++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ + SHELXE - PHASING AND DENSITY MODIFICATION - Version 2019/1 + + Copyright (c) George M. Sheldrick and Isabel Uson 2001-19 + + Started at 23:47:59 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: ./1vky-3.0-parrot-noncs/1vky-3.0-parrot-noncs.phi -a -n -t20 Cell and symmetry only from ./1vky-3.0-parrot-noncs/1vky-3.0-parrot-noncs.ins Phases from ./1vky-3.0-parrot-noncs/1vky-3.0-parrot-noncs.phi Native data from ./1vky-3.0-parrot-noncs/1vky-3.0-parrot-noncs.hkl Listing output to ./1vky-3.0-parrot-noncs/1vky-3.0-parrot-noncs.lst Phases output to ./1vky-3.0-parrot-noncs/1vky-3.0-parrot-noncs.phs Poly-Ala trace output to ./1vky-3.0-parrot-noncs/1vky-3.0-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: I 2 2 2 Allowed origin shift code: 15 19666 Reflections read from file ./1vky-3.0-parrot-noncs/1vky-3.0-parrot-noncs.phi 19666 Reflections read from file ./1vky-3.0-parrot-noncs/1vky-3.0-parrot-noncs.hkl 19666 Unique data, highest resolution = 3.000 Angstroms Anisotropic scaling: intensities multiplied by -0.000262h^2 +0.000072k^2 +0.000217l^2 +0.000000kl +0.000000hl +0.000000hk 47 Reflections with d > 3.200 and 0 in range 3.200 > d > 3.000 added Density sharpening factor set to 0.00 Fourier grid = 128 x 128 x 33 0.000 <= z <= 0.250 92 Point spherical net set up with radius 2.42A 16 Extra Fourier layers will be generated <|E^2-1|> = 0.673 = 0.300, Contrast = 0.421, Connect. = 0.603 for dens.mod. cycle 1 = 0.300, Contrast = 0.567, Connect. = 0.649 for dens.mod. cycle 2 = 0.300, Contrast = 0.686, Connect. = 0.676 for dens.mod. cycle 3 = 0.300, Contrast = 0.725, Connect. = 0.688 for dens.mod. cycle 4 = 0.300, Contrast = 0.747, Connect. = 0.694 for dens.mod. cycle 5 = 0.300, Contrast = 0.763, Connect. = 0.700 for dens.mod. cycle 6 = 0.300, Contrast = 0.776, Connect. = 0.704 for dens.mod. cycle 7 = 0.300, Contrast = 0.786, Connect. = 0.707 for dens.mod. cycle 8 = 0.300, Contrast = 0.793, Connect. = 0.709 for dens.mod. cycle 9 = 0.300, Contrast = 0.799, Connect. = 0.711 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1498 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 417 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 6 2.047 1.537 0.254 0.278 0.600 0.400 O 1.017 B: 6 3.779 1.624 0.146 0.384 0.800 0.600 CB 1.284 C: 14 14.521 1.706 0.607 0.825 0.923 0.692 CB 1.201 D: 6 8.492 1.622 0.809 0.664 0.800 0.400 CB 1.390 E: 23 11.396 1.708 0.386 0.447 0.773 0.500 CB 1.403 F: 6 4.994 1.531 0.558 0.776 1.000 0.800 N 0.734 G: 9 6.921 1.668 0.263 0.564 0.875 0.500 CB 1.247 H: 10 5.008 1.666 0.357 0.474 0.667 0.556 O 1.136 I: 6 2.018 1.371 0.210 0.419 0.800 0.600 CB 0.740 J: 10 7.615 1.469 0.886 0.834 0.778 0.444 CB 0.882 4 residues pruned to eliminate duplicates K: 13 2.709 1.638 0.632 0.279 0.667 0.583 CB 0.564 L: 6 6.897 1.889 0.543 0.408 0.800 0.800 O 1.457 M: 8 2.598 1.509 0.457 0.322 0.714 0.571 CB 0.760 N: 6 3.887 1.691 0.062 0.485 0.800 0.400 N 1.229 O: 10 4.967 1.786 0.595 0.218 0.778 0.667 CB 1.042 6 residues pruned to eliminate duplicates P: 9 4.356 1.444 0.345 0.621 0.750 0.750 CB 0.943 7 residues pruned to eliminate duplicates Q: 15 6.202 1.610 0.426 0.297 0.786 0.286 N 1.153 R: 12 15.283 1.710 1.029 0.763 0.818 0.727 CB 1.285 12 residues pruned to eliminate duplicates S: 6 7.603 1.841 0.134 0.807 1.000 0.800 CB 1.247 8 residues pruned to eliminate duplicates T: 7 3.735 1.673 0.150 0.532 0.667 0.667 O 1.151 7 residues pruned to eliminate duplicates U: 7 8.249 1.559 0.681 0.724 0.833 0.833 CB 1.259 V: 6 4.141 1.457 0.565 0.600 0.800 0.600 CB 0.923 W: 9 3.850 1.708 -0.028 0.252 0.750 0.375 CB 1.454 X: 13 16.908 1.704 0.724 0.836 0.917 0.750 CB 1.357 12 residues pruned to eliminate duplicates Y: 6 2.261 1.769 -0.109 0.465 0.600 0.600 CB 1.107 4 residues pruned to eliminate duplicates Z: 6 3.046 1.413 0.182 0.364 0.800 0.800 N 1.180 Z: 7 4.011 1.466 0.644 0.242 1.000 0.833 CB 0.916 6 residues pruned to eliminate duplicates Z: 8 5.054 1.724 0.219 0.437 0.857 0.429 O 1.132 10 residues pruned to eliminate duplicates Z: 11 4.079 1.566 0.384 0.420 0.900 0.400 CB 0.718 Z: 12 3.356 1.469 0.012 0.208 0.818 0.364 N 1.175 Z: 6 5.299 1.782 0.175 0.556 0.800 0.400 CB 1.340 Z: 8 2.847 1.429 0.130 0.245 0.857 0.714 N 1.044 Z: 10 15.626 1.861 0.718 0.866 0.889 0.889 O 1.341 8 residues pruned to eliminate duplicates Z: 10 3.798 1.572 0.039 0.448 0.667 0.444 N 1.227 Z: 6 3.247 1.320 0.179 0.672 0.800 0.600 O 0.995 6 residues pruned to eliminate duplicates Z: 9 13.337 1.841 0.596 0.810 0.875 0.750 O 1.400 9 residues pruned to eliminate duplicates Z: 19 9.539 1.605 0.521 0.368 0.833 0.389 CB 1.274 19 residues pruned to eliminate duplicates Z: 12 12.424 1.578 0.737 0.848 0.818 0.727 O 1.239 Z: 6 3.513 1.655 0.719 0.457 0.800 0.600 CB 0.721 Z: 7 3.174 1.449 0.222 0.346 0.833 0.500 O 1.037 Z: 9 3.508 1.392 0.125 0.350 0.875 0.625 CB 1.065 Z: 7 7.019 1.702 0.568 0.571 1.000 0.500 CB 1.003 3 residues pruned to eliminate duplicates Z: 7 3.392 1.558 0.792 0.287 0.500 0.333 O 1.260 Z: 6 4.562 1.566 0.260 0.293 1.000 0.600 O 1.303 6 0.140 1.442 1.019 0.590 0.600 0.600 CB 0.033 ? Z: 8 3.668 1.476 0.308 0.338 0.714 0.286 O 1.199 Z: 6 6.720 1.483 0.679 0.733 1.000 0.600 O 0.978 Z: 7 6.026 1.624 0.475 0.499 0.833 0.667 N 1.234 Z: 8 3.959 1.855 0.207 0.356 0.714 0.571 CB 1.093 8 residues pruned to eliminate duplicates Z: 10 4.166 1.483 0.499 0.340 0.667 0.556 N 1.115 Z: 6 2.601 1.703 0.210 0.292 0.600 0.400 N 1.187 Z: 8 3.062 1.598 0.428 0.333 0.571 0.286 CB 1.066 Z: 6 4.381 1.310 0.647 0.786 0.800 0.600 CB 0.883 Z: 7 2.607 1.134 0.651 0.317 0.833 0.500 CB 0.835 Z: 8 2.106 1.461 0.541 0.316 0.571 0.286 CB 0.758 Z: 6 2.334 1.633 0.048 0.456 0.600 0.400 CB 1.064 Z: 11 3.501 1.562 0.352 0.270 0.700 0.500 CB 0.973 Z: 12 5.767 1.685 0.192 0.275 0.818 0.545 O 1.366 8 residues pruned to eliminate duplicates Z: 6 3.392 1.634 0.141 0.514 0.600 0.600 CB 1.336 6 residues pruned to eliminate duplicates Z: 8 5.855 1.418 1.139 0.716 0.857 0.714 CB 0.700 13 residues pruned to eliminate duplicates Z: 8 4.164 1.579 0.280 0.498 0.714 0.571 CB 1.092 Z: 7 6.332 1.523 0.703 0.815 0.833 0.500 CB 0.910 6 1.827 1.312 0.802 0.465 0.800 0.400 CB 0.448 ? Z: 10 5.348 1.612 0.241 0.798 0.556 0.444 CB 1.236 10 residues pruned to eliminate duplicates Z: 9 6.476 1.505 0.781 0.681 0.750 0.625 CB 0.965 9 residues pruned to eliminate duplicates Z: 8 3.342 1.598 -0.129 0.293 0.857 0.429 CB 1.336 Z: 11 6.440 1.632 0.565 0.321 0.800 0.600 O 1.213 Z: 8 6.210 1.565 0.694 0.766 0.571 0.571 CB 1.224 6 residues pruned to eliminate duplicates Z: 6 5.883 1.569 0.481 0.662 1.000 0.800 N 0.974 6 residues pruned to eliminate duplicates Z: 10 8.078 1.658 0.436 0.446 0.889 0.667 O 1.344 Z: 10 7.524 1.574 0.768 0.539 0.667 0.444 N 1.300 7 residues pruned to eliminate duplicates Z: 10 3.374 1.501 0.422 0.243 0.667 0.333 CB 1.063 Z: 13 15.512 1.770 0.750 0.785 0.750 0.417 N 1.500 13 residues pruned to eliminate duplicates Z: 9 2.879 1.699 0.154 0.274 0.750 0.250 CB 0.894 Z: 14 18.527 1.693 1.025 0.851 0.846 0.462 CB 1.311 14 residues pruned to eliminate duplicates Z: 6 5.566 1.595 0.651 0.744 0.800 0.400 CB 0.950 Z: 6 2.479 1.508 0.467 0.190 0.600 0.400 N 1.211 Z: 8 2.850 1.391 0.315 0.264 0.714 0.286 CB 1.079 Z: 7 2.087 1.560 0.433 0.083 0.500 0.333 N 1.307 Z: 9 3.858 1.610 0.827 0.233 0.500 0.375 O 1.265 Z: 11 3.218 1.436 -0.043 0.391 0.800 0.300 N 1.039 Z: 6 2.453 1.661 0.226 0.257 0.600 0.400 O 1.186 Z: 7 2.651 1.717 0.318 0.287 0.667 0.333 CB 0.911 7 residues pruned to eliminate duplicates Z: 18 7.587 1.619 0.353 0.389 0.824 0.529 CB 1.147 13 residues pruned to eliminate duplicates Z: 7 6.938 1.825 0.741 0.561 0.667 0.500 CB 1.260 Z: 12 5.717 1.611 0.299 0.401 0.727 0.455 CB 1.258 12 residues pruned to eliminate duplicates Z: 8 5.608 1.582 0.586 0.718 0.857 0.714 N 0.809 Z: 9 5.775 1.487 0.637 0.387 0.750 0.500 CB 1.261 Z: 6 4.713 1.381 0.604 0.623 0.800 0.600 N 1.060 Z: 10 4.419 1.490 0.387 0.370 0.778 0.444 CB 1.053 Z: 10 4.174 1.370 0.427 0.359 0.889 0.556 CB 0.932 Z: 11 7.672 1.437 0.495 0.523 1.000 0.600 CB 1.103 Z: 9 5.496 1.460 0.565 0.436 0.750 0.500 N 1.212 Z: 8 4.858 1.628 0.478 0.375 0.714 0.571 N 1.220 Z: 6 3.679 1.591 0.163 0.427 1.000 0.600 O 0.959 Z: 6 5.236 1.702 0.494 0.444 0.800 0.600 CB 1.220 6 residues pruned to eliminate duplicates Z: 6 3.246 1.467 0.726 0.587 0.800 0.600 O 0.659 3 residues pruned to eliminate duplicates Z: 7 3.045 1.713 0.126 0.248 0.667 0.500 O 1.292 Z: 14 18.616 1.735 0.710 0.901 0.923 0.615 CB 1.346 16 residues pruned to eliminate duplicates Z: 6 2.648 1.384 0.237 0.340 0.800 0.200 N 1.030 Z: 12 8.020 1.415 0.488 0.790 0.818 0.636 O 1.089 13 residues pruned to eliminate duplicates Z: 13 7.190 1.610 0.313 0.311 0.917 0.667 CB 1.321 16 residues pruned to eliminate duplicates Z: 7 3.733 1.535 0.200 0.442 0.833 0.667 N 1.054 Z: 14 7.780 1.661 0.400 0.354 0.769 0.231 CB 1.411 10 residues pruned to eliminate duplicates Z: 6 2.253 1.400 0.218 0.245 0.800 0.600 CB 0.990 Z: 8 5.898 1.469 0.761 0.691 0.857 0.429 CB 0.844 Z: 6 2.902 1.405 0.236 0.428 1.000 1.000 N 0.805 Z: 8 2.196 1.385 0.149 0.209 1.000 0.571 CB 0.735 Z: 6 2.790 1.467 0.390 0.489 0.800 0.800 CB 0.773 Z: 8 7.357 1.725 0.309 0.568 0.857 0.714 N 1.345 9 residues pruned to eliminate duplicates Z: 9 2.100 1.406 0.138 0.249 0.625 0.250 N 0.991 Z: 9 9.198 1.561 0.643 0.838 0.750 0.500 N 1.264 9 residues pruned to eliminate duplicates Z: 7 2.254 1.611 0.137 0.238 0.833 0.500 CB 0.817 Z: 6 6.891 1.543 0.213 0.773 1.000 0.600 CA 1.293 6 1.337 1.423 0.315 0.109 0.600 0.400 N 0.875 ? Z: 8 2.485 1.495 0.419 0.194 0.571 0.286 CB 1.115 Z: 12 4.650 1.504 0.401 0.314 0.727 0.273 CB 1.124 Z: 7 5.141 1.654 0.150 0.504 0.833 0.500 CB 1.320 5 residues pruned to eliminate duplicates 9 1.668 1.449 0.202 0.296 0.625 0.375 CB 0.681 ? Z: 8 5.751 1.451 0.363 0.451 1.000 0.429 CB 1.155 Z: 7 2.515 1.398 0.238 0.250 0.667 0.500 CB 1.187 247 residues left after pruning, divided into chains as follows: A: 6 B: 25 C: 9 D: 7 E: 8 F: 6 G: 6 H: 8 I: 7 J: 6 K: 11 L: 6 M: 10 N: 9 O: 18 P: 16 Q: 12 R: 18 S: 18 T: 6 U: 8 V: 12 W: 9 X: 6 CC for partial structure against native data = 15.75 % ------------------------------------------------------------------------------ Global autotracing cycle 2 = 0.300, Contrast = 0.527, Connect. = 0.587 for dens.mod. cycle 1 = 0.300, Contrast = 0.646, Connect. = 0.629 for dens.mod. cycle 2 = 0.300, Contrast = 0.740, Connect. = 0.673 for dens.mod. cycle 3 = 0.300, Contrast = 0.764, Connect. = 0.686 for dens.mod. cycle 4 = 0.300, Contrast = 0.777, Connect. = 0.692 for dens.mod. cycle 5 = 0.300, Contrast = 0.782, Connect. = 0.697 for dens.mod. cycle 6 = 0.300, Contrast = 0.785, Connect. = 0.701 for dens.mod. cycle 7 = 0.300, Contrast = 0.784, Connect. = 0.703 for dens.mod. cycle 8 = 0.300, Contrast = 0.783, Connect. = 0.705 for dens.mod. cycle 9 = 0.300, Contrast = 0.781, Connect. = 0.706 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 1059 unique residues taking solvent into account 354 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 6.002 1.965 0.257 0.271 0.636 0.455 N 1.494 B: 8 12.480 1.989 0.734 0.825 0.857 0.429 CB 1.204 C: 18 9.007 1.838 0.467 0.455 0.706 0.588 CB 1.202 D: 8 3.933 1.808 0.374 0.361 0.857 0.714 CB 0.811 E: 8 5.286 1.875 0.385 0.243 0.714 0.571 CB 1.449 F: 14 20.964 1.926 0.490 0.870 1.000 0.923 CB 1.479 10 residues pruned to eliminate duplicates G: 11 7.231 1.913 0.405 0.379 0.700 0.500 CB 1.382 20 residues pruned to eliminate duplicates H: 12 17.663 1.941 0.404 0.894 1.000 1.000 CB 1.402 12 residues pruned to eliminate duplicates I: 7 4.664 1.788 0.672 0.440 0.667 0.500 CB 1.017 J: 9 4.475 1.741 0.475 0.363 0.625 0.375 CB 1.142 K: 13 23.384 1.952 0.715 0.897 1.000 0.833 CB 1.443 13 residues pruned to eliminate duplicates L: 12 7.261 1.845 0.425 0.613 0.818 0.273 CB 0.915 12 residues pruned to eliminate duplicates M: 17 5.621 1.713 0.640 0.281 0.812 0.312 CB 0.788 N: 11 17.881 1.904 0.574 0.899 0.900 0.900 CB 1.499 O: 6 2.657 1.499 0.262 0.427 0.800 0.600 O 0.847 P: 6 3.296 1.748 0.196 0.288 0.800 0.600 CB 1.118 Q: 6 6.606 1.808 1.053 0.309 0.800 0.600 CB 1.229 R: 9 5.050 1.749 0.666 0.360 0.750 0.375 CB 0.950 S: 10 8.525 1.754 0.531 0.548 0.889 0.778 N 1.135 T: 14 16.742 1.865 0.602 0.874 0.846 0.615 CB 1.336 11 residues pruned to eliminate duplicates U: 6 4.328 1.520 0.685 0.819 0.800 0.600 O 0.716 V: 7 7.017 1.882 0.532 0.495 0.833 0.667 CB 1.198 W: 10 15.814 1.995 0.300 0.895 1.000 1.000 CB 1.457 X: 15 17.938 1.833 0.706 0.820 0.857 0.571 O 1.355 15 residues pruned to eliminate duplicates Y: 12 5.534 1.654 0.270 0.369 0.818 0.545 CB 1.118 Z: 10 3.169 1.589 0.258 0.281 0.556 0.556 O 1.218 7 residues pruned to eliminate duplicates Z: 23 11.541 1.854 0.366 0.489 0.727 0.500 CB 1.351 23 residues pruned to eliminate duplicates Z: 11 14.849 1.893 0.396 0.884 1.000 0.700 CB 1.285 16 residues pruned to eliminate duplicates Z: 10 7.403 1.756 0.806 0.838 0.889 0.667 CB 0.654 Z: 31 16.648 1.876 0.614 0.531 0.700 0.467 CB 1.390 26 residues pruned to eliminate duplicates Z: 7 6.551 2.001 0.014 0.661 0.833 0.833 O 1.362 7 residues pruned to eliminate duplicates Z: 7 5.824 1.638 0.611 0.677 1.000 0.667 CB 0.765 6 residues pruned to eliminate duplicates Z: 10 7.081 1.651 0.420 0.465 1.000 0.333 N 1.044 Z: 9 8.687 1.776 0.645 0.438 0.875 0.625 CB 1.280 Z: 6 7.631 1.714 1.177 0.482 0.800 0.600 CB 1.164 6 1.579 1.402 0.612 0.362 0.600 0.400 O 0.604 ? Z: 6 2.853 1.578 -0.168 0.628 0.800 0.800 CB 1.078 7 1.681 1.136 0.199 0.421 0.667 0.500 C 0.820 ? Z: 6 2.731 1.351 0.468 0.534 0.800 0.600 CB 0.744 Z: 14 13.806 1.834 0.736 0.762 0.846 0.538 CB 1.127 27 residues pruned to eliminate duplicates Z: 8 4.046 1.681 0.099 0.446 0.714 0.571 CB 1.225 Z: 12 15.429 1.871 0.918 0.659 0.818 0.545 N 1.367 12 residues pruned to eliminate duplicates Z: 8 4.180 1.501 0.130 0.486 0.857 0.571 O 1.102 Z: 12 15.875 1.855 0.549 0.829 0.909 0.455 CB 1.379 12 residues pruned to eliminate duplicates Z: 7 9.559 1.870 0.445 0.553 0.833 0.500 CB 1.646 7 residues pruned to eliminate duplicates Z: 9 8.966 1.786 0.544 0.593 0.875 0.500 CB 1.202 Z: 11 7.836 1.690 0.609 0.484 0.700 0.500 CB 1.323 Z: 7 7.764 1.769 0.814 0.750 1.000 0.500 CB 0.790 Z: 7 11.701 1.860 0.487 0.550 1.000 0.833 CB 1.645 Z: 6 2.002 1.084 0.080 0.484 1.000 0.600 N 0.777 Z: 9 2.838 1.696 0.426 0.465 0.625 0.375 CB 0.688 Z: 6 3.314 1.727 0.976 0.530 0.400 0.400 CB 1.055 6 residues pruned to eliminate duplicates Z: 8 4.669 1.704 0.238 0.439 0.857 0.429 CB 1.039 Z: 7 3.488 1.627 0.259 0.353 0.667 0.333 CB 1.222 Z: 9 3.041 1.696 0.148 0.203 0.625 0.125 N 1.257 Z: 10 7.892 1.247 0.449 0.899 1.000 1.000 CB 1.041 Z: 7 2.672 1.645 -0.002 0.315 0.833 0.500 CB 0.979 Z: 9 4.358 1.440 0.631 0.369 0.875 0.375 N 0.862 Z: 10 4.222 1.493 0.255 0.341 0.778 0.333 CB 1.147 8 residues pruned to eliminate duplicates Z: 6 3.827 1.826 -0.173 0.431 0.800 0.600 N 1.520 Z: 15 6.285 1.757 0.444 0.301 0.571 0.286 O 1.445 15 residues pruned to eliminate duplicates Z: 7 2.401 1.436 0.453 0.388 0.500 0.333 N 1.057 Z: 16 5.768 1.632 0.290 0.366 0.733 0.333 CB 1.114 Z: 12 3.629 1.473 0.290 0.380 0.909 0.455 CB 0.720 6 residues pruned to eliminate duplicates Z: 12 9.458 1.878 0.484 0.468 0.727 0.545 N 1.453 12 residues pruned to eliminate duplicates Z: 7 4.931 1.296 0.671 0.763 0.833 0.667 N 0.883 Z: 8 4.094 1.755 0.281 0.191 0.714 0.143 CB 1.394 Z: 6 2.398 1.544 0.109 0.297 0.800 0.400 O 0.982 Z: 13 5.240 1.819 0.177 0.358 0.917 0.250 CB 0.898 Z: 7 3.352 1.555 0.324 0.247 0.667 0.500 O 1.334 4 residues pruned to eliminate duplicates Z: 6 14.760 1.942 0.758 0.646 1.000 0.400 N 1.687 6 residues pruned to eliminate duplicates Z: 12 8.942 1.438 0.573 0.797 1.000 0.909 O 0.919 10 residues pruned to eliminate duplicates Z: 12 11.276 1.717 0.468 0.790 0.909 0.818 CB 1.150 12 residues pruned to eliminate duplicates Z: 6 4.209 1.637 -0.045 0.412 1.000 0.600 N 1.320 Z: 11 6.921 1.493 0.548 0.792 0.900 0.500 CB 0.815 Z: 7 4.088 1.495 0.526 0.223 0.833 0.333 N 1.213 Z: 6 4.340 1.511 0.603 0.614 1.000 0.600 CB 0.719 Z: 6 2.712 1.262 0.461 0.285 1.000 0.400 CB 0.838 7 1.797 1.307 0.207 0.410 0.667 0.333 N 0.766 ? Z: 11 4.894 1.600 0.366 0.342 0.700 0.400 N 1.202 Z: 10 4.568 1.594 0.093 0.393 0.778 0.333 CB 1.258 Z: 16 5.213 1.657 0.358 0.227 0.800 0.333 CB 1.028 Z: 7 3.715 1.514 0.154 0.400 0.833 0.333 N 1.158 Z: 7 2.636 1.403 0.553 0.240 0.667 0.500 N 1.001 Z: 11 2.639 1.363 0.506 0.223 0.700 0.500 O 0.803 Z: 8 4.454 1.628 0.298 0.354 0.714 0.286 O 1.305 6 1.558 1.283 0.249 0.493 0.600 0.600 N 0.730 ? Z: 9 4.321 1.584 0.412 0.315 0.750 0.500 O 1.118 Z: 9 5.577 1.461 0.684 0.343 0.750 0.500 N 1.268 10 residues pruned to eliminate duplicates Z: 6 2.505 1.806 0.381 0.311 0.400 0.400 CB 1.385 5 residues pruned to eliminate duplicates 6 1.551 1.302 -0.141 0.504 0.800 0.600 N 0.772 ? Z: 6 4.108 1.340 0.617 0.581 0.800 0.600 C 0.980 Z: 8 7.204 1.442 0.913 0.588 0.857 0.286 CB 1.058 6 1.852 1.576 0.122 0.290 0.600 0.600 CB 0.989 ? Z: 7 2.623 1.521 0.195 0.241 0.833 0.333 CB 0.953 7 residues pruned to eliminate duplicates Z: 8 17.050 1.853 0.982 0.892 1.000 0.714 CB 1.261 8 residues pruned to eliminate duplicates Z: 6 5.198 1.247 0.851 0.662 1.000 0.400 N 0.867 Z: 9 12.487 1.799 0.670 0.870 1.000 0.750 CB 1.072 9 residues pruned to eliminate duplicates Z: 6 2.421 1.315 0.415 0.292 0.800 0.400 CB 0.919 Z: 10 7.664 1.732 0.389 0.648 1.000 0.667 CB 0.925 Z: 6 3.962 1.348 0.819 0.455 0.800 0.600 N 0.946 6 1.470 1.120 0.443 0.470 0.800 0.800 O 0.524 ? Z: 8 2.645 1.306 0.449 0.339 0.714 0.429 CB 0.882 Using tripeptides from previous cycle as seeds Z: 14 20.190 1.877 0.772 0.888 0.923 0.923 CB 1.315 14 residues pruned to eliminate duplicates Z: 21 13.066 1.733 0.611 0.505 0.800 0.500 CB 1.302 11 residues pruned to eliminate duplicates Z: 16 19.374 1.795 0.692 0.862 0.933 0.800 O 1.296 16 residues pruned to eliminate duplicates Z: 16 20.909 1.943 0.604 0.746 0.933 0.800 O 1.490 16 residues pruned to eliminate duplicates Z: 15 15.607 1.943 0.387 0.756 0.857 0.786 CB 1.438 15 residues pruned to eliminate duplicates Z: 14 16.855 1.990 0.307 0.715 1.000 0.769 CB 1.480 14 residues pruned to eliminate duplicates Z: 16 12.892 1.942 0.431 0.521 0.867 0.600 CB 1.354 16 residues pruned to eliminate duplicates Z: 16 10.313 1.941 0.275 0.394 0.933 0.533 CB 1.289 24 residues pruned to eliminate duplicates Z: 16 11.104 1.938 0.261 0.466 0.867 0.533 CB 1.401 16 residues pruned to eliminate duplicates Z: 19 14.799 1.928 0.417 0.458 0.889 0.556 CB 1.498 19 residues pruned to eliminate duplicates Z: 19 12.208 1.938 0.452 0.377 0.833 0.500 CB 1.398 19 residues pruned to eliminate duplicates Z: 13 11.350 1.981 0.360 0.441 0.917 0.833 CB 1.409 13 residues pruned to eliminate duplicates Z: 39 13.483 1.741 0.480 0.427 0.763 0.342 CB 1.200 39 residues pruned to eliminate duplicates Z: 7 7.985 1.854 0.604 0.569 0.833 0.833 CB 1.231 7 residues pruned to eliminate duplicates Z: 12 10.329 2.044 0.416 0.372 0.818 0.455 CB 1.509 12 residues pruned to eliminate duplicates Z: 12 10.323 1.851 0.477 0.405 0.818 0.455 O 1.539 13 residues pruned to eliminate duplicates Z: 6 3.456 1.485 -0.018 0.489 1.000 1.000 CB 1.071 Z: 6 2.255 1.504 -0.112 0.498 1.000 1.000 O 0.757 Z: 6 5.191 1.769 0.360 0.458 0.800 0.200 CB 1.259 Z: 7 6.439 1.478 0.587 0.816 0.833 0.833 O 1.022 6 residues pruned to eliminate duplicates Z: 8 4.647 1.585 0.285 0.684 0.714 0.714 CB 1.020 7 residues pruned to eliminate duplicates Z: 6 3.440 1.180 0.484 0.578 1.000 0.400 N 0.815 Z: 9 10.223 1.664 0.623 0.717 0.875 0.500 CB 1.258 9 residues pruned to eliminate duplicates Z: 11 8.726 1.535 0.702 0.779 0.800 0.400 O 1.033 11 residues pruned to eliminate duplicates Z: 9 7.145 1.743 0.476 0.781 0.750 0.250 CB 1.022 9 residues pruned to eliminate duplicates Z: 8 8.264 1.918 0.474 0.277 0.857 0.286 N 1.658 Z: 7 5.979 1.629 0.294 0.635 0.833 0.833 CB 1.225 Z: 7 2.645 1.219 1.278 0.174 0.667 0.167 N 0.866 Z: 16 14.341 1.804 0.490 0.852 0.800 0.800 O 1.274 16 residues pruned to eliminate duplicates Z: 9 7.378 1.765 0.573 0.512 0.750 0.500 CB 1.238 Z: 14 16.456 1.868 0.533 0.830 0.846 0.538 O 1.416 23 residues pruned to eliminate duplicates Z: 17 14.603 1.776 0.539 0.807 0.938 0.688 CB 1.090 17 residues pruned to eliminate duplicates Z: 16 11.761 1.835 0.526 0.527 0.733 0.533 CB 1.440 16 residues pruned to eliminate duplicates Z: 14 10.515 1.759 0.518 0.543 0.846 0.462 N 1.238 14 residues pruned to eliminate duplicates Z: 9 9.343 1.973 0.506 0.694 0.625 0.125 CB 1.490 9 residues pruned to eliminate duplicates Z: 17 18.149 1.904 0.526 0.731 0.875 0.562 CB 1.450 30 residues pruned to eliminate duplicates Z: 18 13.966 1.885 0.485 0.549 0.824 0.412 CB 1.400 18 residues pruned to eliminate duplicates Z: 20 10.273 1.796 0.448 0.375 0.737 0.421 N 1.406 20 residues pruned to eliminate duplicates Z: 27 16.845 1.833 0.413 0.536 0.923 0.500 CB 1.335 27 residues pruned to eliminate duplicates Z: 11 12.375 1.924 0.400 0.697 0.900 0.400 CB 1.348 11 residues pruned to eliminate duplicates Z: 9 13.430 1.889 0.465 0.754 1.000 0.750 CB 1.368 9 residues pruned to eliminate duplicates Z: 13 15.396 1.739 0.818 0.731 0.833 0.667 O 1.370 13 residues pruned to eliminate duplicates 6 1.930 1.253 0.859 0.252 0.600 0.600 N 0.822 ? Z: 8 3.600 1.397 0.371 0.454 0.714 0.286 CB 1.043 Z: 6 3.687 1.369 0.500 0.683 0.800 0.400 O 0.848 6 residues pruned to eliminate duplicates Z: 10 5.481 1.366 0.146 0.754 1.000 0.556 O 0.931 18 residues pruned to eliminate duplicates Z: 6 3.164 1.483 0.423 0.405 0.600 0.400 CB 1.235 Z: 9 6.415 1.497 0.125 0.794 0.875 0.375 O 1.190 15 residues pruned to eliminate duplicates Z: 8 5.419 1.546 0.252 0.752 0.714 0.571 N 1.184 8 residues pruned to eliminate duplicates Z: 10 3.465 1.416 0.377 0.633 0.667 0.333 N 0.785 10 residues pruned to eliminate duplicates Z: 9 10.707 1.796 0.495 0.627 0.875 0.500 N 1.430 9 residues pruned to eliminate duplicates Z: 8 8.852 1.947 0.364 0.726 0.714 0.571 CB 1.438 8 residues pruned to eliminate duplicates Z: 9 7.589 1.588 0.820 0.532 0.750 0.500 O 1.199 9 residues pruned to eliminate duplicates Z: 13 16.694 1.905 0.475 0.870 1.000 0.917 CB 1.252 13 residues pruned to eliminate duplicates Z: 11 16.231 2.045 0.461 0.878 0.900 0.800 CB 1.384 11 residues pruned to eliminate duplicates Z: 15 15.624 1.910 0.322 0.753 0.929 0.643 CB 1.420 26 residues pruned to eliminate duplicates Z: 16 16.274 1.867 0.513 0.756 0.933 0.733 CB 1.269 16 residues pruned to eliminate duplicates Z: 8 8.356 1.723 0.673 0.676 0.857 0.571 CB 1.087 Z: 10 6.286 1.723 0.258 0.541 0.667 0.222 O 1.392 10 residues pruned to eliminate duplicates 6 1.961 1.123 0.636 0.409 1.000 0.800 N 0.525 ? 6 1.344 1.370 0.352 0.333 0.600 0.400 CB 0.649 ? Z: 6 5.742 1.747 0.740 0.727 1.000 0.600 CB 0.688 6 residues pruned to eliminate duplicates Z: 6 3.632 1.880 0.282 0.494 0.600 0.200 CB 1.130 6 residues pruned to eliminate duplicates Z: 6 7.138 1.841 0.388 0.634 0.800 0.400 CB 1.377 6 residues pruned to eliminate duplicates Z: 6 8.304 1.783 0.256 0.786 1.000 0.600 CB 1.289 7 residues pruned to eliminate duplicates Z: 6 7.956 1.809 0.440 0.736 0.800 0.800 CB 1.381 6 residues pruned to eliminate duplicates Z: 6 2.067 1.540 0.149 0.380 0.600 0.600 CB 0.990 182 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 8 D: 13 E: 7 F: 6 G: 9 H: 8 I: 9 J: 33 K: 8 L: 11 M: 7 N: 12 O: 29 P: 6 CC for partial structure against native data = 14.12 % ------------------------------------------------------------------------------ Global autotracing cycle 3 = 0.300, Contrast = 0.575, Connect. = 0.583 for dens.mod. cycle 1 = 0.300, Contrast = 0.700, Connect. = 0.632 for dens.mod. cycle 2 = 0.300, Contrast = 0.765, Connect. = 0.671 for dens.mod. cycle 3 = 0.300, Contrast = 0.771, Connect. = 0.680 for dens.mod. cycle 4 = 0.300, Contrast = 0.775, Connect. = 0.687 for dens.mod. cycle 5 = 0.300, Contrast = 0.776, Connect. = 0.690 for dens.mod. cycle 6 = 0.300, Contrast = 0.774, Connect. = 0.694 for dens.mod. cycle 7 = 0.300, Contrast = 0.772, Connect. = 0.696 for dens.mod. cycle 8 = 0.300, Contrast = 0.770, Connect. = 0.698 for dens.mod. cycle 9 = 0.300, Contrast = 0.768, Connect. = 0.700 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1565 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 318 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 30.443 2.180 0.607 0.935 1.000 1.000 CB 1.747 B: 9 6.457 1.823 0.544 0.422 0.750 0.500 CB 1.173 9 residues pruned to eliminate duplicates C: 10 6.456 1.845 0.429 0.489 0.778 0.667 N 1.061 D: 15 20.723 1.979 0.565 0.817 0.929 0.857 O 1.462 15 residues pruned to eliminate duplicates E: 14 21.984 2.074 0.779 0.861 0.923 0.846 CB 1.316 14 residues pruned to eliminate duplicates F: 13 18.030 1.975 0.761 0.885 0.833 0.667 CB 1.297 G: 8 11.681 1.877 0.857 0.683 0.714 0.429 O 1.499 H: 15 27.934 2.057 0.722 0.901 0.929 0.714 CB 1.621 15 residues pruned to eliminate duplicates I: 11 23.156 2.001 0.759 0.871 1.000 0.800 CB 1.518 8 residues pruned to eliminate duplicates J: 15 17.382 1.992 0.803 0.813 0.643 0.500 N 1.532 15 residues pruned to eliminate duplicates K: 13 27.307 2.162 0.455 0.902 1.000 1.000 CB 1.787 13 residues pruned to eliminate duplicates L: 11 7.141 2.066 0.212 0.419 0.700 0.500 CB 1.401 M: 6 5.506 1.454 0.361 0.694 1.000 0.800 O 1.043 N: 6 2.310 2.019 0.366 0.780 0.800 0.800 CB 0.366 O: 7 5.231 1.857 0.155 0.419 0.833 0.500 O 1.300 7 residues pruned to eliminate duplicates P: 8 10.427 1.682 0.530 0.781 0.857 0.571 CB 1.395 Q: 7 4.172 1.743 0.722 0.439 0.500 0.333 N 1.208 R: 7 7.009 1.800 0.651 0.630 1.000 0.833 CB 0.852 S: 7 7.230 1.705 0.442 0.869 1.000 0.667 CB 0.877 T: 10 5.133 1.916 0.396 0.293 0.556 0.444 CB 1.452 9 residues pruned to eliminate duplicates U: 6 3.788 2.026 0.268 0.102 0.800 0.400 CB 1.368 6 residues pruned to eliminate duplicates V: 12 15.249 1.855 0.313 0.858 1.000 0.818 CB 1.391 12 residues pruned to eliminate duplicates W: 6 4.821 1.221 0.783 0.789 1.000 0.400 O 0.768 X: 10 8.889 1.935 0.438 0.531 0.778 0.667 CB 1.327 10 residues pruned to eliminate duplicates Y: 11 17.698 1.922 0.727 0.858 1.000 0.900 CB 1.241 11 residues pruned to eliminate duplicates Z: 10 3.992 1.839 0.101 0.279 0.667 0.222 N 1.266 Z: 14 26.683 2.074 0.621 0.893 1.000 0.923 CB 1.581 14 residues pruned to eliminate duplicates Z: 6 2.963 1.771 -0.383 0.695 1.000 0.600 CB 1.015 Z: 11 6.840 1.785 0.425 0.548 0.800 0.500 CB 1.015 8 residues pruned to eliminate duplicates Z: 23 12.803 1.866 0.488 0.535 0.773 0.545 CB 1.229 23 residues pruned to eliminate duplicates Z: 10 3.616 1.635 0.181 0.401 0.556 0.333 O 1.247 Z: 6 2.365 1.287 0.226 0.357 0.800 0.600 N 0.978 Z: 12 8.671 1.729 0.575 0.908 1.000 0.909 CB 0.682 Z: 15 9.879 1.849 0.032 0.509 0.929 0.500 N 1.477 7 residues pruned to eliminate duplicates Z: 6 5.300 1.626 0.617 0.787 0.800 0.600 O 0.876 6 residues pruned to eliminate duplicates Z: 8 6.737 1.653 0.397 0.413 0.857 0.429 O 1.409 7 1.831 1.504 0.276 0.368 0.667 0.667 CB 0.673 ? Z: 8 5.156 1.450 0.715 0.706 0.571 0.143 N 1.138 8 residues pruned to eliminate duplicates Z: 6 7.264 1.661 0.415 0.858 1.000 1.000 N 1.017 6 residues pruned to eliminate duplicates Z: 9 11.214 1.762 0.619 0.603 0.875 0.625 CB 1.439 9 residues pruned to eliminate duplicates Z: 9 2.194 1.564 0.139 0.190 0.625 0.250 CB 1.009 Z: 20 13.279 1.965 0.451 0.432 0.842 0.579 CB 1.361 29 residues pruned to eliminate duplicates Z: 11 14.160 2.004 0.431 0.490 1.000 0.600 N 1.577 11 residues pruned to eliminate duplicates Z: 7 2.816 1.572 0.391 0.411 0.500 0.333 O 1.155 Z: 8 2.816 1.784 0.382 0.328 0.429 0.429 CB 1.216 Z: 7 4.965 1.534 0.446 0.515 0.833 0.667 O 1.080 Z: 8 5.416 1.582 0.244 0.426 1.000 0.714 N 1.123 Z: 6 2.985 1.279 0.021 0.538 1.000 0.400 N 0.985 Z: 8 3.909 1.855 -0.063 0.194 1.000 0.429 CB 1.225 8 residues pruned to eliminate duplicates Z: 12 10.255 1.971 0.413 0.480 0.909 0.364 CB 1.245 12 residues pruned to eliminate duplicates Z: 10 3.761 1.513 0.688 0.446 0.667 0.333 CB 0.779 Z: 7 4.517 1.762 0.288 0.476 0.833 0.333 CB 0.998 6 residues pruned to eliminate duplicates Z: 14 2.834 1.611 0.607 0.283 0.462 0.308 CB 0.840 10 residues pruned to eliminate duplicates Z: 7 3.781 1.733 -0.060 0.257 1.000 0.667 CB 1.253 Z: 12 4.033 1.548 0.264 0.344 0.818 0.636 CB 0.900 Z: 7 6.406 1.605 0.611 0.611 1.000 0.667 N 0.910 Z: 15 6.281 1.702 0.481 0.510 0.714 0.429 CB 0.923 15 residues pruned to eliminate duplicates Z: 6 2.945 1.221 0.232 0.406 1.000 0.800 CB 0.966 Z: 14 21.521 2.096 0.530 0.844 0.923 0.615 CB 1.500 14 residues pruned to eliminate duplicates Z: 7 9.645 1.837 0.639 0.717 1.000 0.833 CB 1.075 Z: 6 2.348 1.891 0.293 0.173 0.600 0.200 N 1.063 Z: 7 4.525 1.678 0.542 0.468 0.667 0.500 CB 1.106 Z: 6 3.157 1.363 0.243 0.527 1.000 0.600 N 0.812 Z: 11 7.015 1.689 0.633 0.588 0.900 0.600 CB 0.821 18 residues pruned to eliminate duplicates Z: 8 6.914 1.824 0.452 0.207 0.857 0.143 O 1.629 5 residues pruned to eliminate duplicates Z: 9 3.022 1.271 0.371 0.320 0.750 0.500 N 0.997 Z: 6 4.216 1.745 0.613 0.303 0.600 0.400 CB 1.390 Z: 7 5.813 1.706 0.520 0.413 0.833 0.667 CB 1.203 Z: 7 2.332 1.326 0.192 0.251 0.833 0.500 N 0.962 Z: 6 4.496 1.716 0.192 0.337 1.000 0.600 CB 1.174 Z: 9 3.831 1.801 0.312 0.266 0.875 0.375 N 0.855 Z: 8 3.083 1.585 0.046 0.430 0.857 0.429 CB 0.882 Z: 8 7.893 1.577 0.711 0.743 0.857 0.714 CB 1.038 Z: 7 4.030 1.290 0.097 0.816 1.000 0.833 N 0.884 Z: 7 2.746 1.599 -0.225 0.341 0.833 0.667 CB 1.290 6 1.689 1.282 -0.054 0.365 0.800 0.600 N 0.899 ? Z: 8 4.679 1.597 0.480 0.657 0.714 0.571 CB 0.905 8 residues pruned to eliminate duplicates Z: 9 5.233 1.660 0.495 0.272 0.875 0.500 N 1.103 Z: 8 6.128 1.637 0.491 0.632 1.000 0.714 CB 0.838 7 residues pruned to eliminate duplicates Z: 6 2.311 1.398 0.161 0.681 0.800 0.800 O 0.674 6 residues pruned to eliminate duplicates 6 1.984 1.162 0.751 0.268 0.600 0.600 CB 0.946 ? Z: 17 5.220 1.623 0.100 0.256 0.750 0.438 N 1.290 6 1.627 1.782 0.279 0.294 0.400 0.400 O 1.006 ? Using tripeptides from previous cycle as seeds Z: 9 10.405 1.846 0.653 0.573 1.000 0.750 CB 1.124 27 residues pruned to eliminate duplicates Z: 7 4.083 1.648 0.588 0.554 0.667 0.500 CB 0.906 Z: 9 3.249 1.500 0.317 0.378 0.625 0.375 CB 1.059 9 residues pruned to eliminate duplicates Z: 12 3.566 1.773 0.171 0.289 0.727 0.182 CB 0.903 12 residues pruned to eliminate duplicates Z: 9 5.393 1.663 0.256 0.411 0.875 0.250 N 1.145 Z: 6 4.095 1.556 1.073 0.465 0.600 0.200 CB 0.981 Z: 7 5.271 1.461 0.708 0.749 0.833 0.500 CB 0.828 6 residues pruned to eliminate duplicates Z: 8 6.793 1.340 0.555 0.727 1.000 0.429 O 1.004 Z: 6 3.938 1.756 0.253 0.291 1.000 0.800 CB 1.011 3 residues pruned to eliminate duplicates Z: 8 2.856 1.367 0.875 0.218 0.714 0.429 CB 0.821 Z: 15 12.659 1.903 0.409 0.582 0.857 0.643 O 1.362 12 residues pruned to eliminate duplicates Z: 12 11.271 2.015 0.257 0.846 0.909 0.818 O 1.097 12 residues pruned to eliminate duplicates Z: 16 18.215 1.997 0.544 0.652 0.933 0.667 O 1.419 15 residues pruned to eliminate duplicates Z: 14 15.103 1.999 0.446 0.845 0.846 0.846 O 1.274 14 residues pruned to eliminate duplicates Z: 14 18.967 2.051 0.561 0.608 1.000 0.692 N 1.482 14 residues pruned to eliminate duplicates Z: 14 18.371 2.099 0.736 0.563 0.923 0.692 CB 1.425 17 residues pruned to eliminate duplicates Z: 12 25.202 2.146 0.645 0.878 1.000 0.818 CB 1.562 14 residues pruned to eliminate duplicates Z: 14 21.490 2.038 0.644 0.838 0.923 0.769 CB 1.441 14 residues pruned to eliminate duplicates Z: 12 25.573 2.229 0.718 0.682 1.000 0.909 CB 1.703 12 residues pruned to eliminate duplicates Z: 13 21.076 2.179 0.459 0.667 1.000 0.750 CB 1.640 13 residues pruned to eliminate duplicates Z: 14 20.666 2.142 0.660 0.611 0.846 0.615 CB 1.714 13 residues pruned to eliminate duplicates Z: 13 21.866 2.103 0.760 0.685 0.917 0.667 CB 1.570 13 residues pruned to eliminate duplicates Z: 22 20.520 2.091 0.432 0.543 0.810 0.619 CB 1.771 22 residues pruned to eliminate duplicates Z: 22 17.806 2.039 0.688 0.431 0.714 0.476 O 1.696 22 residues pruned to eliminate duplicates Z: 16 12.219 2.060 0.419 0.491 0.667 0.400 N 1.634 16 residues pruned to eliminate duplicates Z: 11 10.111 2.053 0.483 0.429 0.700 0.500 N 1.614 11 residues pruned to eliminate duplicates Z: 6 5.667 1.733 0.126 0.479 1.000 1.000 O 1.326 10 residues pruned to eliminate duplicates Z: 6 3.988 1.505 0.808 0.294 1.000 0.400 N 0.826 6 residues pruned to eliminate duplicates Z: 14 7.899 2.026 0.564 0.308 0.615 0.385 CB 1.390 9 residues pruned to eliminate duplicates Z: 7 6.784 1.764 0.249 0.585 0.833 0.667 O 1.390 6 residues pruned to eliminate duplicates Z: 6 3.342 1.286 0.772 0.698 0.800 0.800 CB 0.684 Z: 7 2.604 1.208 0.450 0.705 0.833 0.500 CB 0.604 Z: 6 2.403 1.389 0.228 0.594 0.600 0.200 O 0.960 6 residues pruned to eliminate duplicates Z: 9 3.885 1.703 0.103 0.423 0.750 0.375 N 1.056 7 residues pruned to eliminate duplicates Z: 11 4.904 1.512 0.370 0.730 0.700 0.500 CB 0.870 8 residues pruned to eliminate duplicates Z: 7 3.713 1.360 0.524 0.782 0.833 0.333 O 0.685 8 residues pruned to eliminate duplicates Z: 8 3.933 1.349 0.606 0.803 0.857 0.714 CB 0.615 Z: 7 6.640 1.616 0.389 0.795 0.833 0.833 CB 1.119 4 residues pruned to eliminate duplicates Z: 6 4.112 1.770 -0.046 0.678 0.800 0.600 CB 1.156 11 residues pruned to eliminate duplicates Z: 6 5.935 1.727 0.288 0.734 0.800 0.800 CB 1.208 6 residues pruned to eliminate duplicates Z: 7 2.198 1.130 0.303 0.473 0.833 0.500 N 0.751 Z: 8 8.683 1.634 0.294 0.871 1.000 1.000 CB 1.133 7 residues pruned to eliminate duplicates Z: 8 9.768 1.629 0.570 0.901 1.000 0.857 CB 1.030 8 residues pruned to eliminate duplicates Z: 8 7.329 1.510 0.518 0.778 0.857 0.571 O 1.103 8 residues pruned to eliminate duplicates Z: 12 8.899 1.696 0.513 0.568 0.818 0.545 CB 1.197 9 residues pruned to eliminate duplicates Z: 9 6.460 1.531 0.242 0.860 1.000 0.875 CB 0.883 9 residues pruned to eliminate duplicates Z: 8 5.009 1.621 0.306 0.720 0.714 0.571 CB 1.026 8 residues pruned to eliminate duplicates Z: 7 3.955 1.612 0.223 0.775 0.833 0.833 CB 0.771 7 residues pruned to eliminate duplicates Z: 6 7.738 1.684 0.422 0.828 1.000 0.400 CB 1.089 6 residues pruned to eliminate duplicates Z: 13 11.206 1.842 0.300 0.530 0.917 0.417 CB 1.432 13 residues pruned to eliminate duplicates Z: 11 14.292 1.954 0.436 0.598 0.900 0.600 O 1.629 20 residues pruned to eliminate duplicates Z: 11 8.741 1.887 0.508 0.528 0.700 0.600 CB 1.349 11 residues pruned to eliminate duplicates Z: 8 8.849 2.108 0.365 0.635 0.714 0.429 CB 1.434 8 residues pruned to eliminate duplicates Z: 24 13.931 1.929 0.453 0.521 0.783 0.391 CB 1.296 24 residues pruned to eliminate duplicates Z: 9 7.588 2.014 0.260 0.558 0.625 0.375 CB 1.599 9 residues pruned to eliminate duplicates Z: 14 8.960 1.868 0.341 0.491 0.692 0.538 CB 1.445 20 residues pruned to eliminate duplicates Z: 12 10.938 1.921 0.541 0.440 0.727 0.455 O 1.631 12 residues pruned to eliminate duplicates Z: 13 11.526 1.925 0.392 0.424 0.833 0.583 N 1.613 13 residues pruned to eliminate duplicates Z: 19 10.993 1.887 0.457 0.342 0.778 0.333 CB 1.440 19 residues pruned to eliminate duplicates Z: 29 13.878 1.812 0.659 0.315 0.786 0.429 CB 1.362 26 residues pruned to eliminate duplicates Z: 6 2.121 1.151 0.775 0.270 0.800 0.000 O 0.754 6 residues pruned to eliminate duplicates Z: 12 3.748 1.590 0.397 0.166 0.636 0.273 N 1.200 12 residues pruned to eliminate duplicates Z: 6 17.795 2.261 1.028 0.683 1.000 0.800 CB 1.467 Z: 9 21.637 2.072 1.132 0.654 1.000 0.500 N 1.501 15 residues pruned to eliminate duplicates Z: 8 12.106 2.183 1.026 0.440 0.714 0.286 N 1.542 Z: 13 26.931 2.177 0.630 0.813 0.917 0.583 CB 1.820 21 residues pruned to eliminate duplicates Z: 13 25.663 2.220 0.571 0.789 0.917 0.500 CB 1.798 13 residues pruned to eliminate duplicates Z: 14 28.869 2.153 0.708 0.837 1.000 0.846 CB 1.629 14 residues pruned to eliminate duplicates Z: 12 20.745 2.170 0.750 0.687 0.818 0.455 N 1.696 12 residues pruned to eliminate duplicates Z: 11 14.958 2.063 0.628 0.627 0.800 0.600 N 1.562 11 residues pruned to eliminate duplicates Z: 11 19.777 2.186 0.598 0.819 0.900 0.900 N 1.509 11 residues pruned to eliminate duplicates Z: 12 20.765 2.076 0.850 0.614 0.909 0.455 CB 1.610 12 residues pruned to eliminate duplicates Z: 14 28.453 2.161 0.713 0.756 1.000 0.538 CB 1.697 13 residues pruned to eliminate duplicates Z: 14 33.959 2.157 0.915 0.925 1.000 1.000 CB 1.601 14 residues pruned to eliminate duplicates Z: 13 20.078 2.130 0.772 0.725 0.750 0.250 CB 1.671 13 residues pruned to eliminate duplicates Z: 9 6.270 1.679 0.565 0.345 0.875 0.125 O 1.141 9 residues pruned to eliminate duplicates Z: 6 9.080 1.831 0.587 0.760 0.800 0.600 N 1.386 15 residues pruned to eliminate duplicates Z: 6 8.266 1.863 0.121 0.775 1.000 0.800 CB 1.388 168 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 8 D: 7 E: 6 F: 11 G: 10 H: 7 I: 26 J: 6 K: 10 L: 11 M: 11 N: 28 O: 11 CC for partial structure against native data = 16.41 % ------------------------------------------------------------------------------ Global autotracing cycle 4 = 0.300, Contrast = 0.565, Connect. = 0.596 for dens.mod. cycle 1 = 0.300, Contrast = 0.678, Connect. = 0.641 for dens.mod. cycle 2 = 0.300, Contrast = 0.755, Connect. = 0.678 for dens.mod. cycle 3 = 0.300, Contrast = 0.764, Connect. = 0.688 for dens.mod. cycle 4 = 0.300, Contrast = 0.769, Connect. = 0.692 for dens.mod. cycle 5 = 0.300, Contrast = 0.770, Connect. = 0.697 for dens.mod. cycle 