicates Z: 18 14.984 2.232 0.173 0.480 0.882 0.647 CA 1.606 18 residues pruned to eliminate duplicates Z: 31 21.625 2.339 0.199 0.601 0.867 0.500 CA 1.475 32 residues pruned to eliminate duplicates Z: 18 19.032 1.961 0.605 0.890 1.000 0.588 CA 1.055 18 residues pruned to eliminate duplicates Z: 21 24.223 2.283 0.497 0.877 0.900 0.750 CA 1.278 21 residues pruned to eliminate duplicates Z: 25 28.140 2.178 0.689 0.916 0.917 0.625 CA 1.203 25 residues pruned to eliminate duplicates Z: 23 18.275 2.160 0.195 0.895 0.955 0.682 CA 1.133 23 residues pruned to eliminate duplicates Z: 18 12.927 2.114 0.251 0.428 0.882 0.471 N 1.449 18 residues pruned to eliminate duplicates Z: 9 7.811 2.034 0.019 0.883 1.000 0.625 CA 0.963 9 residues pruned to eliminate duplicates Z: 17 18.771 2.241 0.099 0.881 1.000 0.938 CB 1.380 17 residues pruned to eliminate duplicates Z: 15 19.220 2.111 0.614 0.880 1.000 0.714 CA 1.092 15 residues pruned to eliminate duplicates Z: 25 23.001 2.200 0.360 0.903 1.000 0.875 CA 1.119 25 residues pruned to eliminate duplicates Z: 13 8.835 1.997 0.347 0.313 0.833 0.500 CB 1.399 13 residues pruned to eliminate duplicates Z: 17 11.632 2.217 -0.001 0.468 0.875 0.812 CA 1.550 17 residues pruned to eliminate duplicates Z: 22 23.035 2.365 0.281 0.488 0.905 0.619 N 1.858 22 residues pruned to eliminate duplicates Z: 42 25.208 2.299 0.246 0.611 0.878 0.610 CA 1.408 42 residues pruned to eliminate duplicates Z: 37 23.929 2.256 0.246 0.585 0.833 0.500 CA 1.568 37 residues pruned to eliminate duplicates Z: 13 19.155 2.106 0.769 0.850 0.750 0.333 CA 1.466 13 residues pruned to eliminate duplicates Z: 26 32.346 2.175 0.637 0.897 0.920 0.320 CB 1.414 26 residues pruned to eliminate duplicates Z: 26 23.739 2.224 0.466 0.901 0.880 0.680 CA 1.181 26 residues pruned to eliminate duplicates Z: 13 8.670 1.949 0.153 0.468 1.000 0.250 CA 1.151 13 residues pruned to eliminate duplicates Z: 60 41.123 2.361 0.441 0.728 0.881 0.508 CA 1.454 66 residues pruned to eliminate duplicates Z: 28 28.357 2.129 0.539 0.870 0.926 0.370 CA 1.313 28 residues pruned to eliminate duplicates Z: 27 33.837 2.184 0.741 0.926 0.923 0.538 CA 1.326 27 residues pruned to eliminate duplicates Z: 7 4.082 2.227 -0.026 0.410 0.833 0.500 CB 1.014 Z: 18 14.019 2.218 0.248 0.416 0.882 0.471 CB 1.519 18 residues pruned to eliminate duplicates Z: 21 22.827 2.239 0.381 0.726 0.900 0.500 CA 1.496 21 residues pruned to eliminate duplicates Z: 31 28.065 2.307 0.367 0.565 0.867 0.600 N 1.760 31 residues pruned to eliminate duplicates Z: 27 34.381 2.129 0.799 0.890 0.923 0.615 CA 1.372 27 residues pruned to eliminate duplicates Z: 24 24.926 2.262 0.632 0.872 0.913 0.478 CA 1.124 24 residues pruned to eliminate duplicates Z: 7 4.718 1.844 0.166 0.315 0.833 0.500 CA 1.319 7 residues pruned to eliminate duplicates Z: 7 3.183 2.073 -0.164 0.339 0.833 0.333 CB 1.073 7 residues pruned to eliminate duplicates Z: 30 20.701 2.197 0.134 0.664 0.931 0.793 CA 1.424 30 residues pruned to eliminate duplicates Z: 8 13.197 2.149 0.962 0.747 0.857 0.571 CA 1.107 8 residues pruned to eliminate duplicates Z: 21 26.374 2.281 0.259 0.894 0.950 0.750 CA 1.550 21 residues pruned to eliminate duplicates Z: 26 29.804 2.179 0.619 0.909 0.880 0.280 CA 1.363 26 residues pruned to eliminate duplicates Z: 19 17.213 2.192 0.120 0.898 0.944 0.722 CA 1.252 19 residues pruned to eliminate duplicates Z: 23 20.846 2.160 0.445 0.804 0.909 0.545 CA 1.201 23 residues pruned to eliminate duplicates Z: 10 6.324 1.970 0.024 0.387 0.889 0.444 CA 1.326 10 residues pruned to eliminate duplicates Z: 25 29.447 2.222 0.540 0.927 0.917 0.542 CA 1.343 25 residues pruned to eliminate duplicates Z: 6 5.170 1.746 0.132 0.784 1.000 0.600 N 0.912 Z: 21 13.106 2.299 0.168 0.401 0.950 0.750 CA 1.276 21 residues pruned to eliminate duplicates Z: 32 23.007 2.273 0.246 0.608 0.871 0.484 CB 1.513 32 residues pruned to eliminate duplicates Z: 40 15.588 2.170 0.197 0.546 0.744 0.487 CA 1.235 40 residues pruned to eliminate duplicates Z: 37 29.248 2.325 0.238 0.632 0.944 0.639 CA 1.584 37 residues pruned to eliminate duplicates Z: 6 3.851 1.817 0.575 0.806 0.800 0.800 CA 0.576 Z: 7 2.242 1.501 0.042 0.493 0.833 0.833 CA 0.707 7 residues pruned to eliminate duplicates Z: 26 34.284 2.211 0.709 0.928 0.960 0.680 CA 1.324 26 residues pruned to eliminate duplicates Z: 26 27.335 2.245 0.645 0.911 0.840 0.680 CA 1.249 26 residues pruned to eliminate duplicates Z: 37 32.594 2.358 0.317 0.652 0.972 0.667 CA 1.562 37 residues pruned to eliminate duplicates Z: 9 5.931 1.906 -0.062 0.558 0.875 0.375 N 1.267 Z: 10 9.831 2.144 0.463 0.678 0.778 0.556 CA 1.141 10 residues pruned to eliminate duplicates Z: 6 3.504 1.271 0.448 0.589 0.800 0.800 CB 0.977 Z: 20 26.563 2.340 0.467 0.894 0.895 0.368 CB 1.424 20 residues pruned to eliminate duplicates Z: 8 5.077 1.537 0.198 0.842 0.857 0.429 CA 0.905 Z: 6 3.458 1.649 0.874 0.420 0.800 0.600 N 0.680 Z: 6 3.164 1.584 0.099 0.448 0.800 0.600 CB 1.071 Z: 9 7.238 2.054 0.196 0.251 1.000 0.500 CA 1.388 9 residues pruned to eliminate duplicates Z: 55 21.633 2.189 0.236 0.605 0.833 0.500 CA 1.181 55 residues pruned to eliminate duplicates Z: 27 20.531 2.124 0.206 0.891 0.962 0.769 CA 1.175 27 residues pruned to eliminate duplicates Z: 16 12.308 2.432 0.147 0.446 0.867 0.600 CA 1.391 16 residues pruned to eliminate duplicates Z: 13 10.191 2.400 0.234 0.394 0.750 0.750 CA 1.481 13 residues pruned to eliminate duplicates Z: 10 4.619 2.059 0.123 0.162 0.778 0.222 CA 1.293 9 residues pruned to eliminate duplicates Z: 9 12.637 2.157 0.200 0.780 1.000 1.000 CA 1.349 9 residues pruned to eliminate duplicates Z: 8 4.067 1.693 0.087 0.448 0.857 0.429 CB 1.027 Z: 7 2.542 1.679 -0.180 0.368 0.667 0.500 CB 1.302 Z: 18 19.026 2.213 0.260 0.532 0.941 0.706 N 1.704 18 residues pruned to eliminate duplicates Z: 6 4.521 1.533 0.734 0.644 0.800 0.400 CA 0.831 Z: 26 24.086 2.331 0.162 0.615 0.960 0.680 CA 1.660 26 residues pruned to eliminate duplicates Z: 43 31.125 2.332 0.503 0.591 0.905 0.476 CA 1.388 43 residues pruned to eliminate duplicates Z: 21 20.576 2.366 0.192 0.525 0.900 0.700 CA 1.770 21 residues pruned to eliminate duplicates Z: 11 21.187 2.283 0.821 0.817 0.900 0.400 CA 1.359 11 residues pruned to eliminate duplicates Z: 17 9.560 2.092 0.065 0.440 0.812 0.438 N 1.405 17 residues pruned to eliminate duplicates Z: 39 28.194 2.241 0.344 0.568 0.895 0.553 CA 1.588 39 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 14.960 2.142 0.478 0.646 0.800 0.533 CB 1.331 16 residues pruned to eliminate duplicates Z: 23 27.184 2.399 0.520 0.884 0.864 0.500 CA 1.329 23 residues pruned to eliminate duplicates Z: 27 33.301 2.234 0.656 0.848 0.923 0.615 CA 1.418 27 residues pruned to eliminate duplicates Z: 25 36.383 2.325 0.632 0.921 0.958 0.583 CA 1.436 25 residues pruned to eliminate duplicates Z: 25 26.396 2.305 0.495 0.871 0.917 0.500 CA 1.244 25 residues pruned to eliminate duplicates Z: 52 31.296 2.192 0.475 0.575 0.882 0.510 CA 1.428 52 residues pruned to eliminate duplicates Z: 28 25.065 2.255 0.606 0.756 0.815 0.407 CA 1.301 28 residues pruned to eliminate duplicates Z: 23 35.997 2.360 0.752 0.923 0.955 0.545 CA 1.367 39 residues pruned to eliminate duplicates Z: 26 28.211 2.199 0.538 0.919 0.960 0.560 CA 1.225 26 residues pruned to eliminate duplicates Z: 24 35.425 2.358 0.743 0.924 0.913 0.565 CA 1.383 23 residues pruned to eliminate duplicates Z: 21 22.607 2.095 0.439 0.859 0.900 0.350 CA 1.371 21 residues pruned to eliminate duplicates Z: 25 32.190 2.327 0.731 0.876 0.875 0.500 CA 1.356 25 residues pruned to eliminate duplicates Z: 23 27.350 2.320 0.578 0.914 0.818 0.182 CA 1.376 23 residues pruned to eliminate duplicates Z: 30 28.242 2.126 0.591 0.803 0.862 0.345 CA 1.381 30 residues pruned to eliminate duplicates Z: 64 40.319 2.294 0.477 0.683 0.857 0.413 CA 1.478 64 residues pruned to eliminate duplicates Z: 16 23.646 2.225 0.713 0.855 0.867 0.267 CA 1.364 16 residues pruned to eliminate duplicates Z: 23 36.144 2.319 0.596 0.895 0.955 0.409 CA 1.563 23 residues pruned to eliminate duplicates Z: 32 22.074 2.034 0.569 0.727 0.774 0.194 CA 1.307 32 residues pruned to eliminate duplicates Z: 49 28.504 2.295 0.401 0.613 0.792 0.396 CA 1.452 49 residues pruned to eliminate duplicates Z: 27 31.854 2.200 0.651 0.842 0.885 0.308 CA 1.449 27 residues pruned to eliminate duplicates Z: 26 31.646 2.225 0.728 0.841 0.880 0.320 CA 1.395 26 residues pruned to eliminate duplicates Z: 25 36.189 2.299 0.764 0.908 0.917 0.542 CA 1.412 25 residues pruned to eliminate duplicates Z: 64 52.559 2.380 0.659 0.738 0.905 0.476 CA 1.498 64 residues pruned to eliminate duplicates Z: 11 7.700 1.987 0.068 0.590 0.800 0.600 CA 1.315 11 residues pruned to eliminate duplicates Z: 37 23.542 2.311 0.202 0.607 0.917 0.583 CA 1.392 37 residues pruned to eliminate duplicates Z: 31 23.693 2.393 0.206 0.477 0.900 0.433 CB 1.704 31 residues pruned to eliminate duplicates Z: 41 32.239 2.351 0.298 0.635 0.950 0.575 CA 1.550 41 residues pruned to eliminate duplicates Z: 24 16.587 2.341 0.035 0.488 0.913 0.435 CA 1.583 24 residues pruned to eliminate duplicates Z: 35 23.862 2.371 0.206 0.604 0.882 0.647 CA 1.468 35 residues pruned to eliminate duplicates Z: 24 16.426 2.349 0.116 0.416 0.913 0.522 CA 1.562 24 residues pruned to eliminate duplicates Z: 43 28.105 2.347 0.303 0.616 0.881 0.571 CA 1.443 43 residues pruned to eliminate duplicates Z: 32 22.495 2.326 0.416 0.544 0.806 0.387 CA 1.456 32 residues pruned to eliminate duplicates Z: 62 37.035 2.308 0.450 0.708 0.820 0.492 CA 1.431 62 residues pruned to eliminate duplicates Z: 42 29.212 2.381 0.244 0.641 0.927 0.585 CA 1.457 42 residues pruned to eliminate duplicates Z: 34 25.875 2.441 0.230 0.579 0.909 0.545 CA 1.529 34 residues pruned to eliminate duplicates Z: 41 29.691 2.401 0.235 0.630 0.900 0.550 CA 1.556 41 residues pruned to eliminate duplicates Z: 37 26.916 2.373 0.338 0.595 0.861 0.528 CA 1.498 37 residues pruned to eliminate duplicates Z: 30 16.214 2.304 0.017 0.520 0.862 0.414 CA 1.461 30 residues pruned to eliminate duplicates Z: 36 27.871 2.401 0.192 0.617 1.000 0.600 CA 1.473 36 residues pruned to eliminate duplicates Z: 35 23.100 2.413 0.155 0.548 0.912 0.500 CA 1.487 35 residues pruned to eliminate duplicates Z: 70 39.292 2.247 0.441 0.698 0.899 0.406 CA 1.356 70 residues pruned to eliminate duplicates Z: 39 26.056 2.360 0.111 0.636 0.947 0.579 CA 1.498 39 residues pruned to eliminate duplicates Z: 28 23.042 2.392 0.253 0.645 0.889 0.407 CA 1.454 28 residues pruned to eliminate duplicates Z: 34 25.257 2.428 0.260 0.596 0.909 0.667 CA 1.442 34 residues pruned to eliminate duplicates Z: 20 15.612 2.114 0.442 0.518 0.789 0.421 CB 1.462 20 residues pruned to eliminate duplicates Z: 37 24.473 2.380 0.159 0.620 0.917 0.611 CA 1.440 37 residues pruned to eliminate duplicates Z: 29 23.019 2.379 0.224 0.512 0.929 0.464 CA 1.590 29 residues pruned to eliminate duplicates Z: 36 25.599 2.397 0.232 0.576 0.914 0.571 CA 1.490 36 residues pruned to eliminate duplicates Z: 17 26.723 2.442 0.442 0.841 1.000 0.562 CB 1.415 17 residues pruned to eliminate duplicates Z: 24 22.718 2.316 0.357 0.640 0.913 0.522 CA 1.447 24 residues pruned to eliminate duplicates Z: 36 27.984 2.408 0.310 0.613 0.886 0.629 CA 1.521 36 residues pruned to eliminate duplicates Z: 23 29.925 2.311 0.562 0.838 0.909 0.682 CA 1.453 23 residues pruned to eliminate duplicates Z: 42 30.794 2.341 0.351 0.635 0.902 0.610 CA 1.484 42 residues pruned to eliminate duplicates Z: 37 28.800 2.349 0.362 0.603 0.944 0.639 CA 1.440 37 residues pruned to eliminate duplicates Z: 44 27.138 2.321 0.308 0.628 0.814 0.465 CA 1.484 43 residues pruned to eliminate duplicates Z: 22 35.537 2.296 0.696 0.891 0.952 0.476 CB 1.503 22 residues pruned to eliminate duplicates Z: 64 42.975 2.338 0.552 0.702 0.857 0.365 CA 1.448 65 residues pruned to eliminate duplicates Z: 21 23.055 2.132 0.961 0.875 0.750 0.300 CB 1.195 21 residues pruned to eliminate duplicates Z: 43 31.737 2.302 0.399 0.614 0.952 0.405 CA 1.433 43 residues pruned to eliminate duplicates Z: 25 32.249 2.224 0.783 0.757 0.875 0.375 CB 1.509 25 residues pruned to eliminate duplicates Z: 42 31.907 2.322 0.491 0.632 0.902 0.463 CA 1.409 42 residues pruned to eliminate duplicates Z: 60 36.262 2.346 0.429 0.675 0.831 0.492 CA 1.443 59 residues pruned to eliminate duplicates Z: 24 25.417 2.284 0.637 0.807 0.696 0.391 CA 1.559 24 residues pruned to eliminate duplicates Z: 6 3.941 1.805 0.422 0.271 1.000 0.800 N 0.890 6 residues pruned to eliminate duplicates Z: 35 28.216 2.376 0.351 0.469 0.853 0.559 CA 1.823 36 residues pruned to eliminate duplicates Z: 6 5.277 2.019 0.434 0.396 0.800 0.800 CA 1.137 6 residues pruned to eliminate duplicates Z: 37 26.449 2.373 0.334 0.423 0.861 0.472 CA 1.751 37 residues pruned to eliminate duplicates Z: 37 26.317 2.359 0.394 0.420 0.806 0.472 CA 1.800 37 residues pruned to eliminate duplicates Z: 36 25.681 2.316 0.370 0.474 0.800 0.486 CA 1.756 35 residues pruned to eliminate duplicates Z: 7 7.002 1.879 0.764 0.393 0.833 0.833 CB 1.159 7 residues pruned to eliminate duplicates Z: 34 23.619 2.201 0.342 0.462 0.818 0.485 CB 1.769 34 residues pruned to eliminate duplicates Z: 21 19.887 2.266 0.390 0.391 0.900 0.350 N 1.759 21 residues pruned to eliminate duplicates Z: 20 17.411 2.294 0.284 0.420 0.842 0.474 CA 1.752 20 residues pruned to eliminate duplicates Z: 36 21.751 2.264 0.293 0.391 0.829 0.543 CA 1.701 36 residues pruned to eliminate duplicates Z: 37 25.279 2.344 0.280 0.452 0.861 0.500 CA 1.714 37 residues pruned to eliminate duplicates Z: 36 24.256 2.325 0.297 0.407 0.857 0.571 CA 1.748 36 residues pruned to eliminate duplicates Z: 35 25.402 2.335 0.283 0.443 0.853 0.471 CB 1.808 35 residues pruned to eliminate duplicates Z: 20 14.500 2.260 0.364 0.339 0.737 0.421 CA 1.745 20 residues pruned to eliminate duplicates Z: 37 24.205 2.305 0.281 0.410 0.833 0.389 CA 1.801 37 residues pruned to eliminate duplicates Z: 37 22.040 2.291 0.306 0.362 0.806 0.389 CA 1.768 37 residues pruned to eliminate duplicates 102 residues left after pruning, divided into chains as follows: A: 65 B: 37 CC for partial structure against native data = 10.52 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.704, Connect. = 0.732 for dens.mod. cycle 1 = 0.300, Contrast = 0.742, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.830, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.835, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.834, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.830, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.825, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.820, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.815, Connect. = 0.775 for dens.mod. cycle 9 = 0.300, Contrast = 0.811, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1502 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 168 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 36 22.685 2.353 0.222 0.421 0.800 0.457 CA 1.811 B: 25 24.478 2.181 0.256 0.895 1.000 0.708 CA 1.307 C: 17 19.932 2.271 0.429 0.865 0.875 0.625 CB 1.285 D: 20 12.695 2.192 0.120 0.343 0.895 0.421 CA 1.572 20 residues pruned to eliminate duplicates E: 24 22.433 2.236 0.319 0.919 0.957 0.696 CA 1.169 24 residues pruned to eliminate duplicates F: 14 20.804 2.330 0.544 0.872 0.846 0.538 CB 1.381 14 residues pruned to eliminate duplicates G: 15 20.790 2.190 0.397 0.937 1.000 0.929 CA 1.264 15 residues pruned to eliminate duplicates H: 29 25.781 2.382 0.223 0.616 0.929 0.643 CA 1.615 14 residues pruned to eliminate duplicates I: 16 22.239 2.349 0.239 0.866 0.933 0.867 CA 1.548 17 residues pruned to eliminate duplicates J: 23 15.735 2.447 0.006 0.494 0.864 0.500 CA 1.587 23 residues pruned to eliminate duplicates K: 16 19.341 2.237 0.568 0.831 0.800 0.467 CB 1.337 15 residues pruned to eliminate duplicates L: 35 24.111 2.338 0.300 0.437 0.824 0.471 CA 1.762 35 residues pruned to eliminate duplicates M: 26 24.182 2.388 0.379 0.491 0.800 0.560 N 1.852 25 residues pruned to eliminate duplicates N: 31 24.084 2.303 0.323 0.649 0.900 0.567 CA 1.395 31 residues pruned to eliminate duplicates O: 37 24.219 2.338 0.281 0.413 0.833 0.500 CA 1.771 37 residues pruned to eliminate duplicates P: 15 16.123 2.321 -0.015 0.879 0.929 0.643 CB 1.472 15 residues pruned to eliminate duplicates Q: 11 11.850 2.548 0.008 0.600 0.900 0.700 CA 1.473 11 residues pruned to eliminate duplicates R: 24 19.786 2.146 0.382 0.888 0.913 0.739 CA 1.097 24 residues pruned to eliminate duplicates S: 15 25.674 2.341 0.552 0.876 1.000 0.857 CA 1.372 15 residues pruned to eliminate duplicates T: 9 9.681 2.176 0.726 0.439 0.625 0.375 CB 1.553 9 residues pruned to eliminate duplicates U: 18 24.114 2.255 0.292 0.880 1.000 0.647 CA 1.455 16 residues pruned to eliminate duplicates V: 18 14.259 2.064 0.406 0.437 0.824 0.588 N 1.545 18 residues pruned to eliminate duplicates W: 8 6.407 2.042 -0.165 0.843 0.857 0.714 CA 1.233 8 residues pruned to eliminate duplicates X: 11 8.969 2.246 0.196 0.329 0.800 0.600 N 1.593 11 residues pruned to eliminate duplicates Y: 13 16.154 2.277 0.070 0.870 1.000 0.917 CB 1.397 13 residues pruned to eliminate duplicates Z: 7 9.467 1.892 0.234 0.821 0.833 0.500 C 1.504 7 residues pruned to eliminate duplicates Z: 8 9.152 1.954 0.232 0.848 1.000 0.571 CA 1.066 8 residues pruned to eliminate duplicates Z: 9 8.952 2.053 0.161 0.433 0.875 0.500 CA 1.627 5 residues pruned to eliminate duplicates Z: 21 16.953 2.300 0.071 0.538 0.900 0.600 CA 1.648 21 residues pruned to eliminate duplicates Z: 6 4.675 1.955 -0.050 0.585 0.800 0.600 C 1.298 Z: 21 28.067 2.305 0.577 0.869 0.900 0.350 CB 1.401 17 residues pruned to eliminate duplicates Z: 16 18.616 2.277 0.221 0.894 1.000 0.800 CA 1.241 16 residues pruned to eliminate duplicates Z: 25 26.260 2.245 0.688 0.930 0.917 0.583 CA 1.080 25 residues pruned to eliminate duplicates Z: 23 24.140 2.230 0.439 0.876 1.000 0.727 CA 1.165 23 residues pruned to eliminate duplicates Z: 26 22.072 2.297 0.295 0.533 0.800 0.360 CB 1.797 26 residues pruned to eliminate duplicates Z: 15 9.561 2.211 0.138 0.457 0.857 0.500 CA 1.239 15 residues pruned to eliminate duplicates Z: 38 25.098 2.318 0.228 0.584 0.865 0.595 CA 1.546 39 residues pruned to eliminate duplicates Z: 36 25.397 2.372 0.171 0.631 0.943 0.543 CA 1.449 36 residues pruned to eliminate duplicates Z: 15 19.266 2.169 0.521 0.808 0.929 0.500 CB 1.285 15 residues pruned to eliminate duplicates Z: 38 23.945 2.327 0.258 0.429 0.838 0.459 CA 1.728 38 residues pruned to eliminate duplicates Z: 15 15.111 2.093 0.754 0.894 0.929 0.714 CA 0.850 15 residues pruned to eliminate duplicates Z: 28 19.844 2.341 0.204 0.418 0.778 0.481 CA 1.898 28 residues pruned to eliminate duplicates Z: 16 12.892 2.210 0.156 0.359 0.867 0.533 CA 1.751 16 residues pruned to eliminate duplicates Z: 21 10.655 2.071 0.197 0.289 0.800 0.450 CA 1.524 21 residues pruned to eliminate duplicates Z: 19 14.844 2.247 0.276 0.410 0.833 0.389 CA 1.610 19 residues pruned to eliminate duplicates Z: 6 4.838 1.572 0.210 0.556 0.800 0.600 CA 1.346 Z: 37 24.114 2.258 0.319 0.419 0.861 0.528 N 1.706 37 residues pruned to eliminate duplicates Z: 23 30.553 2.160 0.664 0.890 0.864 0.409 CB 1.509 23 residues pruned to eliminate duplicates Z: 13 18.979 2.279 0.304 0.724 0.917 0.667 CA 1.644 18 residues pruned to eliminate duplicates Z: 22 11.499 2.175 0.186 0.404 0.857 0.429 CA 1.256 22 residues pruned to eliminate duplicates Z: 24 30.648 2.230 0.622 0.920 1.000 0.609 CA 1.245 24 residues pruned to eliminate duplicates Z: 36 27.213 2.307 0.280 0.568 0.914 0.600 CA 1.596 36 residues pruned to eliminate duplicates Z: 7 5.607 1.704 0.814 0.558 0.667 0.333 N 1.051 7 residues pruned to eliminate duplicates Z: 6 4.189 1.935 -0.165 0.383 1.000 0.200 N 1.313 Z: 10 13.232 2.214 0.294 0.754 0.778 0.444 N 1.579 10 residues pruned to eliminate duplicates Z: 13 18.270 2.027 0.842 0.845 0.833 0.167 CA 1.260 13 residues pruned to eliminate duplicates Z: 26 21.781 2.090 0.446 0.871 0.880 0.440 CA 1.195 26 residues pruned to eliminate duplicates Z: 8 6.674 1.996 0.086 0.882 1.000 0.857 CA 0.842 8 residues pruned to eliminate duplicates Z: 9 8.010 2.167 -0.003 0.463 1.000 0.625 CB 1.361 6 residues pruned to eliminate duplicates Z: 18 16.491 2.202 0.193 0.846 0.882 0.765 CA 1.283 18 residues pruned to eliminate duplicates Z: 8 13.196 2.009 0.336 0.898 1.000 0.857 CA 1.330 8 residues pruned to eliminate duplicates Z: 26 21.478 2.318 0.417 0.703 0.760 0.400 CA 1.431 28 residues pruned to eliminate duplicates Z: 8 7.473 2.011 -0.064 0.874 0.857 0.714 CA 1.274 8 residues pruned to eliminate duplicates Z: 12 5.105 1.844 0.262 0.461 0.636 0.364 CB 1.082 12 residues pruned to eliminate duplicates Z: 25 25.486 2.190 0.429 0.917 0.958 0.625 CA 1.224 25 residues pruned to eliminate duplicates Z: 7 11.779 2.115 0.449 0.860 1.000 0.333 CA 1.154 7 residues pruned to eliminate duplicates 6 1.903 2.017 -0.406 0.823 1.000 1.000 CA 0.537 ? Z: 14 13.279 2.367 0.267 0.437 0.769 0.692 CA 1.704 14 residues pruned to eliminate duplicates Z: 19 19.646 2.206 0.201 0.788 0.944 0.722 CB 1.437 19 residues pruned to eliminate duplicates Z: 21 22.951 2.242 0.329 0.776 0.900 0.600 CB 1.500 21 residues pruned to eliminate duplicates Z: 18 17.384 2.025 0.733 0.755 0.824 0.471 CB 1.163 18 residues pruned to eliminate duplicates Z: 17 18.999 2.282 0.202 0.882 0.938 0.688 CB 1.337 17 residues pruned to eliminate duplicates Z: 47 30.856 2.269 0.411 0.610 0.891 0.587 CA 1.436 47 residues pruned to eliminate duplicates Z: 22 13.942 2.272 0.082 0.469 0.905 0.524 CA 1.412 22 residues pruned to eliminate duplicates Z: 10 6.287 1.667 0.211 0.599 0.778 0.778 CA 1.214 10 residues pruned to eliminate duplicates Z: 19 20.589 2.049 0.266 0.861 1.000 0.778 CA 1.375 19 residues pruned to eliminate duplicates Z: 27 16.479 2.232 0.064 0.524 0.923 0.654 CA 1.441 27 residues pruned to eliminate duplicates Z: 21 17.497 2.240 0.188 0.662 0.800 0.600 CA 1.581 21 residues pruned to eliminate duplicates Z: 16 13.068 2.213 0.209 0.381 0.867 0.333 N 1.654 17 residues pruned to eliminate duplicates Z: 17 18.142 2.293 0.415 0.448 0.875 0.438 N 1.684 17 residues pruned to eliminate duplicates 6 1.407 1.594 0.187 0.299 0.600 0.600 O 0.693 ? Z: 6 6.353 1.883 0.313 0.693 1.000 0.400 CA 0.963 6 residues pruned to eliminate duplicates Z: 6 3.582 1.448 0.215 0.754 0.800 0.800 CB 0.907 Z: 20 9.344 2.261 0.008 0.469 0.842 0.579 CA 1.152 26 residues pruned to eliminate duplicates Z: 8 10.388 2.296 -0.052 0.811 1.000 1.000 CA 1.375 8 residues pruned to eliminate duplicates Z: 33 27.532 2.312 0.330 0.541 1.000 0.531 CA 1.520 33 residues pruned to eliminate duplicates Z: 16 13.521 1.993 0.433 0.848 0.867 0.467 CA 1.046 16 residues pruned to eliminate duplicates Z: 25 29.077 2.162 0.648 0.899 0.958 0.583 CA 1.243 25 residues pruned to eliminate duplicates Z: 8 10.393 2.083 0.657 0.487 0.714 0.714 CA 1.614 8 residues pruned to eliminate duplicates Z: 37 29.977 2.259 0.347 0.629 0.917 0.639 CA 1.587 37 residues pruned to eliminate duplicates 7 1.597 1.646 -0.117 0.316 0.667 0.333 CA 0.825 ? Z: 16 12.737 2.434 0.096 0.470 0.933 0.600 CA 1.362 16 residues pruned to eliminate duplicates Z: 24 28.091 2.238 0.636 0.881 0.870 0.565 CA 1.332 25 residues pruned to eliminate duplicates Z: 27 20.212 2.163 0.623 0.812 0.692 0.308 CA 1.243 27 residues pruned to eliminate duplicates Z: 14 27.067 2.193 1.017 0.775 0.923 0.385 CA 1.442 14 residues pruned to eliminate duplicates Z: 7 4.675 1.663 0.129 0.532 0.833 0.667 CB 1.182 Using tripeptides from previous cycle as seeds Z: 23 30.542 2.329 0.655 0.913 0.909 0.455 CA 1.316 23 residues pruned to eliminate duplicates Z: 9 5.569 2.076 0.352 0.413 0.875 0.125 CA 0.878 9 residues pruned to eliminate duplicates Z: 52 39.280 2.300 0.479 0.679 0.941 0.510 CA 1.457 52 residues pruned to eliminate duplicates Z: 24 30.878 2.241 0.608 0.925 0.957 0.391 CA 1.311 24 residues pruned to eliminate duplicates Z: 17 22.711 2.273 0.843 0.917 0.812 0.312 CA 1.178 17 residues pruned to eliminate duplicates Z: 24 34.274 2.271 0.951 0.908 0.957 0.304 CA 1.197 23 residues pruned to eliminate duplicates Z: 21 30.850 2.186 0.808 0.915 1.000 0.450 CA 1.233 21 residues pruned to eliminate duplicates Z: 59 43.177 2.388 0.409 0.725 0.914 0.569 CA 1.506 60 residues pruned to eliminate duplicates Z: 25 30.606 2.192 0.815 0.920 0.833 0.250 CA 1.327 25 residues pruned to eliminate duplicates Z: 26 30.269 2.201 0.767 0.847 0.880 0.320 CA 1.313 25 residues pruned to eliminate duplicates Z: 17 15.976 2.132 0.648 0.896 0.812 0.375 CA 1.003 17 residues pruned to eliminate duplicates Z: 24 34.642 2.292 0.713 0.912 0.957 0.174 CA 1.362 24 residues pruned to eliminate duplicates Z: 18 20.232 2.081 0.466 0.909 1.000 0.235 CA 1.142 18 residues pruned to eliminate duplicates Z: 36 26.226 2.275 0.424 0.578 0.943 0.457 CA 1.346 36 residues pruned to eliminate duplicates Z: 67 40.041 2.328 0.477 0.703 0.848 0.439 CA 1.404 67 residues pruned to eliminate duplicates Z: 21 25.736 2.222 0.903 0.818 0.850 0.400 CA 1.215 21 residues pruned to eliminate duplicates Z: 41 30.381 2.368 0.520 0.690 0.825 0.425 CA 1.359 41 residues pruned to eliminate duplicates Z: 52 31.568 2.344 0.395 0.650 0.843 0.451 CA 1.394 52 residues pruned to eliminate duplicates Z: 52 28.947 2.330 0.298 0.672 0.804 0.431 CA 1.423 52 residues pruned to eliminate duplicates Z: 67 43.067 2.339 0.484 0.701 0.894 0.424 CA 1.423 67 residues pruned to eliminate duplicates Z: 10 11.166 2.110 0.616 0.701 0.778 0.222 CA 1.168 10 residues pruned to eliminate duplicates Z: 48 34.802 2.394 0.306 0.677 0.915 0.511 CA 1.508 48 residues pruned to eliminate duplicates Z: 60 44.385 2.373 0.585 0.712 0.915 0.559 CA 1.385 60 residues pruned to eliminate duplicates Z: 6 3.927 1.837 0.028 0.381 1.000 0.200 CA 1.056 6 residues pruned to eliminate duplicates Z: 30 16.170 2.361 0.126 0.435 0.828 0.448 CA 1.459 30 residues pruned to eliminate duplicates Z: 35 33.304 2.424 0.311 0.630 0.971 0.559 CA 1.639 35 residues pruned to eliminate duplicates Z: 36 23.352 2.394 0.062 0.603 0.914 0.457 CA 1.540 36 residues pruned to eliminate duplicates Z: 30 19.308 2.292 0.273 0.508 0.793 0.414 CA 1.538 30 residues pruned to eliminate duplicates Z: 35 27.308 2.459 0.239 0.645 0.912 0.618 CA 1.472 35 residues pruned to eliminate duplicates Z: 28 26.830 2.453 0.203 0.539 0.963 0.519 CA 1.749 28 residues pruned to eliminate duplicates Z: 21 14.594 2.319 0.028 0.435 0.950 0.450 CA 1.542 21 residues pruned to eliminate duplicates Z: 26 16.463 2.263 0.268 0.390 0.880 0.600 CA 1.465 26 residues pruned to eliminate duplicates Z: 21 14.918 2.471 0.148 0.433 0.850 0.550 CA 1.483 21 residues pruned to eliminate duplicates Z: 32 22.435 2.390 0.182 0.563 0.935 0.645 CA 1.435 32 residues pruned to eliminate duplicates Z: 28 27.385 2.388 0.257 0.562 0.963 0.593 CA 1.718 28 residues pruned to eliminate duplicates Z: 28 17.076 2.383 0.172 0.467 0.852 0.444 CA 1.428 28 residues pruned to eliminate duplicates Z: 36 25.394 2.402 0.332 0.553 0.857 0.657 CA 1.486 36 residues pruned to eliminate duplicates Z: 42 24.596 2.341 0.214 0.612 0.854 0.610 CA 1.423 42 residues pruned to eliminate duplicates Z: 23 11.693 2.330 0.183 0.426 0.818 0.591 CA 1.194 23 residues pruned to eliminate duplicates Z: 43 27.048 2.370 0.382 0.605 0.833 0.548 CA 1.383 43 residues pruned to eliminate duplicates Z: 37 24.355 2.372 0.174 0.579 0.861 0.583 CA 1.568 37 residues pruned to eliminate duplicates Z: 30 22.747 2.361 0.334 0.610 0.931 0.448 CA 1.297 30 residues pruned to eliminate duplicates Z: 37 24.506 2.388 0.207 0.586 0.889 0.472 CA 1.468 37 residues pruned to eliminate duplicates Z: 36 21.115 2.296 0.342 0.579 0.800 0.629 CA 1.342 36 residues pruned to eliminate duplicates Z: 35 26.137 2.346 0.230 0.627 0.912 0.588 CA 1.512 35 residues pruned to eliminate duplicates Z: 40 29.619 2.404 0.345 0.613 0.923 0.590 CA 1.427 40 residues pruned to eliminate duplicates Z: 43 27.116 2.353 0.277 0.616 0.881 0.619 CA 1.416 43 residues pruned to eliminate duplicates Z: 27 23.964 2.307 0.492 0.694 0.962 0.654 CA 1.189 27 residues pruned to eliminate duplicates Z: 58 40.283 2.342 0.563 0.710 0.895 0.368 CA 1.346 58 residues pruned to eliminate duplicates Z: 38 27.171 2.377 0.290 0.632 0.919 0.649 CA 1.400 38 residues pruned to eliminate duplicates Z: 20 22.208 2.392 0.358 0.692 0.842 0.474 CB 1.562 20 residues pruned to eliminate duplicates Z: 37 26.024 2.361 0.316 0.606 0.833 0.611 CA 1.514 37 residues pruned to eliminate duplicates Z: 39 29.020 2.299 0.281 0.672 0.921 0.579 CA 1.480 39 residues pruned to eliminate duplicates Z: 23 30.311 2.279 0.640 0.773 0.909 0.409 CA 1.495 23 residues pruned to eliminate duplicates Z: 42 34.183 2.404 0.463 0.647 0.878 0.463 CA 1.508 40 residues pruned to eliminate duplicates Z: 11 13.807 2.160 0.707 0.792 0.800 0.500 CA 1.146 11 residues pruned to eliminate duplicates Z: 17 26.314 2.271 1.014 0.755 0.812 0.375 CA 1.411 17 residues pruned to eliminate duplicates Z: 12 23.323 2.184 1.096 0.809 1.000 0.545 CA 1.173 12 residues pruned to eliminate duplicates Z: 16 17.708 2.147 0.894 0.688 0.800 0.333 CA 1.182 16 residues pruned to eliminate duplicates Z: 16 15.992 2.181 0.891 0.701 0.733 0.200 CA 1.136 16 residues pruned to eliminate duplicates Z: 14 22.434 2.199 0.958 0.682 0.923 0.538 CA 1.325 13 residues pruned to eliminate duplicates Z: 6 10.367 2.142 1.030 0.438 1.000 0.400 CA 1.137 7 residues pruned to eliminate duplicates Z: 13 22.324 2.245 0.740 0.724 0.917 0.500 CA 1.470 13 residues pruned to eliminate duplicates Z: 6 5.517 1.819 0.370 0.408 1.000 0.800 CA 1.090 5 residues pruned to eliminate duplicates Z: 6 8.471 2.139 0.378 0.471 1.000 0.800 CA 1.324 6 residues pruned to eliminate duplicates Z: 6 8.743 1.706 0.872 0.481 1.000 0.800 CA 1.249 6 residues pruned to eliminate duplicates Z: 35 26.845 2.381 0.431 0.440 0.765 0.471 CA 1.879 35 residues pruned to eliminate duplicates Z: 37 24.579 2.356 0.307 0.410 0.833 0.417 CA 1.754 37 residues pruned to eliminate duplicates Z: 33 30.073 2.419 0.407 0.475 0.844 0.344 CA 1.899 32 residues pruned to eliminate duplicates Z: 7 4.704 1.520 0.382 0.315 1.000 0.500 N 1.121 7 residues pruned to eliminate duplicates Z: 35 26.163 2.396 0.265 0.445 0.853 0.412 CA 1.838 35 residues pruned to eliminate duplicates Z: 28 27.037 2.404 0.479 0.482 0.778 0.519 N 1.916 24 residues pruned to eliminate duplicates Z: 6 5.130 1.575 0.227 0.447 1.000 0.800 C 1.254 6 residues pruned to eliminate duplicates Z: 37 26.608 2.278 0.300 0.424 0.917 0.444 N 1.767 37 residues pruned to eliminate duplicates Z: 6 6.121 1.847 0.349 0.418 1.000 0.400 CB 1.197 6 residues pruned to eliminate duplicates Z: 11 13.754 2.437 0.540 0.416 0.700 0.300 N 1.807 11 residues pruned to eliminate duplicates Z: 27 15.417 2.153 0.277 0.365 0.846 0.385 CB 1.503 27 residues pruned to eliminate duplicates Z: 6 3.579 1.633 0.239 0.296 0.800 0.400 CB 1.241 103 residues left after pruning, divided into chains as follows: A: 66 B: 37 CC for partial structure against native data = 10.74 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.702, Connect. = 0.731 for dens.mod. cycle 1 = 0.300, Contrast = 0.743, Connect. = 0.736 for dens.mod. cycle 2 = 0.300, Contrast = 0.831, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.835, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.832, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.827, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.822, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.817, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.813, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.809, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1501 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 163 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 38 24.911 2.337 0.258 0.414 0.865 0.622 CA 1.763 B: 27 26.676 2.110 0.646 0.904 0.962 0.654 CA 1.116 C: 11 8.757 2.170 0.217 0.905 0.800 0.800 CA 0.933 D: 17 13.646 2.298 0.252 0.472 0.875 0.438 CA 1.395 17 residues pruned to eliminate duplicates E: 23 12.443 2.209 0.093 0.489 0.909 0.636 CA 1.221 F: 23 26.363 2.198 0.648 0.828 0.909 0.455 CB 1.284 16 residues pruned to eliminate duplicates G: 23 13.499 2.175 0.290 0.414 0.864 0.500 CA 1.299 22 residues pruned to eliminate duplicates H: 35 23.504 2.325 0.332 0.432 0.824 0.500 CA 1.697 35 residues pruned to eliminate duplicates I: 15 10.107 2.175 -0.010 0.555 0.857 0.571 CA 1.388 15 residues pruned to eliminate duplicates J: 36 24.473 2.372 0.174 0.450 0.857 0.486 CA 1.823 37 residues pruned to eliminate duplicates K: 31 21.537 2.217 0.209 0.552 0.900 0.700 CA 1.548 31 residues pruned to eliminate duplicates L: 39 21.135 2.223 0.205 0.387 0.868 0.553 N 1.661 39 residues pruned to eliminate duplicates M: 18 18.966 2.328 0.348 0.480 0.824 0.588 N 1.816 18 residues pruned to eliminate duplicates N: 13 10.512 2.251 0.089 0.829 0.917 0.833 CA 1.016 13 residues pruned to eliminate duplicates O: 18 19.663 2.259 0.131 0.861 0.882 0.529 CB 1.555 18 residues pruned to eliminate duplicates P: 6 4.800 1.620 0.031 0.738 0.800 0.800 N 1.298 6 residues pruned to eliminate duplicates Q: 13 12.370 2.188 0.205 0.855 1.000 0.750 CA 1.000 13 residues pruned to eliminate duplicates R: 6 4.934 1.912 -0.289 0.641 1.000 0.600 C 1.421 S: 20 21.491 2.317 0.252 0.886 0.947 0.842 CA 1.293 20 residues pruned to eliminate duplicates T: 16 9.221 2.042 0.053 0.820 0.800 0.667 CA 1.049 16 residues pruned to eliminate duplicates U: 33 18.257 2.201 0.083 0.555 0.875 0.500 CA 1.466 33 residues pruned to eliminate duplicates V: 16 23.782 2.336 0.447 0.882 0.933 0.667 CA 1.408 16 residues pruned to eliminate duplicates W: 8 10.674 2.028 0.307 0.873 1.000 0.714 CA 1.109 8 residues pruned to eliminate duplicates X: 14 20.875 2.280 0.483 0.930 1.000 1.000 CA 1.198 15 residues pruned to eliminate duplicates Y: 6 5.557 2.014 -0.206 0.851 1.000 0.800 CA 1.150 6 residues pruned to eliminate duplicates Z: 25 14.442 2.154 0.207 0.339 0.833 0.333 CB 1.622 25 residues pruned to eliminate duplicates Z: 14 16.707 2.187 0.060 0.904 1.000 0.923 CA 1.423 14 residues pruned to eliminate duplicates Z: 17 23.147 2.190 0.463 0.862 0.938 0.625 CB 1.415 17 residues pruned to eliminate duplicates Z: 6 10.138 2.298 0.350 0.851 1.000 1.000 CB 1.081 6 residues pruned to eliminate duplicates Z: 24 21.659 2.213 0.366 0.923 0.913 0.652 CA 1.149 24 residues pruned to eliminate duplicates Z: 9 7.217 2.024 -0.022 0.894 1.000 0.875 CA 0.925 9 residues pruned to eliminate duplicates Z: 35 22.631 2.224 0.241 0.679 0.941 0.676 CA 1.267 35 residues pruned to eliminate duplicates Z: 6 8.538 2.245 0.127 0.645 0.800 0.600 N 1.648 6 residues pruned to eliminate duplicates Z: 6 4.145 2.055 -0.285 0.796 0.800 0.800 CA 1.217 6 residues pruned to eliminate duplicates Z: 9 5.813 2.213 -0.148 0.364 0.875 0.375 CA 1.442 9 residues pruned to eliminate duplicates Z: 35 21.425 2.398 0.134 0.604 0.824 0.529 CA 1.486 35 residues pruned to eliminate duplicates Z: 8 6.297 1.875 -0.273 0.693 1.000 0.714 C 1.465 Z: 35 24.788 2.238 0.380 0.440 0.882 0.382 CA 1.660 35 residues pruned to eliminate duplicates Z: 17 17.828 2.318 0.311 0.453 0.875 0.500 CA 1.759 17 residues pruned to eliminate duplicates Z: 14 17.145 2.199 0.327 0.864 0.923 0.692 CB 1.294 14 residues pruned to eliminate duplicates Z: 6 3.739 1.685 0.515 0.564 0.800 0.400 N 0.769 Z: 25 30.090 2.214 0.703 0.927 0.958 0.708 CA 1.192 26 residues pruned to eliminate duplicates Z: 34 25.326 2.305 0.232 0.629 0.879 0.606 CA 1.565 34 residues pruned to eliminate duplicates Z: 10 4.898 1.996 0.056 0.218 0.889 0.444 CB 1.214 7 residues pruned to eliminate duplicates Z: 24 22.671 2.404 0.384 0.507 0.739 0.478 N 1.909 24 residues pruned to eliminate duplicates Z: 15 15.292 2.275 0.389 0.855 0.929 0.714 CA 1.028 15 residues pruned to eliminate duplicates Z: 53 31.641 2.300 0.355 0.651 0.885 0.481 CA 1.382 55 residues pruned to eliminate duplicates Z: 7 7.850 2.116 0.309 0.594 0.833 0.667 CB 1.269 7 residues pruned to eliminate duplicates Z: 24 26.149 2.192 0.653 0.910 0.913 0.522 CA 1.169 24 residues pruned to eliminate duplicates Z: 8 4.570 2.034 -0.095 0.365 0.714 0.571 CA 1.520 8 residues pruned to eliminate duplicates Z: 19 33.220 2.197 0.809 0.899 1.000 0.500 CB 1.408 19 residues pruned to eliminate duplicates Z: 36 20.835 2.274 0.276 0.525 0.914 0.571 CA 1.296 36 residues pruned to eliminate duplicates Z: 8 6.929 2.174 -0.077 0.473 1.000 0.571 CB 1.341 11 residues pruned to eliminate duplicates Z: 7 3.338 1.650 -0.226 0.413 1.000 0.667 CB 1.169 7 residues pruned to eliminate duplicates Z: 7 3.386 1.540 0.382 0.452 0.833 0.667 C 0.819 Z: 38 21.979 2.225 0.324 0.378 0.838 0.486 CB 1.667 37 residues pruned to eliminate duplicates Z: 16 15.439 2.141 0.455 0.910 0.867 0.533 CA 1.047 16 residues pruned to eliminate duplicates Z: 24 27.734 2.095 0.854 0.894 0.913 0.522 CA 1.170 24 residues pruned to eliminate duplicates Z: 29 25.695 2.357 0.319 0.548 0.821 0.464 N 1.814 29 residues pruned to eliminate duplicates Z: 15 8.798 2.063 0.074 0.863 1.000 0.786 CA 0.778 15 residues pruned to eliminate duplicates Z: 11 13.275 2.222 0.706 0.754 0.800 0.200 CA 1.104 11 residues pruned to eliminate duplicates Z: 19 12.543 2.121 0.274 0.407 0.833 0.611 CA 1.448 19 residues pruned to eliminate duplicates Z: 14 11.833 2.054 0.192 0.818 0.923 0.769 CA 1.101 14 residues pruned to eliminate duplicates Z: 25 35.949 2.238 0.824 0.940 0.958 0.542 CA 1.303 25 residues pruned to eliminate duplicates Z: 23 13.081 2.175 0.257 0.428 0.818 0.636 CA 1.344 23 residues pruned to eliminate duplicates Z: 22 23.234 2.172 0.811 0.886 0.857 0.476 CA 1.085 22 residues pruned to eliminate duplicates Z: 26 24.134 2.158 0.603 0.914 0.880 0.400 CA 1.122 26 residues pruned to eliminate duplicates Z: 6 8.008 2.375 -0.255 0.815 1.000 1.000 CB 1.539 6 residues pruned to eliminate duplicates Z: 15 20.165 2.276 0.418 0.565 1.000 0.714 CA 1.568 15 residues pruned to eliminate duplicates Z: 24 17.633 2.352 0.079 0.521 0.913 0.652 CA 1.554 24 residues pruned to eliminate duplicates Z: 7 5.171 1.587 0.663 0.790 0.833 0.667 CA 0.744 7 residues pruned to eliminate duplicates Z: 6 4.035 1.804 0.071 0.570 1.000 0.400 CB 0.874 6 residues pruned to eliminate duplicates Z: 11 10.157 1.838 0.433 0.655 0.800 0.500 CB 1.320 11 residues pruned to eliminate duplicates Z: 12 11.572 1.979 0.384 0.885 1.000 0.455 CA 0.920 12 residues pruned to eliminate duplicates Z: 20 20.616 2.017 0.534 0.867 1.000 0.737 CB 1.118 20 residues pruned to eliminate duplicates Z: 7 4.967 2.133 -0.242 0.360 1.000 0.667 CB 1.457 8 residues pruned to eliminate duplicates Z: 7 2.108 1.446 0.203 0.365 0.667 0.667 CB 0.858 Z: 21 11.855 2.272 0.052 0.444 0.850 0.550 CA 1.383 21 residues pruned to eliminate duplicates Z: 39 26.149 2.290 0.264 0.673 0.895 0.526 CA 1.396 39 residues pruned to eliminate duplicates Z: 9 5.850 1.913 -0.235 0.913 1.000 1.000 CA 1.000 9 residues pruned to eliminate duplicates Z: 16 13.932 2.466 0.244 0.424 0.867 0.667 CA 1.465 16 residues pruned to eliminate duplicates Z: 10 8.343 1.949 0.546 0.565 0.667 0.556 CB 1.300 9 residues pruned to eliminate duplicates Z: 24 21.305 2.361 0.216 0.489 0.826 0.652 N 1.894 24 residues pruned to eliminate duplicates Z: 17 15.483 2.180 0.602 0.643 0.688 0.500 CA 1.410 17 residues pruned to eliminate duplicates Z: 32 18.525 2.179 0.229 0.479 0.774 0.645 N 1.639 32 residues pruned to eliminate duplicates Z: 11 3.316 1.941 -0.041 0.183 0.700 0.200 CA 1.178 11 residues pruned to eliminate duplicates Z: 23 24.958 2.134 0.730 0.915 0.818 0.318 CA 1.245 23 residues pruned to eliminate duplicates 7 1.904 1.592 -0.134 0.520 0.667 0.167 N 0.829 ? Z: 11 7.340 2.029 0.221 0.290 0.800 0.500 CA 1.482 11 residues pruned to eliminate duplicates Z: 17 18.412 2.189 0.234 0.875 0.938 0.688 CB 1.322 17 residues pruned to eliminate duplicates Z: 20 21.888 2.282 0.440 0.751 0.895 0.474 CA 1.365 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 57 40.579 2.412 0.443 0.709 0.875 0.518 CA 1.472 58 residues pruned to eliminate duplicates Z: 14 20.375 2.322 0.641 0.878 0.923 0.615 CA 1.166 13 residues pruned to eliminate duplicates Z: 15 22.870 2.318 0.717 0.920 1.000 0.786 CA 1.081 15 residues pruned to eliminate duplicates Z: 24 21.526 2.214 0.386 0.891 0.913 0.609 CA 1.152 24 residues pruned to eliminate duplicates Z: 17 17.311 2.137 0.535 0.682 1.000 0.500 CA 1.117 17 residues pruned to eliminate duplicates Z: 17 25.842 2.236 0.745 0.816 1.000 0.625 CA 1.258 15 residues pruned to eliminate duplicates Z: 23 23.778 2.277 0.556 0.853 0.955 0.500 CA 1.108 23 residues pruned to eliminate duplicates Z: 14 27.065 2.374 0.998 0.773 0.923 0.692 CA 1.347 16 residues pruned to eliminate duplicates Z: 14 16.196 2.303 0.433 0.889 0.923 0.538 CA 1.062 14 residues pruned to eliminate duplicates Z: 16 21.095 2.226 0.796 0.735 0.933 0.467 CB 1.182 16 residues pruned to eliminate duplicates Z: 27 31.561 2.244 0.690 0.855 0.923 0.538 CA 1.305 27 residues pruned to eliminate duplicates Z: 25 28.696 2.267 0.646 0.855 0.875 0.417 CA 1.324 25 residues pruned to eliminate duplicates Z: 36 25.391 2.361 0.341 0.725 0.857 0.457 CA 1.291 36 residues pruned to eliminate duplicates Z: 46 32.193 2.328 0.507 0.651 0.911 0.444 CA 1.304 46 residues pruned to eliminate duplicates Z: 46 29.966 2.343 0.518 0.650 0.844 0.400 CA 1.294 46 residues pruned to eliminate duplicates Z: 41 25.042 2.292 0.518 0.556 0.800 0.475 CA 1.346 41 residues pruned to eliminate duplicates Z: 55 39.784 2.367 0.529 0.690 0.889 0.444 CA 1.414 55 residues pruned to eliminate duplicates Z: 51 28.319 2.309 0.341 0.682 0.820 0.600 CA 1.334 51 residues pruned to eliminate duplicates Z: 53 31.039 2.311 0.400 0.619 0.846 0.423 CA 1.404 53 residues pruned to eliminate duplicates Z: 15 12.120 2.140 0.705 0.734 0.643 0.357 CA 1.119 15 residues pruned to eliminate duplicates Z: 36 21.673 2.351 0.343 0.534 0.714 0.457 CA 1.571 36 residues pruned to eliminate duplicates Z: 16 13.296 2.092 0.746 0.811 0.667 0.400 CA 1.075 16 residues pruned to eliminate duplicates Z: 67 43.664 2.335 0.457 0.717 0.955 0.439 CA 1.360 67 residues pruned to eliminate duplicates Z: 11 9.276 2.140 0.232 0.607 0.700 0.600 CA 1.436 11 residues pruned to eliminate duplicates Z: 43 28.504 2.377 0.283 0.616 0.857 0.476 CA 1.507 43 residues pruned to eliminate duplicates Z: 36 25.470 2.350 0.337 0.561 0.914 0.600 CA 1.413 36 residues pruned to eliminate duplicates Z: 40 29.129 2.351 0.237 0.606 0.923 0.513 CA 1.571 40 residues pruned to eliminate duplicates Z: 36 27.239 2.394 0.263 0.600 0.886 0.543 CA 1.563 36 residues pruned to eliminate duplicates Z: 37 28.177 2.363 0.232 0.575 0.944 0.611 CA 1.589 37 residues pruned to eliminate duplicates Z: 30 22.351 2.339 0.251 0.536 0.862 0.517 CA 1.589 30 residues pruned to eliminate duplicates Z: 37 32.309 2.391 0.404 0.622 0.917 0.528 CA 1.561 37 residues pruned to eliminate duplicates Z: 36 20.477 2.291 0.446 0.554 0.771 0.371 CA 1.286 36 residues pruned to eliminate duplicates Z: 27 15.243 2.253 0.139 0.385 0.885 0.462 CA 1.488 27 residues pruned to eliminate duplicates Z: 32 19.165 2.293 0.203 0.482 0.871 0.516 CA 1.459 32 residues pruned to eliminate duplicates Z: 22 17.853 2.360 0.217 0.461 0.905 0.619 CA 1.560 22 residues pruned to eliminate duplicates Z: 23 16.462 2.367 0.244 0.423 0.864 0.545 CA 1.495 23 residues pruned to eliminate duplicates Z: 25 16.367 2.308 0.217 0.449 0.917 0.500 CA 1.366 25 residues pruned to eliminate duplicates Z: 38 26.500 2.336 0.196 0.590 0.946 0.568 CA 1.512 38 residues pruned to eliminate duplicates Z: 25 14.372 2.351 0.249 0.403 0.792 0.583 CA 1.398 25 residues pruned to eliminate duplicates Z: 29 24.867 2.411 0.334 0.530 0.893 0.571 CA 1.588 29 residues pruned to eliminate duplicates Z: 30 21.605 2.317 0.204 0.506 0.897 0.655 CA 1.594 30 residues pruned to eliminate duplicates Z: 35 22.534 2.356 0.224 0.626 0.912 0.500 CA 1.305 35 residues pruned to eliminate duplicates Z: 36 25.503 2.374 0.220 0.631 0.971 0.543 CA 1.355 36 residues pruned to eliminate duplicates Z: 9 7.987 2.120 0.079 0.525 0.875 0.375 CA 1.377 9 residues pruned to eliminate duplicates Z: 44 26.383 2.369 0.197 0.613 0.907 0.535 CA 1.405 44 residues pruned to eliminate duplicates Z: 64 39.550 2.285 0.579 0.690 0.873 0.444 CA 1.330 64 residues pruned to eliminate duplicates Z: 44 34.253 2.360 0.431 0.654 0.884 0.512 CA 1.517 44 residues pruned to eliminate duplicates Z: 17 20.877 2.318 0.299 0.892 0.812 0.562 CA 1.533 17 residues pruned to eliminate duplicates Z: 39 25.510 2.288 0.263 0.593 0.868 0.553 CA 1.508 39 residues pruned to eliminate duplicates Z: 56 28.683 2.268 0.338 0.615 0.855 0.436 CA 1.338 56 residues pruned to eliminate duplicates Z: 27 22.778 2.188 0.495 0.731 0.846 0.423 CA 1.311 27 residues pruned to eliminate duplicates Z: 16 30.182 2.349 0.609 0.876 1.000 0.600 CB 1.498 16 residues pruned to eliminate duplicates Z: 43 24.336 2.230 0.289 0.670 0.833 0.429 CA 1.340 43 residues pruned to eliminate duplicates Z: 26 25.781 2.277 0.567 0.767 0.800 0.400 CA 1.426 26 residues pruned to eliminate duplicates Z: 50 30.852 2.330 0.431 0.641 0.837 0.408 CA 1.385 50 residues pruned to eliminate duplicates Z: 57 29.023 2.252 0.504 0.651 0.804 0.357 CA 1.238 57 residues pruned to eliminate duplicates Z: 16 15.848 2.166 0.679 0.719 0.867 0.333 CA 1.065 16 residues pruned to eliminate duplicates Z: 23 26.408 2.180 0.818 0.809 0.864 0.364 CB 1.257 23 residues pruned to eliminate duplicates Z: 42 30.317 2.315 0.439 0.638 0.878 0.415 CA 1.421 42 residues pruned to eliminate duplicates Z: 46 32.855 2.285 0.391 0.614 0.889 0.489 CA 1.557 46 residues pruned to eliminate duplicates Z: 44 33.976 2.296 0.522 0.640 0.907 0.442 CA 1.433 44 residues pruned to eliminate duplicates Z: 23 29.382 2.244 0.725 0.864 0.818 0.500 CA 1.450 23 residues pruned to eliminate duplicates Z: 26 30.606 2.204 0.723 0.767 0.880 0.280 CA 1.446 26 residues pruned to eliminate duplicates Z: 45 32.012 2.239 0.534 0.590 0.886 0.409 CA 1.454 45 residues pruned to eliminate duplicates Z: 18 19.277 2.312 0.353 0.478 0.882 0.529 CA 1.732 19 residues pruned to eliminate duplicates Z: 6 3.948 1.761 0.375 0.379 1.000 0.600 N 0.830 6 residues pruned to eliminate duplicates Z: 15 16.961 2.243 0.450 0.552 0.857 0.357 CA 1.547 15 residues pruned to eliminate duplicates Z: 37 21.165 2.337 0.218 0.403 0.778 0.472 CA 1.765 37 residues pruned to eliminate duplicates Z: 34 23.150 2.313 0.407 0.457 0.727 0.455 CB 1.778 34 residues pruned to eliminate duplicates Z: 18 16.920 2.311 0.473 0.426 0.824 0.471 CA 1.581 18 residues pruned to eliminate duplicates Z: 21 21.369 2.315 0.356 0.558 0.800 0.500 CB 1.798 21 residues pruned to eliminate duplicates Z: 33 26.353 2.337 0.363 0.460 0.875 0.344 N 1.741 33 residues pruned to eliminate duplicates Z: 36 25.013 2.379 0.218 0.430 0.829 0.400 CA 1.893 36 residues pruned to eliminate duplicates Z: 12 19.863 2.417 0.382 0.702 0.909 0.636 CA 1.640 12 residues pruned to eliminate duplicates Z: 22 23.836 2.387 0.385 0.476 0.857 0.619 N 1.882 22 residues pruned to eliminate duplicates Z: 29 23.485 2.347 0.264 0.521 0.857 0.571 CA 1.710 29 residues pruned to eliminate duplicates Z: 34 21.053 2.366 0.225 0.441 0.758 0.424 N 1.772 34 residues pruned to eliminate duplicates Z: 21 22.691 2.455 0.218 0.512 0.850 0.600 N 1.972 21 residues pruned to eliminate duplicates Z: 35 24.685 2.344 0.224 0.419 0.912 0.471 N 1.761 37 residues pruned to eliminate duplicates Z: 6 2.563 1.869 0.404 0.260 0.600 0.200 CB 0.957 6 residues pruned to eliminate duplicates Z: 20 15.421 2.315 0.350 0.377 0.737 0.316 CB 1.753 18 residues pruned to eliminate duplicates Z: 6 2.677 1.989 0.267 0.372 0.400 0.200 CB 1.362 6 residues pruned to eliminate duplicates Z: 21 16.381 2.234 0.318 0.372 0.850 0.350 CA 1.677 21 residues pruned to eliminate duplicates Z: 6 4.282 1.811 -0.085 0.392 1.000 0.400 CA 1.296 6 residues pruned to eliminate duplicates Z: 10 7.952 2.200 0.119 0.341 0.889 0.333 CA 1.441 11 residues pruned to eliminate duplicates Z: 6 2.376 1.495 0.275 0.112 1.000 0.200 CA 0.911 102 residues left after pruning, divided into chains as follows: A: 66 B: 36 CC for partial structure against native data = 10.78 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.707, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.742, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.831, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.835, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.832, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.827, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.822, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.816, Connect. = 0.775 for dens.mod. cycle 8 = 0.300, Contrast = 0.811, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.807, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1526 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 166 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 34 20.770 2.346 0.159 0.417 0.848 0.424 N 1.709 B: 22 26.808 2.282 0.372 0.886 0.952 0.524 CA 1.415 C: 36 21.424 2.228 0.312 0.405 0.800 0.400 CA 1.712 33 residues pruned to eliminate duplicates D: 11 15.622 2.377 0.342 0.885 0.800 0.500 CA 1.398 11 residues pruned to eliminate duplicates E: 32 22.347 2.331 0.224 0.431 0.871 0.548 N 1.735 32 residues pruned to eliminate duplicates F: 25 23.770 2.229 0.575 0.890 0.875 0.583 CA 1.137 G: 22 23.354 2.404 0.330 0.472 0.857 0.571 CA 1.914 22 residues pruned to eliminate duplicates H: 20 27.371 2.265 0.494 0.907 0.947 0.632 CA 1.391 20 residues pruned to eliminate duplicates I: 6 5.079 2.167 0.053 0.298 0.800 0.400 CB 1.559 J: 58 35.322 2.312 0.416 0.708 0.877 0.596 CA 1.349 47 residues pruned to eliminate duplicates K: 23 15.953 2.406 0.006 0.500 0.909 0.636 CA 1.545 23 residues pruned to eliminate duplicates L: 40 25.438 2.219 0.244 0.402 0.923 0.564 N 1.772 37 residues pruned to eliminate duplicates M: 13 18.768 2.296 0.229 0.827 1.000 0.667 CB 1.446 13 residues pruned to eliminate duplicates N: 13 13.846 2.213 0.480 0.907 1.000 0.917 CA 0.867 13 residues pruned to eliminate duplicates O: 20 12.607 2.382 0.162 0.427 0.947 0.421 CA 1.191 20 residues pruned to eliminate duplicates P: 35 21.702 2.283 0.250 0.396 0.853 0.412 CB 1.706 35 residues pruned to eliminate duplicates Q: 34 25.540 2.267 0.373 0.433 0.879 0.485 N 1.743 35 residues pruned to eliminate duplicates R: 7 3.810 1.816 -0.200 0.370 1.000 0.500 CB 1.231 S: 13 19.807 2.275 0.273 0.895 1.000 0.833 CA 1.416 13 residues pruned to eliminate duplicates T: 20 23.350 2.228 0.406 0.933 0.947 0.895 CA 1.260 20 residues pruned to eliminate duplicates U: 10 3.316 1.771 -0.092 0.334 0.889 0.444 CB 0.928 V: 11 19.239 2.307 0.453 0.867 1.000 0.800 CA 1.327 11 residues pruned to eliminate duplicates W: 17 20.979 2.357 0.345 0.525 1.000 0.688 CA 1.614 17 residues pruned to eliminate duplicates X: 21 24.835 2.258 0.564 0.910 0.900 0.700 CA 1.239 21 residues pruned to eliminate duplicates Y: 19 25.896 2.231 0.688 0.832 0.889 0.556 CA 1.370 19 residues pruned to eliminate duplicates Z: 37 15.371 2.175 0.230 0.262 0.750 0.417 CB 1.675 37 residues pruned to eliminate duplicates Z: 25 20.653 2.190 0.455 0.888 0.917 0.542 CA 1.040 25 residues pruned to eliminate duplicates Z: 17 11.264 2.133 0.155 0.918 1.000 0.750 CA 0.806 17 residues pruned to eliminate duplicates Z: 59 33.315 2.326 0.390 0.720 0.810 0.466 CA 1.368 59 residues pruned to eliminate duplicates Z: 14 18.785 2.223 0.742 0.913 1.000 0.846 CA 0.952 14 residues pruned to eliminate duplicates Z: 6 9.165 2.319 0.098 0.636 0.800 0.800 N 1.771 6 residues pruned to eliminate duplicates Z: 44 26.154 2.288 0.311 0.640 0.860 0.581 CA 1.357 41 residues pruned to eliminate duplicates Z: 18 16.479 2.202 0.544 0.888 0.941 0.824 CA 0.899 18 residues pruned to eliminate duplicates Z: 9 6.334 2.065 -0.149 0.510 0.875 0.750 CB 1.443 10 residues pruned to eliminate duplicates Z: 20 12.197 2.181 0.264 0.875 0.947 0.579 CA 0.779 20 residues pruned to eliminate duplicates Z: 19 20.873 2.245 0.362 0.833 0.833 0.333 CA 1.449 19 residues pruned to eliminate duplicates Z: 16 8.678 2.101 0.261 0.881 0.867 0.200 CA 0.706 16 residues pruned to eliminate duplicates Z: 26 22.445 2.339 0.215 0.685 0.920 0.520 CA 1.449 26 residues pruned to eliminate duplicates Z: 32 19.455 2.246 0.555 0.734 0.710 0.355 CA 1.142 32 residues pruned to eliminate duplicates Z: 37 22.809 2.280 0.244 0.435 0.833 0.500 N 1.721 37 residues pruned to eliminate duplicates Z: 21 21.280 1.998 0.735 0.840 0.950 0.700 CA 1.078 21 residues pruned to eliminate duplicates Z: 35 18.248 2.326 0.168 0.397 0.735 0.412 N 1.747 35 residues pruned to eliminate duplicates Z: 6 2.496 1.405 0.231 0.299 0.800 0.600 CB 1.009 Z: 19 24.821 2.226 0.420 0.911 0.944 0.667 CA 1.389 19 residues pruned to eliminate duplicates Z: 17 11.878 2.135 0.158 0.330 0.875 0.375 CA 1.654 17 residues pruned to eliminate duplicates Z: 15 12.360 2.151 0.236 0.891 0.929 0.429 CA 0.962 15 residues pruned to eliminate duplicates Z: 26 18.655 2.136 0.587 0.918 0.960 0.560 CA 0.809 26 residues pruned to eliminate duplicates Z: 23 28.182 2.253 0.705 0.917 1.000 0.636 CA 1.105 23 residues pruned to eliminate duplicates Z: 17 14.078 2.193 0.186 0.388 0.875 0.625 CA 1.741 17 residues pruned to eliminate duplicates Z: 25 17.202 2.210 0.276 0.887 0.833 0.583 CA 1.077 25 residues pruned to eliminate duplicates Z: 20 15.784 2.132 0.323 0.882 0.842 0.316 CA 1.104 20 residues pruned to eliminate duplicates Z: 23 19.852 2.242 0.534 0.892 0.909 0.455 CA 0.973 23 residues pruned to eliminate duplicates Z: 20 16.383 2.119 0.322 0.890 0.947 0.842 CA 1.018 20 residues pruned to eliminate duplicates Z: 44 36.166 2.290 0.464 0.615 0.953 0.581 CA 1.547 44 residues pruned to eliminate duplicates Z: 23 11.712 2.192 0.050 0.548 0.818 0.545 CA 1.266 23 residues pruned to eliminate duplicates Z: 6 7.434 2.313 -0.258 0.602 1.000 0.600 CB 1.758 6 residues pruned to eliminate duplicates Z: 37 20.322 2.241 0.178 0.406 0.889 0.528 CA 1.593 37 residues pruned to eliminate duplicates Z: 9 8.018 2.054 -0.025 0.481 1.000 0.625 CB 1.443 7 residues pruned to eliminate duplicates Z: 28 19.975 2.389 0.102 0.596 0.852 0.593 CA 1.564 28 residues pruned to eliminate duplicates Z: 9 4.756 2.104 0.255 0.409 0.750 0.375 CB 0.935 Z: 6 4.395 1.678 0.242 0.526 0.800 0.400 O 1.149 Z: 11 20.563 2.164 0.577 0.846 1.000 0.700 CA 1.416 11 residues pruned to eliminate duplicates Z: 25 18.099 2.192 0.418 0.885 0.958 0.833 CA 0.895 25 residues pruned to eliminate duplicates Z: 15 6.916 2.154 -0.016 0.790 0.857 0.643 CA 0.788 15 residues pruned to eliminate duplicates Z: 12 16.443 2.173 0.666 0.889 0.909 0.545 CA 1.085 12 residues pruned to eliminate duplicates Z: 20 12.620 2.436 0.283 0.387 0.789 0.526 CA 1.323 20 residues pruned to eliminate duplicates Z: 10 8.704 2.066 0.260 0.332 0.889 0.778 N 1.507 10 residues pruned to eliminate duplicates Z: 25 19.528 2.250 0.439 0.881 0.833 0.500 CA 1.070 25 residues pruned to eliminate duplicates Z: 22 19.250 2.243 0.140 0.728 0.952 0.476 CA 1.404 22 residues pruned to eliminate duplicates Z: 35 20.576 2.296 0.185 0.396 0.824 0.441 CA 1.758 35 residues pruned to eliminate duplicates Z: 10 6.344 1.983 0.125 0.338 0.889 0.556 CA 1.273 10 residues pruned to eliminate duplicates Z: 14 6.193 2.175 -0.147 0.831 0.923 0.769 CA 0.753 14 residues pruned to eliminate duplicates Z: 32 24.084 2.316 0.287 0.515 0.839 0.484 CA 1.705 32 residues pruned to eliminate duplicates Z: 15 13.087 2.120 0.357 0.862 0.929 0.714 CA 0.961 15 residues pruned to eliminate duplicates Z: 25 24.506 2.218 0.621 0.921 0.958 0.583 CA 1.021 25 residues pruned to eliminate duplicates Z: 7 2.961 1.824 -0.024 0.324 0.833 0.333 CB 0.989 Z: 23 21.280 2.156 0.488 0.819 0.773 0.455 CA 1.389 23 residues pruned to eliminate duplicates Z: 13 9.834 2.178 0.352 0.843 1.000 0.667 CA 0.718 13 residues pruned to eliminate duplicates Z: 12 17.093 2.367 0.247 0.897 1.000 0.636 CB 1.250 12 residues pruned to eliminate duplicates Z: 6 5.181 1.797 -0.168 0.636 1.000 0.600 CB 1.364 Z: 11 15.795 2.235 0.720 0.864 0.800 0.400 CA 1.191 11 residues pruned to eliminate duplicates Z: 10 4.956 1.683 0.047 0.467 0.889 0.444 CB 1.091 3 residues pruned to eliminate duplicates Z: 10 4.267 2.124 -0.019 0.220 0.778 0.333 CA 1.219 10 residues pruned to eliminate duplicates Z: 14 8.375 1.962 0.059 0.765 0.923 0.692 CA 0.957 14 residues pruned to eliminate duplicates Z: 13 6.266 2.122 -0.046 0.853 1.000 0.917 CA 0.661 13 residues pruned to eliminate duplicates Z: 8 4.564 2.085 0.460 0.843 1.000 1.000 CA 0.422 8 residues pruned to eliminate duplicates 6 1.888 1.407 -0.128 0.413 1.000 0.400 CB 0.754 ? Z: 67 33.674 2.304 0.305 0.702 0.894 0.485 CA 1.283 67 residues pruned to eliminate duplicates Z: 10 13.825 1.911 1.066 0.703 0.889 0.556 CA 1.092 10 residues pruned to eliminate duplicates Z: 33 22.379 2.350 0.299 0.569 0.844 0.438 CA 1.437 33 residues pruned to eliminate duplicates Z: 37 20.787 2.292 0.172 0.393 0.806 0.444 CA 1.791 37 residues pruned to eliminate duplicates Z: 9 3.715 1.821 -0.201 0.458 0.875 0.500 N 1.077 9 residues pruned to eliminate duplicates Z: 10 10.097 2.241 0.217 0.397 0.889 0.556 CA 1.548 10 residues pruned to eliminate duplicates Z: 39 28.812 2.307 0.323 0.604 0.895 0.605 CA 1.550 39 residues pruned to eliminate duplicates Z: 8 6.403 2.151 0.246 0.192 0.857 0.286 CA 1.523 8 residues pruned to eliminate duplicates Z: 16 14.986 2.439 0.152 0.507 0.933 0.600 CA 1.466 16 residues pruned to eliminate duplicates Z: 15 8.816 2.029 -0.004 0.326 0.929 0.571 CB 1.520 15 residues pruned to eliminate duplicates Z: 14 11.108 2.274 0.119 0.520 0.692 0.308 N 1.714 14 residues pruned to eliminate duplicates Z: 8 4.457 2.011 0.126 0.517 0.571 0.429 N 1.279 8 residues pruned to eliminate duplicates Z: 50 32.484 2.322 0.316 0.670 0.918 0.612 CA 1.413 50 residues pruned to eliminate duplicates Z: 9 4.315 1.761 0.031 0.220 0.875 0.375 CB 1.334 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 24 23.428 2.285 0.605 0.901 1.000 0.522 CA 0.951 24 residues pruned to eliminate duplicates Z: 60 35.511 2.331 0.387 0.689 0.881 0.542 CA 1.363 60 residues pruned to eliminate duplicates Z: 9 10.349 2.302 0.281 0.842 0.750 0.000 CA 1.232 9 residues pruned to eliminate duplicates Z: 67 35.181 2.331 0.353 0.697 0.909 0.530 CA 1.262 67 residues pruned to eliminate duplicates Z: 49 30.408 2.305 0.414 0.656 0.938 0.521 CA 1.243 47 residues pruned to eliminate duplicates Z: 22 22.753 2.284 0.485 0.907 1.000 0.476 CA 1.041 22 residues pruned to eliminate duplicates Z: 61 40.136 2.289 0.531 0.709 0.933 0.667 CA 1.310 61 residues pruned to eliminate duplicates Z: 24 29.787 2.229 0.831 0.921 1.000 0.435 CA 1.071 24 residues pruned to eliminate duplicates Z: 46 26.687 2.279 0.440 0.670 0.889 0.378 CA 1.165 46 residues pruned to eliminate duplicates Z: 58 40.523 2.378 0.442 0.711 0.912 0.509 CA 1.417 58 residues pruned to eliminate duplicates Z: 64 34.123 2.216 0.371 0.675 0.873 0.508 CA 1.380 64 residues pruned to eliminate duplicates Z: 24 26.819 2.217 0.688 0.860 1.000 0.348 CA 1.098 24 residues pruned to eliminate duplicates Z: 14 15.075 2.150 0.366 0.903 0.846 0.385 CA 1.199 14 residues pruned to eliminate duplicates Z: 28 25.700 2.134 0.600 0.817 0.852 0.333 CA 1.292 28 residues pruned to eliminate duplicates Z: 67 36.282 2.310 0.377 0.698 0.879 0.394 CA 1.333 67 residues pruned to eliminate duplicates Z: 22 16.263 2.222 0.425 0.834 0.667 0.238 CA 1.261 22 residues pruned to eliminate duplicates Z: 24 27.522 2.291 0.618 0.916 0.913 0.348 CA 1.198 24 residues pruned to eliminate duplicates Z: 62 37.749 2.331 0.371 0.731 0.885 0.426 CA 1.388 62 residues pruned to eliminate duplicates Z: 23 20.978 2.260 0.661 0.920 0.773 0.182 CA 1.086 23 residues pruned to eliminate duplicates Z: 49 25.440 2.276 0.443 0.636 0.771 0.312 CA 1.277 49 residues pruned to eliminate duplicates Z: 68 40.511 2.269 0.527 0.668 0.925 0.537 CA 1.322 68 residues pruned to eliminate duplicates Z: 15 17.665 2.164 0.597 0.910 0.929 0.500 CA 1.043 15 residues pruned to eliminate duplicates Z: 46 30.228 2.350 0.483 0.659 0.844 0.333 CA 1.321 46 residues pruned to eliminate duplicates Z: 37 21.466 2.312 0.261 0.553 0.861 0.389 CA 1.353 37 residues pruned to eliminate duplicates Z: 49 29.119 2.374 0.337 0.682 0.792 0.417 CA 1.416 49 residues pruned to eliminate duplicates Z: 22 11.768 2.247 0.149 0.382 0.810 0.524 CA 1.394 22 residues pruned to eliminate duplicates Z: 24 16.408 2.365 0.110 0.459 0.870 0.478 CA 1.564 24 residues pruned to eliminate duplicates Z: 24 14.878 2.362 0.143 0.438 0.870 0.696 CA 1.408 24 residues pruned to eliminate duplicates Z: 32 25.445 2.413 0.194 0.609 0.968 0.645 CA 1.478 32 residues pruned to eliminate duplicates Z: 24 22.168 2.364 0.275 0.502 0.913 0.652 CA 1.675 24 residues pruned to eliminate duplicates Z: 17 15.008 2.279 0.195 0.491 0.938 0.688 CA 1.483 17 residues pruned to eliminate duplicates Z: 44 25.751 2.351 0.255 0.603 0.837 0.605 CA 1.442 44 residues pruned to eliminate duplicates Z: 22 14.405 2.426 0.285 0.409 0.810 0.571 CA 1.371 22 residues pruned to eliminate duplicates Z: 25 16.150 2.318 0.123 0.491 0.875 0.583 CA 1.460 25 residues pruned to eliminate duplicates Z: 23 17.795 2.341 0.364 0.404 0.909 0.545 CA 1.446 23 residues pruned to eliminate duplicates Z: 35 16.820 2.187 0.131 0.518 0.912 0.529 CA 1.257 35 residues pruned to eliminate duplicates Z: 24 16.714 2.412 0.158 0.499 0.826 0.522 CA 1.512 24 residues pruned to eliminate duplicates Z: 47 31.801 2.360 0.399 0.658 0.891 0.413 CA 1.375 47 residues pruned to eliminate duplicates Z: 34 28.806 2.403 0.286 0.608 0.879 0.515 CA 1.667 34 residues pruned to eliminate duplicates Z: 30 21.247 2.330 0.234 0.451 0.862 0.448 CA 1.675 30 residues pruned to eliminate duplicates Z: 15 8.969 2.204 0.066 0.435 0.714 0.214 CA 1.526 15 residues pruned to eliminate duplicates Z: 32 27.028 2.451 0.313 0.606 0.871 0.516 CA 1.565 32 residues pruned to eliminate duplicates Z: 43 22.557 2.372 0.167 0.595 0.881 0.595 CA 1.303 43 residues pruned to eliminate duplicates Z: 35 21.333 2.375 0.283 0.545 0.824 0.500 CA 1.396 35 residues pruned to eliminate duplicates Z: 22 18.956 2.349 0.202 0.713 0.810 0.333 CA 1.492 22 residues pruned to eliminate duplicates Z: 19 29.076 2.379 0.378 0.825 1.000 0.444 CA 1.577 19 residues pruned to eliminate duplicates Z: 27 26.493 2.289 0.534 0.717 0.846 0.462 CA 1.436 27 residues pruned to eliminate duplicates Z: 46 29.285 2.281 0.393 0.612 0.889 0.444 CA 1.389 46 residues pruned to eliminate duplicates Z: 13 19.818 2.318 0.596 0.857 0.833 0.583 CA 1.368 13 residues pruned to eliminate duplicates Z: 43 26.708 2.348 0.326 0.601 0.833 0.452 CA 1.443 43 residues pruned to eliminate duplicates Z: 19 24.562 2.395 0.440 0.797 0.889 0.500 CA 1.456 19 residues pruned to eliminate duplicates Z: 44 29.776 2.348 0.382 0.623 0.907 0.395 CA 1.373 44 residues pruned to eliminate duplicates Z: 44 24.548 2.300 0.215 0.592 0.907 0.512 CA 1.352 44 residues pruned to eliminate duplicates Z: 38 27.815 2.338 0.300 0.655 0.865 0.568 CA 1.506 38 residues pruned to eliminate duplicates Z: 33 28.703 2.412 0.330 0.628 0.938 0.531 CA 1.495 33 residues pruned to eliminate duplicates Z: 43 23.317 2.329 0.228 0.622 0.881 0.476 CA 1.273 43 residues pruned to eliminate duplicates Z: 44 27.121 2.350 0.322 0.600 0.884 0.488 CA 1.369 44 residues pruned to eliminate duplicates Z: 44 30.648 2.308 0.364 0.654 0.907 0.465 CA 1.419 44 residues pruned to eliminate duplicates Z: 21 36.154 2.309 0.797 0.906 0.950 0.500 CB 1.459 21 residues pruned to eliminate duplicates Z: 44 29.753 2.281 0.359 0.631 0.884 0.395 CA 1.465 44 residues pruned to eliminate duplicates Z: 23 30.566 2.178 0.787 0.896 0.864 0.273 CA 1.389 23 residues pruned to eliminate duplicates Z: 20 23.701 2.252 0.752 0.753 0.789 0.263 CA 1.394 20 residues pruned to eliminate duplicates Z: 14 11.061 2.259 0.283 0.642 0.692 0.385 CA 1.339 15 residues pruned to eliminate duplicates Z: 14 13.046 2.137 0.456 0.696 0.769 0.462 CA 1.263 14 residues pruned to eliminate duplicates Z: 37 21.784 2.313 0.192 0.400 0.833 0.500 CA 1.755 37 residues pruned to eliminate duplicates Z: 19 16.866 2.203 0.262 0.432 0.944 0.500 CA 1.625 19 residues pruned to eliminate duplicates Z: 37 25.498 2.317 0.344 0.438 0.833 0.472 CA 1.746 52 residues pruned to eliminate duplicates Z: 7 3.678 1.668 0.029 0.417 1.000 0.667 CB 0.954 7 residues pruned to eliminate duplicates Z: 18 16.655 2.346 0.194 0.466 0.882 0.647 CA 1.692 18 residues pruned to eliminate duplicates Z: 17 13.122 2.327 -0.014 0.431 0.938 0.562 CA 1.639 17 residues pruned to eliminate duplicates Z: 32 24.592 2.367 0.268 0.424 0.839 0.548 CA 1.900 32 residues pruned to eliminate duplicates Z: 37 22.755 2.330 0.171 0.408 0.861 0.444 CA 1.778 37 residues pruned to eliminate duplicates Z: 18 14.855 2.331 0.176 0.433 0.824 0.529 CA 1.710 18 residues pruned to eliminate duplicates Z: 33 20.178 2.307 0.105 0.456 0.875 0.469 CA 1.673 33 residues pruned to eliminate duplicates Z: 38 23.604 2.292 0.237 0.405 0.838 0.432 N 1.805 38 residues pruned to eliminate duplicates Z: 37 22.314 2.358 0.124 0.423 0.833 0.500 CA 1.825 37 residues pruned to eliminate duplicates Z: 35 24.674 2.326 0.266 0.390 0.882 0.382 CA 1.831 35 residues pruned to eliminate duplicates Z: 36 21.324 2.218 0.186 0.429 0.886 0.571 CA 1.665 36 residues pruned to eliminate duplicates Z: 36 23.989 2.304 0.266 0.407 0.857 0.457 N 1.789 36 residues pruned to eliminate duplicates Z: 33 24.818 2.374 0.355 0.401 0.844 0.469 CA 1.793 33 residues pruned to eliminate duplicates Z: 12 11.606 2.433 0.300 0.361 0.727 0.364 CB 1.767 12 residues pruned to eliminate duplicates Z: 22 12.399 2.181 0.067 0.373 0.810 0.333 N 1.645 22 residues pruned to eliminate duplicates Z: 18 12.781 2.295 0.121 0.426 0.765 0.235 N 1.702 18 residues pruned to eliminate duplicates Z: 20 13.464 2.287 0.310 0.345 0.737 0.368 CA 1.657 20 residues pruned to eliminate duplicates Z: 20 14.232 2.277 0.329 0.370 0.737 0.421 N 1.684 20 residues pruned to eliminate duplicates Z: 20 12.102 2.215 0.277 0.324 0.737 0.263 N 1.618 20 residues pruned to eliminate duplicates Z: 16 8.881 2.285 0.039 0.324 0.733 0.333 N 1.599 16 residues pruned to eliminate duplicates Z: 37 22.578 2.344 0.144 0.394 0.861 0.528 CA 1.822 37 residues pruned to eliminate duplicates Z: 20 13.141 2.284 0.199 0.329 0.737 0.263 N 1.803 20 residues pruned to eliminate duplicates Z: 21 16.390 2.223 0.139 0.416 0.900 0.450 CA 1.757 21 residues pruned to eliminate duplicates Z: 18 15.669 2.272 0.285 0.403 0.882 0.294 CB 1.634 18 residues pruned to eliminate duplicates Z: 19 17.987 2.335 0.269 0.391 0.889 0.333 N 1.806 19 residues pruned to eliminate duplicates Z: 36 18.741 2.277 0.183 0.429 0.771 0.429 N 1.641 36 residues pruned to eliminate duplicates Z: 14 8.347 2.030 0.246 0.264 0.846 0.385 CA 1.415 14 residues pruned to eliminate duplicates Z: 36 16.188 2.271 0.102 0.376 0.714 0.543 CA 1.749 36 residues pruned to eliminate duplicates Z: 35 18.235 2.245 0.212 0.336 0.794 0.324 CA 1.731 35 residues pruned to eliminate duplicates 107 residues left after pruning, divided into chains as follows: A: 68 B: 39 CC for partial structure against native data = 10.86 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.695, Connect. = 0.733 for dens.mod. cycle 1 = 0.300, Contrast = 0.736, Connect. = 0.734 for dens.mod. cycle 2 = 0.300, Contrast = 0.824, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.830, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.829, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.826, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.822, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.818, Connect. = 0.775 for dens.mod. cycle 8 = 0.300, Contrast = 0.814, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.810, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1521 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 167 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 37 22.429 2.273 0.136 0.442 0.861 0.528 N 1.785 B: 13 14.510 2.221 0.185 0.757 0.833 0.583 CB 1.519 C: 42 20.825 2.205 0.167 0.376 0.829 0.463 CB 1.741 42 residues pruned to eliminate duplicates D: 12 7.834 2.182 0.058 0.307 0.818 0.545 CA 1.550 8 residues pruned to eliminate duplicates E: 29 18.657 2.328 0.073 0.561 0.893 0.536 CA 1.490 11 residues pruned to eliminate duplicates F: 16 13.401 2.111 0.391 0.840 0.933 0.400 CA 0.942 7 residues pruned to eliminate duplicates G: 13 10.121 2.282 0.100 0.403 0.833 0.583 CA 1.547 13 residues pruned to eliminate duplicates H: 17 24.412 2.298 0.423 0.908 0.938 0.562 CA 1.413 17 residues pruned to eliminate duplicates I: 17 16.003 2.262 0.323 0.392 0.938 0.438 CA 1.599 17 residues pruned to eliminate duplicates J: 37 22.305 2.308 0.215 0.636 0.917 0.583 CA 1.273 37 residues pruned to eliminate duplicates K: 17 11.077 2.205 0.051 0.343 0.875 0.500 CA 1.621 17 residues pruned to eliminate duplicates L: 26 23.434 2.195 0.448 0.876 0.960 0.800 CA 1.116 M: 30 19.115 2.145 0.236 0.576 0.897 0.483 CA 1.387 30 residues pruned to eliminate duplicates N: 11 9.609 1.979 0.148 0.779 0.700 0.400 CB 1.494 11 residues pruned to eliminate duplicates O: 10 5.637 1.903 0.011 0.561 0.889 0.778 CB 1.035 P: 45 29.188 2.303 0.380 0.630 0.864 0.500 CA 1.418 40 residues pruned to eliminate duplicates Q: 10 10.949 1.750 0.605 0.759 1.000 0.667 CA 1.032 10 residues pruned to eliminate duplicates R: 24 14.640 2.234 0.299 0.440 0.870 0.565 CA 1.287 25 residues pruned to eliminate duplicates S: 16 19.186 2.138 0.400 0.834 0.933 0.800 CA 1.330 16 residues pruned to eliminate duplicates T: 18 18.546 2.148 0.171 0.869 1.000 0.882 CA 1.307 18 residues pruned to eliminate duplicates U: 6 4.006 1.542 0.227 0.716 0.600 0.600 CB 1.298 6 residues pruned to eliminate duplicates V: 10 21.120 2.334 0.438 0.854 0.889 0.222 CA 1.743 10 residues pruned to eliminate duplicates W: 16 15.759 2.033 0.610 0.806 0.933 0.533 CA 1.020 16 residues pruned to eliminate duplicates X: 20 9.697 2.115 0.078 0.477 0.895 0.368 CA 1.115 20 residues pruned to eliminate duplicates Y: 8 4.900 1.755 -0.081 0.457 1.000 0.286 N 1.199 Z: 8 8.362 2.230 0.144 0.495 0.714 0.571 N 1.743 Z: 8 6.172 2.183 -0.169 0.414 1.000 0.286 CB 1.406 6 residues pruned to eliminate duplicates Z: 27 28.191 2.181 0.705 0.893 1.000 0.654 CA 1.067 26 residues pruned to eliminate duplicates Z: 22 20.038 2.135 0.548 0.885 0.952 0.667 CA 1.003 22 residues pruned to eliminate duplicates Z: 24 13.910 2.234 0.138 0.350 0.783 0.435 N 1.716 24 residues pruned to eliminate duplicates Z: 25 27.177 2.254 0.663 0.885 0.958 0.333 CA 1.115 25 residues pruned to eliminate duplicates Z: 66 26.802 2.114 0.400 0.586 0.846 0.400 CA 1.222 69 residues pruned to eliminate duplicates Z: 15 16.010 2.277 0.486 0.823 0.714 0.571 CB 1.338 15 residues pruned to eliminate duplicates Z: 13 12.972 2.078 0.239 0.826 0.833 0.667 CB 1.316 13 residues pruned to eliminate duplicates Z: 22 12.005 2.375 0.041 0.453 0.857 0.571 CA 1.297 22 residues pruned to eliminate duplicates Z: 11 7.031 2.160 -0.010 0.404 0.900 0.400 CB 1.278 11 residues pruned to eliminate duplicates Z: 16 9.885 2.221 0.161 0.499 0.800 0.600 CA 1.238 16 residues pruned to eliminate duplicates Z: 64 28.020 2.257 0.153 0.479 0.873 0.476 CA 1.587 113 residues pruned to eliminate duplicates Z: 23 15.957 2.178 0.135 0.438 0.909 0.455 CB 1.614 Z: 11 13.404 2.265 0.675 0.905 0.900 0.500 CA 0.884 11 residues pruned to eliminate duplicates Z: 18 17.250 2.190 0.543 0.880 0.824 0.294 CA 1.089 18 residues pruned to eliminate duplicates Z: 16 20.099 2.230 0.348 0.817 1.000 0.533 CA 1.310 16 residues pruned to eliminate duplicates Z: 12 13.276 2.371 0.460 0.499 0.909 0.818 CA 1.273 12 residues pruned to eliminate duplicates Z: 29 24.138 2.289 0.306 0.678 0.929 0.464 CA 1.395 29 residues pruned to eliminate duplicates Z: 13 19.960 2.227 0.813 0.922 1.000 0.833 CA 1.003 13 residues pruned to eliminate duplicates Z: 15 26.809 2.228 0.784 0.865 1.000 0.643 CA 1.321 15 residues pruned to eliminate duplicates Z: 41 23.495 2.271 0.161 0.397 0.875 0.575 N 1.794 23 residues pruned to eliminate duplicates Z: 14 20.138 2.187 1.031 0.914 0.923 0.615 CA 0.963 19 residues pruned to eliminate duplicates Z: 17 17.180 2.120 0.596 0.898 0.938 0.812 CA 0.969 17 residues pruned to eliminate duplicates Z: 17 19.523 2.357 0.208 0.854 0.938 0.562 CA 1.350 17 residues pruned to eliminate duplicates Z: 14 18.297 2.316 0.383 0.583 0.923 0.615 CA 1.585 14 residues pruned to eliminate duplicates Z: 10 7.705 2.075 0.270 0.413 0.889 0.444 CB 1.201 10 residues pruned to eliminate duplicates Z: 7 6.142 2.059 -0.108 0.756 1.000 1.000 C 1.087 7 residues pruned to eliminate duplicates Z: 9 8.529 1.901 0.367 0.664 1.000 0.500 CA 0.997 6 residues pruned to eliminate duplicates Z: 22 12.941 2.123 0.080 0.436 0.857 0.524 CB 1.535 22 residues pruned to eliminate duplicates Z: 26 21.115 2.094 0.468 0.895 0.960 0.600 CA 1.026 26 residues pruned to eliminate duplicates Z: 16 13.120 1.979 0.521 0.880 0.867 0.533 CA 0.940 16 residues pruned to eliminate duplicates Z: 26 16.189 2.255 0.182 0.380 0.840 0.440 CB 1.643 27 residues pruned to eliminate duplicates Z: 12 13.332 1.990 0.342 0.486 0.909 0.364 CA 1.679 12 residues pruned to eliminate duplicates Z: 6 3.380 1.828 -0.100 0.540 0.800 0.600 C 1.104 Z: 11 11.286 2.172 0.610 0.841 0.800 0.800 CA 0.951 11 residues pruned to eliminate duplicates Z: 15 22.242 2.163 0.839 0.875 0.929 0.429 CA 1.170 15 residues pruned to eliminate duplicates Z: 19 22.061 2.188 0.630 0.914 1.000 0.889 CA 1.031 19 residues pruned to eliminate duplicates Z: 41 23.180 2.172 0.396 0.519 0.825 0.550 CA 1.438 41 residues pruned to eliminate duplicates Z: 19 17.928 2.194 0.308 0.502 1.000 0.667 CA 1.470 19 residues pruned to eliminate duplicates Z: 34 19.456 2.298 0.256 0.521 0.848 0.455 CA 1.354 34 residues pruned to eliminate duplicates Z: 17 21.927 2.255 0.904 0.915 1.000 0.812 CA 0.902 17 residues pruned to eliminate duplicates Z: 13 22.948 2.026 1.100 0.755 1.000 0.333 CA 1.240 13 residues pruned to eliminate duplicates Z: 28 24.825 2.217 0.526 0.720 0.852 0.444 CA 1.359 28 residues pruned to eliminate duplicates Z: 6 3.494 1.599 0.392 0.748 0.800 0.600 CA 0.703 6 residues pruned to eliminate duplicates Z: 8 6.505 1.873 0.206 0.489 1.000 0.857 CB 1.101 6 residues pruned to eliminate duplicates Z: 10 6.519 1.827 0.247 0.483 0.889 0.667 N 1.092 Z: 33 22.101 2.256 0.210 0.408 0.906 0.625 CB 1.740 31 residues pruned to eliminate duplicates Z: 6 2.757 1.596 0.073 0.483 0.800 0.600 C 0.916 Z: 7 3.461 1.602 0.442 0.258 0.667 0.500 C 1.209 7 residues pruned to eliminate duplicates Z: 39 24.463 2.300 0.132 0.435 0.895 0.579 CA 1.821 41 residues pruned to eliminate duplicates Z: 7 2.312 1.335 0.119 0.525 0.833 0.500 N 0.739 Z: 38 20.488 2.143 0.204 0.636 0.919 0.622 CA 1.250 38 residues pruned to eliminate duplicates Z: 22 12.868 2.224 0.184 0.486 0.857 0.571 CA 1.262 22 residues pruned to eliminate duplicates Z: 39 22.651 2.117 0.399 0.641 1.000 0.500 CA 1.088 39 residues pruned to eliminate duplicates Z: 33 21.792 2.307 0.148 0.433 0.906 0.438 N 1.721 33 residues pruned to eliminate duplicates Z: 43 21.951 2.236 0.437 0.489 0.881 0.595 CA 1.210 41 residues pruned to eliminate duplicates Z: 21 19.661 2.259 0.133 0.788 0.950 0.650 CA 1.404 21 residues pruned to eliminate duplicates Z: 36 15.355 2.117 0.104 0.386 0.771 0.400 N 1.624 76 residues pruned to eliminate duplicates Z: 18 22.303 2.153 0.473 0.868 0.941 0.706 CA 1.324 18 residues pruned to eliminate duplicates Z: 39 27.908 2.253 0.455 0.643 0.921 0.474 CA 1.311 40 residues pruned to eliminate duplicates Z: 15 11.623 2.054 0.147 0.837 0.857 0.429 CA 1.150 15 residues pruned to eliminate duplicates Z: 34 24.545 2.309 0.205 0.467 0.879 0.485 CA 1.806 Z: 6 2.636 1.619 0.493 0.299 0.600 0.600 C 1.017 Z: 8 8.990 2.205 0.156 0.468 0.857 0.429 CB 1.606 8 residues pruned to eliminate duplicates Z: 9 9.987 2.206 0.185 0.737 0.875 0.500 CA 1.248 9 residues pruned to eliminate duplicates Z: 7 3.593 1.745 -0.331 0.657 1.000 0.500 CB 1.086 Using tripeptides from previous cycle as seeds Z: 43 28.891 2.360 0.400 0.709 0.929 0.524 CA 1.202 43 residues pruned to eliminate duplicates Z: 26 23.451 2.208 0.522 0.928 0.920 0.440 CA 1.062 26 residues pruned to eliminate duplicates Z: 32 20.715 1.959 0.713 0.624 0.935 0.387 CA 1.055 32 residues pruned to eliminate duplicates Z: 61 42.165 2.334 0.408 0.723 0.950 0.517 CA 1.425 61 residues pruned to eliminate duplicates Z: 19 27.307 2.245 0.861 0.813 1.000 0.556 CA 1.173 18 residues pruned to eliminate duplicates Z: 17 25.621 2.315 0.839 0.892 1.000 0.625 CA 1.081 17 residues pruned to eliminate duplicates Z: 48 30.086 2.297 0.388 0.636 0.936 0.468 CA 1.294 48 residues pruned to eliminate duplicates Z: 19 26.650 2.249 0.896 0.809 1.000 0.500 CA 1.125 19 residues pruned to eliminate duplicates Z: 63 35.992 2.276 0.473 0.646 0.887 0.532 CA 1.341 63 residues pruned to eliminate duplicates Z: 46 25.142 2.261 0.483 0.678 0.800 0.444 CA 1.186 46 residues pruned to eliminate duplicates Z: 25 23.105 2.210 0.549 0.887 0.917 0.625 CA 1.084 25 residues pruned to eliminate duplicates Z: 49 32.201 2.299 0.516 0.650 0.896 0.521 CA 1.295 49 residues pruned to eliminate duplicates Z: 29 26.488 2.167 0.688 0.780 0.857 0.321 CA 1.247 29 residues pruned to eliminate duplicates Z: 29 21.131 2.135 0.430 0.777 0.929 0.429 CA 1.103 29 residues pruned to eliminate duplicates Z: 51 29.187 2.202 0.401 0.646 0.880 0.460 CA 1.326 51 residues pruned to eliminate duplicates Z: 73 39.007 2.229 0.439 0.689 0.917 0.597 CA 1.315 73 residues pruned to eliminate duplicates Z: 30 24.909 2.170 0.524 0.750 0.966 0.448 CA 1.159 30 residues pruned to eliminate duplicates Z: 59 32.531 2.300 0.373 0.658 0.897 0.586 CA 1.303 58 residues pruned to eliminate duplicates Z: 27 21.160 2.133 0.562 0.884 0.808 0.385 CA 1.114 27 residues pruned to eliminate duplicates Z: 7 8.697 2.207 -0.049 0.818 1.000 0.500 CA 1.284 7 residues pruned to eliminate duplicates Z: 30 26.159 2.113 0.703 0.752 0.897 0.448 CA 1.202 30 residues pruned to eliminate duplicates Z: 59 34.165 2.280 0.458 0.662 0.948 0.552 CA 1.225 59 residues pruned to eliminate duplicates Z: 46 24.115 2.318 0.228 0.610 0.867 0.556 CA 1.313 46 residues pruned to eliminate duplicates Z: 29 26.146 2.230 0.518 0.784 0.893 0.536 CA 1.273 30 residues pruned to eliminate duplicates Z: 9 10.952 2.177 0.496 0.749 0.875 0.500 CA 1.088 9 residues pruned to eliminate duplicates Z: 47 28.801 2.292 0.455 0.664 0.935 0.543 CA 1.170 46 residues pruned to eliminate duplicates Z: 7 9.209 2.245 0.194 0.481 1.000 0.667 CA 1.429 7 residues pruned to eliminate duplicates Z: 39 26.132 2.264 0.218 0.637 0.974 0.632 CA 1.389 39 residues pruned to eliminate duplicates Z: 31 19.554 2.295 0.258 0.551 0.933 0.667 CA 1.260 31 residues pruned to eliminate duplicates Z: 22 16.826 2.137 0.288 0.456 0.952 0.571 CA 1.466 22 residues pruned to eliminate duplicates Z: 45 28.353 2.313 0.239 0.624 0.932 0.614 CA 1.424 45 residues pruned to eliminate duplicates Z: 33 22.670 2.283 0.292 0.569 0.906 0.594 CA 1.402 33 residues pruned to eliminate duplicates Z: 22 15.233 2.371 0.209 0.465 0.857 0.524 CA 1.402 22 residues pruned to eliminate duplicates Z: 44 30.351 2.299 0.385 0.640 0.907 0.465 CA 1.405 44 residues pruned to eliminate duplicates Z: 30 14.400 2.300 0.181 0.508 0.793 0.448 CA 1.231 30 residues pruned to eliminate duplicates Z: 22 14.594 2.307 0.133 0.469 0.952 0.476 CA 1.321 22 residues pruned to eliminate duplicates Z: 34 25.788 2.369 0.294 0.615 0.909 0.636 CA 1.445 34 residues pruned to eliminate duplicates Z: 37 17.545 2.238 0.042 0.573 0.889 0.444 CA 1.314 37 residues pruned to eliminate duplicates Z: 30 21.755 2.317 0.266 0.550 0.897 0.621 CA 1.463 30 residues pruned to eliminate duplicates Z: 34 22.234 2.316 0.163 0.616 0.909 0.576 CA 1.416 34 residues pruned to eliminate duplicates Z: 23 12.797 2.326 0.035 0.403 0.864 0.318 CA 1.454 23 residues pruned to eliminate duplicates Z: 37 22.904 2.384 0.263 0.598 0.806 0.528 CA 1.434 37 residues pruned to eliminate duplicates Z: 36 25.696 2.368 0.182 0.636 0.943 0.514 CA 1.449 36 residues pruned to eliminate duplicates Z: 12 15.019 2.363 0.161 0.715 0.818 0.727 CB 1.660 12 residues pruned to eliminate duplicates Z: 30 17.641 2.260 0.064 0.563 0.897 0.448 CA 1.429 30 residues pruned to eliminate duplicates Z: 25 30.461 2.251 0.614 0.793 0.917 0.417 CA 1.444 25 residues pruned to eliminate duplicates Z: 33 26.472 2.373 0.302 0.643 0.969 0.562 CA 1.368 33 residues pruned to eliminate duplicates Z: 21 17.819 2.328 0.256 0.736 0.800 0.450 CA 1.378 21 residues pruned to eliminate duplicates Z: 36 28.421 2.319 0.394 0.657 0.943 0.571 CA 1.362 36 residues pruned to eliminate duplicates Z: 26 23.456 2.211 0.424 0.772 0.840 0.400 CA 1.394 26 residues pruned to eliminate duplicates Z: 28 18.230 2.177 0.372 0.703 0.741 0.444 CA 1.318 28 residues pruned to eliminate duplicates Z: 20 23.121 2.184 0.648 0.771 0.842 0.316 CA 1.377 20 residues pruned to eliminate duplicates Z: 23 19.449 2.186 0.484 0.881 0.727 0.364 CA 1.272 23 residues pruned to eliminate duplicates Z: 45 24.869 2.233 0.255 0.640 0.886 0.432 CA 1.325 45 residues pruned to eliminate duplicates Z: 30 26.775 2.223 0.561 0.674 0.828 0.448 CA 1.475 29 residues pruned to eliminate duplicates Z: 14 18.355 2.223 0.761 0.890 0.769 0.231 CA 1.216 14 residues pruned to eliminate duplicates Z: 39 25.607 2.292 0.492 0.677 0.763 0.263 CA 1.352 39 residues pruned to eliminate duplicates Z: 43 31.532 2.338 0.436 0.633 0.905 0.381 CA 1.414 43 residues pruned to eliminate duplicates Z: 44 23.941 2.204 0.374 0.635 0.860 0.372 CA 1.234 44 residues pruned to eliminate duplicates Z: 27 29.440 2.257 0.591 0.748 0.885 0.231 CA 1.456 27 residues pruned to eliminate duplicates Z: 29 30.665 2.219 0.610 0.691 0.929 0.357 CA 1.467 29 residues pruned to eliminate duplicates Z: 13 7.967 2.009 0.558 0.520 0.667 0.167 CA 1.080 13 residues pruned to eliminate duplicates Z: 43 27.258 2.288 0.295 0.618 0.881 0.429 CA 1.442 43 residues pruned to eliminate duplicates Z: 27 25.042 2.219 0.406 0.744 0.923 0.346 CA 1.371 27 residues pruned to eliminate duplicates Z: 15 14.635 2.333 0.355 0.331 0.857 0.500 CA 1.738 10 residues pruned to eliminate duplicates Z: 6 3.784 1.759 -0.020 0.363 1.000 0.800 CA 1.137 6 residues pruned to eliminate duplicates Z: 38 22.968 2.318 0.230 0.373 0.892 0.459 CA 1.701 38 residues pruned to eliminate duplicates Z: 6 5.663 1.935 0.173 0.403 1.000 0.800 CA 1.236 6 residues pruned to eliminate duplicates Z: 41 25.117 2.238 0.257 0.409 0.875 0.500 CA 1.777 40 residues pruned to eliminate duplicates Z: 7 2.270 1.604 0.372 0.262 0.667 0.333 CA 0.829 7 residues pruned to eliminate duplicates Z: 40 23.265 2.307 0.187 0.411 0.846 0.538 CA 1.765 40 residues pruned to eliminate duplicates Z: 24 14.980 2.225 0.146 0.345 0.826 0.391 CB 1.755 24 residues pruned to eliminate duplicates Z: 24 13.495 2.207 0.130 0.329 0.826 0.478 CB 1.648 23 residues pruned to eliminate duplicates Z: 6 3.677 1.687 0.309 0.418 1.000 0.400 CB 0.811 6 residues pruned to eliminate duplicates Z: 30 24.050 2.307 0.240 0.502 0.931 0.483 CA 1.674 30 residues pruned to eliminate duplicates Z: 40 23.954 2.239 0.304 0.387 0.872 0.513 CA 1.700 40 residues pruned to eliminate duplicates Z: 19 12.246 2.175 -0.008 0.420 0.889 0.500 N 1.635 19 residues pruned to eliminate duplicates Z: 36 16.032 2.238 0.074 0.385 0.771 0.457 CA 1.651 36 residues pruned to eliminate duplicates Z: 22 15.015 2.274 0.258 0.346 0.810 0.476 CB 1.672 22 residues pruned to eliminate duplicates Z: 22 15.394 2.338 0.172 0.306 0.857 0.476 CB 1.774 22 residues pruned to eliminate duplicates Z: 18 8.060 2.072 0.067 0.251 0.824 0.471 CA 1.430 18 residues pruned to eliminate duplicates Z: 24 17.096 2.202 0.154 0.417 0.913 0.391 CB 1.676 24 residues pruned to eliminate duplicates Z: 24 14.992 2.183 0.146 0.359 0.870 0.391 N 1.672 24 residues pruned to eliminate duplicates Z: 13 8.058 2.162 -0.073 0.343 0.833 0.500 CA 1.651 13 residues pruned to eliminate duplicates Z: 23 13.569 2.203 0.079 0.322 0.909 0.455 CB 1.628 23 residues pruned to eliminate duplicates Z: 41 20.951 2.196 0.262 0.368 0.825 0.425 CA 1.668 41 residues pruned to eliminate duplicates Z: 37 16.205 2.166 0.111 0.371 0.806 0.472 CB 1.600 78 residues pruned to eliminate duplicates Z: 21 12.396 2.222 -0.015 0.397 0.850 0.450 CA 1.662 21 residues pruned to eliminate duplicates 93 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 7 D: 72 CC for partial structure against native data = 10.34 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.710, Connect. = 0.727 for dens.mod. cycle 1 = 0.300, Contrast = 0.753, Connect. = 0.733 for dens.mod. cycle 2 = 0.300, Contrast = 0.837, Connect. = 0.761 for dens.mod. cycle 3 = 0.300, Contrast = 0.845, Connect. = 0.765 for dens.mod. cycle 4 = 0.300, Contrast = 0.845, Connect. = 0.767 for dens.mod. cycle 5 = 0.300, Contrast = 0.842, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.837, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.832, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.827, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.822, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1570 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 161 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 9.099 2.113 0.340 0.348 0.778 0.444 C 1.623 B: 13 15.071 2.363 0.205 0.834 1.000 0.917 CA 1.146 C: 8 3.676 1.852 -0.059 0.354 0.714 0.286 N 1.307 8 residues pruned to eliminate duplicates D: 13 16.770 2.282 0.503 0.860 0.750 0.667 CA 1.384 E: 22 27.381 2.356 0.517 0.884 0.905 0.524 CA 1.335 13 residues pruned to eliminate duplicates F: 27 27.241 2.222 0.665 0.871 0.923 0.692 CA 1.142 13 residues pruned to eliminate duplicates G: 36 23.151 2.415 0.121 0.609 0.886 0.429 CA 1.472 19 residues pruned to eliminate duplicates H: 16 24.506 2.292 0.504 0.920 1.000 0.933 CA 1.293 16 residues pruned to eliminate duplicates I: 7 12.501 2.035 0.188 0.834 1.000 0.833 CA 1.583 7 residues pruned to eliminate duplicates J: 8 13.586 1.984 0.548 0.834 1.000 0.714 CA 1.254 8 residues pruned to eliminate duplicates K: 7 8.209 1.997 0.312 0.855 0.667 0.667 CA 1.416 7 residues pruned to eliminate duplicates L: 21 19.071 2.308 0.383 0.861 0.900 0.500 CA 1.091 21 residues pruned to eliminate duplicates M: 43 29.702 2.388 0.282 0.671 0.905 0.524 CA 1.413 43 residues pruned to eliminate duplicates N: 37 28.167 2.417 0.292 0.664 0.917 0.556 CA 1.409 37 residues pruned to eliminate duplicates O: 8 12.012 2.213 0.159 0.675 1.000 0.571 N 1.507 P: 16 23.541 2.233 0.717 0.873 0.933 0.667 CA 1.237 16 residues pruned to eliminate duplicates Q: 9 6.278 1.967 0.038 0.664 0.875 0.750 N 1.067 9 residues pruned to eliminate duplicates R: 38 30.519 2.365 0.213 0.649 0.946 0.541 CA 1.609 38 residues pruned to eliminate duplicates S: 17 7.809 2.028 -0.039 0.408 0.688 0.500 N 1.606 10 residues pruned to eliminate duplicates T: 16 24.558 2.327 0.945 0.926 1.000 0.600 CA 0.983 16 residues pruned to eliminate duplicates U: 10 6.852 1.750 0.099 0.406 0.889 0.667 CB 1.474 V: 6 3.975 1.910 -0.067 0.555 0.800 0.800 CB 1.181 6 residues pruned to eliminate duplicates W: 12 11.395 2.093 0.219 0.781 1.000 0.455 CB 1.052 12 residues pruned to eliminate duplicates X: 22 17.028 2.301 0.225 0.545 0.810 0.524 CA 1.559 22 residues pruned to eliminate duplicates Y: 10 6.838 1.859 0.051 0.577 0.778 0.667 CB 1.393 10 residues pruned to eliminate duplicates Z: 15 22.107 2.355 0.532 0.867 1.000 0.643 CA 1.199 15 residues pruned to eliminate duplicates Z: 8 7.059 1.893 0.333 0.714 0.857 0.714 CA 1.016 8 residues pruned to eliminate duplicates Z: 40 26.467 2.309 0.280 0.662 0.897 0.564 CA 1.375 40 residues pruned to eliminate duplicates Z: 9 3.554 1.879 -0.185 0.407 0.875 0.375 CB 1.034 Z: 11 9.545 2.013 0.038 0.455 0.900 0.500 C 1.681 10 residues pruned to eliminate duplicates Z: 26 30.267 2.263 0.639 0.887 0.960 0.600 CA 1.226 26 residues pruned to eliminate duplicates Z: 14 16.681 2.304 0.252 0.831 0.846 0.615 CB 1.424 14 residues pruned to eliminate duplicates Z: 27 28.896 2.246 0.732 0.891 0.923 0.731 CA 1.134 27 residues pruned to eliminate duplicates Z: 8 5.692 2.224 -0.234 0.366 0.857 0.286 C 1.701 8 residues pruned to eliminate duplicates Z: 6 4.967 1.722 0.460 0.650 0.800 0.800 CB 0.960 Z: 7 9.699 2.197 -0.036 0.655 1.000 0.500 CB 1.618 9 residues pruned to eliminate duplicates Z: 16 22.257 2.288 0.644 0.895 1.000 0.933 CA 1.095 16 residues pruned to eliminate duplicates Z: 32 24.311 2.321 0.326 0.514 0.806 0.581 CA 1.734 32 residues pruned to eliminate duplicates Z: 21 20.875 2.154 0.680 0.888 0.750 0.450 CA 1.239 21 residues pruned to eliminate duplicates Z: 30 15.744 2.124 0.332 0.406 0.793 0.517 CA 1.438 30 residues pruned to eliminate duplicates Z: 15 8.459 2.167 -0.032 0.393 0.929 0.286 CA 1.300 15 residues pruned to eliminate duplicates Z: 6 2.348 1.720 0.549 0.424 0.600 0.600 CA 0.711 Z: 26 23.363 2.204 0.503 0.877 0.960 0.760 CA 1.067 26 residues pruned to eliminate duplicates Z: 9 6.755 1.777 -0.026 0.553 1.000 0.500 N 1.310 Z: 9 7.853 2.114 0.018 0.838 1.000 0.625 CB 0.964 9 residues pruned to eliminate duplicates Z: 32 34.544 2.274 0.760 0.660 0.871 0.484 CA 1.535 30 residues pruned to eliminate duplicates Z: 9 6.206 2.030 -0.168 0.459 0.875 0.625 C 1.548 9 residues pruned to eliminate duplicates Z: 23 30.425 2.268 0.725 0.874 0.818 0.318 CA 1.475 23 residues pruned to eliminate duplicates Z: 8 9.893 1.938 0.212 0.821 1.000 0.714 CA 1.205 8 residues pruned to eliminate duplicates Z: 17 19.099 2.326 0.337 0.856 0.812 0.438 CA 1.394 17 residues pruned to eliminate duplicates Z: 21 25.561 2.285 0.649 0.861 0.850 0.350 CA 1.311 21 residues pruned to eliminate duplicates Z: 15 23.369 2.290 0.408 0.897 1.000 0.857 CA 1.386 15 residues pruned to eliminate duplicates Z: 16 27.894 2.258 0.775 0.903 1.000 0.667 CA 1.280 16 residues pruned to eliminate duplicates Z: 13 14.546 2.450 0.086 0.566 0.833 0.500 CA 1.777 13 residues pruned to eliminate duplicates Z: 21 17.360 2.160 0.467 0.851 0.900 0.500 CA 1.007 21 residues pruned to eliminate duplicates Z: 9 10.417 1.999 0.355 0.890 0.750 0.375 CA 1.303 9 residues pruned to eliminate duplicates Z: 12 20.680 2.285 0.708 0.840 1.000 0.909 CA 1.192 12 residues pruned to eliminate duplicates Z: 6 10.026 1.983 0.220 0.751 1.000 1.000 C 1.482 6 residues pruned to eliminate duplicates Z: 13 10.815 2.344 0.125 0.419 0.917 0.667 CA 1.405 13 residues pruned to eliminate duplicates Z: 9 8.751 2.096 0.125 0.465 1.000 0.875 CA 1.360 9 residues pruned to eliminate duplicates Z: 8 6.805 1.796 0.361 0.263 1.000 0.571 N 1.378 8 residues pruned to eliminate duplicates Z: 8 13.297 2.038 0.561 0.603 0.857 0.714 N 1.670 8 residues pruned to eliminate duplicates Z: 35 21.041 2.257 0.225 0.505 0.853 0.529 CA 1.521 35 residues pruned to eliminate duplicates Z: 16 6.422 1.930 0.032 0.454 0.800 0.533 CB 1.092 14 residues pruned to eliminate duplicates Z: 9 2.796 1.436 0.080 0.384 0.750 0.625 CB 0.961 Z: 8 4.813 1.639 0.095 0.475 0.714 0.429 C 1.455 8 residues pruned to eliminate duplicates Z: 7 11.853 2.136 0.278 0.783 1.000 1.000 CA 1.381 6 residues pruned to eliminate duplicates Z: 31 20.252 2.251 0.067 0.564 0.900 0.567 CA 1.609 31 residues pruned to eliminate duplicates Z: 14 13.656 2.274 0.293 0.790 0.846 0.538 CB 1.180 14 residues pruned to eliminate duplicates Z: 24 10.845 1.889 0.103 0.454 0.870 0.565 CA 1.308 24 residues pruned to eliminate duplicates Z: 6 5.838 1.941 0.057 0.681 1.000 0.800 CA 1.078 6 residues pruned to eliminate duplicates Z: 6 4.847 1.725 0.232 0.785 0.800 0.800 CA 0.992 6 residues pruned to eliminate duplicates Z: 10 4.524 1.950 0.013 0.371 0.667 0.444 CB 1.314 10 residues pruned to eliminate duplicates Z: 29 14.465 2.353 0.185 0.489 0.857 0.571 CA 1.156 29 residues pruned to eliminate duplicates Z: 9 6.336 1.891 0.190 0.374 0.875 0.375 N 1.301 9 residues pruned to eliminate duplicates Z: 14 6.838 1.556 0.343 0.542 1.000 0.692 CB 0.871 10 residues pruned to eliminate duplicates Z: 9 6.959 1.706 0.415 0.338 1.000 0.500 CB 1.217 9 residues pruned to eliminate duplicates Z: 16 10.800 2.070 0.199 0.435 0.800 0.533 CB 1.502 17 residues pruned to eliminate duplicates Z: 29 22.421 2.249 0.197 0.745 0.893 0.536 CA 1.415 29 residues pruned to eliminate duplicates Z: 44 29.908 2.401 0.279 0.625 0.884 0.535 CA 1.495 44 residues pruned to eliminate duplicates Z: 22 25.403 2.281 0.473 0.884 1.000 0.714 CA 1.192 22 residues pruned to eliminate duplicates Z: 12 19.678 2.375 0.222 0.888 1.000 0.818 CA 1.472 12 residues pruned to eliminate duplicates Z: 8 8.727 1.909 0.781 0.799 0.857 0.571 CA 0.871 8 residues pruned to eliminate duplicates Z: 10 10.090 1.875 0.116 0.841 1.000 0.667 CA 1.198 10 residues pruned to eliminate duplicates Z: 14 10.160 1.998 0.343 0.485 0.923 0.462 CA 1.155 10 residues pruned to eliminate duplicates Z: 19 30.011 2.330 0.794 0.858 0.944 0.500 CA 1.319 19 residues pruned to eliminate duplicates Z: 14 9.485 2.290 0.229 0.408 0.615 0.308 CB 1.674 14 residues pruned to eliminate duplicates Z: 10 11.402 2.169 0.642 0.857 0.889 0.556 CA 0.885 10 residues pruned to eliminate duplicates Z: 19 14.320 2.410 -0.001 0.543 0.889 0.667 CA 1.514 19 residues pruned to eliminate duplicates Z: 21 22.009 2.259 0.461 0.791 0.850 0.350 CA 1.358 21 residues pruned to eliminate duplicates Z: 18 22.241 2.261 0.639 0.826 0.882 0.294 CA 1.244 18 residues pruned to eliminate duplicates Z: 20 25.997 2.266 0.763 0.794 0.842 0.474 CA 1.369 20 residues pruned to eliminate duplicates Z: 10 10.575 2.194 0.369 0.750 0.889 0.778 CA 1.057 10 residues pruned to eliminate duplicates 6 1.488 1.416 -0.208 0.299 1.000 0.600 CB 0.742 ? Z: 7 9.908 2.071 0.579 0.742 1.000 0.833 CA 0.996 7 residues pruned to eliminate duplicates Z: 11 11.422 1.944 0.232 0.557 1.000 0.500 CA 1.427 10 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 18 21.568 2.252 0.592 0.738 0.941 0.588 CA 1.252 18 