6 = 0.300, Contrast = 0.770, Connect. = 0.699 for dens.mod. cycle 7 = 0.300, Contrast = 0.767, Connect. = 0.702 for dens.mod. cycle 8 = 0.300, Contrast = 0.765, Connect. = 0.702 for dens.mod. cycle 9 = 0.300, Contrast = 0.761, Connect. = 0.704 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1586 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 323 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 13 3.523 1.848 -0.157 0.211 0.750 0.500 CB 1.224 B: 13 22.668 1.979 0.636 0.829 1.000 0.750 CB 1.521 C: 8 17.088 2.174 0.636 0.626 1.000 0.714 N 1.614 D: 12 11.939 1.917 0.709 0.568 1.000 0.727 CB 1.029 E: 9 9.574 1.935 0.651 0.609 0.750 0.625 CB 1.274 8 residues pruned to eliminate duplicates F: 25 16.335 1.973 0.340 0.565 0.875 0.625 CB 1.354 12 residues pruned to eliminate duplicates G: 11 17.785 2.129 0.450 0.866 1.000 0.800 CB 1.333 11 residues pruned to eliminate duplicates H: 11 6.513 1.805 -0.078 0.591 1.000 0.400 CB 1.134 I: 8 15.678 2.116 0.651 0.589 1.000 0.714 CB 1.558 9 residues pruned to eliminate duplicates J: 10 10.388 2.152 -0.026 0.671 0.889 0.556 CB 1.588 10 residues pruned to eliminate duplicates K: 6 2.270 1.254 0.101 0.646 0.600 0.600 N 1.069 L: 12 12.367 1.977 0.442 0.752 1.000 0.727 CB 1.045 13 residues pruned to eliminate duplicates M: 13 13.015 2.030 0.331 0.502 0.833 0.583 N 1.664 N: 31 17.882 1.828 0.453 0.530 0.900 0.600 CB 1.326 27 residues pruned to eliminate duplicates O: 10 5.330 1.769 0.191 0.347 0.778 0.667 CB 1.279 P: 7 3.363 1.674 0.414 0.286 0.833 0.333 CB 0.885 Q: 11 9.618 1.613 0.582 0.867 0.800 0.700 CB 1.090 R: 15 5.371 1.854 0.147 0.424 0.786 0.357 CB 0.930 15 residues pruned to eliminate duplicates S: 12 15.960 1.976 0.456 0.807 0.909 0.727 CB 1.408 12 residues pruned to eliminate duplicates T: 9 7.270 1.624 0.869 0.736 0.875 0.750 N 0.783 10 residues pruned to eliminate duplicates U: 9 3.548 1.873 0.751 0.222 0.500 0.250 N 1.059 V: 6 3.256 1.662 0.204 0.312 0.800 0.400 CB 1.120 W: 9 3.998 1.797 0.343 0.238 0.625 0.250 CB 1.271 X: 8 3.656 1.539 0.673 0.213 0.571 0.429 O 1.316 Y: 14 12.300 1.936 0.520 0.724 0.769 0.692 CB 1.232 14 residues pruned to eliminate duplicates Z: 14 14.415 1.928 0.552 0.810 0.923 0.692 CB 1.105 14 residues pruned to eliminate duplicates Z: 10 10.591 2.035 0.776 0.497 0.778 0.667 CB 1.260 Z: 13 13.001 2.145 0.278 0.484 0.917 0.417 CB 1.519 13 residues pruned to eliminate duplicates Z: 8 9.286 1.631 0.653 0.804 0.857 0.714 CB 1.164 Z: 10 16.400 2.062 0.467 0.796 0.889 0.778 O 1.570 9 residues pruned to eliminate duplicates Z: 6 2.646 1.461 0.503 0.283 0.800 0.600 N 0.860 Z: 7 2.498 1.715 0.124 0.343 0.833 0.667 CB 0.753 Z: 10 22.963 2.101 0.689 0.910 1.000 0.889 CB 1.530 10 residues pruned to eliminate duplicates Z: 6 6.368 1.752 0.389 0.476 0.800 0.400 CB 1.499 Z: 13 10.989 1.981 0.519 0.537 0.833 0.583 CB 1.221 13 residues pruned to eliminate duplicates Z: 14 7.335 2.048 0.068 0.369 0.769 0.692 CB 1.392 12 residues pruned to eliminate duplicates Z: 10 3.841 1.560 0.046 0.376 0.889 0.333 CB 1.008 10 residues pruned to eliminate duplicates Z: 7 2.079 1.607 0.538 0.351 0.500 0.333 CB 0.807 Z: 13 17.538 1.939 0.653 0.869 0.917 0.917 CB 1.259 12 residues pruned to eliminate duplicates Z: 10 6.430 1.792 0.493 0.734 0.889 0.667 CB 0.730 Z: 14 8.607 1.916 0.359 0.531 0.692 0.615 CB 1.285 15 residues pruned to eliminate duplicates Z: 6 3.159 1.531 -0.044 0.527 0.800 0.800 N 1.175 Z: 8 2.613 1.726 0.068 0.255 0.571 0.429 CB 1.242 Z: 10 8.961 2.138 0.285 0.485 0.889 0.444 CB 1.242 10 residues pruned to eliminate duplicates Z: 9 9.080 1.974 0.132 0.671 1.000 0.500 CB 1.227 Z: 18 12.905 1.892 0.780 0.572 0.824 0.706 CB 1.052 10 residues pruned to eliminate duplicates Z: 6 5.501 1.709 0.290 0.551 0.800 0.800 CB 1.327 Z: 10 12.241 1.984 0.422 0.619 0.889 0.667 CB 1.454 10 residues pruned to eliminate duplicates Z: 8 13.942 2.024 0.499 0.816 0.857 0.714 CB 1.540 8 residues pruned to eliminate duplicates Z: 9 3.912 1.877 0.485 0.387 0.875 0.625 CB 0.640 Z: 6 3.497 1.404 0.098 0.764 0.800 0.600 O 1.003 Z: 7 3.621 1.448 0.508 0.591 0.833 0.833 CB 0.745 Z: 8 5.686 1.963 0.032 0.758 0.857 0.571 CB 0.984 8 residues pruned to eliminate duplicates Z: 10 4.669 1.742 0.365 0.226 0.667 0.333 O 1.353 8 residues pruned to eliminate duplicates Z: 7 6.282 1.673 0.355 0.818 0.833 0.500 O 1.030 Z: 17 5.609 1.899 0.268 0.415 0.625 0.625 CB 1.018 17 residues pruned to eliminate duplicates Z: 8 6.478 1.681 0.896 0.731 0.857 0.714 CB 0.728 6 1.637 1.481 0.210 0.100 0.600 0.400 N 1.135 ? Z: 6 4.087 1.761 0.244 0.625 0.800 0.400 CB 0.927 Z: 11 5.734 1.586 0.263 0.441 0.800 0.300 CB 1.202 Z: 14 19.431 2.152 0.395 0.647 0.923 0.615 CB 1.695 14 residues pruned to eliminate duplicates Z: 8 5.386 1.726 0.578 0.500 0.714 0.429 CB 1.046 6 1.910 0.989 0.433 0.754 1.000 0.800 CB 0.481 ? Z: 10 8.995 1.629 0.155 0.694 1.000 0.556 CB 1.334 Z: 9 7.841 1.761 0.409 0.833 0.875 0.750 CB 0.958 7 residues pruned to eliminate duplicates Z: 8 4.928 1.620 0.255 0.436 0.714 0.571 O 1.371 Z: 9 3.960 1.649 0.120 0.395 0.750 0.500 CB 1.129 8 1.542 1.618 0.130 0.147 0.571 0.143 CB 0.862 ? Z: 6 2.878 1.638 0.305 0.296 0.800 0.400 CB 0.945 Z: 7 2.845 1.713 0.409 0.263 0.667 0.500 CB 0.946 Z: 7 2.912 1.539 0.352 0.248 0.667 0.333 CB 1.144 Z: 11 3.746 1.694 0.144 0.259 0.700 0.400 CB 1.152 Z: 8 4.616 1.810 0.031 0.472 0.857 0.714 CB 1.122 Z: 8 6.453 1.641 0.244 0.681 1.000 1.000 CB 1.011 Z: 16 17.841 2.009 0.615 0.602 0.867 0.600 CB 1.487 14 residues pruned to eliminate duplicates Z: 6 2.469 1.402 0.074 0.367 0.800 0.400 CB 1.057 Z: 14 5.562 1.916 0.227 0.225 0.769 0.538 CB 1.176 14 residues pruned to eliminate duplicates Z: 7 3.957 1.650 0.828 0.338 0.667 0.333 CB 0.959 Z: 10 3.921 1.618 0.379 0.307 0.778 0.333 CB 0.933 Z: 15 6.897 1.684 0.329 0.295 0.786 0.286 N 1.319 15 residues pruned to eliminate duplicates Z: 6 3.814 1.245 0.679 0.733 0.800 0.600 N 0.827 Z: 12 19.629 2.137 0.667 0.630 0.909 0.545 N 1.618 12 residues pruned to eliminate duplicates Z: 8 5.636 1.793 0.171 0.535 0.857 0.429 CB 1.144 Z: 6 10.005 1.703 0.442 0.707 1.000 0.800 O 1.510 Z: 10 3.413 1.924 0.490 0.157 0.556 0.333 CB 1.088 Z: 12 11.684 1.997 0.489 0.517 0.909 0.364 CB 1.282 12 residues pruned to eliminate duplicates Z: 8 2.600 1.375 0.302 0.311 0.857 0.571 CB 0.790 Z: 9 4.561 1.731 -0.037 0.521 0.875 0.500 CB 1.083 10 residues pruned to eliminate duplicates Z: 12 6.882 1.942 0.375 0.600 0.818 0.364 CB 0.863 12 residues pruned to eliminate duplicates Z: 6 7.758 1.739 0.269 0.609 1.000 0.400 CB 1.418 7 1.724 1.166 0.458 0.083 0.833 0.167 CB 0.851 ? Z: 10 7.516 1.818 0.598 0.498 0.889 0.333 N 0.972 Z: 9 3.701 1.527 0.151 0.531 0.875 0.500 CB 0.825 Z: 6 4.344 1.880 0.429 0.401 0.800 0.400 O 1.003 7 residues pruned to eliminate duplicates Z: 6 3.619 1.799 0.464 0.259 0.600 0.400 CB 1.350 6 residues pruned to eliminate duplicates Z: 8 4.083 1.692 0.082 0.391 0.857 0.571 CB 1.104 Z: 18 12.671 1.997 0.200 0.453 0.882 0.529 N 1.525 18 residues pruned to eliminate duplicates Z: 8 3.777 1.762 0.144 0.317 0.714 0.429 CB 1.214 Z: 8 5.099 1.373 0.078 0.804 1.000 0.714 O 0.999 Z: 7 2.679 1.465 0.224 0.249 0.667 0.333 N 1.222 Z: 9 2.755 1.465 -0.139 0.422 0.875 0.500 O 0.957 Z: 8 9.669 2.048 0.548 0.596 0.857 0.429 CB 1.227 8 residues pruned to eliminate duplicates Z: 15 15.048 1.829 0.570 0.753 0.857 0.571 CB 1.304 15 residues pruned to eliminate duplicates 6 1.774 1.298 0.158 0.348 0.600 0.400 CB 1.037 ? Z: 6 2.597 1.405 0.202 0.562 0.800 0.400 N 0.809 Z: 8 4.608 1.719 0.715 0.387 0.571 0.429 CB 1.165 8 residues pruned to eliminate duplicates Z: 12 6.267 1.836 0.431 0.345 0.636 0.364 CB 1.337 12 residues pruned to eliminate duplicates Z: 10 5.990 1.762 0.047 0.522 0.889 0.556 CB 1.191 Z: 9 5.929 1.706 0.201 0.395 0.875 0.625 CB 1.306 16 residues pruned to eliminate duplicates Z: 9 10.404 1.899 0.554 0.572 0.875 0.750 CB 1.330 Z: 8 3.510 1.499 0.227 0.244 1.000 0.429 CB 0.970 Z: 8 2.178 1.620 0.061 0.279 0.571 0.429 CB 1.075 Z: 7 4.088 1.354 0.610 0.380 1.000 0.500 N 0.870 Z: 7 2.641 1.362 0.195 0.331 0.833 0.333 N 0.956 Using tripeptides from previous cycle as seeds Z: 15 11.276 1.954 0.629 0.382 0.786 0.500 CB 1.366 10 residues pruned to eliminate duplicates Z: 7 7.540 1.775 0.507 0.405 0.833 0.667 N 1.525 7 residues pruned to eliminate duplicates Z: 6 5.232 1.541 0.483 0.360 1.000 0.400 N 1.190 Z: 7 5.866 1.718 0.008 0.429 1.000 0.500 O 1.489 7 residues pruned to eliminate duplicates Z: 8 9.005 1.925 0.150 0.656 1.000 0.571 CB 1.329 8 residues pruned to eliminate duplicates Z: 7 7.941 1.920 0.573 0.565 0.833 0.833 CB 1.209 7 residues pruned to eliminate duplicates Z: 7 6.348 1.990 0.370 0.543 0.833 0.333 CB 1.093 7 residues pruned to eliminate duplicates Z: 17 13.643 1.954 0.558 0.524 0.875 0.438 CB 1.250 20 residues pruned to eliminate duplicates Z: 7 6.817 1.834 0.226 0.729 0.833 0.833 CB 1.209 7 residues pruned to eliminate duplicates Z: 7 11.686 1.796 0.767 0.735 0.833 0.833 CB 1.461 8 residues pruned to eliminate duplicates Z: 6 5.191 1.633 0.620 0.286 0.800 0.600 CB 1.395 11 residues pruned to eliminate duplicates 6 1.919 1.914 0.069 0.377 0.600 0.000 CB 0.797 ? Z: 6 5.326 1.716 0.433 0.469 0.800 0.400 O 1.250 6 residues pruned to eliminate duplicates Z: 10 11.038 2.201 0.433 0.644 0.778 0.444 CB 1.311 10 residues pruned to eliminate duplicates Z: 10 14.352 2.118 0.455 0.634 1.000 0.667 CB 1.369 10 residues pruned to eliminate duplicates Z: 10 13.805 2.078 0.427 0.609 1.000 0.444 CB 1.399 Z: 6 3.043 1.461 0.182 0.345 1.000 0.600 CB 0.932 6 residues pruned to eliminate duplicates Z: 12 12.477 1.994 0.672 0.660 1.000 0.636 CB 0.972 12 residues pruned to eliminate duplicates Z: 8 9.213 1.797 0.324 0.627 1.000 0.429 N 1.298 6 residues pruned to eliminate duplicates Z: 7 11.040 1.813 0.500 0.738 1.000 0.500 N 1.339 15 residues pruned to eliminate duplicates Z: 8 8.642 1.648 0.361 0.809 1.000 0.857 N 1.112 8 residues pruned to eliminate duplicates Z: 10 5.042 1.652 0.047 0.469 0.889 0.333 CB 1.128 10 residues pruned to eliminate duplicates Z: 9 6.895 1.645 0.466 0.400 0.875 0.625 CB 1.284 5 residues pruned to eliminate duplicates Z: 16 19.515 1.846 0.595 0.733 0.933 0.667 CB 1.487 26 residues pruned to eliminate duplicates Z: 14 21.117 1.976 0.459 0.876 1.000 0.769 CB 1.477 14 residues pruned to eliminate duplicates Z: 13 10.595 2.041 0.346 0.642 0.750 0.500 CB 1.299 13 residues pruned to eliminate duplicates Z: 12 16.491 2.157 0.349 0.639 0.909 0.727 CB 1.651 12 residues pruned to eliminate duplicates Z: 12 18.448 2.190 0.393 0.660 1.000 0.636 CB 1.572 12 residues pruned to eliminate duplicates Z: 14 16.617 2.133 0.623 0.516 0.923 0.692 CB 1.420 24 residues pruned to eliminate duplicates Z: 13 20.560 2.076 0.760 0.782 0.833 0.667 CB 1.520 13 residues pruned to eliminate duplicates Z: 12 18.622 1.885 0.838 0.802 0.909 0.364 CB 1.369 12 residues pruned to eliminate duplicates Z: 14 11.715 2.024 0.744 0.505 0.692 0.308 CB 1.323 14 residues pruned to eliminate duplicates Z: 15 12.735 1.933 0.706 0.582 0.786 0.500 CB 1.214 15 residues pruned to eliminate duplicates Z: 17 11.651 2.108 0.320 0.488 0.812 0.375 CB 1.304 17 residues pruned to eliminate duplicates Z: 19 9.197 2.052 0.127 0.411 0.833 0.278 CB 1.235 32 residues pruned to eliminate duplicates Z: 18 18.131 2.071 0.557 0.532 0.882 0.588 N 1.498 18 residues pruned to eliminate duplicates Z: 6 3.693 1.830 0.099 0.420 0.800 0.600 O 1.117 Z: 6 3.071 1.570 0.309 0.334 1.000 0.400 N 0.802 4 residues pruned to eliminate duplicates Z: 7 3.030 1.899 0.318 0.159 0.500 0.167 CB 1.501 5 residues pruned to eliminate duplicates Z: 6 5.923 1.745 0.168 0.671 1.000 0.400 O 1.110 Z: 10 3.365 1.311 0.362 0.615 0.667 0.556 CB 0.844 10 residues pruned to eliminate duplicates Z: 6 2.620 1.562 0.441 0.184 0.600 0.200 O 1.269 6 residues pruned to eliminate duplicates Z: 6 4.878 1.741 0.534 0.363 0.800 0.400 O 1.183 10 residues pruned to eliminate duplicates Z: 9 5.919 1.515 0.284 0.584 0.875 0.500 O 1.135 9 residues pruned to eliminate duplicates Z: 10 15.880 1.927 0.587 0.874 1.000 0.667 O 1.259 10 residues pruned to eliminate duplicates Z: 9 16.261 2.023 0.627 0.863 0.875 0.750 O 1.464 9 residues pruned to eliminate duplicates Z: 12 8.746 1.891 0.421 0.463 0.727 0.364 N 1.402 12 residues pruned to eliminate duplicates Z: 13 7.162 1.843 0.332 0.615 0.667 0.250 CB 1.134 13 residues pruned to eliminate duplicates Z: 6 2.804 1.940 -0.040 0.624 0.600 0.400 CB 0.998 Z: 12 10.811 1.711 0.442 0.794 0.909 0.545 CB 1.123 17 residues pruned to eliminate duplicates Z: 9 13.445 2.041 0.281 0.856 0.875 0.750 O 1.532 9 residues pruned to eliminate duplicates Z: 12 9.850 1.909 0.359 0.630 0.727 0.455 N 1.393 13 residues pruned to eliminate duplicates Z: 6 2.737 1.770 -0.188 0.254 0.800 0.200 CB 1.412 5 residues pruned to eliminate duplicates Z: 6 6.483 1.798 0.128 0.756 1.000 0.600 CB 1.139 Z: 7 4.762 1.963 0.088 0.552 0.833 0.500 CB 1.039 13 residues pruned to eliminate duplicates Z: 12 10.808 1.889 0.456 0.669 0.818 0.727 CB 1.239 12 residues pruned to eliminate duplicates Z: 9 6.915 2.050 0.198 0.591 1.000 0.625 CB 0.912 9 residues pruned to eliminate duplicates Z: 10 7.152 1.910 0.149 0.579 0.778 0.444 CB 1.294 10 residues pruned to eliminate duplicates Z: 9 9.106 1.959 0.158 0.752 1.000 0.750 CB 1.133 9 residues pruned to eliminate duplicates Z: 10 9.359 2.057 0.353 0.661 0.889 0.444 CB 1.086 10 residues pruned to eliminate duplicates Z: 12 10.818 2.000 0.426 0.583 0.909 0.636 CB 1.162 11 residues pruned to eliminate duplicates Z: 9 10.651 1.792 0.437 0.789 0.875 0.750 CB 1.296 9 residues pruned to eliminate duplicates Z: 7 5.907 1.857 0.356 0.683 0.833 0.667 CB 0.971 7 residues pruned to eliminate duplicates Z: 14 14.689 2.146 0.325 0.542 0.846 0.462 CB 1.626 14 residues pruned to eliminate duplicates Z: 22 14.210 2.063 0.531 0.466 0.667 0.381 CB 1.524 12 residues pruned to eliminate duplicates Z: 12 9.534 1.856 0.380 0.666 0.727 0.364 CB 1.323 12 residues pruned to eliminate duplicates Z: 12 14.045 2.205 0.388 0.478 0.818 0.364 CB 1.728 12 residues pruned to eliminate duplicates Z: 14 7.519 2.097 0.467 0.275 0.769 0.462 CB 1.138 14 residues pruned to eliminate duplicates Z: 15 14.277 2.116 0.374 0.494 0.929 0.500 CB 1.421 15 residues pruned to eliminate duplicates Z: 18 13.684 2.044 0.416 0.525 0.824 0.647 CB 1.358 18 residues pruned to eliminate duplicates Z: 14 14.910 2.160 0.228 0.528 0.923 0.615 CB 1.643 14 residues pruned to eliminate duplicates Z: 19 11.357 2.135 0.204 0.420 0.778 0.389 CB 1.456 19 residues pruned to eliminate duplicates Z: 15 7.533 1.958 0.210 0.392 0.714 0.571 CB 1.334 15 residues pruned to eliminate duplicates Z: 19 16.163 2.097 0.344 0.555 0.889 0.611 CB 1.442 37 residues pruned to eliminate duplicates Z: 15 18.682 2.023 0.501 0.687 0.929 0.643 CB 1.492 15 residues pruned to eliminate duplicates Z: 30 18.298 2.093 0.312 0.536 0.828 0.552 CB 1.443 30 residues pruned to eliminate duplicates Z: 14 14.032 2.067 0.686 0.473 0.846 0.462 CB 1.357 14 residues pruned to eliminate duplicates Z: 13 20.593 2.106 0.518 0.697 1.000 0.667 CB 1.554 13 residues pruned to eliminate duplicates Z: 29 19.666 2.128 0.332 0.521 0.857 0.536 CB 1.498 29 residues pruned to eliminate duplicates Z: 15 14.194 2.097 0.314 0.577 0.857 0.429 CB 1.491 15 residues pruned to eliminate duplicates Z: 12 24.264 2.178 0.749 0.704 0.909 0.455 N 1.756 12 residues pruned to eliminate duplicates Z: 17 12.030 1.990 0.458 0.447 0.812 0.312 CB 1.347 17 residues pruned to eliminate duplicates Z: 31 19.782 2.050 0.418 0.512 0.833 0.567 CB 1.473 31 residues pruned to eliminate duplicates Z: 13 23.109 2.148 0.588 0.657 1.000 0.583 CB 1.691 13 residues pruned to eliminate duplicates Z: 14 19.146 2.116 0.544 0.669 0.923 0.692 CB 1.506 14 residues pruned to eliminate duplicates Z: 31 23.358 2.074 0.407 0.559 0.900 0.533 CB 1.533 31 residues pruned to eliminate duplicates Z: 12 7.962 1.713 0.394 0.516 0.909 0.545 CB 1.088 11 residues pruned to eliminate duplicates Z: 6 5.573 1.406 0.183 0.841 1.000 0.400 N 1.118 5 residues pruned to eliminate duplicates Z: 6 2.898 1.519 0.361 0.430 0.600 0.200 N 1.123 6 residues pruned to eliminate duplicates Z: 9 4.231 1.848 0.290 0.192 0.750 0.500 CB 1.210 9 residues pruned to eliminate duplicates Z: 7 4.717 1.823 0.174 0.292 0.833 0.667 N 1.362 10 residues pruned to eliminate duplicates Z: 6 6.443 1.690 0.365 0.851 1.000 0.800 CB 0.924 3 residues pruned to eliminate duplicates 183 residues left after pruning, divided into chains as follows: A: 8 B: 6 C: 6 D: 6 E: 8 F: 10 G: 21 H: 11 I: 29 J: 9 K: 10 L: 6 M: 12 N: 28 O: 13 CC for partial structure against native data = 13.74 % ------------------------------------------------------------------------------ Global autotracing cycle 5 = 0.300, Contrast = 0.586, Connect. = 0.588 for dens.mod. cycle 1 = 0.300, Contrast = 0.698, Connect. = 0.627 for dens.mod. cycle 2 = 0.300, Contrast = 0.754, Connect. = 0.667 for dens.mod. cycle 3 = 0.300, Contrast = 0.755, Connect. = 0.676 for dens.mod. cycle 4 = 0.300, Contrast = 0.756, Connect. = 0.683 for dens.mod. cycle 5 = 0.300, Contrast = 0.753, Connect. = 0.688 for dens.mod. cycle 6 = 0.300, Contrast = 0.753, Connect. = 0.691 for dens.mod. cycle 7 = 0.300, Contrast = 0.750, Connect. = 0.694 for dens.mod. cycle 8 = 0.300, Contrast = 0.749, Connect. = 0.696 for dens.mod. cycle 9 = 0.300, Contrast = 0.747, Connect. = 0.698 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1575 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 327 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 2.954 1.917 -0.081 0.242 0.667 0.333 CB 1.383 B: 9 5.036 1.767 0.215 0.616 0.750 0.375 O 0.991 C: 10 6.806 1.966 0.289 0.508 0.667 0.667 CB 1.332 D: 10 11.220 2.113 0.109 0.820 0.889 0.667 CB 1.361 9 residues pruned to eliminate duplicates E: 11 14.547 2.018 0.550 0.755 1.000 0.700 CB 1.172 F: 27 15.081 1.875 0.513 0.500 0.731 0.346 CB 1.427 24 residues pruned to eliminate duplicates G: 9 15.236 2.118 0.284 0.875 1.000 0.875 CB 1.441 9 residues pruned to eliminate duplicates H: 10 13.036 2.092 0.627 0.523 1.000 0.556 CB 1.248 10 residues pruned to eliminate duplicates I: 9 9.564 1.785 0.222 0.825 0.875 0.875 N 1.337 J: 6 5.960 2.032 0.027 0.819 1.000 0.800 CB 0.968 K: 11 15.694 2.005 0.524 0.870 1.000 0.900 CB 1.186 11 residues pruned to eliminate duplicates L: 9 6.857 1.797 0.504 0.443 0.750 0.625 O 1.269 M: 7 3.393 1.498 0.077 0.466 0.833 0.500 N 1.066 N: 7 5.174 1.891 0.314 0.561 0.833 0.667 CB 0.962 7 residues pruned to eliminate duplicates O: 8 3.413 1.832 -0.282 0.394 0.857 0.714 CB 1.280 P: 9 3.271 1.934 0.411 0.223 0.625 0.500 CB 0.939 9 residues pruned to eliminate duplicates Q: 9 14.219 2.100 0.746 0.863 0.875 0.625 CB 1.149 R: 9 17.031 2.083 0.530 0.911 1.000 0.875 CB 1.339 9 residues pruned to eliminate duplicates S: 9 3.682 1.653 0.117 0.230 0.750 0.375 CB 1.288 T: 10 6.550 1.851 0.075 0.371 0.889 0.556 CB 1.418 U: 6 4.803 1.938 0.042 0.620 0.800 0.800 CB 1.187 6 residues pruned to eliminate duplicates V: 12 7.502 1.589 0.280 0.555 0.818 0.636 O 1.288 W: 10 10.683 1.797 0.699 0.526 0.889 0.556 CB 1.280 10 residues pruned to eliminate duplicates X: 6 3.037 1.543 -0.011 0.403 0.800 0.400 N 1.232 Y: 12 6.215 1.485 0.227 0.656 0.818 0.636 CB 1.087 Z: 7 11.622 1.956 0.141 0.899 1.000 0.833 CB 1.519 8 residues pruned to eliminate duplicates Z: 7 4.147 1.852 0.361 0.292 0.667 0.500 CB 1.272 Z: 15 6.842 1.775 0.268 0.334 0.714 0.429 CB 1.363 12 residues pruned to eliminate duplicates 7 1.965 1.691 0.281 0.083 0.500 0.333 CB 1.270 ? Z: 7 10.326 1.860 0.318 0.817 1.000 0.500 O 1.305 11 residues pruned to eliminate duplicates Z: 9 14.114 2.037 0.405 0.773 1.000 0.875 CB 1.370 9 residues pruned to eliminate duplicates Z: 8 5.420 1.612 0.503 0.332 0.857 0.429 N 1.185 Z: 6 3.533 1.816 0.141 0.432 0.800 0.400 CB 1.022 Z: 13 10.807 1.936 0.309 0.667 0.917 0.500 CB 1.150 13 residues pruned to eliminate duplicates Z: 10 3.170 1.708 0.052 0.279 0.667 0.222 N 1.133 Z: 9 7.495 1.896 0.467 0.547 0.875 0.625 CB 1.040 7 residues pruned to eliminate duplicates Z: 9 3.470 1.614 0.237 0.307 0.875 0.500 CB 0.870 Z: 7 5.589 1.587 0.386 0.536 1.000 0.500 CB 1.001 Z: 6 2.848 1.985 0.071 0.580 0.800 0.600 CB 0.693 6 residues pruned to eliminate duplicates Z: 9 4.648 1.873 0.508 0.455 0.500 0.375 CB 1.218 Z: 7 2.800 1.326 0.434 0.318 0.833 0.500 CB 0.882 Z: 9 3.049 1.687 0.023 0.428 0.875 0.625 CB 0.769 5 residues pruned to eliminate duplicates Z: 6 3.441 1.556 0.332 0.369 0.800 0.800 N 1.068 Z: 9 2.371 1.235 0.610 0.314 0.750 0.500 N 0.690 Z: 8 5.843 1.471 0.290 0.542 0.857 0.429 CB 1.302 Z: 6 5.302 1.702 0.235 0.494 0.800 0.600 O 1.419 Z: 10 8.717 1.787 0.726 0.658 0.667 0.667 O 1.220 10 residues pruned to eliminate duplicates Z: 8 5.782 1.613 0.270 0.629 0.857 0.571 CB 1.102 Z: 11 10.345 1.961 0.294 0.543 0.900 0.600 CB 1.373 14 residues pruned to eliminate duplicates Z: 7 10.916 1.852 0.463 0.868 1.000 0.833 CB 1.202 7 residues pruned to eliminate duplicates Z: 15 5.618 1.698 0.531 0.195 0.643 0.286 N 1.293 Z: 6 2.163 1.414 0.485 0.480 0.600 0.600 O 0.783 Z: 8 5.029 1.880 0.468 0.609 0.714 0.429 CB 0.870 Z: 10 8.432 1.764 0.367 0.458 0.889 0.444 CB 1.369 10 residues pruned to eliminate duplicates Z: 12 4.358 1.818 0.249 0.299 0.727 0.636 CB 0.996 Z: 6 3.534 1.422 0.554 0.546 0.800 0.400 N 0.854 Z: 8 4.401 1.697 0.049 0.365 0.857 0.429 N 1.260 6 residues pruned to eliminate duplicates Z: 9 7.772 1.729 0.247 0.522 0.875 0.500 CB 1.425 9 residues pruned to eliminate duplicates Z: 9 5.984 1.659 0.526 0.404 0.875 0.500 CB 1.057 Z: 7 2.897 1.708 -0.120 0.245 1.000 0.833 CB 1.056 Z: 9 6.286 1.634 0.648 0.436 0.875 0.750 CB 1.008 9 residues pruned to eliminate duplicates Z: 7 7.321 2.056 -0.055 0.530 1.000 0.167 CB 1.493 8 residues pruned to eliminate duplicates Z: 6 5.250 1.971 -0.014 0.570 0.800 0.800 N 1.411 Z: 13 12.268 1.969 0.435 0.486 0.917 0.667 CB 1.387 13 residues pruned to eliminate duplicates Z: 7 2.624 1.756 0.291 0.344 0.500 0.333 CB 1.120 Z: 6 4.106 2.001 0.412 0.703 0.800 0.400 CB 0.675 6 residues pruned to eliminate duplicates Z: 6 3.098 1.675 0.211 0.472 1.000 0.800 CB 0.703 Z: 6 4.032 1.455 0.501 0.473 0.800 0.600 O 1.061 6 residues pruned to eliminate duplicates Z: 8 7.679 1.975 0.365 0.343 0.857 0.571 N 1.490 6 residues pruned to eliminate duplicates Z: 8 2.229 1.509 0.322 0.336 0.714 0.571 CB 0.707 Z: 7 2.325 1.306 0.087 0.319 0.833 0.500 N 0.980 Z: 6 3.903 1.627 0.259 0.764 0.800 0.800 CB 0.843 Z: 8 3.540 1.736 0.400 0.071 0.857 0.286 CB 1.124 7 1.195 1.407 0.411 0.092 0.500 0.500 CB 0.830 ? 6 1.421 1.281 0.245 0.272 0.600 0.400 O 0.861 ? Z: 10 6.744 1.825 0.476 0.428 0.778 0.556 N 1.156 Z: 7 7.695 1.993 0.273 0.593 1.000 0.667 CB 1.133 3 residues pruned to eliminate duplicates Z: 11 3.585 1.535 0.418 0.271 0.800 0.400 CB 0.844 Z: 8 10.119 1.921 0.472 0.870 1.000 1.000 CB 0.987 Z: 8 5.092 1.541 0.437 0.440 0.857 0.429 CB 1.079 Z: 6 2.675 1.620 0.542 0.438 0.600 0.400 CB 0.851 Z: 8 4.563 1.516 0.790 0.265 0.714 0.286 N 1.163 Z: 15 13.839 1.948 0.413 0.637 0.857 0.643 N 1.379 21 residues pruned to eliminate duplicates 6 0.676 1.588 -0.415 0.412 1.000 0.600 CB 0.356 ? Z: 10 5.209 1.608 0.701 0.254 0.778 0.444 N 1.083 Z: 10 4.375 1.790 0.271 0.304 0.556 0.333 N 1.434 6 residues pruned to eliminate duplicates Z: 12 7.536 1.539 0.393 0.498 0.909 0.545 CB 1.169 5 residues pruned to eliminate duplicates Z: 6 2.915 1.384 0.563 0.395 0.800 0.400 O 0.841 Z: 10 3.281 1.478 0.308 0.147 0.778 0.333 N 1.124 Z: 8 2.624 1.485 0.341 0.299 0.714 0.286 CB 0.872 Z: 9 2.569 1.274 0.230 0.398 0.625 0.500 CB 1.032 Using tripeptides from previous cycle as seeds Z: 7 2.802 1.898 0.278 0.325 0.500 0.500 CB 1.143 Z: 6 2.916 1.476 0.378 0.632 0.600 0.200 O 0.944 Z: 6 3.128 1.770 -0.040 0.336 0.800 0.600 O 1.231 Z: 7 7.106 1.683 0.840 0.493 0.833 0.500 CB 1.133 6 residues pruned to eliminate duplicates Z: 7 4.179 1.435 0.616 0.332 1.000 0.333 CB 0.884 7 residues pruned to eliminate duplicates Z: 21 15.531 1.841 0.551 0.439 0.900 0.300 CB 1.440 19 residues pruned to eliminate duplicates Z: 9 7.913 1.664 0.468 0.599 0.875 0.500 CB 1.191 9 residues pruned to eliminate duplicates Z: 7 9.550 1.772 0.422 0.588 1.000 0.167 CB 1.421 7 residues pruned to eliminate duplicates Z: 8 7.874 1.822 0.145 0.620 1.000 0.571 CB 1.273 8 residues pruned to eliminate duplicates Z: 8 5.397 1.881 0.235 0.462 0.857 0.143 CB 1.065 8 residues pruned to eliminate duplicates Z: 9 7.638 1.818 0.123 0.630 0.875 0.750 CB 1.338 9 residues pruned to eliminate duplicates Z: 8 5.510 1.594 0.381 0.538 1.000 0.571 N 0.912 Z: 8 8.264 1.411 0.890 0.760 1.000 0.429 CB 0.929 8 residues pruned to eliminate duplicates Z: 8 6.099 1.460 0.691 0.575 0.857 0.714 N 1.013 15 residues pruned to eliminate duplicates 6 1.668 1.063 0.583 0.382 1.000 0.400 N 0.502 ? Z: 12 17.699 2.079 0.420 0.801 0.909 0.818 CB 1.528 11 residues pruned to eliminate duplicates Z: 7 14.509 2.138 0.888 0.850 0.833 0.833 CB 1.304 7 residues pruned to eliminate duplicates Z: 14 12.087 1.962 0.312 0.654 0.769 0.462 CB 1.468 14 residues pruned to eliminate duplicates Z: 14 15.555 2.053 0.532 0.608 0.846 0.615 CB 1.463 15 residues pruned to eliminate duplicates Z: 11 13.051 2.036 0.162 0.773 0.900 0.700 CB 1.523 11 residues pruned to eliminate duplicates Z: 12 17.090 2.134 0.383 0.705 0.909 0.727 CB 1.594 12 residues pruned to eliminate duplicates Z: 12 16.312 2.035 0.626 0.600 0.909 0.364 CB 1.486 12 residues pruned to eliminate duplicates Z: 19 11.484 1.972 0.299 0.530 0.722 0.556 CB 1.421 19 residues pruned to eliminate duplicates Z: 10 12.410 2.108 0.379 0.738 0.889 0.778 CB 1.293 10 residues pruned to eliminate duplicates Z: 14 12.364 1.991 0.630 0.520 0.846 0.615 CB 1.224 13 residues pruned to eliminate duplicates Z: 10 12.397 1.937 0.694 0.696 0.889 0.556 CB 1.185 10 residues pruned to eliminate duplicates Z: 20 14.336 1.820 0.488 0.596 0.895 0.474 CB 1.239 19 residues pruned to eliminate duplicates Z: 6 2.340 1.286 0.306 0.672 0.600 0.200 CB 0.886 6 residues pruned to eliminate duplicates Z: 26 12.353 1.894 0.334 0.480 0.840 0.480 CB 1.188 25 residues pruned to eliminate duplicates Z: 7 4.328 1.662 0.342 0.253 1.000 0.333 N 1.052 7 residues pruned to eliminate duplicates Z: 11 8.242 1.975 0.244 0.552 0.800 0.500 CB 1.260 11 residues pruned to eliminate duplicates Z: 14 11.668 1.904 0.323 0.672 0.923 0.538 CB 1.188 14 residues pruned to eliminate duplicates Z: 9 9.496 1.999 0.449 0.511 0.875 0.750 CB 1.310 9 residues pruned to eliminate duplicates Z: 12 8.621 2.001 0.308 0.616 0.909 0.636 CB 0.979 12 residues pruned to eliminate duplicates Z: 11 9.731 2.014 0.302 0.555 0.900 0.600 CB 1.236 11 residues pruned to eliminate duplicates Z: 11 11.149 1.965 0.430 0.498 0.900 0.600 CB 1.397 11 residues pruned to eliminate duplicates Z: 8 7.209 1.815 0.262 0.528 0.857 0.286 CB 1.350 8 residues pruned to eliminate duplicates Z: 12 4.183 1.728 0.335 0.303 0.727 0.273 CB 0.937 12 residues pruned to eliminate duplicates Z: 7 3.536 1.313 -0.041 0.697 1.000 0.167 O 0.957 Z: 6 5.067 1.424 0.321 0.780 0.800 0.800 O 1.176 6 residues pruned to eliminate duplicates Z: 10 6.215 1.179 0.368 0.819 1.000 0.778 N 0.974 7 residues pruned to eliminate duplicates Z: 7 5.010 1.289 0.312 0.737 0.833 0.667 CB 1.173 9 residues pruned to eliminate duplicates Z: 6 2.497 1.440 0.419 0.435 0.600 0.400 O 0.975 5 residues pruned to eliminate duplicates Z: 6 4.323 1.846 0.008 0.694 0.800 0.400 O 1.088 8 residues pruned to eliminate duplicates Z: 7 3.939 1.679 0.054 0.513 0.833 0.333 O 1.077 6 residues pruned to eliminate duplicates Z: 6 7.905 1.787 0.230 0.866 1.000 0.600 O 1.178 7 residues pruned to eliminate duplicates Z: 8 9.470 1.728 0.660 0.893 1.000 0.857 O 0.896 5 residues pruned to eliminate duplicates Z: 8 9.208 1.851 0.626 0.637 0.857 0.571 O 1.186 8 residues pruned to eliminate duplicates Z: 7 5.104 1.839 0.201 0.443 0.833 0.333 CB 1.201 Z: 9 6.649 1.705 0.506 0.737 0.875 0.625 CB 0.846 7 residues pruned to eliminate duplicates Z: 6 4.009 1.705 0.161 0.670 0.800 0.600 CB 0.968 Z: 9 10.676 1.874 0.350 0.784 1.000 0.625 CB 1.163 9 residues pruned to eliminate duplicates Z: 10 9.619 1.906 0.238 0.591 0.889 0.667 CB 1.401 10 residues pruned to eliminate duplicates Z: 9 9.292 1.841 0.345 0.707 1.000 0.625 CB 1.100 9 residues pruned to eliminate duplicates Z: 13 9.967 1.865 0.281 0.587 0.917 0.750 CB 1.208 12 residues pruned to eliminate duplicates Z: 7 9.700 1.918 0.244 0.815 0.833 0.833 CB 1.515 7 residues pruned to eliminate duplicates Z: 8 8.454 2.062 0.076 0.652 0.857 0.714 CB 1.458 8 residues pruned to eliminate duplicates Z: 6 6.668 1.998 0.097 0.860 1.000 1.000 CB 1.000 6 residues pruned to eliminate duplicates Z: 12 6.294 1.766 0.326 0.541 0.727 0.545 CB 1.070 10 residues pruned to eliminate duplicates Z: 9 12.186 1.906 0.322 0.809 0.875 0.875 CB 1.492 9 residues pruned to eliminate duplicates Z: 12 6.160 1.705 0.208 0.459 0.818 0.636 CB 1.150 12 residues pruned to eliminate duplicates Z: 10 5.246 1.700 0.135 0.380 0.778 0.333 CB 1.324 Z: 11 14.692 1.962 0.313 0.890 1.000 0.900 CB 1.297 25 residues pruned to eliminate duplicates Z: 8 11.733 1.812 0.539 0.815 1.000 0.714 CB 1.209 8 residues pruned to eliminate duplicates Z: 7 7.614 2.108 0.436 0.560 0.667 0.333 CB 1.453 7 residues pruned to eliminate duplicates Z: 8 8.262 2.061 0.637 0.591 0.571 0.571 CB 1.485 19 residues pruned to eliminate duplicates Z: 10 6.916 2.036 0.552 0.360 0.556 0.111 N 1.527 10 residues pruned to eliminate duplicates Z: 9 6.599 1.973 0.772 0.263 0.625 0.125 CB 1.399 Z: 14 18.379 1.838 0.715 0.661 0.923 0.692 O 1.509 9 residues pruned to eliminate duplicates Z: 11 19.005 2.129 0.788 0.756 0.900 0.600 O 1.396 13 residues pruned to eliminate duplicates Z: 12 15.560 1.989 0.492 0.755 0.909 0.727 O 1.385 12 residues pruned to eliminate duplicates Z: 12 16.374 2.089 0.662 0.687 0.727 0.455 O 1.647 11 residues pruned to eliminate duplicates Z: 14 13.315 1.915 0.780 0.561 0.692 0.462 CB 1.475 14 residues pruned to eliminate duplicates Z: 18 8.116 1.935 0.433 0.264 0.706 0.412 CB 1.316 18 residues pruned to eliminate duplicates Z: 12 12.611 2.027 0.587 0.576 0.727 0.636 O 1.510 12 residues pruned to eliminate duplicates Z: 12 9.061 1.968 0.478 0.694 0.545 0.182 CB 1.442 12 residues pruned to eliminate duplicates Z: 21 10.529 1.901 0.455 0.383 0.650 0.300 CB 1.484 19 residues pruned to eliminate duplicates Z: 13 18.074 1.889 0.601 0.797 0.917 0.667 O 1.451 14 residues pruned to eliminate duplicates Z: 6 7.497 1.582 0.444 0.686 1.000 0.400 O 1.239 6 residues pruned to eliminate duplicates Z: 7 6.056 1.683 0.127 0.493 1.000 0.833 CB 1.313 8 residues pruned to eliminate duplicates Z: 8 7.881 1.283 0.418 0.898 1.000 0.714 C 1.171 4 residues pruned to eliminate duplicates Z: 6 5.631 1.671 0.267 0.394 1.000 0.800 O 1.330 7 residues pruned to eliminate duplicates 161 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 7 D: 6 E: 6 F: 20 G: 6 H: 27 I: 9 J: 9 K: 6 L: 13 M: 11 N: 14 O: 8 P: 6 CC for partial structure against native data = 13.81 % ------------------------------------------------------------------------------ Global autotracing cycle 6 = 0.300, Contrast = 0.598, Connect. = 0.590 for dens.mod. cycle 1 = 0.300, Contrast = 0.715, Connect. = 0.631 for dens.mod. cycle 2 = 0.300, Contrast = 0.760, Connect. = 0.667 for dens.mod. cycle 3 = 0.300, Contrast = 0.755, Connect. = 0.676 for dens.mod. cycle 4 = 0.300, Contrast = 0.754, Connect. = 0.681 for dens.mod. cycle 5 = 0.300, Contrast = 0.750, Connect. = 0.686 for dens.mod. cycle 6 = 0.300, Contrast = 0.748, Connect. = 0.689 for dens.mod. cycle 7 = 0.300, Contrast = 0.745, Connect. = 0.691 for dens.mod. cycle 8 = 0.300, Contrast = 0.742, Connect. = 0.692 for dens.mod. cycle 9 = 0.300, Contrast = 0.739, Connect. = 0.694 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1554 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 322 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 2.141 1.787 -0.045 0.334 0.500 0.500 CB 1.229 B: 8 2.743 1.999 0.055 0.267 0.571 0.429 N 1.122 C: 25 16.285 1.949 0.434 0.541 0.792 0.542 CB 1.443 D: 11 6.229 1.754 0.327 0.403 0.700 0.500 CB 1.339 E: 8 12.659 2.055 0.527 0.800 0.857 0.714 CB 1.369 8 residues pruned to eliminate duplicates F: 15 12.777 1.818 0.485 0.549 0.929 0.571 CB 1.298 13 residues pruned to eliminate duplicates G: 11 14.580 1.991 0.465 0.896 1.000 0.900 CB 1.132 12 residues pruned to eliminate duplicates H: 12 12.847 1.698 0.597 0.796 1.000 0.545 CB 1.102 I: 8 8.085 1.856 0.419 0.856 0.857 0.571 CB 0.998 J: 13 4.202 1.643 0.337 0.146 0.750 0.250 N 1.139 K: 8 7.637 1.963 0.397 0.837 0.857 0.857 CB 0.918 L: 6 5.097 1.833 0.470 0.667 0.800 0.800 CB 0.906 M: 12 5.429 1.823 -0.069 0.506 1.000 0.545 CB 0.959 N: 11 10.547 1.886 0.340 0.757 0.900 0.600 CB 1.167 O: 9 11.935 1.877 0.428 0.828 1.000 0.625 CB 1.186 P: 7 11.203 1.906 0.914 0.877 0.833 0.833 CB 1.093 Q: 11 9.117 2.086 0.342 0.645 0.900 0.700 CB 0.999 R: 7 10.023 1.837 0.834 0.693 1.000 0.667 CB 1.017 9 residues pruned to eliminate duplicates S: 6 7.661 1.884 0.148 0.789 1.000 0.800 CB 1.229 T: 12 6.456 1.724 0.471 0.399 0.818 0.636 CB 1.043 U: 9 3.157 1.532 0.401 0.318 0.750 0.250 CB 0.848 V: 6 4.274 1.901 0.211 0.411 0.800 0.400 CB 1.139 W: 6 3.434 1.536 0.050 0.483 0.800 0.600 CB 1.211 X: 8 9.147 1.849 0.299 0.679 0.857 0.857 CB 1.424 5 residues pruned to eliminate duplicates Y: 9 9.289 2.042 0.086 0.886 1.000 1.000 CB 1.068 8 residues pruned to eliminate duplicates Z: 9 6.068 2.037 -0.049 0.484 0.875 0.625 CB 1.287 Z: 8 10.076 1.857 0.480 0.827 1.000 0.571 CB 1.044 6 residues pruned to eliminate duplicates Z: 14 10.024 1.886 0.344 0.444 0.769 0.462 CB 1.510 Z: 12 8.349 1.904 0.693 0.668 0.636 0.545 CB 1.051 Z: 9 2.758 1.489 -0.165 0.281 1.000 0.375 CB 1.005 Z: 10 9.826 1.827 0.414 0.497 0.889 0.444 CB 1.431 Z: 7 6.512 2.059 0.064 0.684 1.000 0.667 CB 1.025 6 residues pruned to eliminate duplicates Z: 6 5.025 1.421 0.538 0.621 0.800 0.600 O 1.147 6 1.291 1.512 0.160 0.345 0.800 0.600 N 0.487 ? Z: 7 2.252 1.444 0.193 0.458 0.667 0.500 CB 0.836 Z: 7 9.793 1.770 0.605 0.683 0.833 0.667 CB 1.427 7 residues pruned to eliminate duplicates Z: 6 4.126 1.841 0.266 0.523 0.800 0.600 CB 0.968 Z: 6 6.055 1.443 1.051 0.305 1.000 0.400 CB 1.136 Z: 7 4.640 1.814 0.520 0.799 0.500 0.333 CB 1.057 Z: 6 5.176 1.737 0.181 0.625 0.800 0.600 CB 1.254 Z: 11 5.306 1.917 0.012 0.451 0.800 0.500 CB 1.137 Z: 7 5.865 2.019 0.214 0.572 0.833 0.667 CB 1.093 7 residues pruned to eliminate duplicates Z: 7 6.279 1.632 0.558 0.659 0.833 0.833 CB 1.044 Z: 12 3.426 1.481 0.462 0.275 0.545 0.273 CB 1.129 Z: 8 5.400 2.003 0.213 0.567 0.857 0.571 CB 0.919 8 residues pruned to eliminate duplicates 8 1.930 1.503 0.120 0.335 0.714 0.143 O 0.726 ? Z: 6 5.034 1.560 0.383 0.537 1.000 0.800 N 1.007 Z: 15 8.103 1.574 0.447 0.456 0.929 0.500 N 1.071 Z: 10 9.683 1.979 0.329 0.858 0.778 0.778 CB 1.162 10 residues pruned to eliminate duplicates Z: 19 10.329 1.822 0.351 0.368 0.889 0.556 CB 1.281 20 residues pruned to eliminate duplicates Z: 11 12.148 1.960 0.303 0.708 0.900 0.500 CB 1.383 11 residues pruned to eliminate duplicates Z: 6 3.576 1.419 0.365 0.624 0.600 0.600 N 1.224 Z: 9 3.218 1.454 0.220 0.281 0.875 0.625 CB 0.939 Z: 6 3.195 1.416 0.183 0.599 0.800 0.800 CB 0.970 6 residues pruned to eliminate duplicates Z: 6 4.484 1.404 0.393 0.760 1.000 0.600 CB 0.814 Z: 7 2.886 1.143 0.293 0.830 1.000 0.833 CB 0.599 6 1.649 1.515 0.619 0.201 0.600 0.400 CB 0.715 ? Z: 12 8.914 1.936 0.651 0.855 1.000 0.818 CB 0.621 16 residues pruned to eliminate duplicates Z: 6 2.138 1.571 0.243 0.346 0.600 0.600 N 0.965 Z: 6 2.913 1.590 0.122 0.380 0.800 0.600 O 1.037 6 1.215 1.327 -0.137 0.302 0.600 0.400 N 0.986 ? Z: 9 4.087 1.746 0.071 0.354 0.875 0.500 CB 1.034 9 residues pruned to eliminate duplicates Z: 9 2.716 1.735 0.139 0.118 0.625 0.375 CB 1.258 Z: 6 3.851 1.643 0.454 0.473 0.600 0.600 N 1.235 Z: 6 2.439 1.766 0.256 0.384 0.600 0.600 CB 0.927 Z: 10 5.076 1.953 0.135 0.329 0.778 0.444 CB 1.185 10 residues pruned to eliminate duplicates Z: 14 10.795 1.919 0.264 0.473 0.923 0.615 CB 1.375 28 residues pruned to eliminate duplicates Z: 12 4.186 1.690 0.088 0.213 0.818 0.545 N 1.176 Z: 7 8.849 1.777 0.770 0.770 0.833 0.667 O 1.086 7 1.650 1.654 0.400 0.087 0.500 0.333 O 0.992 ? Z: 6 6.805 1.431 0.538 0.843 1.000 0.800 CB 1.030 5 residues pruned to eliminate duplicates Z: 7 3.103 1.245 0.431 0.349 0.833 0.500 O 1.005 6 1.874 1.293 0.399 0.448 0.800 0.400 O 0.611 ? Z: 10 9.156 1.532 0.924 0.830 0.889 0.667 CB 0.876 Z: 9 4.056 1.374 0.258 0.556 1.000 0.625 N 0.785 9 residues pruned to eliminate duplicates Z: 10 13.014 1.917 0.354 0.679 1.000 0.778 CB 1.418 21 residues pruned to eliminate duplicates Z: 17 10.581 1.855 0.305 0.498 0.875 0.500 CB 1.251 17 residues pruned to eliminate duplicates Z: 9 4.402 1.623 0.453 0.406 0.750 0.500 CB 0.971 Z: 6 2.321 1.357 0.233 0.454 0.600 0.600 N 1.084 Z: 9 4.428 1.859 0.002 0.538 0.750 0.375 CB 1.080 Z: 6 3.957 1.193 0.447 0.684 1.000 0.800 CB 0.865 Z: 9 4.524 1.628 0.391 0.443 0.750 0.625 N 0.999 Using tripeptides from previous cycle as seeds Z: 8 6.970 1.828 0.512 0.432 0.857 0.286 CB 1.193 13 residues pruned to eliminate duplicates Z: 7 4.053 1.655 0.048 0.531 0.833 0.167 CB 1.110 7 residues pruned to eliminate duplicates Z: 7 7.056 1.955 0.271 0.195 1.000 0.333 N 1.670 12 residues pruned to eliminate duplicates 6 1.475 1.738 -0.262 0.247 1.000 0.400 CB 0.689 ? Z: 6 3.198 1.718 0.011 0.455 0.800 0.800 