residues pruned to eliminate duplicates Z: 19 26.007 2.417 0.692 0.778 0.889 0.556 CA 1.320 19 residues pruned to eliminate duplicates Z: 19 29.127 2.411 0.861 0.787 0.944 0.667 CA 1.258 19 residues pruned to eliminate duplicates Z: 20 32.205 2.356 0.835 0.753 0.895 0.526 CA 1.525 20 residues pruned to eliminate duplicates Z: 21 27.351 2.340 0.620 0.697 0.950 0.550 CA 1.418 21 residues pruned to eliminate duplicates Z: 31 31.134 2.261 0.667 0.727 0.933 0.567 CA 1.317 31 residues pruned to eliminate duplicates Z: 19 30.417 2.408 0.833 0.772 1.000 0.778 CA 1.277 19 residues pruned to eliminate duplicates Z: 21 23.595 2.312 0.667 0.688 0.850 0.700 CA 1.356 21 residues pruned to eliminate duplicates Z: 52 31.542 2.359 0.376 0.614 0.882 0.647 CA 1.384 52 residues pruned to eliminate duplicates Z: 18 22.816 2.322 0.651 0.649 0.882 0.529 CA 1.424 18 residues pruned to eliminate duplicates Z: 22 24.506 2.255 0.630 0.667 1.000 0.619 CA 1.247 22 residues pruned to eliminate duplicates Z: 20 23.822 2.337 0.668 0.729 0.895 0.474 CA 1.275 20 residues pruned to eliminate duplicates Z: 19 26.502 2.408 0.725 0.792 0.944 0.556 CA 1.232 19 residues pruned to eliminate duplicates Z: 24 21.676 2.319 0.688 0.748 0.783 0.435 CA 1.183 23 residues pruned to eliminate duplicates Z: 16 29.692 2.448 0.780 0.921 0.933 0.333 CA 1.327 16 residues pruned to eliminate duplicates Z: 21 27.027 2.289 0.610 0.714 0.950 0.350 CA 1.421 21 residues pruned to eliminate duplicates Z: 30 33.372 2.262 0.596 0.762 0.931 0.379 CA 1.461 30 residues pruned to eliminate duplicates Z: 49 31.014 2.427 0.339 0.660 0.854 0.479 CA 1.390 49 residues pruned to eliminate duplicates Z: 53 31.243 2.347 0.405 0.597 0.827 0.385 CA 1.447 53 residues pruned to eliminate duplicates Z: 26 30.275 2.297 0.928 0.886 0.920 0.680 CA 1.072 26 residues pruned to eliminate duplicates Z: 9 9.919 2.112 0.466 0.711 0.750 0.500 CA 1.247 9 residues pruned to eliminate duplicates Z: 42 30.838 2.391 0.323 0.642 0.902 0.561 CA 1.477 42 residues pruned to eliminate duplicates Z: 28 20.815 2.425 0.186 0.549 0.852 0.556 CA 1.559 28 residues pruned to eliminate duplicates Z: 30 21.547 2.389 0.337 0.490 0.897 0.517 CA 1.411 30 residues pruned to eliminate duplicates Z: 50 29.132 2.376 0.215 0.601 0.857 0.612 CA 1.527 50 residues pruned to eliminate duplicates Z: 50 36.264 2.416 0.492 0.643 0.837 0.490 CA 1.502 50 residues pruned to eliminate duplicates Z: 29 18.520 2.350 0.222 0.538 0.786 0.464 CA 1.495 29 residues pruned to eliminate duplicates Z: 44 26.401 2.377 0.148 0.628 0.907 0.558 CA 1.442 44 residues pruned to eliminate duplicates Z: 37 27.427 2.403 0.277 0.636 0.889 0.583 CA 1.476 37 residues pruned to eliminate duplicates Z: 24 16.722 2.303 0.131 0.549 0.870 0.565 CA 1.467 24 residues pruned to eliminate duplicates Z: 27 12.960 2.259 0.009 0.419 0.808 0.577 CA 1.501 27 residues pruned to eliminate duplicates Z: 26 16.301 2.171 0.068 0.525 0.840 0.520 CA 1.633 26 residues pruned to eliminate duplicates Z: 35 22.306 2.411 0.037 0.624 0.882 0.588 CA 1.544 35 residues pruned to eliminate duplicates Z: 35 24.129 2.364 0.127 0.648 0.912 0.647 CA 1.484 35 residues pruned to eliminate duplicates Z: 33 19.945 2.355 0.177 0.600 0.844 0.656 CA 1.371 33 residues pruned to eliminate duplicates Z: 32 22.186 2.339 0.309 0.525 0.806 0.419 CA 1.573 32 residues pruned to eliminate duplicates Z: 30 23.584 2.339 0.181 0.563 0.931 0.621 CA 1.603 30 residues pruned to eliminate duplicates Z: 31 18.279 2.379 0.140 0.541 0.800 0.500 CA 1.476 31 residues pruned to eliminate duplicates Z: 21 17.336 2.246 0.472 0.481 0.800 0.500 CA 1.493 21 residues pruned to eliminate duplicates Z: 29 14.745 2.198 0.130 0.448 0.857 0.607 CA 1.381 29 residues pruned to eliminate duplicates Z: 25 15.901 2.396 0.150 0.435 0.792 0.500 CA 1.591 25 residues pruned to eliminate duplicates Z: 33 25.928 2.349 0.283 0.596 0.906 0.656 CA 1.531 33 residues pruned to eliminate duplicates Z: 46 27.135 2.327 0.194 0.611 0.933 0.533 CA 1.403 46 residues pruned to eliminate duplicates Z: 39 24.083 2.306 0.267 0.609 0.921 0.474 CA 1.309 39 residues pruned to eliminate duplicates Z: 31 19.050 2.388 0.199 0.555 0.700 0.433 CA 1.645 31 residues pruned to eliminate duplicates Z: 36 27.041 2.406 0.283 0.638 0.886 0.571 CA 1.469 36 residues pruned to eliminate duplicates Z: 39 25.028 2.365 0.240 0.653 0.895 0.553 CA 1.342 39 residues pruned to eliminate duplicates Z: 22 22.833 2.346 0.419 0.812 0.905 0.524 CA 1.260 22 residues pruned to eliminate duplicates Z: 48 29.663 2.291 0.323 0.562 0.936 0.511 CA 1.436 48 residues pruned to eliminate duplicates Z: 50 29.267 2.290 0.304 0.605 0.878 0.490 CA 1.444 50 residues pruned to eliminate duplicates Z: 37 24.859 2.234 0.301 0.581 0.861 0.528 CA 1.531 37 residues pruned to eliminate duplicates Z: 36 28.938 2.405 0.418 0.655 0.857 0.514 CA 1.449 36 residues pruned to eliminate duplicates Z: 46 32.147 2.275 0.435 0.597 0.933 0.667 CA 1.434 40 residues pruned to eliminate duplicates Z: 21 27.683 2.309 0.763 0.890 0.800 0.550 CA 1.367 21 residues pruned to eliminate duplicates Z: 47 27.545 2.295 0.255 0.618 0.913 0.478 CA 1.381 47 residues pruned to eliminate duplicates Z: 45 34.648 2.400 0.426 0.632 0.864 0.432 CA 1.562 51 residues pruned to eliminate duplicates Z: 22 26.325 2.354 0.603 0.892 0.810 0.429 CA 1.352 22 residues pruned to eliminate duplicates Z: 45 32.569 2.374 0.375 0.643 0.932 0.455 CA 1.412 45 residues pruned to eliminate duplicates Z: 46 29.045 2.350 0.349 0.625 0.889 0.467 CA 1.366 46 residues pruned to eliminate duplicates Z: 27 24.054 2.185 0.593 0.595 0.808 0.423 CB 1.532 32 residues pruned to eliminate duplicates Z: 20 32.233 2.268 0.925 0.907 0.947 0.526 CA 1.271 20 residues pruned to eliminate duplicates Z: 45 37.315 2.423 0.459 0.643 0.909 0.477 CA 1.531 51 residues pruned to eliminate duplicates Z: 16 25.667 2.303 0.719 0.863 1.000 0.467 CA 1.228 16 residues pruned to eliminate duplicates Z: 47 31.725 2.336 0.359 0.611 0.870 0.543 CA 1.526 47 residues pruned to eliminate duplicates Z: 45 36.089 2.368 0.507 0.626 0.886 0.364 CA 1.528 44 residues pruned to eliminate duplicates Z: 7 10.005 2.092 0.697 0.552 1.000 0.500 CA 1.094 7 residues pruned to eliminate duplicates Z: 51 32.495 2.329 0.385 0.592 0.840 0.380 CA 1.552 51 residues pruned to eliminate duplicates Z: 46 36.478 2.344 0.500 0.635 0.911 0.467 CA 1.495 46 residues pruned to eliminate duplicates Z: 25 20.971 2.214 0.406 0.690 0.792 0.417 CA 1.459 25 residues pruned to eliminate duplicates 101 residues left after pruning, divided into chains as follows: A: 13 B: 14 C: 74 CC for partial structure against native data = 11.18 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.708, Connect. = 0.731 for dens.mod. cycle 1 = 0.300, Contrast = 0.746, Connect. = 0.733 for dens.mod. cycle 2 = 0.300, Contrast = 0.839, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.846, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.844, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.840, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.836, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.830, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.825, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.820, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1551 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 174 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 18.220 2.217 0.339 0.915 1.000 0.800 CA 1.120 B: 15 15.073 2.254 0.269 0.486 0.857 0.571 CB 1.666 C: 15 23.215 2.279 0.399 0.905 1.000 0.929 CA 1.385 16 residues pruned to eliminate duplicates D: 21 18.388 2.301 0.167 0.896 0.900 0.550 CA 1.219 E: 24 20.060 2.187 0.387 0.862 0.913 0.826 CA 1.109 15 residues pruned to eliminate duplicates F: 15 19.998 2.161 0.430 0.550 0.929 0.786 CA 1.774 G: 22 14.351 2.418 0.081 0.465 0.857 0.476 CA 1.448 5 residues pruned to eliminate duplicates H: 16 22.236 2.294 0.778 0.861 0.867 0.667 CA 1.193 14 residues pruned to eliminate duplicates I: 14 16.660 2.213 0.206 0.542 1.000 0.769 CB 1.662 15 residues pruned to eliminate duplicates J: 14 15.560 2.223 0.282 0.892 1.000 1.000 CA 1.088 14 residues pruned to eliminate duplicates K: 19 12.059 2.185 0.243 0.422 0.833 0.500 CA 1.363 19 residues pruned to eliminate duplicates L: 8 9.784 2.086 0.351 0.877 0.857 0.571 CA 1.111 6 residues pruned to eliminate duplicates M: 8 12.722 2.289 0.287 0.819 1.000 1.000 CA 1.237 8 residues pruned to eliminate duplicates N: 7 7.497 2.008 0.135 0.804 0.833 0.667 CA 1.237 7 residues pruned to eliminate duplicates O: 9 5.275 2.034 0.108 0.421 1.000 0.625 CB 0.898 P: 9 11.388 2.115 0.315 0.598 0.875 0.750 CB 1.507 9 residues pruned to eliminate duplicates Q: 17 13.611 2.320 0.156 0.518 1.000 0.500 CA 1.247 18 residues pruned to eliminate duplicates R: 44 26.776 2.307 0.321 0.599 0.907 0.581 CA 1.344 38 residues pruned to eliminate duplicates S: 26 14.760 2.137 0.228 0.436 0.760 0.520 CA 1.582 25 residues pruned to eliminate duplicates T: 12 7.330 1.981 0.178 0.405 1.000 0.364 CA 1.046 12 residues pruned to eliminate duplicates U: 17 20.605 2.213 0.660 0.906 1.000 0.750 CA 0.998 17 residues pruned to eliminate duplicates V: 21 13.343 2.151 0.169 0.531 0.950 0.650 CA 1.212 21 residues pruned to eliminate duplicates W: 12 15.754 2.060 1.093 0.841 0.818 0.545 CA 1.004 12 residues pruned to eliminate duplicates X: 9 15.279 2.250 0.454 0.862 0.875 0.500 CA 1.386 9 residues pruned to eliminate duplicates Y: 14 16.443 2.262 0.122 0.596 0.923 0.846 CA 1.776 14 residues pruned to eliminate duplicates Z: 12 10.099 2.084 0.166 0.834 1.000 0.818 CA 0.939 12 residues pruned to eliminate duplicates Z: 11 11.426 2.241 0.326 0.812 1.000 0.800 CA 0.927 11 residues pruned to eliminate duplicates Z: 17 17.062 2.272 0.133 0.863 0.875 0.750 CB 1.390 17 residues pruned to eliminate duplicates Z: 16 18.308 2.267 0.245 0.927 1.000 0.933 CA 1.173 16 residues pruned to eliminate duplicates Z: 22 12.781 2.198 0.120 0.867 0.810 0.571 CA 1.024 22 residues pruned to eliminate duplicates Z: 29 15.394 2.423 0.098 0.502 0.714 0.393 CA 1.528 29 residues pruned to eliminate duplicates Z: 17 10.181 2.072 0.061 0.386 0.812 0.375 CB 1.608 17 residues pruned to eliminate duplicates Z: 16 25.894 2.312 0.567 0.890 1.000 0.533 CB 1.328 16 residues pruned to eliminate duplicates Z: 26 26.731 2.222 0.634 0.904 0.960 0.520 CA 1.092 26 residues pruned to eliminate duplicates Z: 16 8.096 2.088 0.290 0.476 0.667 0.400 CA 1.193 16 residues pruned to eliminate duplicates Z: 16 16.287 2.315 0.176 0.891 0.933 0.800 CA 1.189 16 residues pruned to eliminate duplicates Z: 15 11.255 2.182 0.168 0.460 0.786 0.500 CB 1.566 15 residues pruned to eliminate duplicates Z: 16 24.036 2.269 0.612 0.928 1.000 0.600 CA 1.188 15 residues pruned to eliminate duplicates Z: 15 5.943 1.764 -0.105 0.448 0.857 0.500 CB 1.239 Z: 38 18.084 2.289 -0.037 0.653 0.892 0.514 CA 1.312 38 residues pruned to eliminate duplicates Z: 9 7.136 1.952 -0.096 0.566 0.875 0.750 CB 1.533 9 residues pruned to eliminate duplicates Z: 9 8.232 2.022 0.158 0.429 0.875 0.500 CB 1.529 7 residues pruned to eliminate duplicates Z: 15 19.741 2.237 0.245 0.882 1.000 0.857 CB 1.371 15 residues pruned to eliminate duplicates Z: 9 8.355 2.440 0.056 0.342 0.875 0.750 CA 1.555 6 residues pruned to eliminate duplicates Z: 18 22.766 2.265 0.652 0.877 0.941 0.529 CA 1.139 18 residues pruned to eliminate duplicates Z: 13 14.467 2.200 0.630 0.775 0.750 0.417 CA 1.218 18 residues pruned to eliminate duplicates 6 1.819 1.681 0.299 0.296 0.600 0.600 CB 0.780 ? Z: 21 20.307 2.276 0.409 0.895 0.800 0.450 CA 1.269 21 residues pruned to eliminate duplicates Z: 26 30.449 2.255 0.569 0.894 1.000 0.760 CA 1.235 26 residues pruned to eliminate duplicates Z: 9 11.709 1.917 1.033 0.781 0.750 0.625 CA 1.105 9 residues pruned to eliminate duplicates Z: 27 19.622 2.333 0.021 0.610 0.923 0.654 CA 1.577 27 residues pruned to eliminate duplicates Z: 12 7.366 2.173 0.059 0.465 0.727 0.545 CB 1.374 12 residues pruned to eliminate duplicates Z: 7 5.891 1.957 -0.040 0.868 1.000 0.667 CB 0.936 7 residues pruned to eliminate duplicates Z: 72 42.442 2.358 0.335 0.717 0.915 0.549 CA 1.437 70 residues pruned to eliminate duplicates Z: 20 25.915 2.389 0.517 0.931 0.895 0.789 CA 1.282 20 residues pruned to eliminate duplicates Z: 12 17.437 2.285 0.192 0.660 1.000 0.727 CA 1.664 12 residues pruned to eliminate duplicates Z: 7 7.986 1.977 0.272 0.575 0.833 0.833 CA 1.448 7 residues pruned to eliminate duplicates Z: 6 6.797 2.015 0.133 0.863 1.000 0.600 CA 0.977 6 residues pruned to eliminate duplicates Z: 6 4.624 1.514 0.585 0.656 1.000 0.600 CB 0.745 Z: 10 6.902 2.155 0.014 0.468 1.000 0.444 CB 1.087 10 residues pruned to eliminate duplicates Z: 16 17.199 2.150 0.258 0.849 1.000 0.733 CA 1.217 16 residues pruned to eliminate duplicates Z: 14 14.151 2.090 0.348 0.845 1.000 0.538 CB 1.035 14 residues pruned to eliminate duplicates Z: 11 13.130 2.450 0.056 0.598 1.000 0.700 CA 1.463 11 residues pruned to eliminate duplicates Z: 7 5.031 1.708 0.242 0.594 0.833 0.667 CB 1.061 6 residues pruned to eliminate duplicates Z: 16 13.864 1.985 0.287 0.552 0.933 0.600 CA 1.427 16 residues pruned to eliminate duplicates Z: 21 23.270 2.311 0.494 0.881 0.850 0.550 CA 1.283 21 residues pruned to eliminate duplicates Z: 15 14.598 2.216 0.203 0.524 0.929 0.571 CB 1.539 15 residues pruned to eliminate duplicates Z: 10 8.022 2.159 0.236 0.867 1.000 0.889 CA 0.733 10 residues pruned to eliminate duplicates Z: 7 2.978 1.783 0.025 0.186 0.833 0.667 CB 1.163 7 residues pruned to eliminate duplicates Z: 7 6.820 1.962 -0.134 0.650 1.000 0.667 CB 1.425 7 residues pruned to eliminate duplicates Z: 16 21.652 2.277 0.417 0.917 1.000 0.867 CA 1.223 17 residues pruned to eliminate duplicates Z: 20 16.622 2.041 0.395 0.458 0.895 0.632 N 1.562 20 residues pruned to eliminate duplicates Z: 15 12.295 2.166 0.264 0.568 0.786 0.643 N 1.431 15 residues pruned to eliminate duplicates Z: 6 2.387 1.437 0.599 0.297 0.600 0.600 O 0.972 Z: 8 4.028 1.634 0.079 0.355 0.714 0.286 CB 1.413 Z: 6 7.120 2.239 0.108 0.792 0.600 0.400 CA 1.657 6 residues pruned to eliminate duplicates Z: 7 5.619 1.853 0.114 0.299 1.000 0.500 N 1.391 8 residues pruned to eliminate duplicates Z: 38 19.133 2.355 0.058 0.565 0.811 0.568 CA 1.462 38 residues pruned to eliminate duplicates Z: 46 31.548 2.332 0.420 0.629 0.867 0.600 CA 1.451 46 residues pruned to eliminate duplicates Z: 6 4.052 1.832 -0.372 0.575 1.000 0.600 CB 1.465 Z: 7 4.085 1.549 -0.032 0.459 0.833 0.667 N 1.391 15 residues pruned to eliminate duplicates Z: 18 23.792 2.235 0.583 0.909 0.941 0.765 CA 1.230 18 residues pruned to eliminate duplicates Z: 16 7.915 1.886 0.106 0.451 0.933 0.533 CB 1.103 16 residues pruned to eliminate duplicates Z: 8 5.636 1.918 0.032 0.460 0.857 0.429 CB 1.308 8 residues pruned to eliminate duplicates Z: 12 12.565 2.216 0.058 0.577 0.909 0.636 N 1.650 12 residues pruned to eliminate duplicates Z: 21 16.320 2.044 0.306 0.769 0.900 0.700 CA 1.196 21 residues pruned to eliminate duplicates Z: 8 4.842 1.751 0.170 0.297 0.857 0.571 N 1.307 8 residues pruned to eliminate duplicates Z: 11 9.382 2.278 -0.073 0.532 1.000 0.500 CB 1.361 11 residues pruned to eliminate duplicates Z: 12 8.866 2.194 0.508 0.860 0.545 0.273 CA 1.089 12 residues pruned to eliminate duplicates Z: 11 14.639 2.120 0.702 0.812 1.000 0.900 CA 0.978 11 residues pruned to eliminate duplicates Z: 11 14.768 2.221 0.167 0.613 0.900 0.700 CA 1.799 11 residues pruned to eliminate duplicates Z: 14 14.577 2.158 0.156 0.589 0.923 0.692 CA 1.611 14 residues pruned to eliminate duplicates Z: 16 18.976 2.036 0.463 0.547 1.000 0.733 CA 1.571 16 residues pruned to eliminate duplicates Z: 13 14.650 2.252 0.504 0.871 0.833 0.667 CA 1.092 13 residues pruned to eliminate duplicates Z: 8 7.961 1.865 0.068 0.513 1.000 0.571 CA 1.491 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 17 15.199 2.087 0.258 0.431 0.938 0.750 N 1.658 17 residues pruned to eliminate duplicates Z: 11 10.692 2.193 -0.117 0.525 1.000 0.800 CA 1.702 11 residues pruned to eliminate duplicates Z: 13 13.118 2.212 0.144 0.515 1.000 0.750 CA 1.475 13 residues pruned to eliminate duplicates Z: 15 15.351 2.200 0.159 0.548 0.929 0.714 CA 1.654 15 residues pruned to eliminate duplicates Z: 16 15.041 2.091 0.207 0.516 0.933 0.733 CA 1.622 16 residues pruned to eliminate duplicates Z: 15 17.021 2.183 0.287 0.527 1.000 0.714 CA 1.577 15 residues pruned to eliminate duplicates Z: 10 12.401 2.278 0.141 0.464 1.000 0.667 CB 1.649 10 residues pruned to eliminate duplicates Z: 9 16.005 2.383 0.019 0.689 1.000 0.750 CA 1.961 9 residues pruned to eliminate duplicates Z: 15 15.771 2.182 0.294 0.534 0.929 0.786 CA 1.556 15 residues pruned to eliminate duplicates Z: 6 5.033 1.639 0.435 0.248 1.000 0.600 CA 1.279 6 residues pruned to eliminate duplicates Z: 17 12.169 2.123 0.184 0.414 0.938 0.625 CB 1.413 15 residues pruned to eliminate duplicates Z: 7 3.446 1.223 0.858 0.340 0.833 0.500 N 0.884 7 residues pruned to eliminate duplicates Z: 18 12.242 2.124 0.150 0.418 0.882 0.529 CB 1.501 18 residues pruned to eliminate duplicates Z: 16 10.811 2.211 0.167 0.416 0.800 0.400 CB 1.477 16 residues pruned to eliminate duplicates Z: 19 11.767 1.977 0.401 0.397 0.722 0.278 CA 1.545 19 residues pruned to eliminate duplicates Z: 17 13.292 2.192 0.178 0.456 0.875 0.438 CB 1.538 17 residues pruned to eliminate duplicates Z: 16 13.742 2.182 0.256 0.471 0.867 0.600 CB 1.539 16 residues pruned to eliminate duplicates Z: 16 12.167 2.259 0.191 0.429 0.867 0.467 CB 1.450 16 residues pruned to eliminate duplicates Z: 18 10.023 2.091 0.029 0.385 0.824 0.471 CB 1.550 18 residues pruned to eliminate duplicates Z: 15 13.214 2.297 0.174 0.466 0.857 0.429 CB 1.581 15 residues pruned to eliminate duplicates Z: 20 24.138 2.388 0.740 0.732 0.789 0.684 CA 1.370 20 residues pruned to eliminate duplicates Z: 22 24.372 2.312 0.402 0.715 0.905 0.667 CA 1.493 18 residues pruned to eliminate duplicates Z: 17 21.442 2.229 0.367 0.765 1.000 0.625 CA 1.391 19 residues pruned to eliminate duplicates Z: 17 27.280 2.376 0.626 0.828 1.000 0.625 CA 1.329 17 residues pruned to eliminate duplicates Z: 22 21.529 2.278 0.329 0.666 0.905 0.619 CA 1.470 19 residues pruned to eliminate duplicates Z: 15 20.380 2.379 0.419 0.886 0.929 0.786 CA 1.253 15 residues pruned to eliminate duplicates Z: 22 27.539 2.290 0.531 0.674 0.952 0.429 CA 1.533 22 residues pruned to eliminate duplicates Z: 25 24.469 2.312 0.395 0.866 0.917 0.542 CA 1.237 25 residues pruned to eliminate duplicates Z: 21 31.824 2.358 0.837 0.715 0.900 0.650 CA 1.503 22 residues pruned to eliminate duplicates Z: 26 28.793 2.283 0.413 0.912 1.000 0.600 CA 1.265 26 residues pruned to eliminate duplicates Z: 19 23.513 2.383 0.803 0.619 0.833 0.500 CA 1.383 19 residues pruned to eliminate duplicates Z: 20 21.578 2.341 0.519 0.678 0.789 0.526 CA 1.497 20 residues pruned to eliminate duplicates Z: 20 32.102 2.396 0.741 0.753 0.947 0.579 CA 1.487 21 residues pruned to eliminate duplicates Z: 17 27.224 2.299 0.573 0.936 1.000 0.688 CA 1.311 17 residues pruned to eliminate duplicates Z: 22 26.645 2.205 0.734 0.668 1.000 0.524 CA 1.302 22 residues pruned to eliminate duplicates Z: 22 26.706 2.291 0.595 0.685 0.905 0.619 CA 1.488 22 residues pruned to eliminate duplicates Z: 21 28.066 2.358 0.590 0.704 0.950 0.650 CA 1.462 20 residues pruned to eliminate duplicates Z: 17 21.463 2.245 0.520 0.894 1.000 0.750 CA 1.128 17 residues pruned to eliminate duplicates Z: 23 25.249 2.287 0.703 0.689 0.864 0.500 CA 1.346 23 residues pruned to eliminate duplicates Z: 41 28.465 2.353 0.465 0.654 0.850 0.500 CA 1.331 41 residues pruned to eliminate duplicates Z: 30 27.224 2.323 0.521 0.752 0.897 0.517 CA 1.275 31 residues pruned to eliminate duplicates Z: 25 25.624 2.256 0.670 0.853 0.917 0.542 CA 1.120 25 residues pruned to eliminate duplicates Z: 40 22.758 2.403 0.190 0.601 0.872 0.436 CA 1.327 40 residues pruned to eliminate duplicates Z: 30 17.086 2.381 0.091 0.580 0.828 0.483 CA 1.368 30 residues pruned to eliminate duplicates Z: 8 7.581 2.094 0.177 0.650 0.857 0.286 CA 1.179 8 residues pruned to eliminate duplicates Z: 28 18.709 2.414 0.147 0.521 0.852 0.481 CA 1.495 28 residues pruned to eliminate duplicates Z: 25 18.211 2.396 0.213 0.546 0.792 0.417 CA 1.544 25 residues pruned to eliminate duplicates Z: 37 21.519 2.364 0.175 0.622 0.806 0.389 CA 1.427 37 residues pruned to eliminate duplicates Z: 32 19.418 2.375 0.162 0.562 0.774 0.419 CA 1.537 32 residues pruned to eliminate duplicates Z: 28 13.025 2.338 0.099 0.508 0.741 0.444 CA 1.307 28 residues pruned to eliminate duplicates Z: 26 17.462 2.431 0.110 0.524 0.840 0.480 CA 1.505 26 residues pruned to eliminate duplicates Z: 45 31.106 2.398 0.360 0.635 0.886 0.614 CA 1.429 45 residues pruned to eliminate duplicates Z: 21 22.018 2.351 0.401 0.790 0.850 0.600 CA 1.364 21 residues pruned to eliminate duplicates Z: 29 22.216 2.339 0.266 0.503 0.929 0.571 CA 1.522 29 residues pruned to eliminate duplicates Z: 20 18.282 2.400 0.158 0.721 0.895 0.579 CA 1.381 20 residues pruned to eliminate duplicates Z: 41 25.555 2.336 0.138 0.629 0.950 0.675 CA 1.416 41 residues pruned to eliminate duplicates Z: 39 24.522 2.312 0.328 0.628 0.947 0.605 CA 1.213 39 residues pruned to eliminate duplicates Z: 46 30.721 2.284 0.307 0.588 0.911 0.533 CA 1.547 41 residues pruned to eliminate duplicates Z: 22 18.724 2.240 0.220 0.859 0.905 0.619 CA 1.216 22 residues pruned to eliminate duplicates Z: 45 31.239 2.399 0.336 0.621 0.886 0.455 CA 1.479 50 residues pruned to eliminate duplicates Z: 16 23.392 2.304 0.413 0.888 1.000 0.467 CA 1.337 16 residues pruned to eliminate duplicates Z: 31 23.399 2.266 0.448 0.634 0.867 0.500 CA 1.325 30 residues pruned to eliminate duplicates Z: 24 23.806 2.206 0.608 0.879 0.826 0.478 CA 1.229 24 residues pruned to eliminate duplicates Z: 43 30.581 2.293 0.337 0.674 0.905 0.429 CA 1.449 43 residues pruned to eliminate duplicates Z: 48 27.872 2.303 0.302 0.612 0.915 0.532 CA 1.333 48 residues pruned to eliminate duplicates Z: 43 28.947 2.353 0.321 0.587 0.929 0.548 CA 1.423 17 residues pruned to eliminate duplicates Z: 21 30.960 2.402 0.707 0.890 0.850 0.400 CA 1.428 21 residues pruned to eliminate duplicates Z: 27 28.991 2.322 0.508 0.720 0.885 0.500 CA 1.505 27 residues pruned to eliminate duplicates Z: 47 30.680 2.299 0.420 0.597 0.891 0.413 CA 1.417 47 residues pruned to eliminate duplicates Z: 22 21.206 2.192 0.622 0.612 0.905 0.381 CA 1.293 22 residues pruned to eliminate duplicates Z: 34 28.742 2.231 0.494 0.596 0.909 0.424 CB 1.506 34 residues pruned to eliminate duplicates Z: 20 23.821 2.369 0.633 0.713 0.895 0.421 CA 1.301 20 residues pruned to eliminate duplicates Z: 48 22.699 2.213 0.367 0.529 0.766 0.340 CA 1.389 48 residues pruned to eliminate duplicates Z: 46 27.556 2.311 0.279 0.599 0.911 0.356 CA 1.388 46 residues pruned to eliminate duplicates Z: 25 25.266 2.262 0.546 0.713 0.875 0.333 CA 1.389 25 residues pruned to eliminate duplicates Z: 32 22.753 2.267 0.460 0.611 0.806 0.355 CA 1.377 32 residues pruned to eliminate duplicates Z: 20 19.029 2.312 0.406 0.712 0.895 0.368 CA 1.239 20 residues pruned to eliminate duplicates Z: 47 29.839 2.320 0.325 0.582 0.913 0.478 CA 1.448 47 residues pruned to eliminate duplicates Z: 49 29.122 2.320 0.319 0.581 0.875 0.458 CA 1.452 49 residues pruned to eliminate duplicates 103 residues left after pruning, divided into chains as follows: A: 28 B: 75 CC for partial structure against native data = 11.32 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.710, Connect. = 0.732 for dens.mod. cycle 1 = 0.300, Contrast = 0.745, Connect. = 0.733 for dens.mod. cycle 2 = 0.300, Contrast = 0.838, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.845, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.842, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.839, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.834, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.829, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.824, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.819, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1532 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 171 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 14.662 2.225 0.177 0.842 0.923 0.769 CA 1.254 B: 7 8.578 1.949 0.311 0.615 0.833 0.500 CB 1.475 C: 13 15.699 2.191 0.232 0.880 0.917 0.833 CA 1.327 14 residues pruned to eliminate duplicates D: 13 22.376 2.392 0.317 0.913 1.000 0.917 CA 1.451 13 residues pruned to eliminate duplicates E: 14 14.522 2.201 0.275 0.526 0.923 0.308 CB 1.517 6 residues pruned to eliminate duplicates F: 16 23.530 2.195 0.477 0.889 0.933 0.733 CA 1.446 14 residues pruned to eliminate duplicates G: 15 12.772 2.105 0.272 0.917 1.000 0.929 CA 0.899 15 residues pruned to eliminate duplicates H: 17 17.494 2.191 0.144 0.499 1.000 0.688 CA 1.745 I: 14 18.237 2.263 0.188 0.921 1.000 1.000 CA 1.325 14 residues pruned to eliminate duplicates J: 17 17.171 2.354 0.083 0.898 0.875 0.500 CA 1.376 K: 17 13.668 2.085 0.205 0.468 0.938 0.562 CB 1.498 17 residues pruned to eliminate duplicates L: 20 15.678 2.431 0.083 0.509 0.947 0.526 CA 1.429 M: 52 27.754 2.359 0.237 0.612 0.843 0.549 CA 1.421 37 residues pruned to eliminate duplicates N: 36 24.351 2.386 0.236 0.633 0.886 0.486 CA 1.390 36 residues pruned to eliminate duplicates O: 15 20.125 2.302 0.295 0.899 0.929 0.857 CA 1.388 15 residues pruned to eliminate duplicates P: 7 5.846 1.925 0.067 0.866 0.667 0.667 CB 1.276 7 residues pruned to eliminate duplicates Q: 7 9.696 2.093 0.053 0.859 1.000 0.833 CA 1.322 6 residues pruned to eliminate duplicates R: 7 3.792 2.020 0.094 0.386 0.500 0.500 C 1.581 S: 30 22.904 2.279 0.243 0.485 0.897 0.586 CB 1.700 32 residues pruned to eliminate duplicates T: 23 20.081 2.260 0.216 0.510 0.864 0.545 CA 1.786 23 residues pruned to eliminate duplicates U: 29 21.708 2.306 0.267 0.488 0.857 0.393 CA 1.658 30 residues pruned to eliminate duplicates V: 21 14.361 2.276 0.031 0.567 0.850 0.500 CA 1.509 21 residues pruned to eliminate duplicates W: 12 10.357 2.096 0.158 0.548 1.000 0.455 CA 1.227 12 residues pruned to eliminate duplicates X: 34 27.822 2.408 0.326 0.645 0.909 0.485 CA 1.457 34 residues pruned to eliminate duplicates Y: 17 23.382 2.181 0.497 0.889 1.000 0.625 CA 1.289 17 residues pruned to eliminate duplicates Z: 14 6.679 2.142 0.047 0.446 0.692 0.231 CB 1.261 14 residues pruned to eliminate duplicates Z: 17 10.863 2.032 0.351 0.389 0.812 0.500 CB 1.370 15 residues pruned to eliminate duplicates Z: 17 13.617 2.314 0.256 0.906 0.750 0.438 CA 1.111 17 residues pruned to eliminate duplicates Z: 45 19.359 2.262 0.161 0.446 0.841 0.386 CA 1.398 45 residues pruned to eliminate duplicates Z: 14 11.850 2.159 0.259 0.414 0.923 0.538 CB 1.433 14 residues pruned to eliminate duplicates Z: 15 14.875 2.239 0.154 0.891 1.000 0.786 CA 1.106 15 residues pruned to eliminate duplicates Z: 14 10.280 2.295 0.119 0.564 0.923 0.615 CA 1.131 14 residues pruned to eliminate duplicates Z: 12 14.444 2.092 0.391 0.808 0.909 0.727 CA 1.258 11 residues pruned to eliminate duplicates Z: 15 10.938 2.229 0.331 0.538 0.857 0.500 CA 1.108 15 residues pruned to eliminate duplicates Z: 14 14.153 2.190 0.044 0.585 1.000 0.846 CA 1.581 14 residues pruned to eliminate duplicates Z: 24 11.609 2.187 0.158 0.517 0.870 0.478 CA 1.081 24 residues pruned to eliminate duplicates Z: 19 18.657 2.291 0.452 0.874 0.833 0.500 CA 1.155 19 residues pruned to eliminate duplicates Z: 7 7.165 2.036 0.206 0.779 0.833 0.667 CA 1.118 7 residues pruned to eliminate duplicates Z: 12 7.293 2.019 0.255 0.513 0.909 0.636 CB 0.942 Z: 6 3.853 1.873 -0.108 0.724 0.600 0.400 CA 1.405 6 residues pruned to eliminate duplicates Z: 18 22.846 2.276 0.398 0.893 0.941 0.706 CA 1.328 18 residues pruned to eliminate duplicates Z: 16 19.796 2.054 0.584 0.882 1.000 0.733 CB 1.137 16 residues pruned to eliminate duplicates Z: 13 13.655 2.109 0.706 0.899 1.000 0.667 CA 0.783 13 residues pruned to eliminate duplicates Z: 12 5.959 1.840 -0.129 0.296 1.000 0.636 CB 1.408 17 residues pruned to eliminate duplicates Z: 11 12.681 2.270 -0.084 0.871 1.000 0.700 CB 1.406 11 residues pruned to eliminate duplicates Z: 6 2.382 1.896 -0.414 0.493 0.800 0.600 CB 1.205 Z: 6 6.101 1.962 -0.001 0.458 1.000 0.600 N 1.454 4 residues pruned to eliminate duplicates Z: 20 29.697 2.288 0.786 0.823 0.947 0.579 CA 1.330 16 residues pruned to eliminate duplicates Z: 10 12.403 2.242 0.214 0.882 1.000 1.000 CA 1.099 10 residues pruned to eliminate duplicates Z: 12 5.842 1.764 0.145 0.420 0.818 0.545 CB 1.159 Z: 9 4.562 1.659 -0.035 0.585 1.000 0.500 N 0.929 9 residues pruned to eliminate duplicates Z: 7 7.755 1.825 0.181 0.785 0.833 0.500 CA 1.372 7 residues pruned to eliminate duplicates Z: 16 20.271 2.189 0.497 0.893 0.933 0.867 CA 1.228 16 residues pruned to eliminate duplicates Z: 30 20.697 2.189 0.361 0.431 0.897 0.586 CA 1.546 30 residues pruned to eliminate duplicates Z: 13 9.833 1.782 0.271 0.521 0.917 0.667 CB 1.339 12 residues pruned to eliminate duplicates Z: 22 13.629 2.306 0.153 0.405 0.905 0.381 CA 1.367 22 residues pruned to eliminate duplicates Z: 16 13.725 2.096 0.252 0.449 0.933 0.533 CB 1.524 16 residues pruned to eliminate duplicates Z: 13 5.153 1.786 0.198 0.483 0.833 0.417 CB 0.848 13 residues pruned to eliminate duplicates Z: 14 22.934 2.281 0.702 0.912 0.846 0.692 CA 1.371 14 residues pruned to eliminate duplicates Z: 22 17.063 2.216 0.380 0.873 0.762 0.524 CA 1.164 22 residues pruned to eliminate duplicates Z: 20 17.905 2.165 0.258 0.877 0.895 0.684 CA 1.225 20 residues pruned to eliminate duplicates Z: 37 30.879 2.303 0.332 0.731 0.944 0.500 CA 1.444 35 residues pruned to eliminate duplicates Z: 17 6.743 1.912 0.005 0.383 0.688 0.438 N 1.446 17 residues pruned to eliminate duplicates Z: 15 32.340 2.385 0.776 0.915 0.929 0.571 CA 1.552 15 residues pruned to eliminate duplicates Z: 16 14.770 2.228 0.350 0.887 0.933 0.733 CA 0.979 16 residues pruned to eliminate duplicates Z: 37 22.925 2.350 0.291 0.615 0.833 0.472 CA 1.356 37 residues pruned to eliminate duplicates Z: 11 6.939 2.093 0.159 0.782 0.700 0.500 CA 1.008 11 residues pruned to eliminate duplicates Z: 12 6.661 2.029 -0.113 0.323 0.909 0.727 CA 1.491 12 residues pruned to eliminate duplicates Z: 11 6.532 1.708 0.162 0.600 0.800 0.600 CA 1.182 Z: 35 23.152 2.358 0.186 0.639 0.912 0.471 CA 1.366 35 residues pruned to eliminate duplicates Z: 7 6.690 1.809 0.289 0.674 1.000 1.000 CA 0.998 7 residues pruned to eliminate duplicates Z: 10 7.300 1.861 0.035 0.589 1.000 0.667 CB 1.160 14 residues pruned to eliminate duplicates Z: 7 6.696 1.963 0.027 0.716 0.833 0.667 CA 1.339 7 residues pruned to eliminate duplicates Z: 16 6.316 1.832 0.096 0.324 0.867 0.467 CB 1.138 16 residues pruned to eliminate duplicates Z: 39 27.759 2.287 0.384 0.655 0.868 0.579 CA 1.418 39 residues pruned to eliminate duplicates Z: 27 30.845 2.176 0.676 0.898 0.962 0.577 CA 1.234 27 residues pruned to eliminate duplicates Z: 12 5.599 1.838 0.059 0.425 0.909 0.727 CB 1.032 6 residues pruned to eliminate duplicates Z: 14 4.328 1.847 -0.004 0.276 0.692 0.538 CB 1.215 14 residues pruned to eliminate duplicates Z: 8 8.732 1.886 0.259 0.776 1.000 0.571 CA 1.090 8 residues pruned to eliminate duplicates Z: 6 3.056 1.427 0.802 0.337 0.600 0.400 C 1.059 6 residues pruned to eliminate duplicates Z: 12 10.131 2.288 0.135 0.463 0.909 0.455 CB 1.345 12 residues pruned to eliminate duplicates Z: 7 2.224 1.742 0.201 0.247 0.500 0.333 CB 1.163 5 residues pruned to eliminate duplicates Z: 29 16.644 2.261 0.249 0.501 0.821 0.500 CA 1.354 29 residues pruned to eliminate duplicates Z: 16 12.690 2.021 0.276 0.550 0.933 0.667 CA 1.295 16 residues pruned to eliminate duplicates Z: 6 8.761 2.163 0.117 0.789 0.800 0.400 CA 1.572 6 residues pruned to eliminate duplicates Z: 15 12.494 2.187 0.288 0.475 0.786 0.643 N 1.547 15 residues pruned to eliminate duplicates Z: 16 8.860 1.974 -0.001 0.463 0.867 0.333 CB 1.391 16 residues pruned to eliminate duplicates Z: 8 3.261 1.754 0.070 0.286 0.857 0.286 CB 0.975 8 residues pruned to eliminate duplicates Z: 11 4.926 2.256 -0.131 0.385 0.800 0.500 CA 1.122 11 residues pruned to eliminate duplicates Z: 23 12.319 2.098 0.258 0.494 0.909 0.636 CA 1.102 23 residues pruned to eliminate duplicates Z: 15 16.613 2.405 0.227 0.527 0.929 0.714 CA 1.578 15 residues pruned to eliminate duplicates Z: 11 19.342 2.013 0.811 0.686 1.000 0.800 CA 1.414 11 residues pruned to eliminate duplicates Z: 29 17.606 2.111 0.058 0.497 0.893 0.607 CB 1.672 29 residues pruned to eliminate duplicates Z: 8 4.060 1.713 0.393 0.439 0.857 0.714 CB 0.800 8 residues pruned to eliminate duplicates Z: 15 9.382 2.083 0.138 0.449 0.786 0.714 CA 1.419 15 residues pruned to eliminate duplicates Z: 15 15.042 2.240 0.124 0.844 0.857 0.643 CA 1.386 15 residues pruned to eliminate duplicates Z: 27 19.485 2.185 0.242 0.525 0.846 0.538 CA 1.623 27 residues pruned to eliminate duplicates Z: 28 14.329 2.133 0.240 0.392 0.815 0.481 CA 1.434 28 residues pruned to eliminate duplicates Z: 37 24.171 2.264 0.355 0.646 0.806 0.417 CA 1.423 37 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.505 1.854 0.252 0.380 0.800 0.600 CA 1.233 6 residues pruned to eliminate duplicates Z: 16 16.203 2.233 0.224 0.520 0.933 0.667 CA 1.608 27 residues pruned to eliminate duplicates Z: 16 17.478 2.219 0.246 0.518 0.933 0.667 CA 1.719 15 residues pruned to eliminate duplicates Z: 6 3.471 1.927 0.542 0.372 0.800 0.800 CA 0.748 6 residues pruned to eliminate duplicates Z: 14 15.745 2.382 0.222 0.565 0.923 0.692 CA 1.527 14 residues pruned to eliminate duplicates Z: 30 20.692 2.333 0.209 0.481 0.828 0.517 CA 1.678 30 residues pruned to eliminate duplicates Z: 15 16.380 2.298 0.212 0.551 0.929 0.714 CA 1.611 15 residues pruned to eliminate duplicates Z: 31 17.679 2.219 0.165 0.401 0.833 0.467 CB 1.663 31 residues pruned to eliminate duplicates Z: 31 18.453 2.243 0.174 0.456 0.800 0.500 CA 1.672 31 residues pruned to eliminate duplicates Z: 30 16.685 2.193 0.196 0.375 0.828 0.310 CB 1.630 30 residues pruned to eliminate duplicates Z: 16 11.059 2.264 0.357 0.433 0.733 0.467 CB 1.359 16 residues pruned to eliminate duplicates Z: 27 15.978 2.181 0.187 0.432 0.769 0.538 CB 1.688 27 residues pruned to eliminate duplicates Z: 14 13.160 2.229 0.177 0.448 0.923 0.538 CB 1.590 14 residues pruned to eliminate duplicates Z: 13 10.423 2.106 0.253 0.426 0.833 0.417 CB 1.478 13 residues pruned to eliminate duplicates Z: 17 14.039 2.180 0.297 0.367 0.938 0.438 CB 1.527 17 residues pruned to eliminate duplicates Z: 15 13.376 2.306 0.176 0.454 0.857 0.500 CB 1.613 15 residues pruned to eliminate duplicates Z: 23 13.979 2.115 0.341 0.493 0.818 0.455 CB 1.294 23 residues pruned to eliminate duplicates Z: 17 12.139 2.143 0.269 0.408 0.875 0.375 CB 1.405 17 residues pruned to eliminate duplicates Z: 14 13.796 2.289 0.269 0.442 0.846 0.538 CB 1.653 14 residues pruned to eliminate duplicates Z: 16 13.466 2.257 0.316 0.441 0.800 0.533 CB 1.554 16 residues pruned to eliminate duplicates Z: 15 15.939 2.299 0.233 0.496 0.929 0.429 CB 1.624 15 residues pruned to eliminate duplicates Z: 16 13.079 2.277 0.313 0.411 0.800 0.333 CB 1.550 16 residues pruned to eliminate duplicates Z: 15 12.446 2.164 0.288 0.417 0.857 0.500 N 1.517 15 residues pruned to eliminate duplicates Z: 19 24.334 2.416 0.683 0.639 0.778 0.556 CA 1.592 19 residues pruned to eliminate duplicates Z: 20 21.361 2.323 0.473 0.587 0.842 0.526 CA 1.566 19 residues pruned to eliminate duplicates Z: 18 23.549 2.232 0.571 0.749 0.941 0.529 CA 1.386 18 residues pruned to eliminate duplicates Z: 21 22.698 2.221 0.508 0.580 0.950 0.450 CA 1.477 21 residues pruned to eliminate duplicates Z: 20 21.144 2.298 0.485 0.600 0.895 0.632 CB 1.444 20 residues pruned to eliminate duplicates Z: 21 30.274 2.337 0.741 0.695 0.950 0.650 CA 1.466 21 residues pruned to eliminate duplicates Z: 22 24.724 2.291 0.490 0.663 0.952 0.619 CA 1.428 22 residues pruned to eliminate duplicates Z: 21 26.624 2.345 0.536 0.705 0.950 0.600 CA 1.443 21 residues pruned to eliminate duplicates Z: 20 23.791 2.339 0.529 0.596 0.895 0.526 CB 1.557 20 residues pruned to eliminate duplicates Z: 21 22.851 2.268 0.575 0.666 0.900 0.600 CA 1.362 21 residues pruned to eliminate duplicates Z: 21 29.249 2.307 0.646 0.661 0.950 0.700 CA 1.562 21 residues pruned to eliminate duplicates Z: 66 42.221 2.366 0.414 0.703 0.938 0.662 CA 1.386 66 residues pruned to eliminate duplicates Z: 17 24.353 2.270 0.641 0.918 1.000 0.500 CA 1.152 17 residues pruned to eliminate duplicates Z: 19 21.941 2.371 0.386 0.636 0.889 0.444 CA 1.558 19 residues pruned to eliminate duplicates Z: 14 23.413 2.380 0.851 0.920 0.769 0.308 CA 1.349 14 residues pruned to eliminate duplicates Z: 21 23.187 2.333 0.454 0.706 0.800 0.500 CA 1.584 21 residues pruned to eliminate duplicates Z: 20 29.138 2.390 0.555 0.742 1.000 0.526 CA 1.448 20 residues pruned to eliminate duplicates Z: 21 29.377 2.358 0.651 0.715 1.000 0.450 CA 1.390 21 residues pruned to eliminate duplicates Z: 14 14.810 2.045 0.890 0.851 1.000 0.769 CA 0.786 14 residues pruned to eliminate duplicates Z: 9 6.987 2.173 0.157 0.763 1.000 0.500 CA 0.779 9 residues pruned to eliminate duplicates Z: 10 3.218 2.053 0.014 0.692 0.667 0.444 CA 0.649 10 residues pruned to eliminate duplicates Z: 32 28.220 2.263 0.534 0.708 0.903 0.581 CA 1.339 32 residues pruned to eliminate duplicates Z: 10 7.297 2.001 0.029 0.703 0.889 0.333 CA 1.104 10 residues pruned to eliminate duplicates Z: 28 16.829 2.360 0.145 0.521 0.852 0.407 CA 1.378 28 residues pruned to eliminate duplicates Z: 9 9.736 1.978 0.274 0.678 0.750 0.125 CA 1.545 9 residues pruned to eliminate duplicates Z: 8 3.807 1.889 -0.250 0.463 0.714 0.286 CA 1.477 8 residues pruned to eliminate duplicates Z: 36 16.716 2.247 0.139 0.492 0.800 0.486 CA 1.391 36 residues pruned to eliminate duplicates Z: 55 28.063 2.312 0.232 0.607 0.907 0.519 CA 1.334 55 residues pruned to eliminate duplicates Z: 43 25.026 2.340 0.183 0.657 0.833 0.571 CA 1.447 43 residues pruned to eliminate duplicates Z: 31 14.440 2.229 0.159 0.493 0.667 0.500 CA 1.542 31 residues pruned to eliminate duplicates Z: 40 22.966 2.304 0.176 0.591 0.897 0.590 CA 1.386 40 residues pruned to eliminate duplicates Z: 23 20.038 2.443 0.233 0.476 0.909 0.455 CA 1.599 23 residues pruned to eliminate duplicates Z: 27 14.664 2.219 0.423 0.402 0.769 0.462 CA 1.312 27 residues pruned to eliminate duplicates Z: 44 24.758 2.298 0.244 0.593 0.860 0.535 CA 1.404 45 residues pruned to eliminate duplicates Z: 6 5.801 1.957 0.631 0.317 0.800 0.600 CA 1.245 6 residues pruned to eliminate duplicates Z: 20 15.066 2.455 0.185 0.495 0.895 0.526 CA 1.334 20 residues pruned to eliminate duplicates Z: 36 29.578 2.427 0.226 0.663 0.971 0.514 CA 1.488 36 residues pruned to eliminate duplicates Z: 23 17.063 2.389 0.263 0.471 0.818 0.409 CA 1.517 23 residues pruned to eliminate duplicates Z: 24 18.959 2.346 0.252 0.468 0.957 0.522 CA 1.452 24 residues pruned to eliminate duplicates Z: 38 26.881 2.386 0.302 0.648 0.892 0.514 CA 1.389 38 residues pruned to eliminate duplicates Z: 25 20.962 2.352 0.250 0.525 0.875 0.417 CA 1.622 25 residues pruned to eliminate duplicates Z: 27 14.310 2.217 0.200 0.388 0.808 0.269 CA 1.471 27 residues pruned to eliminate duplicates Z: 39 28.265 2.358 0.353 0.630 0.895 0.553 CA 1.422 39 residues pruned to eliminate duplicates Z: 30 15.171 2.325 0.234 0.542 0.724 0.448 CA 1.302 30 residues pruned to eliminate duplicates Z: 22 15.922 2.402 0.135 0.500 0.905 0.524 CA 1.410 22 residues pruned to eliminate duplicates Z: 35 22.862 2.429 0.217 0.659 0.853 0.529 CA 1.342 35 residues pruned to eliminate duplicates Z: 17 14.052 2.384 -0.056 0.759 0.875 0.500 CA 1.417 17 residues pruned to eliminate duplicates Z: 44 23.835 2.334 0.198 0.652 0.814 0.512 CA 1.388 44 residues pruned to eliminate duplicates Z: 45 26.264 2.204 0.306 0.580 0.955 0.500 CB 1.335 40 residues pruned to eliminate duplicates Z: 18 22.426 2.425 0.239 0.879 0.941 0.647 CA 1.394 18 residues pruned to eliminate duplicates Z: 34 21.155 2.369 0.127 0.636 0.909 0.667 CA 1.335 34 residues pruned to eliminate duplicates Z: 46 27.427 2.346 0.297 0.603 0.911 0.533 CA 1.338 46 residues pruned to eliminate duplicates Z: 37 29.379 2.421 0.368 0.650 0.944 0.417 CA 1.362 37 residues pruned to eliminate duplicates Z: 38 26.452 2.317 0.343 0.668 0.919 0.514 CA 1.301 38 residues pruned to eliminate duplicates Z: 34 22.371 2.301 0.205 0.587 0.848 0.455 CA 1.523 34 residues pruned to eliminate duplicates Z: 43 26.189 2.306 0.240 0.614 0.905 0.524 CA 1.403 43 residues pruned to eliminate duplicates Z: 43 30.829 2.339 0.285 0.620 0.952 0.500 CA 1.484 43 residues pruned to eliminate duplicates Z: 20 17.675 2.333 0.270 0.691 0.789 0.421 CA 1.455 20 residues pruned to eliminate duplicates Z: 37 23.268 2.351 0.151 0.648 0.861 0.444 CA 1.450 37 residues pruned to eliminate duplicates Z: 42 23.821 2.312 0.333 0.518 0.878 0.512 CA 1.350 28 residues pruned to eliminate duplicates Z: 14 11.742 2.344 0.285 0.862 0.769 0.462 CA 1.032 14 residues pruned to eliminate duplicates Z: 55 27.341 2.282 0.229 0.534 0.870 0.463 CA 1.474 55 residues pruned to eliminate duplicates Z: 41 18.275 2.232 0.220 0.511 0.875 0.525 CA 1.199 32 residues pruned to eliminate duplicates Z: 16 17.887 2.290 0.664 0.857 0.867 0.467 CA 1.031 16 residues pruned to eliminate duplicates Z: 34 18.334 2.196 0.262 0.584 0.758 0.273 CB 1.403 34 residues pruned to eliminate duplicates Z: 37 19.674 2.207 0.406 0.540 0.667 0.250 CB 1.523 37 residues pruned to eliminate duplicates Z: 31 24.714 2.352 0.317 0.647 0.900 0.500 CA 1.412 31 residues pruned to eliminate duplicates Z: 23 18.457 2.238 0.287 0.623 0.864 0.409 CA 1.408 23 residues pruned to eliminate duplicates Z: 43 25.883 2.257 0.309 0.554 0.881 0.429 CA 1.457 43 residues pruned to eliminate duplicates Z: 43 28.427 2.322 0.303 0.618 0.881 0.452 CA 1.473 43 residues pruned to eliminate duplicates Z: 32 24.723 2.274 0.307 0.619 0.935 0.516 CA 1.428 32 residues pruned to eliminate duplicates Z: 19 15.114 2.246 0.159 0.593 0.889 0.500 CA 1.408 19 residues pruned to eliminate duplicates 105 residues left after pruning, divided into chains as follows: A: 29 B: 76 CC for partial structure against native data = 11.85 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.704, Connect. = 0.733 for dens.mod. cycle 1 = 0.300, Contrast = 0.742, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.837, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.842, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.840, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.837, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.833, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.828, Connect. = 0.775 for dens.mod. cycle 8 = 0.300, Contrast = 0.823, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.819, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1541 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 169 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 14.122 2.424 -0.091 0.871 1.000 0.750 CA 1.653 B: 15 14.320 2.215 0.265 0.513 0.929 0.500 CB 1.453 C: 15 15.633 2.238 0.119 0.891 0.929 0.786 CA 1.291 9 residues pruned to eliminate duplicates D: 15 12.783 2.140 0.265 0.528 0.786 0.571 N 1.564 15 residues pruned to eliminate duplicates E: 12 16.131 2.164 0.206 0.900 1.000 0.909 CA 1.332 12 residues pruned to eliminate duplicates F: 17 15.806 1.927 0.533 0.803 0.938 0.625 CB 1.095 G: 17 20.315 2.280 0.288 0.875 0.938 0.375 CB 1.341 16 residues pruned to eliminate duplicates H: 32 18.814 2.249 0.256 0.459 0.774 0.452 CA 1.611 15 residues pruned to eliminate duplicates I: 19 13.540 2.149 0.401 0.484 0.833 0.500 CA 1.293 J: 27 22.286 2.124 0.301 0.928 1.000 0.923 CA 1.108 15 residues pruned to eliminate duplicates K: 10 4.008 1.878 -0.273 0.397 1.000 0.333 CB 1.091 10 residues pruned to eliminate duplicates L: 16 22.561 2.137 0.695 0.878 1.000 0.667 CA 1.168 16 residues pruned to eliminate duplicates M: 31 22.254 2.313 0.165 0.432 0.933 0.600 CA 1.734 32 residues pruned to eliminate duplicates N: 15 19.178 2.131 0.292 0.879 1.000 0.929 CA 1.350 15 residues pruned to eliminate duplicates O: 24 17.060 2.352 0.185 0.493 0.913 0.478 CA 1.407 23 residues pruned to eliminate duplicates P: 14 17.549 2.252 0.325 0.911 1.000 0.846 CA 1.156 14 residues pruned to eliminate duplicates Q: 17 12.365 2.159 0.127 0.459 0.875 0.500 CA 1.514 17 residues pruned to eliminate duplicates R: 14 23.266 2.274 0.554 0.925 0.923 0.692 CA 1.388 14 residues pruned to eliminate duplicates S: 9 8.747 1.800 0.246 0.808 0.875 0.500 CA 1.204 8 residues pruned to eliminate duplicates 7 1.522 1.909 0.164 0.392 0.500 0.500 CB 0.627 ? T: 44 26.527 2.266 0.202 0.600 0.907 0.558 CA 1.488 31 residues pruned to eliminate duplicates U: 45 26.391 2.265 0.274 0.612 0.864 0.568 CA 1.435 45 residues pruned to eliminate duplicates V: 15 15.956 2.292 0.181 0.538 1.000 0.571 CB 1.517 15 residues pruned to eliminate duplicates W: 35 23.388 2.230 0.250 0.641 0.912 0.588 CA 1.382 35 residues pruned to eliminate duplicates X: 7 8.132 1.743 0.283 0.759 1.000 0.500 CA 1.179 7 residues pruned to eliminate duplicates Y: 30 22.754 2.296 0.170 0.474 0.966 0.552 CA 1.674 31 residues pruned to eliminate duplicates Z: 9 6.554 1.780 0.178 0.850 1.000 0.625 CA 0.818 9 residues pruned to eliminate duplicates Z: 13 10.527 2.178 0.018 0.883 1.000 0.750 CA 0.991 13 residues pruned to eliminate duplicates Z: 16 15.041 2.204 0.084 0.605 1.000 0.733 CA 1.470 16 residues pruned to eliminate duplicates Z: 16 10.117 2.166 0.314 0.508 0.800 0.400 CB 1.139 16 residues pruned to eliminate duplicates Z: 20 24.788 2.350 0.451 0.889 0.842 0.526 CA 1.425 20 residues pruned to eliminate duplicates Z: 22 14.760 2.099 0.206 0.459 0.952 0.667 CA 1.393 22 residues pruned to eliminate duplicates Z: 11 7.473 2.051 -0.022 0.753 0.800 0.500 CB 1.176 11 residues pruned to eliminate duplicates Z: 22 28.616 2.226 0.640 0.909 0.857 0.333 CA 1.417 22 residues pruned to eliminate duplicates Z: 14 20.342 2.284 0.578 0.857 0.846 0.615 CA 1.364 14 residues pruned to eliminate duplicates Z: 15 24.845 2.262 0.467 0.872 1.000 0.643 CA 1.458 15 residues pruned to eliminate duplicates Z: 8 6.184 2.035 0.106 0.875 0.857 0.714 CA 0.881 8 residues pruned to eliminate duplicates Z: 24 12.320 2.229 0.018 0.526 0.826 0.391 CA 1.337 24 residues pruned to eliminate duplicates Z: 7 3.959 1.817 -0.196 0.508 1.000 0.667 CB 1.098 Z: 16 13.513 2.213 -0.072 0.891 0.933 0.733 CA 1.308 16 residues pruned to eliminate duplicates Z: 6 3.550 1.927 -0.242 0.390 1.000 0.600 N 1.222 6 residues pruned to eliminate duplicates Z: 9 6.579 1.747 0.106 0.519 0.875 0.375 C 1.350 4 residues pruned to eliminate duplicates Z: 20 26.323 2.217 0.613 0.812 0.895 0.632 CA 1.438 17 residues pruned to eliminate duplicates Z: 17 19.819 2.245 0.521 0.685 0.875 0.500 CB 1.399 17 residues pruned to eliminate duplicates Z: 14 31.677 2.292 0.854 0.937 1.000 0.846 CA 1.439 26 residues pruned to eliminate duplicates Z: 24 26.359 2.190 0.582 0.864 0.913 0.652 CA 1.273 24 residues pruned to eliminate duplicates Z: 7 5.448 1.814 -0.161 0.708 1.000 1.000 CB 1.210 Z: 16 11.140 2.240 0.115 0.466 0.800 0.467 CB 1.490 15 residues pruned to eliminate duplicates Z: 20 13.686 2.255 -0.074 0.713 1.000 0.632 CA 1.240 20 residues pruned to eliminate duplicates Z: 22 11.236 2.273 0.148 0.328 0.857 0.333 CA 1.324 22 residues pruned to eliminate duplicates Z: 15 15.062 2.195 0.296 0.514 0.929 0.429 CB 1.503 15 residues pruned to eliminate duplicates Z: 16 18.173 2.168 0.288 0.898 0.933 0.667 CA 1.288 16 residues pruned to eliminate duplicates Z: 13 25.214 2.308 0.679 0.908 1.000 0.583 CA 1.334 13 residues pruned to eliminate duplicates Z: 17 13.995 2.234 0.084 0.491 0.938 0.750 CA 1.555 17 residues pruned to eliminate duplicates 6 1.941 1.265 0.298 0.302 1.000 0.800 CB 0.659 ? Z: 13 7.479 2.118 0.119 0.588 0.917 0.583 CA 0.913 13 residues pruned to eliminate duplicates Z: 15 27.699 2.298 0.582 0.925 0.929 0.714 CA 1.539 15 residues pruned to eliminate duplicates Z: 15 21.864 2.281 0.457 0.918 0.857 0.500 CA 1.447 15 residues pruned to eliminate duplicates Z: 11 24.366 2.288 0.833 0.910 1.000 0.700 CB 1.303 11 residues pruned to eliminate duplicates Z: 8 8.313 1.860 0.386 0.481 1.000 0.429 CA 1.242 8 residues pruned to eliminate duplicates Z: 6 5.202 2.215 0.012 0.493 0.800 0.600 CA 1.307 6 residues pruned to eliminate duplicates Z: 14 13.371 2.199 0.714 0.792 0.692 0.154 CA 1.100 14 residues pruned to eliminate duplicates Z: 9 6.380 2.119 -0.079 0.552 0.875 0.375 CB 1.255 7 residues pruned to eliminate duplicates Z: 12 11.157 2.123 0.218 0.612 0.909 0.727 CA 1.287 12 residues pruned to eliminate duplicates Z: 6 7.244 2.093 -0.154 0.792 1.000 1.000 CA 1.417 6 residues pruned to eliminate duplicates Z: 6 3.657 1.930 -0.321 0.606 1.000 0.600 CB 1.128 6 residues pruned to eliminate duplicates Z: 17 19.738 2.206 0.311 0.904 0.938 0.438 CA 1.296 17 residues pruned to eliminate duplicates Z: 23 15.986 2.018 0.431 0.474 0.864 0.409 CB 1.403 23 residues pruned to eliminate duplicates Z: 17 8.589 1.950 -0.081 0.534 0.938 0.562 CA 1.235 14 residues pruned to eliminate duplicates Z: 11 11.344 2.161 0.140 0.475 0.900 0.700 N 1.660 11 residues pruned to eliminate duplicates Z: 8 13.221 2.038 0.591 0.774 1.000 0.714 CB 1.210 8 residues pruned to eliminate duplicates Z: 35 25.128 2.295 0.283 0.690 0.971 0.559 CA 1.268 35 residues pruned to eliminate duplicates Z: 16 13.035 2.105 0.205 0.479 0.933 0.400 CA 1.453 16 residues pruned to eliminate duplicates Z: 23 14.597 2.211 0.129 0.484 0.909 0.500 CA 1.395 23 residues pruned to eliminate duplicates Z: 12 11.501 2.149 0.334 0.575 0.909 0.636 CA 1.238 12 residues pruned to eliminate duplicates Z: 15 17.247 2.272 0.425 0.540 0.857 0.643 CB 1.596 16 residues pruned to eliminate duplicates Z: 36 23.918 2.361 0.246 0.661 0.943 0.571 CA 1.256 36 residues pruned to eliminate duplicates Z: 12 10.938 2.192 0.519 0.449 0.727 0.455 CB 1.436 12 residues pruned to eliminate duplicates Z: 16 14.999 2.257 0.268 0.522 0.933 0.600 CA 1.419 16 residues pruned to eliminate duplicates 6 0.741 1.879 -0.234 0.105 0.800 0.600 CB 0.475 ? Z: 17 15.819 2.173 0.421 0.893 0.750 0.312 CB 1.226 17 residues pruned to eliminate duplicates Z: 6 2.877 1.306 0.215 0.645 0.800 0.600 C 0.885 Z: 13 14.210 2.197 0.551 0.891 0.750 0.333 CA 1.154 13 residues pruned to eliminate duplicates Z: 10 4.779 1.634 -0.046 0.377 0.889 0.333 N 1.311 Z: 16 10.527 1.957 0.403 0.459 0.733 0.533 CB 1.408 16 residues pruned to eliminate duplicates Z: 14 10.172 2.104 0.162 0.498 0.923 0.769 CA 1.253 14 residues pruned to eliminate duplicates Z: 30 16.073 2.179 0.118 0.386 0.862 0.552 CB 1.604 30 residues pruned to eliminate duplicates Z: 29 21.253 2.202 0.269 0.516 0.893 0.571 CA 1.583 29 residues pruned to eliminate duplicates Z: 26 27.793 2.229 0.575 0.879 0.920 0.600 CA 1.248 23 residues pruned to eliminate duplicates Z: 15 19.284 2.113 0.814 0.821 0.929 0.500 CA 1.096 15 residues pruned to eliminate duplicates Z: 12 19.165 2.182 0.365 0.839 1.000 0.818 CA 1.449 12 residues pruned to eliminate duplicates Z: 11 6.618 1.613 0.498 0.331 0.800 0.500 CB 1.303 Z: 21 20.755 2.225 0.350 0.710 0.900 0.500 CA 1.419 21 residues pruned to eliminate duplicates Z: 11 6.176 2.233 -0.090 0.406 0.800 0.400 CA 1.326 11 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 15 15.501 2.332 0.131 0.510 0.929 0.643 CA 1.676 15 residues pruned to eliminate duplicates Z: 14 16.736 2.437 0.076 0.605 1.000 0.769 CA 1.602 14 residues pruned to eliminate duplicates Z: 32 19.387 2.229 0.189 0.460 0.871 0.484 CA 1.570 32 residues pruned to eliminate duplicates Z: 31 21.663 2.337 0.107 0.492 0.900 0.533 CA 1.714 31 residues pruned to eliminate duplicates Z: 6 6.920 2.193 0.188 0.355 1.000 0.400 CA 1.390 6 residues pruned to eliminate duplicates Z: 14 17.029 2.447 0.090 0.535 1.000 0.692 CA 1.710 14 residues pruned to eliminate duplicates Z: 17 13.655 2.247 0.180 0.491 0.875 0.562 CA 1.485 17 residues pruned to eliminate duplicates Z: 15 14.193 2.320 0.131 0.463 0.929 0.429 CA 1.617 15 residues pruned to eliminate duplicates Z: 17 14.686 2.218 0.325 0.482 0.875 0.625 CA 1.455 17 residues pruned to eliminate duplicates Z: 15 12.094 2.342 -0.024 0.513 0.929 0.643 CA 1.503 15 residues pruned to eliminate duplicates Z: 15 14.433 2.365 0.044 0.500 1.000 0.571 CA 1.562 15 residues pruned to eliminate duplicates Z: 17 10.889 2.247 -0.004 0.463 0.875 0.625 CA 1.444 17 residues pruned to eliminate duplicates Z: 31 22.211 2.300 0.224 0.451 0.900 0.533 CA 1.682 31 residues pruned to eliminate duplicates Z: 6 6.670 1.743 0.805 0.246 1.000 0.600 N 1.271 6 residues pruned to eliminate duplicates Z: 15 13.267 2.265 0.222 0.407 0.857 0.357 CB 1.647 15 residues pruned to eliminate duplicates Z: 15 17.321 2.338 0.348 0.492 0.929 0.500 CB 1.595 15 residues pruned to eliminate duplicates Z: 16 17.330 2.323 0.422 0.431 0.933 0.400 CB 1.559 15 residues pruned to eliminate duplicates Z: 18 27.425 2.361 0.766 0.763 0.941 0.588 CA 1.342 18 residues pruned to eliminate duplicates Z: 20 24.487 2.397 0.373 0.594 0.947 0.579 CA 1.646 20 residues pruned to eliminate duplicates Z: 18 29.021 2.450 0.605 0.655 0.941 0.529 CA 1.647 18 residues pruned to eliminate duplicates Z: 21 19.642 2.282 0.353 0.583 0.850 0.500 CA 1.544 21 residues pruned to eliminate duplicates Z: 22 22.557 2.308 0.432 0.670 0.905 0.667 CA 1.407 22 residues pruned to eliminate duplicates Z: 32 27.955 2.270 0.473 0.727 0.903 0.581 CA 1.354 43 residues pruned to eliminate duplicates Z: 22 27.654 2.309 0.534 0.689 0.952 0.714 CA 1.505 22 residues pruned to eliminate duplicates Z: 23 24.153 2.296 0.467 0.685 0.955 0.545 CA 1.351 23 residues pruned to eliminate duplicates Z: 22 26.293 2.300 0.469 0.669 0.952 0.571 CA 1.524 22 residues pruned to eliminate duplicates Z: 22 23.536 2.297 0.397 0.672 0.952 0.619 CA 1.435 22 residues pruned to eliminate duplicates Z: 21 16.233 2.294 0.312 0.560 0.750 0.500 CA 1.516 21 residues pruned to eliminate duplicates Z: 22 18.628 2.218 0.419 0.544 0.857 0.667 CB 1.443 22 residues pruned to eliminate duplicates Z: 19 24.645 2.406 0.365 0.634 1.000 0.667 CA 1.560 19 residues pruned to eliminate duplicates Z: 33 28.370 2.252 0.399 0.712 0.938 0.531 CA 1.401 33 residues pruned to eliminate duplicates Z: 21 24.347 2.334 0.507 0.723 0.850 0.600 CA 1.489 21 residues pruned to eliminate duplicates Z: 22 26.986 2.338 0.447 0.682 1.000 0.667 CA 1.472 22 residues pruned to eliminate duplicates Z: 23 25.644 2.249 0.434 0.699 0.955 0.727 CA 1.481 23 residues pruned to eliminate duplicates Z: 32 26.609 2.266 0.420 0.713 0.871 0.613 CA 1.405 32 residues pruned to eliminate duplicates Z: 33 24.234 2.236 0.341 0.720 0.875 0.500 CA 1.338 33 residues pruned to eliminate duplicates Z: 23 17.981 2.199 0.425 0.776 0.818 0.500 CA 1.172 23 residues pruned to eliminate duplicates Z: 9 7.809 2.082 0.213 0.668 0.750 0.375 CA 1.249 9 residues pruned to eliminate duplicates Z: 11 6.753 1.952 -0.022 0.536 0.900 0.200 CB 1.200 11 residues pruned to eliminate duplicates Z: 9 8.980 2.064 0.105 0.725 1.000 0.250 CA 1.136 9 residues pruned to eliminate duplicates Z: 7 7.460 2.061 0.031 0.638 0.833 0.333 CB 1.513 7 residues pruned to eliminate duplicates Z: 38 19.831 2.309 0.190 0.534 0.811 0.432 CA 1.416 38 residues pruned to eliminate duplicates Z: 26 13.528 2.343 0.069 0.511 0.760 0.400 CA 1.405 26 residues pruned to eliminate duplicates Z: 42 25.355 2.361 0.264 0.653 0.878 0.537 CA 1.311 42 residues pruned to eliminate duplicates Z: 36 17.891 2.242 0.054 0.501 0.886 0.514 CA 1.444 36 residues pruned to eliminate duplicates Z: 51 29.999 2.326 0.356 0.611 0.880 0.480 CA 1.376 51 residues pruned to eliminate duplicates Z: 37 26.552 2.406 0.201 0.648 0.944 0.556 CA 1.412 37 residues pruned to eliminate duplicates Z: 23 15.320 2.397 0.106 0.506 0.864 0.545 CA 1.418 23 residues pruned to eliminate duplicates Z: 24 18.308 2.370 0.187 0.498 0.870 0.435 CA 1.564 24 residues pruned to eliminate duplicates Z: 23 13.255 2.243 0.059 0.502 0.909 0.364 CA 1.306 23 residues pruned to eliminate duplicates Z: 46 25.399 2.349 0.171 0.601 0.889 0.511 CA 1.405 46 residues pruned to eliminate duplicates Z: 24 15.112 2.372 0.154 0.614 0.783 0.478 CA 1.320 24 residues pruned to eliminate duplicates Z: 26 12.928 2.202 0.179 0.399 0.800 0.400 CA 1.384 26 residues pruned to eliminate duplicates Z: 43 23.731 2.356 0.199 0.635 0.810 0.452 CA 1.410 43 residues pruned to eliminate duplicates Z: 38 25.864 2.324 0.415 0.608 0.946 0.514 CA 1.234 38 residues pruned to eliminate duplicates Z: 29 21.092 2.333 0.180 0.518 0.929 0.500 CA 1.532 29 residues pruned to eliminate duplicates Z: 42 27.651 2.348 0.250 0.604 0.927 0.561 CA 1.437 42 residues pruned to eliminate duplicates Z: 38 24.778 2.310 0.323 0.589 0.919 0.432 CA 1.333 38 residues pruned to eliminate duplicates Z: 40 26.873 2.322 0.272 0.648 0.923 0.513 CA 1.375 40 residues pruned to eliminate duplicates Z: 23 13.099 2.244 0.141 0.417 0.864 0.455 CA 1.377 23 residues pruned to eliminate duplicates Z: 27 22.453 2.384 0.198 0.565 0.962 0.385 CA 1.505 27 residues pruned to eliminate duplicates Z: 49 28.865 2.302 0.290 0.591 0.938 0.458 CA 1.371 50 residues pruned to eliminate duplicates Z: 13 13.943 2.200 0.324 0.887 0.833 0.333 CB 1.195 13 residues pruned to eliminate duplicates Z: 32 21.823 2.296 0.393 0.666 0.903 0.516 CA 1.164 32 residues pruned to eliminate duplicates Z: 22 17.386 2.361 0.148 0.733 0.810 0.476 CA 1.402 22 residues pruned to eliminate duplicates Z: 35 28.058 2.350 0.333 0.650 0.941 0.500 CA 1.420 35 residues pruned to eliminate duplicates Z: 25 24.214 2.326 0.368 0.669 0.917 0.417 CA 1.451 25 residues pruned to eliminate duplicates Z: 22 17.329 2.310 0.290 0.726 0.810 0.524 CA 1.279 22 residues pruned to eliminate duplicates Z: 38 25.513 2.279 0.422 0.584 0.919 0.459 CA 1.300 38 residues pruned to eliminate duplicates Z: 34 24.040 2.384 0.216 0.699 0.909 0.424 CA 1.324 34 residues pruned to eliminate duplicates Z: 33 19.989 2.387 0.179 0.633 0.844 0.438 CA 1.313 33 residues pruned to eliminate duplicates Z: 23 17.325 2.330 0.307 0.719 0.818 0.455 CA 1.216 23 residues pruned to eliminate duplicates Z: 18 16.740 2.366 0.259 0.772 0.824 0.412 CA 1.301 18 residues pruned to eliminate duplicates Z: 42 22.497 2.291 0.328 0.626 0.878 0.512 CA 1.168 42 residues pruned to eliminate duplicates Z: 42 22.306 2.325 0.250 0.627 0.780 0.512 CA 1.363 42 residues pruned to eliminate duplicates Z: 41 23.802 2.253 0.274 0.535 0.900 0.475 CA 1.408 25 residues pruned to eliminate duplicates Z: 17 21.521 2.295 0.835 0.887 0.688 0.312 CA 1.340 17 residues pruned to eliminate duplicates Z: 52 26.205 2.293 0.224 0.540 0.902 0.392 CA 1.395 52 residues pruned to eliminate duplicates Z: 33 23.922 2.275 0.240 0.589 0.906 0.500 CA 1.519 33 residues pruned to eliminate duplicates Z: 46 27.805 2.333 0.346 0.577 0.867 0.400 CA 1.415 46 residues pruned to eliminate duplicates Z: 46 25.066 2.335 0.294 0.580 0.844 0.511 CA 1.355 46 residues pruned to eliminate duplicates Z: 46 24.817 2.253 0.189 0.583 0.867 0.356 CA 1.472 46 residues pruned to eliminate duplicates Z: 45 25.088 2.275 0.359 0.545 0.773 0.432 CA 1.514 45 residues pruned to eliminate duplicates Z: 44 25.646 2.263 0.350 0.578 0.791 0.442 CA 1.502 44 residues pruned to eliminate duplicates Z: 48 26.300 2.260 0.325 0.585 0.830 0.404 CA 1.423 48 residues pruned to eliminate duplicates Z: 45 25.829 2.377 0.229 0.617 0.795 0.364 CA 1.500 45 residues pruned to eliminate duplicates Z: 45 26.234 2.241 0.408 0.566 0.795 0.341 CA 1.478 45 residues pruned to eliminate duplicates Z: 32 24.754 2.289 0.332 0.632 0.871 0.484 CA 1.480 32 residues pruned to eliminate duplicates 105 residues left after pruning, divided into chains as follows: A: 30 B: 75 CC for partial structure against native data = 11.76 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.699, Connect. = 0.729 for dens.mod. cycle 1 = 0.300, Contrast = 0.743, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.840, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.845, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.842, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.838, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.833, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.828, Connect. = 0.774 for dens.mod. cycle 8 = 0.300, Contrast = 0.823, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.819, Connect. = 0.776 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1543 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 170 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 16 16.288 2.186 0.103 0.904 0.933 0.867 CA 1.330 B: 15 18.668 2.342 0.376 0.483 0.929 0.429 CB 1.696 C: 15 18.162 2.304 0.437 0.489 0.929 0.357 CB 1.597 15 residues pruned to eliminate duplicates D: 15 11.678 2.160 -0.042 0.869 1.000 0.929 CA 1.101 15 residues pruned to eliminate duplicates E: 16 22.442 2.177 0.428 0.899 0.933 0.933 CB 1.428 15 residues pruned to eliminate duplicates F: 23 18.657 2.125 0.130 0.903 0.955 0.864 CA 1.237 G: 15 16.054 2.186 0.075 0.861 1.000 0.714 CB 1.342 15 residues pruned to eliminate duplicates H: 34 25.391 2.342 0.257 0.685 0.909 0.636 CA 1.395 19 residues pruned to eliminate duplicates I: 14 18.929 2.205 0.262 0.918 1.000 0.846 CA 1.330 14 residues pruned to eliminate duplicates J: 27 17.309 2.201 0.125 0.550 0.962 0.538 CA 1.358 17 residues pruned to eliminate duplicates K: 35 22.115 2.360 0.005 0.658 0.912 0.618 CA 1.513 35 residues pruned to eliminate duplicates L: 31 19.770 2.318 0.236 0.436 0.833 0.433 CA 1.614 15 residues pruned to eliminate duplicates M: 14 24.388 2.335 0.548 0.925 1.000 1.000 CA 1.313 16 residues pruned to eliminate duplicates N: 23 18.802 2.014 0.514 0.870 0.864 0.500 CB 1.111 23 residues pruned to eliminate duplicates O: 30 25.028 2.359 0.198 0.493 0.966 0.517 CA 1.716 31 residues pruned to eliminate duplicates P: 33 22.568 2.240 0.292 0.438 0.875 0.500 CB 1.679 32 residues pruned to eliminate duplicates Q: 32 16.796 2.165 0.097 0.555 0.839 0.484 CA 1.436 32 residues pruned to eliminate duplicates R: 15 16.716 2.388 0.335 0.488 0.929 0.714 CA 1.528 16 residues pruned to eliminate duplicates S: 13 12.073 2.249 -0.045 0.798 0.917 0.750 CA 1.364 12 residues pruned to eliminate duplicates T: 15 16.021 2.315 0.335 0.453 0.857 0.429 CB 1.696 15 residues pruned to eliminate duplicates U: 32 17.181 2.178 0.221 0.554 0.903 0.516 CA 1.219 32 residues pruned to eliminate duplicates V: 15 20.255 2.220 0.472 0.905 1.000 0.857 CA 1.180 15 residues pruned to eliminate duplicates W: 29 19.985 2.272 0.270 0.449 0.857 0.286 CA 1.609 29 residues pruned to eliminate duplicates X: 36 30.056 2.151 0.284 0.764 0.971 0.543 CB 1.497 31 residues pruned to eliminate duplicates Y: 25 27.237 2.242 0.498 0.879 0.917 0.583 CA 1.310 25 residues pruned to eliminate duplicates Z: 18 21.763 2.229 0.545 0.872 0.882 0.824 CB 1.267 18 residues pruned to eliminate duplicates Z: 14 11.006 2.055 0.167 0.821 1.000 0.846 CB 0.964 14 residues pruned to eliminate duplicates Z: 16 19.939 2.336 0.264 0.898 0.933 0.933 CA 1.336 16 residues pruned to eliminate duplicates Z: 28 15.282 2.209 0.060 0.527 0.889 0.519 CA 1.377 28 residues pruned to eliminate duplicates Z: 27 22.420 2.132 0.496 0.843 0.885 0.654 CA 1.160 27 residues pruned to eliminate duplicates Z: 24 23.698 2.300 0.270 0.504 0.957 0.609 CA 1.762 24 residues pruned to eliminate duplicates Z: 7 5.354 1.958 0.105 0.541 1.000 0.667 CB 0.970 Z: 6 3.179 1.791 -0.199 0.565 1.000 0.800 C 0.931 Z: 8 3.756 1.683 0.036 0.409 0.857 0.571 CB 1.045 8 residues pruned to eliminate duplicates Z: 6 5.763 2.025 -0.087 0.852 1.000 0.800 CA 1.031 6 residues pruned to eliminate duplicates Z: 16 28.102 2.282 0.742 0.919 0.933 0.733 CA 1.378 16 residues pruned to eliminate duplicates Z: 6 5.042 1.825 0.004 0.434 1.000 0.600 CB 1.318 6 residues pruned to eliminate duplicates Z: 18 16.615 2.089 0.055 0.884 1.000 0.647 CB 1.322 18 residues pruned to eliminate duplicates Z: 19 18.335 2.145 0.371 0.695 0.889 0.667 CB 1.383 19 residues pruned to eliminate duplicates Z: 23 30.795 2.194 0.844 0.889 0.909 0.455 CA 1.285 23 residues pruned to eliminate duplicates Z: 6 5.302 1.994 0.086 0.864 0.800 0.800 CA 1.003 6 residues pruned to eliminate duplicates Z: 26 17.776 2.311 -0.025 0.581 1.000 0.520 CA 1.460 26 residues pruned to eliminate duplicates Z: 47 31.147 2.275 0.323 0.661 0.935 0.652 CA 1.406 50 residues pruned to eliminate duplicates Z: 10 12.759 2.210 0.256 0.552 1.000 0.556 CA 1.456 10 residues pruned to eliminate duplicates Z: 8 4.253 1.760 -0.009 0.539 0.857 0.571 CB 1.035 Z: 7 2.545 1.542 0.352 0.483 0.833 0.667 C 0.608 Z: 21 19.946 2.252 0.255 0.817 0.950 0.600 CA 1.261 21 residues pruned to eliminate duplicates Z: 25 17.419 2.128 0.184 0.532 0.917 0.458 CA 1.491 25 residues pruned to eliminate duplicates Z: 18 8.126 2.103 0.059 0.409 0.941 0.647 CA 1.035 18 residues pruned to eliminate duplicates Z: 19 13.617 2.294 0.163 0.471 0.944 0.556 CA 1.313 19 residues pruned to eliminate duplicates Z: 14 16.896 2.261 0.207 0.902 1.000 0.846 CA 1.225 14 residues pruned to eliminate duplicates Z: 32 17.150 2.209 0.113 0.453 0.871 0.516 CA 1.510 32 residues pruned to eliminate duplicates Z: 6 10.035 2.097 0.385 0.764 0.800 0.400 CA 1.528 6 residues pruned to eliminate duplicates Z: 8 16.132 2.102 0.989 0.848 0.857 0.714 CB 1.263 8 residues pruned to eliminate duplicates Z: 18 19.018 2.309 0.175 0.474 1.000 0.706 CA 1.745 18 residues pruned to eliminate duplicates Z: 23 10.862 2.061 0.114 0.414 0.818 0.364 CA 1.348 23 residues pruned to eliminate duplicates Z: 44 25.372 2.224 0.348 0.572 0.930 0.488 CA 1.294 37 residues pruned to eliminate duplicates Z: 15 10.097 2.006 0.272 0.511 0.857 0.643 CA 1.220 15 residues pruned to eliminate duplicates Z: 33 11.468 2.099 0.103 0.437 0.750 0.469 CA 1.245 33 residues pruned to eliminate duplicates Z: 13 13.418 2.135 0.448 0.806 0.833 0.583 CA 1.151 13 residues pruned to eliminate duplicates Z: 11 11.298 2.111 0.254 0.793 0.900 0.400 CB 1.159 11 residues pruned to eliminate duplicates Z: 11 4.563 1.851 -0.035 0.377 0.800 0.400 CB 1.151 11 residues pruned to eliminate duplicates Z: 6 2.604 1.981 -0.081 0.389 0.800 0.400 CB 0.901 Z: 14 13.650 2.314 0.341 0.490 0.769 0.385 CA 1.602 14 residues pruned to eliminate duplicates Z: 12 6.363 1.892 0.086 0.384 0.909 0.545 CB 1.162 6 residues pruned to eliminate duplicates Z: 16 12.538 2.238 0.164 0.465 0.867 0.467 CA 1.486 16 residues pruned to eliminate duplicates Z: 19 16.977 1.934 0.348 0.801 0.889 0.611 CA 1.328 19 residues pruned to eliminate duplicates Z: 19 19.697 2.255 0.560 0.837 0.722 0.389 CB 1.366 19 residues pruned to eliminate duplicates Z: 6 6.011 2.059 -0.067 0.453 1.000 0.600 CB 1.467 Z: 14 5.901 1.813 0.240 0.307 0.692 0.385 CB 1.303 6 residues pruned to eliminate duplicates Z: 19 14.434 2.249 0.085 0.498 0.944 0.556 CA 1.478 19 residues pruned to eliminate duplicates Z: 32 22.321 2.241 0.401 0.438 0.871 0.516 CA 1.564 46 residues pruned to eliminate duplicates Z: 44 24.284 2.232 0.175 0.593 0.860 0.512 CA 1.501 44 residues pruned to eliminate duplicates Z: 14 12.469 2.100 0.355 0.651 0.846 0.692 CA 1.248 14 residues pruned to eliminate duplicates Z: 6 2.099 1.319 0.193 0.606 0.800 0.600 C 0.675 Z: 11 7.381 1.759 0.349 0.455 0.900 0.700 CA 1.145 7 residues pruned to eliminate duplicates Z: 9 4.540 2.164 -0.167 0.326 1.000 0.750 CA 1.078 9 residues pruned to eliminate duplicates Z: 20 16.643 2.215 0.205 0.552 0.895 0.632 CA 1.519 20 residues pruned to eliminate duplicates Z: 7 2.289 1.320 0.282 0.407 0.667 0.500 C 0.914 Z: 14 11.854 2.356 0.135 0.441 0.769 0.308 CB 1.698 14 residues pruned to eliminate duplicates Z: 45 24.935 2.276 0.284 0.606 0.909 0.636 CA 1.280 46 residues pruned to eliminate duplicates Z: 8 16.547 2.468 0.187 0.780 1.000 0.714 CA 1.668 8 residues pruned to eliminate duplicates Z: 14 7.376 2.149 0.154 0.535 0.846 0.538 CA 0.942 14 residues pruned to eliminate duplicates Z: 12 7.264 1.806 0.386 0.403 0.818 0.455 CB 1.184 8 residues pruned to eliminate duplicates Z: 11 11.539 2.184 -0.041 0.625 1.000 0.500 N 1.549 11 residues pruned to eliminate duplicates Z: 11 8.827 1.901 0.435 0.841 0.800 0.600 CA 0.954 11 residues pruned to eliminate duplicates Z: 7 2.596 1.851 -0.244 0.180 0.667 0.167 CB 1.671 7 residues pruned to eliminate duplicates Z: 13 2.939 1.906 -0.124 0.352 0.667 0.500 CB 0.895 13 residues pruned to eliminate duplicates Z: 7 7.401 2.006 0.291 0.828 0.833 0.667 CB 1.054 7 residues pruned to eliminate duplicates Z: 10 4.365 1.818 -0.020 0.560 0.889 0.444 N 0.867 10 residues pruned to eliminate duplicates Z: 18 13.160 2.103 0.383 0.409 0.882 0.412 CB 1.368 18 residues pruned to eliminate duplicates Z: 26 16.477 2.224 0.147 0.456 0.880 0.440 CA 1.536 26 residues pruned to eliminate duplicates Z: 13 20.436 2.326 0.298 0.891 1.000 0.750 CA 1.404 13 residues pruned to eliminate duplicates Z: 7 6.443 1.756 0.817 0.672 0.667 0.500 N 1.055 7 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 16 15.462 2.359 0.271 0.469 0.933 0.667 CA 1.472 16 residues pruned to eliminate duplicates Z: 6 6.067 1.861 0.227 0.405 1.000 0.400 N 1.313 6 residues pruned to eliminate duplicates Z: 7 5.040 1.816 0.164 0.427 1.000 0.833 CA 1.049 8 residues pruned to eliminate duplicates Z: 7 6.187 1.969 0.218 0.432 1.000 0.667 CA 1.130 7 residues pruned to eliminate duplicates Z: 31 27.613 2.384 0.330 0.499 0.933 0.467 CA 1.706 35 residues pruned to eliminate duplicates Z: 7 6.330 1.722 0.537 0.382 0.833 0.500 CA 1.329 7 residues pruned to eliminate duplicates Z: 31 25.595 2.371 0.281 0.468 0.933 0.600 CA 1.701 31 residues pruned to eliminate duplicates Z: 16 16.148 2.324 0.183 0.535 0.933 0.600 CA 1.570 16 residues pruned to eliminate duplicates Z: 33 19.505 2.268 0.163 0.435 0.906 0.469 CA 1.543 33 residues pruned to eliminate duplicates Z: 33 21.170 2.285 0.206 0.409 0.938 0.500 CA 1.594 33 residues pruned to eliminate duplicates Z: 31 23.450 2.378 0.291 0.474 0.900 0.567 CA 1.591 31 residues pruned to eliminate duplicates Z: 31 23.069 2.365 0.231 0.443 0.933 0.467 CA 1.644 31 residues pruned to eliminate duplicates Z: 32 21.879 2.356 0.176 0.481 0.871 0.516 CA 1.660 32 residues pruned to eliminate duplicates Z: 32 19.376 2.334 0.137 0.431 0.871 0.548 CA 1.617 32 residues pruned to eliminate duplicates Z: 31 21.490 2.334 0.384 0.411 0.867 0.500 CA 1.538 31 residues pruned to eliminate duplicates Z: 29 29.566 2.368 0.406 0.496 1.000 0.679 CA 1.685 29 residues pruned to eliminate duplicates Z: 6 4.843 1.854 0.595 0.238 0.800 0.200 N 1.242 6 residues pruned to eliminate duplicates Z: 16 14.892 2.301 0.296 0.413 0.867 0.333 CB 1.629 16 residues pruned to eliminate duplicates Z: 17 15.705 2.152 0.354 0.457 0.875 0.250 CB 1.609 17 residues pruned to eliminate duplicates Z: 16 17.456 2.299 0.431 0.413 0.933 0.400 CB 1.609 16 residues pruned to eliminate duplicates Z: 17 16.072 2.293 0.446 0.441 0.875 0.500 CB 1.472 17 residues pruned to eliminate duplicates Z: 16 16.655 2.292 0.272 0.490 0.933 0.533 CB 1.597 16 residues pruned to eliminate duplicates Z: 16 15.915 2.257 0.444 0.412 0.867 0.400 CB 1.595 16 residues pruned to eliminate duplicates Z: 17 15.653 2.215 0.482 0.478 0.812 0.375 CB 1.499 17 residues pruned to eliminate duplicates Z: 11 10.331 2.127 0.556 0.398 0.800 0.300 CB 1.375 11 residues pruned to eliminate duplicates Z: 18 13.279 2.146 0.434 0.427 0.824 0.471 CB 1.371 18 residues pruned to eliminate duplicates Z: 20 30.530 2.303 0.588 0.817 1.000 0.526 CA 1.455 23 residues pruned to eliminate duplicates Z: 7 3.528 1.783 0.050 0.264 0.833 0.333 CA 1.209 7 residues pruned to eliminate duplicates Z: 34 20.368 2.161 0.356 0.689 0.758 0.455 CA 1.344 34 residues pruned to eliminate duplicates Z: 59 36.611 2.231 0.342 0.670 0.966 0.448 CA 1.422 59 residues pruned to eliminate duplicates Z: 13 20.229 2.384 0.288 0.869 0.917 0.500 CA 1.515 13 residues pruned to eliminate duplicates Z: 32 28.086 2.248 0.319 0.735 0.903 0.452 CA 1.525 32 residues pruned to eliminate duplicates Z: 20 25.005 2.303 0.516 0.610 0.947 0.737 CA 1.562 20 residues pruned to eliminate duplicates Z: 21 20.760 2.306 0.226 0.709 1.000 0.800 CA 1.358 21 residues pruned to eliminate duplicates Z: 32 30.771 2.206 0.470 0.748 0.968 0.581 CA 1.411 32 residues pruned to eliminate duplicates Z: 19 13.386 2.082 0.154 0.685 0.889 0.444 CB 1.246 19 residues pruned to eliminate duplicates Z: 18 22.938 2.383 0.406 0.664 0.941 0.647 CA 1.516 18 residues pruned to eliminate duplicates Z: 22 23.708 2.418 0.322 0.799 0.952 0.762 CA 1.308 22 residues pruned to eliminate duplicates Z: 31 25.011 2.231 0.370 0.736 0.933 0.567 CA 1.295 31 residues pruned to eliminate duplicates Z: 40 31.714 2.229 0.453 0.652 0.974 0.615 CA 1.396 40 residues pruned to eliminate duplicates Z: 23 17.831 2.088 0.449 0.528 0.864 0.455 CA 1.414 23 residues pruned to eliminate duplicates Z: 58 35.428 2.268 0.387 0.649 0.930 0.579 CA 1.397 57 residues pruned to eliminate duplicates Z: 20 29.387 2.255 0.633 0.941 1.000 0.684 CA 1.271 20 residues pruned to eliminate duplicates Z: 32 29.581 2.172 0.582 0.721 0.903 0.484 CA 1.402 32 residues pruned to eliminate duplicates Z: 57 33.207 2.281 0.268 0.614 0.893 0.554 CA 1.541 57 residues pruned to eliminate duplicates Z: 66 36.269 2.289 0.309 0.672 0.908 0.646 CA 1.410 66 residues pruned to eliminate duplicates Z: 32 27.183 2.254 0.442 0.736 0.903 0.548 CA 1.346 32 residues pruned to eliminate duplicates Z: 30 30.887 2.309 0.374 0.769 0.966 0.621 CA 1.475 30 residues pruned to eliminate duplicates Z: 27 16.562 2.268 0.184 0.502 0.846 0.462 CA 1.426 27 residues pruned to eliminate duplicates Z: 34 20.420 2.269 0.173 0.576 0.848 0.424 CA 1.463 34 residues pruned to eliminate duplicates Z: 66 39.649 2.293 0.359 0.693 0.908 0.462 CA 1.458 66 residues pruned to eliminate duplicates Z: 43 26.167 2.292 0.282 0.644 0.905 0.524 CA 1.327 43 residues pruned to eliminate duplicates Z: 10 7.304 2.049 -0.210 0.653 1.000 0.667 CA 1.304 10 residues pruned to eliminate duplicates Z: 31 11.741 2.184 0.063 0.459 0.667 0.467 CA 1.444 31 residues pruned to eliminate duplicates Z: 38 20.393 2.247 0.038 0.577 0.919 0.595 CA 1.453 38 residues pruned to eliminate duplicates Z: 28 14.919 2.198 0.177 0.509 0.815 0.481 CA 1.349 28 residues pruned to eliminate duplicates Z: 46 29.366 2.253 0.378 0.644 0.889 0.533 CA 1.386 46 residues pruned to eliminate duplicates Z: 9 6.824 2.222 -0.243 0.401 1.000 0.625 CB 1.592 9 residues pruned to eliminate duplicates Z: 33 24.257 2.365 0.325 0.615 0.844 0.562 CA 1.455 33 residues pruned to eliminate duplicates Z: 40 23.851 2.265 0.253 0.631 0.872 0.564 CA 1.365 40 residues pruned to eliminate duplicates Z: 34 25.165 2.287 0.264 0.626 0.970 0.455 CA 1.389 34 residues pruned to eliminate duplicates Z: 24 13.478 2.136 0.124 0.436 0.957 0.435 CA 1.308 24 residues pruned to eliminate duplicates Z: 34 23.319 2.320 0.278 0.570 0.909 0.424 CA 1.408 34 residues pruned to eliminate duplicates Z: 18 13.938 2.359 0.163 0.478 0.941 0.588 CA 1.338 18 residues pruned to eliminate duplicates Z: 25 14.516 2.107 0.223 0.413 0.958 0.500 CA 1.315 25 residues pruned to eliminate duplicates Z: 29 17.417 2.292 0.206 0.544 0.821 0.536 CA 1.388 29 residues pruned to eliminate duplicates Z: 34 22.270 2.372 0.155 0.676 0.848 0.606 CA 1.417 34 residues pruned to eliminate duplicates Z: 19 12.859 2.341 0.073 0.518 0.833 0.444 CA 1.422 19 residues pruned to eliminate duplicates Z: 27 19.761 2.306 0.147 0.532 0.923 0.423 CA 1.539 27 residues pruned to eliminate duplicates Z: 38 23.456 2.334 0.155 0.708 0.946 0.649 CA 1.252 38 residues pruned to eliminate duplicates Z: 36 23.384 2.310 0.163 0.628 0.943 0.543 CA 1.383 36 residues pruned to eliminate duplicates Z: 30 16.770 2.289 -0.029 0.553 0.897 0.517 CA 1.484 30 residues pruned to eliminate duplicates Z: 30 21.405 2.242 0.240 0.547 0.931 0.621 CA 1.467 30 residues pruned to eliminate duplicates Z: 16 9.946 2.182 0.065 0.475 0.733 0.400 CA 1.545 16 residues pruned to eliminate duplicates Z: 33 23.505 2.376 0.177 0.664 0.906 0.719 CA 1.408 33 residues pruned to eliminate duplicates Z: 20 16.693 2.297 0.060 0.695 0.895 0.421 CB 1.471 20 residues pruned to eliminate duplicates Z: 38 28.246 2.307 0.364 0.641 0.946 0.595 CA 1.368 46 residues pruned to eliminate duplicates Z: 16 18.950 2.340 0.131 0.879 0.933 0.733 CA 1.437 16 residues pruned to eliminate duplicates Z: 14 12.230 2.250 -0.044 0.615 0.846 0.538 CB 1.671 14 residues pruned to eliminate duplicates Z: 21 18.772 2.283 0.279 0.712 0.950 0.700 CA 1.249 21 residues pruned to eliminate duplicates Z: 37 23.848 2.191 0.193 0.642 0.944 0.556 CA 1.410 37 residues pruned to eliminate duplicates Z: 45 28.476 2.289 0.339 0.677 0.886 0.545 CA 1.343 45 residues pruned to eliminate duplicates Z: 36 29.504 2.393 0.293 0.678 0.943 0.514 CA 1.451 36 residues pruned to eliminate duplicates Z: 10 18.605 2.297 0.769 0.887 1.000 0.556 CA 1.100 10 residues pruned to eliminate duplicates Z: 44 25.565 2.253 0.228 0.541 0.930 0.465 CA 1.455 44 residues pruned to eliminate duplicates Z: 38 24.562 2.312 0.279 0.648 0.892 0.486 CA 1.334 38 residues pruned to eliminate duplicates Z: 44 26.200 2.362 0.224 0.616 0.860 0.535 CA 1.439 44 residues pruned to eliminate duplicates Z: 45 26.860 2.346 0.274 0.610 0.864 0.455 CA 1.412 37 residues pruned to eliminate duplicates Z: 23 21.008 2.146 0.598 0.862 0.773 0.273 CA 1.241 23 residues pruned to eliminate duplicates Z: 43 29.506 2.348 0.325 0.612 0.929 0.405 CA 1.418 43 residues pruned to eliminate duplicates Z: 21 25.089 2.257 0.637 0.852 0.850 0.250 CA 1.322 21 residues pruned to eliminate duplicates Z: 43 27.606 2.294 0.352 0.579 0.857 0.429 CA 1.484 42 residues pruned to eliminate duplicates Z: 8 7.157 2.241 0.161 0.371 1.000 0.286 CA 1.193 8 residues pruned to eliminate duplicates Z: 26 21.582 2.242 0.400 0.659 0.880 0.520 CB 1.347 26 residues pruned to eliminate duplicates Z: 6 4.909 2.202 -0.151 0.280 1.000 0.600 CA 1.506 7 residues pruned to eliminate duplicates 104 residues left after pruning, divided into chains as follows: A: 29 B: 75 CC for partial structure against native data = 11.26 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.701, Connect. = 0.731 for dens.mod. cycle 1 = 0.300, Contrast = 0.744, Connect. = 0.736 for dens.mod. cycle 2 = 0.300, Contrast = 0.836, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.843, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.841, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.837, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.833, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.828, Connect. = 0.775 for dens.mod. cycle 8 = 0.300, Contrast = 0.823, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.819, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1539 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 169 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 12.755 2.420 0.540 0.581 0.800 0.800 CB 1.769 B: 13 12.946 2.254 0.065 0.887 0.917 0.833 CB 1.224 C: 12 13.428 2.279 0.232 0.826 0.909 0.818 CA 1.196 13 residues pruned to eliminate duplicates D: 26 13.357 2.286 -0.045 0.527 0.920 0.560 CA 1.296 E: 37 22.580 2.271 0.285 0.607 0.889 0.444 CA 1.310 20 residues pruned to eliminate duplicates F: 19 22.095 2.282 0.584 0.900 0.944 0.556 CA 1.089 18 residues pruned to eliminate duplicates G: 10 6.287 1.967 0.227 0.299 0.778 0.556 CA 1.397 10 residues pruned to eliminate duplicates H: 15 14.274 2.211 0.225 0.457 1.000 0.500 CB 1.473 6 residues pruned to eliminate duplicates I: 25 13.096 2.211 -0.045 0.588 0.917 0.542 CA 1.269 25 residues pruned to eliminate duplicates J: 25 24.271 2.292 0.326 0.898 0.958 0.625 CA 1.216 18 residues pruned to eliminate duplicates K: 7 7.739 2.189 -0.147 0.880 1.000 0.500 CA 1.226 7 residues pruned to eliminate duplicates L: 15 27.101 2.268 0.510 0.932 1.000 1.000 CB 1.477 15 residues pruned to eliminate duplicates M: 31 20.723 2.191 0.423 0.460 0.933 0.600 CA 1.354 15 residues pruned to eliminate duplicates N: 24 29.908 2.259 0.560 0.862 1.000 0.652 CA 1.299 25 residues pruned to eliminate duplicates O: 25 22.085 2.345 0.334 0.507 0.917 0.458 CA 1.562 25 residues pruned to eliminate duplicates P: 25 23.830 2.174 0.492 0.888 0.958 0.542 CA 1.127 25 residues pruned to eliminate duplicates Q: 14 14.972 2.229 0.088 0.927 1.000 1.000 CA 1.200 13 residues pruned to eliminate duplicates R: 15 23.415 2.281 0.478 0.873 0.929 0.714 CA 1.456 15 residues pruned to eliminate duplicates S: 31 13.799 2.182 0.055 0.504 0.833 0.567 CA 1.308 31 residues pruned to eliminate duplicates T: 14 24.444 2.377 0.400 0.911 1.000 0.692 CA 1.444 14 residues pruned to eliminate duplicates U: 34 21.861 2.352 0.257 0.618 0.848 0.515 CA 1.357 34 residues pruned to eliminate duplicates V: 18 10.824 2.292 -0.045 0.463 0.941 0.529 CA 1.323 18 residues pruned to eliminate duplicates W: 31 21.137 2.247 0.282 0.472 0.933 0.500 CA 1.476 32 residues pruned to eliminate duplicates X: 21 22.492 2.257 0.344 0.887 1.000 0.550 CA 1.195 21 residues pruned to eliminate duplicates Y: 15 23.984 2.313 0.535 0.871 0.857 0.643 CA 1.536 15 residues pruned to eliminate duplicates Z: 25 12.407 1.910 -0.012 0.879 0.958 0.917 CA 1.016 25 residues pruned to eliminate duplicates Z: 9 8.798 2.108 0.145 0.486 0.875 0.375 CB 1.494 9 residues pruned to eliminate duplicates Z: 21 22.961 2.323 0.381 0.899 0.950 0.750 CA 1.204 21 residues pruned to eliminate duplicates Z: 24 20.046 2.132 0.459 0.858 0.957 0.696 CA 1.034 22 residues pruned to eliminate duplicates Z: 44 28.122 2.327 0.229 0.634 0.930 0.628 CA 1.421 38 residues pruned to eliminate duplicates Z: 42 18.119 2.194 0.321 0.476 0.878 0.390 CA 1.139 42 residues pruned to eliminate duplicates Z: 12 10.366 1.936 0.170 0.650 0.818 0.455 CA 1.467 12 residues pruned to eliminate duplicates Z: 16 14.418 2.146 0.534 0.466 0.933 0.733 CA 1.255 16 residues pruned to eliminate duplicates Z: 18 17.963 2.108 0.744 0.809 0.824 0.529 CA 1.099 18 residues pruned to eliminate duplicates Z: 23 26.973 2.121 0.739 0.888 0.909 0.455 CA 1.236 23 residues pruned to eliminate duplicates Z: 9 5.777 1.963 0.008 0.593 0.875 0.625 CB 1.079 Z: 26 24.040 2.171 0.353 0.876 0.960 0.760 CA 1.239 26 residues pruned to eliminate duplicates Z: 13 15.002 2.131 0.581 0.868 0.750 0.500 N 1.252 13 residues pruned to eliminate duplicates Z: 17 15.420 2.072 0.498 0.828 0.875 0.438 CA 1.069 17 residues pruned to eliminate duplicates Z: 8 6.939 2.098 0.014 0.343 1.000 0.571 CB 1.463 Z: 30 17.696 2.227 0.206 0.499 0.862 0.586 CA 1.420 30 residues pruned to eliminate duplicates Z: 37 17.983 2.161 0.222 0.613 0.889 0.500 CA 1.147 37 residues pruned to eliminate duplicates Z: 16 15.512 2.061 0.311 0.503 0.933 0.467 CB 1.583 16 residues pruned to eliminate duplicates Z: 24 15.698 2.271 0.094 0.431 0.957 0.696 CA 1.479 24 residues pruned to eliminate duplicates Z: 54 24.774 2.234 0.196 0.626 0.962 0.472 CA 1.175 54 residues pruned to eliminate duplicates Z: 12 5.099 1.439 0.673 0.257 0.727 0.273 C 1.160 Z: 20 28.658 2.267 0.762 0.876 0.895 0.579 CA 1.337 20 residues pruned to eliminate duplicates Z: 18 16.600 2.000 0.562 0.847 0.882 0.353 CA 1.084 18 residues pruned to eliminate duplicates Z: 19 30.827 2.405 0.575 0.802 1.000 0.611 CA 1.474 21 residues pruned to eliminate duplicates Z: 8 9.255 1.893 0.808 0.846 0.857 0.857 N 0.886 8 residues pruned to eliminate duplicates Z: 20 18.664 2.304 0.174 0.875 0.947 0.526 CA 1.216 20 residues pruned to eliminate duplicates Z: 43 29.231 2.272 0.383 0.635 0.929 0.619 CA 1.363 43 residues pruned to eliminate duplicates Z: 15 9.824 2.074 0.027 0.492 0.929 0.571 CA 1.338 15 residues pruned to eliminate duplicates Z: 27 22.345 2.311 0.415 0.703 0.846 0.500 CA 1.316 27 residues pruned to eliminate duplicates Z: 7 3.201 1.365 0.055 0.573 0.833 0.667 O 1.015 Z: 9 10.438 2.299 -0.044 0.850 0.875 0.625 CB 1.423 9 residues pruned to eliminate duplicates Z: 17 23.623 2.213 0.653 0.863 1.000 0.500 CA 1.185 17 residues pruned to eliminate duplicates Z: 15 13.224 2.131 0.277 0.525 0.929 0.500 CA 1.365 15 residues pruned to eliminate duplicates Z: 7 5.760 1.975 -0.023 0.830 1.000 0.833 CA 0.916 7 residues pruned to eliminate duplicates Z: 18 11.619 2.120 0.032 0.650 0.941 0.765 CA 1.190 18 residues pruned to eliminate duplicates Z: 12 10.647 2.140 0.156 0.592 0.909 0.818 CA 1.308 12 residues pruned to eliminate duplicates Z: 15 20.312 2.188 0.465 0.889 0.929 0.571 CA 1.313 15 residues pruned to eliminate duplicates Z: 26 20.011 2.201 0.188 0.874 0.920 0.600 CA 1.211 26 residues pruned to eliminate duplicates Z: 6 5.265 2.032 0.125 0.738 1.000 0.600 CB 0.832 Z: 16 14.410 1.983 0.343 0.482 0.933 0.467 N 1.525 16 residues pruned to eliminate duplicates Z: 8 5.956 1.903 -0.155 0.493 1.000 0.429 C 1.409 Z: 11 7.468 1.901 0.578 0.612 0.700 0.600 N 1.012 11 residues pruned to eliminate duplicates Z: 21 15.903 2.134 0.253 0.902 0.950 0.750 CA 0.999 21 residues pruned to eliminate duplicates Z: 26 23.391 2.169 0.516 0.882 0.880 0.680 CA 1.170 26 residues pruned to eliminate duplicates Z: 29 23.347 2.284 0.260 0.547 0.929 0.571 CA 1.578 30 residues pruned to eliminate duplicates Z: 19 15.526 2.160 0.093 0.878 0.889 0.778 CA 1.265 19 residues pruned to eliminate duplicates Z: 16 21.544 2.139 0.892 0.835 0.867 0.533 CA 1.188 16 residues pruned to eliminate duplicates Z: 13 7.239 1.846 0.163 0.475 0.833 0.667 CA 1.197 13 residues pruned to eliminate duplicates Z: 29 22.851 2.325 0.309 0.501 0.929 0.500 CA 1.525 29 residues pruned to eliminate duplicates Z: 26 19.461 2.278 0.372 0.528 0.920 0.480 CA 1.317 26 residues pruned to eliminate duplicates Z: 7 3.302 1.619 0.228 0.452 0.833 0.500 C 0.855 Z: 15 17.364 2.003 0.536 0.898 1.000 0.500 CA 1.079 15 residues pruned to eliminate duplicates Z: 28 24.834 2.343 0.366 0.481 0.963 0.556 CA 1.581 29 residues pruned to eliminate duplicates Z: 44 22.258 2.242 0.280 0.604 0.814 0.395 CA 1.316 44 residues pruned to eliminate duplicates Z: 11 9.231 1.958 0.606 0.799 0.900 0.500 CA 0.794 11 residues pruned to eliminate duplicates Z: 12 9.259 2.137 0.223 0.497 0.818 0.727 CA 1.309 12 residues pruned to eliminate duplicates Z: 9 9.611 1.854 0.154 0.833 1.000 0.875 CA 1.191 9 residues pruned to eliminate duplicates Z: 33 15.763 2.149 0.185 0.517 0.844 0.469 CA 1.275 33 residues pruned to eliminate duplicates Z: 18 13.011 1.969 0.088 0.764 1.000 0.765 CA 1.165 18 residues pruned to eliminate duplicates Z: 13 14.175 2.171 0.382 0.848 0.917 0.250 CA 1.104 13 residues pruned to eliminate duplicates Z: 6 5.810 1.737 0.652 0.686 1.000 0.600 CA 0.764 Z: 6 3.616 1.684 0.347 0.299 0.800 0.600 CA 1.115 Z: 15 9.521 2.043 0.025 0.495 0.857 0.571 CA 1.424 15 residues pruned to eliminate duplicates Z: 9 9.276 2.204 0.503 0.853 0.750 0.625 CA 0.975 9 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 3.360 1.904 -0.108 0.287 1.000 0.600 CA 1.124 6 residues pruned to eliminate duplicates Z: 30 22.029 2.313 0.300 0.488 0.966 0.483 CA 1.426 34 residues pruned to eliminate duplicates Z: 6 6.534 1.642 0.673 0.454 1.000 0.400 N 1.114 6 residues pruned to eliminate duplicates Z: 30 23.498 2.309 0.351 0.519 0.966 0.517 CA 1.423 30 residues pruned to eliminate duplicates Z: 16 11.971 2.202 0.276 0.506 0.867 0.667 CA 1.262 16 residues pruned to eliminate duplicates Z: 31 21.320 2.282 0.310 0.492 0.933 0.467 CA 1.406 31 residues pruned to eliminate duplicates Z: 28 21.050 2.376 0.218 0.519 0.889 0.556 CA 1.545 28 residues pruned to eliminate duplicates Z: 16 10.142 2.179 0.118 0.464 0.867 0.667 CA 1.286 16 residues pruned to eliminate duplicates Z: 31 21.134 2.263 0.439 0.504 0.867 0.567 CA 1.362 31 residues pruned to eliminate duplicates Z: 31 18.792 2.275 0.226 0.455 0.867 0.567 CA 1.486 31 residues pruned to eliminate duplicates Z: 30 19.479 2.298 0.244 0.421 0.966 0.517 CA 1.424 30 residues pruned to eliminate duplicates Z: 31 20.297 2.231 0.379 0.410 0.933 0.567 CA 1.418 31 residues pruned to eliminate duplicates Z: 30 20.588 2.285 0.291 0.455 0.931 0.517 CA 1.457 30 residues pruned to eliminate duplicates Z: 31 21.711 2.241 0.385 0.468 0.967 0.500 CA 1.365 31 residues pruned to eliminate duplicates Z: 16 16.943 2.302 0.364 0.483 0.933 0.533 CB 1.518 16 residues pruned to eliminate duplicates Z: 16 15.342 2.251 0.477 0.408 0.867 0.467 CA 1.515 16 residues pruned to eliminate duplicates Z: 16 16.181 2.244 0.389 0.451 0.933 0.400 CA 1.511 16 residues pruned to eliminate duplicates Z: 17 16.543 2.232 0.428 0.409 0.938 0.438 CA 1.523 17 residues pruned to eliminate duplicates Z: 16 17.766 2.269 0.489 0.456 0.933 0.333 CA 1.522 16 residues pruned to eliminate duplicates Z: 17 17.535 2.300 0.494 0.470 0.938 0.375 CA 1.402 17 residues pruned to eliminate duplicates Z: 20 15.078 2.199 0.359 0.411 1.000 0.316 CA 1.270 20 residues pruned to eliminate duplicates Z: 17 12.494 2.130 0.218 0.475 0.938 0.438 CB 1.317 17 residues pruned to eliminate duplicates Z: 16 16.967 2.294 0.474 0.454 0.867 0.467 CB 1.567 16 residues pruned to eliminate duplicates Z: 15 19.649 2.364 0.556 0.481 0.929 0.500 CB 1.566 15 residues pruned to eliminate duplicates Z: 10 13.006 2.313 0.428 0.586 0.778 0.444 CA 1.555 10 residues pruned to eliminate duplicates Z: 44 29.720 2.310 0.358 0.661 0.884 0.698 CA 1.408 45 residues pruned to eliminate duplicates Z: 24 26.007 2.336 0.365 0.898 0.913 0.478 CA 1.332 24 residues pruned to eliminate duplicates Z: 32 28.684 2.295 0.400 0.690 0.903 0.484 CA 1.492 32 residues pruned to eliminate duplicates Z: 34 29.151 2.299 0.440 0.710 0.939 0.606 CA 1.348 34 residues pruned to eliminate duplicates Z: 22 22.588 2.285 0.479 0.665 0.857 0.524 CA 1.460 22 residues pruned to eliminate duplicates Z: 23 26.780 2.343 0.384 0.693 1.000 0.636 CA 1.476 23 residues pruned to eliminate duplicates Z: 56 29.271 2.274 0.311 0.638 0.891 0.455 CA 1.305 56 residues pruned to eliminate duplicates Z: 32 25.688 2.232 0.330 0.684 0.871 0.516 CA 1.507 32 residues pruned to eliminate duplicates Z: 33 25.261 2.270 0.330 0.709 0.938 0.625 CA 1.305 33 residues pruned to eliminate duplicates Z: 39 23.068 2.195 0.309 0.632 0.816 0.579 CA 1.410 39 residues pruned to eliminate duplicates Z: 33 28.949 2.320 0.335 0.696 0.938 0.562 CA 1.474 33 residues pruned to eliminate duplicates Z: 39 29.720 2.189 0.379 0.713 0.947 0.711 CA 1.389 39 residues pruned to eliminate duplicates Z: 74 40.517 2.326 0.351 0.667 0.918 0.466 CA 1.409 75 residues pruned to eliminate duplicates Z: 27 24.377 2.130 0.525 0.875 0.962 0.577 CA 1.113 27 residues pruned to eliminate duplicates Z: 34 25.552 2.287 0.340 0.682 0.879 0.576 CA 1.397 34 residues pruned to eliminate duplicates Z: 50 26.472 2.295 0.342 0.585 0.898 0.633 CA 1.260 50 residues pruned to eliminate duplicates Z: 21 26.304 2.182 0.546 0.844 0.900 0.350 CA 1.441 21 residues pruned to eliminate duplicates Z: 41 26.654 2.246 0.322 0.656 0.850 0.400 CA 1.445 41 residues pruned to eliminate duplicates Z: 45 30.426 2.323 0.299 0.664 0.932 0.455 CA 1.401 45 residues pruned to eliminate duplicates Z: 11 8.801 2.107 0.096 0.685 0.800 0.300 CA 1.272 11 residues pruned to eliminate duplicates Z: 12 11.724 2.096 0.293 0.630 0.909 0.364 CA 1.270 12 residues pruned to eliminate duplicates Z: 10 9.119 2.100 0.170 0.731 0.778 0.111 CA 1.292 10 residues pruned to eliminate duplicates Z: 11 10.469 2.111 0.103 0.668 0.800 0.300 CA 1.521 11 residues pruned to eliminate duplicates Z: 43 23.437 2.274 0.169 0.647 0.905 0.500 CA 1.310 43 residues pruned to eliminate duplicates Z: 54 31.552 2.296 0.337 0.616 0.962 0.472 CA 1.315 54 residues pruned to eliminate duplicates Z: 54 28.495 2.355 0.213 0.608 0.849 0.604 CA 1.457 54 residues pruned to eliminate duplicates Z: 36 19.990 2.294 0.125 0.587 0.886 0.543 CA 1.360 36 residues pruned to eliminate duplicates Z: 34 21.536 2.301 0.210 0.589 0.939 0.515 CA 1.316 34 residues pruned to eliminate duplicates Z: 45 23.564 2.259 0.228 0.673 0.932 0.705 CA 1.172 45 residues pruned to eliminate duplicates Z: 40 24.541 2.297 0.239 0.630 0.897 0.513 CA 1.362 40 residues pruned to eliminate duplicates Z: 25 10.400 1.990 0.130 0.453 0.917 0.458 CA 1.081 25 residues pruned to eliminate duplicates Z: 54 27.928 2.272 0.179 0.617 0.906 0.528 CA 1.416 52 residues pruned to eliminate duplicates Z: 9 3.539 1.841 -0.162 0.556 0.875 0.250 CA 0.877 9 residues pruned to eliminate duplicates Z: 31 24.236 2.381 0.346 0.660 0.933 0.600 CA 1.275 31 residues pruned to eliminate duplicates Z: 28 21.553 2.303 0.258 0.573 0.963 0.481 CA 1.386 28 residues pruned to eliminate duplicates Z: 53 26.858 2.261 0.231 0.619 0.942 0.519 CA 1.269 53 residues pruned to eliminate duplicates Z: 23 9.575 2.259 0.022 0.407 0.727 0.409 CA 1.340 23 residues pruned to eliminate duplicates Z: 52 29.938 2.300 0.243 0.636 0.922 0.549 CA 1.400 52 residues pruned to eliminate duplicates Z: 34 19.056 2.277 0.103 0.602 0.879 0.394 CA 1.364 34 residues pruned to eliminate duplicates Z: 16 9.144 2.168 0.310 0.365 0.733 0.400 CA 1.311 16 residues pruned to eliminate duplicates Z: 23 13.432 2.298 -0.001 0.503 0.864 0.455 CA 1.441 23 residues pruned to eliminate duplicates Z: 22 25.390 2.245 0.590 0.695 0.952 0.524 CA 1.365 22 residues pruned to eliminate duplicates Z: 34 25.800 2.341 0.336 0.625 0.939 0.424 CA 1.359 34 residues pruned to eliminate duplicates Z: 15 11.676 2.212 0.389 0.582 0.714 0.357 CA 1.314 15 residues pruned to eliminate duplicates Z: 61 35.856 2.324 0.385 0.650 0.900 0.567 CA 1.389 61 residues pruned to eliminate duplicates Z: 41 23.201 2.305 0.143 0.651 0.875 0.375 CA 1.382 41 residues pruned to eliminate duplicates Z: 37 21.216 2.161 0.424 0.576 0.806 0.361 CA 1.326 37 residues pruned to eliminate duplicates Z: 46 26.421 2.332 0.220 0.594 0.911 0.511 CA 1.389 46 residues pruned to eliminate duplicates Z: 45 24.317 2.157 0.367 0.671 0.909 0.455 CA 1.168 45 residues pruned to eliminate duplicates