N 1.077 4 residues pruned to eliminate duplicates Z: 7 3.354 1.335 0.583 0.537 0.833 0.500 CB 0.750 Z: 7 5.200 1.440 0.968 0.434 1.000 0.500 N 0.802 Z: 7 9.912 1.620 0.660 0.702 1.000 0.833 CB 1.252 13 residues pruned to eliminate duplicates Z: 6 9.737 1.739 0.550 0.857 1.000 0.800 CB 1.190 6 residues pruned to eliminate duplicates Z: 9 6.111 1.643 0.355 0.605 1.000 0.375 CB 0.879 9 residues pruned to eliminate duplicates Z: 10 7.637 1.720 0.199 0.583 0.889 0.444 CB 1.283 10 residues pruned to eliminate duplicates Z: 6 9.123 1.442 1.079 0.790 1.000 0.800 CB 1.055 Z: 6 3.059 1.362 0.889 0.739 0.600 0.200 CB 0.715 6 residues pruned to eliminate duplicates Z: 12 14.433 2.060 0.296 0.636 0.909 0.909 CB 1.578 12 residues pruned to eliminate duplicates Z: 12 17.529 2.070 0.359 0.656 1.000 0.636 CB 1.625 27 residues pruned to eliminate duplicates Z: 10 17.169 2.029 0.539 0.801 0.889 0.778 CB 1.584 10 residues pruned to eliminate duplicates Z: 12 10.834 1.968 0.325 0.602 0.727 0.636 CB 1.562 12 residues pruned to eliminate duplicates Z: 11 12.449 2.048 0.446 0.603 0.800 0.300 CB 1.506 11 residues pruned to eliminate duplicates Z: 11 15.145 2.012 0.492 0.693 0.900 0.500 CB 1.485 11 residues pruned to eliminate duplicates Z: 13 8.787 1.960 0.164 0.508 0.833 0.333 CB 1.324 13 residues pruned to eliminate duplicates Z: 11 10.964 2.066 0.427 0.614 0.800 0.700 CB 1.320 11 residues pruned to eliminate duplicates Z: 12 11.298 2.056 0.266 0.559 0.818 0.545 CB 1.510 11 residues pruned to eliminate duplicates 6 1.255 1.249 0.483 0.272 0.400 0.000 CB 0.982 ? Z: 15 13.035 1.801 0.631 0.739 0.857 0.357 CB 1.117 13 residues pruned to eliminate duplicates Z: 6 2.608 1.455 0.095 0.365 1.000 0.800 N 0.847 6 residues pruned to eliminate duplicates Z: 9 14.325 2.114 0.490 0.766 1.000 0.750 CB 1.271 9 residues pruned to eliminate duplicates Z: 17 7.613 1.629 0.635 0.294 0.750 0.500 CB 1.200 11 residues pruned to eliminate duplicates Z: 6 8.825 1.488 0.564 0.853 1.000 0.400 CA 1.253 Z: 7 6.918 1.366 0.349 0.850 1.000 0.667 CA 1.135 7 residues pruned to eliminate duplicates Z: 7 5.504 1.529 0.353 0.663 0.667 0.500 O 1.401 7 residues pruned to eliminate duplicates Z: 8 6.941 1.528 0.596 0.622 0.714 0.571 N 1.342 6 residues pruned to eliminate duplicates Z: 9 7.754 1.362 0.259 0.802 1.000 0.875 N 1.228 8 residues pruned to eliminate duplicates Z: 8 8.959 1.319 0.563 0.782 1.000 0.714 O 1.281 8 residues pruned to eliminate duplicates Z: 9 3.191 1.346 0.334 0.416 0.625 0.250 O 1.098 9 residues pruned to eliminate duplicates Z: 7 3.907 1.727 0.032 0.479 0.667 0.333 O 1.371 Z: 9 11.877 1.708 0.752 0.872 1.000 0.625 CB 1.022 5 residues pruned to eliminate duplicates Z: 8 13.556 1.957 0.807 0.805 1.000 0.571 O 1.111 20 residues pruned to eliminate duplicates Z: 9 11.088 1.802 0.916 0.820 0.750 0.750 O 1.147 9 residues pruned to eliminate duplicates Z: 6 9.655 1.924 0.413 0.869 1.000 1.000 O 1.160 6 residues pruned to eliminate duplicates Z: 6 2.766 1.962 0.394 0.597 1.000 0.800 CB 0.412 6 residues pruned to eliminate duplicates Z: 7 4.305 1.812 0.303 0.408 0.667 0.333 CB 1.230 5 residues pruned to eliminate duplicates Z: 6 6.720 1.673 0.802 0.616 0.800 0.600 CB 1.116 Z: 8 3.997 1.781 0.236 0.223 0.857 0.714 CB 1.107 Z: 9 6.939 1.932 -0.091 0.736 1.000 0.375 CB 1.130 17 residues pruned to eliminate duplicates Z: 14 7.348 1.851 0.105 0.374 0.846 0.308 CB 1.348 14 residues pruned to eliminate duplicates Z: 9 8.045 2.065 0.197 0.751 0.875 0.750 CB 1.051 9 residues pruned to eliminate duplicates Z: 9 7.877 2.011 0.091 0.710 0.875 0.625 CB 1.200 9 residues pruned to eliminate duplicates Z: 6 9.666 2.132 0.584 0.839 0.800 0.800 CB 1.195 6 residues pruned to eliminate duplicates Z: 9 5.024 1.813 0.226 0.531 0.875 0.750 CB 0.885 9 residues pruned to eliminate duplicates Z: 11 8.314 1.982 0.077 0.634 0.900 0.600 CB 1.208 11 residues pruned to eliminate duplicates Z: 8 8.699 2.019 0.430 0.678 0.857 0.857 CB 1.127 8 residues pruned to eliminate duplicates Z: 14 10.015 2.002 0.115 0.516 0.846 0.615 CB 1.448 12 residues pruned to eliminate duplicates Z: 9 13.069 1.979 0.317 0.736 1.000 0.625 CB 1.435 9 residues pruned to eliminate duplicates Z: 7 9.214 2.152 0.066 0.817 0.833 0.667 CB 1.495 7 residues pruned to eliminate duplicates Z: 9 17.286 2.152 0.388 0.760 1.000 0.625 N 1.624 11 residues pruned to eliminate duplicates Z: 9 12.220 2.110 0.123 0.854 1.000 0.750 CB 1.347 9 residues pruned to eliminate duplicates Z: 12 8.709 1.880 0.128 0.626 0.818 0.727 CB 1.344 12 residues pruned to eliminate duplicates Z: 7 14.988 2.105 0.596 0.777 1.000 0.667 CB 1.426 6 residues pruned to eliminate duplicates Z: 11 15.845 1.921 0.552 0.809 1.000 0.700 CB 1.284 11 residues pruned to eliminate duplicates Z: 10 14.002 2.076 0.229 0.882 1.000 0.889 CB 1.324 10 residues pruned to eliminate duplicates Z: 6 8.089 1.808 0.961 0.758 0.600 0.600 O 1.351 6 residues pruned to eliminate duplicates Z: 7 3.002 2.265 -0.020 0.151 0.500 0.000 CB 1.697 Z: 12 9.276 2.047 0.622 0.574 0.636 0.364 CB 1.233 7 residues pruned to eliminate duplicates Z: 11 14.285 2.010 0.459 0.794 0.800 0.700 O 1.488 11 residues pruned to eliminate duplicates Z: 11 13.809 1.892 0.542 0.874 0.900 0.700 O 1.210 10 residues pruned to eliminate duplicates Z: 6 6.429 2.120 0.284 0.754 0.800 0.600 O 1.053 Z: 16 14.379 1.784 0.722 0.737 0.733 0.533 O 1.332 59 residues pruned to eliminate duplicates Z: 14 19.352 1.780 0.697 0.888 0.923 0.692 O 1.387 14 residues pruned to eliminate duplicates Z: 13 10.256 1.912 0.591 0.576 0.667 0.583 O 1.357 13 residues pruned to eliminate duplicates Z: 11 14.333 2.150 0.627 0.602 0.700 0.400 CB 1.680 11 residues pruned to eliminate duplicates Z: 9 10.850 1.846 0.643 0.648 0.875 0.750 N 1.259 9 residues pruned to eliminate duplicates Z: 10 8.427 1.649 0.693 0.559 0.778 0.556 N 1.221 10 residues pruned to eliminate duplicates Z: 6 13.669 1.832 0.610 0.835 1.000 0.600 O 1.552 6 residues pruned to eliminate duplicates Z: 8 6.354 1.304 0.557 0.855 0.857 0.714 N 1.019 Z: 6 4.445 1.463 0.291 0.482 1.000 0.800 O 1.072 4 residues pruned to eliminate duplicates 156 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 19 D: 6 E: 33 F: 9 G: 8 H: 7 I: 6 J: 19 K: 10 L: 14 M: 7 CC for partial structure against native data = 12.61 % ------------------------------------------------------------------------------ Global autotracing cycle 7 = 0.300, Contrast = 0.585, Connect. = 0.583 for dens.mod. cycle 1 = 0.300, Contrast = 0.695, Connect. = 0.624 for dens.mod. cycle 2 = 0.300, Contrast = 0.741, Connect. = 0.661 for dens.mod. cycle 3 = 0.300, Contrast = 0.740, Connect. = 0.673 for dens.mod. cycle 4 = 0.300, Contrast = 0.739, Connect. = 0.680 for dens.mod. cycle 5 = 0.300, Contrast = 0.734, Connect. = 0.686 for dens.mod. cycle 6 = 0.300, Contrast = 0.731, Connect. = 0.689 for dens.mod. cycle 7 = 0.300, Contrast = 0.726, Connect. = 0.692 for dens.mod. cycle 8 = 0.300, Contrast = 0.724, Connect. = 0.694 for dens.mod. cycle 9 = 0.300, Contrast = 0.720, Connect. = 0.695 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1607 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 322 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 6.340 2.043 -0.074 0.391 1.000 0.889 CB 1.255 B: 8 10.358 1.854 0.394 0.682 1.000 0.286 CB 1.281 C: 11 12.494 1.900 0.784 0.361 0.900 0.500 N 1.504 D: 11 16.403 2.038 0.466 0.863 0.900 0.800 CB 1.415 E: 8 4.884 1.679 0.789 0.188 0.714 0.143 O 1.251 F: 6 4.384 1.882 -0.158 0.378 1.000 0.600 CB 1.410 G: 7 6.181 1.818 0.322 0.608 1.000 0.667 CB 0.948 H: 9 7.751 2.015 -0.013 0.644 1.000 0.500 CB 1.205 I: 8 6.690 1.611 0.075 0.797 0.857 0.714 CB 1.313 J: 7 3.356 1.547 0.165 0.725 0.667 0.667 CB 0.931 K: 8 6.878 2.041 0.297 0.484 0.857 0.571 CB 1.165 7 residues pruned to eliminate duplicates L: 8 5.412 1.819 0.026 0.336 0.857 0.714 O 1.530 M: 7 5.871 1.907 0.177 0.483 0.833 0.667 O 1.303 N: 6 9.397 1.730 0.227 0.821 1.000 0.800 CB 1.499 6 residues pruned to eliminate duplicates O: 8 7.297 1.602 0.188 0.859 1.000 1.000 CB 1.066 8 residues pruned to eliminate duplicates P: 8 4.743 1.648 0.174 0.465 0.857 0.714 CB 1.120 Q: 12 14.799 2.003 0.478 0.828 0.909 0.818 CB 1.248 11 residues pruned to eliminate duplicates R: 8 3.055 1.822 -0.297 0.451 0.857 0.429 CB 1.106 S: 7 2.414 1.389 0.030 0.554 0.833 0.667 CB 0.784 T: 6 9.470 2.072 0.377 0.737 0.800 0.800 CB 1.500 U: 6 7.014 1.577 0.488 0.780 1.000 0.600 O 1.044 V: 7 11.772 1.753 1.083 0.629 1.000 0.833 CB 1.166 W: 9 5.070 2.102 -0.199 0.445 1.000 0.500 CB 1.126 9 residues pruned to eliminate duplicates X: 6 3.301 1.438 -0.145 0.834 1.000 0.800 CB 0.900 Y: 7 7.153 1.511 0.527 0.874 1.000 1.000 CB 0.922 Z: 15 20.707 1.806 0.486 0.871 1.000 0.857 O 1.504 8 residues pruned to eliminate duplicates Z: 12 14.439 1.739 0.573 0.690 0.909 0.636 N 1.471 12 residues pruned to eliminate duplicates Z: 9 5.068 1.615 0.803 0.458 0.625 0.500 O 1.028 Z: 9 7.661 2.072 0.497 0.899 1.000 0.750 CB 0.624 Z: 10 5.280 1.658 0.638 0.387 0.778 0.333 CB 0.939 9 residues pruned to eliminate duplicates Z: 9 3.911 1.599 0.503 0.316 0.750 0.375 CB 0.941 Z: 8 5.245 1.560 0.718 0.345 0.714 0.571 CB 1.226 Z: 9 9.749 1.911 0.553 0.636 0.875 0.625 CB 1.168 Z: 8 2.465 1.648 0.463 0.285 0.571 0.429 N 0.861 Z: 8 3.852 1.191 0.201 0.837 1.000 0.857 CB 0.761 Z: 11 11.081 1.868 0.427 0.587 1.000 0.600 CB 1.210 9 residues pruned to eliminate duplicates Z: 8 4.731 1.459 0.297 0.448 0.857 0.429 CB 1.163 Z: 6 3.924 1.597 0.375 0.311 0.800 0.600 N 1.232 Z: 8 6.894 1.744 0.411 0.791 0.857 0.714 CB 0.957 7 residues pruned to eliminate duplicates Z: 8 4.191 2.151 0.137 0.516 0.714 0.714 CB 0.893 Z: 10 13.884 2.059 0.359 0.733 0.889 0.778 O 1.508 9 residues pruned to eliminate duplicates Z: 6 4.626 1.564 0.944 0.355 0.600 0.600 CB 1.326 Z: 8 2.458 1.234 0.386 0.420 0.714 0.429 CB 0.827 Z: 6 3.432 1.592 0.246 0.457 0.800 0.600 CB 1.010 Z: 11 3.929 1.543 0.540 0.168 0.800 0.500 CB 0.978 Z: 16 9.478 1.669 0.632 0.546 0.867 0.600 CB 0.991 15 residues pruned to eliminate duplicates Z: 6 5.328 1.828 -0.179 0.867 1.000 1.000 O 1.162 Z: 6 3.301 1.501 0.476 0.293 0.800 0.400 N 1.050 Z: 12 3.699 1.731 0.411 0.155 0.727 0.273 CB 0.958 Z: 9 9.368 1.800 0.465 0.661 0.875 0.750 O 1.237 9 residues pruned to eliminate duplicates Z: 6 2.645 1.681 0.215 0.333 0.800 0.400 CB 0.869 6 residues pruned to eliminate duplicates Z: 7 7.273 1.674 0.631 0.660 0.833 0.167 N 1.124 Z: 9 2.438 1.186 0.518 0.216 0.750 0.375 O 0.892 Z: 6 4.748 1.620 0.221 0.387 1.000 0.600 O 1.210 6 1.817 1.473 -0.129 0.518 0.600 0.400 CB 1.038 ? Z: 11 4.347 1.812 0.092 0.166 0.900 0.300 CB 1.158 Z: 13 5.630 1.950 0.218 0.184 0.833 0.583 CB 1.200 33 residues pruned to eliminate duplicates Z: 9 11.286 1.970 0.235 0.812 1.000 0.750 CB 1.250 Z: 8 3.504 1.367 0.654 0.334 0.714 0.429 N 0.984 Z: 7 3.747 1.451 0.497 0.346 0.667 0.500 CB 1.248 Z: 15 7.399 1.752 0.608 0.285 0.714 0.357 CB 1.251 11 residues pruned to eliminate duplicates Z: 7 3.725 1.567 0.294 0.571 0.500 0.500 CB 1.401 Z: 7 4.381 1.631 0.341 0.423 0.667 0.500 N 1.329 7 residues pruned to eliminate duplicates Z: 7 3.275 1.580 0.355 0.505 0.833 0.500 N 0.746 6 1.728 1.653 0.145 0.280 0.600 0.600 N 0.873 ? Z: 7 3.743 1.633 0.416 0.342 0.667 0.500 O 1.177 Z: 9 2.498 1.455 0.527 0.155 0.750 0.250 N 0.809 Z: 7 3.180 1.390 0.618 0.534 0.500 0.500 O 1.117 Z: 14 11.098 1.728 0.565 0.672 0.769 0.462 CB 1.263 14 residues pruned to eliminate duplicates Z: 10 3.369 1.547 -0.026 0.429 0.778 0.111 N 1.032 Z: 10 3.114 1.449 0.558 0.316 0.556 0.444 N 1.015 Z: 6 4.258 1.535 0.452 0.804 0.600 0.400 CB 1.093 8 1.331 1.661 0.277 0.347 0.714 0.571 CB 0.392 ? Z: 11 9.805 1.831 0.634 0.859 0.900 0.800 CB 0.847 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 10 9.395 1.702 0.508 0.769 0.889 0.667 CB 1.082 Z: 9 7.627 1.645 0.702 0.799 0.750 0.375 CB 0.989 9 residues pruned to eliminate duplicates Z: 10 6.484 1.689 0.697 0.571 0.667 0.111 CB 1.056 10 residues pruned to eliminate duplicates Z: 11 7.860 1.713 0.632 0.605 0.700 0.300 CB 1.149 11 residues pruned to eliminate duplicates Z: 9 11.358 1.693 0.560 0.805 1.000 0.625 CB 1.165 17 residues pruned to eliminate duplicates Z: 6 14.796 1.928 0.794 0.758 1.000 0.200 CB 1.521 8 residues pruned to eliminate duplicates Z: 8 13.109 1.780 0.767 0.814 1.000 0.571 CB 1.199 8 residues pruned to eliminate duplicates Z: 7 9.538 1.763 0.767 0.792 0.833 0.333 CB 1.161 7 residues pruned to eliminate duplicates Z: 7 3.257 1.591 -0.103 0.424 0.833 0.500 CB 1.209 6 1.892 1.526 0.299 0.283 0.600 0.000 CB 0.908 ? Z: 6 5.360 1.733 0.384 0.596 0.800 0.400 N 1.140 Z: 6 7.201 1.867 0.762 0.279 0.800 0.400 O 1.570 14 residues pruned to eliminate duplicates Z: 10 4.595 1.303 0.691 0.386 0.778 0.444 CB 1.008 Z: 7 5.731 1.720 0.716 0.364 0.667 0.333 N 1.376 Z: 6 5.966 1.743 0.655 0.691 0.800 0.600 CB 0.971 6 residues pruned to eliminate duplicates Z: 6 7.369 1.833 0.356 0.751 1.000 0.400 CB 1.060 13 residues pruned to eliminate duplicates Z: 8 10.079 1.792 0.443 0.700 0.857 0.429 CB 1.432 10 residues pruned to eliminate duplicates Z: 6 7.805 1.766 1.065 0.818 1.000 0.800 CB 0.726 Z: 6 5.896 1.779 0.814 0.721 1.000 0.400 CB 0.670 6 residues pruned to eliminate duplicates Z: 9 6.568 1.524 0.771 0.644 1.000 0.625 CB 0.752 6 residues pruned to eliminate duplicates Z: 13 19.245 1.997 0.311 0.915 1.000 0.750 CB 1.500 13 residues pruned to eliminate duplicates Z: 12 13.463 2.028 0.430 0.854 0.909 0.727 CB 1.137 12 residues pruned to eliminate duplicates Z: 7 10.775 2.180 0.193 0.660 1.000 0.833 CB 1.459 7 residues pruned to eliminate duplicates Z: 11 11.166 1.972 0.488 0.506 0.900 0.600 CB 1.329 11 residues pruned to eliminate duplicates Z: 10 9.990 1.976 0.340 0.735 0.889 0.667 CB 1.146 10 residues pruned to eliminate duplicates Z: 9 12.389 2.095 0.623 0.622 0.875 0.500 CB 1.312 9 residues pruned to eliminate duplicates Z: 10 14.342 2.095 0.287 0.697 0.889 0.667 N 1.667 10 residues pruned to eliminate duplicates Z: 13 5.170 1.786 0.319 0.406 0.583 0.333 CB 1.198 13 residues pruned to eliminate duplicates Z: 13 7.366 1.901 0.711 0.530 0.750 0.250 CB 0.846 13 residues pruned to eliminate duplicates Z: 11 17.247 2.004 0.748 0.812 0.900 0.600 CB 1.318 11 residues pruned to eliminate duplicates Z: 10 10.077 1.925 0.747 0.713 0.667 0.333 N 1.234 10 residues pruned to eliminate duplicates Z: 10 7.812 1.793 0.596 0.570 0.778 0.222 N 1.093 8 residues pruned to eliminate duplicates Z: 6 3.817 1.545 0.450 0.362 0.800 0.600 CB 1.105 6 residues pruned to eliminate duplicates Z: 12 9.828 1.918 0.428 0.534 0.909 0.636 CB 1.151 12 residues pruned to eliminate duplicates Z: 10 5.083 1.809 0.366 0.266 0.667 0.444 CB 1.343 10 residues pruned to eliminate duplicates Z: 10 10.929 2.009 0.529 0.565 1.000 0.889 CB 1.114 10 residues pruned to eliminate duplicates Z: 11 4.749 1.783 0.716 0.281 0.700 0.300 CB 0.898 11 residues pruned to eliminate duplicates Z: 12 13.712 1.876 0.481 0.826 1.000 1.000 CB 1.122 12 residues pruned to eliminate duplicates Z: 7 3.529 1.510 -0.023 0.694 0.667 0.333 CB 1.227 Z: 8 4.491 1.555 0.035 0.658 0.857 0.429 CB 1.062 7 residues pruned to eliminate duplicates Z: 8 6.697 1.306 0.418 0.701 1.000 0.286 N 1.138 7 residues pruned to eliminate duplicates Z: 9 5.372 1.308 0.257 0.716 0.875 0.750 CB 1.086 8 residues pruned to eliminate duplicates Z: 7 2.799 1.095 0.447 0.610 0.833 0.667 N 0.779 6 residues pruned to eliminate duplicates Z: 10 5.125 1.299 0.116 0.711 1.000 0.667 CB 0.973 10 residues pruned to eliminate duplicates Z: 8 5.388 1.765 0.188 0.450 0.714 0.286 N 1.431 7 residues pruned to eliminate duplicates Z: 6 2.808 1.540 0.976 0.863 1.000 0.800 CB 0.303 Z: 8 6.254 1.689 0.657 0.664 0.857 0.571 CB 0.847 6 residues pruned to eliminate duplicates Z: 8 6.451 1.568 1.024 0.803 0.857 0.714 CB 0.688 8 residues pruned to eliminate duplicates 7 1.082 1.599 -0.032 0.176 0.500 0.333 CB 0.844 ? Z: 7 2.636 1.577 0.309 0.196 0.667 0.000 CB 1.123 6 1.491 1.958 0.362 0.527 0.600 0.400 CB 0.406 ? Z: 6 6.345 1.808 0.112 0.750 1.000 0.600 CB 1.129 Z: 6 2.209 1.791 0.197 0.405 0.400 0.000 N 1.272 5 residues pruned to eliminate duplicates Z: 14 8.991 1.985 0.095 0.549 0.846 0.615 CB 1.292 8 residues pruned to eliminate duplicates Z: 10 12.981 1.968 0.062 0.846 1.000 0.667 CB 1.538 17 residues pruned to eliminate duplicates Z: 16 6.913 1.913 0.195 0.370 0.733 0.333 CB 1.225 16 residues pruned to eliminate duplicates Z: 19 9.052 1.865 0.179 0.377 0.833 0.444 CB 1.327 25 residues pruned to eliminate duplicates Z: 15 12.272 1.991 0.155 0.493 1.000 0.429 CB 1.436 18 residues pruned to eliminate duplicates Z: 11 14.888 1.850 0.622 0.733 0.900 0.800 CB 1.413 10 residues pruned to eliminate duplicates Z: 7 10.171 2.139 0.237 0.667 1.000 0.833 CB 1.345 7 residues pruned to eliminate duplicates Z: 15 12.467 2.031 0.197 0.445 0.929 0.643 CB 1.561 15 residues pruned to eliminate duplicates Z: 16 10.802 2.016 0.230 0.432 0.933 0.533 CB 1.293 16 residues pruned to eliminate duplicates Z: 19 8.597 1.885 0.221 0.427 0.778 0.611 CB 1.220 19 residues pruned to eliminate duplicates Z: 14 15.855 2.081 0.308 0.537 1.000 0.692 CB 1.558 16 residues pruned to eliminate duplicates Z: 11 10.536 1.826 0.292 0.678 1.000 0.600 CB 1.199 9 residues pruned to eliminate duplicates Z: 9 13.328 1.912 0.371 0.874 1.000 0.875 CB 1.308 11 residues pruned to eliminate duplicates Z: 11 16.045 1.840 0.604 0.797 0.900 0.800 CB 1.473 9 residues pruned to eliminate duplicates Z: 10 14.277 1.928 0.370 0.837 1.000 0.778 CB 1.347 10 residues pruned to eliminate duplicates Z: 8 12.131 1.971 0.574 0.689 0.857 0.286 CB 1.449 8 residues pruned to eliminate duplicates Z: 8 14.209 2.170 0.423 0.800 1.000 0.857 CB 1.338 8 residues pruned to eliminate duplicates Z: 9 8.099 1.850 0.480 0.521 0.875 0.625 CB 1.171 9 residues pruned to eliminate duplicates Z: 8 10.904 2.044 0.251 0.607 1.000 0.143 CB 1.456 8 residues pruned to eliminate duplicates Z: 7 11.811 2.067 0.638 0.629 0.833 0.667 N 1.513 7 residues pruned to eliminate duplicates Z: 11 11.681 1.947 0.431 0.618 0.900 0.500 CB 1.317 11 residues pruned to eliminate duplicates Z: 8 7.784 2.153 -0.008 0.549 0.714 0.429 O 1.840 8 residues pruned to eliminate duplicates Z: 11 18.120 1.937 0.783 0.830 0.900 0.700 O 1.387 20 residues pruned to eliminate duplicates Z: 16 17.470 1.786 0.481 0.817 0.933 0.600 CB 1.388 13 residues pruned to eliminate duplicates Z: 14 24.640 1.899 0.698 0.884 1.000 0.846 N 1.531 14 residues pruned to eliminate duplicates Z: 12 18.422 1.985 0.511 0.781 0.909 0.727 O 1.590 12 residues pruned to eliminate duplicates Z: 10 6.812 1.969 0.699 0.564 0.667 0.222 N 0.957 10 residues pruned to eliminate duplicates Z: 7 3.343 1.559 0.944 0.334 0.500 0.333 CB 1.080 Z: 6 5.971 1.605 0.470 0.737 0.800 0.400 CB 1.144 13 residues pruned to eliminate duplicates Z: 7 8.317 1.618 0.672 0.711 0.833 0.500 O 1.244 7 residues pruned to eliminate duplicates Z: 9 2.778 1.442 0.188 0.469 1.000 0.375 CB 0.592 154 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 7 D: 7 E: 9 F: 10 G: 7 H: 15 I: 12 J: 11 K: 8 L: 7 M: 14 N: 11 O: 14 P: 9 CC for partial structure against native data = 12.25 % ------------------------------------------------------------------------------ Global autotracing cycle 8 = 0.300, Contrast = 0.604, Connect. = 0.593 for dens.mod. cycle 1 = 0.300, Contrast = 0.718, Connect. = 0.629 for dens.mod. cycle 2 = 0.300, Contrast = 0.752, Connect. = 0.664 for dens.mod. cycle 3 = 0.300, Contrast = 0.742, Connect. = 0.672 for dens.mod. cycle 4 = 0.300, Contrast = 0.736, Connect. = 0.678 for dens.mod. cycle 5 = 0.300, Contrast = 0.730, Connect. = 0.683 for dens.mod. cycle 6 = 0.300, Contrast = 0.725, Connect. = 0.686 for dens.mod. cycle 7 = 0.300, Contrast = 0.721, Connect. = 0.688 for dens.mod. cycle 8 = 0.300, Contrast = 0.718, Connect. = 0.691 for dens.mod. cycle 9 = 0.300, Contrast = 0.714, Connect. = 0.693 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1612 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 324 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 14.015 1.993 0.470 0.758 0.800 0.500 CB 1.503 B: 11 6.853 1.990 0.374 0.826 0.900 0.700 CB 0.664 C: 12 7.332 1.827 0.176 0.393 0.818 0.182 N 1.408 D: 7 10.426 2.028 0.257 0.738 1.000 0.833 CB 1.348 E: 6 7.126 1.812 0.161 0.812 1.000 1.000 CB 1.154 F: 10 19.471 1.967 0.395 0.882 1.000 0.778 O 1.712 G: 11 13.688 2.039 0.226 0.851 1.000 0.700 CB 1.282 9 residues pruned to eliminate duplicates H: 10 4.986 1.666 0.138 0.298 0.778 0.444 CB 1.411 I: 6 2.293 1.774 0.225 0.281 0.600 0.400 CB 1.006 J: 7 10.527 2.194 0.344 0.841 1.000 0.833 CB 1.087 7 residues pruned to eliminate duplicates K: 11 12.425 1.934 0.258 0.880 0.900 0.900 CB 1.300 11 residues pruned to eliminate duplicates L: 7 4.134 2.100 -0.225 0.276 0.833 0.500 CB 1.603 M: 7 4.360 1.816 0.447 0.249 0.833 0.333 CB 1.085 N: 9 5.230 2.044 0.053 0.530 0.875 0.750 CB 0.953 7 residues pruned to eliminate duplicates O: 12 20.992 2.026 0.523 0.866 1.000 0.818 CB 1.501 12 residues pruned to eliminate duplicates P: 9 7.859 2.070 -0.093 0.690 0.875 0.625 CB 1.422 Q: 6 5.679 1.616 0.458 0.560 0.800 0.400 CB 1.272 R: 9 11.220 1.847 0.426 0.860 0.875 0.875 CB 1.266 S: 7 5.571 2.025 -0.101 0.442 1.000 0.500 CB 1.327 7 residues pruned to eliminate duplicates T: 6 5.424 1.381 0.979 0.863 1.000 0.800 CB 0.651 U: 9 5.279 1.878 0.389 0.508 0.875 0.625 CB 0.811 V: 8 4.656 1.749 0.750 0.805 0.857 0.714 CB 0.514 W: 10 3.994 1.779 -0.133 0.521 0.778 0.556 CB 1.087 X: 10 6.516 1.758 0.360 0.546 0.778 0.556 CB 1.117 10 residues pruned to eliminate duplicates Y: 6 5.755 1.797 1.001 0.444 0.600 0.600 CB 1.263 Z: 10 7.237 1.859 0.133 0.681 1.000 0.556 CB 0.970 Z: 6 5.622 1.590 0.638 0.814 1.000 0.800 CB 0.735 Z: 8 3.924 1.664 0.242 0.375 0.714 0.429 N 1.148 Z: 6 3.538 1.755 0.243 0.772 0.800 0.800 CB 0.713 Z: 11 5.966 1.728 0.612 0.333 0.600 0.400 CB 1.355 Z: 9 8.742 1.731 0.651 0.802 0.875 0.750 CB 0.949 Z: 8 4.466 1.729 0.408 0.219 0.714 0.429 O 1.350 9 residues pruned to eliminate duplicates Z: 8 4.413 1.533 0.326 0.292 0.857 0.571 CB 1.208 Z: 6 7.364 1.620 0.781 0.574 0.800 0.600 N 1.329 Z: 6 2.375 1.583 0.170 0.620 0.600 0.600 CB 0.853 Z: 12 12.050 2.080 0.236 0.732 0.818 0.727 O 1.402 14 residues pruned to eliminate duplicates Z: 11 6.239 1.909 0.153 0.276 0.800 0.400 CB 1.444 Z: 7 4.300 1.594 0.134 0.452 1.000 0.500 N 1.020 6 1.065 1.236 0.378 0.307 0.600 0.400 CB 0.577 ? Z: 7 4.806 1.430 0.607 0.589 0.667 0.333 O 1.176 Z: 6 9.091 1.829 0.500 0.693 1.000 0.600 CB 1.241 Z: 9 3.619 1.593 0.358 0.389 0.750 0.375 CB 0.887 7 residues pruned to eliminate duplicates Z: 12 8.379 1.825 0.384 0.457 0.909 0.455 CB 1.150 6 1.523 1.401 0.482 0.294 0.600 0.400 CB 0.688 ? Z: 6 2.888 1.509 0.235 0.419 0.600 0.200 N 1.257 Z: 8 5.351 1.684 0.846 0.390 0.857 0.571 N 0.853 Z: 8 6.361 1.574 0.320 0.775 1.000 0.571 CB 0.908 Z: 6 4.813 1.612 0.132 0.537 0.800 0.400 O 1.422 Z: 8 2.615 1.698 0.978 0.229 0.429 0.429 CB 0.942 Z: 8 3.240 1.448 0.204 0.318 1.000 0.571 CB 0.859 Z: 9 4.367 1.464 0.091 0.463 0.875 0.125 O 1.147 Z: 9 3.881 1.574 0.869 0.262 0.500 0.375 CB 1.223 Z: 8 5.980 1.748 0.200 0.602 0.857 0.714 CB 1.141 8 residues pruned to eliminate duplicates Z: 9 6.356 1.615 0.209 0.787 0.875 0.875 CB 1.022 Z: 6 3.305 1.700 0.154 0.339 0.800 0.400 N 1.122 5 residues pruned to eliminate duplicates Z: 6 3.410 1.244 0.539 0.408 0.800 0.600 CB 1.096 Z: 6 2.259 1.800 0.225 0.300 0.600 0.400 N 0.955 Z: 8 7.876 1.710 0.346 0.792 1.000 0.857 CB 1.001 8 residues pruned to eliminate duplicates Z: 7 2.613 1.506 0.295 0.285 0.667 0.500 N 1.046 6 residues pruned to eliminate duplicates Z: 10 7.779 1.994 0.401 0.502 0.889 0.444 CB 1.042 11 residues pruned to eliminate duplicates Z: 12 3.139 1.328 0.627 0.296 0.636 0.364 N 0.865 Z: 6 2.571 1.482 0.434 0.475 0.600 0.600 CB 0.924 Z: 6 7.131 1.822 0.391 0.809 1.000 0.600 CB 0.961 6 residues pruned to eliminate duplicates 6 1.052 1.270 -0.168 0.572 0.800 0.600 CB 0.519 ? Z: 7 4.243 2.009 -0.088 0.590 0.667 0.500 CB 1.301 7 residues pruned to eliminate duplicates Z: 8 6.532 2.017 0.342 0.355 0.857 0.714 CB 1.244 Z: 7 5.123 1.454 0.320 0.675 0.833 0.833 N 1.113 4 residues pruned to eliminate duplicates Z: 6 3.826 1.422 0.851 0.293 0.800 0.400 N 1.024 Using tripeptides from previous cycle as seeds Z: 8 3.262 1.386 0.312 0.287 0.857 0.429 N 1.005 Z: 6 8.967 1.973 0.655 0.603 0.800 0.400 CB 1.392 6 residues pruned to eliminate duplicates Z: 7 10.077 2.013 0.562 0.638 0.833 0.333 CB 1.380 9 residues pruned to eliminate duplicates Z: 7 9.257 1.977 0.690 0.644 0.667 0.333 CB 1.483 7 residues pruned to eliminate duplicates Z: 10 8.207 1.703 0.409 0.850 1.000 0.778 CB 0.845 10 residues pruned to eliminate duplicates Z: 9 9.058 1.780 0.622 0.802 0.875 0.750 CB 0.973 9 residues pruned to eliminate duplicates Z: 6 3.363 1.634 0.106 0.427 1.000 0.400 CB 0.898 Z: 7 8.777 1.719 0.380 0.588 1.000 0.500 CB 1.389 Z: 7 6.334 1.633 0.900 0.325 0.833 0.500 CB 1.212 4 residues pruned to eliminate duplicates Z: 7 6.554 1.999 0.167 0.608 1.000 0.667 CB 1.035 Z: 8 4.243 1.533 0.284 0.712 0.857 0.857 CB 0.784 7 residues pruned to eliminate duplicates Z: 6 3.466 1.602 0.630 0.849 1.000 0.800 CB 0.440 6 residues pruned to eliminate duplicates Z: 6 3.990 1.754 0.339 0.857 1.000 0.800 CB 0.560 6 residues pruned to eliminate duplicates Z: 6 5.297 1.686 0.853 0.804 1.000 0.600 CB 0.581 Z: 11 12.609 1.913 0.330 0.700 0.900 0.800 CB 1.451 11 residues pruned to eliminate duplicates Z: 8 10.844 2.095 0.558 0.684 0.714 0.571 CB 1.485 8 residues pruned to eliminate duplicates Z: 9 8.944 1.888 0.749 0.547 0.750 0.625 N 1.220 9 residues pruned to eliminate duplicates Z: 11 15.667 2.106 0.707 0.614 0.900 0.600 CB 1.374 12 residues pruned to eliminate duplicates Z: 13 20.380 2.027 0.382 0.851 1.000 0.833 CB 1.555 13 residues pruned to eliminate duplicates Z: 10 13.394 2.035 0.191 0.807 1.000 0.778 CB 1.410 10 residues pruned to eliminate duplicates Z: 11 19.202 2.068 0.400 0.805 1.000 0.700 N 1.608 11 residues pruned to eliminate duplicates Z: 9 6.436 1.993 0.582 0.601 0.500 0.375 N 1.311 9 residues pruned to eliminate duplicates Z: 8 4.276 1.692 0.992 0.320 0.714 0.429 CB 0.818 8 residues pruned to eliminate duplicates Z: 11 9.464 1.809 0.901 0.713 0.800 0.400 N 0.897 7 residues pruned to eliminate duplicates Z: 13 16.284 1.902 0.511 0.795 0.917 0.667 N 1.378 13 residues pruned to eliminate duplicates Z: 6 2.124 1.822 0.295 0.314 0.400 0.200 CB 1.237 Z: 13 7.304 1.734 0.522 0.545 0.833 0.333 CB 0.918 27 residues pruned to eliminate duplicates Z: 6 6.105 1.624 0.959 0.532 0.800 0.800 CB 1.040 6 residues pruned to eliminate duplicates Z: 13 7.332 1.870 0.086 0.614 0.750 0.667 CB 1.248 21 residues pruned to eliminate duplicates Z: 7 6.477 1.667 0.682 0.761 0.833 0.500 CB 0.897 Z: 6 3.570 1.578 0.136 0.737 1.000 0.400 CB 0.720 6 residues pruned to eliminate duplicates Z: 8 3.868 1.638 0.674 0.331 0.571 0.429 CB 1.123 8 residues pruned to eliminate duplicates Z: 10 2.774 1.477 0.489 0.381 0.444 0.000 CB 1.074 Z: 9 7.278 1.494 0.570 0.739 0.875 0.750 CB 1.011 Z: 11 8.061 1.446 0.466 0.673 0.900 0.700 CB 1.139 16 residues pruned to eliminate duplicates Z: 9 6.844 1.470 0.198 0.748 1.000 0.750 CB 1.101 10 residues pruned to eliminate duplicates Z: 6 4.376 1.137 0.405 0.761 1.000 1.000 N 0.972 6 residues pruned to eliminate duplicates Z: 7 6.717 1.706 0.613 0.632 0.833 0.667 CB 1.056 Z: 11 9.204 1.573 0.555 0.843 1.000 0.600 CB 0.886 7 residues pruned to eliminate duplicates Z: 7 3.883 1.460 0.311 0.391 0.833 0.167 CB 1.116 8 residues pruned to eliminate duplicates Z: 6 4.148 1.764 -0.048 0.326 1.000 0.600 CB 1.337 6 residues pruned to eliminate duplicates Z: 11 7.350 2.013 0.114 0.301 0.900 0.400 CB 1.437 11 residues pruned to eliminate duplicates Z: 13 4.612 1.906 -0.087 0.256 0.750 0.333 N 1.349 13 residues pruned to eliminate duplicates Z: 16 10.996 1.928 0.163 0.425 1.000 0.467 CB 1.369 18 residues pruned to eliminate duplicates Z: 7 8.275 2.052 0.306 0.616 0.667 0.667 CB 1.695 7 residues pruned to eliminate duplicates Z: 11 11.241 2.184 0.173 0.390 0.900 0.500 CB 1.734 11 residues pruned to eliminate duplicates Z: 8 7.849 1.989 0.218 0.597 0.857 0.429 N 1.302 8 residues pruned to eliminate duplicates Z: 18 8.330 1.774 0.343 0.365 0.824 0.529 CB 1.190 17 residues pruned to eliminate duplicates Z: 10 12.276 1.750 0.474 0.765 0.889 0.778 O 1.411 8 residues pruned to eliminate duplicates Z: 9 8.201 1.792 0.382 0.725 0.625 0.625 O 1.530 9 residues pruned to eliminate duplicates Z: 9 15.016 1.878 0.726 0.737 1.000 0.750 CB 1.324 9 residues pruned to eliminate duplicates Z: 6 7.680 2.055 0.115 0.816 0.800 0.800 CB 1.423 6 residues pruned to eliminate duplicates Z: 6 7.667 1.771 0.511 0.700 1.000 0.600 N 1.068 Z: 10 8.803 1.858 0.251 0.700 0.889 0.778 CB 1.184 16 residues pruned to eliminate duplicates Z: 7 16.257 2.067 0.748 0.743 1.000 0.667 CB 1.478 15 residues pruned to eliminate duplicates Z: 10 10.376 1.702 0.743 0.614 0.889 0.556 CB 1.177 10 residues pruned to eliminate duplicates Z: 7 15.036 2.000 0.769 0.733 1.000 0.500 CB 1.407 7 residues pruned to eliminate duplicates Z: 8 11.328 1.927 0.660 0.702 0.857 0.429 CB 1.299 7 residues pruned to eliminate duplicates Z: 7 11.548 1.910 0.458 0.781 1.000 0.833 CB 1.322 7 residues pruned to eliminate duplicates Z: 10 9.420 1.992 0.301 0.555 1.000 0.667 CB 1.149 7 residues pruned to eliminate duplicates Z: 8 12.388 2.075 0.576 0.782 0.857 0.714 CB 1.303 8 residues pruned to eliminate duplicates Z: 10 7.804 2.022 0.357 0.407 0.778 0.444 CB 1.344 10 residues pruned to eliminate duplicates Z: 12 10.579 2.066 0.580 0.535 0.636 0.455 CB 1.483 12 residues pruned to eliminate duplicates Z: 14 8.896 1.996 0.645 0.409 0.538 0.154 CB 1.534 14 residues pruned to eliminate duplicates Z: 16 21.828 1.812 0.873 0.765 0.933 0.533 CB 1.406 18 residues pruned to eliminate duplicates Z: 14 21.486 1.880 0.897 0.786 0.923 0.692 N 1.407 14 residues pruned to eliminate duplicates Z: 11 10.319 1.954 0.669 0.481 0.700 0.400 CB 1.457 11 residues pruned to eliminate duplicates Z: 16 6.416 2.015 0.622 0.199 0.467 0.200 CB 1.554 Z: 7 9.617 1.585 0.735 0.858 1.000 0.667 CB 1.051 22 residues pruned to eliminate duplicates Z: 11 11.251 1.757 0.486 0.766 0.900 0.600 N 1.196 11 residues pruned to eliminate duplicates Z: 11 5.736 1.894 0.697 0.422 0.700 0.500 CB 0.874 11 residues pruned to eliminate duplicates Z: 6 3.250 1.518 -0.076 0.444 1.000 0.400 CB 1.098 4 residues pruned to eliminate duplicates Z: 6 3.290 1.511 0.112 0.373 0.800 0.200 N 1.253 6 residues pruned to eliminate duplicates Z: 6 2.702 1.489 0.191 0.525 0.600 0.200 CB 1.108 9 residues pruned to eliminate duplicates 151 residues left after pruning, divided into chains as follows: A: 9 B: 7 C: 6 D: 8 E: 7 F: 10 G: 8 H: 13 I: 11 J: 10 K: 11 L: 19 M: 8 N: 17 O: 7 CC for partial structure against native data = 13.05 % ------------------------------------------------------------------------------ Global autotracing cycle 9 = 0.300, Contrast = 0.591, Connect. = 0.587 for dens.mod. cycle 1 = 0.300, Contrast = 0.702, Connect. = 0.628 for dens.mod. cycle 2 = 0.300, Contrast = 0.739, Connect. = 0.664 for dens.mod. cycle 3 = 0.300, Contrast = 0.736, Connect. = 0.673 for dens.mod. cycle 4 = 0.300, Contrast = 0.732, Connect. = 0.679 for dens.mod. cycle 5 = 0.300, Contrast = 0.727, Connect. = 0.684 for dens.mod. cycle 6 = 0.300, Contrast = 0.722, Connect. = 0.688 for dens.mod. cycle 7 = 0.300, Contrast = 0.717, Connect. = 0.690 for dens.mod. cycle 8 = 0.300, Contrast = 0.714, Connect. = 0.692 for dens.mod. cycle 9 = 0.300, Contrast = 0.710, Connect. = 0.693 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1599 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 320 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 10.432 2.217 0.256 0.823 1.000 1.000 CB 0.896 B: 15 18.389 1.951 0.560 0.780 0.857 0.643 CB 1.471 C: 10 11.651 2.099 0.263 0.839 0.889 0.667 CB 1.231 10 residues pruned to eliminate duplicates D: 11 12.450 2.101 0.583 0.697 0.700 0.200 CB 1.414 11 residues pruned to eliminate duplicates E: 8 13.046 1.865 0.401 0.815 1.000 0.429 N 1.436 F: 7 5.086 1.931 -0.012 0.438 1.000 0.667 CB 1.160 G: 11 24.765 2.224 0.709 0.833 1.000 0.700 CB 1.547 14 residues pruned to eliminate duplicates H: 8 4.453 1.894 0.211 0.303 0.714 0.571 CB 1.280 I: 13 7.146 1.995 0.239 0.325 0.833 0.583 CB 1.214 J: 6 2.864 1.825 0.294 0.292 0.600 0.200 CB 1.142 6 residues pruned to eliminate duplicates K: 9 18.464 2.072 0.574 0.896 1.000 0.750 N 1.434 L: 10 5.596 2.101 0.098 0.269 0.778 0.444 CB 1.352 M: 8 2.871 1.899 -0.013 0.353 0.429 0.429 N 1.583 N: 7 17.132 1.907 0.876 0.825 1.000 0.500 CB 1.476 O: 8 17.157 2.177 0.684 0.808 1.000 1.000 CB 1.353 8 residues pruned to eliminate duplicates P: 8 5.149 1.663 0.148 0.575 0.714 0.429 O 1.328 Q: 6 5.656 1.585 0.519 0.837 0.800 0.800 CB 0.982 R: 9 12.762 2.049 0.748 0.818 0.750 0.375 N 1.274 9 residues pruned to eliminate duplicates S: 10 3.664 1.814 -0.063 0.231 0.778 0.333 N 1.263 T: 11 6.585 1.937 -0.203 0.567 0.800 0.500 CB 1.580 6 1.699 1.736 0.218 0.492 0.600 0.600 CB 0.604 ? U: 9 2.679 1.714 0.604 0.204 0.500 0.500 O 0.979 V: 7 6.982 2.052 0.916 0.244 0.833 0.667 CB 1.170 W: 9 4.689 1.754 0.148 0.389 0.750 0.625 N 1.234 X: 7 4.215 1.462 0.270 0.710 0.833 0.667 CB 0.920 Y: 6 5.013 1.865 -0.218 0.584 1.000 0.600 N 1.418 Z: 6 3.887 1.925 -0.145 0.638 0.800 0.800 CB 1.160 Z: 8 5.839 1.824 0.598 0.657 0.714 0.571 CB 0.916 8 residues pruned to eliminate duplicates 6 1.900 1.286 0.212 0.294 0.800 0.600 N 0.858 ? Z: 7 6.378 1.878 0.708 0.491 0.833 0.333 CB 0.983 Z: 8 4.323 1.634 0.228 0.422 0.857 0.286 CB 1.031 Z: 12 8.662 1.668 0.666 0.679 0.818 0.545 CB 0.974 Z: 8 7.702 1.716 0.480 0.539 0.857 0.571 N 1.288 Z: 11 3.712 1.877 -0.188 0.493 1.000 0.600 CB 0.775 Z: 10 14.769 2.080 0.674 0.680 0.778 0.667 CB 1.541 10 residues pruned to eliminate duplicates Z: 6 3.317 1.458 0.326 0.774 0.800 0.600 O 0.753 Z: 6 2.620 1.465 0.451 0.429 0.600 0.600 N 0.990 Z: 8 4.223 1.581 0.279 0.505 0.714 0.429 CB 1.099 Z: 10 2.492 1.493 0.074 0.127 0.667 0.444 N 1.240 Z: 6 4.362 1.528 0.331 0.647 0.800 0.600 N 1.045 Z: 6 3.854 1.864 0.040 0.138 1.000 0.200 CB 1.394 6 residues pruned to eliminate duplicates Z: 7 4.808 1.713 0.161 0.497 1.000 0.833 N 0.990 Z: 6 3.742 1.706 -0.308 0.464 1.000 0.600 CB 1.472 Z: 6 7.046 1.726 0.997 0.368 0.800 0.400 N 1.317 Z: 6 5.836 1.801 0.383 0.604 0.800 0.600 CB 1.186 Z: 9 7.173 1.879 0.376 0.812 0.750 0.625 N 0.997 9 residues pruned to eliminate duplicates Z: 7 7.005 2.069 0.522 0.637 1.000 0.333 CB 0.798 7 residues pruned to eliminate duplicates Z: 9 6.748 1.717 0.167 0.436 1.000 0.625 CB 1.272 6 residues pruned to eliminate duplicates Z: 6 2.755 1.664 0.317 0.299 0.600 0.600 N 1.172 Z: 7 2.696 1.444 0.330 0.251 0.667 0.333 CB 1.145 Z: 6 5.076 1.857 0.261 0.334 0.800 0.400 O 1.453 3 residues pruned to eliminate duplicates Z: 6 2.432 1.857 -0.116 0.100 0.800 0.600 C 1.381 Z: 7 2.954 1.133 0.303 0.451 0.833 0.667 O 1.030 Z: 9 5.431 1.428 0.939 0.570 0.750 0.625 O 0.864 Z: 6 2.861 1.373 0.761 0.310 0.800 0.600 CB 0.817 Z: 6 3.996 1.433 0.554 0.345 1.000 0.600 CB 0.949 Z: 11 7.889 1.892 0.501 0.271 0.800 0.500 CB 1.425 Z: 6 2.480 1.838 0.260 0.329 0.600 0.200 CB 0.962 Z: 6 2.139 1.512 0.550 0.100 0.600 0.200 O 1.134 Z: 7 2.732 1.267 1.038 0.126 0.833 0.667 N 0.829 Using tripeptides from previous cycle as seeds Z: 6 3.354 1.555 0.064 0.544 1.000 0.200 CB 0.868 Z: 9 5.443 1.228 0.419 0.602 1.000 0.375 CB 1.003 5 residues pruned to eliminate duplicates Z: 6 15.524 2.027 0.789 0.804 1.000 0.400 CB 1.468 6 residues pruned to eliminate duplicates Z: 7 13.175 2.096 0.957 0.685 0.833 0.500 CB 1.329 7 residues pruned to eliminate duplicates Z: 8 9.218 1.968 0.727 0.755 0.857 0.571 CB 0.954 8 residues pruned to eliminate duplicates Z: 8 10.176 1.955 0.872 0.693 0.714 0.714 CB 1.234 8 residues pruned to eliminate duplicates Z: 7 2.970 1.711 -0.202 0.502 0.833 0.500 O 1.064 6 residues pruned to eliminate duplicates Z: 7 4.847 1.712 0.397 0.371 0.833 0.167 CB 1.139 Z: 6 6.452 1.894 0.267 0.538 0.800 0.400 CB 1.448 6 residues pruned to eliminate duplicates Z: 8 5.153 1.947 0.172 0.354 0.857 0.571 CB 1.166 Z: 8 7.569 1.893 0.428 0.611 0.857 0.429 CB 1.112 Z: 7 5.154 1.753 0.299 0.468 0.833 0.667 CB 1.145 7 residues pruned to eliminate duplicates Z: 10 5.191 1.789 -0.051 0.651 0.778 0.556 CB 1.137 10 residues pruned to eliminate duplicates Z: 8 5.870 1.836 0.236 0.567 0.857 0.714 CB 1.069 8 residues pruned to eliminate duplicates Z: 7 5.721 1.810 0.209 0.650 0.833 0.667 CB 1.113 7 residues pruned to eliminate duplicates Z: 7 6.895 1.814 0.480 0.672 0.833 0.500 CB 1.074 7 residues pruned to eliminate duplicates Z: 6 14.115 2.162 0.783 0.779 0.800 0.600 N 1.600 15 residues pruned to eliminate duplicates Z: 7 15.245 2.203 0.407 0.867 1.000 0.833 CB 1.469 7 residues pruned to eliminate duplicates Z: 8 11.086 2.197 0.325 0.617 0.714 0.571 N 1.803 8 residues pruned to eliminate duplicates Z: 12 15.964 2.089 0.572 0.658 0.818 0.455 CB 1.547 12 residues pruned to eliminate duplicates Z: 11 20.353 2.114 0.623 0.752 1.000 0.600 N 1.498 11 residues pruned to eliminate duplicates Z: 12 16.201 2.021 0.575 0.811 0.818 0.636 N 1.431 12 residues pruned to eliminate duplicates Z: 10 14.683 2.095 0.380 0.796 0.889 0.889 CB 1.469 10 residues pruned to eliminate duplicates Z: 10 5.787 1.661 0.447 0.363 0.667 0.444 O 1.395 9 residues pruned to eliminate duplicates Z: 12 17.220 1.904 0.441 