Z: 54 29.576 2.256 0.302 0.623 0.943 0.491 CA 1.306 54 residues pruned to eliminate duplicates Z: 31 22.996 2.309 0.333 0.634 0.833 0.400 CA 1.444 32 residues pruned to eliminate duplicates Z: 22 31.840 2.271 0.715 0.903 1.000 0.524 CA 1.272 22 residues pruned to eliminate duplicates Z: 31 26.351 2.283 0.428 0.637 0.933 0.367 CA 1.390 32 residues pruned to eliminate duplicates Z: 21 24.915 2.259 0.638 0.896 0.900 0.500 CA 1.198 21 residues pruned to eliminate duplicates Z: 52 26.760 2.280 0.206 0.610 0.882 0.412 CA 1.392 52 residues pruned to eliminate duplicates Z: 32 25.301 2.276 0.332 0.629 0.935 0.323 CA 1.419 31 residues pruned to eliminate duplicates Z: 23 21.976 2.129 0.525 0.855 0.864 0.409 CA 1.234 23 residues pruned to eliminate duplicates Z: 29 25.731 2.198 0.566 0.620 0.893 0.393 CB 1.413 31 residues pruned to eliminate duplicates Z: 15 18.177 2.247 0.490 0.861 1.000 0.357 CA 1.066 15 residues pruned to eliminate duplicates Z: 36 23.272 2.208 0.412 0.573 0.829 0.429 CB 1.419 36 residues pruned to eliminate duplicates Z: 30 22.977 2.299 0.355 0.669 0.828 0.276 CA 1.416 30 residues pruned to eliminate duplicates Z: 44 18.097 2.122 0.217 0.519 0.884 0.442 CA 1.187 44 residues pruned to eliminate duplicates Z: 53 28.020 2.304 0.237 0.624 0.923 0.365 CA 1.314 53 residues pruned to eliminate duplicates Z: 19 15.103 2.209 0.466 0.545 0.722 0.222 CA 1.457 19 residues pruned to eliminate duplicates Z: 47 29.929 2.311 0.325 0.608 0.891 0.500 CA 1.459 47 residues pruned to eliminate duplicates Z: 45 26.136 2.213 0.432 0.559 0.864 0.318 CA 1.360 45 residues pruned to eliminate duplicates 106 residues left after pruning, divided into chains as follows: A: 30 B: 76 CC for partial structure against native data = 11.24 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.695, Connect. = 0.731 for dens.mod. cycle 1 = 0.300, Contrast = 0.737, Connect. = 0.734 for dens.mod. cycle 2 = 0.300, Contrast = 0.830, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.838, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.837, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.834, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.830, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.826, Connect. = 0.775 for dens.mod. cycle 8 = 0.300, Contrast = 0.822, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.817, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1552 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 150 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 14 15.985 2.317 0.373 0.529 0.923 0.538 CB 1.468 B: 9 11.948 2.187 0.086 0.876 0.875 0.875 CA 1.478 C: 14 13.114 1.979 0.290 0.785 0.923 0.462 CB 1.201 D: 26 14.663 2.210 0.034 0.527 0.960 0.440 CA 1.301 3 residues pruned to eliminate duplicates E: 7 4.055 2.170 -0.141 0.335 0.833 0.333 CB 1.277 7 residues pruned to eliminate duplicates F: 15 17.628 2.197 0.070 0.925 1.000 0.929 CA 1.407 9 residues pruned to eliminate duplicates G: 28 16.641 2.142 0.121 0.524 0.889 0.519 CA 1.466 28 residues pruned to eliminate duplicates H: 23 33.598 2.304 0.816 0.886 0.955 0.682 CA 1.294 19 residues pruned to eliminate duplicates I: 28 18.859 2.209 0.316 0.467 0.926 0.556 CA 1.394 13 residues pruned to eliminate duplicates J: 32 15.955 2.239 0.132 0.561 0.806 0.419 CA 1.321 32 residues pruned to eliminate duplicates K: 8 6.846 2.275 -0.060 0.334 0.857 0.571 CA 1.694 L: 15 21.640 2.222 0.388 0.863 0.929 0.571 CB 1.482 15 residues pruned to eliminate duplicates M: 22 14.592 2.217 0.022 0.678 0.952 0.619 CA 1.253 22 residues pruned to eliminate duplicates N: 16 13.170 2.075 0.230 0.858 0.933 0.867 CA 1.051 14 residues pruned to eliminate duplicates O: 17 20.636 2.222 0.351 0.870 0.938 0.562 CA 1.338 17 residues pruned to eliminate duplicates P: 15 16.916 2.182 0.258 0.834 0.929 0.429 CA 1.330 15 residues pruned to eliminate duplicates Q: 11 8.955 2.306 -0.056 0.552 0.900 0.600 CA 1.375 11 residues pruned to eliminate duplicates R: 30 21.270 2.302 0.291 0.487 0.966 0.621 CA 1.394 30 residues pruned to eliminate duplicates S: 23 17.639 2.074 0.284 0.890 0.909 0.455 CA 1.117 16 residues pruned to eliminate duplicates T: 44 24.205 2.202 0.345 0.569 0.860 0.419 CA 1.355 35 residues pruned to eliminate duplicates U: 18 20.598 2.164 0.437 0.858 0.941 0.588 CA 1.257 18 residues pruned to eliminate duplicates V: 31 23.407 2.289 0.362 0.501 0.967 0.567 CA 1.417 29 residues pruned to eliminate duplicates W: 19 12.898 2.187 0.260 0.559 0.833 0.556 CA 1.249 19 residues pruned to eliminate duplicates X: 25 30.433 2.266 0.437 0.837 0.958 0.542 CA 1.488 33 residues pruned to eliminate duplicates Y: 31 20.490 2.271 0.271 0.510 0.900 0.433 CA 1.426 31 residues pruned to eliminate duplicates Z: 31 21.383 2.282 0.245 0.530 0.933 0.633 CA 1.430 31 residues pruned to eliminate duplicates Z: 30 19.451 2.191 0.281 0.577 0.966 0.586 CA 1.237 30 residues pruned to eliminate duplicates Z: 46 21.272 2.253 0.254 0.573 0.889 0.511 CA 1.176 46 residues pruned to eliminate duplicates Z: 18 15.842 2.038 0.399 0.912 0.941 0.588 CA 1.014 18 residues pruned to eliminate duplicates Z: 6 3.743 2.020 -0.246 0.837 1.000 1.000 CA 0.822 6 residues pruned to eliminate duplicates Z: 26 10.879 2.140 0.007 0.582 0.840 0.640 CA 1.111 26 residues pruned to eliminate duplicates Z: 16 11.709 2.150 0.305 0.413 0.867 0.467 CA 1.362 16 residues pruned to eliminate duplicates Z: 15 10.796 2.213 0.211 0.499 0.714 0.429 CA 1.509 15 residues pruned to eliminate duplicates Z: 16 12.527 2.098 0.404 0.837 0.933 0.733 CA 0.880 16 residues pruned to eliminate duplicates Z: 19 15.633 2.061 0.383 0.888 1.000 0.500 CA 0.931 19 residues pruned to eliminate duplicates Z: 19 11.458 2.189 0.122 0.564 0.889 0.556 CA 1.164 19 residues pruned to eliminate duplicates Z: 17 9.989 2.089 -0.033 0.552 0.875 0.625 CA 1.343 17 residues pruned to eliminate duplicates Z: 28 16.579 2.077 0.186 0.805 0.889 0.481 CA 1.117 28 residues pruned to eliminate duplicates Z: 16 25.965 2.247 0.515 0.930 1.000 0.733 CA 1.377 16 residues pruned to eliminate duplicates Z: 16 18.624 2.077 0.799 0.875 0.867 0.400 CA 1.080 16 residues pruned to eliminate duplicates Z: 25 29.428 2.242 0.674 0.884 0.875 0.750 CA 1.322 25 residues pruned to eliminate duplicates Z: 7 8.637 2.145 0.158 0.866 1.000 0.833 CA 1.040 7 residues pruned to eliminate duplicates Z: 32 18.520 2.187 0.231 0.465 0.903 0.516 CA 1.418 32 residues pruned to eliminate duplicates Z: 51 24.489 2.238 0.244 0.614 0.820 0.440 CA 1.362 51 residues pruned to eliminate duplicates Z: 74 36.740 2.331 0.235 0.669 0.945 0.630 CA 1.352 74 residues pruned to eliminate duplicates Z: 16 19.307 2.256 0.417 0.854 0.867 0.533 CA 1.329 15 residues pruned to eliminate duplicates Z: 16 18.012 2.122 0.832 0.866 0.800 0.333 CA 1.095 25 residues pruned to eliminate duplicates Z: 33 16.303 2.125 0.193 0.489 0.844 0.500 CA 1.363 33 residues pruned to eliminate duplicates 8 1.950 1.504 0.064 0.410 1.000 0.714 CB 0.506 ? Z: 15 12.798 2.197 0.347 0.513 0.786 0.286 CB 1.452 15 residues pruned to eliminate duplicates Z: 12 7.517 1.905 0.469 0.373 0.818 0.273 CB 1.135 12 residues pruned to eliminate duplicates Z: 7 6.712 2.152 0.033 0.836 1.000 0.667 CA 0.922 7 residues pruned to eliminate duplicates Z: 21 25.260 2.228 0.779 0.893 0.850 0.550 CA 1.204 21 residues pruned to eliminate duplicates Z: 8 8.332 2.063 -0.121 0.723 1.000 0.571 CA 1.420 8 residues pruned to eliminate duplicates Z: 6 4.771 1.703 0.252 0.743 1.000 1.000 CB 0.805 Z: 46 24.344 2.322 0.246 0.609 0.844 0.444 CA 1.340 46 residues pruned to eliminate duplicates Z: 16 12.575 1.974 0.157 0.884 1.000 0.800 CA 1.027 16 residues pruned to eliminate duplicates Z: 15 10.233 2.223 0.176 0.798 0.571 0.500 CA 1.411 15 residues pruned to eliminate duplicates Z: 23 16.558 2.055 0.380 0.850 0.864 0.545 CA 1.067 23 residues pruned to eliminate duplicates Z: 32 14.487 2.071 0.233 0.443 0.903 0.516 CA 1.195 32 residues pruned to eliminate duplicates Z: 8 7.027 1.597 0.303 0.728 0.857 0.857 O 1.213 Z: 30 17.493 2.126 0.359 0.472 0.897 0.552 CA 1.290 30 residues pruned to eliminate duplicates Z: 7 7.051 1.792 0.134 0.630 1.000 0.667 C 1.254 Z: 21 21.364 2.203 0.665 0.879 0.850 0.350 CA 1.111 21 residues pruned to eliminate duplicates Z: 30 19.814 2.248 0.242 0.490 0.966 0.724 CA 1.379 30 residues pruned to eliminate duplicates Z: 18 12.132 2.216 0.169 0.483 0.941 0.706 CA 1.228 18 residues pruned to eliminate duplicates Z: 24 24.907 2.251 0.378 0.897 0.870 0.739 CA 1.379 24 residues pruned to eliminate duplicates Z: 23 16.156 2.219 0.293 0.470 0.818 0.455 CA 1.513 23 residues pruned to eliminate duplicates Z: 10 10.365 1.903 0.272 0.662 0.889 0.778 N 1.382 Z: 11 9.588 2.083 -0.126 0.920 1.000 0.900 CA 1.173 11 residues pruned to eliminate duplicates Z: 7 8.037 1.996 0.296 0.796 0.833 0.333 CA 1.175 7 residues pruned to eliminate duplicates Z: 7 4.493 1.631 0.216 0.534 0.833 0.500 CB 1.073 7 residues pruned to eliminate duplicates Z: 21 21.259 2.303 0.493 0.892 0.900 0.350 CA 1.104 21 residues pruned to eliminate duplicates 6 1.791 1.579 0.387 0.383 0.600 0.400 CB 0.690 ? Z: 13 10.548 2.029 -0.171 0.892 0.917 0.917 CB 1.419 13 residues pruned to eliminate duplicates Z: 31 17.210 2.139 0.101 0.552 0.933 0.500 CA 1.359 31 residues pruned to eliminate duplicates Z: 48 20.070 2.250 0.263 0.674 0.830 0.426 CA 1.057 48 residues pruned to eliminate duplicates Z: 45 25.707 2.210 0.371 0.551 0.886 0.455 CA 1.373 35 residues pruned to eliminate duplicates Z: 37 18.615 2.199 0.139 0.611 0.889 0.528 CA 1.254 37 residues pruned to eliminate duplicates Z: 20 15.738 2.094 0.146 0.679 1.000 0.579 CA 1.277 20 residues pruned to eliminate duplicates Z: 21 20.353 2.160 0.702 0.866 0.750 0.350 CA 1.208 21 residues pruned to eliminate duplicates Z: 16 13.727 2.131 0.433 0.881 0.933 0.667 CA 0.900 16 residues pruned to eliminate duplicates Z: 12 8.258 2.172 0.020 0.439 1.000 0.727 CA 1.197 8 residues pruned to eliminate duplicates Z: 9 4.485 1.726 0.155 0.441 0.750 0.375 CB 1.127 Z: 26 25.470 2.205 0.456 0.925 0.960 0.720 CA 1.160 26 residues pruned to eliminate duplicates Z: 7 7.943 2.071 0.033 0.768 1.000 0.833 CA 1.195 7 residues pruned to eliminate duplicates Z: 47 26.784 2.178 0.323 0.614 0.891 0.435 CA 1.380 47 residues pruned to eliminate duplicates 6 1.629 1.978 -0.197 0.844 1.000 1.000 CA 0.341 ? Using tripeptides from previous cycle as seeds Z: 7 4.387 2.012 0.055 0.387 1.000 0.667 CA 0.952 7 residues pruned to eliminate duplicates Z: 31 20.932 2.273 0.317 0.482 0.933 0.467 CA 1.393 31 residues pruned to eliminate duplicates Z: 30 19.493 2.285 0.269 0.488 0.931 0.448 CA 1.357 30 residues pruned to eliminate duplicates Z: 29 20.114 2.308 0.269 0.502 0.857 0.536 CA 1.511 29 residues pruned to eliminate duplicates Z: 31 20.496 2.310 0.261 0.508 0.900 0.433 CA 1.417 31 residues pruned to eliminate duplicates Z: 26 23.847 2.371 0.400 0.533 0.920 0.560 CA 1.513 26 residues pruned to eliminate duplicates Z: 6 2.580 1.247 0.786 0.251 0.800 0.800 O 0.862 6 residues pruned to eliminate duplicates Z: 19 17.923 2.320 0.396 0.453 1.000 0.278 CA 1.368 19 residues pruned to eliminate duplicates Z: 30 22.717 2.313 0.294 0.467 0.966 0.621 CA 1.509 30 residues pruned to eliminate duplicates Z: 6 5.209 1.609 0.883 0.377 0.800 0.400 N 1.096 6 residues pruned to eliminate duplicates Z: 16 18.554 2.240 0.426 0.474 1.000 0.467 CA 1.540 16 residues pruned to eliminate duplicates Z: 30 22.359 2.290 0.450 0.446 0.966 0.483 CA 1.369 30 residues pruned to eliminate duplicates Z: 27 27.138 2.283 0.502 0.801 0.885 0.500 CA 1.349 27 residues pruned to eliminate duplicates Z: 13 17.173 2.554 0.133 0.493 0.917 0.583 CA 1.881 13 residues pruned to eliminate duplicates Z: 57 31.356 2.321 0.275 0.624 0.911 0.518 CA 1.383 57 residues pruned to eliminate duplicates Z: 12 19.534 2.390 0.230 0.876 1.000 0.545 CB 1.456 12 residues pruned to eliminate duplicates Z: 17 12.491 2.283 0.267 0.475 0.750 0.312 CA 1.477 17 residues pruned to eliminate duplicates Z: 51 30.837 2.321 0.274 0.602 0.960 0.600 CA 1.394 51 residues pruned to eliminate duplicates Z: 35 24.613 2.301 0.354 0.651 0.824 0.529 CA 1.429 35 residues pruned to eliminate duplicates Z: 32 32.724 2.316 0.482 0.740 0.968 0.548 CA 1.426 32 residues pruned to eliminate duplicates Z: 13 22.257 2.309 0.550 0.901 0.917 0.667 CA 1.398 13 residues pruned to eliminate duplicates Z: 41 28.311 2.330 0.304 0.661 0.900 0.675 CA 1.409 41 residues pruned to eliminate duplicates Z: 21 28.321 2.435 0.509 0.763 0.950 0.650 CA 1.436 21 residues pruned to eliminate duplicates Z: 53 29.385 2.304 0.325 0.644 0.923 0.462 CA 1.265 53 residues pruned to eliminate duplicates Z: 32 27.145 2.273 0.386 0.710 0.871 0.581 CA 1.468 32 residues pruned to eliminate duplicates Z: 23 23.242 2.282 0.462 0.692 0.864 0.500 CA 1.443 23 residues pruned to eliminate duplicates Z: 76 38.230 2.291 0.375 0.639 0.893 0.467 CA 1.377 76 residues pruned to eliminate duplicates Z: 32 29.063 2.327 0.459 0.725 0.903 0.484 CA 1.390 32 residues pruned to eliminate duplicates Z: 31 24.751 2.264 0.467 0.734 0.867 0.367 CA 1.272 31 residues pruned to eliminate duplicates Z: 44 24.430 2.289 0.299 0.613 0.884 0.558 CA 1.274 44 residues pruned to eliminate duplicates Z: 45 30.646 2.317 0.371 0.660 0.886 0.591 CA 1.414 45 residues pruned to eliminate duplicates Z: 53 29.968 2.272 0.270 0.606 0.904 0.462 CA 1.441 52 residues pruned to eliminate duplicates Z: 7 9.229 2.195 0.411 0.882 0.833 0.167 CA 1.056 7 residues pruned to eliminate duplicates Z: 31 18.861 2.279 0.164 0.531 0.867 0.400 CA 1.453 31 residues pruned to eliminate duplicates Z: 10 9.245 2.164 0.116 0.715 0.778 0.000 CA 1.350 10 residues pruned to eliminate duplicates Z: 28 14.690 2.214 0.132 0.509 0.926 0.444 CA 1.207 28 residues pruned to eliminate duplicates Z: 38 21.534 2.171 0.279 0.586 0.865 0.514 CA 1.358 38 residues pruned to eliminate duplicates Z: 45 21.872 2.252 0.276 0.632 0.909 0.477 CA 1.116 45 residues pruned to eliminate duplicates Z: 61 29.661 2.226 0.338 0.650 0.883 0.483 CA 1.265 61 residues pruned to eliminate duplicates Z: 51 20.277 2.191 0.246 0.511 0.860 0.440 CA 1.208 51 residues pruned to eliminate duplicates Z: 52 32.563 2.291 0.398 0.582 0.922 0.529 CA 1.427 53 residues pruned to eliminate duplicates Z: 23 23.972 2.186 0.649 0.886 0.955 0.636 CA 1.071 23 residues pruned to eliminate duplicates Z: 31 16.967 2.277 -0.046 0.585 0.933 0.500 CA 1.408 31 residues pruned to eliminate duplicates Z: 33 25.377 2.267 0.289 0.598 0.906 0.438 CA 1.543 34 residues pruned to eliminate duplicates Z: 23 21.103 2.167 0.434 0.867 0.955 0.500 CA 1.110 23 residues pruned to eliminate duplicates Z: 32 17.304 2.207 0.343 0.611 0.710 0.387 CA 1.331 32 residues pruned to eliminate duplicates Z: 15 18.816 2.277 0.502 0.858 0.929 0.714 CA 1.166 15 residues pruned to eliminate duplicates Z: 54 27.896 2.277 0.300 0.614 0.887 0.377 CA 1.310 54 residues pruned to eliminate duplicates Z: 13 18.356 2.319 0.542 0.888 0.833 0.250 CA 1.281 13 residues pruned to eliminate duplicates Z: 32 25.690 2.339 0.492 0.629 0.871 0.452 CA 1.344 32 residues pruned to eliminate duplicates Z: 43 25.188 2.206 0.438 0.563 0.881 0.429 CA 1.308 42 residues pruned to eliminate duplicates Z: 21 20.714 2.218 0.591 0.878 0.900 0.450 CA 1.058 21 residues pruned to eliminate duplicates Z: 52 29.719 2.281 0.337 0.609 0.902 0.431 CA 1.364 57 residues pruned to eliminate duplicates Z: 23 29.451 2.130 0.948 0.896 0.909 0.409 CA 1.192 23 residues pruned to eliminate duplicates Z: 32 20.355 2.223 0.401 0.614 0.806 0.323 CA 1.306 32 residues pruned to eliminate duplicates Z: 21 17.491 2.246 0.604 0.620 0.700 0.350 CA 1.385 21 residues pruned to eliminate duplicates Z: 28 27.166 2.206 0.629 0.600 0.926 0.333 CB 1.428 23 residues pruned to eliminate duplicates Z: 17 16.986 2.063 0.898 0.813 0.812 0.375 CA 1.017 17 residues pruned to eliminate duplicates Z: 26 18.899 2.211 0.570 0.631 0.680 0.160 CA 1.416 26 residues pruned to eliminate duplicates Z: 54 27.544 2.275 0.369 0.585 0.868 0.453 CA 1.290 54 residues pruned to eliminate duplicates Z: 44 25.200 2.273 0.282 0.559 0.837 0.372 CA 1.488 44 residues pruned to eliminate duplicates Z: 55 25.017 2.262 0.219 0.605 0.870 0.500 CA 1.283 55 residues pruned to eliminate duplicates Z: 23 25.047 2.308 0.637 0.675 0.909 0.318 CA 1.323 23 residues pruned to eliminate duplicates Z: 54 23.380 2.211 0.266 0.588 0.849 0.453 CA 1.242 54 residues pruned to eliminate duplicates Z: 53 26.985 2.263 0.311 0.612 0.808 0.385 CA 1.405 53 residues pruned to eliminate duplicates Z: 19 16.465 2.263 0.492 0.580 0.833 0.444 CA 1.277 19 residues pruned to eliminate duplicates Z: 34 23.220 2.265 0.370 0.546 0.848 0.364 CA 1.469 34 residues pruned to eliminate duplicates 107 residues left after pruning, divided into chains as follows: A: 31 B: 76 CC for partial structure against native data = 11.40 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.698, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.734, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.827, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.835, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.833, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.830, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.826, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.822, Connect. = 0.775 for dens.mod. cycle 8 = 0.300, Contrast = 0.818, Connect. = 0.776 for dens.mod. cycle 9 = 0.300, Contrast = 0.814, Connect. = 0.777 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1546 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 160 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 19 18.092 2.156 0.437 0.482 0.944 0.500 CB 1.484 B: 15 13.493 2.034 0.105 0.901 0.929 0.857 CA 1.233 C: 29 16.615 2.251 0.098 0.551 0.893 0.429 CA 1.354 D: 59 30.769 2.295 0.222 0.633 0.931 0.466 CA 1.365 44 residues pruned to eliminate duplicates E: 14 20.709 2.311 0.219 0.927 1.000 1.000 CA 1.429 14 residues pruned to eliminate duplicates F: 17 14.032 2.086 0.252 0.886 0.938 0.875 CA 1.034 11 residues pruned to eliminate duplicates G: 25 25.535 2.217 0.252 0.877 1.000 0.875 CA 1.363 25 residues pruned to eliminate duplicates H: 31 21.392 2.309 0.270 0.444 0.967 0.433 CA 1.460 19 residues pruned to eliminate duplicates I: 51 27.599 2.316 0.249 0.611 0.920 0.560 CA 1.320 51 residues pruned to eliminate duplicates J: 27 19.035 2.104 0.211 0.837 0.962 0.769 CA 1.139 27 residues pruned to eliminate duplicates K: 57 22.943 2.185 0.136 0.606 0.875 0.607 CA 1.276 57 residues pruned to eliminate duplicates L: 7 9.181 2.297 0.374 0.546 1.000 0.500 CB 1.135 7 residues pruned to eliminate duplicates M: 23 17.083 2.128 0.407 0.886 0.864 0.636 CA 1.017 17 residues pruned to eliminate duplicates N: 27 21.715 2.251 0.397 0.487 0.885 0.577 CA 1.551 25 residues pruned to eliminate duplicates O: 51 26.129 2.288 0.310 0.592 0.860 0.560 CA 1.312 51 residues pruned to eliminate duplicates P: 25 20.227 2.222 0.333 0.877 0.833 0.583 CA 1.215 25 residues pruned to eliminate duplicates Q: 16 19.560 2.240 0.362 0.895 0.867 0.533 CA 1.369 16 residues pruned to eliminate duplicates R: 23 15.509 2.113 0.392 0.845 0.773 0.500 CA 1.082 23 residues pruned to eliminate duplicates S: 14 12.767 2.069 0.035 0.867 1.000 0.923 CA 1.210 14 residues pruned to eliminate duplicates T: 20 17.639 2.061 0.418 0.838 0.947 0.526 CA 1.092 20 residues pruned to eliminate duplicates U: 10 8.300 2.080 -0.078 0.820 1.000 0.667 CB 1.093 10 residues pruned to eliminate duplicates V: 7 6.135 2.138 -0.040 0.872 1.000 0.833 CB 0.889 7 residues pruned to eliminate duplicates W: 22 17.937 2.223 0.354 0.803 0.857 0.429 CA 1.164 22 residues pruned to eliminate duplicates X: 14 19.150 2.064 0.741 0.795 0.846 0.385 CA 1.348 13 residues pruned to eliminate duplicates Y: 9 7.009 1.876 0.304 0.700 0.875 0.500 CA 0.965 9 residues pruned to eliminate duplicates Z: 76 37.907 2.327 0.354 0.651 0.947 0.613 CA 1.274 72 residues pruned to eliminate duplicates Z: 9 5.685 2.135 -0.280 0.807 1.000 0.750 CB 1.000 9 residues pruned to eliminate duplicates Z: 8 5.027 2.029 0.005 0.857 1.000 1.000 CB 0.687 8 residues pruned to eliminate duplicates Z: 21 24.181 2.233 0.641 0.843 0.800 0.550 CA 1.374 21 residues pruned to eliminate duplicates Z: 14 22.396 2.368 0.354 0.867 0.923 0.538 CA 1.536 14 residues pruned to eliminate duplicates Z: 25 26.999 2.227 0.474 0.889 0.958 0.333 CA 1.261 25 residues pruned to eliminate duplicates Z: 31 22.906 2.321 0.330 0.525 0.967 0.633 CA 1.368 31 residues pruned to eliminate duplicates Z: 15 12.677 2.202 0.110 0.482 1.000 0.357 CB 1.412 16 residues pruned to eliminate duplicates Z: 6 3.223 1.716 0.560 0.529 0.800 0.400 CB 0.654 6 residues pruned to eliminate duplicates Z: 42 28.693 2.269 0.323 0.711 0.951 0.561 CA 1.296 43 residues pruned to eliminate duplicates Z: 31 15.881 2.333 0.072 0.566 0.833 0.567 CA 1.305 31 residues pruned to eliminate duplicates Z: 7 3.866 2.046 -0.391 0.832 1.000 0.833 CA 0.951 7 residues pruned to eliminate duplicates Z: 33 18.417 2.245 0.166 0.475 0.906 0.562 CA 1.408 33 residues pruned to eliminate duplicates Z: 14 7.130 2.083 -0.099 0.568 0.769 0.538 CA 1.282 14 residues pruned to eliminate duplicates Z: 59 30.015 2.283 0.285 0.624 0.845 0.431 CA 1.415 58 residues pruned to eliminate duplicates Z: 26 13.609 2.078 0.199 0.575 0.920 0.400 CA 1.105 26 residues pruned to eliminate duplicates Z: 24 24.435 2.165 0.603 0.883 0.870 0.565 CA 1.221 24 residues pruned to eliminate duplicates Z: 17 11.626 2.205 0.103 0.458 0.875 0.500 CA 1.425 17 residues pruned to eliminate duplicates Z: 15 16.973 2.156 0.479 0.502 0.929 0.286 CA 1.529 15 residues pruned to eliminate duplicates Z: 23 16.849 2.144 0.331 0.506 0.864 0.636 CA 1.449 23 residues pruned to eliminate duplicates Z: 15 17.115 2.228 0.247 0.866 0.929 0.643 CA 1.297 15 residues pruned to eliminate duplicates Z: 29 19.148 2.197 0.494 0.453 0.821 0.393 CA 1.409 27 residues pruned to eliminate duplicates Z: 12 3.559 1.979 -0.150 0.350 0.636 0.364 CA 1.179 11 residues pruned to eliminate duplicates Z: 6 2.796 1.903 -0.335 0.618 0.800 0.800 C 1.104 Z: 9 10.572 2.198 0.167 0.775 1.000 0.875 CA 1.143 9 residues pruned to eliminate duplicates Z: 32 19.312 2.240 0.271 0.439 0.935 0.452 CA 1.387 32 residues pruned to eliminate duplicates Z: 16 9.374 2.139 0.061 0.436 0.867 0.333 CB 1.315 16 residues pruned to eliminate duplicates Z: 21 24.525 2.154 0.826 0.828 0.900 0.550 CA 1.167 21 residues pruned to eliminate duplicates Z: 25 28.688 2.303 0.564 0.865 0.875 0.708 CA 1.361 25 residues pruned to eliminate duplicates Z: 22 20.369 2.111 0.621 0.857 0.905 0.524 CA 1.058 22 residues pruned to eliminate duplicates Z: 14 9.939 2.204 0.254 0.544 0.846 0.462 CB 1.129 14 residues pruned to eliminate duplicates Z: 16 15.104 2.124 0.315 0.521 0.933 0.533 CB 1.466 16 residues pruned to eliminate duplicates Z: 10 7.241 1.880 0.084 0.770 1.000 0.667 CA 0.933 10 residues pruned to eliminate duplicates Z: 12 11.467 2.249 0.107 0.452 1.000 0.727 CA 1.459 12 residues pruned to eliminate duplicates Z: 15 17.035 2.275 0.375 0.528 0.929 0.357 CB 1.524 15 residues pruned to eliminate duplicates Z: 19 17.496 1.930 0.628 0.892 0.889 0.611 CA 1.061 19 residues pruned to eliminate duplicates Z: 73 36.731 2.304 0.223 0.688 0.931 0.542 CA 1.391 73 residues pruned to eliminate duplicates Z: 17 14.229 2.208 0.311 0.481 1.000 0.750 CA 1.252 17 residues pruned to eliminate duplicates Z: 27 13.156 2.065 0.290 0.810 0.885 0.731 CA 0.836 27 residues pruned to eliminate duplicates Z: 26 28.246 2.223 0.552 0.852 1.000 0.600 CA 1.211 32 residues pruned to eliminate duplicates Z: 33 18.894 2.212 0.147 0.634 0.875 0.688 CA 1.327 33 residues pruned to eliminate duplicates Z: 7 5.760 2.154 -0.115 0.868 1.000 0.833 CA 0.902 7 residues pruned to eliminate duplicates Z: 16 17.987 2.147 0.198 0.915 1.000 0.933 CA 1.276 16 residues pruned to eliminate duplicates Z: 22 15.996 2.254 0.205 0.865 0.905 0.619 CA 1.041 22 residues pruned to eliminate duplicates Z: 47 25.512 2.317 0.209 0.665 0.978 0.587 CA 1.179 47 residues pruned to eliminate duplicates Z: 24 24.790 2.294 0.428 0.887 0.870 0.522 CA 1.309 24 residues pruned to eliminate duplicates Z: 10 5.615 1.963 0.106 0.445 0.889 0.667 CB 1.026 6 residues pruned to eliminate duplicates Z: 8 3.292 1.692 0.410 0.349 0.571 0.429 CB 1.075 8 residues pruned to eliminate duplicates Z: 64 29.626 2.299 0.320 0.662 0.857 0.635 CA 1.234 59 residues pruned to eliminate duplicates Z: 9 4.583 1.675 -0.147 0.800 1.000 0.750 CA 0.872 9 residues pruned to eliminate duplicates Z: 24 25.331 2.300 0.428 0.869 0.957 0.652 CA 1.228 24 residues pruned to eliminate duplicates Z: 8 5.598 1.774 0.167 0.551 1.000 0.714 CA 0.972 8 residues pruned to eliminate duplicates Z: 7 7.168 1.828 0.227 0.663 1.000 0.333 N 1.122 Z: 15 14.954 1.936 0.748 0.899 0.857 0.357 CA 0.986 15 residues pruned to eliminate duplicates Z: 50 25.349 2.293 0.299 0.613 0.898 0.571 CA 1.217 50 residues pruned to eliminate duplicates Z: 8 5.214 1.741 0.711 0.871 0.714 0.429 CA 0.675 8 residues pruned to eliminate duplicates Z: 14 12.936 2.183 0.359 0.508 0.846 0.538 CB 1.418 14 residues pruned to eliminate duplicates Z: 25 25.264 2.111 0.550 0.833 1.000 0.667 CA 1.183 25 residues pruned to eliminate duplicates Z: 19 10.672 2.061 0.172 0.586 0.889 0.500 CA 1.078 19 residues pruned to eliminate duplicates Z: 10 6.570 2.089 0.083 0.910 1.000 1.000 CA 0.686 10 residues pruned to eliminate duplicates Z: 21 18.726 2.196 0.691 0.865 0.800 0.500 CA 1.032 21 residues pruned to eliminate duplicates Z: 23 20.698 2.116 0.452 0.867 0.909 0.500 CA 1.156 23 residues pruned to eliminate duplicates Z: 11 17.398 2.185 0.538 0.538 1.000 0.400 CB 1.577 11 residues pruned to eliminate duplicates Z: 10 6.258 2.088 0.324 0.496 0.889 0.667 CA 0.852 10 residues pruned to eliminate duplicates Z: 22 31.175 2.202 0.892 0.897 1.000 0.524 CA 1.169 22 residues pruned to eliminate duplicates Z: 12 7.868 1.986 -0.047 0.809 0.818 0.636 CB 1.171 12 residues pruned to eliminate duplicates Z: 28 22.216 2.237 0.297 0.526 0.963 0.519 CA 1.491 28 residues pruned to eliminate duplicates Z: 65 33.721 2.255 0.359 0.665 0.875 0.562 CA 1.350 65 residues pruned to eliminate duplicates Z: 7 3.651 1.615 -0.109 0.650 0.833 0.667 C 1.081 Z: 8 4.669 1.491 -0.064 0.599 1.000 0.429 C 1.150 7 residues pruned to eliminate duplicates Z: 6 2.601 1.862 -0.377 0.623 1.000 0.800 C 0.892 6 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 30 22.382 2.360 0.270 0.478 0.966 0.552 CA 1.469 30 residues pruned to eliminate duplicates Z: 31 20.640 2.312 0.199 0.483 0.933 0.533 CA 1.482 31 residues pruned to eliminate duplicates Z: 30 22.941 2.337 0.301 0.508 0.931 0.483 CA 1.494 30 residues pruned to eliminate duplicates Z: 31 20.028 2.316 0.273 0.502 0.933 0.500 CA 1.327 32 residues pruned to eliminate duplicates Z: 6 4.145 2.050 0.104 0.269 1.000 0.400 CA 1.064 6 residues pruned to eliminate duplicates Z: 30 26.200 2.352 0.406 0.520 0.966 0.552 CA 1.494 33 residues pruned to eliminate duplicates Z: 6 2.301 1.279 0.722 0.257 0.800 0.600 CA 0.772 6 residues pruned to eliminate duplicates Z: 26 22.249 2.328 0.332 0.576 0.960 0.640 CA 1.389 25 residues pruned to eliminate duplicates Z: 6 5.100 1.954 0.709 0.226 0.800 0.400 CA 1.176 6 residues pruned to eliminate duplicates Z: 15 18.071 2.341 0.444 0.477 0.929 0.500 CB 1.574 15 residues pruned to eliminate duplicates Z: 6 6.701 1.830 1.065 0.261 0.800 0.000 CA 1.303 6 residues pruned to eliminate duplicates Z: 16 15.729 2.234 0.461 0.379 0.933 0.333 CB 1.516 16 residues pruned to eliminate duplicates Z: 16 17.789 2.263 0.432 0.485 0.933 0.467 CA 1.542 16 residues pruned to eliminate duplicates Z: 32 19.694 2.259 0.388 0.460 0.903 0.548 CA 1.300 32 residues pruned to eliminate duplicates Z: 32 19.979 2.287 0.282 0.456 0.935 0.452 CA 1.368 31 residues pruned to eliminate duplicates Z: 6 2.178 2.231 -0.142 0.251 0.600 0.400 CA 1.129 6 residues pruned to eliminate duplicates Z: 56 31.142 2.305 0.210 0.627 0.945 0.509 CA 1.413 57 residues pruned to eliminate duplicates Z: 14 19.057 2.383 0.272 0.814 0.923 0.615 CA 1.438 14 residues pruned to eliminate duplicates Z: 26 24.855 2.344 0.449 0.659 0.920 0.640 CA 1.372 26 residues pruned to eliminate duplicates Z: 39 30.529 2.336 0.259 0.663 0.947 0.632 CA 1.528 39 residues pruned to eliminate duplicates Z: 56 29.713 2.317 0.155 0.628 0.945 0.636 CA 1.403 55 residues pruned to eliminate duplicates Z: 14 18.146 2.305 0.407 0.890 0.923 0.615 CB 1.210 14 residues pruned to eliminate duplicates Z: 59 31.135 2.289 0.224 0.625 0.914 0.603 CA 1.419 59 residues pruned to eliminate duplicates Z: 32 32.747 2.276 0.524 0.702 0.935 0.613 CA 1.507 32 residues pruned to eliminate duplicates Z: 24 22.170 2.233 0.403 0.682 0.870 0.696 CA 1.435 23 residues pruned to eliminate duplicates Z: 17 21.206 2.246 0.289 0.879 0.938 0.625 CA 1.417 17 residues pruned to eliminate duplicates Z: 58 33.910 2.281 0.236 0.621 0.965 0.579 CA 1.473 58 residues pruned to eliminate duplicates Z: 50 28.969 2.333 0.226 0.628 0.918 0.510 CA 1.397 50 residues pruned to eliminate duplicates Z: 32 30.464 2.310 0.427 0.735 0.903 0.613 CA 1.487 32 residues pruned to eliminate duplicates Z: 67 34.674 2.311 0.357 0.687 0.894 0.591 CA 1.284 67 residues pruned to eliminate duplicates Z: 48 32.931 2.336 0.310 0.628 0.936 0.574 CA 1.486 50 residues pruned to eliminate duplicates Z: 19 18.906 2.036 0.788 0.849 0.944 0.444 CA 0.960 19 residues pruned to eliminate duplicates Z: 50 24.365 2.232 0.345 0.609 0.755 0.388 CA 1.385 50 residues pruned to eliminate duplicates Z: 59 33.064 2.308 0.253 0.635 0.948 0.517 CA 1.395 59 residues pruned to eliminate duplicates Z: 43 30.911 2.336 0.340 0.672 0.952 0.667 CA 1.364 43 residues pruned to eliminate duplicates Z: 76 34.148 2.301 0.301 0.633 0.880 0.533 CA 1.321 76 residues pruned to eliminate duplicates Z: 44 30.267 2.321 0.347 0.657 0.930 0.512 CA 1.371 44 residues pruned to eliminate duplicates Z: 36 35.437 2.336 0.571 0.692 0.971 0.486 CA 1.410 35 residues pruned to eliminate duplicates Z: 21 14.331 2.286 0.372 0.867 0.700 0.500 CA 1.069 21 residues pruned to eliminate duplicates Z: 53 26.771 2.252 0.204 0.595 0.981 0.538 CA 1.275 53 residues pruned to eliminate duplicates Z: 9 8.310 2.165 0.296 0.664 0.875 0.375 CA 1.029 9 residues pruned to eliminate duplicates Z: 58 31.463 2.251 0.302 0.629 0.947 0.684 CA 1.329 58 residues pruned to eliminate duplicates Z: 77 32.120 2.302 0.200 0.643 0.908 0.553 CA 1.286 77 residues pruned to eliminate duplicates Z: 36 30.368 2.358 0.344 0.718 0.914 0.571 CA 1.454 36 residues pruned to eliminate duplicates Z: 64 33.061 2.315 0.230 0.688 0.952 0.651 CA 1.292 64 residues pruned to eliminate duplicates Z: 34 17.417 2.314 0.128 0.576 0.848 0.455 CA 1.272 34 residues pruned to eliminate duplicates Z: 36 18.341 2.300 0.124 0.641 0.829 0.543 CA 1.268 36 residues pruned to eliminate duplicates Z: 46 28.033 2.342 0.287 0.659 0.867 0.533 CA 1.380 46 residues pruned to eliminate duplicates Z: 38 19.277 2.242 0.246 0.573 0.838 0.459 CA 1.263 38 residues pruned to eliminate duplicates Z: 42 23.337 2.272 0.169 0.599 0.902 0.561 CA 1.384 40 residues pruned to eliminate duplicates Z: 17 11.272 2.138 0.212 0.784 0.688 0.438 CA 1.232 17 residues pruned to eliminate duplicates Z: 36 18.051 2.248 0.115 0.590 0.914 0.457 CA 1.221 36 residues pruned to eliminate duplicates Z: 39 16.424 2.127 0.053 0.579 0.816 0.474 CA 1.351 39 residues pruned to eliminate duplicates Z: 16 9.131 2.056 0.187 0.474 0.800 0.600 CB 1.240 16 residues pruned to eliminate duplicates Z: 17 9.025 2.020 0.215 0.522 0.875 0.438 CB 1.028 17 residues pruned to eliminate duplicates Z: 13 11.952 2.033 0.063 0.627 1.000 0.583 CA 1.416 13 residues pruned to eliminate duplicates Z: 36 18.360 2.237 0.064 0.618 0.914 0.486 CA 1.276 36 residues pruned to eliminate duplicates Z: 33 14.636 2.184 0.009 0.525 0.844 0.438 CA 1.359 33 residues pruned to eliminate duplicates Z: 36 21.369 2.245 0.249 0.578 0.886 0.514 CA 1.349 36 residues pruned to eliminate duplicates Z: 22 17.630 2.207 0.353 0.670 0.952 0.524 CA 1.156 22 residues pruned to eliminate duplicates Z: 77 37.679 2.290 0.316 0.652 0.934 0.526 CA 1.333 77 residues pruned to eliminate duplicates Z: 49 23.077 2.262 0.196 0.602 0.875 0.375 CA 1.277 49 residues pruned to eliminate duplicates Z: 27 21.330 2.244 0.351 0.587 0.846 0.346 CB 1.500 26 residues pruned to eliminate duplicates Z: 23 18.882 2.056 0.494 0.879 0.909 0.545 CA 1.045 23 residues pruned to eliminate duplicates Z: 30 24.463 2.287 0.389 0.659 0.862 0.345 CA 1.432 30 residues pruned to eliminate duplicates Z: 32 23.708 2.268 0.417 0.650 0.935 0.355 CA 1.232 32 residues pruned to eliminate duplicates Z: 45 25.932 2.231 0.317 0.549 0.864 0.432 CA 1.468 45 residues pruned to eliminate duplicates Z: 22 24.870 2.298 0.619 0.652 0.952 0.429 CA 1.329 22 residues pruned to eliminate duplicates Z: 42 27.294 2.249 0.400 0.580 0.902 0.415 CA 1.389 42 residues pruned to eliminate duplicates Z: 30 31.289 2.322 0.580 0.674 0.931 0.414 CA 1.449 34 residues pruned to eliminate duplicates Z: 23 24.437 2.136 0.868 0.855 0.864 0.227 CA 1.116 23 residues pruned to eliminate duplicates Z: 25 22.063 2.221 0.502 0.570 0.917 0.333 CA 1.376 25 residues pruned to eliminate duplicates Z: 21 26.436 2.282 0.681 0.693 1.000 0.300 CA 1.291 21 residues pruned to eliminate duplicates Z: 7 3.061 1.811 -0.023 0.398 0.833 0.667 CB 0.944 6 residues pruned to eliminate duplicates 107 residues left after pruning, divided into chains as follows: A: 32 B: 75 CC for partial structure against native data = 10.79 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.698, Connect. = 0.735 for dens.mod. cycle 1 = 0.300, Contrast = 0.731, Connect. = 0.734 for dens.mod. cycle 2 = 0.300, Contrast = 0.822, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.831, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.831, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.828, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.824, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.821, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.817, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.813, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1552 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 159 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 23 18.971 2.217 0.335 0.488 0.955 0.682 CA 1.448 B: 18 8.104 1.988 0.060 0.428 0.765 0.471 CA 1.313 C: 10 17.403 2.341 0.257 0.878 0.889 0.778 CA 1.610 D: 17 17.847 2.125 0.131 0.921 1.000 0.938 CA 1.307 11 residues pruned to eliminate duplicates E: 18 13.750 2.134 0.245 0.446 0.882 0.588 CB 1.503 8 residues pruned to eliminate duplicates F: 37 14.086 2.183 -0.001 0.591 0.917 0.667 CA 1.076 13 residues pruned to eliminate duplicates G: 23 17.533 2.304 0.452 0.454 0.864 0.545 CA 1.356 23 residues pruned to eliminate duplicates H: 10 9.320 2.078 0.165 0.779 0.889 0.889 CA 1.129 10 residues pruned to eliminate duplicates I: 25 27.583 2.308 0.453 0.857 0.917 0.542 CA 1.350 22 residues pruned to eliminate duplicates J: 19 17.130 2.054 0.340 0.850 0.833 0.556 CB 1.304 19 residues pruned to eliminate duplicates K: 16 10.534 2.123 0.169 0.420 0.867 0.600 CA 1.375 16 residues pruned to eliminate duplicates L: 65 32.678 2.265 0.328 0.684 0.984 0.578 CA 1.165 61 residues pruned to eliminate duplicates M: 15 18.332 2.115 0.235 0.892 1.000 0.786 CA 1.348 15 residues pruned to eliminate duplicates N: 17 11.520 2.072 0.254 0.509 0.875 0.625 CB 1.255 17 residues pruned to eliminate duplicates O: 16 8.371 2.225 -0.072 0.510 0.800 0.667 CA 1.295 16 residues pruned to eliminate duplicates P: 26 20.607 2.204 0.263 0.850 0.880 0.480 CA 1.247 26 residues pruned to eliminate duplicates Q: 41 33.519 2.339 0.430 0.690 0.925 0.575 CA 1.439 41 residues pruned to eliminate duplicates R: 18 13.821 2.098 0.279 0.869 1.000 0.471 CA 0.912 18 residues pruned to eliminate duplicates S: 25 32.562 2.333 0.557 0.857 0.917 0.500 CA 1.471 25 residues pruned to eliminate duplicates T: 26 24.328 2.185 0.268 0.815 1.000 0.560 CA 1.335 26 residues pruned to eliminate duplicates U: 12 12.763 1.888 0.505 0.688 0.818 0.455 CA 1.393 V: 24 29.368 2.361 0.488 0.875 0.913 0.696 CA 1.389 24 residues pruned to eliminate duplicates W: 17 9.129 2.084 -0.160 0.872 0.938 0.750 CA 1.014 17 residues pruned to eliminate duplicates X: 13 14.742 2.088 0.793 0.853 0.833 0.583 CA 1.009 20 residues pruned to eliminate duplicates Y: 25 14.300 2.171 0.336 0.373 0.875 0.500 CA 1.318 25 residues pruned to eliminate duplicates Z: 31 19.359 2.259 0.284 0.476 0.933 0.600 CA 1.338 31 residues pruned to eliminate duplicates Z: 31 11.373 2.207 -0.040 0.617 0.867 0.567 CA 1.012 31 residues pruned to eliminate duplicates Z: 16 27.111 2.345 0.666 0.923 1.000 0.733 CA 1.259 16 residues pruned to eliminate duplicates Z: 10 13.332 2.180 0.664 0.690 0.889 0.222 CB 1.158 10 residues pruned to eliminate duplicates Z: 6 5.726 1.992 0.310 0.742 1.000 0.800 CB 0.790 6 residues pruned to eliminate duplicates Z: 6 6.389 2.061 -0.038 0.864 1.000 1.000 CA 1.057 6 residues pruned to eliminate duplicates Z: 41 22.988 2.138 0.345 0.528 0.925 0.475 CA 1.329 33 residues pruned to eliminate duplicates Z: 14 19.310 2.332 0.398 0.872 0.846 0.538 CB 1.415 14 residues pruned to eliminate duplicates Z: 7 5.765 1.962 0.248 0.499 0.833 0.500 CB 1.154 6 residues pruned to eliminate duplicates Z: 11 5.863 1.983 0.280 0.715 0.700 0.600 CA 0.859 11 residues pruned to eliminate duplicates Z: 32 20.929 2.231 0.317 0.519 0.903 0.581 CA 1.390 33 residues pruned to eliminate duplicates Z: 38 27.007 2.254 0.272 0.676 0.946 0.595 CA 1.392 38 residues pruned to eliminate duplicates Z: 34 20.603 2.158 0.254 0.516 0.939 0.576 CA 1.388 34 residues pruned to eliminate duplicates Z: 18 12.310 1.913 0.149 0.894 0.941 0.706 CA 1.035 18 residues pruned to eliminate duplicates Z: 6 2.486 1.320 0.454 0.289 0.800 0.400 CA 0.917 Z: 39 16.581 2.194 0.185 0.541 0.816 0.500 CA 1.218 39 residues pruned to eliminate duplicates Z: 25 22.226 2.279 0.361 0.893 0.875 0.583 CA 1.200 25 residues pruned to eliminate duplicates Z: 20 21.914 2.269 0.255 0.852 1.000 0.737 CA 1.306 20 residues pruned to eliminate duplicates Z: 6 6.222 2.015 0.369 0.647 0.800 0.600 CB 1.099 Z: 16 18.970 2.304 0.211 0.907 0.933 0.867 CA 1.338 16 residues pruned to eliminate duplicates Z: 8 3.950 1.767 -0.109 0.443 0.857 0.571 C 1.173 Z: 15 15.832 2.206 0.644 0.776 0.786 0.500 CA 1.164 15 residues pruned to eliminate duplicates Z: 26 27.350 2.259 0.525 0.877 1.000 0.600 CA 1.153 26 residues pruned to eliminate duplicates Z: 15 8.708 2.171 0.105 0.450 0.929 0.571 CB 1.100 15 residues pruned to eliminate duplicates Z: 32 18.789 2.222 0.350 0.412 0.903 0.355 CA 1.365 32 residues pruned to eliminate duplicates Z: 11 6.395 2.182 0.217 0.309 0.800 0.600 CA 1.177 11 residues pruned to eliminate duplicates Z: 25 30.609 2.268 0.552 0.898 0.958 0.583 CA 1.325 25 residues pruned to eliminate duplicates Z: 26 22.066 2.223 0.394 0.887 0.920 0.520 CA 1.116 26 residues pruned to eliminate duplicates Z: 39 19.511 2.196 0.271 0.583 0.947 0.553 CA 1.105 39 residues pruned to eliminate duplicates Z: 65 31.044 2.268 0.300 0.661 0.922 0.578 CA 1.229 65 residues pruned to eliminate duplicates Z: 28 23.425 2.257 0.305 0.807 0.852 0.593 CA 1.375 28 residues pruned to eliminate duplicates Z: 8 4.562 1.637 0.054 0.550 1.000 0.571 CB 0.952 Z: 9 6.196 1.923 -0.031 0.533 0.875 0.375 CB 1.300 Z: 42 27.373 2.253 0.253 0.676 0.878 0.561 CA 1.466 42 residues pruned to eliminate duplicates Z: 42 19.013 2.200 0.179 0.557 0.878 0.610 CA 1.233 42 residues pruned to eliminate duplicates Z: 12 7.978 2.154 0.076 0.385 0.909 0.545 CA 1.290 11 residues pruned to eliminate duplicates Z: 9 9.018 2.167 0.394 0.598 1.000 0.625 CA 0.961 9 residues pruned to eliminate duplicates Z: 22 27.193 2.172 0.547 0.861 0.905 0.667 CA 1.434 22 residues pruned to eliminate duplicates Z: 24 33.546 2.351 0.648 0.854 0.957 0.565 CA 1.394 24 residues pruned to eliminate duplicates Z: 6 4.436 2.247 -0.040 0.198 0.800 0.600 N 1.648 6 residues pruned to eliminate duplicates Z: 6 3.935 1.750 -0.044 0.826 1.000 1.000 CA 0.794 Z: 42 27.142 2.334 0.267 0.682 0.951 0.488 CA 1.274 42 residues pruned to eliminate duplicates Z: 17 17.258 2.159 0.404 0.529 0.938 0.438 CB 1.475 16 residues pruned to eliminate duplicates Z: 10 7.560 2.173 -0.149 0.887 1.000 0.778 CA 0.983 10 residues pruned to eliminate duplicates Z: 6 3.087 1.715 -0.248 0.506 1.000 0.600 CB 1.065 Z: 12 15.730 2.000 0.829 0.807 0.818 0.636 CA 1.212 12 residues pruned to eliminate duplicates Z: 15 7.982 2.019 0.156 0.821 0.786 0.500 CA 0.881 15 residues pruned to eliminate duplicates Z: 9 6.523 1.506 0.336 0.604 0.875 0.625 CB 1.187 9 residues pruned to eliminate duplicates Z: 15 13.571 1.999 0.271 0.836 1.000 0.643 CA 1.068 15 residues pruned to eliminate duplicates Z: 77 34.177 2.297 0.268 0.634 0.921 0.513 CA 1.290 77 residues pruned to eliminate duplicates Z: 22 19.137 2.117 0.358 0.873 0.952 0.619 CA 1.111 22 residues pruned to eliminate duplicates Z: 41 19.181 2.241 0.207 0.592 0.925 0.650 CA 1.110 41 residues pruned to eliminate duplicates Z: 14 14.898 2.242 0.358 0.557 1.000 0.615 CB 1.285 14 residues pruned to eliminate duplicates Z: 23 16.052 2.043 0.361 0.841 0.955 0.727 CA 0.961 23 residues pruned to eliminate duplicates Z: 21 25.058 2.078 0.974 0.902 0.900 0.450 CA 1.082 21 residues pruned to eliminate duplicates Z: 21 25.602 2.158 0.848 0.891 0.900 0.500 CA 1.146 21 residues pruned to eliminate duplicates Z: 14 15.344 2.312 0.496 0.455 0.846 0.308 CB 1.522 14 residues pruned to eliminate duplicates Z: 28 21.359 2.200 0.366 0.582 0.926 0.556 CA 1.365 29 residues pruned to eliminate duplicates Z: 21 11.321 2.116 0.265 0.546 0.800 0.400 CA 1.130 21 residues pruned to eliminate duplicates Z: 20 14.697 2.142 0.379 0.444 0.895 0.684 CA 1.352 20 residues pruned to eliminate duplicates Z: 6 3.687 1.906 -0.193 0.568 1.000 0.600 C 1.004 6 residues pruned to eliminate duplicates Z: 69 30.860 2.237 0.365 0.632 0.824 0.412 CA 1.315 69 residues pruned to eliminate duplicates Z: 6 3.107 1.687 0.041 0.592 1.000 0.400 CB 0.725 6 residues pruned to eliminate duplicates Z: 72 35.259 2.275 0.373 0.661 0.887 0.535 CA 1.300 75 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.609 1.852 0.263 0.489 1.000 0.800 CA 0.891 6 residues pruned to eliminate duplicates Z: 32 21.667 2.299 0.365 0.487 0.903 0.484 CA 1.391 32 residues pruned to eliminate duplicates Z: 6 3.422 2.007 0.209 0.219 1.000 0.400 CA 0.877 6 residues pruned to eliminate duplicates Z: 17 15.021 2.324 0.235 0.524 0.938 0.625 CA 1.363 17 residues pruned to eliminate duplicates Z: 33 25.146 2.312 0.337 0.495 0.969 0.562 CA 1.491 33 residues pruned to eliminate duplicates Z: 6 2.612 1.891 0.688 0.396 1.000 1.000 CA 0.408 6 residues pruned to eliminate duplicates Z: 35 20.927 2.215 0.246 0.463 0.941 0.500 CA 1.436 35 residues pruned to eliminate duplicates Z: 35 22.042 2.236 0.333 0.455 0.882 0.471 CA 1.505 35 residues pruned to eliminate duplicates Z: 34 20.145 2.257 0.337 0.452 0.848 0.455 CA 1.439 33 residues pruned to eliminate duplicates Z: 6 5.759 1.787 0.566 0.349 1.000 0.600 CA 1.083 6 residues pruned to eliminate duplicates Z: 33 24.316 2.304 0.374 0.461 0.906 0.500 CA 1.559 33 residues pruned to eliminate duplicates Z: 17 16.082 2.278 0.297 0.503 0.875 0.312 CB 1.551 17 residues pruned to eliminate duplicates Z: 17 15.983 2.165 0.381 0.438 1.000 0.438 CB 1.424 17 residues pruned to eliminate duplicates Z: 36 20.236 2.201 0.358 0.384 0.886 0.400 CA 1.461 36 residues pruned to eliminate duplicates Z: 33 21.352 2.288 0.259 0.488 0.969 0.625 CA 1.368 33 residues pruned to eliminate duplicates Z: 16 17.182 2.256 0.258 0.512 1.000 0.400 CA 1.544 16 residues pruned to eliminate duplicates Z: 33 20.913 2.270 0.209 0.482 0.938 0.438 CA 1.463 33 residues pruned to eliminate duplicates Z: 17 16.342 2.194 0.512 0.432 0.875 0.375 CB 1.511 17 residues pruned to eliminate duplicates Z: 11 8.855 2.071 0.187 0.414 0.900 0.400 CB 1.385 11 residues pruned to eliminate duplicates Z: 15 16.912 2.345 0.427 0.531 0.857 0.357 CB 1.529 15 residues pruned to eliminate duplicates Z: 35 21.916 2.239 0.335 0.459 0.912 0.471 CA 1.439 35 residues pruned to eliminate duplicates Z: 7 3.071 2.134 -0.139 0.189 0.833 0.667 CA 1.188 7 residues pruned to eliminate duplicates Z: 22 26.513 2.386 0.484 0.705 0.857 0.524 CA 1.581 22 residues pruned to eliminate duplicates Z: 18 11.347 2.130 0.291 0.382 1.000 0.471 CA 1.135 18 residues pruned to eliminate duplicates Z: 77 34.402 2.250 0.310 0.629 0.921 0.592 CA 1.287 77 residues pruned to eliminate duplicates Z: 67 29.438 2.284 0.203 0.652 0.939 0.576 CA 1.219 67 residues pruned to eliminate duplicates Z: 32 28.265 2.251 0.466 0.703 0.903 0.613 CA 1.416 32 residues pruned to eliminate duplicates Z: 51 30.590 2.280 0.378 0.588 0.940 0.580 CA 1.346 51 residues pruned to eliminate duplicates Z: 19 23.220 2.394 0.413 0.643 1.000 0.500 CA 1.416 19 residues pruned to eliminate duplicates Z: 59 30.959 2.261 0.253 0.635 0.931 0.603 CA 1.358 59 residues pruned to eliminate duplicates Z: 38 31.936 2.305 0.335 0.682 1.000 0.541 CA 1.443 38 residues pruned to eliminate duplicates Z: 62 30.070 2.231 0.258 0.626 0.902 0.557 CA 1.351 62 residues pruned to eliminate duplicates Z: 38 26.629 2.259 0.371 0.623 0.865 0.541 CA 1.456 38 residues pruned to eliminate duplicates Z: 33 27.689 2.271 0.479 0.658 0.906 0.531 CA 1.389 33 residues pruned to eliminate duplicates Z: 24 25.591 2.364 0.468 0.665 0.957 0.696 CA 1.380 24 residues pruned to eliminate duplicates Z: 60 34.396 2.343 0.325 0.650 0.898 0.576 CA 1.396 60 residues pruned to eliminate duplicates Z: 31 29.065 2.339 0.571 0.695 0.900 0.500 CA 1.343 31 residues pruned to eliminate duplicates Z: 32 29.103 2.224 0.418 0.695 0.935 0.548 CA 1.483 32 residues pruned to eliminate duplicates Z: 41 25.222 2.264 0.324 0.599 0.950 0.525 CA 1.274 41 residues pruned to eliminate duplicates Z: 53 30.310 2.299 0.243 0.604 0.904 0.423 CA 1.474 53 residues pruned to eliminate duplicates Z: 69 34.827 2.287 0.286 0.661 0.956 0.603 CA 1.294 69 residues pruned to eliminate duplicates Z: 17 30.317 2.272 0.819 0.847 0.938 0.375 CA 1.453 17 residues pruned to eliminate duplicates Z: 38 26.470 2.315 0.384 0.646 0.811 0.351 CA 1.461 38 residues pruned to eliminate duplicates Z: 48 30.789 2.313 0.386 0.636 0.915 0.511 CA 1.348 48 residues pruned to eliminate duplicates Z: 60 28.907 2.281 0.212 0.649 0.898 0.559 CA 1.319 60 residues pruned to eliminate duplicates Z: 28 13.247 2.228 0.116 0.537 0.889 0.556 CA 1.112 28 residues pruned to eliminate duplicates Z: 69 36.086 2.305 0.327 0.658 0.882 0.559 CA 1.400 69 residues pruned to eliminate duplicates Z: 7 11.829 2.211 0.308 0.854 1.000 0.500 CA 1.234 7 residues pruned to eliminate duplicates Z: 39 33.345 2.381 0.400 0.711 0.947 0.500 CA 1.415 39 residues pruned to eliminate duplicates Z: 67 28.533 2.267 0.250 0.646 0.848 0.485 CA 1.274 67 residues pruned to eliminate duplicates Z: 59 32.501 2.334 0.356 0.673 0.914 0.534 CA 1.258 59 residues pruned to eliminate duplicates Z: 46 29.114 2.294 0.389 0.633 0.844 0.533 CA 1.423 46 residues pruned to eliminate duplicates Z: 53 21.838 2.241 0.183 0.581 0.865 0.500 CA 1.221 53 residues pruned to eliminate duplicates Z: 64 32.096 2.330 0.320 0.679 0.905 0.651 CA 1.232 64 residues pruned to eliminate duplicates Z: 47 22.315 2.264 0.218 0.591 0.891 0.587 CA 1.227 47 residues pruned to eliminate duplicates Z: 54 24.505 2.254 0.250 0.636 0.830 0.509 CA 1.267 54 residues pruned to eliminate duplicates Z: 30 15.042 2.274 0.212 0.518 0.897 0.621 CA 1.111 30 residues pruned to eliminate duplicates Z: 44 18.902 2.282 0.123 0.483 0.860 0.558 CA 1.329 44 residues pruned to eliminate duplicates Z: 48 23.480 2.215 0.253 0.572 0.915 0.574 CA 1.259 49 residues pruned to eliminate duplicates 6 1.133 1.854 0.278 0.296 0.800 0.000 CA 0.336 ? Z: 22 16.673 2.134 0.371 0.853 0.857 0.857 CA 1.072 22 residues pruned to eliminate duplicates Z: 42 20.042 2.232 0.183 0.549 0.902 0.512 CA 1.252 38 residues pruned to eliminate duplicates Z: 19 14.682 2.268 0.147 0.884 0.944 0.778 CA 1.018 19 residues pruned to eliminate duplicates Z: 18 17.413 2.286 0.217 0.814 0.941 0.647 CA 1.227 18 residues pruned to eliminate duplicates Z: 28 15.946 2.231 0.081 0.566 0.926 0.556 CA 1.289 28 residues pruned to eliminate duplicates Z: 58 29.040 2.232 0.378 0.654 0.912 0.544 CA 1.187 58 residues pruned to eliminate duplicates Z: 54 26.189 2.279 0.265 0.622 0.981 0.642 CA 1.134 54 residues pruned to eliminate duplicates Z: 76 32.533 2.306 0.333 0.617 0.893 0.547 CA 1.225 76 residues pruned to eliminate duplicates Z: 67 34.740 2.258 0.294 0.686 0.894 0.606 CA 1.381 67 residues pruned to eliminate duplicates Z: 80 31.426 2.209 0.262 0.612 0.899 0.468 CA 1.269 80 residues pruned to eliminate duplicates Z: 77 34.052 2.286 0.372 0.632 0.829 0.447 CA 1.327 77 residues pruned to eliminate duplicates Z: 54 26.380 2.291 0.248 0.645 0.887 0.472 CA 1.248 54 residues pruned to eliminate duplicates Z: 24 22.142 2.305 0.465 0.668 0.913 0.435 CA 1.282 24 residues pruned to eliminate duplicates Z: 46 23.293 2.281 0.422 0.573 0.844 0.533 CA 1.181 46 residues pruned to eliminate duplicates Z: 77 35.575 2.296 0.347 0.625 0.895 0.474 CA 1.312 77 residues pruned to eliminate duplicates Z: 30 26.948 2.290 0.554 0.671 0.897 0.379 CA 1.340 30 residues pruned to eliminate duplicates Z: 24 25.701 2.295 0.588 0.684 0.957 0.391 CA 1.298 24 residues pruned to eliminate duplicates Z: 46 26.015 2.294 0.368 0.581 0.933 0.422 CA 1.225 49 residues pruned to eliminate duplicates Z: 23 25.155 2.209 0.738 0.886 0.909 0.500 CA 1.109 23 residues pruned to eliminate duplicates Z: 71 35.595 2.296 0.360 0.677 0.929 0.500 CA 1.246 71 residues pruned to eliminate duplicates Z: 32 30.256 2.349 0.499 0.649 0.935 0.452 CA 1.435 33 residues pruned to eliminate duplicates Z: 23 22.016 2.199 0.682 0.835 0.864 0.409 CA 1.101 23 residues pruned to eliminate duplicates Z: 77 32.531 2.271 0.339 0.611 0.842 0.447 CA 1.312 77 residues pruned to eliminate duplicates Z: 29 18.626 2.284 0.249 0.668 0.929 0.464 CA 1.138 29 residues pruned to eliminate duplicates Z: 24 17.197 2.234 0.413 0.660 0.870 0.435 CA 1.126 24 residues pruned to eliminate duplicates Z: 35 21.472 2.238 0.383 0.605 0.882 0.471 CA 1.220 35 residues pruned to eliminate duplicates 107 residues left after pruning, divided into chains as follows: A: 32 B: 75 CC for partial structure against native data = 10.85 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.694, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.730, Connect. = 0.732 for dens.mod. cycle 2 = 0.300, Contrast = 0.821, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.829, Connect. = 0.767 for dens.mod. cycle 4 = 0.300, Contrast = 0.828, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.826, Connect. = 0.771 for dens.mod. cycle 6 = 0.300, Contrast = 0.823, Connect. = 0.773 for dens.mod. cycle 7 = 0.300, Contrast = 0.820, Connect. = 0.775 for dens.mod. cycle 8 = 0.300, Contrast = 0.816, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.812, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1555 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 151 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 7.636 1.884 0.161 0.397 0.909 0.545 CB 1.291 B: 15 16.946 2.190 0.260 0.892 0.929 0.929 CA 1.270 C: 10 13.530 2.288 0.023 0.894 0.889 0.889 CB 1.555 10 residues pruned to eliminate duplicates D: 12 9.893 1.999 0.186 0.524 1.000 0.545 CA 1.228 E: 42 16.426 2.177 0.164 0.429 0.829 0.366 CA 1.315 6 residues pruned to eliminate duplicates F: 18 13.939 2.264 0.246 0.479 0.941 0.529 CA 1.300 3 residues pruned to eliminate duplicates G: 23 17.811 2.050 0.359 0.864 0.955 0.727 CA 1.047 30 residues pruned to eliminate duplicates H: 18 12.651 2.062 0.260 0.867 1.000 0.765 CA 0.864 18 residues pruned to eliminate duplicates I: 26 15.516 1.984 0.099 0.836 1.000 0.720 CA 1.065 14 residues pruned to eliminate duplicates J: 24 23.268 2.254 0.231 0.830 1.000 0.826 CA 1.314 27 residues pruned to eliminate duplicates K: 32 26.768 2.266 0.292 0.713 0.871 0.452 CA 1.555 27 residues pruned to eliminate duplicates L: 25 28.375 2.321 0.422 0.822 0.917 0.625 CA 1.448 30 residues pruned to eliminate duplicates M: 16 14.462 2.213 0.019 0.840 1.000 0.867 CA 1.236 16 residues pruned to eliminate duplicates N: 9 8.451 2.245 0.026 0.828 0.750 0.625 CA 1.302 9 residues pruned to eliminate duplicates O: 25 20.959 2.349 0.321 0.516 0.958 0.583 CA 1.415 27 residues pruned to eliminate duplicates P: 16 12.974 2.061 0.270 0.749 0.933 0.667 CA 1.098 15 residues pruned to eliminate duplicates Q: 17 10.812 2.059 0.121 0.491 0.938 0.562 CB 1.261 9 residues pruned to eliminate duplicates R: 6 7.396 2.093 0.258 0.701 0.800 0.800 CB 1.308 6 residues pruned to eliminate duplicates S: 26 23.649 2.241 0.419 0.840 0.920 0.640 CA 1.207 26 residues pruned to eliminate duplicates T: 7 3.392 1.754 0.101 0.247 0.667 0.667 CA 1.440 U: 73 32.502 2.289 0.278 0.642 0.944 0.639 CA 1.215 69 residues pruned to eliminate duplicates V: 35 16.192 2.244 0.116 0.578 0.912 0.559 CA 1.129 35 residues pruned to eliminate duplicates W: 24 30.288 2.295 0.498 0.873 0.957 0.696 CA 1.399 24 residues pruned to eliminate duplicates X: 18 20.904 2.284 0.336 0.908 0.824 0.471 CA 1.432 18 residues pruned to eliminate duplicates Y: 8 4.141 1.875 -0.039 0.434 0.714 0.429 CA 1.303 8 residues pruned to eliminate duplicates Z: 9 9.243 2.198 0.455 0.756 0.750 0.375 CB 1.084 9 residues pruned to eliminate duplicates Z: 32 19.824 2.240 0.263 0.449 0.903 0.484 CA 1.468 32 residues pruned to eliminate duplicates Z: 14 18.595 2.250 0.220 0.874 1.000 0.769 CA 1.367 14 residues pruned to eliminate duplicates Z: 22 19.324 2.126 0.386 0.888 1.000 0.714 CA 1.031 28 residues pruned to eliminate duplicates Z: 19 12.403 2.264 0.069 0.601 0.833 0.444 CA 1.316 19 residues pruned to eliminate duplicates Z: 17 9.223 2.136 0.050 0.863 0.875 0.375 CA 0.862 17 residues pruned to eliminate duplicates Z: 13 12.027 2.245 0.460 0.368 0.750 0.167 N 1.627 13 residues pruned to eliminate duplicates Z: 23 12.385 2.150 0.049 0.427 0.909 0.545 CA 1.390 23 residues pruned to eliminate duplicates Z: 33 21.830 2.255 0.225 0.486 0.938 0.500 CA 1.511 33 residues pruned to eliminate duplicates Z: 18 11.527 1.973 0.464 0.837 0.824 0.588 CA 0.879 18 residues pruned to eliminate duplicates Z: 38 24.643 2.294 0.288 0.654 0.865 0.514 CA 1.373 38 residues pruned to eliminate duplicates Z: 23 16.903 1.951 0.456 0.901 1.000 0.773 CA 0.906 23 residues pruned to eliminate duplicates Z: 23 17.717 2.100 0.488 0.881 0.955 0.727 CA 0.917 23 residues pruned to eliminate duplicates Z: 37 19.106 2.280 0.211 0.606 0.889 0.444 CA 1.174 37 residues pruned to eliminate duplicates Z: 6 3.317 2.151 0.064 0.376 0.800 0.200 CB 0.925 6 residues pruned to eliminate duplicates Z: 16 22.238 2.223 0.471 0.878 0.933 0.667 CA 1.366 16 residues pruned to eliminate duplicates Z: 18 17.530 2.101 0.444 0.474 0.941 0.529 CB 1.529 17 residues pruned to eliminate duplicates Z: 39 37.798 2.273 0.483 0.725 1.000 0.474 CA 1.485 41 residues pruned to eliminate duplicates Z: 25 25.861 2.228 0.237 0.862 1.000 0.583 CA 1.406 25 residues pruned to eliminate duplicates Z: 15 18.014 2.308 0.097 0.874 0.929 0.643 CB 1.490 15 residues pruned to eliminate duplicates Z: 32 24.622 2.267 0.351 0.529 0.935 0.548 CA 1.500 32 residues pruned to eliminate duplicates Z: 7 4.640 1.674 0.135 0.642 1.000 0.667 CB 0.872 Z: 33 20.316 2.250 0.196 0.464 0.906 0.500 CA 1.528 33 residues pruned to eliminate duplicates Z: 7 5.116 1.663 0.362 0.545 0.833 0.500 C 1.059 7 residues pruned to eliminate duplicates Z: 11 8.647 2.004 0.220 0.855 0.700 0.200 CB 1.179 11 residues pruned to eliminate duplicates Z: 6 3.381 1.572 -0.093 0.595 0.800 0.800 CB 1.210 6 residues pruned to eliminate duplicates Z: 17 10.140 2.113 0.103 0.482 0.750 0.500 N 1.477 17 residues pruned to eliminate duplicates Z: 38 26.218 2.209 0.290 0.723 0.892 0.541 CA 1.387 38 residues pruned to eliminate duplicates Z: 19 18.791 2.192 0.496 0.668 0.944 0.444 CA 1.224 13 residues pruned to eliminate duplicates Z: 9 4.747 1.940 -0.166 0.538 1.000 0.625 CB 0.999 Z: 19 11.304 2.043 0.571 0.749 0.778 0.389 CA 0.854 19 residues pruned to eliminate duplicates Z: 12 13.847 2.271 0.565 0.824 0.727 0.455 CA 1.221 12 residues pruned to eliminate duplicates Z: 28 20.083 2.164 0.201 0.537 0.926 0.667 CA 1.548 28 residues pruned to eliminate duplicates Z: 7 6.562 2.181 -0.052 0.329 0.833 0.667 CA 1.876 6 residues pruned to eliminate duplicates Z: 21 22.886 2.168 0.607 0.751 0.800 0.250 N 1.468 21 residues pruned to eliminate duplicates Z: 6 3.600 1.923 -0.134 0.438 0.800 0.600 CA 1.289 Z: 14 15.963 1.996 0.316 0.870 0.923 0.846 CB 1.333 14 residues pruned to eliminate duplicates Z: 26 27.020 2.217 0.544 0.875 0.920 0.560 CA 1.248 26 residues pruned to eliminate duplicates Z: 15 10.193 2.040 0.268 0.440 0.857 0.357 CB 1.308 15 residues pruned to eliminate duplicates Z: 38 17.991 2.255 0.230 0.588 0.838 0.595 CA 1.169 38 residues pruned to eliminate duplicates Z: 6 2.685 1.243 0.745 0.437 0.800 0.400 C 0.738 Z: 64 34.680 2.305 0.322 0.688 0.937 0.508 CA 1.288 64 residues pruned to eliminate duplicates Z: 7 2.870 1.830 -0.373 0.648 1.000 0.833 CA 0.890 7 residues pruned to eliminate duplicates Z: 27 20.118 2.263 0.239 0.552 0.923 0.500 CA 1.449 27 residues pruned to eliminate duplicates Z: 6 8.563 1.873 0.925 0.743 1.000 1.000 CA 0.854 6 residues pruned to eliminate duplicates Z: 21 15.624 2.105 0.522 0.819 0.750 0.300 CA 1.102 21 residues pruned to eliminate duplicates 6 1.353 1.415 0.025 0.357 0.800 0.600 N 0.609 ? Z: 6 4.598 1.987 0.310 0.425 0.800 0.600 CA 1.067 6 residues pruned to eliminate duplicates Z: 9 9.032 1.853 0.510 0.886 1.000 0.375 CA 0.823 9 residues pruned to eliminate duplicates Z: 30 15.205 2.165 0.135 0.698 0.931 0.724 CA 1.030 30 residues pruned to eliminate duplicates Z: 17 9.894 2.050 0.168 0.472 0.875 0.625 CA 1.214 17 residues pruned to eliminate duplicates Z: 16 20.143 2.135 0.725 0.916 0.867 0.333 CA 1.151 23 residues pruned to eliminate duplicates Z: 33 31.243 2.228 0.512 0.704 0.906 0.500 CA 1.504 33 residues pruned to eliminate duplicates Z: 8 5.869 1.841 0.099 0.412 1.000 0.429 CB 1.203 Z: 7 4.529 1.954 -0.010 0.627 1.000 0.833 CB 0.848 7 residues pruned to eliminate duplicates Z: 7 2.277 1.733 -0.192 0.480 0.667 0.500 CB 1.016 7 residues pruned to eliminate duplicates Z: 43 27.793 2.331 0.363 0.695 0.857 0.595 CA 1.318 43 residues pruned to eliminate duplicates Z: 11 16.008 2.086 0.767 0.890 0.900 0.500 CA 1.098 11 residues pruned to eliminate duplicates Z: 16 12.827 2.090 0.391 0.430 0.867 0.533 CB 1.413 16 residues pruned to eliminate duplicates Z: 21 21.656 2.287 0.536 0.906 0.950 0.500 CA 1.032 21 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 34 24.325 2.274 0.433 0.471 0.909 0.545 CA 1.471 33 residues pruned to eliminate duplicates Z: 6 4.442 2.001 0.010 0.317 0.800 0.800 CA 1.503 6 residues pruned to eliminate duplicates Z: 32 20.919 2.329 0.165 0.484 0.903 0.516 CA 1.557 32 residues pruned to eliminate duplicates Z: 18 16.925 2.387 0.213 0.548 0.941 0.588 CA 1.437 19 residues pruned to eliminate duplicates Z: 7 4.023 2.108 0.072 0.283 0.833 0.500 CA 1.113 7 residues pruned to eliminate duplicates Z: 36 20.854 2.213 0.205 0.419 0.943 0.457 CA 1.525 36 residues pruned to eliminate duplicates Z: 26 21.356 2.337 0.353 0.471 0.920 0.600 CA 1.512 26 residues pruned to eliminate duplicates Z: 33 22.224 2.311 0.237 0.475 0.938 0.406 CA 1.504 33 residues pruned to eliminate duplicates Z: 20 16.060 2.234 0.283 0.447 0.947 0.474 CA 1.432 19 residues pruned to eliminate duplicates Z: 6 5.353 1.573 0.532 0.469 0.800 0.400 CB 1.282 6 residues pruned to eliminate duplicates Z: 29 18.103 2.254 0.335 0.426 0.857 0.500 CA 1.433 29 residues pruned to eliminate duplicates Z: 36 19.449 2.203 0.321 0.441 0.886 0.429 CA 1.355 33 residues pruned to eliminate duplicates Z: 6 4.593 1.730 0.896 0.197 1.000 0.200 CA 0.898 6 residues pruned to eliminate duplicates Z: 17 11.650 2.143 0.113 0.453 0.812 0.375 CB 1.578 17 residues pruned to eliminate duplicates Z: 36 19.601 2.205 0.288 0.427 0.886 0.486 CA 1.422 36 residues pruned to eliminate duplicates Z: 16 14.634 2.126 0.466 0.495 0.800 0.267 CA 1.523 16 residues pruned to eliminate duplicates Z: 18 11.876 1.951 0.269 0.443 0.941 0.235 CB 1.311 18 residues pruned to eliminate duplicates Z: 7 6.765 2.175 -0.003 0.500 0.833 0.500 CA 1.528 7 residues pruned to eliminate duplicates Z: 34 21.492 2.252 0.375 0.456 0.848 0.424 CA 1.489 34 residues pruned to eliminate duplicates Z: 32 21.724 2.297 0.392 0.446 0.935 0.516 CA 1.379 36 residues pruned to eliminate duplicates Z: 6 4.231 1.910 -0.136 0.463 0.800 0.200 N 1.489 6 residues pruned to eliminate duplicates Z: 14 11.807 2.295 0.196 0.438 0.846 0.538 CA 1.504 14 residues pruned to eliminate duplicates Z: 33 20.322 2.291 0.204 0.659 0.812 0.625 CA 1.383 33 residues pruned to eliminate duplicates Z: 33 23.469 2.273 0.430 0.652 0.875 0.500 CA 1.266 33 residues pruned to eliminate duplicates Z: 32 26.221 2.276 0.326 0.698 0.968 0.581 CA 1.346 31 residues pruned to eliminate duplicates Z: 25 32.486 2.286 0.585 0.804 0.917 0.542 CA 1.531 25 residues pruned to eliminate duplicates Z: 35 28.851 2.332 0.299 0.653 0.971 0.559 CA 1.460 35 residues pruned to eliminate duplicates Z: 30 26.608 2.323 0.313 0.757 0.931 0.483 CA 1.384 30 residues pruned to eliminate duplicates Z: 47 22.664 2.278 0.307 0.603 0.848 0.609 CA 1.200 47 residues pruned to eliminate duplicates Z: 41 25.049 2.167 0.370 0.562 0.900 0.475 CA 1.395 40 residues pruned to eliminate duplicates Z: 25 21.316 2.236 0.278 0.866 0.833 0.500 CA 1.338 25 residues pruned to eliminate duplicates Z: 55 30.300 2.255 0.366 0.608 0.907 0.574 CA 1.332 55 residues pruned to eliminate duplicates Z: 76 34.910 2.297 0.302 0.624 0.893 0.520 CA 1.342 76 residues pruned to eliminate duplicates Z: 33 26.227 2.315 0.316 0.679 0.906 0.562 CA 1.425 33 residues pruned to eliminate duplicates Z: 41 29.667 2.352 0.284 0.675 0.925 0.600 CA 1.429 41 residues pruned to eliminate duplicates Z: 32 23.400 2.257 0.304 0.719 0.839 0.387 CA 1.396 32 residues pruned to eliminate duplicates Z: 32 26.035 2.315 0.441 0.666 0.871 0.516 CA 1.380 32 residues pruned to eliminate duplicates Z: 33 34.626 2.311 0.488 0.715 1.000 0.406 CA 1.465 34 residues pruned to eliminate duplicates Z: 26 22.187 2.264 0.382 0.859 0.840 0.480 CA 1.243 26 residues pruned to eliminate duplicates Z: 34 25.468 2.212 0.343 0.661 0.879 0.424 CA 1.462 34 residues pruned to eliminate duplicates Z: 56 30.320 2.331 0.247 0.640 0.891 0.491 CA 1.386 56 residues pruned to eliminate duplicates Z: 51 28.075 2.306 0.312 0.589 0.900 0.480 CA 1.339 51 residues pruned to eliminate duplicates Z: 54 28.300 2.182 0.412 0.659 0.906 0.509 CA 1.202 54 residues pruned to eliminate duplicates Z: 53 26.524 2.265 0.298 0.587 0.904 0.577 CA 1.273 53 residues pruned to eliminate duplicates Z: 42 19.597 2.243 0.206 0.665 0.927 0.659 CA 1.048 42 residues pruned to eliminate duplicates Z: 52 28.681 2.270 0.319 0.679 0.961 0.529 CA 1.184 52 residues pruned to eliminate duplicates Z: 56 27.793 2.265 0.233 0.588 0.909 0.455 CA 1.357 56 residues pruned to eliminate duplicates Z: 24 10.941 2.139 0.212 0.756 0.783 0.435 CA 0.895 24 residues pruned to eliminate duplicates Z: 53 27.142 2.285 0.251 0.613 0.981 0.481 CA 1.206 47 residues pruned to eliminate duplicates Z: 23 19.022 2.116 0.373 0.811 0.864 0.636 CA 1.233 23 residues pruned to eliminate duplicates Z: 32 19.959 2.258 0.390 0.629 0.871 0.484 CA 1.161 32 residues pruned to eliminate duplicates Z: 32 20.029 2.243 0.376 0.613 0.935 0.548 CA 1.120 32 residues pruned to eliminate duplicates Z: 28 17.886 2.240 0.169 0.696 0.889 0.444 CA 1.237 27 residues pruned to eliminate duplicates Z: 23 13.023 2.087 0.300 0.821 0.818 0.545 CA 0.947 23 residues pruned to eliminate duplicates Z: 47 21.084 2.253 0.251 0.568 0.870 0.587 CA 1.188 47 residues pruned to eliminate duplicates Z: 43 19.848 2.277 0.177 0.613 0.857 0.452 CA 1.198 43 residues pruned to eliminate duplicates Z: 55 25.167 2.271 0.248 0.608 0.926 0.444 CA 1.178 55 residues pruned to eliminate duplicates Z: 24 19.505 2.191 0.473 0.668 0.913 0.391 CA 1.182 24 residues pruned to eliminate duplicates Z: 43 23.084 2.261 0.253 0.585 0.929 0.452 CA 1.248 43 residues pruned to eliminate duplicates Z: 30 25.440 2.276 0.437 0.662 0.966 0.448 CA 1.288 30 residues pruned to eliminate duplicates Z: 55 24.393 2.252 0.301 0.617 0.889 0.519 CA 1.141 55 residues pruned to eliminate duplicates Z: 34 20.431 2.211 0.441 0.605 0.788 0.394 CA 1.282 34 residues pruned to eliminate duplicates Z: 21 20.874 2.203 0.530 0.696 0.950 0.500 CA 1.219 21 residues pruned to eliminate duplicates Z: 48 21.782 2.193 0.280 0.583 0.872 0.340 CA 1.197 48 residues pruned to eliminate duplicates Z: 75 38.175 2.324 0.270 0.635 0.946 0.500 CA 1.400 76 residues pruned to eliminate duplicates Z: 21 21.804 2.176 0.791 0.849 0.900 0.250 CA 1.030 21 residues pruned to eliminate duplicates Z: 19 21.614 2.296 0.651 0.589 0.944 0.444 CA 1.307 18 residues pruned to eliminate duplicates Z: 12 17.085 2.191 0.941 0.854 0.818 0.364 CA 1.094 12 residues pruned to eliminate duplicates Z: 38 21.970 2.189 0.413 0.544 0.865 0.324 CA 1.293 42 residues pruned to eliminate duplicates Z: 25 22.685 2.341 0.449 0.778 0.917 0.500 CA 1.165 25 residues pruned to eliminate duplicates Z: 31 17.559 2.231 0.376 0.639 0.800 0.433 CA 1.146 31 residues pruned to eliminate duplicates Z: 77 30.806 2.253 0.304 0.641 0.816 0.408 CA 1.292 77 residues pruned to eliminate duplicates Z: 19 12.223 2.224 0.233 0.550 0.833 0.333 CA 1.200 19 residues pruned to eliminate duplicates Z: 7 2.479 2.185 -0.189 0.094 0.667 0.333 CB 1.443 7 residues pruned to eliminate duplicates 109 residues left after pruning, divided into chains as follows: A: 32 B: 77 CC for partial structure against native data = 11.18 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.692, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.730, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.823, Connect. = 0.766 for dens.mod. cycle 3 = 0.300, Contrast = 0.829, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.828, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.826, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.823, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.820, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.816, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.813, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1558 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 166 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 19.157 2.274 0.116 0.879 1.000 0.857 CB 1.463 B: 14 12.850 2.156 0.374 0.491 0.846 0.462 CA 1.435 C: 40 23.522 2.243 0.284 0.624 0.846 0.564 CA 1.374 15 residues pruned to eliminate duplicates D: 16 16.126 2.250 0.310 0.796 0.800 0.400 CA 1.362 16 residues pruned to eliminate duplicates E: 11 15.908 2.318 0.262 0.869 1.000 0.800 CB 1.256 17 residues pruned to eliminate duplicates F: 25 24.827 2.143 0.440 0.805 0.958 0.667 CA 1.313 26 residues pruned to eliminate duplicates G: 16 9.465 2.129 0.047 0.525 1.000 0.533 CB 1.070 10 residues pruned to eliminate duplicates H: 8 16.936 2.199 0.756 0.852 0.857 0.857 N 1.430 8 residues pruned to eliminate duplicates I: 35 20.520 2.206 0.265 0.448 0.912 0.500 CA 1.458 20 residues pruned to eliminate duplicates J: 17 16.777 2.148 0.372 0.876 0.875 0.375 CA 1.182 K: 59 23.208 2.227 0.167 0.611 0.793 0.362 CA 1.331 45 residues pruned to eliminate duplicates L: 6 5.794 1.687 0.046 0.501 1.000 0.400 O 1.467 5 residues pruned to eliminate duplicates M: 16 14.900 2.150 -0.007 0.852 0.933 0.600 CB 1.429 16 residues pruned to eliminate duplicates N: 10 8.590 2.147 0.132 0.607 1.000 0.556 CA 1.065 10 residues pruned to eliminate duplicates O: 13 6.511 1.947 0.024 0.392 0.750 0.500 CA 1.410 13 residues pruned to eliminate duplicates P: 37 20.414 2.147 0.331 0.495 0.861 0.528 CA 1.390 38 residues pruned to eliminate duplicates Q: 23 18.071 2.034 0.490 0.877 0.955 0.682 CA 0.968 17 residues pruned to eliminate duplicates R: 9 9.078 1.899 0.409 0.780 1.000 0.375 CA 0.937 9 residues pruned to eliminate duplicates S: 14 21.985 2.344 0.342 0.886 0.923 0.615 CA 1.515 14 residues pruned to eliminate duplicates T: 6 4.072 2.013 0.141 0.504 0.800 0.800 CB 0.987 6 residues pruned to eliminate duplicates U: 18 10.704 2.275 -0.043 0.435 0.941 0.412 CA 1.356 18 residues pruned to eliminate duplicates V: 6 4.060 1.975 -0.115 0.828 0.800 0.400 CA 0.978 6 residues pruned to eliminate duplicates W: 39 21.129 2.280 0.222 0.634 0.816 0.395 CA 1.330 39 residues pruned to eliminate duplicates X: 25 13.581 2.170 -0.051 0.780 0.917 0.542 CA 1.147 25 residues pruned to eliminate duplicates Y: 16 19.511 2.201 0.380 0.918 0.933 0.733 CA 1.253 16 residues pruned to eliminate duplicates Z: 6 3.558 2.125 -0.105 0.242 0.800 0.400 N 1.409 6 residues pruned to eliminate duplicates Z: 17 16.992 2.107 0.468 0.830 0.812 0.312 CA 1.270 17 residues pruned to eliminate duplicates Z: 26 20.424 2.221 0.426 0.815 0.760 0.320 CA 1.290 26 residues pruned to eliminate duplicates Z: 20 14.266 2.028 0.298 0.926 1.000 0.895 CA 0.872 20 residues pruned to eliminate duplicates Z: 19 16.450 2.209 0.221 0.487 0.889 0.444 CA 1.638 19 residues pruned to eliminate duplicates Z: 13 8.745 2.217 0.166 0.346 0.750 0.417 CA 1.540 12 residues pruned to eliminate duplicates Z: 7 3.036 2.085 -0.134 0.313 0.833 0.500 N 1.013 7 residues pruned to eliminate duplicates Z: 22 9.210 2.189 0.029 0.360 0.857 0.619 CA 1.211 22 residues pruned to eliminate duplicates Z: 56 27.499 2.288 0.224 0.603 0.891 0.436 CA 1.348 56 residues pruned to eliminate duplicates Z: 13 13.571 2.138 0.262 0.799 0.917 0.500 CA 1.219 13 residues pruned to eliminate duplicates Z: 15 14.129 2.087 0.422 0.861 0.929 0.714 CA 1.007 15 residues pruned to eliminate duplicates Z: 15 16.692 2.089 0.443 0.811 1.000 0.571 CA 1.129 15 residues pruned to eliminate duplicates Z: 14 13.702 2.169 0.273 0.911 1.000 0.846 CA 0.976 14 residues pruned to eliminate duplicates Z: 23 24.396 2.199 0.434 0.823 0.864 0.455 CA 1.444 23 residues pruned to eliminate duplicates Z: 56 30.198 2.296 0.181 0.634 0.945 0.545 CA 1.401 60 residues pruned to eliminate duplicates Z: 8 8.491 1.807 0.499 0.673 1.000 0.714 CB 1.010 Z: 23 15.608 2.082 0.235 0.850 0.955 0.773 CA 1.004 23 residues pruned to eliminate duplicates Z: 11 5.604 2.032 0.010 0.289 0.900 0.500 CA 1.216 7 residues pruned to eliminate duplicates Z: 7 5.074 1.979 -0.229 0.802 1.000 0.833 CA 1.043 7 residues pruned to eliminate duplicates Z: 7 5.440 1.804 0.040 0.826 1.000 0.833 CA 0.893 7 residues pruned to eliminate duplicates Z: 59 27.712 2.274 0.194 0.632 0.914 0.621 CA 1.297 59 residues pruned to eliminate duplicates Z: 45 22.218 2.208 0.263 0.622 0.932 0.477 CA 1.149 45 residues pruned to eliminate duplicates Z: 8 6.822 1.987 -0.001 0.545 1.000 0.714 CA 1.243 8 residues pruned to eliminate duplicates Z: 16 11.151 2.113 0.158 0.479 0.867 0.467 CA 1.387 16 residues pruned to eliminate duplicates Z: 7 8.665 2.302 0.016 0.827 1.000 0.833 CB 1.140 7 residues pruned to eliminate duplicates Z: 8 5.200 1.849 0.221 0.531 0.714 0.429 CA 1.182 8 residues pruned to eliminate duplicates Z: 6 3.599 2.111 -0.131 0.497 0.800 0.400 CB 1.101 6 residues pruned to eliminate duplicates Z: 15 15.948 2.050 0.387 0.854 0.929 0.500 CA 1.191 15 residues pruned to eliminate duplicates Z: 25 16.332 2.170 0.195 0.866 0.792 0.542 CA 1.189 25 residues pruned to eliminate duplicates Z: 19 12.015 2.184 0.232 0.500 0.889 0.667 CA 1.184 20 residues pruned to eliminate duplicates Z: 14 13.540 2.018 0.253 0.857 0.923 0.846 CA 1.185 14 residues pruned to eliminate duplicates Z: 8 6.739 1.673 0.259 0.532 1.000 0.571 CB 1.172 8 residues pruned to eliminate duplicates Z: 49 24.971 2.228 0.128 0.556 0.938 0.521 CA 1.448 49 residues pruned to eliminate duplicates Z: 75 35.247 2.251 0.419 0.652 0.878 0.378 CA 1.268 71 residues pruned to eliminate duplicates Z: 30 17.632 2.106 0.323 0.558 1.000 0.586 CA 1.111 30 residues pruned to eliminate duplicates Z: 13 8.672 2.051 0.353 0.832 0.833 0.583 CA 0.813 13 residues pruned to eliminate duplicates Z: 55 25.978 2.219 0.174 0.656 0.889 0.444 CA 1.321 55 residues pruned to eliminate duplicates Z: 8 17.196 2.169 0.921 0.732 0.857 0.571 CA 1.477 8 residues pruned to eliminate duplicates Z: 6 3.883 1.836 0.047 0.429 0.800 0.600 CA 1.215 6 residues pruned to eliminate duplicates Z: 18 14.146 2.190 0.256 0.843 0.882 0.529 CA 1.052 18 residues pruned to eliminate duplicates Z: 8 2.640 1.695 0.593 0.290 0.714 0.429 CB 0.655 6 residues pruned to eliminate duplicates Z: 7 2.020 1.429 0.534 0.305 1.000 0.667 CB 0.468 Z: 18 14.158 2.267 0.367 0.530 0.882 0.471 CA 1.219 21 residues pruned to eliminate duplicates Z: 8 7.949 1.771 0.481 0.595 1.000 0.714 CB 1.046 Z: 32 22.075 2.247 0.336 0.551 0.935 0.516 CA 1.344 32 residues pruned to eliminate duplicates Z: 13 12.881 1.978 0.473 0.839 1.000 0.500 CA 0.953 13 residues pruned to eliminate duplicates Z: 14 9.231 2.132 0.422 0.862 0.846 0.538 CA 0.733 14 residues pruned to eliminate duplicates Z: 31 9.931 2.024 0.097 0.439 0.800 0.300 CA 1.086 31 residues pruned to eliminate duplicates Z: 10 5.464 1.929 0.125 0.315 0.889 0.556 CA 1.158 Z: 8 3.348 1.914 -0.004 0.436 1.000 0.571 CB 0.709 Z: 31 19.690 2.296 0.260 0.722 0.767 0.467 CA 1.326 31 residues pruned to eliminate duplicates Z: 12 14.348 1.939 0.313 0.835 0.909 0.727 CA 1.400 12 residues pruned to eliminate duplicates Z: 6 3.916 1.904 -0.153 0.620 1.000 0.600 C 0.969 5 residues pruned to eliminate duplicates Z: 7 4.041 2.084 -0.125 0.409 0.833 0.500 CA 1.195 7 residues pruned to eliminate duplicates Z: 21 10.764 1.863 0.309 0.467 0.950 0.600 CA 1.074 25 residues pruned to eliminate duplicates Z: 25 23.678 2.256 0.412 0.655 0.917 0.542 CA 1.433 25 residues pruned to eliminate duplicates Z: 19 12.506 2.192 0.422 0.446 0.889 0.556 CA 1.125 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 19 13.498 2.274 0.220 0.468 0.944 0.667 CA 1.254 19 residues pruned to eliminate duplicates Z: 6 3.458 2.090 0.126 0.266 1.000 0.200 CA 0.858 6 residues pruned to eliminate duplicates Z: 33 21.723 2.270 0.348 0.489 0.938 0.500 CA 1.353 33 residues pruned to eliminate duplicates Z: 18 16.901 2.355 0.359 0.548 0.941 0.647 CA 1.298 19 residues pruned to eliminate duplicates Z: 6 4.266 1.887 0.486 0.181 0.800 0.400 CA 1.250 6 residues pruned to eliminate duplicates Z: 35 17.366 2.200 0.144 0.495 0.853 0.471 CA 1.394 35 residues pruned to eliminate duplicates Z: 14 19.834 2.354 0.326 0.542 1.000 0.615 CB 1.692 15 residues pruned to eliminate duplicates Z: 12 9.468 2.105 0.241 0.549 0.727 0.364 CA 1.432 12 residues pruned to eliminate duplicates Z: 16 19.678 2.310 0.469 0.561 0.867 0.467 CB 1.629 16 residues pruned to eliminate duplicates Z: 26 22.212 2.176 0.273 0.879 0.920 0.600 CA 1.264 26 residues pruned to eliminate duplicates Z: 33 25.490 2.271 0.231 0.692 0.906 0.594 CA 1.491 33 residues pruned to eliminate duplicates Z: 14 12.264 2.345 0.214 0.490 0.923 0.308 CA 1.308 14 residues pruned to eliminate duplicates Z: 47 28.430 2.311 0.184 0.617 0.978 0.543 CA 1.402 47 residues pruned to eliminate duplicates Z: 12 13.418 2.503 0.201 0.533 0.818 0.273 CA 1.593 12 residues pruned to eliminate duplicates Z: 63 27.783 2.210 0.186 0.603 0.903 0.500 CA 1.351 63 residues pruned to eliminate duplicates Z: 59 23.235 2.253 0.142 0.594 0.897 0.500 CA 1.209 59 residues pruned to eliminate duplicates Z: 60 26.330 2.261 0.127 0.615 0.898 0.458 CA 1.343 60 residues pruned to eliminate duplicates Z: 55 29.635 2.323 0.191 0.604 0.889 0.426 CA 1.485 55 residues pruned to eliminate duplicates Z: 40 24.091 2.271 0.215 0.619 0.949 0.615 CA 1.316 40 residues pruned to eliminate duplicates Z: 43 24.471 2.271 0.144 0.627 0.833 0.500 CA 1.547 43 residues pruned to eliminate duplicates Z: 42 22.068 2.233 0.248 0.567 0.878 0.488 CA 1.320 42 residues pruned to eliminate duplicates Z: 46 24.461 2.189 0.383 0.609 0.822 0.444 CA 1.321 46 residues pruned to eliminate duplicates Z: 52 27.952 2.289 0.183 0.583 0.922 0.510 CA 1.448 52 residues pruned to eliminate duplicates Z: 52 31.746 2.200 0.402 0.652 0.882 0.529 CA 1.418 52 residues pruned to eliminate duplicates Z: 77 32.428 2.291 0.219 0.632 0.921 0.539 CA 1.278 77 residues pruned to eliminate duplicates Z: 33 27.117 2.301 0.332 0.702 0.875 0.531 CA 1.487 33 residues pruned to eliminate duplicates Z: 28 22.349 2.147 0.499 0.800 0.852 0.519 CA 1.207 28 residues pruned to eliminate duplicates Z: 31 27.018 2.257 0.404 0.692 0.900 0.500 CA 1.451 31 residues pruned to eliminate duplicates Z: 32 15.651 2.249 0.080 0.551 0.935 0.452 CA 1.177 32 residues pruned to eliminate duplicates Z: 19 20.520 2.266 0.407 0.771 0.944 0.500 CA 1.263 19 residues pruned to eliminate duplicates Z: 54 27.662 2.349 0.222 0.582 0.868 0.415 CA 1.410 54 residues pruned to eliminate duplicates Z: 18 13.325 2.228 0.140 0.619 0.941 0.412 CA 1.208 18 residues pruned to eliminate duplicates Z: 56 24.350 2.291 0.232 0.624 0.909 0.473 CA 1.138 56 residues pruned to eliminate duplicates Z: 39 17.061 2.227 0.160 0.564 0.868 0.421 CA 1.158 39 residues pruned to eliminate duplicates Z: 27 21.235 2.287 0.241 0.715 0.846 0.346 CA 1.428 27 residues pruned to eliminate duplicates Z: 38 21.548 2.229 0.327 0.595 0.892 0.405 CA 1.227 38 residues pruned to eliminate duplicates Z: 41 27.962 2.312 0.226 0.667 0.925 0.600 CA 1.445 41 residues pruned to eliminate duplicates Z: 28 12.052 2.248 0.051 0.474 0.741 0.444 CA 1.360 28 residues pruned to eliminate duplicates Z: 55 25.741 2.296 0.136 0.622 0.944 0.537 CA 1.267 55 residues pruned to eliminate duplicates Z: 42 21.106 2.274 0.169 0.548 0.951 0.415 CA 1.244 44 residues pruned to eliminate duplicates Z: 13 12.511 2.177 0.405 0.723 0.750 0.500 CA 1.288 13 residues pruned to eliminate duplicates Z: 66 31.185 2.320 0.184 0.672 0.908 0.538 CA 1.324 66 residues pruned to eliminate duplicates Z: 27 12.241 2.293 0.033 0.534 0.846 0.462 CA 1.158 27 residues pruned to eliminate duplicates Z: 39 15.307 2.239 0.213 0.536 0.763 0.421 CA 1.156 39 residues pruned to eliminate duplicates Z: 43 20.590 2.236 0.280 0.541 0.833 0.429 CA 1.280 41 residues pruned to eliminate duplicates Z: 9 6.786 2.179 0.215 0.778 0.625 0.250 CA 1.134 9 residues pruned to eliminate duplicates Z: 61 24.875 2.259 0.214 0.597 0.817 0.400 CA 1.307 61 residues pruned to eliminate duplicates Z: 59 25.142 2.317 0.224 0.612 0.759 0.397 CA 1.380 59 residues pruned to eliminate duplicates Z: 41 21.118 2.221 0.172 0.582 0.925 0.450 CA 1.282 41 residues pruned to eliminate duplicates Z: 25 20.831 2.209 0.390 0.626 0.958 0.417 CA 1.283 25 residues pruned to eliminate duplicates Z: 31 20.090 2.208 0.365 0.626 0.800 0.400 CA 1.350 31 residues pruned to eliminate duplicates Z: 37 16.709 2.191 0.267 0.541 0.806 0.417 CA 1.196 37 residues pruned to eliminate duplicates Z: 21 17.578 2.243 0.329 0.651 0.950 0.450 CA 1.206 21 residues pruned to eliminate duplicates Z: 22 14.151 2.221 0.169 0.520 0.857 0.381 CA 1.360 22 residues pruned to eliminate duplicates Z: 44 21.509 2.240 0.253 0.515 0.884 0.442 CA 1.302 44 residues pruned to eliminate duplicates Z: 77 34.078 2.305 0.279 0.626 0.842 0.421 CA 1.398 77 residues pruned to eliminate duplicates Z: 12 12.891 2.160 0.714 0.813 0.636 0.364 CA 1.256 12 residues pruned to eliminate duplicates Z: 26 17.559 2.144 0.280 0.536 0.880 0.320 CA 1.403 26 residues pruned to eliminate duplicates Z: 19 15.333 2.321 0.360 0.575 0.833 0.333 CA 1.277 19 residues pruned to eliminate duplicates Z: 34 22.111 2.170 0.420 0.578 0.848 0.424 CA 1.366 34 residues pruned to eliminate duplicates Z: 25 20.157 1.994 0.552 0.841 1.000 0.500 CA 0.992 25 residues pruned to eliminate duplicates Z: 34 22.719 2.192 0.403 0.579 0.848 0.333 CA 1.405 36 residues pruned to eliminate duplicates Z: 28 17.074 2.121 0.377 0.740 0.852 0.444 CA 1.065 28 residues pruned to eliminate duplicates Z: 23 15.967 2.266 0.272 0.658 0.909 0.364 CA 1.123 25 residues pruned to eliminate duplicates Z: 6 6.200 2.066 0.156 0.296 1.000 0.400 CA 1.459 7 residues pruned to eliminate duplicates 108 residues left after pruning, divided into chains as follows: A: 32 B: 76 CC for partial structure against native data = 10.99 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.692, Connect. = 0.732 for dens.mod. cycle 1 = 0.300, Contrast = 0.733, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.824, Connect. = 0.764 for dens.mod. cycle 3 = 0.300, Contrast = 0.830, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.829, Connect. = 0.770 for dens.mod. cycle 5 = 0.300, Contrast = 0.827, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.824, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.821, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.818, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.815, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1542 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 165 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 11.170 2.086 0.257 0.429 0.938 0.500 CB 1.222 B: 17 14.373 2.174 0.222 0.509 0.938 0.500 CB 1.430 17 residues pruned to eliminate duplicates C: 26 17.398 2.064 0.162 0.903 0.960 0.800 CA 1.078 D: 14 20.187 2.235 0.257 0.926 1.000 0.923 CA 1.398 14 residues pruned to eliminate duplicates E: 27 20.915 2.081 0.244 0.851 0.923 0.615 CA 1.270 26 residues pruned to eliminate duplicates F: 21 11.179 2.153 0.180 0.455 1.000 0.450 CA 1.030 G: 7 7.980 2.211 0.141 0.837 0.833 0.500 CA 1.159 7 residues pruned to eliminate duplicates H: 11 9.397 1.903 0.196 0.815 0.900 0.700 CA 1.103 I: 25 21.288 2.153 0.265 0.841 0.917 0.667 CA 1.298 27 residues pruned to eliminate duplicates J: 20 14.636 2.114 0.162 0.859 0.895 0.474 CA 1.123 11 residues pruned to eliminate duplicates K: 38 22.018 2.257 0.221 0.641 0.811 0.405 CA 1.419 32 residues pruned to eliminate duplicates L: 37 21.065 2.196 0.311 0.496 0.889 0.556 CA 1.377 16 residues pruned to eliminate duplicates M: 20 17.784 2.249 0.326 0.897 0.895 0.474 CA 1.095 20 residues pruned to eliminate duplicates N: 16 9.653 2.165 0.078 0.382 0.800 0.333 CB 1.515 16 residues pruned to eliminate duplicates O: 6 4.431 1.984 0.043 0.726 0.800 0.600 CA 0.976 6 residues pruned to eliminate duplicates P: 34 19.213 2.248 0.264 0.445 0.879 0.485 CA 1.418 34 residues pruned to eliminate duplicates Q: 34 23.996 2.267 0.297 0.487 0.909 0.515 CA 1.582 38 residues pruned to eliminate duplicates R: 18 14.000 2.269 0.292 0.479 0.941 0.412 CA 1.258 19 residues pruned to eliminate duplicates S: 8 5.923 1.932 0.032 0.814 0.857 0.857 CA 0.997 8 residues pruned to eliminate duplicates T: 23 16.622 2.052 0.394 0.826 0.909 0.818 CA 1.027 21 residues pruned to eliminate duplicates U: 9 15.082 2.056 0.729 0.801 0.875 0.375 CA 1.318 9 residues pruned to eliminate duplicates V: 11 14.386 1.991 0.897 0.802 0.800 0.600 CA 1.157 10 residues pruned to eliminate duplicates W: 25 19.706 2.232 0.431 0.810 0.833 0.458 CA 1.154 25 residues pruned to eliminate duplicates X: 7 3.106 1.934 -0.219 0.372 0.833 0.500 N 1.155 7 residues pruned to eliminate duplicates Y: 23 19.442 2.052 0.799 0.846 0.818 0.409 CA 1.019 23 residues pruned to eliminate duplicates Z: 21 16.164 2.117 0.374 0.839 0.850 0.500 CA 1.092 21 residues pruned to eliminate duplicates Z: 16 15.905 2.303 0.274 0.877 0.867 0.733 CA 1.173 16 residues pruned to eliminate duplicates Z: 19 19.384 2.010 0.562 0.872 0.944 0.556 CA 1.123 19 residues pruned to eliminate duplicates Z: 16 9.094 2.136 0.164 0.416 0.733 0.333 CB 1.405 16 residues pruned to eliminate duplicates Z: 57 24.247 2.231 0.220 0.603 0.857 0.411 CA 1.258 61 residues pruned to eliminate duplicates Z: 8 2.433 1.860 0.116 0.327 0.714 0.429 CB 0.750 5 residues pruned to eliminate duplicates Z: 17 13.745 2.157 0.264 0.861 0.875 0.625 CA 1.058 17 residues pruned to eliminate duplicates Z: 29 18.111 2.029 0.289 0.807 0.857 0.321 CA 1.169 29 residues pruned to eliminate duplicates Z: 40 22.156 2.261 0.272 0.670 0.821 0.462 CA 1.286 40 residues pruned to eliminate duplicates Z: 40 16.073 2.178 0.139 0.597 0.846 0.538 CA 1.118 40 residues pruned to eliminate duplicates Z: 30 19.656 2.293 0.395 0.456 0.862 0.448 CA 1.385 30 residues pruned to eliminate duplicates Z: 7 2.601 1.912 0.086 0.318 0.833 0.167 CB 0.750 7 residues pruned to eliminate duplicates Z: 14 10.777 2.058 0.534 0.781 0.692 0.308 CA 1.068 14 residues pruned to eliminate duplicates Z: 25 23.404 2.267 0.428 0.862 0.833 0.583 CA 1.301 25 residues pruned to eliminate duplicates Z: 22 20.797 2.153 0.576 0.866 0.857 0.524 CA 1.142 22 residues pruned to eliminate duplicates Z: 51 25.878 2.273 0.204 0.615 0.900 0.360 CA 1.332 50 residues pruned to eliminate duplicates Z: 31 21.462 2.244 0.284 0.505 0.933 0.533 CA 1.449 31 residues pruned to eliminate duplicates Z: 24 19.548 2.150 0.488 0.641 0.826 0.435 CA 1.352 16 residues pruned to eliminate duplicates Z: 36 18.595 2.255 0.242 0.580 0.914 0.486 CA 1.137 36 residues pruned to eliminate duplicates 6 1.929 1.929 -0.244 0.570 1.000 0.800 CB 0.553 ? Z: 13 13.352 2.031 0.489 0.878 0.917 0.917 CA 1.009 13 residues pruned to eliminate duplicates Z: 7 5.891 1.980 0.183 0.785 0.667 0.333 CA 1.199 7 residues pruned to eliminate duplicates Z: 6 4.068 1.947 0.175 0.455 1.000 0.400 N 0.833 6 residues pruned to eliminate duplicates Z: 10 5.362 2.090 0.031 0.325 0.778 0.444 CA 1.292 10 residues pruned to eliminate duplicates Z: 24 17.865 2.188 0.246 0.830 0.739 0.435 CA 1.390 24 residues pruned to eliminate duplicates Z: 12 11.847 2.096 0.561 0.812 0.636 0.273 CA 1.308 12 residues pruned to eliminate duplicates Z: 15 8.294 2.147 -0.008 0.473 0.857 0.500 CA 1.248 15 residues pruned to eliminate duplicates Z: 18 20.061 2.282 0.210 0.778 0.882 0.529 CA 1.563 18 residues pruned to eliminate duplicates Z: 8 6.426 1.765 0.280 0.617 1.000 0.714 CB 0.962 Z: 26 16.492 2.083 0.319 0.857 0.920 0.600 CA 0.962 26 residues pruned to eliminate duplicates Z: 25 24.804 2.269 0.416 0.852 0.875 0.542 CA 1.332 25 residues pruned to eliminate duplicates Z: 14 8.405 2.127 0.091 0.585 0.846 0.538 CA 1.094 14 residues pruned to eliminate duplicates Z: 19 20.792 2.359 0.425 0.800 0.833 0.500 CA 1.345 19 residues pruned to eliminate duplicates Z: 39 19.903 2.135 0.285 0.651 0.947 0.526 CA 1.079 39 residues pruned to eliminate duplicates Z: 7 3.916 1.777 0.247 0.479 0.667 0.333 CA 1.105 Z: 13 14.975 2.134 0.497 0.873 0.833 0.500 CA 1.183 13 residues pruned to eliminate duplicates Z: 26 13.956 2.228 0.206 0.568 0.920 0.480 CA 1.057 26 residues pruned to eliminate duplicates Z: 6 5.720 1.843 0.109 0.532 1.000 0.800 CB 1.212 Z: 17 13.385 2.000 0.448 0.462 0.938 0.562 CA 1.282 17 residues pruned to eliminate duplicates Z: 11 16.836 2.092 0.807 0.853 0.900 0.400 CA 1.157 11 residues pruned to eliminate duplicates Z: 70 27.748 2.224 0.203 0.625 0.884 0.536 CA 1.256 70 residues pruned to eliminate duplicates Z: 20 7.496 2.056 0.051 0.358 0.895 0.368 CA 1.037 20 residues pruned to eliminate duplicates Z: 19 18.162 2.254 0.243 0.639 0.944 0.500 CA 1.421 21 residues pruned to eliminate duplicates Z: 33 18.975 2.210 0.226 0.502 0.906 0.562 CA 1.364 33 residues pruned to eliminate duplicates Z: 10 13.851 2.009 0.672 0.808 0.889 0.333 CA 1.182 10 residues pruned to eliminate duplicates Z: 37 18.969 2.136 0.260 0.488 0.861 0.556 CA 1.380 37 residues pruned to eliminate duplicates Z: 32 20.137 2.272 0.351 0.423 0.903 0.419 CA 1.414 32 residues pruned to eliminate duplicates Z: 6 3.534 2.069 -0.260 0.583 0.800 0.600 C 1.191 Z: 18 13.006 2.163 0.559 0.796 0.765 0.294 CA 0.943 18 residues pruned to eliminate duplicates Z: 15 20.591 2.312 0.409 0.861 1.000 0.714 CA 1.241 15 residues pruned to eliminate duplicates Z: 16 13.565 2.177 0.219 0.520 0.800 0.400 CB 1.617 16 residues pruned to eliminate duplicates Z: 18 16.904 2.136 0.462 0.880 0.824 0.471 CA 1.156 18 residues pruned to eliminate duplicates Z: 37 24.938 2.196 0.312 0.668 0.861 0.500 CA 1.434 37 residues pruned to eliminate duplicates Z: 22 17.594 1.965 0.523 0.834 0.952 0.524 CA 1.009 22 residues pruned to eliminate duplicates Z: 13 9.504 2.145 0.198 0.555 1.000 0.667 CA 1.012 13 residues pruned to eliminate duplicates Z: 17 25.919 2.147 0.918 0.830 0.938 0.500 CA 1.261 25 residues pruned to eliminate duplicates Z: 29 12.161 2.112 0.085 0.532 0.893 0.571 CA 1.089 29 residues pruned to eliminate duplicates 6 1.353 1.683 0.295 0.100 0.600 0.600 CA 0.771 ? Z: 14 12.741 2.141 0.319 0.533 0.846 0.462 CB 1.431 14 residues pruned to eliminate duplicates Z: 25 26.150 2.131 0.483 0.888 0.875 0.458 CA 1.391 25 residues pruned to eliminate duplicates Z: 7 4.019 1.530 0.432 0.249 0.833 0.667 N 1.200 Z: 7 2.880 1.814 0.304 0.491 0.500 0.167 CA 1.003 7 residues pruned to eliminate duplicates Z: 12 11.692 2.014 0.350 0.829 0.909 0.545 CA 1.073 12 residues pruned to eliminate duplicates Z: 6 4.431 1.714 0.308 0.380 1.000 0.600 CB 1.004 Using tripeptides from previous cycle as seeds Z: 15 7.839 2.192 0.098 0.376 0.786 0.429 CA 1.264 15 residues pruned to eliminate duplicates Z: 18 15.382 2.308 0.385 0.489 0.941 0.588 CA 1.253 20 residues pruned to eliminate duplicates Z: 6 3.405 2.021 0.277 0.242 0.800 0.000 CA 0.994 6 residues pruned to eliminate duplicates Z: 34 18.609 2.243 0.294 0.457 0.848 0.455 CA 1.374 34 residues pruned to eliminate duplicates Z: 18 13.686 2.315 0.166 0.493 0.882 0.647 CA 1.403 18 residues pruned to eliminate duplicates Z: 33 20.180 2.305 0.344 0.450 0.844 0.406 CA 1.437 33 residues pruned to eliminate duplicates Z: 19 13.910 2.266 0.318 0.421 0.944 0.611 CA 1.263 19 residues pruned to eliminate duplicates Z: 34 20.506 2.285 0.317 0.459 0.909 0.515 CA 1.361 34 residues pruned to eliminate duplicates Z: 51 23.328 2.148 0.362 0.435 0.880 0.480 CA 1.370 52 residues pruned to eliminate duplicates Z: 6 3.341 1.652 0.625 0.364 0.800 0.400 CB 0.805 6 residues pruned to eliminate duplicates Z: 20 16.744 2.244 0.235 0.468 0.947 0.421 CA 1.512 20 residues pruned to eliminate duplicates Z: 17 14.839 2.171 0.312 0.503 0.938 0.438 CB 1.386 17 residues pruned to eliminate duplicates Z: 17 15.657 2.195 0.234 0.429 0.938 0.375 CB 1.659 17 residues pruned to eliminate duplicates Z: 34 19.658 2.310 0.295 0.411 0.879 0.394 CA 1.430 34 residues pruned to eliminate duplicates Z: 34 23.081 2.249 0.475 0.468 0.909 0.485 CA 1.376 35 residues pruned to eliminate duplicates Z: 6 2.667 1.848 -0.270 0.310 1.000 0.200 CA 1.092 6 residues pruned to eliminate duplicates Z: 14 10.363 2.135 0.100 0.348 0.923 0.462 CA 1.565 14 residues pruned to eliminate duplicates Z: 53 25.132 2.293 0.192 0.601 0.865 0.519 CA 1.339 53 residues pruned to eliminate duplicates Z: 66 33.402 2.286 0.261 0.655 0.969 0.569 CA 1.285 66 residues pruned to eliminate duplicates Z: 34 20.157 2.235 0.177 0.632 0.939 0.515 CA 1.254 34 residues pruned to eliminate duplicates Z: 17 16.065 2.337 0.306 0.520 0.938 0.500 CA 1.377 17 residues pruned to eliminate duplicates Z: 55 25.979 2.288 0.209 0.619 0.852 0.556 CA 1.341 55 residues pruned to eliminate duplicates Z: 53 26.376 2.245 0.230 0.604 0.904 0.615 CA 1.328 53 residues pruned to eliminate duplicates Z: 15 19.530 2.468 0.372 0.595 0.857 0.500 CA 1.643 15 residues pruned to eliminate duplicates Z: 56 26.463 2.273 0.097 0.622 0.945 0.545 CA 1.349 56 residues pruned to eliminate duplicates Z: 48 22.780 2.247 0.160 0.600 0.894 0.511 CA 1.298 48 residues pruned to eliminate duplicates Z: 62 29.040 2.235 0.233 0.622 0.918 0.361 CA 1.309 62 residues pruned to eliminate duplicates Z: 29 25.599 2.348 0.345 0.706 0.857 0.464 CA 1.482 29 residues pruned to eliminate duplicates Z: 51 28.089 2.312 0.272 0.607 0.900 0.520 CA 1.355 51 residues pruned to eliminate duplicates Z: 63 26.046 2.220 0.199 0.636 0.887 0.419 CA 1.233 63 residues pruned to eliminate duplicates Z: 40 26.236 2.280 0.253 0.639 0.897 0.410 CA 1.439 40 residues pruned to eliminate duplicates Z: 64 27.649 2.254 0.219 0.651 0.905 0.571 CA 1.217 64 residues pruned to eliminate duplicates Z: 45 25.528 2.245 0.295 0.606 0.864 0.455 CA 1.387 45 residues pruned to eliminate duplicates Z: 45 24.821 2.238 0.249 0.644 0.886 0.432 CA 1.320 45 residues pruned to eliminate duplicates Z: 51 27.146 2.310 0.241 0.621 0.920 0.560 CA 1.298 51 residues pruned to eliminate duplicates Z: 24 20.287 2.219 0.424 0.742 0.870 0.391 CA 1.240 24 residues pruned to eliminate duplicates Z: 39 19.731 2.220 0.232 0.610 0.868 0.421 CA 1.214 39 residues pruned to eliminate duplicates Z: 39 23.366 2.212 0.306 0.574 0.921 0.500 CA 1.327 39 residues pruned to eliminate duplicates Z: 49 27.640 2.276 0.282 0.621 0.938 0.521 CA 1.301 49 residues pruned to eliminate duplicates Z: 47 24.093 2.255 0.210 0.630 0.891 0.652 CA 1.292 47 residues pruned to eliminate duplicates Z: 36 17.037 2.103 0.152 0.510 0.914 0.514 CA 1.287 36 residues pruned to eliminate duplicates Z: 77 33.785 2.281 0.335 0.616 0.868 0.513 CA 1.314 72 residues pruned to eliminate duplicates Z: 6 4.366 2.109 0.043 0.557 0.600 0.200 N 1.399 6 residues pruned to eliminate duplicates Z: 54 25.119 2.279 0.247 0.599 0.849 0.528 CA 1.301 54 residues pruned to eliminate duplicates Z: 47 26.087 2.212 0.405 0.633 0.891 0.543 CA 1.225 47 residues pruned to eliminate duplicates Z: 26 13.978 2.266 0.137 0.562 0.880 0.400 CA 1.162 26 residues pruned to eliminate duplicates Z: 9 9.526 2.298 0.085 0.519 1.000 0.625 CA 1.325 9 residues pruned to eliminate duplicates Z: 24 8.477 2.220 -0.056 0.362 0.826 0.348 CA 1.185 24 residues pruned to eliminate duplicates Z: 25 11.462 2.242 0.079 0.478 0.875 0.417 CA 1.130 25 residues pruned to eliminate duplicates Z: 24 13.483 2.278 0.125 0.463 0.957 0.565 CA 1.191 24 residues pruned to eliminate duplicates Z: 24 13.757 2.284 