0.862 1.000 0.727 O 1.390 12 residues pruned to eliminate duplicates Z: 12 8.865 1.726 0.519 0.851 0.909 0.182 CB 0.831 12 residues pruned to eliminate duplicates Z: 6 5.728 1.560 0.505 0.379 1.000 0.600 CB 1.240 4 residues pruned to eliminate duplicates Z: 10 5.206 1.176 0.892 0.624 0.889 0.889 N 0.780 6 residues pruned to eliminate duplicates Z: 7 5.700 1.595 0.446 0.591 0.833 0.667 CB 1.110 7 residues pruned to eliminate duplicates Z: 10 5.203 1.484 0.038 0.738 0.889 0.444 CB 1.023 9 residues pruned to eliminate duplicates Z: 8 6.982 1.554 0.371 0.787 0.857 0.714 CB 1.123 7 residues pruned to eliminate duplicates Z: 11 9.928 1.442 0.442 0.802 1.000 0.800 O 1.159 8 residues pruned to eliminate duplicates Z: 10 6.949 1.392 0.302 0.710 0.889 0.667 CB 1.189 9 residues pruned to eliminate duplicates Z: 11 8.175 1.609 0.142 0.745 1.000 0.800 O 1.130 11 residues pruned to eliminate duplicates Z: 11 2.656 1.563 0.316 0.141 0.600 0.200 CB 1.062 11 residues pruned to eliminate duplicates Z: 9 9.370 1.774 0.598 0.615 0.875 0.625 N 1.197 Z: 7 5.201 1.699 0.553 0.834 1.000 0.833 CB 0.603 7 residues pruned to eliminate duplicates Z: 8 7.358 1.685 0.744 0.599 1.000 0.571 N 0.861 8 residues pruned to eliminate duplicates Z: 6 3.284 1.626 0.052 0.449 0.800 0.600 CB 1.130 Z: 10 15.128 1.809 0.681 0.813 1.000 0.556 CB 1.262 15 residues pruned to eliminate duplicates Z: 7 7.076 1.695 0.471 0.814 1.000 0.833 CB 0.882 6 residues pruned to eliminate duplicates Z: 7 2.788 1.392 0.124 0.579 0.667 0.500 O 1.012 Z: 6 4.659 1.674 0.399 0.328 1.000 0.600 O 1.074 Z: 14 15.287 1.930 0.339 0.679 1.000 0.846 CB 1.392 18 residues pruned to eliminate duplicates Z: 11 14.875 1.964 0.345 0.699 1.000 0.700 N 1.485 11 residues pruned to eliminate duplicates Z: 7 7.191 1.754 0.416 0.665 0.833 0.333 CB 1.218 7 residues pruned to eliminate duplicates Z: 16 6.837 1.904 0.191 0.206 0.733 0.333 CB 1.504 22 residues pruned to eliminate duplicates Z: 12 7.023 2.089 0.133 0.328 0.727 0.364 CB 1.486 12 residues pruned to eliminate duplicates Z: 8 4.936 2.109 0.186 0.413 0.857 0.429 CB 0.954 Z: 8 12.436 1.928 0.562 0.790 1.000 0.714 CB 1.210 8 residues pruned to eliminate duplicates Z: 10 10.378 1.897 0.577 0.587 0.889 0.667 CB 1.197 8 residues pruned to eliminate duplicates Z: 9 11.555 1.615 0.494 0.876 1.000 0.875 CB 1.231 17 residues pruned to eliminate duplicates Z: 9 9.415 1.755 0.564 0.800 0.875 0.500 CB 1.067 9 residues pruned to eliminate duplicates Z: 8 2.602 1.806 -0.159 0.261 0.714 0.429 CB 1.192 Z: 6 9.430 1.914 0.623 0.681 1.000 0.400 CB 1.150 6 residues pruned to eliminate duplicates Z: 8 11.766 1.988 0.471 0.781 1.000 0.714 CB 1.188 8 residues pruned to eliminate duplicates Z: 7 13.342 2.040 0.690 0.751 0.833 0.833 CB 1.515 8 residues pruned to eliminate duplicates Z: 8 14.758 1.987 0.594 0.762 1.000 0.714 CB 1.396 7 residues pruned to eliminate duplicates Z: 8 13.522 1.934 0.568 0.679 1.000 0.571 CB 1.430 8 residues pruned to eliminate duplicates Z: 13 22.594 2.063 0.639 0.766 1.000 0.833 O 1.523 13 residues pruned to eliminate duplicates Z: 10 6.695 1.952 0.521 0.467 0.778 0.222 CB 0.999 10 residues pruned to eliminate duplicates Z: 17 15.831 2.026 0.450 0.508 0.812 0.312 N 1.644 28 residues pruned to eliminate duplicates Z: 13 15.887 2.152 0.222 0.642 0.917 0.583 N 1.666 13 residues pruned to eliminate duplicates Z: 10 11.731 2.078 0.463 0.342 1.000 0.222 N 1.527 10 residues pruned to eliminate duplicates Z: 11 14.073 2.179 0.257 0.725 0.900 0.600 CB 1.474 11 residues pruned to eliminate duplicates Z: 15 13.221 2.050 0.500 0.554 0.786 0.500 N 1.387 15 residues pruned to eliminate duplicates Z: 11 6.923 2.098 1.008 0.439 0.500 0.300 N 1.107 11 residues pruned to eliminate duplicates Z: 10 23.407 2.302 0.704 0.814 0.889 0.667 N 1.703 8 residues pruned to eliminate duplicates Z: 18 20.879 1.912 0.493 0.801 0.941 0.647 CB 1.448 24 residues pruned to eliminate duplicates Z: 10 7.980 1.996 0.902 0.454 0.556 0.333 N 1.323 10 residues pruned to eliminate duplicates Z: 7 6.647 1.641 0.611 0.692 1.000 0.833 CB 0.861 Z: 8 7.162 1.536 0.531 0.707 1.000 0.571 CB 0.954 7 residues pruned to eliminate duplicates Z: 19 20.003 1.819 0.684 0.796 0.889 0.556 CB 1.335 22 residues pruned to eliminate duplicates Z: 6 6.697 1.309 0.769 0.815 1.000 0.400 N 0.983 6 residues pruned to eliminate duplicates Z: 7 3.547 1.422 -0.028 0.394 1.000 0.333 N 1.172 Z: 8 3.659 1.371 -0.045 0.597 0.857 0.286 O 1.123 6 residues pruned to eliminate duplicates 166 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 7 E: 10 F: 7 G: 8 H: 8 I: 12 J: 12 K: 13 L: 11 M: 16 N: 8 O: 19 P: 8 Q: 8 CC for partial structure against native data = 10.81 % ------------------------------------------------------------------------------ Global autotracing cycle 10 = 0.300, Contrast = 0.580, Connect. = 0.579 for dens.mod. cycle 1 = 0.300, Contrast = 0.695, Connect. = 0.617 for dens.mod. cycle 2 = 0.300, Contrast = 0.729, Connect. = 0.653 for dens.mod. cycle 3 = 0.300, Contrast = 0.723, Connect. = 0.666 for dens.mod. cycle 4 = 0.300, Contrast = 0.720, Connect. = 0.674 for dens.mod. cycle 5 = 0.300, Contrast = 0.715, Connect. = 0.679 for dens.mod. cycle 6 = 0.300, Contrast = 0.712, Connect. = 0.684 for dens.mod. cycle 7 = 0.300, Contrast = 0.709, Connect. = 0.686 for dens.mod. cycle 8 = 0.300, Contrast = 0.706, Connect. = 0.690 for dens.mod. cycle 9 = 0.300, Contrast = 0.703, Connect. = 0.692 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1621 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 325 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 15.271 2.098 0.325 0.771 0.800 0.600 CB 1.708 B: 8 5.073 1.602 0.047 0.712 0.857 0.857 CB 1.100 C: 9 13.751 2.028 0.635 0.867 1.000 1.000 CB 1.073 D: 8 7.403 1.756 0.579 0.739 0.714 0.429 CB 1.141 6 residues pruned to eliminate duplicates E: 7 4.708 2.018 -0.231 0.249 1.000 0.833 N 1.653 F: 11 16.827 2.038 0.432 0.832 0.900 0.600 CB 1.521 G: 6 12.506 2.041 0.481 0.611 1.000 0.600 CB 1.665 H: 8 9.492 1.938 0.668 0.673 0.857 0.714 N 1.104 8 residues pruned to eliminate duplicates I: 8 12.026 1.881 0.825 0.846 1.000 0.714 CB 0.984 J: 14 7.181 1.805 0.551 0.178 0.692 0.462 N 1.517 K: 9 11.065 1.818 1.069 0.869 0.875 0.625 CB 0.869 8 residues pruned to eliminate duplicates L: 7 3.432 1.968 0.425 0.331 0.500 0.333 CB 1.203 M: 9 4.167 1.649 -0.022 0.587 0.750 0.500 CB 1.120 N: 8 6.041 1.837 0.614 0.609 0.714 0.571 CB 0.972 8 residues pruned to eliminate duplicates O: 10 2.210 1.890 -0.292 0.202 0.667 0.333 CB 1.176 P: 12 6.522 1.647 0.416 0.313 0.818 0.182 N 1.267 Q: 10 4.858 1.838 -0.141 0.351 0.889 0.444 O 1.355 8 residues pruned to eliminate duplicates R: 6 6.775 2.135 0.371 0.527 0.800 0.600 CB 1.260 10 residues pruned to eliminate duplicates S: 9 5.075 1.743 -0.187 0.582 1.000 0.625 CB 1.170 9 residues pruned to eliminate duplicates T: 6 3.225 1.692 0.008 0.368 0.800 0.600 CB 1.219 7 1.613 1.227 0.217 0.257 0.667 0.333 N 0.873 ? U: 7 4.253 1.869 0.056 0.705 1.000 0.667 CB 0.730 V: 12 7.556 1.697 0.216 0.623 0.818 0.636 CB 1.201 10 residues pruned to eliminate duplicates W: 7 8.376 2.049 0.873 0.509 0.833 0.667 CB 1.060 7 residues pruned to eliminate duplicates 7 1.931 1.983 0.522 0.208 0.333 0.167 CB 1.108 ? X: 6 6.778 1.388 0.504 0.775 1.000 0.800 O 1.138 Y: 6 5.674 1.766 0.537 0.689 0.800 0.800 CB 0.983 Z: 7 3.420 1.983 -0.139 0.403 0.833 0.500 CB 1.086 Z: 6 4.098 1.489 0.581 0.752 0.600 0.400 CB 1.037 Z: 9 9.280 1.796 0.536 0.787 0.750 0.750 CB 1.232 Z: 7 2.538 1.558 0.374 0.083 0.667 0.167 O 1.245 6 1.978 1.159 0.381 0.587 0.600 0.400 CB 0.847 ? Z: 6 2.893 2.030 0.019 0.472 0.800 0.200 CB 0.804 Z: 6 4.492 1.403 0.581 0.460 1.000 0.400 CB 0.943 6 1.739 1.266 0.139 0.377 0.800 0.600 O 0.768 ? Z: 6 5.510 1.937 -0.131 0.706 0.800 0.600 O 1.517 6 residues pruned to eliminate duplicates Z: 6 2.814 1.492 0.288 0.387 0.600 0.400 CB 1.231 Z: 6 2.169 1.290 0.304 0.456 0.800 0.400 N 0.753 Z: 7 4.210 1.661 0.246 0.670 0.667 0.667 N 1.064 Z: 7 2.829 1.363 0.956 0.254 0.667 0.667 O 0.862 Z: 6 2.230 1.328 0.405 0.324 0.800 0.600 CB 0.811 Z: 7 2.943 1.817 0.822 0.262 0.667 0.167 CB 0.714 Z: 8 2.734 1.629 0.450 0.223 0.857 0.571 N 0.706 Z: 9 3.294 1.872 -0.160 0.208 0.750 0.625 CB 1.395 Z: 7 2.961 1.450 0.350 0.272 0.667 0.500 O 1.200 Z: 9 6.234 1.564 0.231 0.542 1.000 0.500 N 1.098 Z: 8 9.913 1.877 0.730 0.757 0.714 0.571 N 1.285 Z: 8 6.587 1.833 0.623 0.305 0.714 0.429 CA 1.455 7 residues pruned to eliminate duplicates Z: 7 6.425 1.694 0.015 0.798 1.000 0.500 O 1.176 Z: 11 3.885 1.743 0.567 0.180 0.600 0.200 CB 1.102 Z: 8 2.648 1.529 0.024 0.442 0.571 0.286 CB 1.187 Z: 11 4.710 1.457 0.744 0.260 0.800 0.500 O 0.964 6 1.700 1.419 0.337 0.279 0.600 0.400 O 0.858 ? Z: 9 3.194 1.658 0.256 0.296 0.750 0.500 CB 0.908 Z: 10 4.654 1.693 0.040 0.740 0.889 0.778 CB 0.800 10 residues pruned to eliminate duplicates Z: 7 2.506 1.737 0.050 0.312 0.667 0.333 CB 1.036 7 residues pruned to eliminate duplicates Z: 11 2.604 1.589 0.118 0.075 0.600 0.300 O 1.344 Z: 9 10.526 1.917 0.589 0.695 0.875 0.625 CB 1.169 9 residues pruned to eliminate duplicates Z: 11 5.213 1.584 0.382 0.282 0.900 0.500 CB 1.070 Z: 6 2.492 1.621 0.302 0.370 0.600 0.400 CB 1.012 Using tripeptides from previous cycle as seeds 9 1.592 1.418 0.470 0.098 0.500 0.375 CB 0.903 ? Z: 6 2.056 1.475 0.901 0.359 0.600 0.400 CB 0.636 6 1.242 1.356 0.318 0.160 0.600 0.400 CB 0.785 ? Z: 10 13.209 1.659 1.176 0.896 1.000 0.778 CB 0.874 Z: 10 13.754 1.829 0.585 0.782 0.889 0.556 CB 1.388 18 residues pruned to eliminate duplicates Z: 9 10.435 1.915 1.091 0.735 0.750 0.625 CB 0.994 9 residues pruned to eliminate duplicates Z: 10 8.709 1.858 0.447 0.544 1.000 0.444 CB 1.034 10 residues pruned to eliminate duplicates Z: 6 13.352 2.192 1.188 0.721 0.800 0.600 CB 1.275 6 residues pruned to eliminate duplicates Z: 12 6.383 1.835 0.236 0.346 0.818 0.455 CB 1.226 7 residues pruned to eliminate duplicates Z: 6 2.891 1.372 0.333 0.582 0.800 0.600 CB 0.816 Z: 7 4.917 1.448 0.174 0.728 1.000 0.667 CB 0.962 6 residues pruned to eliminate duplicates Z: 9 5.598 1.368 0.257 0.783 1.000 0.625 CB 0.897 7 residues pruned to eliminate duplicates Z: 6 18.332 2.261 0.568 0.801 1.000 0.600 CB 1.777 7 residues pruned to eliminate duplicates Z: 10 20.144 2.130 0.678 0.886 0.889 0.778 N 1.524 10 residues pruned to eliminate duplicates Z: 8 6.479 2.057 0.314 0.600 0.571 0.571 CB 1.442 8 residues pruned to eliminate duplicates Z: 9 16.109 2.087 0.616 0.873 0.875 0.750 N 1.405 9 residues pruned to eliminate duplicates Z: 9 10.668 2.054 0.570 0.638 0.875 0.500 CB 1.175 9 residues pruned to eliminate duplicates Z: 11 15.750 2.060 0.590 0.757 0.800 0.700 N 1.512 11 residues pruned to eliminate duplicates Z: 7 3.167 1.811 0.032 0.559 0.833 0.500 CB 0.784 Z: 8 7.611 1.836 0.484 0.833 1.000 0.714 CB 0.792 7 residues pruned to eliminate duplicates Z: 6 6.541 1.572 0.791 0.670 1.000 0.400 CB 0.888 5 residues pruned to eliminate duplicates Z: 6 8.098 1.736 0.683 0.721 1.000 0.600 CB 1.015 6 residues pruned to eliminate duplicates Z: 6 3.256 1.492 0.623 0.378 0.800 0.800 CB 0.856 6 residues pruned to eliminate duplicates Z: 9 6.356 1.753 0.095 0.514 1.000 0.375 CB 1.154 8 residues pruned to eliminate duplicates Z: 11 4.460 1.187 0.674 0.690 0.800 0.800 CB 0.745 Z: 6 2.167 0.969 0.782 0.725 0.800 0.400 O 0.573 6 residues pruned to eliminate duplicates Z: 8 2.098 1.418 0.406 0.308 0.571 0.143 CB 0.862 Z: 8 8.308 1.327 1.039 0.674 0.857 0.571 CB 1.153 Z: 6 4.684 1.365 0.493 0.791 1.000 0.600 CB 0.796 5 residues pruned to eliminate duplicates Z: 11 9.414 1.544 0.321 0.767 0.900 0.500 CB 1.281 7 residues pruned to eliminate duplicates Z: 10 9.100 1.414 0.390 0.828 1.000 0.778 CB 1.162 10 residues pruned to eliminate duplicates Z: 11 10.142 1.475 0.491 0.697 1.000 0.700 O 1.218 11 residues pruned to eliminate duplicates 6 1.720 1.624 0.057 0.206 0.600 0.200 CB 1.058 ? Z: 8 3.041 1.391 0.371 0.419 0.571 0.429 N 1.147 6 residues pruned to eliminate duplicates Z: 6 8.931 2.033 0.385 0.782 1.000 0.400 CB 1.106 Z: 11 10.260 1.729 0.520 0.877 0.800 0.700 O 1.121 12 residues pruned to eliminate duplicates Z: 8 3.840 1.834 0.009 0.692 0.714 0.571 CB 0.922 8 residues pruned to eliminate duplicates Z: 8 8.352 1.965 0.376 0.745 0.857 0.714 CB 1.093 8 residues pruned to eliminate duplicates Z: 11 16.011 1.765 0.669 0.829 1.000 0.600 O 1.293 11 residues pruned to eliminate duplicates Z: 10 12.971 1.681 0.493 0.847 1.000 0.444 CB 1.278 10 residues pruned to eliminate duplicates Z: 7 5.358 1.845 0.521 0.695 0.667 0.333 CB 0.979 8 residues pruned to eliminate duplicates Z: 6 9.380 1.819 0.750 0.811 1.000 0.600 CB 1.005 6 residues pruned to eliminate duplicates 6 1.805 1.990 0.125 0.300 0.400 0.400 CB 1.127 ? Z: 10 3.580 1.748 0.318 0.167 0.778 0.556 CB 0.999 Z: 6 3.509 2.009 -0.061 0.330 1.000 0.400 CB 1.003 6 residues pruned to eliminate duplicates Z: 10 4.260 1.860 0.167 0.251 0.778 0.556 CB 1.120 9 residues pruned to eliminate duplicates Z: 6 5.931 1.858 0.075 0.734 0.800 0.800 CB 1.345 5 residues pruned to eliminate duplicates Z: 11 8.621 1.465 0.478 0.639 1.000 0.700 CB 1.106 10 residues pruned to eliminate duplicates Z: 7 7.645 1.750 0.192 0.816 1.000 1.000 O 1.137 7 residues pruned to eliminate duplicates Z: 8 3.245 2.005 0.281 0.313 0.429 0.429 CB 1.370 8 residues pruned to eliminate duplicates Z: 10 6.921 1.810 0.155 0.653 0.667 0.556 O 1.435 10 residues pruned to eliminate duplicates Z: 11 8.009 1.787 0.370 0.522 0.800 0.400 CB 1.265 11 residues pruned to eliminate duplicates Z: 14 10.143 1.739 0.382 0.581 0.923 0.538 CB 1.173 13 residues pruned to eliminate duplicates Z: 6 4.047 1.498 0.166 0.806 0.800 0.600 CB 0.991 6 residues pruned to eliminate duplicates Z: 7 7.696 1.977 0.317 0.401 0.833 0.500 CB 1.606 14 residues pruned to eliminate duplicates Z: 9 9.370 1.960 0.238 0.655 0.750 0.625 CB 1.576 9 residues pruned to eliminate duplicates Z: 10 10.769 1.928 0.226 0.568 0.889 0.556 N 1.600 8 residues pruned to eliminate duplicates Z: 9 14.004 1.894 0.593 0.770 0.875 0.625 O 1.476 10 residues pruned to eliminate duplicates Z: 9 10.595 1.868 0.327 0.746 1.000 0.500 O 1.213 9 residues pruned to eliminate duplicates Z: 9 7.610 1.967 0.214 0.455 0.875 0.375 CB 1.348 9 residues pruned to eliminate duplicates Z: 14 5.704 1.851 0.446 0.190 0.692 0.231 CB 1.237 12 residues pruned to eliminate duplicates Z: 7 9.036 2.021 0.367 0.749 0.833 0.667 O 1.284 9 residues pruned to eliminate duplicates Z: 9 13.288 2.281 0.620 0.693 1.000 0.625 CB 1.066 9 residues pruned to eliminate duplicates Z: 10 7.974 1.860 0.408 0.675 0.778 0.667 CB 1.111 10 residues pruned to eliminate duplicates Z: 14 12.542 2.065 0.911 0.342 0.692 0.538 N 1.511 14 residues pruned to eliminate duplicates Z: 9 7.721 2.214 0.625 0.343 0.625 0.250 CB 1.440 9 residues pruned to eliminate duplicates Z: 10 11.830 2.136 0.547 0.509 0.778 0.333 CB 1.520 7 residues pruned to eliminate duplicates Z: 14 17.069 2.075 0.378 0.758 0.846 0.769 CB 1.556 14 residues pruned to eliminate duplicates Z: 9 10.138 2.105 0.846 0.508 0.625 0.250 CB 1.464 10 residues pruned to eliminate duplicates Z: 17 19.172 1.889 0.730 0.826 0.812 0.438 N 1.361 13 residues pruned to eliminate duplicates Z: 8 7.431 1.978 0.619 0.672 0.571 0.286 CB 1.310 8 residues pruned to eliminate duplicates Z: 15 12.415 2.013 0.826 0.452 0.714 0.357 CB 1.328 21 residues pruned to eliminate duplicates Z: 8 5.098 1.707 0.633 0.749 0.857 0.429 CB 0.646 8 residues pruned to eliminate duplicates Z: 12 7.741 1.896 0.566 0.346 0.727 0.455 CB 1.278 11 residues pruned to eliminate duplicates Z: 8 4.401 1.582 0.729 0.747 0.857 0.571 CB 0.569 8 residues pruned to eliminate duplicates Z: 7 6.282 1.907 0.551 0.488 0.667 0.333 O 1.316 7 residues pruned to eliminate duplicates Z: 7 7.438 1.719 0.576 0.683 0.833 0.500 CB 1.137 7 residues pruned to eliminate duplicates Z: 6 3.394 1.591 0.260 0.235 0.800 0.400 CB 1.288 Z: 6 3.582 1.528 0.348 0.265 1.000 0.600 N 1.017 136 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 11 D: 6 E: 9 F: 10 G: 15 H: 10 I: 11 J: 9 K: 18 L: 6 M: 19 CC for partial structure against native data = 11.76 % ------------------------------------------------------------------------------ Global autotracing cycle 11 = 0.300, Contrast = 0.592, Connect. = 0.588 for dens.mod. cycle 1 = 0.300, Contrast = 0.700, Connect. = 0.624 for dens.mod. cycle 2 = 0.300, Contrast = 0.729, Connect. = 0.658 for dens.mod. cycle 3 = 0.300, Contrast = 0.723, Connect. = 0.669 for dens.mod. cycle 4 = 0.300, Contrast = 0.718, Connect. = 0.676 for dens.mod. cycle 5 = 0.300, Contrast = 0.714, Connect. = 0.681 for dens.mod. cycle 6 = 0.300, Contrast = 0.709, Connect. = 0.685 for dens.mod. cycle 7 = 0.300, Contrast = 0.705, Connect. = 0.688 for dens.mod. cycle 8 = 0.300, Contrast = 0.700, Connect. = 0.690 for dens.mod. cycle 9 = 0.300, Contrast = 0.699, Connect. = 0.692 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1585 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 303 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 9.525 1.790 0.515 0.684 0.818 0.545 N 1.093 B: 7 4.956 2.040 0.694 0.748 0.667 0.667 CB 0.704 7 residues pruned to eliminate duplicates C: 6 2.565 1.510 0.419 0.423 0.600 0.400 CB 0.967 D: 7 7.199 1.793 0.823 0.474 0.667 0.333 CB 1.384 E: 6 4.799 1.462 0.849 0.715 0.800 0.600 CB 0.817 F: 8 10.202 2.018 0.229 0.708 1.000 0.714 CB 1.286 G: 6 6.065 2.349 -0.075 0.682 1.000 0.600 CB 1.057 H: 7 5.049 1.381 0.528 0.758 0.667 0.500 N 1.165 I: 10 6.284 2.092 0.539 0.328 0.556 0.222 N 1.415 J: 7 8.775 2.090 0.710 0.862 1.000 1.000 CB 0.735 K: 6 6.369 1.798 0.470 0.568 0.800 0.400 CB 1.262 L: 11 10.497 1.779 0.537 0.766 1.000 0.700 CB 0.959 M: 9 7.710 1.581 0.174 0.823 1.000 0.750 CB 1.110 N: 10 3.773 1.793 0.029 0.368 0.778 0.444 CB 1.010 O: 7 4.644 1.541 0.506 0.547 0.833 0.833 CB 0.935 P: 9 4.995 1.662 0.185 0.637 0.750 0.500 CB 1.051 Q: 11 20.160 2.106 0.917 0.875 0.800 0.800 CB 1.436 R: 10 2.187 1.765 0.385 0.268 0.444 0.222 CB 0.873 S: 6 2.675 1.531 0.476 0.292 0.600 0.400 N 1.114 T: 7 5.611 1.989 0.373 0.232 0.833 0.333 CB 1.375 U: 6 11.696 2.063 0.535 0.803 1.000 1.000 CB 1.267 6 residues pruned to eliminate duplicates V: 7 4.535 1.931 0.759 0.383 0.500 0.500 CB 1.235 10 residues pruned to eliminate duplicates W: 10 4.238 1.773 0.244 0.312 0.667 0.667 N 1.183 6 1.572 1.464 -0.080 0.440 0.800 0.600 O 0.694 ? X: 11 12.205 1.753 0.548 0.817 1.000 0.500 CB 1.080 17 residues pruned to eliminate duplicates Y: 7 7.636 1.643 0.870 0.739 1.000 0.833 CB 0.819 Z: 6 3.176 2.107 0.497 0.466 0.600 0.400 CB 0.777 6 1.976 1.426 0.505 0.418 0.600 0.600 CB 0.748 ? Z: 6 2.051 1.863 0.268 0.328 0.600 0.400 CB 0.781 Z: 6 3.418 1.771 0.046 0.741 0.800 0.800 CB 0.831 Z: 6 4.485 1.694 0.681 0.354 0.800 0.600 N 1.032 Z: 6 7.197 1.681 1.065 0.465 0.800 0.800 CB 1.201 5 residues pruned to eliminate duplicates Z: 8 3.834 1.865 -0.019 0.497 0.714 0.429 CB 1.112 8 residues pruned to eliminate duplicates Z: 6 12.696 1.857 0.829 0.686 1.000 0.600 O 1.410 Z: 10 4.937 1.358 0.575 0.775 0.889 0.778 CB 0.679 Z: 12 3.351 1.589 0.122 0.254 0.818 0.364 CB 0.919 Z: 6 3.331 1.410 0.368 0.389 0.800 0.400 CB 1.085 Z: 9 2.649 1.497 -0.059 0.335 0.750 0.375 N 1.062 Z: 8 6.266 1.883 0.962 0.173 0.857 0.571 CB 1.111 Z: 6 3.062 1.419 0.180 0.464 1.000 0.600 O 0.848 Z: 9 17.616 1.984 0.847 0.769 0.875 0.750 CB 1.531 16 residues pruned to eliminate duplicates Z: 9 5.806 1.585 0.413 0.436 0.750 0.625 CB 1.306 Z: 9 3.112 1.228 0.206 0.607 0.750 0.375 O 0.895 Z: 10 5.303 1.577 0.601 0.301 0.667 0.444 O 1.311 Z: 7 3.745 1.579 0.108 0.502 0.833 0.500 CB 1.047 Z: 6 3.724 1.194 1.346 0.839 0.800 0.400 CB 0.555 Z: 7 4.687 1.629 0.424 0.291 0.833 0.333 CB 1.251 Z: 12 4.165 1.492 0.756 0.302 0.545 0.455 CB 1.095 Z: 7 4.993 1.436 0.412 0.470 0.833 0.333 O 1.244 Z: 6 2.868 1.770 0.016 0.360 0.600 0.400 CB 1.383 7 1.962 1.467 0.143 0.369 0.667 0.667 N 0.825 ? Z: 7 3.991 1.758 -0.207 0.750 1.000 0.833 CB 0.935 7 residues pruned to eliminate duplicates Z: 9 6.184 1.862 0.610 0.187 0.750 0.500 N 1.416 Z: 9 4.174 1.658 0.813 0.179 0.500 0.375 N 1.446 6 1.677 1.172 0.466 0.100 0.800 0.400 CB 0.909 ? Z: 7 2.770 1.354 0.241 0.661 0.833 0.667 CB 0.695 Z: 8 7.867 1.770 0.917 0.703 0.714 0.571 CB 1.019 8 residues pruned to eliminate duplicates Z: 13 3.084 1.580 0.355 0.183 0.750 0.417 CB 0.811 Z: 6 4.446 1.369 0.602 0.741 0.800 0.800 CB 0.913 Z: 14 5.405 1.851 0.424 0.262 0.615 0.385 CB 1.213 7 residues pruned to eliminate duplicates Z: 8 4.146 1.633 0.692 0.405 0.714 0.429 CB 0.877 Z: 8 6.986 1.812 0.515 0.297 0.857 0.714 N 1.407 Using tripeptides from previous cycle as seeds 7 1.085 1.401 0.443 0.172 0.500 0.167 CB 0.652 ? Z: 9 2.861 1.282 0.189 0.230 0.875 0.500 CB 1.039 Z: 13 10.627 1.723 0.408 0.715 0.833 0.500 CB 1.248 13 residues pruned to eliminate duplicates Z: 8 4.231 1.670 0.665 0.324 0.571 0.143 CB 1.222 8 residues pruned to eliminate duplicates Z: 10 17.730 2.048 0.547 0.685 1.000 0.556 CB 1.573 13 residues pruned to eliminate duplicates Z: 12 15.722 1.902 0.595 0.749 1.000 0.727 CB 1.252 10 residues pruned to eliminate duplicates Z: 7 10.763 1.861 0.734 0.817 1.000 0.667 CB 1.034 6 residues pruned to eliminate duplicates Z: 12 15.664 1.870 0.578 0.851 1.000 0.727 CB 1.185 12 residues pruned to eliminate duplicates Z: 10 12.201 2.022 0.539 0.635 0.889 0.667 CB 1.295 10 residues pruned to eliminate duplicates Z: 9 12.663 2.053 0.574 0.708 0.875 0.625 CB 1.312 9 residues pruned to eliminate duplicates Z: 9 11.712 2.081 0.882 0.632 0.875 0.500 CB 1.067 9 residues pruned to eliminate duplicates Z: 6 2.537 1.857 0.006 0.211 0.600 0.000 CB 1.425 5 residues pruned to eliminate duplicates Z: 6 3.878 2.134 -0.133 0.373 0.800 0.400 CB 1.341 6 residues pruned to eliminate duplicates Z: 8 5.153 1.398 0.585 0.489 0.857 0.286 CB 1.037 7 residues pruned to eliminate duplicates Z: 9 3.549 1.472 0.057 0.625 0.750 0.500 CB 0.956 7 residues pruned to eliminate duplicates Z: 6 3.280 1.388 0.040 0.736 1.000 0.600 CB 0.822 6 residues pruned to eliminate duplicates Z: 9 5.296 1.391 0.422 0.590 1.000 0.500 N 0.868 7 residues pruned to eliminate duplicates Z: 10 24.027 2.220 0.743 0.869 0.889 0.667 CB 1.701 11 residues pruned to eliminate duplicates Z: 12 19.821 2.026 0.529 0.834 0.909 0.455 N 1.591 11 residues pruned to eliminate duplicates Z: 9 13.180 2.191 0.266 0.800 0.750 0.750 CB 1.723 9 residues pruned to eliminate duplicates Z: 10 19.116 2.317 0.614 0.759 0.778 0.667 CB 1.741 11 residues pruned to eliminate duplicates Z: 8 12.454 1.806 0.615 0.668 1.000 0.571 CB 1.382 6 residues pruned to eliminate duplicates Z: 12 20.552 1.996 0.703 0.738 0.909 0.636 CB 1.619 12 residues pruned to eliminate duplicates Z: 10 14.532 2.175 0.736 0.635 0.667 0.222 N 1.696 10 residues pruned to eliminate duplicates Z: 9 5.465 1.687 0.766 0.523 0.500 0.500 N 1.267 8 residues pruned to eliminate duplicates Z: 12 5.241 1.615 0.395 0.555 0.818 0.545 CB 0.813 6 residues pruned to eliminate duplicates Z: 6 6.812 1.549 1.151 0.646 0.800 0.600 CB 0.997 12 residues pruned to eliminate duplicates Z: 8 5.742 1.423 0.626 0.541 0.857 0.429 N 1.052 7 residues pruned to eliminate duplicates Z: 8 6.765 1.579 0.991 0.679 0.714 0.429 CB 0.966 5 residues pruned to eliminate duplicates Z: 11 6.040 1.641 -0.029 0.681 0.900 0.500 O 1.127 7 residues pruned to eliminate duplicates Z: 7 6.109 1.428 0.719 0.701 0.833 0.667 CB 1.015 10 residues pruned to eliminate duplicates Z: 8 8.238 1.481 0.429 0.841 1.000 1.000 N 1.097 4 residues pruned to eliminate duplicates Z: 14 10.401 1.515 0.498 0.760 0.923 0.692 CB 1.093 14 residues pruned to eliminate duplicates Z: 6 3.884 1.749 0.016 0.401 0.800 0.600 O 1.357 6 residues pruned to eliminate duplicates Z: 6 4.247 1.677 0.041 0.620 0.800 0.800 CB 1.214 5 residues pruned to eliminate duplicates Z: 8 7.674 1.834 0.348 0.831 1.000 0.571 CB 0.882 Z: 7 5.555 1.947 0.872 0.800 0.833 0.667 CB 0.574 14 residues pruned to eliminate duplicates Z: 10 12.076 1.959 0.788 0.803 0.889 0.556 CB 0.992 9 residues pruned to eliminate duplicates Z: 7 7.626 1.881 0.490 0.855 1.000 0.833 CB 0.820 7 residues pruned to eliminate duplicates Z: 11 4.933 1.732 0.415 0.566 0.800 0.400 CB 0.746 11 residues pruned to eliminate duplicates Z: 14 7.032 1.723 0.627 0.445 0.846 0.615 CB 0.870 14 residues pruned to eliminate duplicates Z: 6 5.511 2.010 -0.036 0.553 0.800 0.600 CB 1.510 Z: 9 14.868 1.733 0.801 0.814 1.000 0.625 CB 1.282 12 residues pruned to eliminate duplicates Z: 11 9.518 1.601 0.239 0.723 1.000 0.600 N 1.240 11 residues pruned to eliminate duplicates Z: 13 7.110 1.657 0.398 0.564 0.750 0.417 CB 1.110 11 residues pruned to eliminate duplicates Z: 9 9.956 1.772 0.187 0.842 0.875 0.875 O 1.424 10 residues pruned to eliminate duplicates Z: 8 10.259 1.718 0.439 0.829 0.857 0.714 O 1.376 8 residues pruned to eliminate duplicates Z: 8 4.788 1.776 0.214 0.435 0.857 0.286 CB 1.047 Z: 6 9.531 2.017 0.427 0.727 0.800 0.600 CB 1.509 14 residues pruned to eliminate duplicates Z: 6 8.976 2.038 0.239 0.765 0.800 0.800 CB 1.571 6 residues pruned to eliminate duplicates Z: 8 11.224 1.878 0.500 0.726 1.000 0.571 CB 1.229 7 residues pruned to eliminate duplicates Z: 9 11.071 1.874 0.516 0.762 0.875 0.750 CB 1.248 8 residues pruned to eliminate duplicates Z: 8 8.674 1.905 0.336 0.837 0.714 0.714 O 1.348 8 residues pruned to eliminate duplicates Z: 8 5.752 1.885 0.498 0.566 0.571 0.429 N 1.263 8 residues pruned to eliminate duplicates Z: 9 8.858 2.126 0.104 0.495 0.875 0.625 N 1.532 18 residues pruned to eliminate duplicates Z: 12 18.045 2.051 0.473 0.771 0.909 0.727 CB 1.559 29 residues pruned to eliminate duplicates Z: 13 15.763 2.026 0.462 0.714 0.833 0.667 CB 1.519 13 residues pruned to eliminate duplicates Z: 11 8.454 2.092 0.524 0.375 0.600 0.500 N 1.598 11 residues pruned to eliminate duplicates Z: 10 9.208 1.845 1.078 0.392 0.778 0.333 N 1.154 10 residues pruned to eliminate duplicates Z: 13 7.555 1.804 0.739 0.404 0.583 0.167 O 1.318 13 residues pruned to eliminate duplicates Z: 13 8.417 2.000 0.567 0.212 0.667 0.417 CB 1.634 13 residues pruned to eliminate duplicates Z: 7 7.924 2.236 0.609 0.402 0.667 0.167 O 1.496 7 residues pruned to eliminate duplicates Z: 17 14.940 1.995 0.672 0.689 0.688 0.438 CB 1.370 13 residues pruned to eliminate duplicates Z: 17 13.091 1.769 0.675 0.778 0.750 0.312 N 1.152 17 residues pruned to eliminate duplicates Z: 6 8.461 1.942 1.104 0.834 0.600 0.200 CB 1.157 6 residues pruned to eliminate duplicates Z: 6 4.234 1.787 0.152 0.539 0.800 0.600 CB 1.106 6 residues pruned to eliminate duplicates Z: 6 10.668 1.664 0.626 0.859 1.000 0.400 CB 1.297 6 residues pruned to eliminate duplicates Z: 6 12.953 1.828 0.740 0.835 1.000 0.800 CB 1.365 6 residues pruned to eliminate duplicates Z: 14 9.728 1.941 1.041 0.395 0.615 0.538 N 1.236 14 residues pruned to eliminate duplicates Z: 9 3.561 1.803 0.150 0.236 0.625 0.000 N 1.320 Z: 6 3.262 1.503 0.491 0.567 0.600 0.400 CB 1.017 6 residues pruned to eliminate duplicates Z: 6 4.451 1.455 0.402 0.481 1.000 1.000 CB 0.995 Z: 12 4.524 1.738 -0.006 0.519 0.909 0.455 CB 0.852 18 residues pruned to eliminate duplicates Z: 8 3.133 1.327 0.514 0.466 0.714 0.429 N 0.855 149 residues left after pruning, divided into chains as follows: A: 7 B: 9 C: 9 D: 12 E: 12 F: 13 G: 16 H: 10 I: 10 J: 9 K: 17 L: 9 M: 10 N: 6 CC for partial structure against native data = 13.28 % ------------------------------------------------------------------------------ Global autotracing cycle 12 = 0.300, Contrast = 0.543, Connect. = 0.583 for dens.mod. cycle 1 = 0.300, Contrast = 0.640, Connect. = 0.625 for dens.mod. cycle 2 = 0.300, Contrast = 0.686, Connect. = 0.659 for dens.mod. cycle 3 = 0.300, Contrast = 0.684, Connect. = 0.670 for dens.mod. cycle 4 = 0.300, Contrast = 0.684, Connect. = 0.676 for dens.mod. cycle 5 = 0.300, Contrast = 0.682, Connect. = 0.681 for dens.mod. cycle 6 = 0.300, Contrast = 0.680, Connect. = 0.685 for dens.mod. cycle 7 = 0.300, Contrast = 0.678, Connect. = 0.688 for dens.mod. cycle 8 = 0.300, Contrast = 0.676, Connect. = 0.690 for dens.mod. cycle 9 = 0.300, Contrast = 0.673, Connect. = 0.692 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1628 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 318 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 6.191 2.019 -0.094 0.684 0.857 0.714 CB 1.260 7 1.257 1.372 -0.218 0.504 0.833 0.333 CB 0.572 ? B: 11 10.410 1.701 0.838 0.696 0.800 0.400 CB 1.100 C: 8 3.792 1.757 0.753 0.145 0.571 0.286 CB 1.262 D: 9 6.700 1.853 0.608 0.753 0.500 0.500 CB 1.268 E: 11 14.174 2.013 0.429 0.829 0.800 0.700 CB 1.466 F: 11 7.685 1.851 0.464 0.255 0.800 0.300 O 1.485 G: 10 12.744 2.150 0.464 0.770 0.778 0.556 CB 1.366 10 residues pruned to eliminate duplicates H: 7 11.830 2.139 0.656 0.763 0.833 0.667 CB 1.296 I: 8 14.794 1.893 0.884 0.770 1.000 0.714 CB 1.234 J: 10 4.546 1.583 0.423 0.236 0.778 0.333 N 1.175 K: 11 12.324 1.931 0.460 0.776 0.800 0.600 CB 1.354 12 residues pruned to eliminate duplicates L: 6 3.635 1.489 0.692 0.404 0.800 0.400 CB 0.893 M: 8 7.781 2.069 0.458 0.470 0.714 0.714 CB 1.407 N: 7 2.780 1.766 -0.175 0.486 0.833 0.500 CB 0.948 O: 7 4.413 1.724 0.453 0.385 0.667 0.333 N 1.218 P: 8 8.697 2.262 0.960 0.573 0.714 0.571 CB 0.967 12 residues pruned to eliminate duplicates Q: 9 4.596 1.872 0.233 0.430 0.625 0.375 CB 1.211 9 residues pruned to eliminate duplicates R: 6 3.221 1.723 0.228 0.370 1.000 0.400 CB 0.782 S: 9 5.467 1.959 0.474 0.269 0.750 0.375 CB 1.160 T: 9 6.674 1.657 -0.086 0.892 1.000 1.000 O 1.118 U: 11 14.987 2.005 0.737 0.888 1.000 0.800 CB 0.980 11 residues pruned to eliminate duplicates V: 14 4.448 1.543 0.084 0.704 0.846 0.692 CB 0.724 W: 12 4.072 1.542 0.264 0.320 0.727 0.455 N 1.057 9 residues pruned to eliminate duplicates X: 6 8.673 1.727 0.159 0.800 1.000 1.000 N 1.490 8 residues pruned to eliminate duplicates Y: 6 4.281 1.421 0.267 0.584 1.000 0.400 CB 0.982 Z: 6 2.974 1.921 0.373 0.595 0.800 0.400 CB 0.576 Z: 9 11.479 2.172 0.778 0.661 0.750 0.625 CB 1.207 8 residues pruned to eliminate duplicates Z: 13 5.139 1.920 0.076 0.435 0.833 0.333 CB 0.922 Z: 7 5.025 1.501 0.194 0.491 1.000 0.333 CB 1.155 Z: 7 3.841 1.571 0.575 0.321 0.833 0.167 CB 0.926 7 residues pruned to eliminate duplicates Z: 11 13.172 1.957 0.752 0.792 1.000 0.800 CB 0.941 11 residues pruned to eliminate duplicates Z: 6 2.625 1.296 0.305 0.446 1.000 0.600 CB 0.733 Z: 7 4.196 1.665 0.685 0.493 0.667 0.333 N 0.922 Z: 6 5.104 1.760 0.722 0.397 0.600 0.400 CB 1.399 7 0.785 1.042 0.476 0.273 0.667 0.167 O 0.404 ? 6 1.154 1.574 -0.044 0.280 0.800 0.400 CB 0.549 ? Z: 9 7.299 1.787 0.466 0.383 0.875 0.500 CB 1.275 16 residues pruned to eliminate duplicates Z: 11 20.072 2.120 0.557 0.836 1.000 0.700 CB 1.439 19 residues pruned to eliminate duplicates Z: 13 3.229 1.624 0.068 0.266 0.750 0.333 N 0.936 10 residues pruned to eliminate duplicates Z: 10 6.970 1.703 0.482 0.403 0.778 0.333 CB 1.310 10 residues pruned to eliminate duplicates Z: 6 9.520 1.992 0.228 0.746 1.000 0.800 CB 1.397 7 residues pruned to eliminate duplicates Z: 13 4.862 1.672 0.345 0.373 0.750 0.417 CB 0.954 Z: 7 3.395 1.817 0.105 0.322 0.833 0.333 CB 1.008 Z: 6 4.792 1.842 -0.126 0.831 1.000 0.600 O 1.000 6 residues pruned to eliminate duplicates Z: 6 2.343 1.766 0.191 0.816 0.800 0.600 CB 0.473 Z: 15 5.191 1.745 0.206 0.277 0.714 0.357 CB 1.187 Z: 7 5.429 1.742 0.272 0.584 0.833 0.667 CB 1.108 7 residues pruned to eliminate duplicates Z: 9 4.860 1.653 0.237 0.318 0.875 0.375 CB 1.174 9 residues pruned to eliminate duplicates Z: 8 2.206 1.339 0.542 0.276 0.714 0.429 CB 0.729 Z: 8 3.687 1.735 0.429 0.393 0.857 0.429 N 0.735 Z: 6 5.613 1.932 0.158 0.447 0.800 0.400 CB 1.482 Z: 7 2.004 1.356 0.289 0.267 0.667 0.500 N 0.915 Z: 9 3.686 1.882 0.470 0.461 0.500 0.125 CB 0.980 Z: 9 5.783 1.779 0.384 0.490 0.750 0.500 CB 1.118 Z: 9 7.814 1.731 0.404 0.741 0.750 0.625 CB 1.222 Z: 7 3.583 1.469 0.986 0.304 0.500 0.500 N 1.248 Z: 7 3.831 1.710 0.221 0.534 0.833 0.500 CB 0.869 5 residues pruned to eliminate duplicates Z: 6 2.206 1.305 0.444 0.367 0.800 0.400 CB 0.755 Z: 8 5.950 1.594 0.217 0.696 0.857 0.714 CB 1.131 8 residues pruned to eliminate duplicates Z: 9 2.634 1.426 0.158 0.384 0.625 0.375 CB 1.021 Z: 8 3.811 1.661 0.360 0.430 0.857 0.571 CB 0.800 Z: 8 2.256 1.517 0.401 0.356 0.571 0.429 CB 0.820 Z: 9 6.144 1.823 0.376 0.497 0.875 0.500 CB 0.993 Using tripeptides from previous cycle as seeds Z: 8 4.473 1.616 0.310 0.385 0.857 0.714 N 1.052 8 residues pruned to eliminate duplicates Z: 11 5.538 1.660 0.308 0.406 0.900 0.600 CB 0.989 9 residues pruned to eliminate duplicates Z: 6 5.143 1.878 0.417 0.362 1.000 0.400 CB 1.002 Z: 11 16.190 2.123 0.431 0.798 0.900 0.600 CB 1.442 12 residues pruned to eliminate duplicates Z: 12 13.652 2.037 0.537 0.772 0.727 0.545 CB 1.421 12 residues pruned to eliminate duplicates Z: 11 16.777 2.116 0.455 0.764 0.900 0.700 CB 1.515 11 residues pruned to eliminate duplicates Z: 14 13.259 1.879 0.622 0.592 0.846 0.385 CB 1.306 14 residues pruned to eliminate duplicates Z: 9 17.910 2.157 0.876 0.605 0.875 0.750 CB 1.619 9 residues pruned to eliminate duplicates Z: 10 12.876 2.071 0.531 0.509 0.889 0.667 CB 1.510 10 residues pruned to eliminate duplicates Z: 12 11.605 2.060 0.555 0.610 0.727 0.545 CB 1.353 11 residues pruned to eliminate duplicates Z: 11 14.727 2.123 0.713 0.728 0.800 0.500 CB 1.303 12 residues pruned to eliminate duplicates Z: 12 11.563 2.100 0.518 0.721 0.818 0.636 CB 1.095 12 residues pruned to eliminate duplicates Z: 8 7.149 2.080 0.290 0.462 0.714 0.286 CB 1.466 8 residues pruned to eliminate duplicates Z: 9 4.756 1.714 0.331 0.655 0.875 0.375 CB 0.729 6 residues pruned to eliminate duplicates Z: 8 6.547 1.863 0.196 0.680 1.000 0.286 CB 0.941 8 residues pruned to eliminate duplicates Z: 9 7.641 1.792 0.166 0.722 0.875 0.625 CB 1.209 8 residues pruned to eliminate duplicates Z: 10 9.696 1.682 0.347 0.845 1.000 0.667 CB 1.061 9 residues pruned to eliminate duplicates Z: 9 6.790 1.682 0.427 0.775 0.875 0.500 N 0.897 9 residues pruned to eliminate duplicates Z: 9 6.050 1.716 0.425 0.613 0.875 0.625 CB 0.899 8 residues pruned to eliminate duplicates Z: 10 9.876 1.668 0.351 0.737 1.000 0.667 CB 1.181 10 residues pruned to eliminate duplicates Z: 8 7.654 1.649 0.604 0.655 0.857 0.286 CB 1.105 8 residues pruned to eliminate duplicates Z: 14 8.690 1.679 0.407 0.645 0.923 0.538 CB 0.966 14 residues pruned to eliminate duplicates Z: 12 14.319 1.950 0.279 0.800 0.909 0.636 CB 1.466 11 residues pruned to eliminate duplicates Z: 11 22.422 2.185 0.537 0.924 0.900 0.700 CB 1.647 11 residues pruned to eliminate duplicates Z: 13 17.411 1.891 0.514 0.894 1.000 0.667 CB 1.260 13 residues pruned to eliminate duplicates Z: 10 9.987 2.122 0.339 0.667 0.889 0.778 CB 1.129 10 residues pruned to eliminate duplicates Z: 6 10.272 2.047 0.467 0.743 1.000 0.200 CB 1.231 7 residues pruned to eliminate duplicates Z: 12 17.641 2.021 0.417 0.791 1.000 0.545 CB 1.439 10 residues pruned to eliminate duplicates Z: 11 22.309 2.186 0.477 0.846 1.000 0.800 CB 1.624 12 residues pruned to eliminate duplicates Z: 13 13.920 1.871 0.487 0.721 0.917 0.583 CB 1.290 13 residues pruned to eliminate duplicates Z: 12 14.892 2.071 0.683 0.772 0.727 0.455 CB 1.392 12 residues pruned to eliminate duplicates Z: 8 5.614 1.565 1.081 0.315 0.571 0.143 N 1.400 Z: 7 4.268 1.463 0.335 0.572 0.833 0.333 CB 0.998 Z: 6 3.516 1.574 0.681 0.602 0.800 0.200 CB 0.674 5 residues pruned to eliminate duplicates Z: 9 7.371 1.521 0.931 0.662 0.750 0.625 CB 1.018 7 residues pruned to eliminate duplicates Z: 10 4.186 1.634 0.518 0.372 0.556 0.222 CB 1.161 7 residues pruned to eliminate duplicates Z: 9 6.438 1.550 0.713 0.754 0.875 0.750 CB 0.782 9 residues pruned to eliminate duplicates Z: 11 6.386 1.687 0.501 0.476 0.800 0.400 CB 1.022 Z: 13 8.683 1.603 0.527 0.621 0.833 0.583 CB 1.097 22 residues pruned to eliminate duplicates Z: 11 14.317 1.789 0.546 0.842 1.000 1.000 CB 1.219 10 residues pruned to eliminate duplicates Z: 10 12.522 1.838 0.601 0.831 1.000 0.889 CB 1.066 10 residues pruned to eliminate duplicates Z: 10 7.312 1.894 0.123 0.492 0.889 0.556 CB 1.300 9 residues pruned to eliminate duplicates Z: 6 5.929 1.693 -0.064 0.845 1.000 0.800 CB 1.244 6 residues pruned to eliminate duplicates Z: 12 5.668 1.770 0.285 0.395 0.818 0.273 N 1.026 12 residues pruned to eliminate duplicates Z: 9 8.316 1.862 0.262 0.508 0.875 0.125 N 1.418 6 residues pruned to eliminate duplicates Z: 10 8.024 1.835 0.495 0.860 1.000 0.667 CB 0.717 7 residues pruned to eliminate duplicates Z: 6 3.110 2.001 0.977 0.788 1.000 0.800 CB 0.273 6 residues pruned to eliminate duplicates Z: 8 6.187 2.074 0.246 0.416 0.857 0.143 CB 1.153 9 residues pruned to eliminate duplicates Z: 6 3.675 2.072 0.621 0.764 0.800 0.800 CB 0.484 6 residues pruned to eliminate duplicates Z: 6 4.053 1.911 0.745 0.463 0.400 0.200 CB 1.412 5 residues pruned to eliminate duplicates Z: 10 12.672 1.810 0.590 0.711 0.889 0.778 O 1.364 13 residues pruned to eliminate duplicates Z: 9 12.922 1.846 0.522 0.720 1.000 0.750 O 1.333 10 residues pruned to eliminate duplicates Z: 7 17.469 2.044 0.523 0.800 1.000 0.500 O 1.763 9 residues pruned to eliminate duplicates Z: 10 21.726 1.876 0.871 0.794 1.000 0.444 O 1.595 7 residues pruned to eliminate duplicates Z: 9 11.968 1.913 0.265 0.831 0.875 0.500 O 1.501 9 residues pruned to eliminate duplicates Z: 13 12.149 1.814 0.491 0.614 0.833 0.583 N 1.397 13 residues pruned to eliminate duplicates