0.160 0.491 0.957 0.609 CA 1.142 24 residues pruned to eliminate duplicates Z: 29 13.105 2.267 0.069 0.523 0.929 0.464 CA 1.076 29 residues pruned to eliminate duplicates Z: 28 13.236 2.267 0.123 0.512 0.889 0.407 CA 1.112 28 residues pruned to eliminate duplicates Z: 36 14.409 2.201 0.151 0.556 0.743 0.343 CA 1.225 36 residues pruned to eliminate duplicates Z: 20 10.855 2.264 0.051 0.437 1.000 0.474 CA 1.116 20 residues pruned to eliminate duplicates Z: 58 29.898 2.275 0.261 0.600 0.912 0.421 CA 1.376 58 residues pruned to eliminate duplicates Z: 28 13.363 2.222 0.043 0.544 0.963 0.481 CA 1.104 28 residues pruned to eliminate duplicates Z: 9 4.180 2.215 0.001 0.374 0.875 0.375 CA 0.872 9 residues pruned to eliminate duplicates Z: 62 21.943 2.210 0.221 0.560 0.803 0.328 CA 1.223 62 residues pruned to eliminate duplicates Z: 25 11.708 2.249 0.118 0.477 0.875 0.583 CA 1.112 25 residues pruned to eliminate duplicates Z: 30 14.600 2.263 0.056 0.498 0.931 0.379 CA 1.222 30 residues pruned to eliminate duplicates Z: 25 14.232 2.326 0.060 0.525 0.875 0.500 CA 1.314 25 residues pruned to eliminate duplicates Z: 12 8.497 2.168 0.175 0.600 0.818 0.545 CA 1.118 12 residues pruned to eliminate duplicates Z: 31 21.023 2.212 0.319 0.645 0.900 0.500 CA 1.276 31 residues pruned to eliminate duplicates Z: 26 15.408 2.288 0.168 0.556 0.920 0.520 CA 1.186 26 residues pruned to eliminate duplicates Z: 31 26.200 2.297 0.478 0.651 0.933 0.467 CA 1.312 31 residues pruned to eliminate duplicates Z: 23 14.937 2.151 0.537 0.791 0.773 0.364 CA 0.965 23 residues pruned to eliminate duplicates Z: 51 28.159 2.172 0.351 0.652 0.920 0.540 CA 1.281 51 residues pruned to eliminate duplicates Z: 33 19.551 2.282 0.288 0.609 0.844 0.438 CA 1.257 33 residues pruned to eliminate duplicates Z: 23 13.782 2.145 0.292 0.693 0.727 0.273 CA 1.222 23 residues pruned to eliminate duplicates Z: 34 23.902 2.133 0.449 0.588 0.939 0.455 CA 1.318 28 residues pruned to eliminate duplicates Z: 23 19.577 2.106 0.583 0.829 0.909 0.409 CA 1.037 23 residues pruned to eliminate duplicates Z: 39 18.703 2.237 0.263 0.580 0.816 0.342 CA 1.219 39 residues pruned to eliminate duplicates Z: 44 19.496 2.187 0.324 0.495 0.791 0.372 CA 1.305 44 residues pruned to eliminate duplicates Z: 32 20.761 2.223 0.458 0.595 0.839 0.387 CA 1.252 32 residues pruned to eliminate duplicates Z: 23 16.332 2.135 0.473 0.604 0.864 0.227 CA 1.161 23 residues pruned to eliminate duplicates Z: 24 18.771 2.151 0.446 0.737 0.870 0.391 CA 1.169 24 residues pruned to eliminate duplicates Z: 21 19.380 2.217 0.502 0.635 0.850 0.450 CA 1.349 21 residues pruned to eliminate duplicates Z: 25 15.413 2.106 0.447 0.579 0.750 0.375 CA 1.276 25 residues pruned to eliminate duplicates Z: 63 28.288 2.241 0.334 0.668 0.823 0.403 CA 1.251 63 residues pruned to eliminate duplicates Z: 37 24.230 2.220 0.330 0.546 0.917 0.389 CA 1.426 37 residues pruned to eliminate duplicates Z: 25 16.297 2.058 0.392 0.500 0.750 0.375 CA 1.549 25 residues pruned to eliminate duplicates Z: 21 15.559 2.241 0.355 0.616 0.800 0.350 CA 1.284 21 residues pruned to eliminate duplicates Z: 42 22.252 2.235 0.225 0.568 0.878 0.463 CA 1.354 42 residues pruned to eliminate duplicates Z: 24 18.640 2.191 0.420 0.509 0.826 0.435 CA 1.499 24 residues pruned to eliminate duplicates Z: 35 16.947 2.293 0.184 0.565 0.765 0.294 CA 1.315 35 residues pruned to eliminate duplicates Z: 29 20.318 2.266 0.509 0.672 0.750 0.286 CA 1.277 29 residues pruned to eliminate duplicates 108 residues left after pruning, divided into chains as follows: A: 108 CC for partial structure against native data = 11.34 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.696, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.735, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.831, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.838, Connect. = 0.770 for dens.mod. cycle 4 = 0.300, Contrast = 0.837, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.835, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.832, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.828, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.824, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.820, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1541 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 163 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 27 16.385 2.028 0.055 0.867 0.923 0.846 CA 1.190 B: 26 21.828 2.136 0.297 0.864 0.920 0.760 CA 1.255 27 residues pruned to eliminate duplicates C: 15 10.850 2.117 0.014 0.499 0.929 0.643 N 1.456 D: 37 22.024 2.244 0.263 0.596 0.917 0.500 CA 1.289 19 residues pruned to eliminate duplicates E: 17 12.420 2.211 0.077 0.601 0.875 0.438 CA 1.354 17 residues pruned to eliminate duplicates F: 13 15.015 2.240 0.248 0.869 1.000 0.917 CA 1.133 13 residues pruned to eliminate duplicates G: 17 13.238 2.113 0.089 0.500 1.000 0.562 CB 1.438 16 residues pruned to eliminate duplicates H: 24 23.172 2.282 0.398 0.790 0.913 0.478 CA 1.286 24 residues pruned to eliminate duplicates I: 34 18.923 2.222 0.248 0.420 0.879 0.485 CA 1.469 17 residues pruned to eliminate duplicates J: 18 12.869 2.030 0.280 0.887 0.882 0.882 CA 0.981 K: 18 16.693 1.984 0.533 0.885 0.941 0.706 CA 1.022 18 residues pruned to eliminate duplicates L: 14 12.957 2.003 0.185 0.855 0.923 0.846 CA 1.210 8 residues pruned to eliminate duplicates M: 20 14.110 2.080 0.163 0.802 0.789 0.421 CA 1.301 20 residues pruned to eliminate duplicates N: 26 21.088 2.181 0.246 0.880 0.880 0.760 CA 1.278 26 residues pruned to eliminate duplicates O: 15 18.356 2.293 0.191 0.868 0.857 0.357 CA 1.532 15 residues pruned to eliminate duplicates P: 26 22.341 2.239 0.377 0.821 0.800 0.480 CA 1.372 26 residues pruned to eliminate duplicates Q: 9 7.637 2.051 -0.268 0.813 1.000 0.625 CA 1.371 8 residues pruned to eliminate duplicates R: 32 18.266 2.305 0.199 0.448 0.903 0.548 CA 1.386 32 residues pruned to eliminate duplicates S: 16 7.756 1.957 0.371 0.362 0.800 0.467 CB 1.083 16 residues pruned to eliminate duplicates T: 25 24.691 2.257 0.446 0.882 0.917 0.583 CA 1.219 25 residues pruned to eliminate duplicates U: 34 16.257 2.105 0.183 0.452 0.909 0.394 CA 1.313 34 residues pruned to eliminate duplicates V: 64 29.280 2.282 0.296 0.622 0.873 0.508 CA 1.274 61 residues pruned to eliminate duplicates W: 35 18.271 2.241 0.108 0.602 0.941 0.647 CA 1.216 35 residues pruned to eliminate duplicates X: 15 13.609 2.199 0.236 0.859 0.929 0.714 CA 1.060 15 residues pruned to eliminate duplicates Y: 22 16.738 2.119 0.346 0.826 0.857 0.619 CA 1.127 22 residues pruned to eliminate duplicates Z: 16 17.340 2.160 0.271 0.873 0.933 0.800 CA 1.272 16 residues pruned to eliminate duplicates Z: 6 5.542 2.035 -0.269 0.825 1.000 0.600 CA 1.257 6 residues pruned to eliminate duplicates Z: 20 17.238 2.142 0.210 0.651 0.895 0.526 CA 1.482 19 residues pruned to eliminate duplicates Z: 10 3.659 1.700 -0.222 0.369 0.889 0.333 CB 1.194 Z: 13 13.659 2.132 0.705 0.785 0.750 0.500 CA 1.126 13 residues pruned to eliminate duplicates Z: 22 11.952 2.132 0.106 0.437 0.905 0.476 CA 1.304 22 residues pruned to eliminate duplicates Z: 16 16.788 2.142 0.264 0.590 0.933 0.467 CA 1.574 16 residues pruned to eliminate duplicates Z: 10 12.176 2.138 0.308 0.814 0.889 0.667 CA 1.243 10 residues pruned to eliminate duplicates Z: 20 18.474 2.097 0.421 0.504 0.895 0.421 CA 1.583 19 residues pruned to eliminate duplicates Z: 6 3.033 2.160 -0.004 0.369 0.800 0.200 CB 0.908 5 residues pruned to eliminate duplicates Z: 8 3.386 2.030 0.050 0.320 0.571 0.429 CB 1.281 Z: 17 11.478 2.152 0.170 0.575 0.875 0.625 CA 1.212 17 residues pruned to eliminate duplicates Z: 10 16.394 2.243 0.492 0.873 1.000 0.667 CB 1.190 10 residues pruned to eliminate duplicates Z: 15 9.931 2.143 0.035 0.381 0.857 0.357 CB 1.585 15 residues pruned to eliminate duplicates Z: 10 7.585 1.989 0.051 0.788 0.889 0.778 CA 1.056 10 residues pruned to eliminate duplicates Z: 16 6.758 2.053 0.116 0.493 0.800 0.533 CA 0.959 16 residues pruned to eliminate duplicates Z: 16 17.670 2.196 0.248 0.873 0.933 0.733 CA 1.299 16 residues pruned to eliminate duplicates Z: 7 4.951 1.907 0.072 0.464 1.000 0.667 CA 1.026 7 residues pruned to eliminate duplicates Z: 35 20.149 2.199 0.259 0.443 0.882 0.529 CA 1.500 35 residues pruned to eliminate duplicates Z: 8 9.785 2.155 0.380 0.550 0.857 0.571 N 1.382 8 residues pruned to eliminate duplicates Z: 22 20.265 2.168 0.555 0.864 0.905 0.714 CA 1.064 22 residues pruned to eliminate duplicates Z: 11 4.051 1.827 -0.249 0.534 1.000 0.600 C 0.903 Z: 19 17.807 2.216 0.316 0.677 0.889 0.333 CA 1.375 19 residues pruned to eliminate duplicates Z: 29 20.738 2.251 0.394 0.692 0.821 0.393 CA 1.275 32 residues pruned to eliminate duplicates Z: 6 2.270 1.225 0.006 0.512 1.000 0.600 C 0.814 Z: 17 11.952 2.084 0.250 0.828 0.875 0.688 CA 0.987 17 residues pruned to eliminate duplicates Z: 6 8.916 2.115 0.473 0.854 0.800 0.200 CA 1.181 6 residues pruned to eliminate duplicates Z: 26 16.555 2.231 0.297 0.831 0.720 0.360 CA 1.194 26 residues pruned to eliminate duplicates Z: 18 24.573 2.182 0.615 0.863 0.824 0.471 CA 1.506 18 residues pruned to eliminate duplicates Z: 7 3.967 1.674 0.042 0.567 1.000 0.667 CB 0.870 7 residues pruned to eliminate duplicates Z: 6 5.241 2.049 0.076 0.482 1.000 0.600 N 1.083 Z: 16 16.943 2.135 0.226 0.851 0.867 0.667 CA 1.427 16 residues pruned to eliminate duplicates Z: 12 12.470 2.233 0.288 0.582 1.000 0.455 CB 1.209 20 residues pruned to eliminate duplicates Z: 47 21.870 2.211 0.279 0.609 0.870 0.522 CA 1.183 47 residues pruned to eliminate duplicates Z: 6 3.431 1.941 0.391 0.514 0.600 0.600 N 0.934 Z: 45 23.005 2.267 0.085 0.617 1.000 0.568 CA 1.262 45 residues pruned to eliminate duplicates Z: 15 8.809 2.116 0.130 0.439 1.000 0.643 CA 1.049 15 residues pruned to eliminate duplicates Z: 10 2.375 1.519 0.151 0.227 0.778 0.444 CB 0.801 Z: 32 16.614 2.109 0.322 0.424 0.871 0.484 CA 1.331 32 residues pruned to eliminate duplicates Z: 25 25.500 2.139 0.779 0.774 0.833 0.375 CA 1.288 25 residues pruned to eliminate duplicates Z: 20 11.197 2.053 0.229 0.453 0.842 0.421 CB 1.268 20 residues pruned to eliminate duplicates Z: 14 8.037 1.946 0.136 0.505 0.846 0.462 CB 1.186 14 residues pruned to eliminate duplicates Z: 63 27.625 2.254 0.233 0.679 0.903 0.484 CA 1.186 63 residues pruned to eliminate duplicates Z: 6 3.205 1.919 -0.093 0.546 1.000 0.600 CB 0.787 6 residues pruned to eliminate duplicates Z: 10 5.188 2.106 -0.190 0.346 0.889 0.444 CA 1.348 10 residues pruned to eliminate duplicates Z: 15 14.391 2.214 0.305 0.476 0.857 0.429 N 1.590 15 residues pruned to eliminate duplicates Z: 18 12.530 2.052 0.200 0.495 0.882 0.588 CA 1.406 18 residues pruned to eliminate duplicates Z: 33 21.387 2.225 0.369 0.487 0.906 0.500 CA 1.388 33 residues pruned to eliminate duplicates Z: 50 28.403 2.245 0.271 0.653 0.918 0.551 CA 1.342 47 residues pruned to eliminate duplicates Z: 12 12.227 2.244 0.185 0.636 0.909 0.727 CA 1.343 12 residues pruned to eliminate duplicates Z: 23 19.826 2.123 0.418 0.847 0.909 0.318 CA 1.147 23 residues pruned to eliminate duplicates Z: 28 18.711 2.299 0.374 0.467 0.852 0.519 CA 1.384 28 residues pruned to eliminate duplicates Z: 6 5.042 1.889 0.076 0.807 1.000 0.200 CA 0.848 6 residues pruned to eliminate duplicates Z: 12 7.075 2.032 -0.064 0.741 0.818 0.636 CA 1.105 12 residues pruned to eliminate duplicates Z: 35 18.301 2.205 0.255 0.675 0.735 0.382 CA 1.313 35 residues pruned to eliminate duplicates Z: 20 8.373 2.126 -0.053 0.409 0.895 0.421 CA 1.174 20 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 37 20.881 2.164 0.337 0.441 0.861 0.528 CA 1.483 35 residues pruned to eliminate duplicates Z: 19 14.739 2.272 0.339 0.479 0.889 0.556 CA 1.313 21 residues pruned to eliminate duplicates Z: 27 15.209 2.193 0.321 0.414 0.846 0.462 CA 1.332 27 residues pruned to eliminate duplicates Z: 33 18.000 2.275 0.147 0.434 0.938 0.438 CA 1.393 33 residues pruned to eliminate duplicates Z: 18 14.059 2.253 0.271 0.472 0.882 0.529 CA 1.388 18 residues pruned to eliminate duplicates Z: 25 21.080 2.371 0.392 0.407 0.917 0.417 CA 1.568 26 residues pruned to eliminate duplicates Z: 19 16.130 2.196 0.329 0.503 0.944 0.500 CA 1.374 19 residues pruned to eliminate duplicates Z: 34 19.398 2.186 0.217 0.448 0.909 0.455 CA 1.474 33 residues pruned to eliminate duplicates Z: 33 20.873 2.256 0.247 0.525 0.938 0.531 CA 1.364 34 residues pruned to eliminate duplicates Z: 18 13.772 2.334 0.337 0.497 0.824 0.529 CA 1.303 18 residues pruned to eliminate duplicates Z: 19 14.893 2.282 0.235 0.484 0.889 0.500 CA 1.425 19 residues pruned to eliminate duplicates Z: 19 12.025 2.180 0.272 0.505 0.889 0.667 CA 1.145 19 residues pruned to eliminate duplicates Z: 32 16.891 2.283 0.130 0.499 0.839 0.516 CA 1.404 32 residues pruned to eliminate duplicates Z: 33 19.945 2.262 0.221 0.481 0.844 0.500 CA 1.542 33 residues pruned to eliminate duplicates Z: 37 16.664 2.128 0.166 0.460 0.833 0.611 CB 1.399 37 residues pruned to eliminate duplicates Z: 28 21.744 2.311 0.405 0.450 0.889 0.556 CA 1.527 28 residues pruned to eliminate duplicates Z: 32 19.950 2.324 0.240 0.464 0.871 0.581 CA 1.481 32 residues pruned to eliminate duplicates Z: 26 14.515 2.316 0.388 0.387 0.760 0.400 CA 1.340 26 residues pruned to eliminate duplicates Z: 33 19.964 2.245 0.282 0.515 0.875 0.469 CA 1.381 33 residues pruned to eliminate duplicates Z: 20 12.547 1.936 0.349 0.446 0.842 0.263 CB 1.383 20 residues pruned to eliminate duplicates Z: 15 16.800 2.278 0.295 0.507 0.929 0.357 CB 1.629 15 residues pruned to eliminate duplicates Z: 16 18.571 2.218 0.381 0.435 1.000 0.467 N 1.673 16 residues pruned to eliminate duplicates Z: 18 13.953 2.153 0.221 0.427 0.941 0.471 CB 1.475 18 residues pruned to eliminate duplicates Z: 24 16.893 2.211 0.308 0.383 0.870 0.261 CA 1.587 24 residues pruned to eliminate duplicates Z: 17 15.795 2.221 0.277 0.473 0.938 0.438 CA 1.527 17 residues pruned to eliminate duplicates Z: 33 19.370 2.289 0.303 0.447 0.844 0.531 CA 1.437 33 residues pruned to eliminate duplicates Z: 34 19.701 2.186 0.282 0.446 0.848 0.485 CA 1.524 34 residues pruned to eliminate duplicates Z: 18 13.894 2.103 0.218 0.471 0.941 0.353 N 1.439 18 residues pruned to eliminate duplicates Z: 17 15.026 2.202 0.378 0.446 0.875 0.438 CB 1.495 17 residues pruned to eliminate duplicates Z: 20 14.531 2.211 0.358 0.387 0.789 0.368 CB 1.585 20 residues pruned to eliminate duplicates Z: 67 31.750 2.257 0.343 0.559 0.909 0.515 CA 1.339 68 residues pruned to eliminate duplicates Z: 27 20.300 2.145 0.253 0.772 0.962 0.500 CA 1.211 27 residues pruned to eliminate duplicates Z: 12 6.094 2.027 -0.044 0.394 0.727 0.455 CB 1.459 12 residues pruned to eliminate duplicates Z: 18 14.529 2.195 0.284 0.505 0.824 0.353 CA 1.510 18 residues pruned to eliminate duplicates Z: 13 8.937 2.324 0.053 0.491 0.750 0.333 CA 1.419 13 residues pruned to eliminate duplicates Z: 16 13.315 2.277 0.180 0.573 0.800 0.267 CA 1.491 16 residues pruned to eliminate duplicates Z: 77 33.499 2.260 0.328 0.610 0.882 0.553 CA 1.309 77 residues pruned to eliminate duplicates Z: 29 26.585 2.278 0.448 0.707 0.893 0.464 CA 1.414 29 residues pruned to eliminate duplicates Z: 57 32.941 2.221 0.273 0.600 0.982 0.500 CA 1.441 57 residues pruned to eliminate duplicates Z: 59 25.450 2.253 0.110 0.608 0.897 0.500 CA 1.345 59 residues pruned to eliminate duplicates Z: 50 26.492 2.307 0.284 0.583 0.918 0.510 CA 1.285 50 residues pruned to eliminate duplicates Z: 21 24.090 2.401 0.410 0.743 0.850 0.350 CA 1.506 21 residues pruned to eliminate duplicates Z: 78 35.038 2.256 0.314 0.612 0.883 0.481 CA 1.371 77 residues pruned to eliminate duplicates Z: 27 24.712 2.142 0.367 0.849 0.923 0.308 CA 1.330 27 residues pruned to eliminate duplicates Z: 37 23.694 2.218 0.303 0.702 0.833 0.444 CA 1.365 37 residues pruned to eliminate duplicates Z: 36 22.166 2.304 0.219 0.658 0.771 0.286 CA 1.494 36 residues pruned to eliminate duplicates Z: 50 25.259 2.259 0.196 0.661 0.939 0.490 CA 1.225 50 residues pruned to eliminate duplicates Z: 40 27.946 2.322 0.298 0.710 0.897 0.462 CA 1.366 40 residues pruned to eliminate duplicates Z: 49 25.428 2.297 0.183 0.587 0.875 0.500 CA 1.420 49 residues pruned to eliminate duplicates Z: 54 28.763 2.303 0.231 0.604 0.925 0.434 CA 1.366 54 residues pruned to eliminate duplicates Z: 42 22.491 2.319 0.255 0.618 0.829 0.366 CA 1.302 42 residues pruned to eliminate duplicates Z: 30 26.503 2.299 0.353 0.739 0.897 0.448 CA 1.425 30 residues pruned to eliminate duplicates Z: 38 28.509 2.322 0.304 0.702 0.919 0.378 CA 1.402 38 residues pruned to eliminate duplicates Z: 52 25.101 2.254 0.200 0.552 0.882 0.510 CA 1.400 52 residues pruned to eliminate duplicates Z: 30 17.087 2.267 0.055 0.527 0.897 0.517 CA 1.442 30 residues pruned to eliminate duplicates Z: 38 20.191 2.276 0.262 0.585 0.811 0.405 CA 1.313 38 residues pruned to eliminate duplicates Z: 43 21.890 2.286 0.210 0.614 0.881 0.405 CA 1.245 43 residues pruned to eliminate duplicates Z: 10 10.596 2.286 -0.045 0.552 1.000 0.667 CA 1.538 10 residues pruned to eliminate duplicates Z: 26 14.590 2.291 0.070 0.515 0.880 0.560 CA 1.332 26 residues pruned to eliminate duplicates Z: 18 11.176 2.205 0.161 0.487 0.882 0.529 CA 1.216 18 residues pruned to eliminate duplicates Z: 54 28.995 2.315 0.214 0.655 0.925 0.585 CA 1.327 54 residues pruned to eliminate duplicates Z: 25 14.773 2.285 0.032 0.483 0.958 0.542 CA 1.357 25 residues pruned to eliminate duplicates Z: 37 19.708 2.270 0.166 0.570 0.972 0.500 CA 1.193 37 residues pruned to eliminate duplicates Z: 42 22.227 2.241 0.291 0.513 0.878 0.415 CA 1.349 42 residues pruned to eliminate duplicates Z: 26 12.012 2.250 0.128 0.460 0.760 0.320 CA 1.298 26 residues pruned to eliminate duplicates Z: 31 15.633 2.244 0.125 0.529 0.867 0.633 CA 1.268 31 residues pruned to eliminate duplicates Z: 66 28.190 2.275 0.156 0.680 0.892 0.523 CA 1.262 66 residues pruned to eliminate duplicates Z: 51 27.688 2.295 0.313 0.589 0.860 0.420 CA 1.387 51 residues pruned to eliminate duplicates Z: 27 11.553 2.225 0.231 0.482 0.846 0.423 CA 0.995 27 residues pruned to eliminate duplicates Z: 31 13.543 2.225 -0.038 0.551 0.900 0.533 CA 1.221 31 residues pruned to eliminate duplicates Z: 49 18.321 2.287 0.096 0.589 0.750 0.333 CA 1.292 49 residues pruned to eliminate duplicates Z: 52 21.859 2.279 0.117 0.571 0.882 0.510 CA 1.272 52 residues pruned to eliminate duplicates Z: 47 22.422 2.179 0.326 0.585 0.826 0.370 CA 1.277 47 residues pruned to eliminate duplicates Z: 19 9.800 2.265 -0.147 0.401 0.944 0.611 CA 1.405 19 residues pruned to eliminate duplicates Z: 67 29.476 2.246 0.307 0.627 0.848 0.424 CA 1.293 67 residues pruned to eliminate duplicates Z: 55 27.794 2.205 0.300 0.669 0.926 0.463 CA 1.218 55 residues pruned to eliminate duplicates Z: 50 22.697 2.257 0.144 0.600 0.918 0.510 CA 1.243 50 residues pruned to eliminate duplicates Z: 28 24.779 2.276 0.259 0.676 0.963 0.519 CA 1.470 28 residues pruned to eliminate duplicates Z: 54 24.837 2.287 0.189 0.625 0.868 0.509 CA 1.286 54 residues pruned to eliminate duplicates Z: 13 10.613 2.048 0.414 0.608 0.833 0.667 CA 1.146 13 residues pruned to eliminate duplicates Z: 62 27.873 2.208 0.329 0.565 0.869 0.344 CA 1.314 62 residues pruned to eliminate duplicates Z: 24 18.356 2.201 0.322 0.582 0.913 0.565 CA 1.331 24 residues pruned to eliminate duplicates Z: 23 13.496 2.123 0.226 0.670 0.818 0.500 CA 1.154 23 residues pruned to eliminate duplicates Z: 48 24.144 2.229 0.232 0.575 0.936 0.596 CA 1.274 48 residues pruned to eliminate duplicates Z: 76 32.011 2.282 0.289 0.627 0.880 0.520 CA 1.266 76 residues pruned to eliminate duplicates Z: 32 20.151 2.178 0.350 0.607 0.839 0.484 CA 1.325 32 residues pruned to eliminate duplicates Z: 47 21.754 2.171 0.185 0.520 0.891 0.457 CA 1.372 47 residues pruned to eliminate duplicates Z: 66 33.233 2.287 0.340 0.646 0.908 0.508 CA 1.293 65 residues pruned to eliminate duplicates Z: 16 19.171 2.119 0.684 0.890 0.867 0.400 CA 1.152 16 residues pruned to eliminate duplicates Z: 34 22.797 2.283 0.381 0.595 0.879 0.455 CA 1.308 34 residues pruned to eliminate duplicates Z: 17 25.414 2.124 0.773 0.898 1.000 0.500 CA 1.206 17 residues pruned to eliminate duplicates Z: 21 23.447 2.290 0.573 0.631 0.950 0.450 CA 1.355 21 residues pruned to eliminate duplicates Z: 22 19.932 2.199 0.530 0.829 0.762 0.333 CA 1.277 22 residues pruned to eliminate duplicates Z: 24 21.202 2.212 0.385 0.596 0.957 0.348 CA 1.377 22 residues pruned to eliminate duplicates Z: 15 19.579 2.094 0.941 0.856 0.857 0.357 CA 1.107 15 residues pruned to eliminate duplicates Z: 23 19.120 2.180 0.366 0.657 0.909 0.318 CA 1.302 23 residues pruned to eliminate duplicates Z: 33 21.463 2.189 0.412 0.592 0.844 0.312 CA 1.332 33 residues pruned to eliminate duplicates Z: 42 20.533 2.241 0.240 0.554 0.854 0.390 CA 1.283 42 residues pruned to eliminate duplicates Z: 30 24.530 2.278 0.430 0.664 0.862 0.379 CA 1.393 30 residues pruned to eliminate duplicates Z: 35 21.886 2.149 0.296 0.588 0.824 0.382 CA 1.504 32 residues pruned to eliminate duplicates 108 residues left after pruning, divided into chains as follows: A: 108 CC for partial structure against native data = 12.05 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.694, Connect. = 0.730 for dens.mod. cycle 1 = 0.300, Contrast = 0.736, Connect. = 0.735 for dens.mod. cycle 2 = 0.300, Contrast = 0.834, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.839, Connect. = 0.770 for dens.mod. cycle 4 = 0.300, Contrast = 0.837, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.834, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.831, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.827, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.823, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.819, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1537 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 174 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 15.123 2.104 0.247 0.876 0.882 0.824 CA 1.151 B: 25 19.933 2.116 0.215 0.901 1.000 0.833 CA 1.130 18 residues pruned to eliminate duplicates C: 11 22.081 2.189 0.612 0.907 1.000 1.000 CB 1.407 11 residues pruned to eliminate duplicates D: 15 14.909 2.145 0.131 0.556 1.000 0.500 N 1.556 E: 74 30.049 2.243 0.371 0.549 0.836 0.411 CA 1.305 25 residues pruned to eliminate duplicates F: 17 13.542 2.202 0.103 0.879 0.938 0.688 CA 1.078 17 residues pruned to eliminate duplicates G: 17 10.959 2.094 0.008 0.856 0.938 0.750 CA 1.021 17 residues pruned to eliminate duplicates H: 17 13.581 2.197 0.116 0.838 0.938 0.750 CA 1.105 17 residues pruned to eliminate duplicates I: 26 23.419 2.199 0.382 0.897 0.920 0.560 CA 1.199 30 residues pruned to eliminate duplicates J: 23 16.997 2.045 0.206 0.856 0.955 0.636 CA 1.135 23 residues pruned to eliminate duplicates K: 8 4.088 1.992 -0.166 0.468 0.714 0.429 CB 1.346 8 residues pruned to eliminate duplicates L: 16 5.337 2.090 0.066 0.344 0.867 0.600 CA 0.846 16 residues pruned to eliminate duplicates M: 53 24.947 2.281 0.210 0.592 0.788 0.365 CA 1.456 46 residues pruned to eliminate duplicates N: 26 26.572 2.226 0.541 0.849 0.840 0.480 CA 1.368 31 residues pruned to eliminate duplicates O: 75 36.490 2.273 0.337 0.658 0.878 0.392 CA 1.373 72 residues pruned to eliminate duplicates P: 16 17.060 2.037 0.195 0.879 1.000 0.667 CA 1.313 16 residues pruned to eliminate duplicates Q: 17 13.259 2.040 0.101 0.866 1.000 0.812 CA 1.080 17 residues pruned to eliminate duplicates R: 27 19.742 2.231 0.474 0.455 0.808 0.500 CA 1.527 9 residues pruned to eliminate duplicates S: 8 3.786 1.567 0.003 0.570 1.000 0.714 CB 0.851 T: 8 7.613 2.051 0.219 0.479 0.857 0.714 CA 1.371 6 residues pruned to eliminate duplicates U: 42 17.523 2.227 0.027 0.621 0.878 0.585 CA 1.216 42 residues pruned to eliminate duplicates V: 41 21.535 2.293 0.155 0.692 0.900 0.450 CA 1.198 41 residues pruned to eliminate duplicates W: 11 12.726 2.090 0.393 0.821 0.800 0.800 CA 1.308 11 residues pruned to eliminate duplicates X: 34 19.422 2.199 0.304 0.434 0.909 0.545 CA 1.390 33 residues pruned to eliminate duplicates Y: 26 23.628 2.203 0.493 0.871 0.880 0.680 CA 1.190 26 residues pruned to eliminate duplicates Z: 25 17.462 2.223 0.311 0.462 0.875 0.375 CA 1.453 25 residues pruned to eliminate duplicates Z: 24 14.842 2.048 0.371 0.830 0.870 0.565 CA 0.953 24 residues pruned to eliminate duplicates Z: 34 21.140 2.244 0.227 0.463 0.939 0.485 CA 1.477 33 residues pruned to eliminate duplicates Z: 25 28.962 2.198 0.486 0.877 1.000 0.708 CA 1.314 30 residues pruned to eliminate duplicates Z: 7 4.831 2.111 -0.051 0.811 0.833 0.500 CA 0.901 7 residues pruned to eliminate duplicates Z: 18 17.357 2.200 0.490 0.821 0.824 0.294 CA 1.182 18 residues pruned to eliminate duplicates Z: 26 26.102 2.207 0.427 0.859 0.920 0.480 CA 1.325 26 residues pruned to eliminate duplicates Z: 33 17.865 2.255 0.204 0.439 0.844 0.500 CA 1.468 33 residues pruned to eliminate duplicates Z: 13 12.352 2.174 0.118 0.842 0.833 0.667 CA 1.312 13 residues pruned to eliminate duplicates Z: 17 14.160 2.138 0.292 0.813 0.875 0.438 CA 1.115 17 residues pruned to eliminate duplicates Z: 29 15.638 2.292 0.170 0.505 0.893 0.464 CA 1.228 29 residues pruned to eliminate duplicates Z: 23 16.230 2.235 0.136 0.569 0.955 0.591 CA 1.335 23 residues pruned to eliminate duplicates Z: 51 26.522 2.285 0.242 0.609 0.900 0.560 CA 1.324 51 residues pruned to eliminate duplicates Z: 7 4.129 1.843 0.121 0.882 0.833 0.667 CA 0.708 7 residues pruned to eliminate duplicates Z: 25 14.332 2.215 0.229 0.418 0.875 0.500 CA 1.338 25 residues pruned to eliminate duplicates Z: 21 10.346 2.256 0.153 0.385 0.900 0.450 CA 1.117 21 residues pruned to eliminate duplicates Z: 16 10.415 2.136 0.280 0.419 0.867 0.467 CB 1.234 16 residues pruned to eliminate duplicates Z: 16 21.860 2.199 0.532 0.774 1.000 0.533 CA 1.314 16 residues pruned to eliminate duplicates Z: 52 29.227 2.328 0.247 0.659 0.941 0.451 CA 1.293 52 residues pruned to eliminate duplicates Z: 48 17.745 2.124 0.229 0.383 0.830 0.489 CA 1.353 46 residues pruned to eliminate duplicates Z: 16 16.131 2.103 0.122 0.840 0.933 0.733 CA 1.411 16 residues pruned to eliminate duplicates Z: 22 23.316 2.239 0.356 0.745 0.905 0.619 CA 1.487 22 residues pruned to eliminate duplicates Z: 16 12.254 2.076 0.148 0.498 0.933 0.333 CA 1.425 16 residues pruned to eliminate duplicates Z: 14 19.632 2.287 0.567 0.918 0.769 0.308 CA 1.393 14 residues pruned to eliminate duplicates Z: 7 3.058 1.669 -0.027 0.495 0.833 0.500 CB 0.927 7 residues pruned to eliminate duplicates Z: 21 13.176 2.230 0.226 0.484 0.800 0.500 CA 1.370 21 residues pruned to eliminate duplicates Z: 16 10.520 2.181 0.123 0.867 0.667 0.333 CA 1.217 16 residues pruned to eliminate duplicates Z: 18 7.715 2.034 0.198 0.342 0.824 0.412 CA 1.108 18 residues pruned to eliminate duplicates Z: 56 26.115 2.200 0.333 0.566 0.836 0.418 CA 1.348 56 residues pruned to eliminate duplicates Z: 20 10.464 2.168 0.114 0.614 0.947 0.421 CA 0.942 20 residues pruned to eliminate duplicates Z: 16 18.797 2.178 0.620 0.887 0.933 0.800 CA 1.063 16 residues pruned to eliminate duplicates Z: 6 5.474 1.511 0.552 0.519 1.000 0.600 N 1.025 6 residues pruned to eliminate duplicates Z: 15 20.763 2.067 0.747 0.869 0.857 0.714 CA 1.310 15 residues pruned to eliminate duplicates Z: 24 15.647 1.936 0.170 0.862 0.957 0.826 CA 1.106 24 residues pruned to eliminate duplicates Z: 21 19.557 2.007 0.668 0.866 0.750 0.350 CA 1.275 21 residues pruned to eliminate duplicates Z: 15 19.061 2.130 0.624 0.837 1.000 0.500 CA 1.101 15 residues pruned to eliminate duplicates Z: 15 22.290 2.227 0.347 0.880 0.929 0.643 CA 1.549 15 residues pruned to eliminate duplicates Z: 21 23.726 2.231 0.618 0.864 0.900 0.550 CA 1.198 21 residues pruned to eliminate duplicates Z: 40 24.434 2.264 0.169 0.551 0.949 0.462 CA 1.481 37 residues pruned to eliminate duplicates Z: 9 7.460 1.953 0.221 0.843 0.750 0.500 CA 1.098 9 residues pruned to eliminate duplicates 8 1.707 1.682 0.068 0.213 0.714 0.286 CB 0.705 ? Z: 23 14.742 2.042 0.605 0.817 0.591 0.227 CA 1.232 23 residues pruned to eliminate duplicates Z: 33 21.438 2.283 0.237 0.483 0.906 0.469 CA 1.506 33 residues pruned to eliminate duplicates Z: 7 3.731 1.890 -0.044 0.804 0.667 0.667 CA 0.969 7 residues pruned to eliminate duplicates Z: 23 15.485 1.982 0.442 0.864 0.909 0.727 CA 0.931 23 residues pruned to eliminate duplicates Z: 17 24.867 2.245 0.792 0.927 1.000 0.438 CA 1.083 17 residues pruned to eliminate duplicates Z: 25 23.003 2.246 0.376 0.885 0.833 0.500 CA 1.316 25 residues pruned to eliminate duplicates Z: 56 25.594 2.240 0.148 0.612 0.945 0.545 CA 1.277 58 residues pruned to eliminate duplicates Z: 19 12.970 1.981 0.213 0.463 1.000 0.389 CB 1.321 19 residues pruned to eliminate duplicates Z: 17 16.204 2.298 0.290 0.550 0.938 0.625 CA 1.389 17 residues pruned to eliminate duplicates Z: 12 9.335 2.074 -0.153 0.880 1.000 1.000 CB 1.161 12 residues pruned to eliminate duplicates Z: 7 7.817 1.751 0.209 0.568 1.000 0.667 N 1.411 7 residues pruned to eliminate duplicates Z: 17 16.351 2.054 0.676 0.821 0.875 0.688 CA 1.027 17 residues pruned to eliminate duplicates Z: 6 8.220 2.262 0.305 0.642 0.800 0.400 CA 1.363 6 residues pruned to eliminate duplicates Z: 25 24.952 2.265 0.388 0.851 0.958 0.583 CA 1.251 25 residues pruned to eliminate duplicates Z: 16 12.001 2.146 0.160 0.847 0.867 0.600 CA 1.066 16 residues pruned to eliminate duplicates Z: 6 4.595 1.516 0.768 0.312 0.800 0.400 CB 1.180 Z: 28 14.163 2.145 0.222 0.437 0.778 0.370 CA 1.426 28 residues pruned to eliminate duplicates Z: 17 19.003 2.174 0.453 0.888 1.000 0.688 CA 1.083 17 residues pruned to eliminate duplicates Z: 6 3.459 1.476 -0.066 0.647 1.000 0.600 CB 0.978 Z: 7 8.250 2.168 0.264 0.544 0.833 0.667 CA 1.413 7 residues pruned to eliminate duplicates Z: 6 3.139 1.828 -0.369 0.845 1.000 1.000 CB 0.905 Using tripeptides from previous cycle as seeds Z: 39 19.352 2.099 0.392 0.365 0.789 0.395 CA 1.573 38 residues pruned to eliminate duplicates Z: 6 4.312 2.151 0.056 0.333 1.000 0.600 CB 1.019 6 residues pruned to eliminate duplicates Z: 33 23.087 2.328 0.382 0.450 0.875 0.531 CA 1.527 34 residues pruned to eliminate duplicates Z: 7 3.317 1.960 0.173 0.257 0.833 0.167 CA 0.933 7 residues pruned to eliminate duplicates Z: 32 19.169 2.277 0.288 0.440 0.871 0.484 CA 1.433 32 residues pruned to eliminate duplicates Z: 33 20.904 2.289 0.308 0.458 0.875 0.469 CA 1.473 33 residues pruned to eliminate duplicates Z: 33 20.777 2.309 0.265 0.467 0.875 0.438 CA 1.487 33 residues pruned to eliminate duplicates Z: 25 18.043 2.276 0.276 0.372 0.917 0.417 CA 1.587 25 residues pruned to eliminate duplicates Z: 27 13.285 2.176 0.159 0.442 0.808 0.500 CA 1.358 27 residues pruned to eliminate duplicates Z: 18 12.489 2.289 0.152 0.530 0.941 0.588 CA 1.185 18 residues pruned to eliminate duplicates Z: 24 16.735 2.314 0.274 0.479 0.870 0.609 CA 1.391 24 residues pruned to eliminate duplicates Z: 33 21.309 2.305 0.211 0.468 0.938 0.406 CA 1.488 33 residues pruned to eliminate duplicates Z: 6 8.380 1.976 0.314 0.453 1.000 0.800 CA 1.514 6 residues pruned to eliminate duplicates Z: 15 14.546 2.275 0.345 0.431 0.857 0.286 CA 1.592 15 residues pruned to eliminate duplicates Z: 34 19.968 2.285 0.267 0.442 0.879 0.485 CA 1.451 34 residues pruned to eliminate duplicates Z: 16 17.875 2.198 0.367 0.483 0.933 0.400 CA 1.674 16 residues pruned to eliminate duplicates Z: 15 19.978 2.305 0.281 0.537 1.000 0.429 CB 1.744 15 residues pruned to eliminate duplicates Z: 17 13.819 2.102 0.187 0.474 1.000 0.188 CA 1.421 17 residues pruned to eliminate duplicates Z: 22 11.907 2.083 0.257 0.398 0.857 0.190 CA 1.289 22 residues pruned to eliminate duplicates Z: 14 14.350 2.223 0.343 0.529 0.923 0.308 CA 1.404 14 residues pruned to eliminate duplicates Z: 14 12.613 2.290 0.195 0.485 0.846 0.385 CA 1.534 14 residues pruned to eliminate duplicates Z: 18 14.919 2.124 0.343 0.424 0.941 0.412 CB 1.459 18 residues pruned to eliminate duplicates Z: 32 21.580 2.299 0.289 0.439 0.968 0.387 CA 1.440 32 residues pruned to eliminate duplicates Z: 27 14.223 2.172 0.243 0.425 0.846 0.462 CA 1.320 27 residues pruned to eliminate duplicates Z: 51 31.255 2.316 0.301 0.568 0.900 0.520 CA 1.526 51 residues pruned to eliminate duplicates Z: 65 26.586 2.276 0.205 0.550 0.844 0.516 CA 1.368 65 residues pruned to eliminate duplicates Z: 67 27.300 2.254 0.170 0.665 0.894 0.636 CA 1.224 67 residues pruned to eliminate duplicates Z: 61 29.913 2.245 0.325 0.586 0.867 0.517 CA 1.380 61 residues pruned to eliminate duplicates Z: 66 22.341 2.254 0.187 0.542 0.815 0.446 CA 1.219 66 residues pruned to eliminate duplicates Z: 74 31.127 2.319 0.187 0.634 0.918 0.548 CA 1.272 74 residues pruned to eliminate duplicates Z: 53 31.850 2.281 0.336 0.638 0.923 0.538 CA 1.380 53 residues pruned to eliminate duplicates Z: 13 11.280 2.438 0.322 0.617 0.667 0.417 CA 1.357 13 residues pruned to eliminate duplicates Z: 54 26.535 2.304 0.168 0.612 0.868 0.528 CA 1.403 54 residues pruned to eliminate duplicates Z: 32 15.670 2.247 0.199 0.407 0.774 0.387 CA 1.487 32 residues pruned to eliminate duplicates Z: 62 28.841 2.307 0.165 0.672 0.902 0.492 CA 1.301 62 residues pruned to eliminate duplicates Z: 47 26.565 2.314 0.161 0.622 0.913 0.391 CA 1.424 47 residues pruned to eliminate duplicates Z: 74 32.884 2.286 0.226 0.646 0.932 0.493 CA 1.288 74 residues pruned to eliminate duplicates Z: 76 30.902 2.289 0.214 0.622 0.893 0.507 CA 1.281 76 residues pruned to eliminate duplicates Z: 77 32.635 2.287 0.219 0.632 0.895 0.592 CA 1.326 78 residues pruned to eliminate duplicates Z: 24 22.187 2.320 0.204 0.844 0.913 0.478 CA 1.350 24 residues pruned to eliminate duplicates Z: 29 25.675 2.318 0.417 0.752 0.857 0.464 CA 1.377 29 residues pruned to eliminate duplicates Z: 77 36.623 2.299 0.265 0.625 0.947 0.487 CA 1.355 77 residues pruned to eliminate duplicates Z: 54 24.200 2.153 0.257 0.581 0.830 0.377 CA 1.369 54 residues pruned to eliminate duplicates Z: 64 29.432 2.310 0.264 0.629 0.857 0.492 CA 1.312 64 residues pruned to eliminate duplicates Z: 39 16.333 2.126 0.250 0.523 0.868 0.342 CA 1.122 39 residues pruned to eliminate duplicates Z: 34 28.764 2.328 0.378 0.724 0.909 0.576 CA 1.403 34 residues pruned to eliminate duplicates Z: 46 28.100 2.294 0.338 0.639 0.889 0.467 CA 1.348 46 residues pruned to eliminate duplicates Z: 65 29.554 2.270 0.223 0.640 0.891 0.453 CA 1.310 65 residues pruned to eliminate duplicates Z: 74 36.867 2.336 0.291 0.655 0.932 0.452 CA 1.331 74 residues pruned to eliminate duplicates Z: 49 27.391 2.295 0.246 0.632 0.896 0.500 CA 1.365 49 residues pruned to eliminate duplicates Z: 30 15.857 2.280 0.078 0.513 0.931 0.483 CA 1.270 30 residues pruned to eliminate duplicates Z: 58 26.822 2.248 0.336 0.594 0.877 0.474 CA 1.232 58 residues pruned to eliminate duplicates Z: 54 25.551 2.293 0.185 0.627 0.830 0.453 CA 1.381 54 residues pruned to eliminate duplicates Z: 57 28.285 2.265 0.307 0.637 0.839 0.482 CA 1.338 57 residues pruned to eliminate duplicates Z: 50 22.988 2.280 0.223 0.606 0.816 0.449 CA 1.305 50 residues pruned to eliminate duplicates Z: 43 23.295 2.263 0.219 0.671 0.833 0.548 CA 1.335 43 residues pruned to eliminate duplicates Z: 40 26.095 2.209 0.313 0.676 0.897 0.410 CA 1.365 40 residues pruned to eliminate duplicates Z: 52 24.759 2.273 0.246 0.594 0.824 0.333 CA 1.359 52 residues pruned to eliminate duplicates Z: 34 17.964 2.293 0.078 0.541 0.939 0.424 CA 1.294 34 residues pruned to eliminate duplicates Z: 77 32.374 2.293 0.267 0.624 0.868 0.395 CA 1.310 77 residues pruned to eliminate duplicates Z: 56 26.926 2.276 0.188 0.596 0.945 0.436 CA 1.295 56 residues pruned to eliminate duplicates Z: 61 32.541 2.301 0.317 0.643 0.933 0.533 CA 1.300 61 residues pruned to eliminate duplicates Z: 24 13.825 2.309 0.009 0.497 0.870 0.435 CA 1.427 24 residues pruned to eliminate duplicates Z: 18 13.149 2.336 0.159 0.418 0.941 0.412 CA 1.364 18 residues pruned to eliminate duplicates Z: 50 19.049 2.183 0.179 0.564 0.714 0.367 CA 1.391 50 residues pruned to eliminate duplicates Z: 31 17.594 2.272 0.226 0.528 0.767 0.433 CA 1.463 31 residues pruned to eliminate duplicates Z: 83 27.721 2.310 0.232 0.502 0.829 0.354 CA 1.295 83 residues pruned to eliminate duplicates Z: 29 14.738 2.255 0.073 0.581 0.893 0.536 CA 1.192 29 residues pruned to eliminate duplicates Z: 20 9.358 2.227 0.036 0.449 0.895 0.368 CA 1.095 20 residues pruned to eliminate duplicates Z: 51 23.018 2.274 0.145 0.585 0.900 0.480 CA 1.280 51 residues pruned to eliminate duplicates Z: 23 11.544 2.323 0.117 0.414 0.818 0.409 CA 1.268 23 residues pruned to eliminate duplicates Z: 80 31.181 2.247 0.319 0.604 0.873 0.456 CA 1.228 80 residues pruned to eliminate duplicates Z: 54 23.289 2.282 0.114 0.612 0.962 0.642 CA 1.176 54 residues pruned to eliminate duplicates Z: 77 30.870 2.282 0.222 0.622 0.882 0.474 CA 1.283 77 residues pruned to eliminate duplicates Z: 45 23.960 2.236 0.291 0.530 0.841 0.477 CA 1.445 45 residues pruned to eliminate duplicates Z: 27 22.289 2.294 0.314 0.715 0.846 0.577 CA 1.410 27 residues pruned to eliminate duplicates Z: 110 39.757 2.282 0.289 0.560 0.881 0.505 CA 1.387 110 residues pruned to eliminate duplicates Z: 54 25.559 2.304 0.190 0.598 0.943 0.547 CA 1.235 54 residues pruned to eliminate duplicates Z: 28 18.164 2.257 0.291 0.635 0.963 0.556 CA 1.098 28 residues pruned to eliminate duplicates Z: 22 15.604 2.126 0.236 0.657 0.810 0.571 CA 1.383 22 residues pruned to eliminate duplicates Z: 78 32.556 2.255 0.282 0.623 0.870 0.390 CA 1.313 78 residues pruned to eliminate duplicates Z: 32 20.325 2.262 0.221 0.619 0.839 0.419 CA 1.408 32 residues pruned to eliminate duplicates Z: 41 21.610 2.313 0.246 0.555 0.875 0.425 CA 1.284 41 residues pruned to eliminate duplicates Z: 22 14.959 2.095 0.300 0.703 0.810 0.524 CA 1.231 22 residues pruned to eliminate duplicates Z: 77 36.440 2.283 0.266 0.636 0.961 0.500 CA 1.325 77 residues pruned to eliminate duplicates Z: 37 23.261 2.253 0.256 0.620 0.917 0.556 CA 1.335 37 residues pruned to eliminate duplicates Z: 50 23.339 2.234 0.213 0.566 0.878 0.510 CA 1.316 50 residues pruned to eliminate duplicates Z: 23 25.521 2.337 0.471 0.700 0.955 0.500 CA 1.382 24 residues pruned to eliminate duplicates Z: 22 24.256 2.168 0.738 0.889 0.810 0.429 CA 1.249 22 residues pruned to eliminate duplicates Z: 67 32.616 2.303 0.377 0.626 0.864 0.348 CA 1.302 67 residues pruned to eliminate duplicates Z: 41 28.484 2.282 0.418 0.570 0.950 0.475 CA 1.370 41 residues pruned to eliminate duplicates Z: 54 23.279 2.286 0.249 0.574 0.830 0.340 CA 1.255 54 residues pruned to eliminate duplicates Z: 26 30.043 2.277 0.598 0.615 0.960 0.440 CA 1.542 23 residues pruned to eliminate duplicates Z: 14 21.620 2.183 0.757 0.755 0.923 0.308 CA 1.350 14 residues pruned to eliminate duplicates Z: 19 21.700 2.337 0.579 0.593 0.889 0.222 CA 1.426 19 residues pruned to eliminate duplicates Z: 42 26.688 2.249 0.441 0.570 0.927 0.366 CA 1.297 42 residues pruned to eliminate duplicates Z: 41 19.657 2.276 0.259 0.561 0.875 0.350 CA 1.169 41 residues pruned to eliminate duplicates Z: 25 18.527 2.265 0.232 0.621 0.875 0.458 CA 1.382 25 residues pruned to eliminate duplicates Z: 24 18.321 2.306 0.262 0.644 0.826 0.348 CA 1.388 24 residues pruned to eliminate duplicates Z: 30 20.541 2.253 0.254 0.655 0.862 0.448 CA 1.355 30 residues pruned to eliminate duplicates 109 residues left after pruning, divided into chains as follows: A: 109 CC for partial structure against native data = 11.87 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.697, Connect. = 0.734 for dens.mod. cycle 1 = 0.300, Contrast = 0.736, Connect. = 0.736 for dens.mod. cycle 2 = 0.300, Contrast = 0.831, Connect. = 0.768 for dens.mod. cycle 3 = 0.300, Contrast = 0.836, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.834, Connect. = 0.772 for dens.mod. cycle 5 = 0.300, Contrast = 0.831, Connect. = 0.773 for dens.mod. cycle 6 = 0.300, Contrast = 0.828, Connect. = 0.775 for dens.mod. cycle 7 = 0.300, Contrast = 0.824, Connect. = 0.777 for dens.mod. cycle 8 = 0.300, Contrast = 0.821, Connect. = 0.778 for dens.mod. cycle 9 = 0.300, Contrast = 0.817, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1529 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 167 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 21.291 2.128 0.364 0.882 0.941 0.647 CA 1.367 B: 34 19.753 2.239 0.270 0.463 0.848 0.515 CA 1.479 C: 26 9.994 2.229 -0.081 0.438 0.800 0.440 CA 1.300 D: 74 32.288 2.239 0.332 0.589 0.877 0.507 CA 1.328 62 residues pruned to eliminate duplicates E: 26 18.370 2.161 0.329 0.812 0.840 0.520 CA 1.161 26 residues pruned to eliminate duplicates F: 23 17.153 2.053 0.493 0.823 0.864 0.682 CA 1.044 10 residues pruned to eliminate duplicates G: 7 11.154 2.205 0.134 0.776 1.000 0.667 CB 1.428 7 residues pruned to eliminate duplicates H: 14 11.728 2.218 -0.177 0.857 1.000 0.923 CA 1.313 14 residues pruned to eliminate duplicates I: 15 14.008 2.232 0.191 0.901 0.786 0.500 CA 1.279 15 residues pruned to eliminate duplicates J: 21 23.149 2.169 0.356 0.852 0.950 0.700 CA 1.371 21 residues pruned to eliminate duplicates K: 25 25.675 2.205 0.470 0.835 0.875 0.583 CA 1.383 25 residues pruned to eliminate duplicates L: 31 16.325 2.232 0.085 0.489 0.900 0.433 CA 1.383 31 residues pruned to eliminate duplicates M: 16 11.707 2.019 0.079 0.496 0.933 0.600 CA 1.493 16 residues pruned to eliminate duplicates N: 6 5.152 1.727 0.475 0.809 0.800 0.800 CA 0.864 6 residues pruned to eliminate duplicates O: 7 9.516 2.372 0.198 0.476 1.000 0.500 CA 1.401 7 residues pruned to eliminate duplicates P: 15 14.411 2.135 0.248 0.892 0.929 0.929 CA 1.118 15 residues pruned to eliminate duplicates Q: 10 10.643 2.089 0.169 0.878 1.000 0.889 CB 1.054 10 residues pruned to eliminate duplicates R: 24 15.213 2.237 0.234 0.477 0.826 0.565 CA 1.423 24 residues pruned to eliminate duplicates S: 16 20.258 2.088 0.306 0.848 1.000 0.800 CA 1.423 16 residues pruned to eliminate duplicates T: 11 10.119 1.956 0.091 0.773 1.000 0.600 CB 1.177 11 residues pruned to eliminate duplicates U: 21 16.084 2.172 0.125 0.880 1.000 0.850 CA 1.066 21 residues pruned to eliminate duplicates V: 21 7.576 2.137 0.133 0.507 0.950 0.350 CA 0.732 21 residues pruned to eliminate duplicates W: 25 26.240 2.202 0.561 0.722 0.917 0.542 CA 1.392 18 residues pruned to eliminate duplicates X: 8 8.019 2.116 0.244 0.538 0.714 0.571 CA 1.553 8 residues pruned to eliminate duplicates Y: 6 4.348 1.606 -0.123 0.709 1.000 0.600 C 1.143 Z: 24 20.485 2.294 0.312 0.845 0.739 0.478 CA 1.427 24 residues pruned to eliminate duplicates Z: 18 14.845 2.148 0.390 0.842 0.824 0.529 CA 1.091 18 residues pruned to eliminate duplicates Z: 25 20.208 2.379 0.358 0.445 0.917 0.500 CA 1.474 25 residues pruned to eliminate duplicates Z: 73 27.631 2.256 0.155 0.550 0.903 0.500 CA 1.318 73 residues pruned to eliminate duplicates Z: 6 6.283 2.128 0.157 0.592 1.000 0.400 CB 1.045 6 residues pruned to eliminate duplicates Z: 11 8.005 2.068 0.333 0.798 0.800 0.700 CA 0.885 11 residues pruned to eliminate duplicates Z: 22 21.822 2.264 0.429 0.853 0.810 0.429 CA 1.344 22 residues pruned to eliminate duplicates Z: 24 24.546 2.217 0.275 0.836 0.957 0.609 CA 1.417 24 residues pruned to eliminate duplicates Z: 8 6.048 2.031 0.354 0.815 0.857 0.429 CA 0.738 8 residues pruned to eliminate duplicates Z: 19 13.713 2.182 0.196 0.438 0.944 0.556 CA 1.398 19 residues pruned to eliminate duplicates Z: 55 29.706 2.241 0.224 0.655 0.907 0.444 CA 1.405 55 residues pruned to eliminate duplicates Z: 17 12.025 2.311 0.168 0.535 0.875 0.625 CA 1.229 17 residues pruned to eliminate duplicates Z: 26 21.480 2.155 0.397 0.848 0.760 0.440 CA 1.393 26 residues pruned to eliminate duplicates Z: 13 16.789 2.209 0.697 0.863 0.917 0.333 CA 1.035 13 residues pruned to eliminate duplicates Z: 24 25.479 2.230 0.375 0.837 0.913 0.565 CA 1.420 24 residues pruned to eliminate duplicates Z: 33 20.221 2.296 0.187 0.440 0.938 0.562 CA 1.488 33 residues pruned to eliminate duplicates Z: 18 7.930 2.070 0.008 0.457 0.882 0.529 CA 1.092 18 residues pruned to eliminate duplicates Z: 6 7.192 2.172 0.007 0.613 1.000 0.400 CB 1.320 6 residues pruned to eliminate duplicates Z: 34 22.899 2.251 0.335 0.480 0.879 0.515 CA 1.540 33 residues pruned to eliminate duplicates Z: 18 23.655 2.037 0.507 0.848 1.000 0.529 CA 1.386 18 residues pruned to eliminate duplicates Z: 29 19.725 2.323 0.171 0.454 0.893 0.429 CA 1.609 29 residues pruned to eliminate duplicates Z: 33 20.352 2.292 0.188 0.427 0.938 0.406 CA 1.520 33 residues pruned to eliminate duplicates Z: 24 17.408 2.126 0.226 0.783 0.870 0.696 CA 1.248 24 residues pruned to eliminate duplicates Z: 7 3.694 1.746 0.084 0.339 0.833 0.500 CB 1.139 7 residues pruned to eliminate duplicates Z: 17 12.279 2.170 0.240 0.432 0.812 0.438 CB 1.505 17 residues pruned to eliminate duplicates Z: 24 12.273 2.151 0.070 0.369 0.870 0.565 CB 1.472 24 residues pruned to eliminate duplicates Z: 17 12.497 2.366 0.138 0.506 0.938 0.562 CA 1.230 18 residues pruned to eliminate duplicates Z: 18 15.925 2.077 0.594 0.854 0.824 0.588 CA 1.046 18 residues pruned to eliminate duplicates Z: 25 12.312 2.223 0.045 0.345 0.875 0.458 CB 1.464 25 residues pruned to eliminate duplicates Z: 11 10.128 2.112 0.144 0.805 0.800 0.500 CB 1.271 11 residues pruned to eliminate duplicates Z: 41 19.631 2.215 0.190 0.444 0.875 0.550 CA 1.426 41 residues pruned to eliminate duplicates Z: 58 21.752 2.224 0.147 0.596 0.842 0.456 CA 1.223 58 residues pruned to eliminate duplicates Z: 41 18.533 2.225 0.166 0.543 0.900 0.500 CA 1.204 41 residues pruned to eliminate duplicates Z: 9 2.897 1.731 0.087 0.454 0.875 0.500 CB 0.652 Z: 18 13.714 2.251 0.059 0.487 1.000 0.529 CA 1.415 18 residues pruned to eliminate duplicates Z: 13 11.572 1.997 0.444 0.820 0.833 0.750 CA 1.054 13 residues pruned to eliminate duplicates Z: 15 16.070 2.215 0.348 0.504 0.857 0.429 CA 1.672 15 residues pruned to eliminate duplicates Z: 71 31.364 2.272 0.323 0.559 0.900 0.543 CA 1.308 71 residues pruned to eliminate duplicates Z: 25 19.665 2.379 0.334 0.464 0.958 0.583 CA 1.369 25 residues pruned to eliminate duplicates Z: 39 22.999 2.183 0.340 0.705 0.868 0.500 CA 1.218 39 residues pruned to eliminate duplicates Z: 25 15.787 2.305 0.297 0.377 0.917 0.500 CA 1.341 25 residues pruned to eliminate duplicates Z: 26 20.018 2.231 0.215 0.827 0.840 0.480 CA 1.325 26 residues pruned to eliminate duplicates Z: 27 11.162 1.982 0.158 0.398 0.885 0.346 CA 1.201 27 residues pruned to eliminate duplicates Z: 31 17.077 2.300 0.226 0.390 0.833 0.333 CA 1.491 31 residues pruned to eliminate duplicates Z: 27 13.108 2.141 0.306 0.411 0.808 0.423 CA 1.249 27 residues pruned to eliminate duplicates Z: 39 19.113 2.244 0.260 0.372 0.842 0.342 CA 1.493 39 residues pruned to eliminate duplicates Z: 18 19.977 2.075 0.911 0.847 0.824 0.706 CA 1.101 18 residues pruned to