Z: 15 14.351 1.737 0.360 0.723 1.000 0.643 N 1.327 15 residues pruned to eliminate duplicates Z: 14 14.059 1.724 0.405 0.754 0.923 0.769 CB 1.391 14 residues pruned to eliminate duplicates Z: 10 9.485 2.126 0.215 0.559 0.778 0.667 CB 1.487 12 residues pruned to eliminate duplicates Z: 8 9.731 1.913 0.398 0.828 1.000 1.000 CB 1.035 8 residues pruned to eliminate duplicates Z: 10 8.985 2.132 0.419 0.501 0.667 0.667 CB 1.484 10 residues pruned to eliminate duplicates Z: 11 9.275 1.972 0.193 0.531 0.800 0.600 CB 1.511 11 residues pruned to eliminate duplicates Z: 10 10.915 2.071 0.239 0.627 0.889 0.778 CB 1.415 10 residues pruned to eliminate duplicates Z: 13 9.085 1.737 0.445 0.604 0.833 0.333 CB 1.136 13 residues pruned to eliminate duplicates Z: 12 6.959 1.726 0.507 0.431 0.636 0.273 CB 1.361 12 residues pruned to eliminate duplicates Z: 7 6.328 2.038 0.261 0.487 0.833 0.500 N 1.222 7 residues pruned to eliminate duplicates Z: 6 3.735 1.558 0.255 0.713 0.800 0.400 N 0.880 5 residues pruned to eliminate duplicates Z: 13 16.841 2.028 0.490 0.738 0.917 0.667 CB 1.418 11 residues pruned to eliminate duplicates Z: 9 16.535 2.111 0.535 0.780 0.875 0.875 CB 1.610 10 residues pruned to eliminate duplicates Z: 11 12.986 1.928 0.641 0.688 0.900 0.600 CB 1.214 11 residues pruned to eliminate duplicates Z: 6 3.986 2.045 0.454 0.362 0.800 0.200 O 0.869 6 residues pruned to eliminate duplicates Z: 8 10.244 2.418 0.218 0.424 0.857 0.429 O 1.659 8 residues pruned to eliminate duplicates Z: 9 8.817 2.206 0.222 0.407 0.750 0.500 CB 1.700 9 residues pruned to eliminate duplicates Z: 9 10.910 2.082 0.703 0.464 0.750 0.375 CB 1.506 9 residues pruned to eliminate duplicates Z: 12 10.009 1.908 0.633 0.691 0.636 0.273 N 1.278 12 residues pruned to eliminate duplicates Z: 6 8.859 2.052 0.997 0.653 0.600 0.200 CB 1.398 Z: 7 2.811 1.771 0.432 0.568 0.833 0.000 CB 0.508 5 residues pruned to eliminate duplicates Z: 6 9.568 1.771 0.409 0.729 1.000 0.800 N 1.395 Z: 6 8.248 1.831 0.396 0.801 0.800 0.600 O 1.387 12 residues pruned to eliminate duplicates Z: 6 2.936 2.028 -0.165 0.316 0.600 0.000 CB 1.583 6 residues pruned to eliminate duplicates Z: 13 3.845 1.784 0.215 0.173 0.583 0.083 N 1.304 Z: 7 3.421 1.584 0.146 0.571 0.833 0.500 CB 0.862 Z: 6 2.134 1.321 0.547 0.275 0.600 0.400 N 1.004 148 residues left after pruning, divided into chains as follows: A: 12 B: 6 C: 9 D: 6 E: 11 F: 13 G: 11 H: 17 I: 12 J: 10 K: 8 L: 8 M: 8 N: 17 CC for partial structure against native data = 13.45 % ------------------------------------------------------------------------------ Global autotracing cycle 13 = 0.300, Contrast = 0.530, Connect. = 0.584 for dens.mod. cycle 1 = 0.300, Contrast = 0.624, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.668, Connect. = 0.661 for dens.mod. cycle 3 = 0.300, Contrast = 0.668, Connect. = 0.671 for dens.mod. cycle 4 = 0.300, Contrast = 0.669, Connect. = 0.678 for dens.mod. cycle 5 = 0.300, Contrast = 0.667, Connect. = 0.682 for dens.mod. cycle 6 = 0.300, Contrast = 0.666, Connect. = 0.686 for dens.mod. cycle 7 = 0.300, Contrast = 0.665, Connect. = 0.689 for dens.mod. cycle 8 = 0.300, Contrast = 0.664, Connect. = 0.691 for dens.mod. cycle 9 = 0.300, Contrast = 0.662, Connect. = 0.692 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1631 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 325 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 7.302 2.076 0.006 0.709 1.000 0.500 CB 1.023 B: 7 5.978 1.678 0.523 0.697 0.667 0.500 CB 1.196 C: 11 7.274 1.883 0.075 0.719 0.800 0.700 CB 1.165 D: 11 14.708 1.996 0.632 0.901 1.000 0.900 CB 1.019 E: 8 12.734 2.214 0.780 0.605 0.857 0.571 CB 1.289 F: 8 7.645 2.101 0.457 0.551 0.714 0.571 CB 1.257 7 residues pruned to eliminate duplicates G: 7 5.777 1.848 0.639 0.477 0.833 0.667 CB 0.956 H: 9 6.254 1.805 0.158 0.328 0.875 0.625 O 1.461 I: 11 16.388 2.118 0.340 0.848 0.900 0.600 CB 1.506 J: 6 2.220 1.928 0.652 0.527 0.600 0.400 CB 0.506 K: 10 9.707 2.112 0.068 0.658 0.889 0.778 CB 1.394 9 residues pruned to eliminate duplicates L: 9 15.399 1.941 0.624 0.836 1.000 0.750 CB 1.293 10 residues pruned to eliminate duplicates M: 10 15.111 2.111 0.234 0.782 0.889 0.667 CB 1.698 10 residues pruned to eliminate duplicates N: 6 2.416 1.740 0.148 0.303 0.600 0.600 N 1.122 O: 6 2.762 1.465 0.449 0.301 0.600 0.600 O 1.211 P: 10 5.101 1.789 0.315 0.576 0.778 0.333 CB 0.863 9 residues pruned to eliminate duplicates Q: 7 4.634 1.745 0.306 0.407 0.667 0.500 CB 1.373 R: 8 5.711 2.014 0.108 0.468 0.857 0.286 N 1.166 S: 6 5.746 1.881 0.615 0.509 0.600 0.400 O 1.398 T: 6 8.957 2.179 0.044 0.512 1.000 0.400 N 1.740 U: 10 4.627 1.946 -0.035 0.642 0.889 0.444 CB 0.809 7 residues pruned to eliminate duplicates V: 8 4.532 1.955 -0.019 0.548 1.000 0.714 CB 0.852 W: 6 2.468 1.784 0.191 0.362 0.600 0.400 CB 1.004 X: 7 7.213 1.985 0.945 0.275 0.667 0.500 CB 1.477 Y: 13 7.466 1.872 0.130 0.423 0.917 0.667 CB 1.204 14 residues pruned to eliminate duplicates Z: 10 7.208 1.909 0.393 0.555 0.778 0.444 CB 1.102 10 residues pruned to eliminate duplicates Z: 7 13.484 2.147 0.582 0.567 1.000 0.500 CB 1.518 8 residues pruned to eliminate duplicates Z: 15 4.256 1.700 0.212 0.236 0.643 0.357 N 1.167 8 residues pruned to eliminate duplicates Z: 20 8.409 1.933 0.386 0.372 0.789 0.526 CB 1.046 9 residues pruned to eliminate duplicates Z: 7 7.151 2.075 0.265 0.410 1.000 0.333 CB 1.223 Z: 6 6.166 1.734 0.338 0.477 1.000 0.800 N 1.218 6 residues pruned to eliminate duplicates Z: 10 6.455 1.995 -0.041 0.607 0.778 0.444 CB 1.306 10 residues pruned to eliminate duplicates Z: 11 6.400 1.845 0.334 0.701 0.900 0.700 CB 0.761 6 1.437 1.862 -0.066 0.284 0.600 0.400 CB 0.786 ? Z: 8 3.457 1.742 0.135 0.310 0.714 0.429 CB 1.141 Z: 7 4.802 1.827 0.122 0.487 0.833 0.333 O 1.163 6 residues pruned to eliminate duplicates Z: 13 8.850 1.760 0.576 0.727 0.833 0.500 CB 0.901 13 residues pruned to eliminate duplicates Z: 7 10.860 1.911 0.202 0.822 1.000 0.833 CB 1.460 Z: 11 9.765 1.948 0.346 0.847 0.900 0.600 CB 0.972 11 residues pruned to eliminate duplicates Z: 12 5.769 1.691 0.570 0.290 0.818 0.364 CB 1.014 10 residues pruned to eliminate duplicates Z: 8 4.784 1.708 0.421 0.399 0.857 0.429 N 0.967 Z: 9 3.283 1.446 0.446 0.334 0.750 0.375 N 0.887 Z: 6 2.286 1.741 0.445 0.607 0.600 0.600 CB 0.612 Z: 7 3.687 1.431 0.343 0.213 1.000 0.500 CB 1.098 Z: 8 4.237 1.612 -0.079 0.558 0.857 0.857 N 1.189 Z: 8 6.119 2.014 0.680 0.780 1.000 0.857 CB 0.534 8 residues pruned to eliminate duplicates Z: 7 8.549 2.270 1.033 0.586 0.667 0.667 CB 1.044 Z: 11 11.331 1.727 0.708 0.683 0.800 0.500 CB 1.283 Z: 7 3.582 1.522 0.306 0.464 0.667 0.333 O 1.144 Z: 6 2.904 1.563 0.551 0.303 0.800 0.400 CB 0.834 Z: 6 2.614 1.941 0.037 0.295 0.800 0.400 CB 0.913 Z: 8 2.391 1.824 0.136 0.187 0.857 0.286 CB 0.741 Z: 9 6.501 1.681 0.411 0.372 0.875 0.625 CB 1.271 Z: 13 6.940 1.834 0.612 0.379 0.750 0.417 CB 1.028 13 residues pruned to eliminate duplicates Z: 7 6.027 1.646 0.844 0.553 0.667 0.667 CB 1.155 Z: 6 3.209 1.529 0.149 0.434 0.800 0.600 N 1.093 Z: 9 4.095 1.643 0.275 0.407 0.625 0.500 CB 1.220 Z: 8 2.062 1.692 0.221 0.204 0.429 0.286 O 1.250 Z: 10 4.070 1.729 0.412 0.569 0.667 0.444 CB 0.779 Z: 8 8.826 1.954 0.753 0.797 0.857 0.571 CB 0.876 Z: 8 6.041 1.643 0.951 0.382 0.857 0.571 CB 0.942 Z: 8 5.161 1.915 0.508 0.388 0.714 0.286 CB 1.065 8 residues pruned to eliminate duplicates Z: 10 8.896 1.652 0.514 0.845 1.000 0.889 CB 0.882 7 residues pruned to eliminate duplicates Z: 6 3.600 1.665 -0.027 0.494 0.800 0.400 O 1.249 Z: 8 3.934 1.703 0.633 0.281 0.571 0.286 N 1.198 Z: 7 5.898 1.934 0.250 0.590 0.667 0.500 N 1.372 7 residues pruned to eliminate duplicates Z: 6 4.685 1.617 0.682 0.237 0.800 0.400 C 1.306 Z: 9 8.650 1.792 0.518 0.781 1.000 0.875 CB 0.878 10 residues pruned to eliminate duplicates Z: 6 6.353 1.765 0.247 0.447 1.000 0.800 CB 1.364 Z: 9 6.751 1.909 -0.191 0.791 1.000 0.875 CB 1.197 Z: 12 4.049 1.854 -0.054 0.420 0.909 0.273 CB 0.832 Z: 8 2.603 1.533 0.700 0.283 0.857 0.429 CB 0.562 Z: 9 10.488 1.838 0.250 0.785 1.000 0.625 CB 1.256 9 residues pruned to eliminate duplicates Z: 7 3.777 1.490 0.582 0.136 0.833 0.167 O 1.233 Z: 7 5.925 1.734 0.311 0.423 1.000 0.333 CB 1.153 5 residues pruned to eliminate duplicates Z: 6 2.871 1.896 0.561 0.100 0.600 0.400 N 1.205 7 1.576 1.595 0.036 0.182 0.667 0.500 N 0.857 ? Z: 7 2.083 1.746 -0.228 0.327 0.833 0.333 CB 0.915 7 residues pruned to eliminate duplicates Z: 6 3.845 1.534 0.389 0.459 0.800 0.600 N 1.052 Z: 9 9.269 1.686 0.428 0.841 1.000 0.875 CB 1.016 Z: 12 7.790 1.537 0.363 0.758 1.000 0.455 CB 0.892 9 residues pruned to eliminate duplicates 6 1.180 1.217 0.226 0.271 0.600 0.600 N 0.765 ? Z: 11 3.304 1.329 0.363 0.253 1.000 0.400 CB 0.766 Z: 6 3.834 1.544 0.254 0.451 0.800 0.400 O 1.163 Z: 12 4.893 1.787 0.124 0.496 0.909 0.727 CB 0.811 12 residues pruned to eliminate duplicates Z: 7 2.786 1.626 0.235 0.125 0.667 0.500 CB 1.360 Z: 8 4.567 1.232 0.696 0.462 0.857 0.571 N 1.002 Z: 7 9.518 2.022 0.205 0.836 1.000 0.833 CB 1.194 7 residues pruned to eliminate duplicates Z: 9 5.386 1.622 0.498 0.401 0.875 0.500 N 0.993 Z: 8 4.561 1.198 1.052 0.300 0.857 0.429 CB 1.023 Using tripeptides from previous cycle as seeds Z: 16 6.141 1.829 0.163 0.466 0.800 0.533 CB 0.964 16 residues pruned to eliminate duplicates Z: 10 2.826 1.980 0.260 0.463 0.778 0.556 CB 0.504 10 residues pruned to eliminate duplicates Z: 8 6.034 2.190 0.092 0.520 0.857 0.429 CB 1.090 8 residues pruned to eliminate duplicates Z: 10 3.740 1.950 -0.117 0.475 0.889 0.444 CB 0.835 10 residues pruned to eliminate duplicates Z: 10 7.086 2.098 0.020 0.551 1.000 0.667 CB 1.050 10 residues pruned to eliminate duplicates Z: 10 8.521 2.118 0.144 0.661 1.000 0.778 CB 1.010 10 residues pruned to eliminate duplicates Z: 12 7.118 1.935 0.061 0.677 0.909 0.455 CB 0.977 12 residues pruned to eliminate duplicates Z: 6 4.106 1.598 0.424 0.262 1.000 0.600 CB 1.058 6 residues pruned to eliminate duplicates Z: 9 2.844 1.530 0.157 0.176 0.750 0.125 CB 1.121 7 residues pruned to eliminate duplicates Z: 11 14.540 2.139 0.365 0.781 0.900 0.700 CB 1.366 14 residues pruned to eliminate duplicates Z: 8 11.267 1.789 0.814 0.878 0.714 0.571 CB 1.333 8 residues pruned to eliminate duplicates Z: 11 17.144 2.169 0.306 0.839 1.000 0.500 CB 1.429 11 residues pruned to eliminate duplicates Z: 10 8.031 2.044 0.573 0.590 0.778 0.222 CB 0.982 10 residues pruned to eliminate duplicates Z: 14 9.086 1.924 0.373 0.579 0.769 0.462 CB 1.149 14 residues pruned to eliminate duplicates Z: 15 11.876 1.923 0.296 0.567 0.857 0.571 CB 1.393 15 residues pruned to eliminate duplicates Z: 8 17.323 2.383 0.740 0.802 0.857 0.857 CB 1.415 8 residues pruned to eliminate duplicates Z: 8 12.567 2.275 0.635 0.733 0.857 0.714 CB 1.209 8 residues pruned to eliminate duplicates Z: 15 14.144 1.910 0.459 0.737 0.929 0.714 CB 1.181 12 residues pruned to eliminate duplicates Z: 7 4.463 2.057 0.031 0.389 0.833 0.500 O 1.159 Z: 10 8.358 1.930 -0.073 0.766 0.889 0.667 O 1.384 6 residues pruned to eliminate duplicates Z: 11 11.552 1.929 0.417 0.747 0.800 0.600 N 1.339 10 residues pruned to eliminate duplicates Z: 11 10.869 1.837 0.196 0.734 1.000 0.600 N 1.267 11 residues pruned to eliminate duplicates Z: 12 12.383 1.926 0.414 0.782 0.909 0.636 CB 1.176 12 residues pruned to eliminate duplicates Z: 9 13.476 2.076 0.245 0.763 1.000 0.625 CB 1.459 9 residues pruned to eliminate duplicates Z: 13 15.577 1.960 0.294 0.707 1.000 0.583 N 1.469 12 residues pruned to eliminate duplicates Z: 11 11.884 1.782 0.433 0.809 0.900 0.600 CB 1.250 11 residues pruned to eliminate duplicates Z: 10 11.451 2.042 0.437 0.804 0.889 0.778 CB 1.122 10 residues pruned to eliminate duplicates Z: 12 9.228 1.909 0.493 0.608 0.727 0.455 N 1.212 11 residues pruned to eliminate duplicates Z: 14 13.791 1.738 0.405 0.756 1.000 0.538 CB 1.246 15 residues pruned to eliminate duplicates Z: 8 14.897 2.248 0.361 0.787 0.857 0.857 CB 1.669 8 residues pruned to eliminate duplicates Z: 13 12.043 2.061 0.255 0.731 0.833 0.583 CB 1.310 36 residues pruned to eliminate duplicates Z: 9 21.029 2.361 0.515 0.914 1.000 0.875 CB 1.470 10 residues pruned to eliminate duplicates Z: 10 20.240 2.270 0.452 0.842 1.000 0.778 CB 1.525 9 residues pruned to eliminate duplicates Z: 12 17.088 2.122 0.168 0.916 1.000 0.909 CB 1.469 10 residues pruned to eliminate duplicates Z: 13 11.487 1.917 -0.087 0.750 1.000 0.583 O 1.516 13 residues pruned to eliminate duplicates Z: 13 14.215 1.973 0.456 0.719 0.833 0.583 CB 1.407 13 residues pruned to eliminate duplicates Z: 14 17.069 1.985 0.399 0.707 1.000 0.846 CB 1.412 15 residues pruned to eliminate duplicates Z: 6 2.676 1.374 0.276 0.579 0.800 0.600 CB 0.791 Z: 7 6.877 1.729 0.799 0.718 0.833 0.500 CB 0.890 3 residues pruned to eliminate duplicates Z: 10 5.634 1.693 0.595 0.586 0.556 0.333 N 1.153 10 residues pruned to eliminate duplicates Z: 8 5.798 1.768 0.697 0.520 0.571 0.286 N 1.252 8 residues pruned to eliminate duplicates Z: 14 8.267 1.661 0.427 0.500 0.846 0.615 CB 1.142 15 residues pruned to eliminate duplicates Z: 9 5.959 1.724 0.709 0.757 0.875 0.625 CB 0.650 9 residues pruned to eliminate duplicates Z: 8 6.391 1.534 1.051 0.452 0.714 0.143 N 1.130 8 residues pruned to eliminate duplicates Z: 11 10.080 1.801 0.516 0.557 0.800 0.600 CB 1.380 11 residues pruned to eliminate duplicates Z: 8 5.853 1.764 0.213 0.691 0.714 0.571 CB 1.216 8 residues pruned to eliminate duplicates Z: 13 7.825 1.784 0.507 0.372 0.833 0.333 CB 1.156 13 residues pruned to eliminate duplicates Z: 14 7.952 1.821 0.305 0.380 0.769 0.385 CB 1.371 14 residues pruned to eliminate duplicates Z: 11 7.500 1.854 0.215 0.502 0.900 0.400 CB 1.167 11 residues pruned to eliminate duplicates Z: 16 12.513 1.739 0.663 0.725 0.933 0.800 CB 0.977 16 residues pruned to eliminate duplicates Z: 15 7.671 1.748 0.289 0.373 0.929 0.429 CB 1.123 15 residues pruned to eliminate duplicates Z: 11 4.406 1.992 0.246 0.507 0.500 0.200 CB 1.116 Z: 10 6.344 1.973 0.626 0.715 0.889 0.667 CB 0.610 10 residues pruned to eliminate duplicates Z: 7 4.612 1.962 0.175 0.468 0.833 0.333 CB 1.012 7 residues pruned to eliminate duplicates Z: 11 13.979 2.021 0.849 0.876 0.900 0.700 CB 0.955 17 residues pruned to eliminate duplicates Z: 12 11.771 1.887 0.627 0.787 0.909 0.636 CB 0.988 12 residues pruned to eliminate duplicates Z: 12 7.189 1.762 0.588 0.592 0.727 0.364 CB 0.976 12 residues pruned to eliminate duplicates Z: 10 4.598 1.835 0.206 0.663 0.778 0.444 CB 0.766 10 residues pruned to eliminate duplicates Z: 11 7.052 1.992 0.434 0.668 0.800 0.500 CB 0.835 11 residues pruned to eliminate duplicates Z: 11 7.185 1.971 0.500 0.614 0.600 0.400 CB 1.150 Z: 15 8.836 1.855 0.312 0.631 0.786 0.571 CB 1.092 23 residues pruned to eliminate duplicates Z: 9 12.304 1.924 0.257 0.869 1.000 1.000 O 1.314 10 residues pruned to eliminate duplicates Z: 12 14.232 1.773 0.490 0.862 1.000 0.818 O 1.193 10 residues pruned to eliminate duplicates Z: 9 14.717 1.987 0.563 0.792 1.000 0.500 O 1.297 9 residues pruned to eliminate duplicates Z: 11 17.471 1.926 0.461 0.828 1.000 0.700 O 1.478 12 residues pruned to eliminate duplicates Z: 12 12.288 1.808 0.335 0.764 0.909 0.545 O 1.336 12 residues pruned to eliminate duplicates Z: 11 9.236 1.815 0.544 0.566 0.700 0.500 CB 1.396 11 residues pruned to eliminate duplicates Z: 10 7.057 1.811 0.458 0.592 0.667 0.556 O 1.224 10 residues pruned to eliminate duplicates Z: 12 14.304 1.845 0.498 0.738 0.909 0.545 O 1.387 12 residues pruned to eliminate duplicates Z: 8 10.144 1.964 0.420 0.787 1.000 0.571 CB 1.068 8 residues pruned to eliminate duplicates Z: 9 8.040 2.109 0.103 0.566 0.750 0.625 CB 1.528 Z: 7 4.157 1.851 0.107 0.397 0.833 0.500 CB 1.109 7 residues pruned to eliminate duplicates Z: 9 7.749 2.105 0.095 0.564 0.875 0.500 CB 1.277 9 residues pruned to eliminate duplicates Z: 8 11.961 2.066 0.533 0.681 0.857 0.714 N 1.410 8 residues pruned to eliminate duplicates 7 1.152 1.674 0.629 0.367 0.333 0.333 N 0.597 ? Z: 8 6.792 2.083 0.426 0.523 0.714 0.571 CB 1.183 8 residues pruned to eliminate duplicates Z: 12 7.801 1.776 0.679 0.447 0.818 0.455 N 1.019 12 residues pruned to eliminate duplicates Z: 11 13.863 2.089 0.414 0.668 0.800 0.700 CB 1.588 12 residues pruned to eliminate duplicates Z: 13 12.523 1.963 0.503 0.737 0.833 0.417 CB 1.188 11 residues pruned to eliminate duplicates Z: 18 12.445 1.965 0.330 0.698 0.706 0.471 CB 1.366 14 residues pruned to eliminate duplicates Z: 10 9.171 1.922 0.474 0.833 0.778 0.222 CB 1.041 11 residues pruned to eliminate duplicates Z: 7 9.538 1.961 0.203 0.787 1.000 0.833 CB 1.283 6 residues pruned to eliminate duplicates Z: 17 17.621 2.008 0.332 0.786 0.875 0.688 O 1.465 23 residues pruned to eliminate duplicates Z: 6 16.354 2.054 0.673 0.848 1.000 0.600 CB 1.579 6 residues pruned to eliminate duplicates Z: 6 5.046 1.917 0.349 0.459 0.600 0.600 CB 1.518 6 residues pruned to eliminate duplicates Z: 14 5.807 1.662 0.239 0.408 0.769 0.308 CB 1.119 20 residues pruned to eliminate duplicates 151 residues left after pruning, divided into chains as follows: A: 8 B: 7 C: 6 D: 9 E: 14 F: 13 G: 11 H: 21 I: 15 J: 11 K: 19 L: 17 CC for partial structure against native data = 12.03 % ------------------------------------------------------------------------------ Global autotracing cycle 14 = 0.300, Contrast = 0.571, Connect. = 0.584 for dens.mod. cycle 1 = 0.300, Contrast = 0.670, Connect. = 0.617 for dens.mod. cycle 2 = 0.300, Contrast = 0.701, Connect. = 0.654 for dens.mod. cycle 3 = 0.300, Contrast = 0.693, Connect. = 0.665 for dens.mod. cycle 4 = 0.300, Contrast = 0.690, Connect. = 0.672 for dens.mod. cycle 5 = 0.300, Contrast = 0.685, Connect. = 0.677 for dens.mod. cycle 6 = 0.300, Contrast = 0.681, Connect. = 0.682 for dens.mod. cycle 7 = 0.300, Contrast = 0.677, Connect. = 0.684 for dens.mod. cycle 8 = 0.300, Contrast = 0.674, Connect. = 0.687 for dens.mod. cycle 9 = 0.300, Contrast = 0.672, Connect. = 0.688 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1636 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 317 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 4.732 1.722 0.033 0.266 0.800 0.600 O 1.373 B: 10 11.969 2.001 0.394 0.873 1.000 0.889 CB 1.042 C: 7 8.453 2.167 0.148 0.694 0.833 0.833 CB 1.393 D: 7 2.813 1.361 0.242 0.487 0.833 0.500 CB 0.825 E: 12 7.272 1.857 0.629 0.774 0.727 0.636 CB 0.782 F: 16 16.054 1.916 0.562 0.819 0.867 0.600 CB 1.211 G: 8 4.381 1.759 0.329 0.700 1.000 0.571 CB 0.590 H: 9 8.705 1.907 0.563 0.789 0.625 0.375 N 1.281 I: 8 4.625 1.936 0.298 0.440 0.571 0.571 CB 1.296 J: 8 14.356 2.158 0.242 0.894 1.000 1.000 CB 1.453 K: 7 2.288 1.264 0.980 0.418 0.667 0.667 CB 0.610 L: 7 10.550 1.829 0.643 0.588 1.000 1.000 CB 1.318 M: 10 7.953 1.804 0.385 0.652 0.778 0.444 CB 1.184 N: 10 8.570 1.802 0.138 0.777 1.000 0.667 CB 1.091 O: 8 6.859 1.805 0.813 0.455 0.714 0.571 CB 1.161 P: 7 3.410 1.852 0.289 0.274 0.667 0.500 CB 1.131 Q: 10 2.796 1.458 0.462 0.313 0.556 0.444 CB 0.968 R: 6 7.654 2.080 0.623 0.447 0.600 0.600 N 1.785 S: 8 11.921 2.113 0.206 0.871 1.000 1.000 CB 1.290 17 residues pruned to eliminate duplicates T: 6 2.625 1.529 0.425 0.316 0.600 0.600 CB 1.100 U: 10 3.395 1.756 0.748 0.188 0.444 0.222 CB 1.205 V: 9 16.217 1.856 0.606 0.899 1.000 1.000 CB 1.374 7 residues pruned to eliminate duplicates W: 8 3.639 1.368 1.065 0.539 0.571 0.143 O 0.820 X: 10 11.314 1.917 0.527 0.779 0.889 0.667 CB 1.134 Y: 9 15.671 1.921 0.543 0.883 1.000 1.000 CB 1.352 10 residues pruned to eliminate duplicates Z: 8 10.794 2.002 0.078 0.885 1.000 1.000 CB 1.364 8 residues pruned to eliminate duplicates Z: 11 5.400 1.733 0.071 0.851 1.000 0.900 CB 0.681 12 residues pruned to eliminate duplicates Z: 10 8.868 1.993 0.384 0.864 0.889 0.889 CB 0.884 Z: 9 3.869 1.694 -0.018 0.394 0.750 0.250 N 1.227 Z: 6 7.407 1.962 0.174 0.524 1.000 0.400 CB 1.404 Z: 6 3.725 1.628 0.638 0.537 0.800 0.400 N 0.753 Z: 9 5.992 1.774 0.436 0.255 0.750 0.375 CB 1.468 Z: 6 2.717 1.823 0.640 0.588 0.800 0.600 CB 0.467 Z: 9 2.236 1.553 0.458 0.158 0.625 0.625 N 0.849 Z: 10 5.527 1.763 -0.012 0.513 1.000 0.667 CB 1.045 Z: 7 8.463 1.919 0.040 0.888 1.000 0.667 CB 1.247 Z: 12 4.898 1.698 0.094 0.407 0.818 0.727 N 1.071 Z: 6 6.057 1.913 1.326 0.313 0.600 0.400 N 1.248 Z: 7 2.493 1.453 0.309 0.127 0.667 0.333 CB 1.282 Z: 7 10.698 2.070 0.342 0.625 1.000 0.833 CB 1.398 Z: 6 2.506 1.307 0.579 0.410 0.800 0.400 CB 0.746 Z: 6 3.779 1.622 0.171 0.540 0.800 0.600 CB 1.070 Z: 6 7.037 1.914 0.468 0.503 1.000 0.800 CB 1.116 Z: 8 5.823 1.942 0.390 0.656 0.857 0.857 CB 0.823 Z: 8 4.704 1.704 0.462 0.366 0.714 0.286 CB 1.154 Z: 6 8.276 1.632 1.056 0.765 0.800 0.800 O 1.090 Z: 8 4.305 1.831 -0.250 0.668 1.000 0.714 CB 1.014 Z: 7 6.297 2.055 0.090 0.867 1.000 0.833 CB 0.839 6 residues pruned to eliminate duplicates Z: 10 5.604 1.782 0.118 0.669 0.778 0.556 CB 1.031 13 residues pruned to eliminate duplicates Z: 7 4.997 1.590 0.613 0.356 0.833 0.167 O 1.115 Z: 7 3.763 1.555 0.703 0.306 0.667 0.500 CB 1.079 Z: 8 2.258 1.316 0.169 0.247 0.714 0.429 CB 1.039 Z: 6 2.825 1.572 0.090 0.402 1.000 0.600 CB 0.818 7 1.559 1.371 0.143 0.106 0.833 0.667 CB 0.805 ? 6 1.707 1.278 0.402 0.297 0.800 0.600 CB 0.668 ? Z: 6 2.808 1.434 0.019 0.727 0.800 0.400 CB 0.875 5 residues pruned to eliminate duplicates Z: 6 3.622 1.379 0.559 0.318 0.800 0.600 CB 1.151 Z: 8 4.083 1.545 0.659 0.222 0.857 0.286 CB 0.972 Z: 14 4.190 1.362 0.503 0.186 0.769 0.385 CB 1.076 8 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 8.429 1.890 1.082 0.731 1.000 0.800 CB 0.778 6 residues pruned to eliminate duplicates Z: 6 6.779 2.218 0.170 0.472 0.800 0.400 CB 1.503 6 residues pruned to eliminate duplicates Z: 10 5.811 1.897 0.027 0.391 0.889 0.333 CB 1.255 8 residues pruned to eliminate duplicates Z: 7 3.598 1.522 0.220 0.432 0.667 0.667 O 1.273 Z: 7 5.870 1.739 0.081 0.552 0.833 0.833 N 1.454 Z: 11 16.056 2.057 0.510 0.740 0.900 0.600 CB 1.465 16 residues pruned to eliminate duplicates Z: 10 12.470 2.045 0.714 0.732 0.778 0.667 CB 1.238 10 residues pruned to eliminate duplicates Z: 11 11.427 1.818 0.488 0.592 1.000 0.500 CB 1.223 11 residues pruned to eliminate duplicates Z: 11 21.077 2.117 0.582 0.850 1.000 0.600 CB 1.474 12 residues pruned to eliminate duplicates Z: 9 18.505 2.198 0.361 0.857 1.000 0.875 CB 1.612 9 residues pruned to eliminate duplicates Z: 10 18.462 2.146 0.567 0.721 1.000 0.889 CB 1.499 10 residues pruned to eliminate duplicates Z: 10 14.319 2.188 0.316 0.720 0.889 0.889 CB 1.529 10 residues pruned to eliminate duplicates Z: 9 12.467 2.255 0.380 0.616 0.750 0.625 CB 1.693 9 residues pruned to eliminate duplicates Z: 11 15.977 2.115 0.527 0.821 0.900 0.900 CB 1.317 11 residues pruned to eliminate duplicates Z: 9 19.302 2.210 0.929 0.863 1.000 0.750 CB 1.175 9 residues pruned to eliminate duplicates Z: 11 2.871 1.666 -0.116 0.190 0.800 0.300 CB 1.115 8 residues pruned to eliminate duplicates Z: 8 8.812 2.057 0.122 0.750 1.000 0.571 CB 1.155 8 residues pruned to eliminate duplicates Z: 8 5.387 1.968 -0.019 0.435 1.000 0.571 CB 1.128 9 residues pruned to eliminate duplicates Z: 12 9.998 1.798 0.380 0.773 0.818 0.636 CB 1.168 12 residues pruned to eliminate duplicates Z: 9 11.338 2.000 0.338 0.735 0.875 0.750 CB 1.386 12 residues pruned to eliminate duplicates Z: 9 11.947 1.916 0.505 0.787 1.000 0.625 CB 1.139 9 residues pruned to eliminate duplicates Z: 11 13.351 1.879 0.759 0.639 1.000 0.700 CB 1.122 9 residues pruned to eliminate duplicates Z: 10 11.355 1.869 0.563 0.735 0.778 0.333 O 1.349 9 residues pruned to eliminate duplicates Z: 7 11.104 1.951 0.785 0.628 0.833 0.500 CB 1.385 7 residues pruned to eliminate duplicates Z: 13 9.033 1.788 0.209 0.668 0.917 0.583 CB 1.126 10 residues pruned to eliminate duplicates Z: 8 13.440 2.254 0.268 0.770 0.857 0.857 CB 1.633 Z: 10 16.037 2.090 0.358 0.909 1.000 1.000 CB 1.336 26 residues pruned to eliminate duplicates Z: 10 13.670 2.134 0.234 0.874 0.889 0.778 CB 1.418 10 residues pruned to eliminate duplicates Z: 11 9.186 1.961 0.312 0.598 0.900 0.500 CB 1.143 11 residues pruned to eliminate duplicates Z: 15 9.745 1.745 0.509 0.397 0.786 0.357 CB 1.403 15 residues pruned to eliminate duplicates Z: 6 8.683 2.110 0.433 0.790 0.800 0.600 CB 1.245 5 residues pruned to eliminate duplicates Z: 10 18.286 2.125 0.362 0.885 1.000 0.667 CB 1.521 9 residues pruned to eliminate duplicates Z: 10 19.387 2.075 0.537 0.811 1.000 0.667 CB 1.546 12 residues pruned to eliminate duplicates Z: 10 12.937 2.007 0.204 0.845 1.000 0.667 CB 1.327 10 residues pruned to eliminate duplicates Z: 11 5.588 1.716 0.535 0.357 0.600 0.500 CB 1.304 Z: 8 6.098 1.638 0.404 0.777 0.714 0.571 CB 1.099 9 residues pruned to eliminate duplicates Z: 8 6.103 1.821 0.327 0.625 0.714 0.571 CB 1.188 8 residues pruned to eliminate duplicates Z: 12 6.899 1.676 0.201 0.604 0.818 0.455 CB 1.145 7 residues pruned to eliminate duplicates Z: 9 9.718 1.621 0.623 0.750 1.000 0.625 CB 1.045 9 residues pruned to eliminate duplicates Z: 10 8.228 1.921 0.812 0.172 0.667 0.222 N 1.758 Z: 8 8.428 1.880 0.366 0.714 1.000 0.857 CB 1.022 9 residues pruned to eliminate duplicates Z: 7 6.021 1.542 0.369 0.635 1.000 0.667 O 1.025 4 residues pruned to eliminate duplicates Z: 10 11.072 1.726 0.440 0.768 0.889 0.778 O 1.318 10 residues pruned to eliminate duplicates Z: 10 4.688 1.755 -0.047 0.567 0.889 0.556 CB 0.984 10 residues pruned to eliminate duplicates Z: 9 7.993 2.138 0.018 0.394 1.000 0.500 N 1.454 Z: 11 11.480 2.032 0.445 0.770 0.900 0.500 CB 1.081 21 residues pruned to eliminate duplicates Z: 9 8.380 2.006 0.665 0.876 1.000 0.750 CB 0.645 9 residues pruned to eliminate duplicates Z: 7 8.381 2.038 0.199 0.763 1.000 0.500 CB 1.109 7 residues pruned to eliminate duplicates Z: 11 5.657 1.965 0.265 0.393 0.700 0.400 CB 1.151 11 residues pruned to eliminate duplicates Z: 9 7.676 1.846 0.781 0.568 0.875 0.500 CB 0.883 Z: 6 8.237 1.968 0.672 0.653 0.800 0.600 CB 1.213 6 residues pruned to eliminate duplicates Z: 8 8.180 1.917 0.648 0.729 0.857 0.286 CB 0.929 16 residues pruned to eliminate duplicates Z: 11 11.269 1.947 0.282 0.812 1.000 0.700 CB 1.088 12 residues pruned to eliminate duplicates Z: 10 6.538 2.011 0.533 0.753 0.778 0.667 CB 0.725 10 residues pruned to eliminate duplicates Z: 8 2.558 1.778 0.378 0.403 0.714 0.429 CB 0.612 Z: 9 18.531 1.927 0.677 0.875 1.000 0.875 CB 1.474 10 residues pruned to eliminate duplicates Z: 10 14.666 1.972 0.404 0.844 1.000 0.667 O 1.314 9 residues pruned to eliminate duplicates Z: 11 13.665 1.947 0.353 0.795 1.000 0.700 CB 1.267 11 residues pruned to eliminate duplicates Z: 9 17.038 1.961 0.533 0.790 1.000 0.625 CB 1.554 9 residues pruned to eliminate duplicates Z: 8 7.974 1.908 0.414 0.557 0.714 0.429 N 1.481 8 residues pruned to eliminate duplicates Z: 8 9.891 1.999 0.479 0.659 0.857 0.571 CB 1.273 8 residues pruned to eliminate duplicates Z: 11 15.772 1.930 0.291 0.838 1.000 0.800 CB 1.496 11 residues pruned to eliminate duplicates Z: 14 8.799 1.789 0.332 0.527 0.692 0.231 CB 1.440 14 residues pruned to eliminate duplicates Z: 13 9.854 1.787 0.403 0.701 0.833 0.250 CB 1.133 13 residues pruned to eliminate duplicates Z: 6 5.798 1.956 0.299 0.560 0.800 0.400 N 1.203 Z: 13 10.913 1.892 0.450 0.631 0.833 0.667 O 1.218 16 residues pruned to eliminate duplicates Z: 12 12.842 1.986 0.433 0.607 0.818 0.545 O 1.502 12 residues pruned to eliminate duplicates Z: 14 19.229 2.152 0.643 0.561 0.846 0.385 N 1.680 14 residues pruned to eliminate duplicates Z: 13 9.803 1.996 0.782 0.529 0.667 0.333 N 1.160 13 residues pruned to eliminate duplicates Z: 14 6.835 1.992 0.347 0.351 0.615 0.231 N 1.349 14 residues pruned to eliminate duplicates Z: 15 12.072 1.998 0.474 0.417 0.786 0.500 N 1.522 15 residues pruned to eliminate duplicates Z: 10 18.085 2.024 0.742 0.582 1.000 0.667 O 1.580 10 residues pruned to eliminate duplicates Z: 12 16.822 2.051 0.566 0.631 1.000 0.818 CB 1.396 12 residues pruned to eliminate duplicates Z: 14 9.558 1.928 0.591 0.524 0.615 0.231 CB 1.372 14 residues pruned to eliminate duplicates Z: 11 3.341 1.984 1.166 0.302 0.400 0.000 CB 0.766 11 residues pruned to eliminate duplicates Z: 11 3.654 1.861 0.271 0.345 0.800 0.400 CB 0.723 11 residues pruned to eliminate duplicates Z: 6 10.412 2.004 0.691 0.767 0.800 0.600 O 1.356 6 residues pruned to eliminate duplicates 114 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 14 D: 11 E: 6 F: 7 G: 11 H: 10 I: 11 J: 10 K: 19 CC for partial structure against native data = 11.81 % ------------------------------------------------------------------------------ Global autotracing cycle 15 = 0.300, Contrast = 0.589, Connect. = 0.585 for dens.mod. cycle 1 = 0.300, Contrast = 0.684, Connect. = 0.611 for dens.mod. cycle 2 = 0.300, Contrast = 0.712, Connect. = 0.648 for dens.mod. cycle 3 = 0.300, Contrast = 0.706, Connect. = 0.660 for dens.mod. cycle 4 = 0.300, Contrast = 0.699, Connect. = 0.668 for dens.mod. cycle 5 = 0.300, Contrast = 0.692, Connect. = 0.674 for dens.mod. cycle 6 = 0.300, Contrast = 0.685, Connect. = 0.677 for dens.mod. cycle 7 = 0.300, Contrast = 0.680, Connect. = 0.681 for dens.mod. cycle 8 = 0.300, Contrast = 0.676, Connect. = 0.683 for dens.mod. cycle 9 = 0.300, Contrast = 0.673, Connect. = 0.687 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1680 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 309 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 16.907 2.119 0.683 0.883 0.889 0.889 CB 1.286 B: 9 17.726 2.268 0.638 0.899 1.000 0.875 CB 1.206 C: 9 16.113 2.295 0.663 0.888 1.000 0.875 CB 1.076 9 residues pruned to eliminate duplicates D: 10 12.013 1.653 0.823 0.854 0.889 0.778 CB 1.105 E: 11 19.173 2.221 0.486 0.898 1.000 0.800 CB 1.314 10 residues pruned to eliminate duplicates F: 9 22.113 2.370 0.529 0.875 1.000 0.500 CB 1.568 11 residues pruned to eliminate duplicates G: 10 13.542 1.790 0.355 0.839 1.000 0.778 CB 1.391 10 residues pruned to eliminate duplicates H: 11 9.828 1.857 0.336 0.703 0.900 0.700 CB 1.156 11 residues pruned to eliminate duplicates I: 10 8.931 1.774 0.510 0.745 0.778 0.556 N 1.147 J: 7 5.152 1.747 0.265 0.771 0.833 0.833 CB 0.898 K: 7 3.162 1.696 0.858 0.414 0.500 0.500 CB 0.896 L: 9 6.351 1.776 0.066 0.453 0.875 0.500 CB 1.422 M: 6 3.209 1.646 0.531 0.696 1.000 0.600 CB 0.476 N: 8 4.097 1.735 0.393 0.309 0.571 0.429 O 1.386 O: 6 2.501 1.944 -0.116 0.462 0.800 0.600 CB 0.846 P: 6 17.046 2.476 0.275 0.788 1.000 1.000 CB 1.875 6 residues pruned to eliminate duplicates Q: 7 3.772 1.648 0.882 0.384 0.500 0.500 N 1.123 8 residues pruned to eliminate duplicates R: 9 12.791 1.883 0.563 0.791 0.875 0.750 N 1.361 9 residues pruned to eliminate duplicates S: 6 7.886 2.390 0.115 0.854 1.000 0.800 CB 0.977 6 residues pruned to eliminate duplicates T: 6 5.568 1.779 0.425 0.760 0.800 0.600 O 0.974 U: 6 5.628 2.128 0.555 0.742 0.800 0.600 CB 0.766 V: 12 11.388 1.808 0.488 0.618 0.818 0.545 O 1.395 9 residues pruned to eliminate duplicates W: 6 6.880 2.073 0.497 0.685 0.800 0.400 CB 1.046 X: 8 9.904 2.007 0.083 0.798 1.000 0.571 CB 1.327 6 residues pruned to eliminate duplicates Y: 10 4.128 1.467 0.609 0.246 0.889 0.556 CB 0.879 Z: 7 13.371 2.034 0.583 0.740 0.833 0.667 CB 1.641 8 residues pruned to eliminate duplicates Z: 6 2.299 2.171 0.507 0.144 0.400 0.200 CB 1.221 6 1.848 1.255 0.661 0.404 0.600 0.400 N 0.731 ? Z: 8 3.948 1.617 0.336 0.163 0.714 0.286 CA 1.458 Z: 7 3.451 1.484 0.139 0.333 0.833 0.667 O 1.200 Z: 10 5.041 1.797 0.621 0.550 0.778 0.444 N 0.707 10 residues pruned to eliminate duplicates Z: 7 3.090 1.595 0.171 0.237 0.667 0.500 N 1.376 Z: 6 4.051 1.661 -0.154 0.617 1.000 1.000 O 1.155 6 1.833 1.406 0.132 0.294 0.600 0.400 N 1.081 ? Z: 6 6.239 1.910 0.259 0.881 1.000 1.000 CB 0.841 Z: 6 3.116 1.843 0.505 0.619 0.600 0.600 CB 0.748 Z: 14 7.603 1.802 0.007 0.518 0.846 0.385 N 1.349 Z: 10 10.881 1.987 0.408 0.830 1.000 0.778 CB 0.976 6 1.998 1.367 0.645 0.330 0.600 0.600 CB 0.799 ? Z: 7 10.445 2.096 0.966 0.656 0.667 0.500 CB 1.343 7 residues pruned to eliminate duplicates Z: 9 6.584 1.826 0.268 0.421 0.875 0.375 CB 1.248 6 1.836 1.707 0.263 0.350 0.600 0.400 CB 0.747 ? Z: 15 3.703 1.635 0.287 0.258 0.571 0.357 CB 1.085 7 1.579 1.495 0.045 0.225 0.667 0.500 CB 0.853 ? Z: 7 8.620 1.856 0.200 0.828 0.833 0.667 CB 1.428 7 residues pruned to eliminate duplicates Z: 9 6.258 1.738 0.439 0.590 0.750 0.625 N 1.082 9 residues pruned to eliminate duplicates 7 1.733 1.742 0.870 0.204 0.333 0.167 N 0.925 ? Z: 8 4.560 1.650 0.285 0.413 0.714 0.429 N 1.246 6 residues pruned to eliminate duplicates Z: 9 4.670 1.673 0.426 0.309 0.625 0.375 N 1.369 Z: 9 12.744 2.371 0.218 0.812 0.875 0.750 CB 1.359 8 residues pruned to eliminate duplicates Z: 10 4.066 1.743 0.433 0.164 0.556 0.333 CB 1.470 Z: 8 4.440 1.794 0.060 0.718 0.857 0.429 O 0.846 Z: 7 4.963 1.847 0.133 0.389 0.833 0.500 N 1.308 Z: 7 3.268 1.501 0.383 0.314 0.833 0.333 CB 0.947 Z: 7 2.005 1.462 -0.095 0.207 0.833 0.333 N 1.050 Z: 6 4.115 1.729 0.400 0.468 0.800 0.400 CB 0.982 Z: 6 8.338 2.017 0.466 0.671 1.000 0.600 O 1.077 6 residues pruned to eliminate duplicates Z: 7 5.440 1.994 0.658 0.596 0.500 0.500 N 1.227 7 residues pruned to eliminate duplicates Z: 7 5.669 1.842 0.121 0.667 0.833 0.833 CB 1.152 Z: 6 2.356 1.179 0.259 0.628 0.800 0.600 N 0.786 Z: 7 5.335 1.238 0.811 0.796 0.833 0.500 N 0.900 Z: 6 5.067 1.727 -0.120 0.501 1.000 0.600 CB 1.489 Z: 8 6.947 1.769 0.882 0.454 0.857 0.429 N 0.964 Z: 7 2.527 1.765 0.172 0.151 0.833 0.167 CB 0.919 Z: 9 5.296 1.594 0.210 0.610 0.875 0.500 N 1.000 Z: 6 3.339 1.250 1.220 0.488 0.600 0.600 N 0.908 Z: 6 5.179 1.698 0.782 0.501 0.600 0.600 N 1.274 6 residues pruned to eliminate duplicates Z: 8 3.546 1.381 0.207 0.349 0.857 0.286 N 1.105 Using tripeptides from previous cycle as seeds Z: 8 12.543 1.943 0.342 0.877 1.000 0.857 O 1.320 8 residues pruned to eliminate duplicates Z: 7 11.941 2.090 0.753 0.521 0.833 0.333 CB 1.564 8 residues pruned to eliminate duplicates Z: 11 9.096 1.737 0.099 0.829 1.000 0.800 CB 1.134 11 residues pruned to eliminate duplicates Z: 11 8.113 1.744 0.366 0.634 0.800 0.500 CB 1.187 11 residues pruned to eliminate duplicates Z: 10 6.348 2.040 0.012 0.604 0.778 0.444 CB 1.193 10 residues pruned to eliminate duplicates Z: 6 5.022 1.956 0.101 0.490 0.800 0.600 O 1.316 6 residues pruned to eliminate duplicates Z: 7 6.224 1.734 0.562 0.573 0.833 0.667 CB 1.049 7 residues pruned to eliminate duplicates Z: 10 4.698 1.617 0.176 0.278 0.889 0.333 CB 1.191 6 residues pruned to eliminate duplicates Z: 6 4.359 1.677 0.452 0.268 0.800 0.200 O 1.303 8 residues pruned to eliminate duplicates Z: 8 8.893 1.590 0.891 0.654 0.857 0.571 O 1.130 Z: 7 5.095 1.691 0.033 0.780 1.000 1.000 CB 0.930 7 residues pruned to eliminate duplicates Z: 8 3.738 1.781 0.491 0.197 0.714 0.286 CB 1.068 Z: 9 11.104 1.556 0.753 0.814 0.875 0.250 CB 1.252 Z: 7 4.700 1.538 0.676 0.742 0.667 0.333 O 0.899 7 residues pruned to eliminate duplicates 6 1.639 1.442 0.329 0.394 0.400 0.000 O 1.070 ? 6 1.943 1.529 0.733 0.242 0.400 0.200 O 1.104 ? Z: 10 7.174 2.028 -0.172 0.551 1.000 0.333 CB 1.356 10 residues pruned to eliminate duplicates Z: 7 2.494 2.011 -0.280 0.440 0.667 0.333 CB 1.122 8 residues pruned to eliminate duplicates Z: 8 3.541 1.458 0.115 0.618 0.857 0.714 O 0.859 Z: 9 14.776 2.097 0.366 0.740 0.875 0.750 CB 1.681 Z: 6 12.796 1.880 0.805 0.672 0.800 0.600 O 1.799 6 residues pruned to eliminate duplicates Z: 10 22.060 2.114 0.716 0.874 1.000 0.778 CB 1.476 9 residues pruned to eliminate duplicates Z: 11 16.169 2.071 0.277 0.851 0.900 0.800 CB 1.590 11 residues pruned to eliminate duplicates Z: 10 14.040 2.163 0.464 0.672 1.000 0.667 CB 1.261 10 residues pruned to eliminate duplicates Z: 10 14.560 2.206 0.509 0.603 1.000 0.667 CB 1.322 10 residues pruned to eliminate duplicates Z: 9 16.580 2.255 0.672 0.792 0.875 0.625 CB 1.375 9 residues pruned to eliminate duplicates Z: 8 15.446 2.331 0.791 0.806 0.857 0.714 CB 1.249 8 residues pruned to eliminate duplicates Z: 10 20.586 2.387 0.456 0.904 1.000 0.889 CB 1.407 9 residues pruned to eliminate duplicates Z: 9 28.023 2.477 0.820 0.894 1.000 0.875 CB 1.577 10 residues pruned to eliminate duplicates Z: 9 27.054 2.466 0.746 0.907 1.000 1.000 CB 1.578 9 residues pruned to eliminate duplicates Z: 10 22.495 2.419 0.555 0.878 1.000 1.000 CB 1.447 10 residues pruned to eliminate duplicates Z: 10 22.953 2.441 0.584 0.763 0.889 0.778 CB 1.761 9 residues pruned to eliminate duplicates Z: 11 28.731 2.365 0.679 0.900 1.000 0.700 CB 1.634 11 residues pruned to eliminate duplicates Z: 12 20.684 2.230 0.754 0.828 0.909 0.545 CB 1.321 12 residues pruned to eliminate duplicates Z: 11 6.863 2.052 0.979 0.607 0.400 0.300 N 1.207 11 residues pruned to eliminate duplicates Z: 6 3.343 1.871 0.227 0.500 0.600 0.200 N 1.085 Z: 11 17.063 2.023 0.404 0.874 1.000 0.800 CB 1.384 12 residues pruned to eliminate duplicates Z: 8 10.673 2.004 0.480 0.845 0.857 0.571 CB 1.179 8 residues pruned to eliminate duplicates Z: 11 10.929 2.103 0.270 0.779 0.700 0.700 CB 1.445 11 residues pruned to eliminate duplicates Z: 12 5.953 1.825 0.460 0.392 0.636 0.364 CB 1.186 12 residues pruned to eliminate duplicates Z: 11 9.595 2.113 0.308 0.625 0.700 0.400 CB 1.394 11 residues pruned to eliminate duplicates Z: 13 8.208 1.916 0.301 0.343 0.917 0.250 CB 1.231 13 residues pruned to eliminate duplicates Z: 7 10.036 1.965 0.634 0.564 0.833 0.500 N 1.439 7 residues pruned to eliminate duplicates Z: 9 6.016 2.188 0.385 0.384 0.750 0.500 CB 1.059 9 residues pruned to eliminate duplicates Z: 8 11.145 1.987 0.554 0.594 0.857 0.571 CB 1.455 6 residues pruned to eliminate duplicates Z: 10 14.843 2.009 0.310 0.776 1.000 0.889 CB 1.473 9 residues pruned to eliminate duplicates Z: 12 14.009 1.844 0.250 0.773 1.000 0.727 CB 1.438 10 residues pruned to eliminate duplicates Z: 10 15.661 1.987 0.430 0.881 1.000 1.000 CB 1.330 11 residues pruned to eliminate duplicates Z: 11 15.614 1.910 0.407 0.863 1.000 0.900 CB 1.348 10 residues pruned to eliminate duplicates Z: 8 15.780 2.002 0.442 0.877 1.000 1.000 CB 1.501 8 residues pruned to eliminate duplicates Z: 11 14.397 1.954 0.433 0.724 1.000 0.500 CB 1.329 11 residues pruned to eliminate duplicates Z: 11 9.396 1.891 0.266 0.698 0.900 0.700 CB 1.151 11 residues pruned to eliminate duplicates Z: 7 2.705 1.835 -0.355 0.348 0.833 0.167 N 1.320 7 residues pruned to eliminate duplicates Z: 10 9.262 1.854 0.358 0.627 0.778 0.556 CB 1.399 10 residues pruned to eliminate duplicates Z: 6 3.317 1.928 0.088 0.342 0.600 0.400 N 1.400 6 residues pruned to eliminate duplicates Z: 10 6.749 1.881 0.297 0.447 0.778 0.556 N 1.252 9 residues pruned to eliminate duplicates Z: 11 9.319 1.811 0.559 0.743 0.800 0.600 N 1.050 11 residues pruned to eliminate duplicates Z: 11 11.284 1.941 0.513 0.658 0.800 0.300 N 1.312 11 residues pruned to eliminate duplicates Z: 12 10.774 1.831 0.241 0.649 0.909 0.545 CB 1.369 12 residues pruned to eliminate duplicates Z: 11 8.331 1.817 0.515 0.473 0.800 0.500 N 1.230 11 residues pruned to eliminate duplicates Z: 16 9.099 1.657 0.428 0.453 0.867 0.533 CB 1.203 16 residues pruned to eliminate duplicates Z: 8 4.641 1.736 0.546 0.467 0.714 0.429 N 0.946 8 residues pruned to eliminate duplicates Z: 15 11.394 1.733 0.463 0.627 0.857 0.500 N 1.243 12 residues pruned to eliminate duplicates Z: 15 9.356 1.793 0.201 0.696 0.714 0.500 O 1.360 15 residues pruned to eliminate duplicates Z: 11 5.056 1.835 0.621 0.500 0.700 0.200 N 0.768 Z: 14 12.109 1.748 0.751 0.774 0.769 0.538 N 1.120 26 residues pruned to eliminate duplicates Z: 6 5.236 1.779 0.177 0.716 1.000 0.600 CB 0.920 4 residues pruned to eliminate duplicates Z: 6 7.289 1.732 0.353 0.835 1.000 0.800 O 1.041 6 residues pruned to eliminate duplicates Z: 6 6.788 1.737 0.256 0.857 1.000 0.800 O 1.025 6 residues pruned to eliminate duplicates 130 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 8 E: 9 F: 8 G: 9 H: 15 I: 10 J: 10 K: 11 L: 12 M: 18 CC for partial structure against native data = 10.07 % ------------------------------------------------------------------------------ Global autotracing cycle 16 = 0.300, Contrast = 0.588, Connect. = 0.574 for dens.mod. cycle 1 = 0.300, Contrast = 0.693, Connect. = 0.611 for dens.mod. cycle 2 = 0.300, Contrast = 0.713, Connect. = 0.647 for dens.mod. cycle 3 = 0.300, Contrast = 0.699, Connect. = 0.658 for dens.mod. cycle 4 = 0.300, Contrast = 0.690, Connect. = 0.664 for dens.mod. cycle 5 = 0.300, Contrast = 0.683, Connect. = 0.670 for dens.mod. cycle 6 = 0.300, Contrast = 0.678, Connect. = 0.674 for dens.mod. cycle 7 = 0.300, Contrast = 0.673, Connect. = 0.678 for dens.mod. cycle 8 = 0.300, Contrast = 0.668, Connect. = 0.681 for dens.mod. cycle 9 = 0.300, Contrast = 0.663, Connect. = 0.683 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1652 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 300 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 15.130 2.104 0.338 0.902 1.000 1.000 N 1.449 B: 8 7.942 2.042 0.373 0.503 0.714 0.429 CB 1.495 C: 7 10.878 1.807 0.522 0.708 1.000 0.667 CB 1.337 D: 10 12.670 2.099 0.356 0.826 0.889 0.889 CB 1.259 E: 6 7.103 1.942 0.284 0.489 0.800 0.400 O 1.610 F: 7 7.661 1.792 0.546 0.471 0.833 0.333 O 1.395 6 residues pruned to eliminate duplicates G: 8 5.378 1.758 0.129 0.705 0.857 0.429 CB 0.992 H: 12 16.042 1.934 0.495 0.877 0.909 0.909 CB 1.337 I: 6 5.883 1.818 0.864 0.297 1.000 0.600 CB 0.974 J: 6 5.164 1.733 0.115 0.460 0.800 0.800 CB 1.556 K: 7 5.180 1.670 0.274 0.497 0.833 0.667 CB 1.196 L: 6 3.637 2.031 -0.195 0.534 0.800 0.600 CB 1.204 M: 9 20.665 2.223 0.691 0.873 1.000 0.875 CB 1.416 N: 7 2.949 1.874 0.555 0.249 0.500 0.333 N 1.103 O: 9 11.104 1.562 0.712 0.823 0.875 0.875 CB 1.268 P: 7 3.765 1.751 0.380 0.275 0.667 0.333 O 1.231 Q: 6 5.059 1.622 0.658 0.273 0.800 0.400 CA 1.360 R: 7 3.273 1.845 0.280 0.475 0.500 0.500 CB 1.161 6 residues pruned to eliminate duplicates S: 10 13.274 2.076 0.245 0.889 0.889 0.889 CB 1.387 10 residues pruned to eliminate duplicates T: 10 17.749 2.112 0.253 0.868 1.000 0.778 CB 1.634 15 residues pruned to eliminate duplicates U: 7 4.662 1.609 0.538 0.368 0.667 0.500 CB 1.329 V: 11 8.844 1.824 0.277 0.538 0.900 0.200 CB 1.286 W: 9 8.026 1.790 0.303 0.484 0.875 0.750 N 1.413 X: 7 2.151 1.431 0.303 0.281 0.667 0.333 CB 0.905 Y: 7 5.268 1.774 0.074 0.872 1.000 0.833 CB 0.823 Z: 6 5.073 1.627 0.544 0.383 0.800 0.800 N 1.279 Z: 6 6.976 2.446 0.185 0.370 0.800 0.200 CB 1.547 6 residues pruned to eliminate duplicates Z: 8 6.121 1.781 0.487 0.483 0.857 0.429 CB 1.036 Z: 6 5.277 1.773 0.115 0.620 1.000 0.400 CB 1.066 Z: 7 2.581 1.712 0.055 0.378 0.833 0.333 CB 0.798 Z: 7 3.137 1.790 0.278 0.248 0.667 0.500 CB 1.122 6 0.210 1.173 0.407 0.411 0.600 0.400 CB 0.104 ? 6 1.840 1.871 -0.331 0.491 0.800 0.600 CB 0.829 ? Z: 11 5.950 1.529 0.454 0.651 0.700 0.600 N 1.051 6 1.965 1.321 0.481 0.288 0.600 0.600 N 0.950 ? Z: 6 2.124 1.868 -0.035 0.312 0.600 0.400 O 1.081 Z: 8 3.610 1.642 0.421 0.391 0.714 0.571 CB 0.919 Z: 6 3.691 1.704 -0.043 0.798 0.800 0.800 CB 0.975 Z: 6 2.637 1.288 1.024 0.559 0.600 0.400 CB 0.712 Z: 8 5.682 1.533 0.797 0.371 0.714 0.571 N 1.252 Z: 7 5.935 1.787 0.088 0.527 0.833 0.667 CB 1.457 Z: 10 6.565 1.498 0.423 0.342 0.889 0.222 N 1.372 Z: 10 5.254 1.706 0.683 0.289 0.667 0.333 N 1.160 Z: 6 4.942 1.809 0.923 0.426 0.800 0.600 N 0.858 Z: 9 17.130 2.152 0.335 0.779 1.000 0.875 CB 1.648 9 residues pruned to eliminate duplicates Z: 7 4.564 1.308 0.316 0.602 1.000 0.333 N 0.982 Z: 7 2.940 1.364 0.213 0.301 0.833 0.500 CB 1.087 Z: 10 5.981 1.741 0.431 0.439 0.556 0.333 N 1.534 8 residues pruned to eliminate duplicates Z: 8 4.393 1.989 0.502 0.202 0.714 0.429 N 1.108 Z: 6 2.069 1.219 0.402 0.391 0.800 0.600 CB 0.760 Z: 6 3.272 1.528 0.406 0.314 0.800 0.600 CB 1.046 Z: 9 4.903 1.705 0.448 0.349 0.750 0.625 CB 1.102 Z: 7 3.495 1.498 0.019 0.320 1.000 0.333 CB 1.140 7 1.777 1.862 0.124 0.151 0.500 0.333 CB 1.065 ? Using tripeptides from previous cycle as seeds Z: 7 2.588 1.186 0.676 0.461 0.833 0.500 N 0.664 Z: 6 4.697 1.631 0.516 0.696 0.800 0.400 CB 0.888 6 residues pruned to eliminate duplicates Z: 9 8.722 1.920 0.379 0.777 0.875 0.750 CB 1.042 9 residues pruned to eliminate duplicates Z: 8 8.223 2.098 0.457 0.568 0.714 0.429 CB 1.334 Z: 7 8.583 1.956 0.460 0.749 0.833 0.833 CB 1.178 7 residues pruned to eliminate duplicates Z: 12 13.016 1.653 0.686 0.805 1.000 0.818 CB 1.079 15 residues pruned to eliminate duplicates Z: 10 11.775 1.733 0.754 0.845 0.889 0.667 CB 1.080 10 residues pruned to eliminate duplicates Z: 6 6.142 1.798 -0.037 0.582 1.000 0.600 CB 1.466 Z: 6 6.602 1.651 0.318 0.451 1.000 0.800 CB 1.426 Z: 6 3.436 1.302 0.469 0.624 1.000 0.600 N 0.715 Z: 8 4.281 1.452 0.170 0.642 0.714 0.571 CB 1.167 Z: 6 4.524 1.560 0.420 0.750 0.800 0.600 O 0.913 9 residues pruned to eliminate duplicates Z: 7 3.578 1.561 0.297 0.755 0.833 0.500 O 0.690 7 residues pruned to eliminate duplicates Z: 9 6.134 1.671 0.583 0.433 0.750 0.000 CB 1.171 9 residues pruned to eliminate duplicates Z: 6 12.050 1.702 0.888 0.682 1.000 0.400 O 1.419 Z: 7 4.094 1.470 0.370 0.456 1.000 0.500 N 0.868 Z: 9 10.040 2.002 0.257 0.659 0.875 0.625 CB 1.391 9 residues pruned to eliminate duplicates Z: 6 7.218 2.065 0.377 0.503 0.800 0.600 CB 1.414 Z: 7 17.794 2.187 0.688 0.803 1.000 0.667 CB 1.511 5 residues pruned to eliminate duplicates Z: 8 15.755 2.102 0.453 0.832 1.000 0.714 CB 1.464 8 residues pruned to eliminate duplicates Z: 6 10.963 2.350 0.447 0.623 1.000 0.800 CB 1.284 6 residues pruned to eliminate duplicates Z: 10 13.549 2.034 0.737 0.649 0.778 0.667 CB 1.430 16 residues pruned to eliminate duplicates Z: 7 16.196 2.056 0.730 0.770 0.833 0.500 CB 1.757 9 residues pruned to eliminate duplicates Z: 8 14.562 2.103 0.678 0.819 1.000 0.857 CB 1.182 8 residues pruned to eliminate duplicates Z: 10 17.285 2.047 0.653 0.771 0.889 0.556 CB 1.507 10 residues pruned to eliminate duplicates Z: 7 28.201 2.581 0.825 0.833 1.000 1.000 CB 1.834 9 residues pruned to eliminate duplicates Z: 10 20.828 2.311 0.635 0.885 0.889 0.889 CB 1.492 7 residues pruned to eliminate duplicates Z: 10 18.610 2.163 0.592 0.848 1.000 0.667 CB 1.336 10 residues pruned to eliminate duplicates Z: 8 21.945 2.530 0.624 0.734 1.000 1.000 CB 1.636 8 residues pruned to eliminate duplicates Z: 8 14.420 2.197 0.778 0.732 0.857 0.429 N 1.322 9 residues pruned to eliminate duplicates Z: 10 20.941 2.274 0.661 0.890 1.000 0.778 CB 1.329 9 residues pruned to eliminate duplicates Z: 10 20.010 2.323 0.616 0.909 0.889 0.778 CB 1.418 10 residues pruned to eliminate duplicates Z: 7 6.875 1.802 0.390 0.766 0.833 0.500 O 1.062 13 residues pruned to eliminate duplicates Z: 10 13.863 1.792 0.709 0.846 0.889 0.667 CB 1.261 10 residues pruned to eliminate duplicates Z: 6 4.029 1.690 0.443 0.624 0.800 0.600 O 0.822 6 residues pruned to eliminate duplicates Z: 7 6.912 1.904 0.526 0.358 0.833 0.167 N 1.358 7 residues pruned to eliminate duplicates Z: 9 8.157 2.034 0.312 0.565 0.750 0.125 CB 1.353 9 residues pruned to eliminate duplicates Z: 7 11.282 1.957 0.791 0.808 0.833 0.667 CB 1.205 7 residues pruned to eliminate duplicates Z: 10 10.294 1.826 0.593 0.837 0.889 0.667 CB 0.993 10 residues pruned to eliminate duplicates Z: 7 9.684 1.967 0.895 0.763 0.667 0.333 CB 1.260 7 residues pruned to eliminate duplicates Z: 9 9.665 1.860 0.585 0.696 0.750 0.500 CB 1.292 9 residues pruned to eliminate duplicates Z: 10 16.816 2.094 0.472 0.766 1.000 0.778 CB 1.437 Z: 7 10.606 2.062 0.097 0.689 1.000 0.667 CA 1.611 7 residues pruned to eliminate duplicates Z: 10 9.897 1.910 0.488 0.590 0.889 0.444 CB 1.198 10 residues pruned to eliminate duplicates Z: 9 14.394 1.924 0.358 0.829 1.000 0.750 N 1.466 9 residues pruned to eliminate duplicates Z: 10 15.470 2.152 0.521 0.731 1.000 0.778 CB 1.280 28 residues pruned to eliminate duplicates Z: 10 21.906 2.175 0.655 0.815 1.000 0.778 CB 1.543 10 residues pruned to eliminate duplicates Z: 11 12.151 1.881 0.448 0.701 0.900 0.600 CB 1.306 11 residues pruned to eliminate duplicates Z: 11 19.893 2.053 0.702 0.718 1.000 0.800 N 1.478 11 residues pruned to eliminate duplicates Z: 6 4.561 1.851 0.889 0.269 0.800 0.400 CB 0.948 Z: 15 4.652 1.636 0.069 0.369 0.643 0.429 N 1.273 Z: 9 5.891 1.745 0.395 0.571 0.625 0.625 O 1.279 19 residues pruned to eliminate duplicates Z: 9 6.458 1.721 0.463 0.533 0.625 0.625 CB 1.405 9 residues pruned to eliminate duplicates Z: 12 6.958 1.778 0.274 0.555 0.909 0.364 N 0.965 12 residues pruned to eliminate duplicates Z: 10 6.330 1.623 0.862 0.665 0.667 0.333 N 0.899 10 residues pruned to eliminate duplicates Z: 9 3.994 1.834 0.768 0.590 0.500 0.125 N 0.799 Z: 8 5.279 1.696 0.685 0.726 0.571 0.571 N 0.997 15 residues pruned to eliminate duplicates Z: 9 6.555 1.533 0.627 0.781 0.750 0.250 N 0.967 10 residues pruned to eliminate duplicates Z: 16 6.629 1.550 0.771 0.640 0.733 0.333 CB 0.746 16 residues pruned to eliminate duplicates Z: 11 8.930 1.807 0.812 0.756 0.600 0.400 N 1.144 12 residues pruned to eliminate duplicates Z: 8 6.813 1.783 0.376 0.755 0.857 0.571 O 0.976 6 residues pruned to eliminate duplicates Z: 8 8.318 1.594 0.274 0.823 1.000 0.714 O 1.170 8 residues pruned to eliminate duplicates Z: 12 10.211 1.892 0.432 0.461 1.000 0.455 CB 1.182 22 residues pruned to eliminate duplicates 112 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 7 D: 7 E: 6 F: 9 G: 10 H: 11 I: 11 J: 18 K: 7 L: 13 CC for partial structure against native data = 10.52 % ------------------------------------------------------------------------------ Global autotracing cycle 17 = 0.300, Contrast = 0.594, Connect. = 0.581 for dens.mod. cycle 1 = 0.300, Contrast = 0.698, Connect. = 0.622 for dens.mod. cycle 2 = 0.300, Contrast = 0.721, Connect. = 0.655 for dens.mod. cycle 3 = 0.300, Contrast = 0.710, Connect. = 0.666 for dens.mod. cycle 4 = 0.300, Contrast = 0.703, Connect. = 0.674 for dens.mod. cycle 5 = 0.300, Contrast = 0.694, Connect. = 0.679 for dens.mod. cycle 6 = 0.300, Contrast = 0.688, Connect. = 0.683 for dens.mod. cycle 7 = 0.300, Contrast = 0.682, Connect. = 0.685 for dens.mod. cycle 8 = 0.300, Contrast = 0.676, Connect. = 0.687 for dens.mod. cycle 9 = 0.300, Contrast = 0.671, Connect. = 0.689 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1596 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 312 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 8 21.164 2.592 0.385 0.907 1.000 1.000 CB 1.583 B: 10 19.360 2.240 0.675 0.811 0.889 0.778 CB 1.476 10 residues pruned to eliminate duplicates C: 9 15.503 2.321 0.623 0.635 0.750 0.625 CB 1.709 8 residues pruned to eliminate duplicates D: 9 8.433 2.151 0.302 0.752 0.875 0.875 CB 0.972 E: 10 22.136 2.430 0.485 0.862 0.889 0.778 CB 1.689 9 residues pruned to eliminate duplicates F: 8 11.448 2.282 0.744 0.821 0.857 0.714 CB 0.960 G: 9 8.912 2.047 1.058 0.590 0.625 0.500 CB 1.099 9 residues pruned to eliminate duplicates H: 10 9.707 1.887 0.106 0.777 1.000 0.556 CB 1.213 I: 7 3.393 2.089 0.597 0.610 0.500 0.500 CB 0.748 7 residues pruned to eliminate duplicates J: 8 9.760 2.231 -0.092 0.727 0.857 0.714 CB 1.731 8 residues pruned to eliminate duplicates K: 7 6.226 2.208 0.493 0.752 0.667 0.667 CB 0.924 L: 6 11.505 2.012 0.803 0.841 1.000 0.800 CB 1.057 M: 7 5.814 1.918 0.273 0.420 0.833 0.667 CB 1.268 N: 6 3.951 1.706 -0.117 0.471 0.800 0.600 CB 1.509 O: 16 13.249 1.797 0.321 0.757 0.800 0.533 CB 1.433 P: 8 3.297 1.546 0.683 0.278 0.714 0.286 N 0.863 Q: 6 4.723 1.688 0.458 0.540 0.800 0.400 CB 1.032 R: 7 7.367 1.863 0.624 0.413 0.833 0.500 CB 1.307 S: 8 4.575 1.825 0.352 0.272 0.714 0.286 CB 1.271 T: 6 4.988 1.842 0.433 0.348 0.800 0.600 N 1.246 U: 8 7.022 1.922 0.941 0.412 0.571 0.429 CB 1.365 V: 7 6.226 2.205 0.356 0.681 0.667 0.667 CB 1.080 W: 13 10.254 1.875 0.196 0.572 0.833 0.583 N 1.478 19 residues pruned to eliminate duplicates 7 1.753 1.651 0.067 0.250 0.667 0.333 CB 0.813 ? X: 10 4.524 1.970 0.290 0.322 0.778 0.667 CB 0.928 6 residues pruned to eliminate duplicates Y: 6 3.741 1.843 0.296 0.802 0.800 0.200 CB 0.672 Z: 6 5.643 1.759 0.211 0.716 0.800 0.800 CB 1.218 6 residues pruned to eliminate duplicates Z: 11 6.054 1.982 0.062 0.546 0.900 0.200 CB 0.966 Z: 8 5.348 1.648 0.682 0.569 0.714 0.571 N 0.955 Z: 6 7.706 1.804 0.804 0.378 0.800 0.600 CB 1.508 Z: 11 4.432 1.549 -0.058 0.511 0.800 0.300 O 1.188 Z: 9 5.196 1.833 0.086 0.344 0.875 0.250 N 1.250 Z: 7 4.248 1.649 0.521 0.333 0.667 0.333 CB 1.245 Z: 9 3.756 1.708 -0.068 0.385 0.750 0.500 CB 1.257 Z: 10 14.772 2.061 0.403 0.850 1.000 0.778 CB 1.261 10 residues pruned to eliminate duplicates Z: 7 3.055 1.681 0.575 0.226 0.500 0.333 N 1.299 Z: 6 3.488 1.690 -0.183 0.544 0.800 0.600 CB 1.353 Z: 11 14.991 1.921 0.300 0.852 1.000 0.800 N 1.404 10 residues pruned to eliminate duplicates Z: 7 10.337 1.927 0.563 0.637 1.000 0.667 CB 1.232 7 residues pruned to eliminate duplicates Z: 10 5.809 1.466 0.458 0.388 0.889 0.444 N 1.147 Z: 9 6.305 1.653 0.309 0.626 0.750 0.500 O 1.220 9 residues pruned to eliminate duplicates Z: 6 3.986 1.583 0.938 0.768 0.800 0.200 CB 0.573 Z: 10 24.607 2.209 1.383 0.783 0.889 0.556 N 1.366 9 residues pruned to eliminate duplicates Z: 6 7.694 1.800 0.566 0.523 1.000 0.800 CB 1.192 8 1.677 1.334 0.831 0.258 0.571 0.286 N 0.599 ? Z: 7 3.461 1.898 0.258 0.486 0.667 0.333 CB 0.901 Z: 9 10.719 2.012 0.284 0.694 0.875 0.625 CB 1.405 7 residues pruned to eliminate duplicates Z: 10 12.039 2.171 1.302 0.881 0.889 0.667 CB 0.654 10 residues pruned to eliminate duplicates Z: 7 3.414 1.537 0.307 0.271 0.833 0.500 CB 1.080 Z: 7 2.373 1.253 0.364 0.357 0.667 0.500 CB 0.993 Z: 11 17.723 2.153 0.582 0.746 1.000 0.700 CB 1.321 19 residues pruned to eliminate duplicates Z: 6 3.751 1.299 0.097 0.746 1.000 0.600 N 0.945 Z: 8 3.987 1.462 0.145 0.401 0.857 0.286 CB 1.165 Z: 8 8.893 1.510 0.976 0.677 1.000 0.286 CB 0.957 Z: 7 7.078 1.857 0.631 0.705 0.833 0.667 CB 0.950 6 1.219 1.666 0.339 0.148 0.400 0.400 CB 0.943 ? Z: 6 4.932 1.511 0.318 0.381 1.000 0.600 CB 1.258 Z: 8 7.351 1.498 0.455 0.683 1.000 0.857 N 1.078 6 1.560 1.331 0.794 0.100 0.800 0.800 N 0.608 ? Z: 7 2.906 1.613 0.607 0.292 0.500 0.333 CB 1.156 6 residues pruned to eliminate duplicates Z: 6 2.207 2.063 -0.085 0.497 0.400 0.200 N 1.311 Z: 8 8.713 1.683 1.181 0.601 0.857 0.429 N 0.951 Z: 6 2.214 1.373 -0.006 0.297 1.000 0.600 N 0.910 Using tripeptides from previous cycle as seeds Z: 23 8.731 2.065 0.040 0.498 0.773 0.409 CB 1.124 17 residues pruned to eliminate duplicates Z: 6 5.757 1.715 0.226 0.454 1.000 0.800 CB 1.282 5 residues pruned to eliminate duplicates Z: 6 4.549 1.686 0.120 0.674 0.800 0.200 O 1.147 6 residues pruned to eliminate duplicates Z: 7 7.932 1.795 0.310 0.499 1.000 0.167 CB 1.378 9 residues pruned to eliminate duplicates Z: 6 2.377 1.475 0.451 0.489 1.000 0.800 CB 0.503 Z: 8 3.316 1.301 0.515 0.756 0.571 0.571 O 0.886 Z: 8 4.500 1.846 0.278 0.588 0.857 0.429 CB 0.773 8 residues pruned to eliminate duplicates Z: 9 14.198 2.211 0.401 0.772 1.000 0.625 CB 1.274 9 residues pruned to eliminate duplicates Z: 7 14.858 2.337 0.514 0.652 1.000 0.500 CB 1.489 7 residues pruned to eliminate duplicates Z: 13 9.211 1.823 0.422 0.539 0.833 0.583 CB 1.185 13 residues pruned to eliminate duplicates Z: 9 15.259 2.191 0.512 0.733 1.000 0.625 CB 1.320 8 residues pruned to eliminate duplicates Z: 8 15.200 2.159 0.636 0.856 1.000 0.714 CB 1.200 8 residues pruned to eliminate duplicates Z: 8 15.315 2.123 0.847 0.859 1.000 0.857 CB 1.086 8 residues pruned to eliminate duplicates Z: 11 22.849 2.348 0.786 0.872 1.000 0.700 CB 1.256 33 residues pruned to eliminate duplicates Z: 8 36.422 2.718 0.957 0.877 1.000 0.857 CB 1.880 9 residues pruned to eliminate duplicates Z: 10 20.078 2.346 0.511 0.865 1.000 1.000 CB 1.382 10 residues pruned to eliminate duplicates Z: 10 20.652 2.221 0.589 0.720 0.889 0.667 CB 1.799 10 residues pruned to eliminate duplicates Z: 9 14.039 2.378 0.675 0.632 0.750 0.625 CB 1.467 9 residues pruned to eliminate duplicates Z: 11 20.648 2.283 0.551 0.683 0.900 0.600 CB 1.733 11 residues pruned to eliminate duplicates Z: 9 31.419 2.493 1.020 0.845 1.000 0.625 CB 1.640 9 residues pruned to eliminate duplicates Z: 8 5.567 2.040 1.075 0.202 0.571 0.143 CB 1.238 Z: 7 8.379 1.648 0.551 0.795 1.000 0.667 N 1.033 Z: 10 12.853 1.703 1.005 0.897 0.778 0.667 N 1.155 7 residues pruned to eliminate duplicates Z: 12 13.384 1.699 0.821 0.865 0.818 0.727 O 1.168 10 residues pruned to eliminate duplicates Z: 9 10.636 1.791 0.764 0.810 0.750 0.500 N 1.211 9 residues pruned to eliminate duplicates Z: 9 5.866 1.886 0.567 0.465 0.625 0.500 CB 1.164 9 residues pruned to eliminate duplicates Z: 7 5.664 1.862 0.277 0.667 0.667 0.500 CB 1.251 7 residues pruned to eliminate duplicates Z: 12 5.765 1.748 0.039 0.296 0.909 0.455 N 1.322 12 residues pruned to eliminate duplicates Z: 7 7.826 2.092 0.174 0.659 0.833 0.667 CB 1.347 7 residues pruned to eliminate duplicates Z: 10 16.749 2.108 0.387 0.811 1.000 0.667 CB 1.457 9 residues pruned to eliminate duplicates Z: 11 20.922 2.036 0.492 0.910 1.000 1.000 CB 1.545 12 residues pruned to eliminate duplicates Z: 10 14.513 1.879 0.687 0.864 1.000 0.667 CB 1.118 10 residues pruned to eliminate duplicates Z: 13 11.849 1.911 0.342 0.653 1.000 0.667 CB 1.157 13 residues pruned to eliminate duplicates Z: 8 12.242 2.084 0.321 0.820 0.857 0.857 CB 1.486 8 residues pruned to eliminate duplicates Z: 12 12.083 1.901 0.174 0.633 1.000 0.545 CB 1.441 10 residues pruned to eliminate duplicates Z: 10 18.485 2.092 0.390 0.799 1.000 0.667 CB 1.631 13 residues pruned to eliminate duplicates Z: 10 11.564 1.999 0.366 0.831 1.000 0.556 CB 1.061 9 residues pruned to eliminate duplicates Z: 12 6.770 1.545 0.507 0.578 0.727 0.364 O 1.118 10 residues pruned to eliminate duplicates Z: 6 4.181 1.485 0.233 0.693 0.800 0.600 O 1.069 7 residues pruned to eliminate duplicates Z: 10 8.938 1.572 0.539 0.710 0.889 0.667 O 1.145 10 residues pruned to eliminate duplicates Z: 16 10.869 1.756 0.370 0.535 0.800 0.467 N 1.409 16 residues pruned to eliminate duplicates Z: 11 8.582 1.812 0.453 0.488 0.800 0.400 N 1.303 11 residues pruned to eliminate duplicates Z: 12 7.023 1.964 0.182 0.461 0.727 0.364 N 1.305 12 residues pruned to eliminate duplicates Z: 10 6.171 2.090 0.289 0.468 0.556 0.222 N 1.420 10 residues pruned to eliminate duplicates Z: 11 6.086 1.892 0.087 0.533 0.800 0.200 N 1.133 11 residues pruned to eliminate duplicates Z: 9 4.463 1.771 0.540 0.513 0.625 0.500 N 0.914 9 residues pruned to eliminate duplicates Z: 13 10.280 1.797 0.404 0.547 0.833 0.333 CB 1.348 13 residues pruned to eliminate duplicates Z: 13 9.727 1.917 0.386 0.489 0.833 0.333 CB 1.282 13 residues pruned to eliminate duplicates Z: 13 11.810 1.843 0.566 0.694 0.833 0.250 CB 1.187 13 residues pruned to eliminate duplicates Z: 10 6.520 1.907 0.395 0.523 0.778 0.556 CB 1.026 10 residues pruned to eliminate duplicates Z: 11 7.163 1.964 0.180 0.443 0.800 0.100 N 1.296 11 residues pruned to eliminate duplicates 6 1.940 1.717 -0.388 0.368 1.000 0.800 CB 0.951 ? Z: 10 5.491 1.886 -0.063 0.488 0.778 0.444 CB 1.348 Z: 8 8.795 2.011 0.268 0.917 1.000 1.000 CB 0.920 7 residues pruned to eliminate duplicates Z: 8 14.544 2.176 0.044 0.864 1.000 0.857 O 1.774 7 residues pruned to eliminate duplicates Z: 10 10.381 2.044 0.118 0.567 1.000 0.556 CB 1.418 10 residues pruned to eliminate duplicates Z: 8 7.740 2.053 0.178 0.550 0.857 0.714 CB 1.344 8 residues pruned to eliminate duplicates Z: 11 10.266 1.925 0.511 0.672 0.800 0.700 CB 1.190 11 residues pruned to eliminate duplicates Z: 8 8.471 2.303 0.067 0.721 0.714 0.571 CB 1.494 8 residues pruned to eliminate duplicates Z: 9 7.275 2.072 0.254 0.577 0.625 0.500 CB 1.470 9 residues pruned to eliminate duplicates Z: 10 12.878 1.938 0.535 0.778 0.778 0.556 CB 1.451 10 residues pruned to eliminate duplicates Z: 6 2.277 1.442 0.487 0.316 0.600 0.200 CB 0.971 Z: 10 13.011 1.660 0.756 0.845 1.000 0.667 CB 1.106 16 residues pruned to eliminate duplicates 120 residues left after pruning, divided into chains as follows: A: 6 B: 6 C: 8 D: 8 E: 7 F: 9 G: 10 H: 10 I: 12 J: 11 K: 17 L: 7 M: 9 CC for partial structure against native data = 13.13 % ------------------------------------------------------------------------------ Global autotracing cycle 18 = 0.300, Contrast = 0.555, Connect. = 0.582 for dens.mod. cycle 1 = 0.300, Contrast = 0.656, Connect. = 0.624 for dens.mod. cycle 2 = 0.300, Contrast = 0.695, Connect. = 0.659 for dens.mod. cycle 3 = 0.300, Contrast = 0.691, Connect. = 0.669 for dens.mod. cycle 4 = 0.300, Contrast = 0.688, Connect. = 0.675 for dens.mod. cycle 5 = 0.300, Contrast = 0.685, Connect. = 0.682 for dens.mod. cycle 6 = 0.300, Contrast = 0.681, Connect. = 0.685 for dens.mod. cycle 7 = 0.300, Contrast = 0.676, Connect. = 0.687 for dens.mod. cycle 8 = 0.300, Contrast = 0.673, Connect. = 0.688 for dens.mod. cycle 9 = 0.300, Contrast = 0.670, Connect. = 0.691 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1644 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 310 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 10.581 2.170 0.549 0.837 0.875 0.625 CB 0.951 B: 10 10.492 2.032 1.360 0.622 0.778 0.667 CB 0.836 10 residues pruned to eliminate duplicates C: 8 12.012 2.563 0.152 0.732 0.857 0.571 CB 1.456 D: 10 21.582 2.403 0.872 0.856 1.000 0.778 CB 1.179 8 residues pruned to eliminate duplicates 6 1.712 2.051 -0.204 0.627 0.800 0.800 CB 0.521 ? E: 6 5.364 1.985 1.578 0.612 0.600 0.600 CB 0.702 6 residues pruned to eliminate duplicates F: 7 10.008 1.831 0.612 0.453 1.000 0.500 CB 1.453 G: 7 5.542 1.570 0.421 0.407 1.000 0.667 O 1.119 H: 6 2.293 2.133 -0.151 0.661 0.600 0.400 CB 0.813 I: 11 6.558 1.812 0.325 0.616 0.900 0.600 CB 0.860 J: 9 15.520 2.033 0.580 0.870 1.000 0.750 CB 1.247 K: 8 6.027 1.915 -0.153 0.632 1.000 0.714 CB 1.240 L: 6 3.774 1.863 0.071 0.517 0.800 0.400 CB 1.040 6 residues pruned to eliminate duplicates M: 10 8.041 1.705 0.434 0.648 0.889 0.222 CB 1.074 N: 7 10.262 1.784 0.412 0.489 1.000 0.333 CB 1.681 O: 8 13.667 2.155 0.784 0.779 0.857 0.286 CB 1.225 P: 9 4.976 1.744 0.522 0.110 0.750 0.250 CB 1.448 Q: 9 11.922 1.897 0.577 0.857 1.000 0.875 CB 1.038 9 residues pruned to eliminate duplicates R: 12 9.723 1.748 0.689 0.631 0.818 0.636 CB 1.073 S: 9 10.099 2.214 0.067 0.800 1.000 0.750 CB 1.162 8 residues pruned to eliminate duplicates T: 8 6.225 1.883 0.137 0.563 0.857 0.429 CB 1.206 8 residues pruned to eliminate duplicates 6 1.286 1.618 -0.225 0.297 0.600 0.400 CB 0.958 ? U: 8 6.329 1.811 0.621 0.248 0.714 0.429 O 1.525 V: 9 11.733 1.897 0.757 0.836 1.000 0.875 CB 0.931 W: 7 3.903 1.797 -0.093 0.454 0.833 0.333 O 1.231 X: 6 7.038 2.003 0.589 0.547 1.000 0.600 CB 0.945 Y: 12 18.251 1.898 0.654 0.882 1.000 0.909 CB 1.268 9 residues pruned to eliminate duplicates Z: 9 7.051 1.933 0.369 0.449 0.750 0.500 O 1.322 Z: 6 3.327 1.736 -0.069 0.546 0.800 0.400 O 1.101 3 residues pruned to eliminate duplicates Z: 6 4.730 1.920 -0.089 0.493 1.000 0.600 CB 1.219 Z: 9 13.772 2.295 0.300 0.750 1.000 0.625 CB 1.306 9 residues pruned to eliminate duplicates Z: 7 4.757 1.607 0.211 0.577 0.833 0.500 N 1.111 Z: 9 8.674 1.842 0.343 0.865 1.000 1.000 CB 0.909 9 residues pruned to eliminate duplicates Z: 15 8.052 1.797 0.235 0.731 0.643 0.500 CB 1.225 8 residues pruned to eliminate duplicates Z: 8 17.032 2.212 0.707 0.879 1.000 0.714 CB 1.237 8 residues pruned to eliminate duplicates Z: 12 13.496 2.086 0.696 0.771 0.727 0.455 CB 1.245 12 residues pruned to eliminate duplicates Z: 11 19.619 2.154 0.809 0.880 1.000 0.800 CB 1.154 21 residues pruned to eliminate duplicates Z: 7 5.444 1.863 0.401 0.248 0.667 0.500 O 1.707 Z: 8 9.375 2.196 0.550 0.675 0.714 0.571 CB 1.240 Z: 7 8.294 2.151 0.709 0.783 0.833 0.667 CB 0.862 6 0.549 1.151 0.187 0.366 0.800 0.400 O 0.259 ? Z: 8 3.275 1.385 0.187 0.426 0.714 0.571 O 1.138 4 residues pruned to eliminate duplicates Z: 7 2.175 1.512 0.331 0.229 0.667 0.333 CB 0.908 Z: 8 6.456 1.827 0.548 0.403 0.714 0.429 N 1.337 8 residues pruned to eliminate duplicates Z: 6 4.191 1.809 0.286 0.512 0.800 0.600 N 0.995 9 residues pruned to eliminate duplicates Z: 7 4.576 1.874 0.089 0.438 1.000 0.667 CB 0.977 13 residues pruned to eliminate duplicates Z: 6 2.486 1.551 1.381 0.319 0.400 0.400 N 0.920 7 1.888 1.254 0.124 0.323 0.833 0.500 CB 0.798 ? Z: 6 2.034 1.379 0.214 0.474 0.600 0.600 CB 0.930 Z: 6 5.295 1.728 0.490 0.213 1.000 0.200 CB 1.291 Z: 11 3.382 1.537 0.843 0.248 0.700 0.300 N 0.721 Z: 10 11.173 2.192 0.327 0.748 1.000 0.778 CB 1.026 9 residues pruned to eliminate duplicates Z: 10 7.927 1.704 0.673 0.497 0.778 0.444 N 1.195 10 residues pruned to eliminate duplicates Z: 7 2.742 1.522 -0.048 0.457 0.833 0.667 CB 0.969 Z: 6 3.135 1.600 0.437 0.449 0.600 0.400 O 1.071 Z: 6 3.551 1.766 0.349 0.268 0.600 0.600 N 1.447 6 residues pruned to eliminate duplicates Z: 8 9.960 1.797 0.501 0.640 1.000 0.714 N 1.225 Z: 8 4.426 1.621 0.278 0.486 0.857 0.571 CB 0.955 Z: 7 4.028 1.659 -0.134 0.454 1.000 0.833 O 1.199 Z: 9 2.355 1.468 0.059 0.293 0.875 0.500 CB 0.772 Z: 8 4.335 1.729 0.243 0.324 0.857 0.571 N 1.080 Z: 6 2.469 1.329 0.130 0.341 0.800 0.600 O 1.093 Z: 12 6.592 1.640 0.514 0.219 0.818 0.455 C 1.361 Z: 24 12.657 2.039 0.393 0.418 0.696 0.478 CB 1.455 32 residues pruned to eliminate duplicates Z: 6 6.126 1.213 0.659 0.860 1.000 1.000 CB 1.001 Z: 6 4.659 1.760 0.243 0.434 0.800 0.800 CB 1.275 Z: 10 3.059 1.670 0.632 0.156 0.667 0.444 CB 0.855 Z: 7 3.069 1.423 0.367 0.363 0.833 0.500 O 0.896 Z: 12 12.244 2.100 0.532 0.478 0.818 0.545 CB 1.434 12 residues pruned to eliminate duplicates Z: 6 5.653 1.724 0.579 0.404 0.800 0.400 CB 1.285 Z: 13 5.024 1.717 0.563 0.424 0.583 0.250 N 1.003 12 residues pruned to eliminate duplicates Z: 9 7.623 1.807 0.530 0.492 0.875 0.625 N 1.122 9 residues pruned to eliminate duplicates Z: 10 7.307 1.677 0.391 0.779 0.778 0.556 O 1.050 Z: 6 2.215 1.244 0.517 0.424 0.600 0.400 CB 0.946 Z: 7 2.094 1.174 0.352 0.312 0.833 0.167 N 0.796 Z: 6 8.225 2.127 0.387 0.572 1.000 0.800 CB 1.163 Using tripeptides from previous cycle as seeds Z: 7 3.450 1.620 0.045 0.339 0.833 0.500 CB 1.189 Z: 6 2.346 1.461 0.527 0.231 0.600 0.400 O 1.073 6 residues pruned to eliminate duplicates Z: 7 5.446 1.704 0.183 0.388 1.000 0.500 CB 1.243 8 residues pruned to eliminate duplicates Z: 6 5.686 1.826 -0.026 0.653 1.000 0.600 CB 1.240 Z: 6 5.614 1.817 0.112 0.703 0.800 0.200 CB 1.291 6 residues pruned to eliminate duplicates Z: 12 4.965 1.751 0.113 0.259 0.727 0.455 CB 1.391 Z: 6 2.362 1.831 -0.029 0.186 0.600 0.400 CB 1.443 6 residues pruned to eliminate duplicates Z: 8 4.044 1.842 0.418 0.268 0.571 0.000 N 1.334 9 residues pruned to eliminate duplicates Z: 6 6.890 1.946 0.377 0.761 0.800 0.600 CB 1.139 Z: 6 7.879 1.740 0.618 0.428 1.000 0.400 O 1.348 Z: 6 6.947 1.930 0.522 0.314 0.800 0.200 CA 1.624 6 residues pruned to eliminate duplicates Z: 7 11.199 2.051 0.847 0.296 0.833 0.333 CB 1.819 13 residues pruned to eliminate duplicates Z: 10 23.051 2.267 0.785 0.822 1.000 0.556 CB 1.437 Z: 9 22.609 2.341 0.487 0.828 1.000 0.750 CB 1.729 9 residues pruned to eliminate duplicates Z: 9 18.165 2.381 0.386 0.831 0.875 0.625 CB 1.671 9 residues pruned to eliminate duplicates Z: 7 15.078 2.372 0.429 0.634 1.000 0.500 N 1.601 7 residues pruned to eliminate duplicates Z: 8 12.713 2.381 0.316 0.721 0.857 0.714 CB 1.465 8 residues pruned to eliminate duplicates Z: 12 15.455 2.142 0.496 0.675 0.909 0.545 CB 1.362 12 residues pruned to eliminate duplicates Z: 10 19.484 2.342 0.515 0.861 1.000 0.889 CB 1.344 10 residues pruned to eliminate duplicates Z: 11 14.485 2.231 0.398 0.746 1.000 0.800 CB 1.179 11 residues pruned to eliminate duplicates Z: 8 19.932 2.654 0.495 0.761 0.857 0.857 CB 1.757 8 residues pruned to eliminate duplicates Z: 10 23.139 2.494 0.767 0.882 0.889 0.778 CB 1.425 10 residues pruned to eliminate duplicates Z: 11 25.355 2.388 0.730 0.898 1.000 0.800 CB 1.389 24 residues pruned to eliminate duplicates Z: 11 20.884 2.348 0.883 0.882 0.800 0.700 CB 1.351 11 residues pruned to eliminate duplicates Z: 10 22.434 2.315 0.644 0.798 1.000 0.778 CB 1.513 11 residues pruned to eliminate duplicates Z: 12 22.188 2.081 0.897 0.829 0.818 0.636 CB 1.558 9 residues pruned to eliminate duplicates Z: 13 23.127 2.002 0.785 0.803 1.000 0.500 CB 1.434 13 residues pruned to eliminate duplicates Z: 13 16.725 2.049 0.795 0.667 0.833 0.583 CB 1.349 13 residues pruned to eliminate duplicates Z: 10 11.325 1.739 0.773 0.530 0.889 0.444 O 1.337 Z: 12 14.807 1.736 0.912 0.844 0.909 0.727 CB 1.101 20 residues pruned to eliminate duplicates Z: 11 12.222 1.947 0.789 0.753 0.700 0.500 CB 1.265 11 residues pruned to eliminate duplicates Z: 13 6.089 1.910 0.344 0.509 0.583 0.417 CB 1.163 13 residues pruned to eliminate duplicates Z: 13 7.436 1.804 0.363 0.389 0.750 0.250 CB 1.309 11 residues pruned to eliminate duplicates Z: 13 16.567 1.909 0.571 0.848 1.000 0.583 CB 1.183 13 residues pruned to eliminate duplicates Z: 10 7.597 1.776 0.484 0.736 0.667 0.444 O 1.166 10 residues pruned to eliminate duplicates Z: 18 9.647 1.703 0.350 0.566 0.824 0.294 CB 1.160 18 residues pruned to eliminate duplicates Z: 10 14.095 2.016 0.415 0.740 1.000 0.889 CB 1.329 10 residues pruned to eliminate duplicates Z: 14 9.370 1.744 0.200 0.565 0.923 0.538 CB 1.262 14 residues pruned to eliminate duplicates Z: 16 12.154 1.798 0.079 0.758 0.933 0.600 CB 1.378 12 residues pruned to eliminate duplicates Z: 10 12.247 1.960 0.446 0.787 0.889 0.778 CB 1.259 10 residues pruned to eliminate duplicates Z: 12 17.671 1.980 0.518 0.734 1.000 0.636 CB 1.436 12 residues pruned to eliminate duplicates Z: 12 13.052 1.999 0.384 0.828 0.909 0.636 CB 1.179 12 residues pruned to eliminate duplicates Z: 21 11.439 1.802 0.159 0.563 0.900 0.600 CB 1.280 17 residues pruned to eliminate duplicates Z: 12 17.825 2.034 0.401 0.847 1.000 0.818 CB 1.401 20 residues pruned to eliminate duplicates Z: 11 17.015 2.103 0.390 0.849 1.000 0.700 CB 1.365 11 residues pruned to eliminate duplicates Z: 7 3.136 1.522 0.152 0.245 0.833 0.333 N 1.176 Z: 10 7.129 1.810 -0.024 0.738 0.889 0.556 O 1.222 14 residues pruned to eliminate duplicates Z: 7 4.889 1.790 0.083 0.522 0.833 0.500 O 1.208 7 residues pruned to eliminate duplicates Z: 11 7.247 1.750 0.365 0.490 0.700 0.300 O 1.384 11 residues pruned to eliminate duplicates Z: 9 5.508 1.777 0.306 0.539 0.750 0.375 O 1.077 9 residues pruned to eliminate duplicates Z: 8 12.596 2.033 0.301 0.809 0.857 0.286 CB 1.603 12 residues pruned to eliminate duplicates Z: 8 8.900 1.947 0.300 0.656 0.857 0.571 N 1.342 8 residues pruned to eliminate duplicates Z: 14 10.577 1.922 0.322 0.613 0.769 0.462 N 1.348 14 residues pruned to eliminate duplicates Z: 9 10.502 1.917 0.465 0.682 0.750 0.250 CB 1.491 9 residues pruned to eliminate duplicates Z: 16 12.053 1.936 0.288 0.593 0.800 0.333 N 1.427 16 residues pruned to eliminate duplicates Z: 10 5.884 1.823 0.274 0.523 0.667 0.556 CB 1.239 10 residues pruned to eliminate duplicates Z: 16 6.151 1.830 0.108 0.534 0.667 0.467 CB 1.137 Z: 11 10.262 1.847 0.204 0.802 1.000 0.600 CB 1.121 26 residues pruned to eliminate duplicates Z: 7 16.269 2.356 0.364 0.821 1.000 0.833 CB 1.564 7 residues pruned to eliminate duplicates Z: 8 18.687 2.358 0.391 0.833 1.000 1.000 CB 1.616 8 residues pruned to eliminate duplicates Z: 11 11.401 2.084 0.172 0.702 0.900 0.700 CB 1.364 11 residues pruned to eliminate duplicates Z: 10 8.910 2.221 0.225 0.611 0.778 0.778 CB 1.263 10 residues pruned to eliminate duplicates Z: 10 12.656 2.157 0.408 0.631 0.889 0.667 CB 1.382 9 residues pruned to eliminate duplicates Z: 7 15.346 2.464 0.067 0.835 1.000 0.833 CB 1.785 7 residues pruned to eliminate duplicates Z: 9 9.465 2.137 0.158 0.743 0.750 0.500 CB 1.451 9 residues pruned to eliminate duplicates 142 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 11 D: 10 E: 6 F: 6 G: 7 H: 6 I: 6 J: 6 K: 7 L: 12 M: 14 N: 12 O: 16 P: 10 CC for partial structure against native data = 13.08 % ------------------------------------------------------------------------------ Global autotracing cycle 19 = 0.300, Contrast = 0.560, Connect. = 0.585 for dens.mod. cycle 1 = 0.300, Contrast = 0.654, Connect. = 0.624 for dens.mod. cycle 2 = 0.300, Contrast = 0.689, Connect. = 0.661 for dens.mod. cycle 3 = 0.300, Contrast = 0.685, Connect. = 0.668 for dens.mod. cycle 4 = 0.300, Contrast = 0.681, Connect. = 0.674 for dens.mod. cycle 5 = 0.300, Contrast = 0.677, Connect. = 0.677 for dens.mod. cycle 6 = 0.300, Contrast = 0.674, Connect. = 0.681 for dens.mod. cycle 7 = 0.300, Contrast = 0.670, Connect. = 0.683 for dens.mod. cycle 8 = 0.300, Contrast = 0.666, Connect. = 0.685 for dens.mod. cycle 9 = 0.300, Contrast = 0.664, Connect. = 0.687 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1636 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 308 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 11 10.350 1.974 0.721 0.639 0.700 0.400 CB 1.208 B: 12 22.012 2.233 0.522 0.863 0.818 0.818 CB 1.750 10 residues pruned to eliminate duplicates C: 12 24.511 2.176 0.661 0.886 0.909 0.818 CB 1.623 13 residues pruned to eliminate duplicates D: 7 5.052 1.832 0.726 0.377 0.833 0.833 CB 0.892 E: 12 12.650 1.937 0.951 0.739 0.818 0.636 CB 0.996 12 residues pruned to eliminate duplicates F: 10 27.122 2.500 0.776 0.907 0.889 0.667 CB 1.629 11 residues pruned to eliminate duplicates G: 6 5.828 1.905 0.257 0.599 0.800 0.400 N 1.238 H: 9 8.897 1.713 0.238 0.851 0.875 0.875 CB 1.255 I: 6 4.283 1.649 1.355 0.343 0.600 0.600 CB 0.975 J: 8 3.457 1.788 0.118 0.307 0.857 0.714 CB 0.945 K: 9 6.971 1.768 0.541 0.436 0.750 0.500 CB 1.288 L: 6 3.928 1.920 0.352 0.410 0.600 0.400 CB 1.240 M: 7 2.411 1.561 0.298 0.709 1.000 0.500 CB 0.402 N: 7 4.386 1.468 0.112 0.510 1.000 0.500 N 1.086 O: 6 2.038 1.593 0.524 0.283 0.600 0.400 N 0.799 P: 8 9.851 2.166 1.150 0.782 0.714 0.571 CB 0.873 Q: 7 3.277 1.906 -0.209 0.598 0.667 0.500 CB 1.212 R: 9 8.498 1.792 0.608 0.858 0.875 0.750 CB 0.877 8 residues pruned to eliminate duplicates S: 8 5.934 2.018 -0.122 0.511 0.857 0.571 CB 1.461 T: 10 10.355 2.335 0.418 0.708 0.778 0.556 CB 1.110 U: 6 2.489 1.988 0.054 0.314 0.800 0.400 CB 0.816 V: 6 2.511 1.698 0.356 0.225 0.600 0.400 CB 1.122 W: 8 4.795 1.856 0.047 0.431 0.857 0.429 CB 1.169 X: 10 10.477 1.792 0.328 0.831 0.889 0.778 CB 1.241 Y: 9 3.541 1.728 -0.039 0.408 0.625 0.500 CB 1.329 Z: 6 3.640 1.894 0.528 0.829 0.800 0.800 CB 0.529 Z: 6 4.784 1.946 0.089 0.477 1.000 0.400 CB 1.033 3 residues pruned to eliminate duplicates Z: 9 12.199 2.024 0.491 0.706 0.875 0.875 CB 1.355 9 residues pruned to eliminate duplicates Z: 7 7.313 1.747 0.089 0.632 1.000 0.500 N 1.387 Z: 6 6.463 2.006 0.565 0.275 0.800 0.400 N 1.486 Z: 7 4.084 1.575 0.421 0.457 0.667 0.500 O 1.168 Z: 7 7.472 1.827 0.365 0.596 0.833 0.667 CB 1.339 Z: 8 4.990 1.891 0.425 0.599 0.714 0.571 CB 0.891 8 residues pruned to eliminate duplicates Z: 8 7.205 1.908 0.346 0.874 1.000 0.857 CB 0.772 8 residues pruned to eliminate duplicates Z: 6 2.417 1.634 0.346 0.576 0.600 0.400 CB 0.762 Z: 14 9.228 1.720 0.396 0.768 0.769 0.538 CB 1.093 Z: 7 5.257 1.838 0.059 0.528 0.833 0.500 CB 1.287 Z: 8 2.645 1.622 0.419 0.209 0.571 0.429 CB 1.072 Z: 10 7.243 1.818 0.235 0.638 0.889 0.667 CB 1.063 Z: 9 8.802 1.858 0.336 0.816 0.875 0.875 CB 1.089 9 residues pruned to eliminate duplicates Z: 14 5.701 1.728 0.295 0.367 0.692 0.231 N 1.177 6 residues pruned to eliminate duplicates Z: 6 6.656 1.852 0.109 0.556 1.000 0.800 CB 1.372 6 residues pruned to eliminate duplicates Z: 6 4.777 1.377 0.835 0.628 0.800 0.600 CB 0.937 Z: 11 4.460 1.568 0.321 0.438 0.900 0.400 N 0.806 Z: 7 2.719 1.674 0.510 0.239 0.667 0.333 N 0.891 Z: 10 10.366 1.677 0.737 0.835 1.000 0.778 CB 0.889 9 residues pruned to eliminate duplicates Z: 9 9.294 1.759 0.442 0.729 1.000 0.625 CB 1.054 9 residues pruned to eliminate duplicates Z: 6 2.302 1.574 -0.431 0.551 1.000 0.600 CB 1.095 6 residues pruned to eliminate duplicates Z: 7 10.867 2.236 0.096 0.855 1.000 1.000 CB 1.336 8 residues pruned to eliminate duplicates Z: 7 3.990 1.545 0.705 0.379 0.833 0.500 CB 0.844 7 residues pruned to eliminate duplicates Z: 9 19.497 2.338 0.369 0.823 1.000 0.750 CB 1.627 8 residues pruned to eliminate duplicates Z: 6 4.250 1.621 0.675 0.815 0.600 0.600 CB 0.887 Z: 6 4.184 1.608 0.587 0.582 0.800 0.600 N 0.846 Z: 9 20.379 2.234 0.873 0.872 1.000 0.875 CB 1.255 8 residues pruned to eliminate duplicates 7 1.253 1.477 0.133 0.083 0.833 0.667 O 0.629 ? Z: 10 7.018 1.691 0.255 0.647 0.778 0.556 CB 1.235 Z: 6 5.307 1.746 0.340 0.794 1.000 0.800 CB 0.784 Z: 8 19.145 2.251 0.818 0.712 1.000 0.857 CB 1.459 8 residues pruned to eliminate duplicates Z: 6 2.676 1.976 0.389 0.723 1.000 1.000 CB 0.357 Z: 10 19.122 2.379 0.371 0.795 1.000 0.778 CB 1.509 10 residues pruned to eliminate duplicates Z: 8 10.574 2.293 0.937 0.555 0.714 0.286 CB 1.194 8 residues pruned to eliminate duplicates Z: 6 4.415 1.940 0.615 0.603 0.800 0.600 CB 0.714 6 residues pruned to eliminate duplicates 6 1.696 1.483 0.070 0.132 0.600 0.400 N 1.261 ? Z: 8 3.875 1.417 0.554 0.458 0.571 0.286 O 1.215 Z: 10 5.542 1.677 0.216 0.497 0.889 0.333 CB 1.022 Z: 6 2.961 1.462 0.498 0.332 0.600 0.400 CB 1.211 6 residues pruned to eliminate duplicates 6 1.330 1.842 0.172 0.100 0.400 0.200 N 1.149 ? Z: 6 2.508 1.607 0.154 0.100 0.800 0.400 CB 1.259 7 1.472 1.234 -0.101 0.376 0.667 0.167 CB 0.928 ? Z: 8 8.448 2.060 0.353 0.719 0.857 0.571 CB 1.097 4 residues pruned to eliminate duplicates Z: 9 4.354 1.747 0.273 0.479 0.750 0.625 CB 0.943 Z: 10 11.400 2.009 0.483 0.571 0.778 0.444 CB 1.531 10 residues pruned to eliminate duplicates Z: 12 3.296 1.370 0.244 0.234 0.909 0.636 CB 0.874 7 1.860 1.517 0.306 0.110 0.500 0.500 O 1.256 ? 