eliminate duplicates Z: 24 18.972 2.152 0.282 0.838 0.783 0.522 CA 1.370 24 residues pruned to eliminate duplicates Z: 21 17.606 2.190 0.459 0.846 0.800 0.500 CA 1.145 21 residues pruned to eliminate duplicates Z: 14 5.449 2.076 -0.042 0.418 0.846 0.462 CA 0.978 14 residues pruned to eliminate duplicates Z: 12 15.060 2.053 0.365 0.868 1.000 0.455 CB 1.185 12 residues pruned to eliminate duplicates Z: 24 17.787 2.053 0.350 0.873 1.000 0.739 CA 0.975 24 residues pruned to eliminate duplicates Z: 6 3.261 1.965 -0.142 0.549 1.000 0.600 CB 0.825 6 residues pruned to eliminate duplicates Z: 15 19.242 2.144 0.626 0.875 0.857 0.500 CA 1.252 15 residues pruned to eliminate duplicates Z: 58 20.167 2.167 0.229 0.585 0.842 0.439 CA 1.098 58 residues pruned to eliminate duplicates Z: 11 7.517 2.097 0.180 0.668 0.800 0.600 CA 1.028 11 residues pruned to eliminate duplicates Z: 49 19.868 2.111 0.257 0.435 0.812 0.500 CA 1.423 48 residues pruned to eliminate duplicates Z: 50 24.436 2.231 0.237 0.468 0.878 0.367 CA 1.489 50 residues pruned to eliminate duplicates Z: 15 11.880 2.080 0.472 0.870 0.714 0.429 CA 1.060 15 residues pruned to eliminate duplicates Z: 6 7.263 1.848 0.413 0.767 1.000 0.600 CA 0.982 Z: 52 23.986 2.218 0.215 0.627 0.843 0.510 CA 1.311 52 residues pruned to eliminate duplicates Z: 37 21.284 2.185 0.312 0.655 0.833 0.500 CA 1.286 37 residues pruned to eliminate duplicates 6 1.989 1.729 -0.189 0.391 0.800 0.400 C 0.890 ? Z: 23 16.915 2.093 0.116 0.844 0.864 0.682 CA 1.329 23 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 43 19.324 2.275 0.305 0.354 0.810 0.381 CA 1.454 43 residues pruned to eliminate duplicates Z: 7 5.206 1.447 0.561 0.512 1.000 0.333 CB 0.930 7 residues pruned to eliminate duplicates Z: 33 24.015 2.381 0.279 0.475 0.906 0.438 CA 1.577 34 residues pruned to eliminate duplicates Z: 7 5.558 1.736 0.257 0.352 1.000 0.500 CA 1.220 7 residues pruned to eliminate duplicates Z: 32 21.939 2.322 0.271 0.458 0.935 0.484 CA 1.489 32 residues pruned to eliminate duplicates Z: 6 3.959 1.422 0.892 0.338 0.800 0.400 CA 0.982 6 residues pruned to eliminate duplicates Z: 41 23.283 2.384 0.260 0.406 0.925 0.450 CA 1.463 41 residues pruned to eliminate duplicates Z: 6 3.943 1.535 0.127 0.446 1.000 0.200 CA 1.077 6 residues pruned to eliminate duplicates Z: 32 19.930 2.289 0.145 0.472 0.935 0.387 CA 1.503 32 residues pruned to eliminate duplicates Z: 34 20.925 2.284 0.258 0.429 0.939 0.333 CA 1.452 34 residues pruned to eliminate duplicates Z: 17 17.345 2.171 0.353 0.483 0.938 0.438 CA 1.602 17 residues pruned to eliminate duplicates Z: 42 22.288 2.344 0.239 0.390 0.927 0.463 CA 1.453 42 residues pruned to eliminate duplicates Z: 81 32.332 2.273 0.176 0.625 0.875 0.463 CA 1.374 81 residues pruned to eliminate duplicates Z: 36 16.791 2.183 0.097 0.395 0.857 0.286 CA 1.545 36 residues pruned to eliminate duplicates Z: 29 18.568 2.360 0.144 0.492 0.786 0.286 CA 1.667 29 residues pruned to eliminate duplicates Z: 27 13.886 2.150 0.208 0.331 0.885 0.308 CA 1.426 27 residues pruned to eliminate duplicates Z: 31 21.813 2.277 0.269 0.492 0.867 0.400 CA 1.603 31 residues pruned to eliminate duplicates Z: 46 23.420 2.244 0.138 0.604 0.889 0.444 CA 1.394 46 residues pruned to eliminate duplicates Z: 7 5.496 2.277 -0.042 0.324 0.833 0.500 CA 1.497 7 residues pruned to eliminate duplicates Z: 46 29.541 2.300 0.307 0.615 0.933 0.422 CA 1.407 46 residues pruned to eliminate duplicates Z: 56 26.015 2.251 0.184 0.605 0.945 0.491 CA 1.261 56 residues pruned to eliminate duplicates Z: 18 15.508 2.088 0.392 0.477 0.941 0.647 CA 1.407 18 residues pruned to eliminate duplicates Z: 13 18.783 2.364 0.514 0.643 1.000 0.583 CA 1.326 13 residues pruned to eliminate duplicates Z: 31 23.665 2.214 0.424 0.721 0.900 0.600 CA 1.247 31 residues pruned to eliminate duplicates Z: 71 31.041 2.311 0.263 0.556 0.900 0.486 CA 1.337 71 residues pruned to eliminate duplicates Z: 15 13.613 2.210 0.278 0.552 0.929 0.643 CA 1.318 15 residues pruned to eliminate duplicates Z: 63 30.321 2.246 0.235 0.679 0.919 0.645 CA 1.281 63 residues pruned to eliminate duplicates Z: 82 32.530 2.267 0.278 0.526 0.914 0.494 CA 1.331 82 residues pruned to eliminate duplicates Z: 28 22.147 2.309 0.242 0.755 0.852 0.444 CA 1.390 28 residues pruned to eliminate duplicates Z: 70 29.738 2.282 0.188 0.570 0.884 0.478 CA 1.396 70 residues pruned to eliminate duplicates Z: 107 36.281 2.290 0.295 0.530 0.868 0.425 CA 1.329 107 residues pruned to eliminate duplicates Z: 28 23.858 2.240 0.372 0.701 0.852 0.407 CA 1.460 28 residues pruned to eliminate duplicates Z: 48 30.711 2.261 0.289 0.591 0.915 0.447 CA 1.540 48 residues pruned to eliminate duplicates Z: 39 23.451 2.193 0.213 0.662 0.895 0.368 CA 1.377 39 residues pruned to eliminate duplicates Z: 31 18.452 2.188 0.367 0.660 0.733 0.267 CA 1.324 31 residues pruned to eliminate duplicates Z: 75 35.649 2.277 0.276 0.645 0.946 0.500 CA 1.318 75 residues pruned to eliminate duplicates Z: 51 23.403 2.266 0.157 0.576 0.880 0.400 CA 1.333 51 residues pruned to eliminate duplicates Z: 35 24.003 2.261 0.352 0.698 0.794 0.441 CA 1.417 35 residues pruned to eliminate duplicates Z: 35 24.879 2.217 0.414 0.646 0.824 0.382 CA 1.442 35 residues pruned to eliminate duplicates Z: 65 33.595 2.301 0.381 0.547 0.906 0.438 CA 1.393 65 residues pruned to eliminate duplicates Z: 51 29.279 2.258 0.315 0.594 0.880 0.480 CA 1.448 51 residues pruned to eliminate duplicates Z: 53 21.505 2.268 0.084 0.562 0.865 0.423 CA 1.320 53 residues pruned to eliminate duplicates Z: 40 19.932 2.275 0.114 0.621 0.897 0.513 CA 1.251 40 residues pruned to eliminate duplicates Z: 69 31.259 2.228 0.276 0.640 0.868 0.441 CA 1.348 69 residues pruned to eliminate duplicates Z: 72 29.511 2.228 0.170 0.571 0.930 0.592 CA 1.349 72 residues pruned to eliminate duplicates Z: 44 27.518 2.292 0.324 0.658 1.000 0.535 CA 1.194 44 residues pruned to eliminate duplicates Z: 54 28.574 2.286 0.350 0.611 0.868 0.453 CA 1.318 54 residues pruned to eliminate duplicates Z: 25 12.575 2.272 0.125 0.436 0.875 0.458 CA 1.226 25 residues pruned to eliminate duplicates Z: 27 13.059 2.193 0.215 0.417 0.846 0.423 CA 1.239 27 residues pruned to eliminate duplicates Z: 45 26.560 2.287 0.372 0.648 0.886 0.523 CA 1.254 45 residues pruned to eliminate duplicates Z: 52 26.418 2.312 0.273 0.589 0.882 0.431 CA 1.308 52 residues pruned to eliminate duplicates Z: 52 23.314 2.277 0.220 0.581 0.843 0.333 CA 1.289 52 residues pruned to eliminate duplicates Z: 29 14.753 2.232 0.129 0.461 0.857 0.393 CA 1.344 29 residues pruned to eliminate duplicates Z: 52 26.843 2.310 0.285 0.603 0.902 0.451 CA 1.273 52 residues pruned to eliminate duplicates Z: 90 33.884 2.250 0.287 0.519 0.921 0.416 CA 1.320 90 residues pruned to eliminate duplicates Z: 26 13.367 2.257 -0.042 0.532 0.920 0.440 CA 1.303 26 residues pruned to eliminate duplicates Z: 44 23.608 2.256 0.317 0.631 0.860 0.488 CA 1.245 44 residues pruned to eliminate duplicates Z: 43 21.996 2.214 0.338 0.554 0.905 0.500 CA 1.201 43 residues pruned to eliminate duplicates Z: 20 10.569 2.327 -0.003 0.510 0.842 0.316 CA 1.229 20 residues pruned to eliminate duplicates Z: 18 12.620 2.184 0.222 0.426 0.882 0.412 CA 1.404 18 residues pruned to eliminate duplicates Z: 41 21.528 2.233 0.100 0.570 0.950 0.625 CA 1.363 41 residues pruned to eliminate duplicates Z: 15 9.693 2.264 0.060 0.439 0.929 0.500 CA 1.238 15 residues pruned to eliminate duplicates Z: 34 15.713 2.148 0.159 0.464 0.909 0.485 CA 1.254 34 residues pruned to eliminate duplicates Z: 76 29.975 2.186 0.285 0.540 0.853 0.427 CA 1.389 76 residues pruned to eliminate duplicates Z: 43 19.930 2.288 0.113 0.529 0.905 0.429 CA 1.298 43 residues pruned to eliminate duplicates Z: 25 15.618 2.286 0.277 0.532 0.833 0.333 CA 1.270 25 residues pruned to eliminate duplicates Z: 10 6.141 2.282 -0.224 0.656 0.778 0.333 CA 1.285 10 residues pruned to eliminate duplicates Z: 59 23.606 2.215 0.186 0.597 0.845 0.448 CA 1.273 59 residues pruned to eliminate duplicates Z: 24 24.520 2.298 0.462 0.689 0.957 0.435 CA 1.339 24 residues pruned to eliminate duplicates Z: 37 20.497 2.160 0.328 0.549 0.833 0.500 CA 1.362 37 residues pruned to eliminate duplicates Z: 20 14.564 2.259 0.141 0.702 0.895 0.632 CA 1.205 20 residues pruned to eliminate duplicates Z: 41 19.579 2.256 0.215 0.514 0.875 0.500 CA 1.273 21 residues pruned to eliminate duplicates Z: 21 21.600 2.193 0.341 0.907 0.950 0.650 CA 1.229 21 residues pruned to eliminate duplicates Z: 54 24.852 2.244 0.278 0.568 0.868 0.472 CA 1.284 54 residues pruned to eliminate duplicates Z: 45 16.350 2.212 0.056 0.638 0.864 0.432 CA 1.073 45 residues pruned to eliminate duplicates Z: 24 19.508 2.315 0.261 0.654 0.957 0.565 CA 1.263 24 residues pruned to eliminate duplicates Z: 25 25.568 2.246 0.503 0.633 0.917 0.458 CA 1.488 25 residues pruned to eliminate duplicates Z: 23 20.665 2.292 0.421 0.721 0.864 0.409 CA 1.282 23 residues pruned to eliminate duplicates Z: 22 20.800 2.228 0.318 0.601 0.952 0.524 CA 1.474 22 residues pruned to eliminate duplicates Z: 75 28.310 2.261 0.227 0.610 0.838 0.392 CA 1.276 75 residues pruned to eliminate duplicates Z: 20 19.562 2.207 0.432 0.567 0.947 0.421 CA 1.405 20 residues pruned to eliminate duplicates Z: 74 36.102 2.283 0.325 0.650 0.918 0.534 CA 1.324 74 residues pruned to eliminate duplicates Z: 46 20.370 2.294 0.214 0.546 0.844 0.333 CA 1.235 46 residues pruned to eliminate duplicates Z: 24 18.622 2.335 0.283 0.648 0.913 0.478 CA 1.236 24 residues pruned to eliminate duplicates Z: 25 14.837 2.213 0.208 0.588 0.792 0.333 CA 1.315 25 residues pruned to eliminate duplicates Z: 35 22.214 2.266 0.250 0.579 0.853 0.382 CA 1.462 35 residues pruned to eliminate duplicates Z: 22 20.451 2.290 0.384 0.636 0.905 0.381 CA 1.370 22 residues pruned to eliminate duplicates Z: 27 16.689 2.246 0.187 0.668 0.808 0.423 CA 1.302 27 residues pruned to eliminate duplicates 109 residues left after pruning, divided into chains as follows: A: 109 CC for partial structure against native data = 12.17 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.694, Connect. = 0.731 for dens.mod. cycle 1 = 0.300, Contrast = 0.736, Connect. = 0.737 for dens.mod. cycle 2 = 0.300, Contrast = 0.834, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.837, Connect. = 0.769 for dens.mod. cycle 4 = 0.300, Contrast = 0.835, Connect. = 0.771 for dens.mod. cycle 5 = 0.300, Contrast = 0.831, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.827, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.824, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.820, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.817, Connect. = 0.779 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1532 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 170 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 18 18.134 2.149 0.276 0.851 1.000 0.824 CA 1.187 B: 65 27.599 2.287 0.195 0.546 0.859 0.422 CA 1.405 18 residues pruned to eliminate duplicates C: 19 10.882 2.206 0.126 0.403 0.944 0.556 CA 1.210 19 residues pruned to eliminate duplicates D: 16 18.354 2.112 0.304 0.884 1.000 1.000 CA 1.243 16 residues pruned to eliminate duplicates E: 25 23.249 2.189 0.345 0.783 0.917 0.417 CA 1.370 25 residues pruned to eliminate duplicates F: 22 15.367 2.085 0.290 0.839 0.905 0.714 CA 1.029 G: 33 17.928 2.300 0.171 0.402 0.875 0.344 CA 1.491 31 residues pruned to eliminate duplicates H: 27 12.765 2.183 0.086 0.534 0.885 0.346 CA 1.156 27 residues pruned to eliminate duplicates I: 52 27.491 2.306 0.274 0.521 0.863 0.529 CA 1.488 38 residues pruned to eliminate duplicates J: 27 18.559 2.045 0.246 0.803 0.923 0.654 CA 1.188 27 residues pruned to eliminate duplicates K: 56 22.239 2.252 0.221 0.574 0.873 0.491 CA 1.165 56 residues pruned to eliminate duplicates L: 20 14.033 2.247 0.267 0.479 0.789 0.579 CB 1.464 19 residues pruned to eliminate duplicates M: 45 20.527 2.270 0.266 0.401 0.795 0.409 CA 1.502 45 residues pruned to eliminate duplicates N: 14 17.169 2.161 0.515 0.916 1.000 0.846 CA 1.027 14 residues pruned to eliminate duplicates O: 17 18.060 2.150 0.248 0.871 1.000 0.688 CA 1.227 17 residues pruned to eliminate duplicates P: 9 20.101 2.416 0.343 0.897 1.000 1.000 CA 1.567 9 residues pruned to eliminate duplicates Q: 18 17.399 2.174 0.580 0.877 0.824 0.471 CA 1.083 21 residues pruned to eliminate duplicates R: 10 11.932 2.158 0.054 0.874 1.000 1.000 CA 1.272 10 residues pruned to eliminate duplicates S: 17 12.619 2.102 0.210 0.847 0.938 0.750 CA 0.983 12 residues pruned to eliminate duplicates T: 40 14.819 2.184 0.085 0.550 0.795 0.513 CA 1.200 41 residues pruned to eliminate duplicates U: 10 7.241 2.027 -0.075 0.880 1.000 1.000 CA 0.932 10 residues pruned to eliminate duplicates V: 21 16.439 2.230 0.145 0.825 0.900 0.550 CA 1.206 21 residues pruned to eliminate duplicates W: 16 15.342 2.164 0.361 0.784 0.800 0.333 CA 1.309 16 residues pruned to eliminate duplicates X: 10 6.157 1.943 0.227 0.862 0.778 0.778 CB 0.813 10 residues pruned to eliminate duplicates Y: 23 12.052 2.162 0.203 0.360 0.864 0.409 CA 1.330 21 residues pruned to eliminate duplicates Z: 25 23.514 2.219 0.369 0.858 0.875 0.500 CA 1.330 25 residues pruned to eliminate duplicates Z: 26 14.028 2.182 -0.003 0.536 0.880 0.520 N 1.415 26 residues pruned to eliminate duplicates Z: 24 14.493 2.216 0.087 0.366 0.913 0.391 CA 1.586 24 residues pruned to eliminate duplicates Z: 24 12.717 2.299 0.224 0.388 0.783 0.522 CA 1.356 26 residues pruned to eliminate duplicates Z: 6 2.818 1.891 0.321 0.199 0.600 0.600 CA 1.202 Z: 16 18.797 2.113 0.370 0.879 1.000 0.800 CA 1.216 16 residues pruned to eliminate duplicates Z: 26 20.494 2.187 0.313 0.857 0.920 0.600 CA 1.143 26 residues pruned to eliminate duplicates Z: 15 13.241 2.040 0.167 0.882 1.000 0.929 CA 1.076 15 residues pruned to eliminate duplicates Z: 54 24.466 2.168 0.076 0.591 0.906 0.434 CA 1.457 54 residues pruned to eliminate duplicates Z: 16 13.107 2.231 0.122 0.865 0.867 0.467 CA 1.143 16 residues pruned to eliminate duplicates Z: 11 11.866 2.193 0.010 0.880 1.000 0.700 CA 1.228 11 residues pruned to eliminate duplicates Z: 16 23.244 2.310 0.409 0.894 1.000 0.667 CA 1.323 16 residues pruned to eliminate duplicates Z: 59 25.696 2.209 0.214 0.642 0.879 0.483 CA 1.253 61 residues pruned to eliminate duplicates Z: 13 13.452 2.241 0.336 0.674 0.833 0.417 CB 1.326 13 residues pruned to eliminate duplicates Z: 11 20.965 2.193 0.728 0.843 0.900 0.600 CB 1.448 11 residues pruned to eliminate duplicates Z: 24 21.486 2.236 0.276 0.841 0.913 0.478 CA 1.282 24 residues pruned to eliminate duplicates Z: 7 4.015 1.662 -0.058 0.501 1.000 0.667 N 1.045 7 residues pruned to eliminate duplicates Z: 32 22.029 2.314 0.180 0.482 0.968 0.452 CA 1.524 33 residues pruned to eliminate duplicates Z: 30 11.709 2.192 0.049 0.532 0.862 0.517 CA 1.063 30 residues pruned to eliminate duplicates Z: 15 21.796 2.193 0.884 0.903 0.929 0.714 CA 1.082 15 residues pruned to eliminate duplicates Z: 43 24.835 2.257 0.193 0.666 0.857 0.548 CA 1.423 43 residues pruned to eliminate duplicates Z: 18 15.742 2.280 0.306 0.512 0.941 0.647 CA 1.346 18 residues pruned to eliminate duplicates Z: 10 9.157 2.112 0.083 0.492 0.889 0.556 CA 1.514 10 residues pruned to eliminate duplicates Z: 13 13.971 1.983 0.283 0.866 0.917 0.750 CA 1.267 13 residues pruned to eliminate duplicates Z: 6 4.066 1.887 -0.116 0.394 1.000 0.600 CB 1.220 6 residues pruned to eliminate duplicates Z: 13 5.953 1.757 0.196 0.249 0.917 0.500 CA 1.191 13 residues pruned to eliminate duplicates Z: 13 15.349 2.029 0.850 0.759 0.667 0.333 CA 1.406 13 residues pruned to eliminate duplicates Z: 8 11.185 2.090 0.354 0.903 0.857 0.429 CA 1.243 8 residues pruned to eliminate duplicates Z: 48 24.505 2.321 0.339 0.425 0.851 0.447 CA 1.460 47 residues pruned to eliminate duplicates Z: 19 17.770 2.151 0.335 0.527 0.944 0.667 CA 1.504 19 residues pruned to eliminate duplicates Z: 37 14.656 2.236 0.089 0.552 0.861 0.472 CA 1.108 37 residues pruned to eliminate duplicates Z: 24 23.440 2.259 0.414 0.890 0.913 0.652 CA 1.205 24 residues pruned to eliminate duplicates Z: 23 13.497 2.171 0.160 0.529 0.818 0.318 CA 1.357 23 residues pruned to eliminate duplicates Z: 23 22.313 2.090 0.659 0.875 0.909 0.591 CA 1.097 23 residues pruned to eliminate duplicates Z: 26 24.591 2.160 0.647 0.756 0.880 0.400 CB 1.251 26 residues pruned to eliminate duplicates Z: 6 6.614 1.724 0.548 0.656 0.800 0.200 N 1.199 6 residues pruned to eliminate duplicates Z: 18 12.998 2.227 0.139 0.487 0.882 0.588 CA 1.428 18 residues pruned to eliminate duplicates Z: 14 6.223 2.038 0.011 0.472 0.923 0.462 CA 0.933 14 residues pruned to eliminate duplicates Z: 15 12.897 2.155 0.118 0.567 0.929 0.643 CA 1.444 15 residues pruned to eliminate duplicates Z: 7 6.693 2.144 0.222 0.425 0.833 0.667 N 1.353 7 residues pruned to eliminate duplicates Z: 33 19.231 2.217 0.295 0.469 0.906 0.469 CA 1.349 33 residues pruned to eliminate duplicates Z: 14 10.531 2.156 0.276 0.511 0.846 0.615 CA 1.242 14 residues pruned to eliminate duplicates Z: 17 11.918 2.120 0.243 0.469 0.875 0.562 CA 1.334 17 residues pruned to eliminate duplicates Z: 33 19.377 2.179 0.240 0.462 0.906 0.500 CA 1.455 33 residues pruned to eliminate duplicates Z: 16 15.897 2.238 0.245 0.881 0.933 0.800 CA 1.143 16 residues pruned to eliminate duplicates Z: 13 7.602 1.973 0.244 0.793 0.917 0.750 CA 0.754 13 residues pruned to eliminate duplicates Z: 25 19.633 2.303 0.309 0.486 0.917 0.500 CA 1.471 25 residues pruned to eliminate duplicates Z: 7 12.127 2.209 0.487 0.676 0.833 0.500 CB 1.537 7 residues pruned to eliminate duplicates Z: 14 19.124 1.984 0.886 0.796 0.923 0.769 CA 1.185 14 residues pruned to eliminate duplicates Z: 22 15.431 2.013 0.177 0.834 0.952 0.667 CA 1.119 22 residues pruned to eliminate duplicates Z: 16 12.621 2.098 0.291 0.464 0.933 0.600 CA 1.337 16 residues pruned to eliminate duplicates Z: 34 18.721 2.173 0.221 0.607 0.909 0.455 CA 1.221 36 residues pruned to eliminate duplicates Z: 8 5.436 1.972 0.079 0.704 0.857 0.857 CA 0.936 8 residues pruned to eliminate duplicates Z: 10 7.483 2.056 0.144 0.414 0.778 0.556 CA 1.492 10 residues pruned to eliminate duplicates Z: 6 3.124 1.547 0.269 0.506 1.000 0.800 N 0.708 Z: 6 8.579 2.083 0.267 0.599 1.000 0.400 CA 1.323 6 residues pruned to eliminate duplicates Z: 68 27.980 2.172 0.289 0.568 0.821 0.493 CA 1.393 68 residues pruned to eliminate duplicates Z: 14 10.639 2.035 0.237 0.578 0.923 0.769 CA 1.179 14 residues pruned to eliminate duplicates Z: 6 4.749 1.739 -0.096 0.716 1.000 0.600 CB 1.111 6 residues pruned to eliminate duplicates Z: 14 21.294 2.183 0.686 0.901 0.923 0.462 CA 1.241 14 residues pruned to eliminate duplicates Z: 12 9.790 2.039 0.367 0.617 0.818 0.727 CA 1.159 12 residues pruned to eliminate duplicates Z: 54 19.663 2.149 0.209 0.573 0.830 0.491 CA 1.167 54 residues pruned to eliminate duplicates Z: 6 3.664 1.722 -0.125 0.521 1.000 0.600 CA 1.065 Z: 6 4.895 1.903 0.074 0.255 1.000 0.400 CB 1.419 6 1.778 1.766 -0.367 0.391 0.800 0.400 CB 0.998 ? Z: 18 14.488 2.134 0.234 0.479 0.941 0.647 CB 1.449 19 residues pruned to eliminate duplicates Z: 12 7.192 1.883 0.295 0.655 0.727 0.545 CA 1.058 12 residues pruned to eliminate duplicates Z: 36 17.888 2.171 0.219 0.585 0.857 0.429 CA 1.229 36 residues pruned to eliminate duplicates Z: 21 16.081 2.087 0.384 0.850 0.800 0.500 CA 1.153 21 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 19 12.649 2.273 0.272 0.436 0.889 0.500 CA 1.240 19 residues pruned to eliminate duplicates Z: 34 20.916 2.368 0.268 0.414 0.879 0.424 CA 1.509 34 residues pruned to eliminate duplicates Z: 17 16.207 2.421 0.313 0.523 0.938 0.688 CA 1.329 17 residues pruned to eliminate duplicates Z: 34 19.027 2.176 0.305 0.428 0.909 0.455 CA 1.382 34 residues pruned to eliminate duplicates Z: 57 21.200 2.277 0.317 0.409 0.768 0.393 CA 1.354 57 residues pruned to eliminate duplicates Z: 26 17.946 2.345 0.465 0.442 0.840 0.480 CA 1.320 26 residues pruned to eliminate duplicates Z: 89 33.390 2.290 0.203 0.524 0.875 0.443 CA 1.442 88 residues pruned to eliminate duplicates Z: 7 5.141 1.786 0.819 0.278 0.833 0.333 CA 0.997 7 residues pruned to eliminate duplicates Z: 17 11.173 2.315 0.244 0.450 0.812 0.500 CA 1.257 17 residues pruned to eliminate duplicates Z: 48 21.780 2.335 0.207 0.426 0.830 0.404 CA 1.468 48 residues pruned to eliminate duplicates Z: 6 3.930 1.682 0.497 0.275 0.800 0.800 N 1.125 6 residues pruned to eliminate duplicates Z: 47 22.418 2.347 0.171 0.448 0.848 0.435 CA 1.497 47 residues pruned to eliminate duplicates Z: 34 20.178 2.276 0.284 0.449 0.879 0.424 CA 1.441 34 residues pruned to eliminate duplicates Z: 32 19.443 2.343 0.266 0.452 0.839 0.548 CA 1.474 32 residues pruned to eliminate duplicates Z: 36 22.732 2.211 0.263 0.529 0.886 0.600 CA 1.510 36 residues pruned to eliminate duplicates Z: 7 3.547 1.540 0.420 0.236 0.833 0.167 CA 1.080 7 residues pruned to eliminate duplicates Z: 39 22.247 2.245 0.356 0.492 0.816 0.342 CA 1.465 39 residues pruned to eliminate duplicates Z: 50 23.204 2.268 0.291 0.424 0.857 0.429 CA 1.430 50 residues pruned to eliminate duplicates Z: 15 16.349 2.363 0.176 0.503 0.929 0.286 CA 1.687 15 residues pruned to eliminate duplicates Z: 33 18.100 2.304 0.224 0.441 0.906 0.469 CA 1.331 33 residues pruned to eliminate duplicates Z: 15 17.206 2.325 0.297 0.489 0.929 0.357 CA 1.661 15 residues pruned to eliminate duplicates Z: 15 14.667 2.264 0.145 0.464 0.929 0.357 CA 1.689 15 residues pruned to eliminate duplicates Z: 32 18.356 2.369 0.232 0.434 0.871 0.387 CA 1.388 32 residues pruned to eliminate duplicates Z: 36 22.237 2.236 0.286 0.531 0.829 0.314 CA 1.531 36 residues pruned to eliminate duplicates Z: 69 28.988 2.241 0.256 0.564 0.882 0.515 CA 1.330 69 residues pruned to eliminate duplicates Z: 67 31.786 2.291 0.195 0.579 0.909 0.515 CA 1.457 67 residues pruned to eliminate duplicates Z: 37 17.588 2.310 0.182 0.423 0.806 0.472 CA 1.444 37 residues pruned to eliminate duplicates Z: 24 15.275 2.216 0.216 0.394 0.870 0.348 CA 1.521 24 residues pruned to eliminate duplicates Z: 49 25.098 2.323 0.233 0.465 0.854 0.396 CA 1.535 50 residues pruned to eliminate duplicates Z: 6 2.764 1.830 -0.019 0.336 1.000 0.400 CA 0.823 6 residues pruned to eliminate duplicates Z: 66 30.374 2.259 0.234 0.566 0.923 0.508 CA 1.374 66 residues pruned to eliminate duplicates Z: 18 13.313 2.248 0.297 0.509 0.941 0.294 CA 1.166 18 residues pruned to eliminate duplicates Z: 38 21.965 2.231 0.253 0.678 0.811 0.514 CA 1.352 38 residues pruned to eliminate duplicates Z: 15 13.623 2.302 0.427 0.583 0.786 0.500 CA 1.302 15 residues pruned to eliminate duplicates Z: 16 9.629 2.247 0.217 0.403 0.800 0.267 CA 1.257 16 residues pruned to eliminate duplicates Z: 30 23.923 2.325 0.312 0.509 0.931 0.310 CA 1.550 30 residues pruned to eliminate duplicates Z: 14 9.593 2.219 0.126 0.420 0.846 0.462 CA 1.368 14 residues pruned to eliminate duplicates Z: 38 24.952 2.262 0.346 0.538 0.946 0.432 CA 1.372 38 residues pruned to eliminate duplicates Z: 62 31.611 2.331 0.373 0.540 0.869 0.492 CA 1.399 61 residues pruned to eliminate duplicates Z: 19 17.672 2.147 0.392 0.813 0.944 0.611 CA 1.124 19 residues pruned to eliminate duplicates Z: 42 28.909 2.248 0.364 0.635 0.902 0.463 CA 1.436 42 residues pruned to eliminate duplicates Z: 65 26.274 2.225 0.224 0.537 0.859 0.438 CA 1.354 65 residues pruned to eliminate duplicates Z: 30 25.804 2.205 0.339 0.699 0.897 0.655 CA 1.510 30 residues pruned to eliminate duplicates Z: 38 24.569 2.250 0.226 0.653 0.865 0.514 CA 1.468 38 residues pruned to eliminate duplicates Z: 23 17.760 2.145 0.365 0.724 0.864 0.682 CA 1.224 23 residues pruned to eliminate duplicates Z: 88 31.244 2.249 0.335 0.517 0.839 0.494 CA 1.308 88 residues pruned to eliminate duplicates Z: 46 28.969 2.272 0.271 0.638 0.933 0.489 CA 1.408 46 residues pruned to eliminate duplicates Z: 70 32.646 2.268 0.288 0.552 0.942 0.493 CA 1.358 70 residues pruned to eliminate duplicates Z: 26 23.367 2.360 0.266 0.773 0.920 0.440 CA 1.335 26 residues pruned to eliminate duplicates Z: 47 23.774 2.258 0.313 0.623 0.870 0.522 CA 1.211 47 residues pruned to eliminate duplicates Z: 69 27.665 2.264 0.225 0.558 0.853 0.441 CA 1.340 69 residues pruned to eliminate duplicates Z: 75 27.924 2.256 0.196 0.543 0.892 0.446 CA 1.294 75 residues pruned to eliminate duplicates Z: 69 27.138 2.259 0.187 0.533 0.868 0.412 CA 1.370 69 residues pruned to eliminate duplicates Z: 68 26.360 2.241 0.248 0.553 0.836 0.463 CA 1.309 68 residues pruned to eliminate duplicates Z: 81 31.495 2.325 0.264 0.523 0.887 0.488 CA 1.320 81 residues pruned to eliminate duplicates Z: 66 24.349 2.264 0.179 0.536 0.785 0.323 CA 1.392 66 residues pruned to eliminate duplicates Z: 41 22.083 2.196 0.276 0.630 0.850 0.400 CA 1.297 41 residues pruned to eliminate duplicates Z: 57 28.170 2.256 0.309 0.576 0.857 0.393 CA 1.381 57 residues pruned to eliminate duplicates Z: 55 24.794 2.244 0.231 0.578 0.870 0.426 CA 1.302 55 residues pruned to eliminate duplicates Z: 18 10.647 2.304 0.100 0.416 0.882 0.412 CA 1.261 18 residues pruned to eliminate duplicates Z: 25 13.963 2.252 0.153 0.497 0.917 0.333 CA 1.202 25 residues pruned to eliminate duplicates Z: 65 25.629 2.258 0.147 0.538 0.906 0.453 CA 1.315 65 residues pruned to eliminate duplicates Z: 66 28.702 2.292 0.231 0.569 0.923 0.415 CA 1.279 66 residues pruned to eliminate duplicates Z: 24 11.684 2.282 0.004 0.460 0.913 0.565 CA 1.213 24 residues pruned to eliminate duplicates Z: 26 14.081 2.226 0.204 0.446 0.840 0.320 CA 1.323 26 residues pruned to eliminate duplicates Z: 83 32.757 2.286 0.297 0.509 0.866 0.354 CA 1.396 84 residues pruned to eliminate duplicates Z: 6 4.240 1.921 0.144 0.437 1.000 0.600 CA 0.921 6 residues pruned to eliminate duplicates Z: 41 18.901 2.244 0.198 0.629 0.850 0.425 CA 1.158 41 residues pruned to eliminate duplicates Z: 41 18.880 2.234 0.110 0.614 0.850 0.400 CA 1.272 41 residues pruned to eliminate duplicates Z: 52 23.470 2.294 0.181 0.585 0.902 0.549 CA 1.239 52 residues pruned to eliminate duplicates Z: 18 8.343 2.111 -0.038 0.369 0.882 0.353 CA 1.299 18 residues pruned to eliminate duplicates Z: 13 6.896 2.246 -0.070 0.449 0.833 0.583 CA 1.206 13 residues pruned to eliminate duplicates Z: 13 6.511 2.244 0.019 0.342 0.750 0.500 CA 1.302 13 residues pruned to eliminate duplicates Z: 21 8.815 2.219 -0.015 0.435 0.950 0.600 CA 1.014 21 residues pruned to eliminate duplicates Z: 44 21.728 2.249 0.197 0.517 0.860 0.395 CA 1.406 38 residues pruned to eliminate duplicates Z: 22 14.210 2.082 0.217 0.818 0.810 0.524 CA 1.147 22 residues pruned to eliminate duplicates Z: 71 27.943 2.257 0.292 0.531 0.871 0.414 CA 1.274 71 residues pruned to eliminate duplicates Z: 46 22.434 2.271 0.223 0.551 0.978 0.444 CA 1.171 49 residues pruned to eliminate duplicates Z: 22 16.283 2.006 0.406 0.869 0.905 0.714 CA 1.017 22 residues pruned to eliminate duplicates Z: 51 19.426 2.252 0.106 0.593 0.880 0.440 CA 1.147 51 residues pruned to eliminate duplicates Z: 32 17.733 2.234 0.110 0.616 0.968 0.645 CA 1.189 32 residues pruned to eliminate duplicates Z: 40 22.170 2.278 0.297 0.574 0.897 0.462 CA 1.247 40 residues pruned to eliminate duplicates Z: 23 23.803 2.316 0.574 0.659 0.909 0.545 CA 1.321 23 residues pruned to eliminate duplicates Z: 22 23.879 2.188 0.708 0.830 0.857 0.714 CA 1.223 22 residues pruned to eliminate duplicates Z: 27 22.965 2.306 0.408 0.668 0.885 0.462 CA 1.343 27 residues pruned to eliminate duplicates Z: 22 18.304 2.310 0.317 0.652 0.952 0.381 CA 1.196 22 residues pruned to eliminate duplicates Z: 21 19.741 2.348 0.320 0.622 0.950 0.500 CA 1.336 21 residues pruned to eliminate duplicates Z: 26 20.050 2.260 0.441 0.602 0.840 0.480 CA 1.330 24 residues pruned to eliminate duplicates Z: 13 20.244 2.269 0.758 0.886 0.917 0.583 CA 1.154 13 residues pruned to eliminate duplicates Z: 18 22.602 2.319 0.455 0.729 0.941 0.353 CA 1.405 18 residues pruned to eliminate duplicates Z: 22 25.929 2.307 0.497 0.765 0.905 0.333 CA 1.431 22 residues pruned to eliminate duplicates Z: 23 17.580 2.296 0.451 0.640 0.773 0.364 CA 1.277 23 residues pruned to eliminate duplicates Z: 25 19.813 2.221 0.508 0.598 0.792 0.208 CA 1.389 25 residues pruned to eliminate duplicates Z: 23 18.630 2.297 0.340 0.651 0.818 0.318 CA 1.371 23 residues pruned to eliminate duplicates Z: 24 18.275 2.215 0.406 0.623 0.783 0.217 CA 1.392 25 residues pruned to eliminate duplicates Z: 6 4.220 1.691 0.122 0.476 1.000 0.400 CA 1.019 6 residues pruned to eliminate duplicates Z: 22 14.403 2.189 0.467 0.498 0.714 0.333 CA 1.372 20 residues pruned to eliminate duplicates 110 residues left after pruning, divided into chains as follows: A: 110 CC for partial structure against native data = 11.14 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.694, Connect. = 0.736 for dens.mod. cycle 1 = 0.300, Contrast = 0.729, Connect. = 0.733 for dens.mod. cycle 2 = 0.300, Contrast = 0.823, Connect. = 0.765 for dens.mod. cycle 3 = 0.300, Contrast = 0.830, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.830, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.828, Connect. = 0.772 for dens.mod. cycle 6 = 0.300, Contrast = 0.825, Connect. = 0.774 for dens.mod. cycle 7 = 0.300, Contrast = 0.822, Connect. = 0.776 for dens.mod. cycle 8 = 0.300, Contrast = 0.819, Connect. = 0.777 for dens.mod. cycle 9 = 0.300, Contrast = 0.816, Connect. = 0.778 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1539 peaks > 0.5 sigma used to seed fragment search Space for about 323 unique residues taking solvent into account 156 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 17 15.084 2.089 0.305 0.887 1.000 0.938 CA 0.998 B: 24 16.311 2.175 0.275 0.400 0.957 0.435 CA 1.425 C: 18 16.380 2.299 0.360 0.433 0.882 0.471 CA 1.543 9 residues pruned to eliminate duplicates D: 41 18.174 2.208 0.278 0.617 0.725 0.325 CA 1.257 14 residues pruned to eliminate duplicates E: 48 25.093 2.267 0.370 0.616 0.851 0.404 CA 1.241 44 residues pruned to eliminate duplicates F: 23 31.626 2.248 0.641 0.843 0.955 0.409 CA 1.426 23 residues pruned to eliminate duplicates G: 11 6.807 1.925 0.021 0.829 0.800 0.600 CA 1.030 H: 25 19.397 2.158 0.365 0.788 0.792 0.500 CA 1.318 25 residues pruned to eliminate duplicates I: 53 25.688 2.214 0.225 0.586 0.923 0.596 CA 1.310 52 residues pruned to eliminate duplicates J: 27 14.463 2.212 0.307 0.418 0.769 0.462 CA 1.390 27 residues pruned to eliminate duplicates K: 7 7.506 2.209 0.013 0.576 0.833 0.333 N 1.528 7 residues pruned to eliminate duplicates L: 19 13.492 2.179 0.311 0.436 0.833 0.500 CA 1.427 19 residues pruned to eliminate duplicates M: 17 13.355 2.172 0.110 0.895 0.938 0.875 CA 1.059 17 residues pruned to eliminate duplicates N: 25 22.544 2.252 0.385 0.836 0.917 0.583 CA 1.205 25 residues pruned to eliminate duplicates O: 35 17.293 2.236 0.280 0.385 0.824 0.441 CA 1.422 35 residues pruned to eliminate duplicates P: 9 8.670 2.063 0.858 0.865 1.000 0.750 CB 0.586 9 residues pruned to eliminate duplicates Q: 17 18.448 2.218 0.663 0.808 0.750 0.438 CA 1.274 17 residues pruned to eliminate duplicates R: 10 14.862 2.135 0.540 0.863 1.000 0.889 CB 1.106 10 residues pruned to eliminate duplicates S: 66 25.728 2.206 0.180 0.554 0.831 0.415 CA 1.400 66 residues pruned to eliminate duplicates T: 35 19.810 2.292 0.278 0.449 0.824 0.412 CA 1.484 35 residues pruned to eliminate duplicates U: 22 14.420 2.245 0.285 0.344 0.857 0.381 CA 1.508 22 residues pruned to eliminate duplicates V: 18 10.827 2.216 0.230 0.388 0.882 0.529 CA 1.229 18 residues pruned to eliminate duplicates W: 26 23.123 2.184 0.277 0.873 1.000 0.800 CA 1.208 26 residues pruned to eliminate duplicates X: 8 11.648 2.197 0.601 0.640 0.714 0.571 CA 1.538 8 residues pruned to eliminate duplicates Y: 19 11.503 2.085 0.226 0.490 0.722 0.556 N 1.483 19 residues pruned to eliminate duplicates Z: 22 29.137 2.293 0.512 0.877 1.000 0.619 CA 1.332 22 residues pruned to eliminate duplicates Z: 75 27.626 2.273 0.217 0.634 0.851 0.459 CA 1.203 58 residues pruned to eliminate duplicates Z: 6 7.524 2.167 0.461 0.727 0.800 0.600 CB 1.083 6 residues pruned to eliminate duplicates Z: 7 5.699 1.983 0.070 0.698 0.833 0.667 CA 1.098 7 residues pruned to eliminate duplicates Z: 17 8.975 1.980 0.112 0.593 0.812 0.562 CA 1.147 17 residues pruned to eliminate duplicates Z: 21 21.132 2.180 0.513 0.727 0.950 0.500 CA 1.229 23 residues pruned to eliminate duplicates Z: 43 29.316 2.250 0.300 0.684 0.881 0.548 CA 1.483 43 residues pruned to eliminate duplicates Z: 16 10.847 2.079 0.138 0.808 0.867 0.733 CA 1.045 16 residues pruned to eliminate duplicates Z: 26 17.504 2.180 0.297 0.829 0.840 0.640 CA 1.109 26 residues pruned to eliminate duplicates Z: 80 31.249 2.268 0.275 0.591 0.861 0.380 CA 1.294 80 residues pruned to eliminate duplicates Z: 25 17.423 2.234 0.272 0.876 0.833 0.625 CA 1.092 25 residues pruned to eliminate duplicates Z: 18 14.691 2.243 0.146 0.629 0.882 0.471 CA 1.391 18 residues pruned to eliminate duplicates Z: 25 19.252 2.201 0.246 0.842 0.833 0.542 CA 1.281 25 residues pruned to eliminate duplicates Z: 18 9.712 2.196 0.094 0.418 1.000 0.529 CA 1.068 18 residues pruned to eliminate duplicates Z: 7 3.565 1.657 0.060 0.363 0.667 0.333 N 1.441 Z: 15 13.523 2.192 0.075 0.888 1.000 0.857 CA 1.105 15 residues pruned to eliminate duplicates Z: 16 14.942 2.103 0.478 0.777 0.867 0.467 CA 1.122 16 residues pruned to eliminate duplicates Z: 31 22.060 2.358 0.328 0.482 0.900 0.567 CA 1.455 31 residues pruned to eliminate duplicates Z: 75 30.522 2.246 0.278 0.573 0.865 0.486 CA 1.332 75 residues pruned to eliminate duplicates Z: 45 30.315 2.267 0.297 0.665 0.955 0.432 CA 1.398 45 residues pruned to eliminate duplicates Z: 83 31.720 2.284 0.214 0.518 0.890 0.390 CA 1.394 83 residues pruned to eliminate duplicates Z: 63 29.988 2.269 0.192 0.576 0.935 0.484 CA 1.398 63 residues pruned to eliminate duplicates Z: 6 3.579 1.881 0.000 0.727 0.800 0.600 CA 0.867 6 residues pruned to eliminate duplicates Z: 26 19.021 2.228 0.406 0.823 0.720 0.520 CA 1.275 26 residues pruned to eliminate duplicates Z: 16 11.375 2.113 0.032 0.530 0.933 0.467 CA 1.401 16 residues pruned to eliminate duplicates Z: 32 18.962 2.259 0.150 0.515 0.806 0.613 CA 1.601 32 residues pruned to eliminate duplicates Z: 10 11.257 2.111 0.254 0.869 0.889 0.667 CA 1.165 10 residues pruned to eliminate duplicates Z: 20 20.566 2.149 0.570 0.882 0.895 0.684 CA 1.131 20 residues pruned to eliminate duplicates Z: 12 17.137 2.083 0.676 0.842 1.000 0.364 CA 1.103 12 residues pruned to eliminate duplicates Z: 16 17.625 2.165 0.304 0.901 0.867 0.667 CA 1.327 16 residues pruned to eliminate duplicates Z: 17 11.470 2.108 0.270 0.399 0.750 0.438 N 1.589 17 residues pruned to eliminate duplicates Z: 14 6.833 2.029 0.029 0.552 0.769 0.385 CA 1.122 14 residues pruned to eliminate duplicates Z: 29 16.831 2.043 0.297 0.632 0.893 0.500 CA 1.188 29 residues pruned to eliminate duplicates Z: 25 15.286 2.086 0.271 0.760 0.792 0.542 CA 1.179 25 residues pruned to eliminate duplicates Z: 16 8.250 2.183 0.007 0.354 0.867 0.467 CA 1.309 16 residues pruned to eliminate duplicates Z: 20 18.479 2.087 0.383 0.881 0.842 0.526 CA 1.263 20 residues pruned to eliminate duplicates Z: 11 12.991 2.178 0.342 0.855 0.800 0.600 CA 1.297 11 residues pruned to eliminate duplicates Z: 18 15.616 2.185 0.268 0.481 0.941 0.588 CA 1.481 18 residues pruned to eliminate duplicates Z: 91 29.357 2.286 0.200 0.578 0.878 0.433 CA 1.192 91 residues pruned to eliminate duplicates Z: 6 7.647 1.864 0.758 0.816 1.000 1.000 CA 0.793 6 residues pruned to eliminate duplicates Z: 6 4.701 2.126 -0.053 0.576 1.000 0.400 CB 0.970 6 residues pruned to eliminate duplicates Z: 14 15.841 2.075 0.233 0.842 1.000 0.769 CB 1.280 14 residues pruned to eliminate duplicates Z: 10 4.626 1.958 0.380 0.717 0.778 0.444 CA 0.603 10 residues pruned to eliminate duplicates Z: 14 14.008 2.180 0.193 0.848 0.923 0.692 CA 1.201 14 residues pruned to eliminate duplicates Z: 6 4.517 1.758 0.179 0.636 0.800 0.400 CB 1.072 Z: 7 3.302 1.897 -0.204 0.787 1.000 0.500 CA 0.694 7 residues pruned to eliminate duplicates Z: 17 8.983 1.937 0.341 0.337 0.812 0.250 CA 1.272 17 residues pruned to eliminate duplicates Z: 49 26.325 2.271 0.303 0.614 0.938 0.458 CA 1.230 49 residues pruned to eliminate duplicates Z: 29 16.637 2.147 0.288 0.461 0.893 0.607 CA 1.325 29 residues pruned to eliminate duplicates 6 1.514 1.140 0.123 0.318 0.800 0.400 O 0.809 ? 6 0.780 1.264 0.150 0.556 0.400 0.400 CB 0.568 ? Using tripeptides from previous cycle as seeds Z: 6 3.662 2.157 0.165 0.273 0.800 0.600 CB 1.053 6 residues pruned to eliminate duplicates Z: 18 14.856 2.331 0.326 0.449 0.824 0.529 CA 1.491 18 residues pruned to eliminate duplicates Z: 19 13.598 2.214 0.325 0.435 0.889 0.500 CA 1.314 19 residues pruned to eliminate duplicates Z: 20 13.966 2.256 0.328 0.360 0.895 0.526 CA 1.390 20 residues pruned to eliminate duplicates Z: 32 21.697 2.340 0.336 0.436 0.871 0.452 CA 1.529 32 residues pruned to eliminate duplicates Z: 17 13.502 2.391 0.341 0.480 0.875 0.500 CA 1.228 17 residues pruned to eliminate duplicates Z: 25 12.730 2.297 0.228 0.383 0.750 0.333 CA 1.391 25 residues pruned to eliminate duplicates Z: 32 20.376 2.327 0.355 0.454 0.806 0.516 CA 1.509 40 residues pruned to eliminate duplicates Z: 6 4.450 1.897 0.329 0.292 0.800 0.600 CA 1.245 6 residues pruned to eliminate duplicates Z: 34 21.454 2.349 0.338 0.424 0.879 0.424 CA 1.463 32 residues pruned to eliminate duplicates Z: 6 4.412 1.557 0.981 0.187 0.800 0.000 CA 1.165 6 residues pruned to eliminate duplicates Z: 33 22.428 2.336 0.306 0.459 0.906 0.531 CA 1.495 33 residues pruned to eliminate duplicates Z: 32 22.247 2.403 0.360 0.428 0.871 0.484 CA 1.513 32 residues pruned to eliminate duplicates Z: 81 32.711 2.304 0.211 0.510 0.900 0.425 CA 1.441 81 residues pruned to eliminate duplicates Z: 11 12.084 2.364 0.433 0.458 0.700 0.300 CA 1.683 11 residues pruned to eliminate duplicates Z: 26 17.480 2.212 0.214 0.391 0.880 0.520 N 1.660 26 residues pruned to eliminate duplicates Z: 18 17.440 2.178 0.367 0.483 0.941 0.471 CA 1.536 18 residues pruned to eliminate duplicates Z: 17 16.677 2.204 0.214 0.498 1.000 0.562 N 1.561 17 residues pruned to eliminate duplicates Z: 34 20.753 2.225 0.217 0.487 0.909 0.485 CA 1.487 34 residues pruned to eliminate duplicates Z: 18 16.661 2.012 0.214 0.512 1.000 0.529 N 1.634 18 residues pruned to eliminate duplicates Z: 18 13.025 2.270 0.252 0.374 0.882 0.353 CA 1.441 18 residues pruned to eliminate duplicates Z: 26 14.735 2.203 0.120 0.379 0.920 0.400 CA 1.478 26 residues pruned to eliminate duplicates Z: 44 17.658 2.263 0.181 0.336 0.860 0.349 CA 1.401 44 residues pruned to eliminate duplicates Z: 17 16.345 2.089 0.315 0.505 0.938 0.688 N 1.578 17 residues pruned to eliminate duplicates Z: 23 13.529 2.279 0.083 0.361 0.909 0.455 CA 1.492 23 residues pruned to eliminate duplicates Z: 20 8.492 2.216 0.028 0.338 0.737 0.368 CA 1.384 20 residues pruned to eliminate duplicates Z: 18 8.701 2.240 0.147 0.194 0.882 0.471 CA 1.341 18 residues pruned to eliminate duplicates Z: 47 23.346 2.360 0.281 0.416 0.848 0.478 CA 1.465 47 residues pruned to eliminate duplicates Z: 87 24.459 2.202 0.218 0.480 0.814 0.384 CA 1.233 87 residues pruned to eliminate duplicates Z: 82 33.840 2.286 0.270 0.532 0.901 0.420 CA 1.393 82 residues pruned to eliminate duplicates Z: 27 18.254 2.208 0.191 0.386 0.923 0.500 CB 1.665 27 residues pruned to eliminate duplicates Z: 27 15.874 2.270 0.210 0.364 0.962 0.346 CA 1.365 27 residues pruned to eliminate duplicates Z: 43 22.690 2.209 0.242 0.618 0.905 0.476 CA 1.262 43 residues pruned to eliminate duplicates Z: 52 24.252 2.281 0.250 0.518 0.824 0.431 CA 1.421 52 residues pruned to eliminate duplicates Z: 83 32.289 2.291 0.291 0.525 0.890 0.415 CA 1.321 83 residues pruned to eliminate duplicates Z: 55 28.837 2.273 0.294 0.581 0.852 0.444 CA 1.449 55 residues pruned to eliminate duplicates Z: 65 29.789 2.293 0.198 0.552 0.922 0.375 CA 1.398 65 residues pruned to eliminate duplicates Z: 49 23.721 2.338 0.325 0.382 0.854 0.312 CA 1.467 49 residues pruned to eliminate duplicates Z: 91 30.853 2.275 0.153 0.566 0.867 0.444 CA 1.342 91 residues pruned to eliminate duplicates Z: 46 28.679 2.295 0.313 0.626 0.956 0.378 CA 1.318 46 residues pruned to eliminate duplicates Z: 59 27.346 2.263 0.255 0.548 0.897 0.466 CA 1.346 59 residues pruned to eliminate duplicates Z: 51 25.228 2.250 0.331 0.552 0.840 0.360 CA 1.348 51 residues pruned to eliminate duplicates Z: 42 23.892 2.249 0.195 0.612 0.854 0.390 CA 1.463 42 residues pruned to eliminate duplicates Z: 83 33.609 2.309 0.289 0.504 0.878 0.378 CA 1.415 83 residues pruned to eliminate duplicates Z: 26 19.572 2.174 0.206 0.660 0.960 0.520 CA 1.341 26 residues pruned to eliminate duplicates Z: 56 26.112 2.220 0.312 0.581 0.818 0.455 CA 1.366 56 residues pruned to eliminate duplicates Z: 69 28.199 2.226 0.288 0.514 0.853 0.426 CA 1.379 69 residues pruned to eliminate duplicates Z: 44 23.024 2.168 0.252 0.616 0.837 0.372 CA 1.385 44 residues pruned to eliminate duplicates Z: 94 34.061 2.278 0.240 0.585 0.882 0.505 CA 1.307 94 residues pruned to eliminate duplicates Z: 69 31.538 2.265 0.273 0.647 0.941 0.544 CA 1.229 67 residues pruned to eliminate duplicates Z: 24 24.332 2.142 0.495 0.806 0.957 0.565 CA 1.268 24 residues pruned to eliminate duplicates Z: 88 34.719 2.319 0.283 0.519 0.908 0.425 CA 1.352 88 residues pruned to eliminate duplicates Z: 50 23.731 2.285 0.160 0.577 0.837 0.408 CA 1.420 50 residues pruned to eliminate duplicates Z: 46 27.144 2.286 0.389 0.633 0.889 0.422 CA 1.266 46 residues pruned to eliminate duplicates Z: 87 33.565 2.308 0.288 0.553 0.849 0.453 CA 1.361 87 residues pruned to eliminate duplicates Z: 86 32.085 2.259 0.253 0.609 0.859 0.424 CA 1.291 86 residues pruned to eliminate duplicates Z: 43 26.406 2.290 0.365 0.655 0.905 0.429 CA 1.247 43 residues pruned to eliminate duplicates Z: 58 29.822 2.297 0.303 0.587 0.877 0.456 CA 1.384 58 residues pruned to eliminate duplicates Z: 58 27.206 2.300 0.286 0.554 0.807 0.333 CA 1.432 58 residues pruned to eliminate duplicates Z: 16 12.907 2.289 0.098 0.443 1.000 0.333 CA 1.406 16 residues pruned to eliminate duplicates Z: 21 11.330 2.302 0.052 0.389 0.900 0.400 CA 1.307 21 residues pruned to eliminate duplicates Z: 46 19.446 2.259 0.072 0.550 0.933 0.467 CA 1.222 46 residues pruned to eliminate duplicates Z: 53 24.263 2.289 0.276 0.599 0.865 0.442 CA 1.212 53 residues pruned to eliminate duplicates Z: 29 19.470 2.185 0.383 0.660 0.821 0.357 CA 1.277 29 residues pruned to eliminate duplicates Z: 84 29.188 2.287 0.255 0.490 0.867 0.434 CA 1.299 84 residues pruned to eliminate duplicates Z: 20 12.746 2.270 0.134 0.516 0.895 0.421 CA 1.250 20 residues pruned to eliminate duplicates Z: 77 28.182 2.214 0.306 0.504 0.816 0.355 CA 1.365 77 residues pruned to eliminate duplicates Z: 16 12.482 2.290 0.265 0.462 1.000 0.467 CA 1.155 16 residues pruned to eliminate duplicates Z: 18 8.283 2.117 0.105 0.302 0.765 0.294 CA 1.400 18 residues pruned to eliminate duplicates Z: 24 11.957 2.222 0.114 0.469 0.913 0.435 CA 1.138 24 residues pruned to eliminate duplicates Z: 27 11.935 2.098 0.260 0.483 0.808 0.385 CA 1.115 27 residues pruned to eliminate duplicates Z: 72 27.348 2.259 0.297 0.558 0.789 0.394 CA 1.328 72 residues pruned to eliminate duplicates Z: 39 19.076 2.199 0.271 0.572 0.842 0.342 CA 1.227 39 residues pruned to eliminate duplicates Z: 7 4.410 2.164 0.123 0.232 0.833 0.333 CA 1.214 7 residues pruned to eliminate duplicates Z: 24 9.877 2.260 -0.171 0.450 0.957 0.478 CA 1.210 24 residues pruned to eliminate duplicates Z: 33 18.262 2.214 0.123 0.605 0.938 0.594 CA 1.253 30 residues pruned to eliminate duplicates Z: 7 5.383 1.952 -0.104 0.836 1.000 0.167 CA 0.940 7 residues pruned to eliminate duplicates Z: 26 12.116 2.235 0.091 0.560 0.920 0.480 CA 1.019 26 residues pruned to eliminate duplicates Z: 8 8.213 2.174 0.177 0.661 0.857 0.286 CA 1.219 8 residues pruned to eliminate duplicates Z: 93 32.868 2.254 0.278 0.549 0.870 0.478 CA 1.304 93 residues pruned to eliminate duplicates Z: 37 18.398 2.232 0.252 0.535 0.833 0.333 CA 1.272 37 residues pruned to eliminate duplicates Z: 26 15.591 2.234 0.179 0.576 0.880 0.560 CA 1.251 26 residues pruned to eliminate duplicates Z: 65 26.565 2.274 0.193 0.603 0.891 0.422 CA 1.246 65 residues pruned to eliminate duplicates Z: 26 19.629 2.210 0.366 0.626 0.960 0.560 CA 1.203 27 residues pruned to eliminate duplicates Z: 15 12.962 1.954 0.485 0.851 1.000 0.643 CA 0.884 15 residues pruned to eliminate duplicates Z: 25 19.446 2.297 0.285 0.742 0.917 0.542 CA 1.181 25 residues pruned to eliminate duplicates Z: 39 21.773 2.272 0.199 0.547 0.947 0.474 CA 1.308 38 residues pruned to eliminate duplicates Z: 18 14.159 2.165 0.382 0.839 0.824 0.471 CA 1.041 18 residues pruned to eliminate duplicates Z: 25 17.667 2.295 0.288 0.627 0.917 0.458 CA 1.181 25 residues pruned to eliminate duplicates Z: 25 18.367 2.269 0.322 0.595 0.875 0.458 CA 1.305 25 residues pruned to eliminate duplicates Z: 23 15.444 2.265 0.244 0.565 0.818 0.455 CA 1.341 23 residues pruned to eliminate duplicates Z: 23 22.791 2.283 0.553 0.644 0.864 0.318 CA 1.387 23 residues pruned to eliminate duplicates Z: 110 38.371 2.303 0.294 0.547 0.881 0.431 CA 1.337 110 residues pruned to eliminate duplicates Z: 21 21.565 2.281 0.496 0.617 0.900 0.350 CA 1.406 21 residues pruned to eliminate duplicates Z: 29 19.835 2.225 0.403 0.693 0.821 0.321 CA 1.226 29 residues pruned to eliminate duplicates Z: 24 14.342 2.157 0.189 0.526 0.870 0.304 CA 1.307 24 residues pruned to eliminate duplicates Z: 23 17.808 2.235 0.463 0.560 0.818 0.227 CA 1.339 23 residues pruned to eliminate duplicates Z: 26 17.602 2.192 0.472 0.532 0.800 0.280 CA 1.322 26 residues pruned to eliminate duplicates Z: 19 15.974 2.218 0.510 0.511 0.778 0.333 CA 1.430 19 residues pruned to eliminate duplicates Z: 25 19.865 2.245 0.385 0.590 0.833 0.333 CA 1.436 25 residues pruned to eliminate duplicates Z: 21 15.947 2.232 0.398 0.565 0.900 0.350 CA 1.192 21 residues pruned to eliminate duplicates Z: 22 17.071 2.168 0.434 0.588 0.857 0.286 CA 1.285 23 residues pruned to eliminate duplicates 110 residues left after pruning, divided into chains as follows: A: 110 CC for partial structure against native data = 12.63 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.688, Connect. = 0.732 for dens.mod. cycle 1 = 0.300, Contrast = 0.728, Connect. = 0.734 for dens.mod. cycle 2 = 0.300, Contrast = 0.834, Connect. = 0.767 for dens.mod. cycle 3 = 0.300, Contrast = 0.838, Connect. = 0.768 for dens.mod. cycle 4 = 0.300, Contrast = 0.838, Connect. = 0.769 for dens.mod. cycle 5 = 0.300, Contrast = 0.834, Connect. = 0.770 for dens.mod. cycle 6 = 0.300, Contrast = 0.832, Connect. = 0.772 for dens.mod. cycle 7 = 0.300, Contrast = 0.830, Connect. = 0.773 for dens.mod. cycle 8 = 0.300, Contrast = 0.827, Connect. = 0.775 for dens.mod. cycle 9 TimeTaking 344.75