6 1.487 1.243 0.609 0.298 0.800 0.600 N 0.521 ? Z: 8 3.019 1.424 0.371 0.229 0.857 0.286 CB 0.936 Z: 8 10.379 1.846 0.513 0.737 0.857 0.857 N 1.324 Z: 10 4.172 2.013 0.413 0.407 0.778 0.444 CB 0.693 Z: 8 6.439 1.788 0.084 0.546 1.000 0.571 CB 1.201 16 residues pruned to eliminate duplicates Z: 7 4.483 1.796 0.287 0.275 0.833 0.667 CB 1.225 Z: 10 6.448 1.772 -0.040 0.735 0.778 0.778 N 1.315 Z: 7 4.048 1.736 0.354 0.455 0.667 0.333 CB 1.104 Z: 6 2.041 1.252 0.507 0.297 0.600 0.600 N 1.012 Z: 6 2.590 1.835 0.117 0.123 0.600 0.200 CB 1.512 Using tripeptides from previous cycle as seeds Z: 6 3.755 1.834 -0.212 0.543 0.800 0.600 CB 1.393 5 residues pruned to eliminate duplicates Z: 6 4.057 1.503 0.579 0.492 0.800 0.400 N 0.963 Z: 8 5.246 1.289 0.397 0.669 1.000 1.000 N 0.943 7 residues pruned to eliminate duplicates Z: 6 4.154 1.394 0.721 0.389 1.000 0.800 O 0.871 Z: 10 19.259 2.326 0.391 0.867 1.000 0.778 CB 1.452 10 residues pruned to eliminate duplicates Z: 10 23.060 2.226 0.688 0.855 1.000 0.667 CB 1.510 10 residues pruned to eliminate duplicates Z: 9 20.705 2.249 0.862 0.737 0.875 0.750 CB 1.615 9 residues pruned to eliminate duplicates Z: 8 21.523 2.295 0.900 0.860 1.000 0.714 CB 1.372 8 residues pruned to eliminate duplicates Z: 7 14.639 2.449 0.613 0.715 0.833 0.667 CB 1.494 7 residues pruned to eliminate duplicates Z: 9 20.518 2.333 0.630 0.773 1.000 0.875 CB 1.499 9 residues pruned to eliminate duplicates Z: 9 22.995 2.351 0.888 0.757 1.000 0.875 CB 1.457 9 residues pruned to eliminate duplicates Z: 10 23.748 2.342 0.695 0.848 1.000 0.556 CB 1.480 10 residues pruned to eliminate duplicates 7 1.471 1.384 -0.006 0.147 0.833 0.500 CB 0.809 ? Z: 7 3.524 1.575 0.638 0.255 0.667 0.000 N 1.109 8 residues pruned to eliminate duplicates Z: 6 7.515 2.012 0.485 0.748 0.800 0.400 CB 1.127 13 residues pruned to eliminate duplicates Z: 6 5.655 1.936 0.251 0.677 0.800 0.600 CB 1.109 6 residues pruned to eliminate duplicates Z: 7 6.548 1.726 0.229 0.732 1.000 0.667 CB 1.023 7 residues pruned to eliminate duplicates Z: 7 9.022 1.762 0.306 0.731 1.000 0.667 CB 1.301 6 residues pruned to eliminate duplicates Z: 6 5.570 1.550 0.639 0.351 1.000 0.600 O 1.153 16 residues pruned to eliminate duplicates Z: 6 4.615 1.890 0.536 0.176 0.800 0.600 CB 1.315 6 residues pruned to eliminate duplicates Z: 8 6.055 1.933 0.398 0.364 0.714 0.571 CB 1.373 8 residues pruned to eliminate duplicates Z: 6 9.041 2.138 0.275 0.495 1.000 0.800 CB 1.491 6 residues pruned to eliminate duplicates Z: 11 20.397 2.344 0.727 0.897 1.000 0.900 CB 1.141 9 residues pruned to eliminate duplicates Z: 11 16.297 2.370 0.461 0.789 0.900 0.800 CB 1.283 11 residues pruned to eliminate duplicates Z: 10 12.119 2.405 0.132 0.649 0.889 0.556 CB 1.452 10 residues pruned to eliminate duplicates Z: 10 15.844 2.573 0.199 0.736 0.778 0.667 CB 1.781 10 residues pruned to eliminate duplicates Z: 11 26.094 2.446 0.671 0.830 1.000 0.700 CB 1.518 12 residues pruned to eliminate duplicates Z: 14 15.684 2.101 0.388 0.854 0.923 0.615 CB 1.193 13 residues pruned to eliminate duplicates Z: 13 19.888 2.285 0.422 0.910 0.917 0.667 CB 1.367 12 residues pruned to eliminate duplicates Z: 12 18.572 2.336 0.390 0.870 0.909 0.545 CB 1.386 12 residues pruned to eliminate duplicates Z: 17 14.456 1.987 0.668 0.611 0.875 0.562 CB 1.122 17 residues pruned to eliminate duplicates Z: 13 20.810 2.212 0.758 0.718 1.000 0.750 CB 1.268 13 residues pruned to eliminate duplicates Z: 12 7.601 1.677 0.264 0.657 0.909 0.273 N 1.028 25 residues pruned to eliminate duplicates Z: 10 10.421 1.793 0.678 0.787 1.000 0.889 CB 0.897 13 residues pruned to eliminate duplicates Z: 12 11.381 1.930 0.349 0.785 0.909 0.727 CB 1.129 8 residues pruned to eliminate duplicates Z: 7 5.236 1.638 0.419 0.722 1.000 0.833 CB 0.753 7 residues pruned to eliminate duplicates Z: 10 6.523 1.447 0.808 0.567 0.889 0.556 CB 0.877 10 residues pruned to eliminate duplicates Z: 13 11.014 1.808 0.478 0.580 0.917 0.333 CB 1.202 13 residues pruned to eliminate duplicates Z: 15 12.787 1.793 0.661 0.717 0.857 0.429 CB 1.099 15 residues pruned to eliminate duplicates Z: 7 9.764 1.985 0.796 0.852 0.833 0.500 CB 0.992 6 residues pruned to eliminate duplicates Z: 13 7.789 1.788 0.293 0.734 0.667 0.417 O 1.182 13 residues pruned to eliminate duplicates Z: 10 7.556 1.998 0.350 0.667 0.667 0.222 CB 1.199 10 residues pruned to eliminate duplicates Z: 6 5.074 1.969 0.541 0.634 0.600 0.400 CB 1.099 6 residues pruned to eliminate duplicates Z: 8 3.334 1.504 0.403 0.619 0.857 0.571 CB 0.623 8 residues pruned to eliminate duplicates Z: 11 4.772 1.807 0.136 0.477 0.700 0.200 N 1.074 Z: 13 16.396 1.893 0.330 0.747 1.000 0.667 CB 1.507 Z: 10 9.127 1.934 0.190 0.735 1.000 0.556 CB 1.070 10 residues pruned to eliminate duplicates Z: 10 9.403 2.057 0.386 0.667 0.889 0.667 CB 1.060 10 residues pruned to eliminate duplicates Z: 11 9.466 1.966 0.435 0.597 0.800 0.600 CB 1.210 11 residues pruned to eliminate duplicates Z: 13 13.670 1.970 0.361 0.680 0.917 0.583 CB 1.361 13 residues pruned to eliminate duplicates Z: 13 14.793 2.014 0.362 0.772 0.917 0.750 CB 1.335 40 residues pruned to eliminate duplicates Z: 13 15.598 1.881 0.365 0.821 0.917 0.667 CB 1.448 13 residues pruned to eliminate duplicates Z: 13 14.784 1.929 0.352 0.842 1.000 0.833 CB 1.219 13 residues pruned to eliminate duplicates Z: 13 12.868 1.902 0.534 0.793 0.917 0.667 CB 1.074 13 residues pruned to eliminate duplicates Z: 12 8.505 1.834 0.621 0.427 0.727 0.273 N 1.279 11 residues pruned to eliminate duplicates Z: 9 7.838 1.810 0.379 0.578 0.750 0.625 O 1.374 9 residues pruned to eliminate duplicates Z: 13 7.400 1.698 0.130 0.564 0.917 0.417 O 1.141 Z: 14 13.432 1.920 0.270 0.820 0.846 0.692 CB 1.368 31 residues pruned to eliminate duplicates Z: 16 13.765 1.854 0.321 0.780 0.800 0.533 CB 1.417 18 residues pruned to eliminate duplicates Z: 14 14.795 1.919 0.429 0.858 0.923 0.615 CB 1.194 14 residues pruned to eliminate duplicates Z: 17 12.894 1.869 0.454 0.654 0.812 0.625 CB 1.265 16 residues pruned to eliminate duplicates Z: 12 9.512 1.940 0.338 0.772 0.727 0.545 CB 1.195 12 residues pruned to eliminate duplicates Z: 17 18.569 1.900 0.588 0.799 0.812 0.438 N 1.458 18 residues pruned to eliminate duplicates Z: 17 15.636 1.777 0.558 0.823 0.812 0.375 N 1.313 26 residues pruned to eliminate duplicates Z: 16 17.953 1.871 0.547 0.843 0.867 0.600 N 1.376 16 residues pruned to eliminate duplicates Z: 7 3.539 1.834 0.283 0.445 0.833 0.500 CB 0.780 7 residues pruned to eliminate duplicates Z: 16 7.143 1.763 0.340 0.542 0.800 0.467 CB 0.936 16 residues pruned to eliminate duplicates Z: 6 12.670 2.027 0.874 0.474 1.000 0.400 N 1.532 6 residues pruned to eliminate duplicates Z: 11 11.062 1.931 0.558 0.550 0.900 0.700 CB 1.230 10 residues pruned to eliminate duplicates Z: 9 15.712 1.883 0.469 0.843 1.000 0.500 O 1.496 9 residues pruned to eliminate duplicates Z: 8 12.041 2.066 0.407 0.849 0.857 0.714 CB 1.354 8 residues pruned to eliminate duplicates Z: 9 13.039 1.970 0.460 0.860 1.000 0.875 CB 1.179 9 residues pruned to eliminate duplicates Z: 7 12.146 2.123 0.408 0.729 1.000 1.000 CB 1.349 7 residues pruned to eliminate duplicates Z: 6 7.742 2.319 0.030 0.831 0.800 0.600 CB 1.361 6 residues pruned to eliminate duplicates Z: 9 12.965 2.052 0.431 0.851 0.875 0.625 CB 1.321 9 residues pruned to eliminate duplicates 138 residues left after pruning, divided into chains as follows: A: 7 B: 6 C: 11 D: 6 E: 7 F: 10 G: 7 H: 7 I: 7 J: 13 K: 16 L: 13 M: 18 N: 10 CC for partial structure against native data = 15.01 % ------------------------------------------------------------------------------ Global autotracing cycle 20 = 0.300, Contrast = 0.553, Connect. = 0.585 for dens.mod. cycle 1 = 0.300, Contrast = 0.646, Connect. = 0.627 for dens.mod. cycle 2 = 0.300, Contrast = 0.686, Connect. = 0.663 for dens.mod. cycle 3 = 0.300, Contrast = 0.683, Connect. = 0.672 for dens.mod. cycle 4 = 0.300, Contrast = 0.681, Connect. = 0.678 for dens.mod. cycle 5 = 0.300, Contrast = 0.677, Connect. = 0.682 for dens.mod. cycle 6 = 0.300, Contrast = 0.675, Connect. = 0.685 for dens.mod. cycle 7 = 0.300, Contrast = 0.672, Connect. = 0.688 for dens.mod. cycle 8 = 0.300, Contrast = 0.669, Connect. = 0.690 for dens.mod. cycle 9 = 0.300, Contrast = 0.666, Connect. = 0.691 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1616 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 314 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 10.124 2.042 0.221 0.730 0.833 0.833 N 1.617 B: 8 10.860 1.904 0.698 0.798 0.857 0.571 CB 1.141 C: 7 8.121 1.875 0.423 0.625 0.833 0.667 N 1.324 6 0.055 1.733 0.231 0.604 0.400 0.200 CB 0.026 ? D: 8 14.769 2.161 0.943 0.836 1.000 0.429 CB 0.995 E: 7 8.689 2.031 0.829 0.362 0.667 0.500 CB 1.663 7 residues pruned to eliminate duplicates F: 7 4.104 1.810 -0.192 0.444 1.000 0.667 CB 1.213 G: 8 7.401 1.980 0.327 0.654 0.714 0.429 CB 1.292 H: 7 2.722 1.400 0.685 0.238 0.667 0.500 N 0.957 I: 13 17.338 2.122 0.373 0.804 0.833 0.667 CB 1.581 7 residues pruned to eliminate duplicates J: 7 11.597 2.294 0.360 0.703 0.833 0.833 CB 1.513 K: 12 7.567 2.028 0.456 0.456 0.909 0.727 CB 0.889 L: 7 3.571 1.953 0.307 0.339 0.500 0.333 CB 1.362 M: 13 13.752 2.049 0.229 0.850 0.917 0.750 CB 1.274 N: 13 17.545 2.069 0.515 0.794 0.833 0.583 O 1.498 19 residues pruned to eliminate duplicates O: 6 4.727 1.908 0.384 0.284 0.800 0.600 CB 1.276 P: 6 5.314 1.315 1.297 0.576 1.000 0.600 O 0.731 Q: 8 4.959 1.864 0.512 0.198 0.857 0.571 CB 1.111 6 residues pruned to eliminate duplicates R: 6 6.632 1.980 0.318 0.638 0.800 0.600 N 1.248 S: 12 7.823 1.913 0.148 0.533 0.909 0.273 CB 1.143 T: 14 4.387 1.523 0.357 0.422 0.692 0.538 N 0.922 U: 8 3.583 1.440 0.327 0.441 0.714 0.286 N 1.054 V: 7 7.863 2.033 0.487 0.674 0.667 0.500 CB 1.357 W: 6 4.038 1.676 -0.185 0.482 1.000 0.600 N 1.347 X: 8 2.502 1.630 0.447 0.424 0.571 0.429 CB 0.759 Y: 6 2.637 1.639 0.159 0.348 0.800 0.800 CB 0.914 Z: 6 3.199 1.554 0.064 0.295 0.800 0.800 CB 1.360 Z: 7 6.082 1.727 0.541 0.552 0.833 0.167 O 1.065 Z: 15 13.148 1.899 0.238 0.828 0.929 0.714 CB 1.212 Z: 6 3.013 1.508 0.484 0.437 0.600 0.400 N 1.071 Z: 10 17.113 2.110 0.562 0.851 1.000 0.667 CB 1.282 10 residues pruned to eliminate duplicates Z: 11 4.578 1.459 0.569 0.455 0.800 0.400 CB 0.827 Z: 13 5.685 1.839 0.073 0.450 0.750 0.250 CB 1.167 Z: 8 2.822 1.430 0.266 0.228 0.714 0.429 O 1.133 Z: 10 3.268 1.643 0.271 0.166 0.667 0.222 CB 1.174 6 residues pruned to eliminate duplicates Z: 13 17.862 2.098 0.432 0.842 0.917 0.583 CB 1.395 15 residues pruned to eliminate duplicates Z: 9 3.597 1.659 0.267 0.214 0.750 0.500 N 1.130 9 residues pruned to eliminate duplicates Z: 8 4.519 1.966 -0.081 0.389 0.857 0.286 N 1.241 Z: 6 7.078 1.815 1.030 0.863 1.000 0.800 CB 0.630 Z: 12 10.638 1.980 0.178 0.875 1.000 0.727 CB 1.000 Z: 7 4.953 1.836 0.272 0.336 0.833 0.333 CB 1.243 Z: 7 3.661 1.730 0.322 0.410 0.667 0.667 CB 1.076 Z: 10 6.410 1.864 0.387 0.544 0.556 0.444 CB 1.425 10 residues pruned to eliminate duplicates Z: 6 7.155 2.042 1.371 0.512 0.800 0.400 N 0.817 Z: 6 6.659 1.891 0.970 0.420 0.800 0.600 CB 1.086 Z: 6 4.639 2.112 0.697 0.618 0.600 0.600 CB 0.863 6 residues pruned to eliminate duplicates Z: 12 3.376 1.731 0.075 0.203 0.727 0.364 CB 1.070 Z: 7 2.171 1.699 0.265 0.245 0.500 0.333 CA 1.107 Z: 9 4.072 1.650 0.144 0.663 0.750 0.500 O 0.875 Z: 6 2.550 1.646 -0.096 0.517 0.800 0.400 N 0.942 6 residues pruned to eliminate duplicates Z: 10 9.109 1.768 0.243 0.813 1.000 0.889 CB 1.052 Z: 11 8.076 1.626 0.485 0.771 0.900 0.500 CB 0.925 Z: 12 11.663 1.733 0.443 0.876 0.818 0.636 CB 1.249 Z: 6 3.262 1.523 0.275 0.299 1.000 0.600 CB 0.941 Z: 10 3.236 1.566 0.452 0.262 0.556 0.333 N 1.121 Z: 14 15.078 2.112 0.391 0.829 0.769 0.538 CB 1.393 18 residues pruned to eliminate duplicates Z: 13 5.498 1.646 0.617 0.507 0.667 0.250 N 0.888 6 1.812 1.327 -0.056 0.375 0.800 0.600 CB 0.923 ? Z: 12 9.341 1.736 0.404 0.682 0.818 0.545 N 1.195 11 residues pruned to eliminate duplicates Z: 10 4.469 1.325 0.158 0.750 0.889 0.667 CB 0.874 Z: 8 4.141 1.881 0.928 0.262 0.571 0.429 CB 0.991 Z: 6 6.980 1.465 0.488 0.778 1.000 0.800 O 1.120 Z: 8 9.367 1.786 0.663 0.714 0.857 0.429 CB 1.146 Z: 8 12.728 2.237 0.289 0.808 1.000 0.857 CB 1.275 Z: 18 12.032 1.841 0.217 0.725 0.765 0.471 O 1.390 19 residues pruned to eliminate duplicates Z: 6 4.324 1.722 0.488 0.445 0.600 0.400 CB 1.331 Z: 10 14.370 2.096 0.559 0.829 0.889 0.556 CB 1.241 21 residues pruned to eliminate duplicates Z: 16 7.192 1.851 0.194 0.644 0.667 0.333 CB 1.102 16 residues pruned to eliminate duplicates Z: 8 12.293 1.913 0.467 0.646 1.000 0.857 CB 1.445 Z: 10 8.600 1.823 0.296 0.711 0.778 0.556 CB 1.287 10 residues pruned to eliminate duplicates Z: 6 3.648 1.295 0.450 0.456 1.000 0.600 CB 0.908 Z: 6 3.114 1.276 0.466 0.645 1.000 0.400 N 0.650 Z: 10 13.940 2.012 0.892 0.815 0.889 0.667 CB 1.044 10 residues pruned to eliminate duplicates Z: 6 5.254 1.558 0.886 0.527 0.600 0.600 N 1.298 Z: 7 3.846 1.973 -0.016 0.365 0.667 0.167 CB 1.402 Z: 8 13.838 1.990 1.001 0.466 0.857 0.429 N 1.586 8 residues pruned to eliminate duplicates Z: 8 4.815 1.784 -0.041 0.631 0.857 0.714 CB 1.098 15 residues pruned to eliminate duplicates 6 1.737 1.184 0.442 0.295 0.800 0.800 CB 0.715 ? Z: 9 3.372 1.645 0.294 0.373 0.500 0.375 CB 1.283 Z: 8 10.020 1.985 0.319 0.602 0.857 0.714 CB 1.532 8 residues pruned to eliminate duplicates Z: 8 4.282 2.027 -0.009 0.339 0.714 0.429 CB 1.344 Z: 6 2.969 1.566 0.672 0.100 0.800 0.400 CB 1.056 6 residues pruned to eliminate duplicates Z: 6 8.067 1.827 0.928 0.480 0.800 0.400 CB 1.307 6 residues pruned to eliminate duplicates Z: 6 3.830 1.843 0.512 0.287 0.800 0.400 CB 0.976 Z: 14 13.951 1.846 0.398 0.841 1.000 0.846 CB 1.118 14 residues pruned to eliminate duplicates Z: 7 6.725 1.861 0.555 0.724 0.833 0.333 CB 0.930 6 residues pruned to eliminate duplicates Z: 13 15.641 2.002 0.535 0.786 0.917 0.583 CB 1.246 8 residues pruned to eliminate duplicates Z: 6 2.023 1.642 0.425 0.100 0.600 0.600 N 1.074 Z: 8 4.002 1.418 0.027 0.689 0.857 0.714 CB 1.019 Z: 6 3.647 1.591 0.452 0.446 0.600 0.400 N 1.243 Z: 6 3.102 1.307 0.458 0.552 0.800 0.600 CB 0.865 Z: 7 2.556 1.333 0.566 0.295 0.667 0.500 N 0.944 Z: 7 3.401 1.566 0.179 0.340 0.833 0.667 CB 1.075 5 residues pruned to eliminate duplicates Z: 7 4.278 1.514 0.460 0.400 0.833 0.333 N 1.053 Z: 7 4.089 1.563 0.097 0.685 0.833 0.667 N 0.986 Z: 7 4.666 1.841 0.020 0.549 1.000 0.667 CB 0.967 Using tripeptides from previous cycle as seeds Z: 6 4.976 1.597 0.495 0.372 0.800 0.400 CB 1.336 6 residues pruned to eliminate duplicates Z: 9 8.022 2.123 0.068 0.535 0.875 0.375 CB 1.381 11 residues pruned to eliminate duplicates Z: 6 5.161 1.742 0.157 0.427 1.000 0.800 N 1.234 6 residues pruned to eliminate duplicates Z: 9 11.982 2.136 0.333 0.639 1.000 0.500 CB 1.306 9 residues pruned to eliminate duplicates Z: 7 5.184 1.780 0.105 0.438 0.833 0.500 O 1.375 Z: 8 6.405 1.318 0.590 0.691 1.000 0.857 O 0.970 Z: 9 20.987 2.314 0.814 0.876 1.000 1.000 CB 1.285 10 residues pruned to eliminate duplicates Z: 11 18.604 2.027 0.757 0.866 0.900 0.700 CB 1.344 10 residues pruned to eliminate duplicates Z: 10 24.532 2.226 0.859 0.798 1.000 0.778 CB 1.523 10 residues pruned to eliminate duplicates Z: 8 25.428 2.360 1.146 0.874 1.000 0.857 CB 1.381 9 residues pruned to eliminate duplicates Z: 9 21.864 2.322 0.926 0.849 0.875 0.875 CB 1.464 9 residues pruned to eliminate duplicates Z: 10 18.910 2.347 0.690 0.846 0.889 0.778 CB 1.328 10 residues pruned to eliminate duplicates Z: 9 17.538 2.309 0.917 0.837 0.875 0.875 CB 1.198 8 residues pruned to eliminate duplicates Z: 9 21.769 2.300 0.913 0.882 1.000 0.875 CB 1.266 9 residues pruned to eliminate duplicates Z: 10 5.556 1.615 0.197 0.666 0.889 0.556 CB 0.924 7 residues pruned to eliminate duplicates Z: 7 7.353 1.864 0.164 0.829 1.000 0.667 CB 1.042 7 residues pruned to eliminate duplicates Z: 6 8.242 2.071 -0.017 0.795 1.000 0.600 CB 1.398 16 residues pruned to eliminate duplicates Z: 6 9.764 2.060 0.258 0.719 1.000 0.600 CB 1.382 6 residues pruned to eliminate duplicates Z: 6 6.765 2.040 0.384 0.544 0.800 0.400 CB 1.282 6 residues pruned to eliminate duplicates Z: 6 4.552 1.612 0.213 0.531 0.800 0.400 O 1.263 7 residues pruned to eliminate duplicates Z: 6 6.718 1.698 0.944 0.420 0.800 0.400 O 1.236 6 residues pruned to eliminate duplicates Z: 15 13.791 1.968 0.216 0.731 1.000 0.571 CB 1.251 15 residues pruned to eliminate duplicates Z: 12 24.971 2.406 0.488 0.874 1.000 0.727 CB 1.531 28 residues pruned to eliminate duplicates Z: 14 17.659 2.144 0.243 0.849 0.923 0.769 CB 1.476 12 residues pruned to eliminate duplicates Z: 9 18.388 2.546 0.280 0.799 1.000 0.750 CB 1.536 9 residues pruned to eliminate duplicates Z: 11 18.911 2.318 0.537 0.688 0.900 0.400 CB 1.570 19 residues pruned to eliminate duplicates Z: 13 20.585 2.168 0.618 0.724 0.833 0.583 CB 1.660 13 residues pruned to eliminate duplicates Z: 16 14.846 1.953 0.372 0.800 0.933 0.800 CB 1.179 16 residues pruned to eliminate duplicates Z: 16 13.830 2.005 0.413 0.704 0.867 0.467 CB 1.208 15 residues pruned to eliminate duplicates Z: 14 20.716 2.186 0.319 0.903 1.000 0.692 CB 1.421 14 residues pruned to eliminate duplicates Z: 15 20.915 2.086 0.650 0.823 0.929 0.714 CB 1.322 15 residues pruned to eliminate duplicates Z: 13 18.674 2.272 0.719 0.844 0.833 0.583 CB 1.232 14 residues pruned to eliminate duplicates Z: 6 7.574 1.718 0.588 0.569 0.800 0.000 N 1.452 6 residues pruned to eliminate duplicates Z: 8 3.793 1.924 0.192 0.403 0.571 0.429 N 1.212 8 residues pruned to eliminate duplicates Z: 13 8.898 1.798 0.673 0.376 0.667 0.417 N 1.463 Z: 15 19.275 1.820 0.931 0.822 0.929 0.571 CB 1.194 26 residues pruned to eliminate duplicates Z: 17 14.908 1.696 0.844 0.769 0.875 0.500 CB 1.073 17 residues pruned to eliminate duplicates Z: 6 5.623 1.821 1.132 0.581 1.000 0.400 N 0.599 6 residues pruned to eliminate duplicates Z: 10 12.153 1.920 0.972 0.584 0.778 0.333 CB 1.269 10 residues pruned to eliminate duplicates Z: 10 9.969 1.981 0.666 0.672 0.667 0.444 CB 1.288 10 residues pruned to eliminate duplicates Z: 13 14.790 2.006 0.642 0.727 0.833 0.583 CB 1.268 13 residues pruned to eliminate duplicates Z: 8 8.073 1.986 0.768 0.749 0.571 0.429 CB 1.218 8 residues pruned to eliminate duplicates Z: 15 14.458 1.974 0.579 0.798 0.714 0.286 CB 1.337 14 residues pruned to eliminate duplicates Z: 12 15.555 2.142 0.321 0.917 0.909 0.818 CB 1.287 13 residues pruned to eliminate duplicates Z: 10 11.912 1.916 0.440 0.821 0.778 0.778 CB 1.401 10 residues pruned to eliminate duplicates Z: 11 11.949 2.012 0.153 0.737 0.900 0.300 N 1.462 11 residues pruned to eliminate duplicates Z: 14 7.769 1.784 0.255 0.585 0.923 0.385 CB 0.961 12 residues pruned to eliminate duplicates Z: 13 19.767 2.137 0.494 0.800 0.917 0.583 CB 1.500 12 residues pruned to eliminate duplicates Z: 11 9.305 2.070 0.198 0.708 0.800 0.600 CB 1.228 11 residues pruned to eliminate duplicates Z: 13 14.557 2.119 0.289 0.799 0.917 0.667 CB 1.292 15 residues pruned to eliminate duplicates Z: 13 17.984 2.085 0.395 0.832 0.917 0.750 CB 1.462 13 residues pruned to eliminate duplicates Z: 13 12.117 2.109 0.121 0.719 0.833 0.667 CB 1.456 13 residues pruned to eliminate duplicates Z: 13 14.630 2.092 0.374 0.723 0.833 0.750 CB 1.442 13 residues pruned to eliminate duplicates Z: 14 15.800 2.014 0.298 0.774 1.000 0.846 CB 1.317 13 residues pruned to eliminate duplicates Z: 9 13.087 2.083 0.331 0.656 0.875 0.500 O 1.651 18 residues pruned to eliminate duplicates Z: 9 10.220 1.876 0.270 0.741 0.875 0.625 O 1.397 9 residues pruned to eliminate duplicates Z: 18 16.912 2.037 0.481 0.594 0.765 0.353 CB 1.625 9 residues pruned to eliminate duplicates Z: 10 15.913 1.882 0.376 0.865 1.000 0.556 N 1.500 10 residues pruned to eliminate duplicates Z: 14 13.758 2.066 0.161 0.636 0.846 0.538 O 1.655 14 residues pruned to eliminate duplicates Z: 10 10.689 1.896 0.710 0.578 0.889 0.111 N 1.147 10 residues pruned to eliminate duplicates Z: 12 11.876 1.942 0.388 0.731 0.818 0.273 N 1.319 12 residues pruned to eliminate duplicates Z: 15 8.595 1.754 0.491 0.602 0.643 0.286 N 1.241 15 residues pruned to eliminate duplicates Z: 13 16.097 2.014 0.459 0.849 0.833 0.500 CB 1.407 13 residues pruned to eliminate duplicates Z: 14 17.152 1.986 0.664 0.706 0.846 0.462 CB 1.411 32 residues pruned to eliminate duplicates Z: 17 19.479 1.947 0.535 0.858 0.812 0.562 CB 1.477 17 residues pruned to eliminate duplicates Z: 14 9.465 1.924 0.661 0.580 0.692 0.308 N 1.098 14 residues pruned to eliminate duplicates Z: 15 13.578 1.865 0.629 0.552 0.786 0.500 N 1.444 16 residues pruned to eliminate duplicates Z: 10 8.214 1.877 0.337 0.689 0.667 0.333 CB 1.375 10 residues pruned to eliminate duplicates Z: 15 10.710 1.899 0.463 0.464 0.857 0.500 N 1.246 15 residues pruned to eliminate duplicates Z: 6 11.614 1.854 0.907 0.740 1.000 0.600 CB 1.185 5 residues pruned to eliminate duplicates Z: 8 15.037 2.260 0.371 0.796 1.000 0.571 CB 1.415 7 residues pruned to eliminate duplicates Z: 11 15.208 2.171 0.707 0.540 0.900 0.600 CB 1.387 27 residues pruned to eliminate duplicates Z: 9 18.292 2.181 0.480 0.822 1.000 0.625 CB 1.515 16 residues pruned to eliminate duplicates Z: 9 16.956 2.141 0.449 0.773 1.000 0.750 CB 1.518 9 residues pruned to eliminate duplicates Z: 10 9.599 2.201 0.345 0.605 0.889 0.667 CB 1.100 10 residues pruned to eliminate duplicates Z: 9 15.204 2.064 0.618 0.762 1.000 0.750 CB 1.275 9 residues pruned to eliminate duplicates Z: 9 17.957 2.121 0.671 0.822 1.000 0.750 CB 1.354 9 residues pruned to eliminate duplicates Z: 10 16.955 2.107 0.648 0.825 1.000 0.556 CB 1.229 10 residues pruned to eliminate duplicates 156 residues left after pruning, divided into chains as follows: A: 7 B: 12 C: 6 D: 6 E: 7 F: 10 G: 8 H: 10 I: 6 J: 7 K: 14 L: 14 M: 15 N: 10 O: 24 CC for partial structure against native data = 13.44 % ------------------------------------------------------------------------------ Global autotracing cycle 21 = 0.300, Contrast = 0.594, Connect. = 0.590 for dens.mod. cycle 1 = 0.300, Contrast = 0.691, Connect. = 0.628 for dens.mod. cycle 2 = 0.300, Contrast = 0.721, Connect. = 0.664 for dens.mod. cycle 3 = 0.300, Contrast = 0.707, Connect. = 0.673 for dens.mod. cycle 4 = 0.300, Contrast = 0.700, Connect. = 0.678 for dens.mod. cycle 5 = 0.300, Contrast = 0.694, Connect. = 0.682 for dens.mod. cycle 6 = 0.300, Contrast = 0.688, Connect. = 0.685 for dens.mod. cycle 7 = 0.300, Contrast = 0.682, Connect. = 0.687 for dens.mod. cycle 8 = 0.300, Contrast = 0.677, Connect. = 0.689 for dens.mod. cycle 9 = 0.300, Contrast = 0.673, Connect. = 0.690 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1615 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 301 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 19.512 2.377 0.402 0.794 1.000 0.667 CB 1.508 B: 10 10.410 2.121 0.135 0.536 0.889 0.444 CB 1.565 C: 8 13.232 2.257 0.376 0.754 1.000 0.857 N 1.284 D: 14 19.818 2.043 0.612 0.842 0.923 0.615 CB 1.347 10 residues pruned to eliminate duplicates E: 6 19.906 2.104 1.051 0.859 1.000 0.800 CB 1.518 F: 7 4.574 1.677 0.111 0.246 1.000 0.500 CB 1.343 G: 9 13.419 2.123 0.412 0.787 0.875 0.750 CB 1.405 6 residues pruned to eliminate duplicates H: 9 2.756 1.514 0.178 0.321 0.625 0.375 CB 1.064 I: 6 8.030 2.228 0.238 0.860 1.000 0.800 CB 0.957 J: 12 10.416 1.894 0.863 0.693 0.636 0.636 CB 1.172 11 residues pruned to eliminate duplicates K: 6 4.411 1.769 0.190 0.478 0.800 0.800 CB 1.198 L: 6 2.420 2.001 0.338 0.518 0.600 0.200 N 0.662 6 residues pruned to eliminate duplicates M: 6 4.666 1.819 0.075 0.428 0.800 0.200 O 1.437 N: 6 2.777 1.696 0.023 0.674 0.800 0.600 CB 0.762 O: 7 13.163 2.263 0.492 0.851 0.833 0.833 O 1.413 7 residues pruned to eliminate duplicates P: 8 8.850 2.080 0.054 0.785 0.857 0.857 O 1.386 Q: 8 9.304 2.115 0.694 0.751 0.571 0.286 CB 1.373 8 residues pruned to eliminate duplicates R: 7 3.573 1.719 -0.087 0.694 0.667 0.500 CB 1.168 S: 11 17.524 1.986 0.354 0.829 1.000 0.800 CB 1.551 T: 11 10.591 1.905 0.874 0.574 0.700 0.500 N 1.247 U: 7 6.009 1.829 0.340 0.349 0.833 0.500 CB 1.414 V: 8 2.553 1.627 0.220 0.355 0.714 0.571 CB 0.796 W: 6 2.295 1.498 -0.207 0.520 0.800 0.600 CB 1.059 X: 8 2.903 1.634 0.333 0.199 0.714 0.143 CB 1.010 Y: 9 4.556 1.679 0.179 0.465 0.625 0.375 N 1.349 7 residues pruned to eliminate duplicates Z: 8 4.317 1.712 0.345 0.692 1.000 0.429 N 0.595 Z: 6 9.283 2.689 0.124 0.624 0.800 0.800 CB 1.528 6 residues pruned to eliminate duplicates Z: 7 4.099 1.842 0.491 0.089 0.833 0.333 N 1.241 Z: 9 4.393 1.938 0.032 0.597 0.875 0.625 CB 0.809 Z: 10 5.507 1.662 0.413 0.410 0.778 0.333 CB 1.104 Z: 6 4.014 1.674 0.616 0.337 0.800 0.400 CB 0.991 Z: 7 2.380 1.505 0.232 0.744 0.667 0.667 CB 0.632 7 residues pruned to eliminate duplicates Z: 9 8.942 1.793 0.346 0.556 0.875 0.500 N 1.418 Z: 7 4.608 1.782 0.005 0.398 0.833 0.667 O 1.403 Z: 7 3.033 1.440 0.303 0.773 0.667 0.500 N 0.777 Z: 6 2.942 1.897 -0.131 0.186 1.000 0.400 CB 1.163 Z: 8 5.971 1.969 -0.136 0.755 0.857 0.571 CB 1.234 6 residues pruned to eliminate duplicates Z: 13 16.795 2.158 0.403 0.733 0.833 0.667 CB 1.558 22 residues pruned to eliminate duplicates Z: 7 3.621 1.668 0.266 0.671 0.667 0.667 CB 0.896 6 1.861 1.767 -0.080 0.268 0.600 0.400 CB 1.112 ? 6 1.260 1.502 0.015 0.297 0.400 0.400 CB 1.159 ? 6 1.302 1.839 0.170 0.244 0.600 0.200 N 0.606 ? Z: 7 3.385 1.665 0.668 0.384 0.667 0.333 CB 0.844 Z: 7 8.044 1.823 0.336 0.589 0.833 0.833 CB 1.485 Z: 6 8.069 1.823 0.617 0.322 1.000 0.800 N 1.489 Z: 7 3.749 1.971 -0.337 0.873 1.000 1.000 CB 0.852 6 1.172 1.590 0.279 0.299 0.800 0.400 CB 0.403 ? Z: 8 3.161 1.625 0.114 0.458 0.857 0.571 CB 0.804 Z: 10 9.034 1.710 0.677 0.582 0.889 0.444 CB 1.092 Z: 6 2.217 1.503 0.775 0.697 0.600 0.600 CB 0.518 Z: 8 15.973 1.926 0.572 0.846 1.000 0.714 CB 1.481 8 residues pruned to eliminate duplicates Z: 9 6.272 1.604 -0.007 0.774 1.000 0.375 O 1.093 Z: 10 11.633 1.947 0.451 0.843 1.000 0.667 CB 1.022 10 residues pruned to eliminate duplicates Z: 6 2.793 1.541 0.382 0.298 0.800 0.600 CB 0.919 Z: 13 3.520 1.856 0.535 0.198 0.500 0.333 CB 1.023 13 residues pruned to eliminate duplicates Z: 8 2.183 1.611 -0.084 0.258 0.714 0.429 CB 1.031 6 1.670 1.757 -0.127 0.363 0.800 0.600 CB 0.705 ? Z: 6 4.019 1.329 0.469 0.661 0.800 0.600 N 0.991 Z: 6 2.915 1.616 0.330 0.128 0.800 0.400 N 1.207 Z: 11 20.748 2.066 0.952 0.756 0.900 0.700 CB 1.438 11 residues pruned to eliminate duplicates Z: 9 3.956 1.786 0.198 0.554 0.500 0.375 N 1.240 9 residues pruned to eliminate duplicates Z: 6 2.870 1.609 0.814 0.267 0.600 0.400 CB 0.956 Z: 7 3.370 2.120 -0.199 0.505 0.833 0.500 CB 0.968 Z: 10 6.110 1.537 0.526 0.425 0.778 0.444 CB 1.207 Z: 6 2.364 1.945 0.191 0.339 0.600 0.600 CB 0.907 Z: 9 3.237 1.552 0.084 0.340 0.750 0.250 CB 1.079 Z: 14 16.295 1.996 0.883 0.865 0.846 0.846 CB 1.041 14 residues pruned to eliminate duplicates Z: 7 12.278 2.055 0.441 0.743 1.000 0.833 CB 1.363 6 1.567 1.265 0.093 0.439 0.800 0.600 CB 0.675 ? Z: 13 24.421 2.111 0.431 0.819 1.000 0.500 O 1.769 14 residues pruned to eliminate duplicates Z: 6 3.727 2.064 -0.273 0.570 1.000 0.400 CB 1.039 5 residues pruned to eliminate duplicates Z: 6 4.551 1.458 0.407 0.406 1.000 0.800 O 1.096 Z: 6 3.434 1.324 0.355 0.736 1.000 0.600 CB 0.692 6 1.370 1.196 0.468 0.588 0.800 0.600 CB 0.401 ? Z: 6 2.628 1.511 0.098 0.297 0.800 0.400 N 1.111 Z: 14 8.135 1.721 0.090 0.524 0.923 0.385 CB 1.273 Z: 8 3.409 1.234 0.166 0.523 0.857 0.571 O 1.022 Z: 9 2.203 1.292 0.173 0.376 0.750 0.125 CB 0.782 Z: 8 3.601 1.458 0.774 0.282 0.571 0.429 C 1.178 Z: 8 3.938 1.448 0.735 0.190 0.714 0.429 CB 1.202 Z: 12 6.528 1.774 0.194 0.570 0.727 0.636 CB 1.195 9 residues pruned to eliminate duplicates Z: 8 9.195 1.955 0.184 0.669 1.000 0.571 CB 1.285 7 residues pruned to eliminate duplicates Z: 10 13.177 2.136 0.890 0.675 0.778 0.667 N 1.190 18 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 6 4.408 1.656 0.215 0.534 0.800 0.400 CB 1.185 Z: 6 2.227 1.435 0.291 0.370 0.600 0.400 O 1.031 Z: 6 4.038 1.677 0.418 0.427 0.600 0.400 CB 1.365 Z: 6 4.296 1.441 0.300 0.525 0.800 0.600 N 1.251 6 residues pruned to eliminate duplicates Z: 6 3.077 1.422 0.314 0.304 1.000 0.600 O 0.915 Z: 6 3.829 1.218 0.264 0.747 1.000 0.800 N 0.892 Z: 8 3.366 1.306 0.223 0.688 0.714 0.571 N 0.939 6 residues pruned to eliminate duplicates Z: 6 4.486 1.438 0.497 0.736 0.800 0.400 N 0.942 6 residues pruned to eliminate duplicates Z: 8 4.079 1.302 0.184 0.693 0.857 0.571 O 0.977 8 residues pruned to eliminate duplicates Z: 10 14.727 2.105 0.403 0.525 0.889 0.333 CB 1.825 10 residues pruned to eliminate duplicates Z: 7 19.050 2.387 0.598 0.680 0.833 0.667 N 2.073 8 residues pruned to eliminate duplicates Z: 6 17.303 2.499 0.622 0.731 0.800 0.600 CB 1.938 6 residues pruned to eliminate duplicates Z: 8 10.153 2.134 0.828 0.492 0.857 0.571 CB 1.157 8 residues pruned to eliminate duplicates Z: 8 20.339 2.359 0.824 0.838 1.000 0.571 CB 1.335 8 residues pruned to eliminate duplicates Z: 7 16.485 2.347 0.958 0.849 1.000 0.500 CB 1.086 7 residues pruned to eliminate duplicates Z: 7 18.308 2.439 1.003 0.875 1.000 0.833 CB 1.113 7 residues pruned to eliminate duplicates Z: 10 19.681 2.178 0.803 0.865 1.000 0.778 CB 1.224 9 residues pruned to eliminate duplicates Z: 6 8.511 1.864 0.452 0.710 0.800 0.400 CB 1.453 Z: 6 8.305 1.977 0.016 0.736 1.000 0.400 O 1.496 6 residues pruned to eliminate duplicates Z: 8 7.347 1.697 0.551 0.478 0.857 0.286 O 1.258 Z: 7 5.322 1.572 0.591 0.406 0.833 0.667 O 1.151 Z: 7 18.678 2.785 -0.007 0.836 1.000 0.833 CB 2.063 7 residues pruned to eliminate duplicates Z: 18 13.581 2.153 0.418 0.512 0.706 0.647 CB 1.511 18 residues pruned to eliminate duplicates Z: 12 13.033 2.330 0.078 0.621 0.818 0.455 CB 1.705 21 residues pruned to eliminate duplicates Z: 12 18.454 2.308 0.413 0.849 1.000 0.818 CB 1.264 26 residues pruned to eliminate duplicates Z: 13 24.539 2.295 0.444 0.871 1.000 0.667 CB 1.559 12 residues pruned to eliminate duplicates Z: 11 16.245 2.311 0.232 0.785 1.000 0.700 CB 1.404 11 residues pruned to eliminate duplicates Z: 12 17.446 2.383 0.547 0.766 0.818 0.727 CB 1.377 12 residues pruned to eliminate duplicates Z: 11 18.615 2.184 0.742 0.612 0.900 0.400 N 1.546 11 residues pruned to eliminate duplicates Z: 16 10.097 1.986 0.484 0.597 0.600 0.400 CB 1.344 16 residues pruned to eliminate duplicates Z: 14 22.213 2.246 0.810 0.807 0.846 0.615 CB 1.371 13 residues pruned to eliminate duplicates Z: 13 16.003 2.198 0.444 0.828 0.750 0.583 CB 1.462 13 residues pruned to eliminate duplicates Z: 13 29.680 2.203 0.914 0.876 1.000 0.750 CB 1.477 15 residues pruned to eliminate duplicates Z: 12 13.737 1.967 0.566 0.769 0.909 0.455 CB 1.166 12 residues pruned to eliminate duplicates Z: 6 3.078 1.689 0.071 0.553 0.800 0.200 N 0.903 7 residues pruned to eliminate duplicates Z: 7 7.172 1.866 0.340 0.755 1.000 0.500 CB 0.933 7 residues pruned to eliminate duplicates Z: 13 12.789 1.850 0.409 0.817 1.000 0.833 CB 1.075 12 residues pruned to eliminate duplicates Z: 13 14.287 1.882 0.475 0.805 0.917 0.750 CB 1.242 13 residues pruned to eliminate duplicates Z: 10 7.394 2.024 0.219 0.619 0.667 0.444 CB 1.340 10 residues pruned to eliminate duplicates Z: 12 16.173 2.016 0.323 0.821 1.000 0.636 CB 1.384 12 residues pruned to eliminate duplicates Z: 13 10.554 1.937 0.420 0.665 0.833 0.583 CB 1.141 13 residues pruned to eliminate duplicates Z: 14 12.263 1.871 0.221 0.719 0.923 0.615 CB 1.323 14 residues pruned to eliminate duplicates Z: 11 15.628 2.073 0.497 0.839 0.900 0.800 CB 1.322 11 residues pruned to eliminate duplicates Z: 7 5.887 1.876 -0.049 0.700 1.000 0.500 CB 1.123 Z: 7 5.047 1.892 -0.080 0.663 1.000 0.500 CB 1.018 14 residues pruned to eliminate duplicates Z: 11 3.677 1.559 0.271 0.370 0.600 0.200 CB 1.123 11 residues pruned to eliminate duplicates Z: 7 5.391 1.959 0.288 0.631 0.667 0.167 N 1.157 7 residues pruned to eliminate duplicates Z: 10 6.097 1.687 0.576 0.576 0.667 0.222 N 1.065 10 residues pruned to eliminate duplicates Z: 11 10.333 1.987 0.332 0.625 0.800 0.300 CB 1.371 10 residues pruned to eliminate duplicates Z: 8 7.822 1.834 0.248 0.823 1.000 0.286 CB 0.976 8 residues pruned to eliminate duplicates Z: 7 5.074 1.769 0.200 0.844 0.833 0.500 CB 0.871 7 residues pruned to eliminate duplicates Z: 8 5.556 1.889 0.124 0.654 0.714 0.429 CB 1.200 12 residues pruned to eliminate duplicates Z: 11 6.727 1.788 0.358 0.856 0.900 0.700 CB 0.718 11 residues pruned to eliminate duplicates Z: 14 8.953 1.920 0.398 0.525 0.769 0.308 CB 1.173 14 residues pruned to eliminate duplicates Z: 7 4.302 1.486 0.521 0.497 1.000 0.500 CB 0.780 Z: 7 8.067 1.705 0.617 0.741 1.000 0.333 CB 0.962 14 residues pruned to eliminate duplicates Z: 9 13.194 2.071 0.722 0.618 0.875 0.500 CB 1.338 8 residues pruned to eliminate duplicates Z: 9 15.785 1.950 0.583 0.864 0.875 0.625 CB 1.515 9 residues pruned to eliminate duplicates Z: 9 10.886 2.046 0.682 0.614 0.875 0.750 CB 1.148 9 residues pruned to eliminate duplicates Z: 10 11.220 2.060 0.670 0.554 0.778 0.556 CB 1.326 10 residues pruned to eliminate duplicates Z: 8 20.229 2.113 0.606 0.807 1.000 0.571 CB 1.724 9 residues pruned to eliminate duplicates Z: 9 17.249 2.073 0.668 0.837 0.875 0.750 CB 1.508 8 residues pruned to eliminate duplicates Z: 9 18.797 2.095 0.671 0.853 1.000 0.875 CB 1.403 9 residues pruned to eliminate duplicates Z: 7 19.493 2.203 0.568 0.802 1.000 0.833 CB 1.770 7 residues pruned to eliminate duplicates Z: 8 7.326 1.858 0.167 0.437 1.000 0.143 CB 1.363 Z: 13 10.982 1.875 0.418 0.721 0.750 0.583 CB 1.302 13 residues pruned to eliminate duplicates Z: 13 14.124 1.711 0.837 0.767 0.917 0.417 CB 1.117 13 residues pruned to eliminate duplicates Z: 12 14.516 1.808 0.595 0.868 1.000 0.818 CB 1.109 12 residues pruned to eliminate duplicates Z: 11 8.101 1.836 0.416 0.779 0.700 0.500 CB 1.101 11 residues pruned to eliminate duplicates Z: 6 7.757 2.019 0.402 0.651 1.000 0.400 CB 1.065 6 residues pruned to eliminate duplicates Z: 8 5.795 1.796 0.490 0.505 0.714 0.143 CB 1.140 8 residues pruned to eliminate duplicates Z: 7 8.137 1.870 0.866 0.851 0.833 0.667 CB 0.846 7 residues pruned to eliminate duplicates Z: 7 10.209 1.935 1.012 0.761 1.000 0.500 CB 0.849 7 residues pruned to eliminate duplicates Z: 8 3.794 1.688 0.947 0.619 0.571 0.286 CB 0.682 Z: 8 5.900 1.787 0.717 0.552 0.714 0.429 CB 0.968 8 residues pruned to eliminate duplicates Z: 8 3.787 1.386 0.256 0.301 0.857 0.429 N 1.197 135 residues left after pruning, divided into chains as follows: A: 7 B: 7 C: 6 D: 8 E: 6 F: 8 G: 9 H: 6 I: 7 J: 12 K: 14 L: 14 M: 9 N: 14 O: 8 CC for partial structure against native data = 12.07 % ------------------------------------------------------------------------------ Global autotracing cycle 22 = 0.300, Contrast = 0.597, Connect. = 0.590 for dens.mod. cycle 1 = 0.300, Contrast = 0.698, Connect. = 0.626 for dens.mod. cycle 2 = 0.300, Contrast = 0.720, Connect. = 0.661 for dens.mod. cycle 3 = 0.300, Contrast = 0.709, Connect. = 0.670 for dens.mod. cycle 4 = 0.300, Contrast = 0.701, Connect. = 0.676 for dens.mod. cycle 5 = 0.300, Contrast = 0.693, Connect. = 0.681 for dens.mod. cycle 6 = 0.300, Contrast = 0.688, Connect. = 0.684 for dens.mod. cycle 7 = 0.300, Contrast = 0.682, Connect. = 0.686 for dens.mod. cycle 8 = 0.300, Contrast = 0.679, Connect. = 0.687 for dens.mod. cycle 9 = 0.300, Contrast = 0.674, Connect. = 0.689 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1613 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 298 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 12.167 2.240 0.255 0.793 0.889 0.778 CB 1.256 B: 9 9.159 2.078 0.787 0.786 0.750 0.750 CB 0.904 9 residues pruned to eliminate duplicates C: 7 7.132 2.118 0.502 0.765 0.833 0.833 CB 0.868 D: 10 13.341 1.843 0.524 0.857 0.889 0.778 O 1.313 8 residues pruned to eliminate duplicates E: 10 11.707 2.354 0.056 0.841 0.778 0.556 CB 1.506 F: 6 7.757 1.996 0.430 0.855 1.000 0.800 CB 0.897 G: 9 4.464 1.917 0.314 0.305 0.750 0.375 CB 1.038 H: 8 7.574 2.044 0.097 0.822 1.000 0.857 CB 0.965 I: 6 8.263 1.740 0.761 0.440 0.800 0.600 O 1.604 J: 6 7.663 2.216 -0.182 0.677 1.000 0.800 O 1.605 6 residues pruned to eliminate duplicates K: 6 2.369 1.595 0.989 0.246 0.600 0.200 CB 0.747 L: 9 3.801 1.848 0.187 0.215 0.750 0.625 N 1.142 M: 8 8.593 2.012 0.101 0.881 1.000 0.857 CB 1.062 8 residues pruned to eliminate duplicates N: 9 4.641 1.418 0.665 0.533 0.625 0.625 C 1.077 O: 10 17.682 2.233 0.332 0.899 1.000 0.889 CB 1.417 11 residues pruned to eliminate duplicates P: 8 6.205 2.132 -0.055 0.512 0.857 0.286 CB 1.341 Q: 8 6.178 1.675 0.931 0.435 0.571 0.286 CB 1.351 7 residues pruned to eliminate duplicates R: 8 11.748 1.872 0.289 0.731 1.000 0.714 CB 1.495 S: 7 8.429 2.168 0.589 0.470 0.667 0.500 N 1.544 T: 7 3.590 1.459 0.432 0.356 0.833 0.500 N 0.983 U: 11 3.356 1.453 0.612 0.257 0.700 0.300 CB 0.855 V: 6 3.047 1.725 0.279 0.296 0.600 0.400 CB 1.294 W: 13 6.962 1.667 0.354 0.434 0.833 0.417 CB 1.143 X: 7 3.767 1.708 0.780 0.363 0.667 0.500 N 0.879 7 1.661 1.649 -0.247 0.308 0.667 0.500 O 1.013 ? Y: 8 3.005 1.295 0.242 0.407 0.857 0.286 N 0.908 Z: 12 9.139 1.523 0.439 0.676 1.000 0.364 CB 1.069 Z: 13 10.416 1.826 0.363 0.820 0.833 0.750 CB 1.099 8 residues pruned to eliminate duplicates Z: 13 10.528 1.771 0.604 0.738 0.750 0.500 CB 1.153 13 residues pruned to eliminate duplicates Z: 9 12.588 1.916 0.617 0.875 1.000 1.000 CB 1.044 9 residues pruned to eliminate duplicates Z: 8 7.035 2.106 -0.054 0.397 1.000 0.571 CB 1.487 Z: 6 3.988 1.869 0.076 0.509 0.800 0.800 N 1.099 Z: 8 4.772 1.597 0.479 0.398 0.857 0.429 CB 0.992 Z: 8 6.382 1.829 0.034 0.549 0.857 0.286 CB 1.418 Z: 6 5.082 1.687 0.187 0.725 0.800 0.800 CB 1.158 Z: 6 3.017 1.577 0.037 0.523 0.600 0.200 N 1.345 Z: 15 4.491 1.642 0.618 0.314 0.571 0.286 CB 0.971 Z: 6 4.211 1.525 1.152 0.103 0.800 0.400 N 1.189 Z: 6 4.517 1.443 0.865 0.440 0.800 0.400 CB 0.998 Z: 6 2.794 1.455 0.788 0.282 0.600 0.400 CB 1.023 Z: 9 3.250 1.508 0.160 0.321 0.750 0.250 N 1.066 Z: 7 6.868 1.632 0.541 0.499 1.000 0.333 N 1.116 Z: 7 15.860 1.899 0.811 0.678 1.000 0.667 C 1.599 Z: 11 7.431 1.734 0.249 0.726 0.800 0.700 CB 1.106 Z: 10 5.288 1.851 -0.027 0.445 0.778 0.444 N 1.331 10 residues pruned to eliminate duplicates Z: 8 5.917 2.127 -0.044 0.499 0.857 0.429 CB 1.285 6 1.477 1.303 0.022 0.204 0.600 0.400 O 1.175 ? Z: 7 3.071 1.585 0.310 0.233 0.667 0.167 CB 1.236 Z: 11 8.182 1.988 0.194 0.707 0.700 0.400 CB 1.290 Z: 7 13.377 1.819 0.759 0.861 1.000 0.833 CB 1.254 7 residues pruned to eliminate duplicates Z: 9 10.972 2.253 0.246 0.595 0.750 0.500 CB 1.683 8 residues pruned to eliminate duplicates Z: 6 3.837 1.412 0.831 0.718 0.800 0.600 CB 0.681 Z: 10 4.623 1.596 0.415 0.371 0.667 0.222 O 1.175 Using tripeptides from previous cycle as seeds Z: 7 3.089 1.327 0.449 0.411 0.667 0.333 N 1.079 Z: 6 3.883 1.826 0.421 0.355 0.600 0.400 CB 1.303 6 residues pruned to eliminate duplicates Z: 8 6.636 1.565 0.124 0.712 1.000 0.429 CB 1.177 Z: 8 5.276 1.545 0.283 0.535 0.857 0.286 O 1.134 7 residues pruned to eliminate duplicates Z: 9 10.093 1.600 0.425 0.717 1.000 0.625 CB 1.286 9 residues pruned to eliminate duplicates Z: 8 4.418 1.571 0.295 0.583 0.714 0.429 CB 1.061 8 residues pruned to eliminate duplicates Z: 8 6.376 1.490 0.242 0.774 1.000 1.000 N 1.022 8 residues pruned to eliminate duplicates Z: 9 8.077 2.111 0.325 0.491 0.750 0.375 CB 1.374 Z: 9 15.398 2.156 0.248 0.793 1.000 0.625 CB 1.564 9 residues pruned to eliminate duplicates Z: 7 18.158 2.141 0.513 0.803 1.000 0.667 CB 1.757 6 residues pruned to eliminate duplicates Z: 8 21.050 2.263 0.852 0.858 1.000 0.714 CB 1.399 9 residues pruned to eliminate duplicates Z: 6 21.052 2.198 1.280 0.825 1.000 0.800 CB 1.418 6 residues pruned to eliminate duplicates Z: 9 15.833 2.101 0.956 0.833 0.875 0.625 CB 1.168 7 residues pruned to eliminate duplicates Z: 9 19.566 2.164 0.855 0.860 1.000 0.750 CB 1.267 9 residues pruned to eliminate duplicates Z: 7 4.440 1.803 0.276 0.395 0.667 0.333 CB 1.320 Z: 6 7.335 1.613 0.335 0.865 1.000 0.400 CB 1.116 7 residues pruned to eliminate duplicates Z: 10 16.725 2.346 0.519 0.841 0.889 0.889 CB 1.313 10 residues pruned to eliminate duplicates Z: 11 20.051 2.259 0.716 0.707 0.900 0.700 CB 1.506 10 residues pruned to eliminate duplicates Z: 9 19.178 2.481 0.507 0.871 1.000 1.000 CB 1.323 8 residues pruned to eliminate duplicates Z: 10 19.932 2.341 0.540 0.829 1.000 0.556 CB 1.387 12 residues pruned to eliminate duplicates Z: 9 10.960 2.138 0.883 0.841 0.875 0.625 CB 0.821 9 residues pruned to eliminate duplicates Z: 11 16.363 2.237 0.969 0.534 0.800 0.300 N 1.420 11 residues pruned to eliminate duplicates Z: 9 21.066 2.450 0.530 0.906 1.000 0.625 CB 1.414 8 residues pruned to eliminate duplicates Z: 11 15.550 2.115 0.690 0.858 0.900 0.700 CB 1.126 9 residues pruned to eliminate duplicates Z: 8 8.593 1.938 0.612 0.818 0.857 0.714 CB 0.920 8 residues pruned to eliminate duplicates Z: 11 10.179 2.036 0.618 0.307 0.800 0.600 N 1.514 10 residues pruned to eliminate duplicates Z: 6 2.870 1.669 0.074 0.468 0.800 0.400 CB 0.924 4 residues pruned to eliminate duplicates Z: 13 14.493 1.862 0.462 0.853 0.917 0.750 CB 1.240 15 residues pruned to eliminate duplicates Z: 7 13.867 2.118 0.348 0.820 1.000 0.833 CB 1.502 7 residues pruned to eliminate duplicates Z: 7 13.072 2.138 0.573 0.738 0.833 0.833 CB 1.538 7 residues pruned to eliminate duplicates Z: 7 11.833 2.099 0.370 0.749 0.833 0.667 CB 1.614 7 residues pruned to eliminate duplicates Z: 6 10.817 2.178 0.303 0.772 0.800 0.800 N 1.675 6 residues pruned to eliminate duplicates Z: 13 14.087 1.956 0.327 0.693 0.833 0.667 CB 1.575 13 residues pruned to eliminate duplicates Z: 7 18.975 2.060 0.612 0.815 1.000 0.833 N 1.773 7 residues pruned to eliminate duplicates Z: 10 13.460 1.858 0.684 0.706 1.000 0.556 CB 1.189 10 residues pruned to eliminate duplicates Z: 8 4.725 1.870 0.076 0.576 0.571 0.286 CB 1.443 13 residues pruned to eliminate duplicates Z: 6 4.199 1.799 0.241 0.655 0.800 0.400 O 0.910 Z: 10 9.942 1.708 0.248 0.696 0.889 0.222 N 1.463 6 residues pruned to eliminate duplicates Z: 12 10.708 1.745 0.369 0.769 0.818 0.455 O 1.302 22 residues pruned to eliminate duplicates Z: 8 7.696 1.842 0.195 0.772 0.857 0.571 N 1.212 8 residues pruned to eliminate duplicates Z: 12 11.599 1.797 0.825 0.724 0.636 0.364 CB 1.369 11 residues pruned to eliminate duplicates Z: 12 7.114 1.786 0.259 0.775 0.636 0.455 CB 1.176 12 residues pruned to eliminate duplicates Z: 10 9.950 1.828 0.629 0.488 0.889 0.444 O 1.268 10 residues pruned to eliminate duplicates Z: 10 9.547 1.959 0.211 0.700 0.778 0.444 CB 1.437 10 residues pruned to eliminate duplicates Z: 7 13.376 2.218 0.495 0.756 0.833 0.333 CB 1.573 7 residues pruned to eliminate duplicates Z: 8 12.672 2.093 0.220 0.786 1.000 1.000 CB 1.458 8 residues pruned to eliminate duplicates Z: 9 12.263 2.032 0.335 0.825 1.000 0.750 CB 1.207 17 residues pruned to eliminate duplicates Z: 6 8.121 2.196 0.427 0.397 0.800 0.600 N 1.614 6 residues pruned to eliminate duplicates Z: 8 8.212 2.204 0.250 0.470 0.714 0.571 CB 1.626 8 residues pruned to eliminate duplicates Z: 6 14.613 2.179 0.785 0.745 1.000 0.600 CB 1.350 6 residues pruned to eliminate duplicates Z: 8 13.250 2.039 0.957 0.831 1.000 0.714 CB 0.943 8 residues pruned to eliminate duplicates Z: 6 6.821 1.938 0.362 0.466 0.800 0.400 O 1.495 3 residues pruned to eliminate duplicates Z: 13 15.081 2.065 0.406 0.735 0.917 0.417 CB 1.325 20 residues pruned to eliminate duplicates Z: 14 12.904 1.936 0.338 0.759 0.846 0.769 CB 1.298 13 residues pruned to eliminate duplicates Z: 16 15.634 1.795 0.681 0.868 0.933 0.733 CB 1.047 16 residues pruned to eliminate duplicates Z: 11 17.755 2.107 0.628 0.765 0.900 0.600 CB 1.438 13 residues pruned to eliminate duplicates Z: 14 13.373 1.855 0.622 0.773 0.846 0.462 CB 1.144 14 residues pruned to eliminate duplicates Z: 13 13.339 1.928 0.637 0.581 0.833 0.417 CB 1.354 13 residues pruned to eliminate duplicates Z: 7 6.365 2.085 0.615 0.622 0.667 0.333 CB 1.032 7 residues pruned to eliminate duplicates Z: 13 10.807 2.013 0.380 0.375 0.833 0.667 CB 1.541 13 residues pruned to eliminate duplicates Z: 9 7.529 2.131 0.270 0.507 0.750 0.500 CB 1.302 9 residues pruned to eliminate duplicates Z: 14 9.504 1.835 0.369 0.480 0.923 0.615 CB 1.160 14 residues pruned to eliminate duplicates 6 1.727 1.394 0.217 0.414 0.600 0.600 CB 0.831 ? Z: 10 4.533 1.478 0.428 0.405 0.889 0.556 CB 0.890 133 residues left after pruning, divided into chains as follows: A: 11 B: 12 C: 7 D: 7 E: 9 F: 11 G: 6 H: 14 I: 13 J: 13 K: 9 L: 14 M: 7 CC for partial structure against native data = 11.41 % ------------------------------------------------------------------------------ Global autotracing cycle 23 = 0.300, Contrast = 0.585, Connect. = 0.586 for dens.mod. cycle 1 = 0.300, Contrast = 0.686, Connect. = 0.618 for dens.mod. cycle 2 = 0.300, Contrast = 0.708, Connect. = 0.653 for dens.mod. cycle 3 = 0.300, Contrast = 0.693, Connect. = 0.662 for dens.mod. cycle 4 = 0.300, Contrast = 0.686, Connect. = 0.670 for dens.mod. cycle 5 = 0.300, Contrast = 0.679, Connect. = 0.674 for dens.mod. cycle 6 = 0.300, Contrast = 0.675, Connect. = 0.678 for dens.mod. cycle 7 = 0.300, Contrast = 0.670, Connect. = 0.681 for dens.mod. cycle 8 = 0.300, Contrast = 0.666, Connect. = 0.683 for dens.mod. cycle 9 = 0.300, Contrast = 0.662, Connect. = 0.685 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1633 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 297 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 12.847 2.429 0.091 0.741 0.875 0.625 CB 1.579 B: 7 13.828 2.080 0.849 0.603 1.000 0.500 CB 1.331 C: 8 7.158 2.072 0.004 0.700 0.714 0.714 O 1.517 D: 10 13.758 1.934 0.509 0.803 0.889 0.778 CB 1.356 7 residues pruned to eliminate duplicates E: 10 9.266 1.908 0.452 0.865 1.000 0.889 CB 0.816 F: 6 7.990 1.635 0.579 0.788 1.000 0.800 N 1.074 G: 9 10.868 2.348 0.334 0.710 0.625 0.625 CB 1.623 10 residues pruned to eliminate duplicates H: 8 25.635 2.495 1.330 0.888 0.857 0.571 N 1.401 I: 9 15.101 2.504 -0.026 0.853 1.000 0.625 CB 1.618 7 residues pruned to eliminate duplicates J: 9 6.310 2.088 0.237 0.297 0.750 0.250 CB 1.444 K: 7 9.832 2.048 0.137 0.783 1.000 0.833 CB 1.344 5 residues pruned to eliminate duplicates L: 8 11.607 2.203 0.247 0.866 1.000 0.857 CB 1.169 9 residues pruned to eliminate duplicates M: 6 8.271 2.059 0.625 0.428 0.800 0.600 C 1.489 N: 7 6.495 2.147 0.321 0.724 1.000 0.500 CB 0.764 7 residues pruned to eliminate duplicates O: 10 13.319 2.254 0.434 0.777 0.889 0.667 CB 1.211 10 residues pruned to eliminate duplicates P: 10 16.257 2.082 0.789 0.458 0.889 0.444 CB 1.708 Q: 8 4.053 1.596 0.025 0.411 0.857 0.571 CB 1.199 R: 9 3.779 1.484 0.473 0.532 0.875 0.375 CB 0.677 6 1.737 1.728 0.210 0.788 1.000 0.600 CB 0.288 ? S: 7 5.394 1.670 0.478 0.365 1.000 0.333 N 1.031 T: 8 12.065 2.143 1.243 0.524 0.571 0.571 CB 1.621 8 residues pruned to eliminate duplicates U: 6 3.323 1.792 0.981 0.514 0.400 0.400 CB 1.032 V: 8 6.266 1.614 0.331 0.572 0.857 0.571 CB 1.200 W: 10 3.643 1.370 0.456 0.366 0.667 0.444 CB 1.055 X: 6 2.824 1.588 0.397 0.324 0.600 0.400 N 1.151 Y: 6 3.751 1.586 0.411 0.366 0.800 0.400 N 1.082 Z: 6 3.372 1.869 0.196 0.270 0.800 0.400 N 1.095 Z: 6 8.373 1.964 0.627 0.296 1.000 0.800 CB 1.472 Z: 10 21.165 2.170 1.064 0.862 0.889 0.556 CB 1.301 Z: 6 4.097 1.445 0.570 0.331 1.000 0.800 N 0.973 Z: 8 7.563 1.621 0.758 0.843 0.857 0.857 CB 0.871 Z: 10 8.596 1.956 0.389 0.592 0.778 0.333 CB 1.242 10 residues pruned to eliminate duplicates Z: 12 11.732 1.779 0.562 0.632 0.818 0.364 N 1.374 10 residues pruned to eliminate duplicates Z: 7 3.420 1.617 0.367 0.247 0.667 0.500 O 1.268 Z: 9 4.377 1.703 0.314 0.620 0.875 0.750 CB 0.706 Z: 8 3.671 1.462 0.353 0.507 0.714 0.286 N 0.975 Z: 6 2.211 1.093 0.147 0.582 1.000 0.600 N 0.729 Z: 8 3.835 1.204 0.565 0.584 0.857 0.571 O 0.829 7 1.569 1.206 0.674 0.360 0.500 0.500 CB 0.738 ? Z: 6 7.033 2.172 -0.021 0.650 1.000 1.000 CB 1.286 Z: 6 2.448 1.504 1.007 0.480 0.600 0.400 CB 0.617 Z: 8 4.753 1.733 0.778 0.476 0.714 0.571 CB 0.837 Z: 11 21.823 2.321 0.547 0.766 0.900 0.600 N 1.688 28 residues pruned to eliminate duplicates Z: 12 12.522 1.910 0.643 0.536 0.909 0.455 N 1.278 12 residues pruned to eliminate duplicates Z: 7 3.894 1.658 0.815 0.248 0.500 0.167 O 1.412 Z: 7 2.328 1.157 0.281 0.499 0.833 0.667 CB 0.771 Z: 9 15.851 2.311 0.304 0.875 1.000 0.625 CB 1.352 8 residues pruned to eliminate duplicates Z: 9 10.982 2.004 0.346 0.837 1.000 0.625 CB 1.077 9 residues pruned to eliminate duplicates Z: 10 4.971 1.520 0.626 0.330 0.778 0.444 CB 1.039 8 1.390 1.135 0.138 0.265 0.714 0.286 CB 0.744 ? Z: 6 4.070 1.858 0.536 0.254 0.800 0.200 N 1.057 Z: 9 7.031 1.584 0.212 0.585 0.875 0.625 N 1.363 Using tripeptides from previous cycle as seeds Z: 6 3.306 1.359 0.064 0.405 1.000 0.400 N 1.129 5 residues pruned to eliminate duplicates Z: 6 4.312 1.656 0.203 0.419 1.000 0.400 CB 1.054 Z: 7 3.354 1.431 0.332 0.399 0.667 0.333 O 1.199 Z: 8 6.586 1.456 0.386 0.655 0.857 0.571 N 1.245 7 residues pruned to eliminate duplicates Z: 8 13.321 1.862 0.899 0.549 0.857 0.429 N 1.584 Z: 8 17.884 2.001 0.678 0.765 1.000 0.571 N 1.591 8 residues pruned to eliminate duplicates Z: 6 20.478 2.336 0.573 0.826 1.000 0.800 O 1.880 8 residues pruned to eliminate duplicates Z: 6 8.459 2.170 0.888 0.761 0.800 0.600 CB 0.915 5 residues pruned to eliminate duplicates Z: 7 16.679 2.063 1.142 0.841 1.000 0.667 CB 1.150 6 residues pruned to eliminate duplicates Z: 7 18.795 2.059 1.468 0.837 1.000 0.833 CB 1.129 7 residues pruned to eliminate duplicates Z: 7 11.563 2.052 1.224 0.742 1.000 1.000 CB 0.833 7 residues pruned to eliminate duplicates Z: 8 7.174 1.774 0.839 0.610 0.714 0.286 CB 1.048 7 residues pruned to eliminate duplicates Z: 7 8.493 1.731 0.438 0.782 0.833 0.667 O 1.304 7 residues pruned to eliminate duplicates Z: 6 7.918 1.836 0.240 0.798 1.000 0.800 O 1.197 6 residues pruned to eliminate duplicates Z: 7 8.858 1.565 0.350 0.883 1.000 0.500 O 1.237 7 residues pruned to eliminate duplicates Z: 7 8.520 1.617 0.469 0.881 0.833 0.500 CB 1.273 7 residues pruned to eliminate duplicates Z: 12 19.832 2.429 0.345 0.794 0.818 0.636 CB 1.729 Z: 11 19.779 2.343 0.419 0.777 0.900 0.800 CB 1.637 11 residues pruned to eliminate duplicates Z: 12 23.334 2.412 0.364 0.718 0.909 0.636 CB 1.932 12 residues pruned to eliminate duplicates Z: 11 26.954 2.495 0.556 0.815 0.900 0.700 CB 1.856 12 residues pruned to eliminate duplicates Z: 13 22.931 2.301 0.597 0.838 0.833 0.500 CB 1.615 11 residues pruned to eliminate duplicates Z: 11 16.173 2.230 0.284 0.792 1.000 0.700 CB 1.382 11 residues pruned to eliminate duplicates Z: 8 16.145 2.521 1.123 0.687 0.714 0.429 N 1.345 8 residues pruned to eliminate duplicates Z: 12 19.355 2.309 0.962 0.664 0.727 0.273 N 1.521 12 residues pruned to eliminate duplicates Z: 11 24.429 2.291 1.190 0.820 1.000 0.400 N 1.166 11 residues pruned to eliminate duplicates Z: 12 19.609 2.201 0.602 0.798 0.818 0.636 CB 1.580 11 residues pruned to eliminate duplicates Z: 9 13.152 2.142 0.600 0.885 0.750 0.625 CB 1.307 9 residues pruned to eliminate duplicates Z: 12 23.770 2.278 0.470 0.915 1.000 0.909 CB 1.512 12 residues pruned to eliminate duplicates Z: 9 10.528 2.039 0.290 0.728 0.875 0.625 CB 1.317 Z: 8 8.018 1.794 0.336 0.637 0.857 0.429 N 1.298 8 residues pruned to eliminate duplicates Z: 8 8.706 1.911 0.175 0.702 1.000 0.429 N 1.220 8 residues pruned to eliminate duplicates Z: 7 5.640 1.893 0.379 0.664 0.667 0.333 CB 1.137 7 residues pruned to eliminate duplicates Z: 15 7.012 1.759 0.264 0.475 0.714 0.357 CB 1.211 10 residues pruned to eliminate duplicates Z: 8 10.619 1.789 0.261 0.851 1.000 0.857 CB 1.318 8 residues pruned to eliminate duplicates Z: 8 8.331 1.925 0.384 0.719 0.857 0.571 N 1.130 10 residues pruned to eliminate duplicates Z: 8 16.001 1.920 0.576 0.832 1.000 0.714 CB 1.501 8 residues pruned to eliminate duplicates Z: 12 6.460 1.609 0.475 0.296 0.818 0.273 N 1.260 Z: 9 8.236 1.610 0.354 0.703 1.000 0.375 CB 1.110 9 residues pruned to eliminate duplicates Z: 9 7.386 1.663 0.040 0.813 0.875 0.625 CB 1.315 10 residues pruned to eliminate duplicates Z: 7 4.001 1.587 0.088 0.706 0.833 0.333 CB 0.942 7 residues pruned to eliminate duplicates Z: 10 3.951 1.734 0.129 0.665 0.556 0.111 N 1.040 Z: 7 9.784 1.519 0.814 0.807 1.000 0.833 O 1.109 6 residues pruned to eliminate duplicates Z: 12 8.826 1.634 0.528 0.775 0.818 0.364 CB 1.021 11 residues pruned to eliminate duplicates Z: 7 5.396 1.658 0.495 0.811 0.667 0.500 N 1.017 7 residues pruned to eliminate duplicates Z: 12 8.138 1.789 0.435 0.549 0.818 0.364 CB 1.114 20 residues pruned to eliminate duplicates Z: 8 15.280 2.199 0.516 0.738 0.857 0.714 O 1.633 14 residues pruned to eliminate duplicates Z: 8 21.198 2.204 0.523 0.839 1.000 0.714 CB 1.783 8 residues pruned to eliminate duplicates Z: 9 20.032 2.121 0.914 0.911 1.000 1.000 CB 1.237 9 residues pruned to eliminate duplicates Z: 6 12.849 2.229 0.823 0.850 1.000 1.000 CB 1.047 6 residues pruned to eliminate duplicates Z: 7 7.186 2.459 0.088 0.543 0.833 0.667 CB 1.262 7 residues pruned to eliminate duplicates Z: 10 15.264 2.116 0.806 0.739 0.889 0.667 CB 1.209 10 residues pruned to eliminate duplicates Z: 9 14.726 2.130 0.554 0.851 0.875 0.500 CB 1.330 9 residues pruned to eliminate duplicates Z: 10 4.264 1.595 0.442 0.227 0.667 0.222 CB 1.275 Z: 6 3.169 1.684 0.201 0.483 0.600 0.200 N 1.189 6 residues pruned to eliminate duplicates Z: 12 8.027 1.845 0.164 0.458 0.818 0.455 N 1.437 Z: 10 5.622 1.570 0.351 0.659 0.889 0.667 O 0.857 10 residues pruned to eliminate duplicates Z: 15 6.035 1.630 0.547 0.408 0.714 0.429 CB 0.987 14 residues pruned to eliminate duplicates Z: 14 13.286 1.657 0.598 0.822 0.923 0.462 CB 1.141 13 residues pruned to eliminate duplicates Z: 13 10.815 1.796 0.503 0.695 0.833 0.583 CB 1.161 13 residues pruned to eliminate duplicates Z: 10 12.019 1.974 0.290 0.715 0.889 0.333 N 1.457 10 residues pruned to eliminate duplicates Z: 6 8.219 2.100 0.245 0.744 0.800 0.400 CB 1.412 6 residues pruned to eliminate duplicates Z: 13 9.243 1.757 0.304 0.529 0.833 0.333 CB 1.358 13 residues pruned to eliminate duplicates Z: 7 5.139 1.751 0.163 0.579 0.833 0.500 CB 1.147 7 residues pruned to eliminate duplicates Z: 7 4.703 1.406 0.415 0.476 1.000 0.500 CB 0.989 113 residues left after pruning, divided into chains as follows: A: 8 B: 10 C: 8 D: 9 E: 7 F: 14 G: 12 H: 15 I: 9 J: 14 K: 7 CC for partial structure against native data = 8.55 % ------------------------------------------------------------------------------ Global autotracing cycle 24 = 0.300, Contrast = 0.589, Connect. = 0.580 for dens.mod. cycle 1 = 0.300, Contrast = 0.700, Connect. = 0.617 for dens.mod. cycle 2 = 0.300, Contrast = 0.712, Connect. = 0.650 for dens.mod. cycle 3 = 0.300, Contrast = 0.698, Connect. = 0.660 for dens.mod. cycle 4 = 0.300, Contrast = 0.688, Connect. = 0.668 for dens.mod. cycle 5 = 0.300, Contrast = 0.680, Connect. = 0.672 for dens.mod. cycle 6 = 0.300, Contrast = 0.674, Connect. = 0.677 for dens.mod. cycle 7 = 0.300, Contrast = 0.669, Connect. = 0.679 for dens.mod. cycle 8 = 0.300, Contrast = 0.663, Connect. = 0.681 for dens.mod. cycle 9 = 0.300, Contrast = 0.660, Connect. = 0.682 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1614 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 298 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 15.404 2.173 0.283 0.848 0.909 0.818 CB 1.360 B: 14 24.070 2.182 0.581 0.881 0.923 0.538 CB 1.518 12 residues pruned to eliminate duplicates C: 8 11.629 2.221 0.588 0.910 1.000 1.000 CB 0.884 D: 9 4.720 1.752 0.841 0.258 0.750 0.375 N 0.910 E: 10 11.401 1.861 0.416 0.894 1.000 0.889 CB 1.035 F: 9 17.433 2.102 0.815 0.876 1.000 0.625 CB 1.174 9 residues pruned to eliminate duplicates G: 9 9.290 1.804 0.459 0.721 0.875 0.625 O 1.168 H: 6 4.698 1.847 1.093 0.274 0.600 0.400 CB 1.171 I: 6 5.688 2.056 0.545 0.167 0.800 0.600 CB 1.500 J: 6 4.987 1.968 0.301 0.472 0.800 0.400 N 1.120 K: 11 20.624 2.201 0.841 0.637 0.900 0.700 CB 1.572 L: 8 3.416 1.608 0.307 0.368 0.571 0.286 CB 1.239 M: 7 2.001 1.462 0.460 0.150 0.667 0.500 CB 0.884 N: 7 5.005 1.681 0.648 0.701 0.833 0.500 CB 0.737 6 residues pruned to eliminate duplicates O: 9 5.391 1.910 0.338 0.442 0.750 0.500 N 1.055 7 residues pruned to eliminate duplicates P: 9 5.969 1.798 0.294 0.351 1.000 0.375 CB 1.066 Q: 8 5.154 1.575 0.716 0.650 0.857 0.714 CB 0.731 R: 8 2.666 2.191 0.177 0.177 0.429 0.429 O 1.346 S: 9 12.581 2.250 0.286 0.591 0.875 0.625 CB 1.610 9 residues pruned to eliminate duplicates T: 7 5.608 1.631 0.491 0.579 0.833 0.500 CB 1.047 U: 9 2.887 1.693 0.014 0.280 0.625 0.375 N 1.219 V: 8 7.319 1.788 0.454 0.887 1.000 0.857 CB 0.767 W: 7 4.395 1.572 0.004 0.684 0.833 0.500 CB 1.152 X: 6 6.190 1.659 0.641 0.387 1.000 0.600 N 1.147 6 residues pruned to eliminate duplicates Y: 10 2.901 1.272 0.373 0.286 0.778 0.222 CB 0.906 Z: 6 3.300 1.381 0.642 0.425 0.600 0.400 O 1.173 Z: 6 13.692 2.028 1.187 0.604 1.000 0.800 CB 1.251 6 residues pruned to eliminate duplicates 6 1.321 1.296 0.425 0.289 0.600 0.400 O 0.676 ? Z: 6 2.485 1.037 0.252 0.784 1.000 1.000 CB 0.667 Z: 13 7.079 1.602 0.209 0.559 0.833 0.667 CB 1.196 19 residues pruned to eliminate duplicates Z: 10 8.988 1.608 0.988 0.414 0.778 0.333 O 1.319 Z: 7 2.608 1.255 0.099 0.296 1.000 0.500 CB 0.970 Z: 6 2.690 2.144 0.264 0.100 0.800 0.400 CB 0.924 Z: 6 3.134 1.882 0.199 0.153 0.800 0.200 CB 1.189 Z: 6 4.201 1.691 -0.114 0.603 1.000 0.400 CB 1.137 Z: 9 2.261 1.623 0.325 0.254 0.375 0.250 N 1.315 Z: 6 2.973 1.951 0.368 0.178 0.800 0.400 CB 0.919 Z: 8 2.704 1.468 0.048 0.401 0.857 0.286 CB 0.860 Z: 6 5.006 1.596 0.651 0.771 0.600 0.400 N 1.114 Z: 6 10.993 2.365 0.747 0.651 0.800 0.800 CB 1.291 6 residues pruned to eliminate duplicates Z: 6 7.698 2.205 0.839 0.409 0.800 0.800 CB 1.167 6 residues pruned to eliminate duplicates Z: 6 4.136 1.712 0.291 0.634 0.800 0.200 CB 0.923 Z: 10 4.830 1.353 0.432 0.349 0.889 0.333 N 1.100 Z: 6 2.895 2.064 0.294 0.213 0.600 0.400 CB 1.132 7 1.765 1.217 0.431 0.334 0.667 0.333 N 0.744 ? Z: 8 3.490 1.448 0.402 0.470 0.571 0.286 CB 1.173 Z: 6 3.088 1.522 0.586 0.452 0.600 0.600 CB 1.001 6 residues pruned to eliminate duplicates Z: 6 3.775 1.293 0.595 0.641 1.000 0.400 CB 0.718 Z: 7 3.211 1.742 0.331 0.288 0.667 0.667 N 1.077 Z: 10 4.046 1.946 0.479 0.309 0.556 0.111 N 1.042 10 residues pruned to eliminate duplicates 7 1.799 1.084 0.340 0.283 0.833 0.500 N 0.776 ? Z: 6 2.292 1.765 0.388 0.298 0.800 0.600 N 0.656 Z: 8 2.324 1.511 0.224 0.287 0.714 0.429 CB 0.845 Z: 7 7.925 1.928 0.211 0.648 0.833 0.833 N 1.449 Z: 8 5.491 1.997 0.368 0.400 0.714 0.143 N 1.181 5 residues pruned to eliminate duplicates Using tripeptides from previous cycle as seeds Z: 8 6.098 1.764 0.158 0.511 0.857 0.571 CB 1.302 Z: 6 5.432 1.156 0.945 0.691 1.000 0.400 CB 0.907 Z: 6 5.735 1.417 0.986 0.535 0.800 0.400 CB 1.100 5 residues pruned to eliminate duplicates Z: 6 9.306 2.156 0.458 0.698 0.800 0.600 O 1.381 6 residues pruned to eliminate duplicates Z: 6 8.416 2.207 0.526 0.545 0.800 0.600 CB 1.336 6 residues pruned to eliminate duplicates Z: 7 8.603 2.156 0.134 0.459 0.833 0.500 N 1.798 8 residues pruned to eliminate duplicates Z: 7 18.943 1.818 1.366 0.797 1.000 0.667 CB 1.386 6 residues pruned to eliminate duplicates Z: 6 15.762 1.732 1.391 0.834 1.000 1.000 N 1.275 6 residues pruned to eliminate duplicates Z: 6 3.358 1.453 0.825 0.665 0.600 0.600 CB 0.810 6 residues pruned to eliminate duplicates Z: 6 6.510 1.621 1.014 0.676 1.000 0.800 CB 0.759 6 residues pruned to eliminate duplicates Z: 7 4.448 1.771 0.434 0.417 0.667 0.500 O 1.170 6 residues pruned to eliminate duplicates Z: 6 8.517 1.580 0.440 0.875 1.000 0.200 O 1.218 7 residues pruned to eliminate duplicates Z: 12 13.618 2.189 -0.005 0.768 1.000 0.818 CB 1.487 19 residues pruned to eliminate duplicates Z: 10 20.010 2.518 0.117 0.708 1.000 0.667 CB 1.964 10 residues pruned to eliminate duplicates Z: 9 13.892 2.566 0.030 0.706 0.875 0.125 N 1.762 9 residues pruned to eliminate duplicates Z: 12 12.330 2.253 0.283 0.601 0.818 0.364 N 1.428 12 residues pruned to eliminate duplicates Z: 12 18.658 2.427 0.539 0.649 0.727 0.545 CB 1.803 11 residues pruned to eliminate duplicates Z: 14 24.477 2.241 0.601 0.788 0.923 0.692 CB 1.591 13 residues pruned to eliminate duplicates Z: 9 20.534 2.203 1.340 0.861 0.875 0.500 CB 1.182 8 residues pruned to eliminate duplicates Z: 14 27.110 2.325 0.456 0.865 1.000 0.769 CB 1.628 14 residues pruned to eliminate duplicates Z: 13 19.863 2.283 0.406 0.814 0.833 0.583 CB 1.631 13 residues pruned to eliminate duplicates Z: 18 21.232 2.009 0.641 0.662 0.941 0.647 CB 1.429 18 residues pruned to eliminate duplicates Z: 16 22.452 2.159 0.827 0.639 0.867 0.400 CB 1.489 16 residues pruned to eliminate duplicates Z: 11 14.333 2.292 0.592 0.610 0.700 0.400 N 1.599 11 residues pruned to eliminate duplicates Z: 8 3.640 1.852 0.374 0.198 0.571 0.429 N 1.356 Z: 8 5.072 1.762 0.197 0.772 0.857 0.857 CB 0.834 6 residues pruned to eliminate duplicates Z: 8 4.429 1.766 -0.047 0.694 0.857 0.714 CB 0.971 15 residues pruned to eliminate duplicates Z: 6 5.129 1.858 0.339 0.718 0.800 0.600 CB 0.946 6 residues pruned to eliminate duplicates Z: 8 10.861 1.855 0.677 0.677 0.714 0.429 CB 1.571 6 residues pruned to eliminate duplicates Z: 8 10.666 1.891 0.512 0.709 0.714 0.571 CB 1.633 8 residues pruned to eliminate duplicates Z: 8 17.102 1.950 0.614 0.777 1.000 0.714 CB 1.609 11 residues pruned to eliminate duplicates Z: 7 3.333 1.796 0.708 0.556 0.667 0.333 CB 0.630 7 residues pruned to eliminate duplicates Z: 7 3.851 1.612 0.228 0.272 0.833 0.333 N 1.234 Z: 6 4.782 1.763 -0.055 0.781 1.000 0.400 CB 1.002 Z: 7 4.593 1.582 0.324 0.657 0.667 0.333 N 1.161 Z: 7 7.551 1.610 0.374 0.843 0.833 0.667 O 1.245 Z: 9 7.544 1.416 0.578 0.886 0.875 0.625 CB 0.984 9 residues pruned to eliminate duplicates Z: 6 3.246 1.578 0.634 0.599 1.000 0.400 CB 0.512 6 residues pruned to eliminate duplicates Z: 8 5.494 1.655 0.417 0.423 0.857 0.286 CB 1.119 Z: 9 13.594 2.012 0.257 0.852 1.000 0.875 O 1.405 8 residues pruned to eliminate duplicates Z: 8 16.733 2.141 0.585 0.802 0.857 0.714 O 1.670 9 residues pruned to eliminate duplicates Z: 7 10.390 2.166 0.321 0.768 0.833 0.833 CB 1.403 7 residues pruned to eliminate duplicates Z: 8 17.133 2.262 0.449 0.883 0.857 0.714 CB 1.667 9 residues pruned to eliminate duplicates Z: 7 12.494 2.134 0.498 0.761 1.000 0.500 N 1.266 7 residues pruned to eliminate duplicates Z: 10 19.391 1.993 0.686 0.900 1.000 0.889 CB 1.374 9 residues pruned to eliminate duplicates Z: 9 20.475 2.193 0.751 0.886 1.000 0.875 CB 1.360 10 residues pruned to eliminate duplicates Z: 7 2.754 1.472 0.172 0.452 0.667 0.000 O 1.026 Z: 9 5.902 1.693 0.347 0.702 0.750 0.375 O 1.014 6 residues pruned to eliminate duplicates Z: 12 8.380 1.684 0.328 0.769 0.818 0.545 O 1.088 19 residues pruned to eliminate duplicates Z: 11 7.641 1.623 0.326 0.679 0.900 0.600 O 1.058 11 residues pruned to eliminate duplicates Z: 8 5.892 1.770 0.432 0.497 0.714 0.429 N 1.234 8 residues pruned to eliminate duplicates Z: 6 3.695 1.719 0.474 0.569 0.600 0.200 N 1.017 6 residues pruned to eliminate duplicates Z: 9 6.319 1.877 0.704 0.382 0.625 0.375 CB 1.268 9 residues pruned to eliminate duplicates Z: 10 5.839 1.923 0.314 0.422 0.778 0.667 CB 1.074 10 residues pruned to eliminate duplicates Z: 10 6.475 1.943 0.314 0.390 0.778 0.556 CB 1.222 10 residues pruned to eliminate duplicates 6 1.510 1.321 0.115 0.173 0.800 0.400 CB 0.853 ? Z: 11 4.051 1.454 0.058 0.313 0.900 0.200 O 1.138 118 residues left after pruning, divided into chains as follows: A: 10 B: 8 C: 8 D: 8 E: 7 F: 10 G: 6 H: 14 I: 8 J: 7 K: 9 L: 12 M: 11 CC for partial structure against native data = 9.97 % ------------------------------------------------------------------------------ Global autotracing cycle 25 = 0.300, Contrast = 0.583, Connect. = 0.585 for dens.mod. cycle 1 = 0.300, Contrast = 0.695, Connect. = 0.620 for dens.mod. cycle 2 = 0.300, Contrast = 0.716, Connect. = 0.654 for dens.mod. cycle 3 = 0.300, Contrast = 0.702, Connect. = 0.664 for dens.mod. cycle 4 = 0.300, Contrast = 0.693, Connect. = 0.671 for dens.mod. cycle 5 = 0.300, Contrast = 0.684, Connect. = 0.675 for dens.mod. cycle 6 = 0.300, Contrast = 0.678, Connect. = 0.680 for dens.mod. cycle 7 = 0.300, Contrast = 0.672, Connect. = 0.682 for dens.mod. cycle 8 = 0.300, Contrast = 0.668, Connect. = 0.683 for dens.mod. cycle 9 = 0.300, Contrast = 0.664, Connect. = 0.684 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1596 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 315 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 8.836 2.113 0.148 0.820 0.750 0.500 CB 1.301 B: 7 5.533 1.643 0.509 0.705 0.833 0.500 O 0.907 C: 13 13.191 2.001 0.028 0.871 0.917 0.667 CB 1.474 10 residues pruned to eliminate duplicates D: 10 16.241 2.410 0.243 0.799 0.889 0.778 CB 1.565 E: 6 8.206 2.010 0.461 0.393 1.000 0.600 N 1.399 F: 14 17.286 2.034 0.416 0.767 0.846 0.538 CB 1.553 10 residues pruned to eliminate duplicates G: 8 4.283 1.406 0.607 0.587 0.714 0.571 CB 0.923 H: 8 3.834 1.491 0.644 0.209 0.714 0.429 O 1.167 I: 7 10.621 2.098 0.999 0.660 0.667 0.500 CB 1.338 7 residues pruned to eliminate duplicates J: 10 10.804 1.996 0.569 0.776 0.889 0.667 CB 1.014 6 1.836 1.587 0.099 0.276 0.600 0.400 O 1.011 ? K: 9 5.638 1.992 0.812 0.363 0.500 0.125 N 1.280 L: 6 3.703 1.837 0.048 0.385 0.800 0.600 CB 1.216 M: 7 5.553 1.688 0.198 0.569 0.833 0.667 O 1.258 N: 11 13.294 2.276 0.304 0.698 0.800 0.600 CB 1.478 11 residues pruned to eliminate duplicates O: 7 6.462 2.034 0.075 0.516 0.833 0.500 CB 1.425 P: 8 10.186 1.581 1.125 0.806 1.000 0.857 O 0.878 Q: 8 10.804 2.566 0.223 0.743 0.571 0.429 N 1.832 8 residues pruned to eliminate duplicates R: 8 4.767 1.606 0.278 0.486 0.714 0.143 N 1.246 S: 7 7.531 1.897 0.557 0.393 0.833 0.333 N 1.399 T: 6 2.348 1.462 -0.114 0.547 0.800 0.800 CB 0.968 U: 8 2.552 1.316 0.287 0.420 0.571 0.286 CB 1.083 V: 6 2.596 1.654 0.099 0.411 0.800 0.600 N 0.877 W: 6 3.971 1.826 -0.014 0.285 0.800 0.600 CB 1.570 X: 8 2.780 1.327 0.549 0.224 0.714 0.286 O 0.988 7 1.339 1.389 1.092 0.086 0.500 0.333 CB 0.642 ? Y: 11 7.456 1.811 0.434 0.388 0.800 0.400 CB 1.279 Z: 7 3.100 1.732 0.570 0.464 0.500 0.500 CB 0.965 Z: 7 2.148 1.516 0.354 0.306 0.667 0.500 N 0.796 Z: 7 2.121 1.526 0.265 0.283 0.667 0.500 CA 0.860 Z: 9 5.108 1.617 0.561 0.303 0.750 0.625 CB 1.189 8 residues pruned to eliminate duplicates Z: 7 2.462 1.783 0.239 0.102 0.667 0.333 CB 1.133 Z: 10 4.491 1.592 0.550 0.270 0.667 0.556 CB 1.181 Z: 6 3.668 1.530 -0.259 0.813 1.000 0.800 N 1.103 Z: 8 10.746 1.910 0.801 0.860 0.857 0.857 CB 1.014 4 residues pruned to eliminate duplicates Z: 6 2.412 1.878 0.424 0.238 0.600 0.600 CB 0.912 Z: 10 5.123 1.873 0.372 0.258 0.667 0.333 N 1.316 Z: 6 6.361 2.224 0.555 0.523 0.600 0.400 CB 1.339 Z: 14 10.665 1.809 0.300 0.653 0.923 0.615 CB 1.181 13 residues pruned to eliminate duplicates 6 1.093 1.177 0.131 0.295 0.600 0.400 CB 0.769 ? Z: 7 7.119 1.910 0.545 0.689 0.833 0.500 N 0.995 Z: 10 17.649 2.319 0.359 0.825 0.889 0.667 O 1.585 10 residues pruned to eliminate duplicates Z: 7 2.953 1.507 0.411 0.222 0.667 0.500 N 1.178 Z: 8 2.290 1.311 0.583 0.313 0.571 0.286 O 0.898 Z: 9 6.396 1.763 0.660 0.858 1.000 1.000 CB 0.569 Z: 18 7.414 1.944 0.226 0.397 0.765 0.588 CB 1.099 18 residues pruned to eliminate duplicates Z: 7 3.085 1.587 0.097 0.432 1.000 0.833 CB 0.776 5 residues pruned to eliminate duplicates Z: 8 2.414 1.221 0.740 0.294 0.714 0.571 N 0.757 6 1.619 1.346 -0.160 0.294 0.800 0.600 N 1.009 ? Z: 7 2.331 1.705 1.059 0.083 0.500 0.500 CB 0.929 6 1.258 1.074 0.319 0.404 0.800 0.600 CB 0.549 ? Z: 7 2.525 1.291 0.586 0.250 0.667 0.333 O 1.007 Z: 7 4.278 1.546 0.729 0.359 0.667 0.500 N 1.141 Z: 7 2.725 1.523 0.234 0.378 0.833 0.500 CB 0.809 Z: 6 4.723 1.820 0.142 0.371 0.800 0.200 N 1.458 Z: 11 3.772 1.637 0.459 0.431 0.600 0.300 CB 0.894 11 residues pruned to eliminate duplicates 6 1.989 1.428 0.757 0.307 0.600 0.400 CB 0.733 ? Z: 6 2.591 1.294 0.234 0.297 0.800 0.400 N 1.139 Z: 6 6.069 1.904 0.788 0.343 0.800 0.400 CB 1.183 6 1.812 1.501 0.210 0.368 0.600 0.400 N 0.857 ? Z: 7 3.608 1.796 0.562 0.246 0.500 0.500 CB 1.407 Using tripeptides from previous cycle as seeds Z: 7 3.811 1.485 -0.031 0.777 1.000 0.333 CB 0.847 Z: 7 3.279 1.438 0.332 0.802 1.000 0.500 CB 0.537 7 residues pruned to eliminate duplicates Z: 8 3.607 1.538 0.549 0.390 0.857 0.571 CB 0.750 8 residues pruned to eliminate duplicates Z: 6 4.614 1.605 0.338 0.695 1.000 0.600 CB 0.804 6 residues pruned to eliminate duplicates Z: 8 9.122 1.841 0.550 0.579 0.857 0.571 CB 1.306 Z: 6 14.555 1.864 1.073 0.778 1.000 0.600 CB 1.318 5 residues pruned to eliminate duplicates Z: 7 15.766 1.890 1.186 0.786 1.000 0.833 N 1.212 17 residues pruned to eliminate duplicates Z: 7 13.751 1.968 0.994 0.724 1.000 0.500 CB 1.169 7 residues pruned to eliminate duplicates Z: 7 17.008 1.773 1.364 0.827 1.000 1.000 CB 1.248 6 residues pruned to eliminate duplicates Z: 12 14.294 2.270 0.313 0.787 0.727 0.636 N 1.545 12 residues pruned to eliminate duplicates Z: 9 15.984 2.479 0.366 0.696 0.875 0.375 N 1.595 9 residues pruned to eliminate duplicates Z: 10 8.452 2.335 0.087 0.664 0.778 0.111 N 1.226 10 residues pruned to eliminate duplicates Z: 11 15.393 2.283 0.333 0.485 0.900 0.300 CB 1.805 11 residues pruned to eliminate duplicates Z: 13 18.663 2.271 0.482 0.677 0.833 0.583 CB 1.632 23 residues pruned to eliminate duplicates Z: 11 24.771 2.282 0.478 0.805 1.000 0.500 CB 1.779 13 residues pruned to eliminate duplicates Z: 6 12.974 2.018 0.994 0.786 1.000 0.800 CB 1.121 6 residues pruned to eliminate duplicates Z: 16 19.014 2.139 0.469 0.632 0.867 0.467 N 1.592 16 residues pruned to eliminate duplicates Z: 11 18.988 2.125 0.923 0.710 0.800 0.500 CB 1.518 14 residues pruned to eliminate duplicates Z: 12 21.743 2.194 0.635 0.752 0.909 0.727 O 1.606 12 residues pruned to eliminate duplicates Z: 14 26.073 2.274 0.479 0.816 0.923 0.538 N 1.771 14 residues pruned to eliminate duplicates Z: 11 14.913 2.196 0.571 0.778 0.700 0.400 N 1.529 11 residues pruned to eliminate duplicates Z: 6 7.780 2.044 0.557 0.464 0.800 0.200 N 1.417 6 residues pruned to eliminate duplicates Z: 7 11.001 2.054 0.624 0.665 0.833 0.833 CB 1.387 7 residues pruned to eliminate duplicates Z: 6 22.828 2.183 0.881 0.823 1.000 0.800 O 1.880 7 residues pruned to eliminate duplicates Z: 9 15.784 1.955 1.178 0.746 0.875 0.500 CB 1.202 8 residues pruned to eliminate duplicates Z: 7 20.774 2.035 1.066 0.847 1.000 0.667 O 1.497 7 residues pruned to eliminate duplicates Z: 7 21.931 2.223 1.020 0.776 1.000 0.333 N 1.562 7 residues pruned to eliminate duplicates Z: 8 6.218 1.587 0.180 0.775 0.857 0.714 N 1.148 Z: 7 9.257 1.613 0.915 0.875 0.833 0.500 CB 1.069 Z: 8 6.953 1.572 0.555 0.822 1.000 0.714 CB 0.814 14 residues pruned to eliminate duplicates Z: 9 15.034 2.132 0.311 0.858 0.875 0.875 CB 1.600 7 residues pruned to eliminate duplicates Z: 8 14.093 2.207 0.330 0.729 0.857 0.714 CB 1.723 8 residues pruned to eliminate duplicates Z: 7 10.336 2.277 0.475 0.518 0.833 0.667 CB 1.482 7 residues pruned to eliminate duplicates Z: 6 7.962 2.247 0.190 0.481 1.000 0.400 CB 1.357 11 residues pruned to eliminate duplicates Z: 8 21.174 2.220 0.572 0.819 1.000 0.571 CB 1.739 11 residues pruned to eliminate duplicates Z: 10 20.430 1.979 0.732 0.904 1.000 0.889 CB 1.415 8 residues pruned to eliminate duplicates Z: 8 12.193 2.142 0.809 0.812 0.714 0.429 CB 1.270 8 residues pruned to eliminate duplicates Z: 6 4.632 1.615 0.150 0.684 0.800 0.400 O 1.178 Z: 10 7.605 1.727 0.279 0.728 0.778 0.444 O 1.201 6 residues pruned to eliminate duplicates Z: 11 10.464 1.646 0.776 0.775 0.900 0.600 O 0.986 9 residues pruned to eliminate duplicates Z: 7 6.801 1.869 0.009 0.783 0.833 0.667 O 1.377 7 residues pruned to eliminate duplicates Z: 10 3.494 1.967 -0.005 0.337 0.667 0.444 CB 1.066 10 residues pruned to eliminate duplicates Z: 10 5.313 2.000 0.327 0.405 0.667 0.333 CB 1.106 10 residues pruned to eliminate duplicates Z: 10 8.891 1.681 0.609 0.823 0.778 0.667 CB 1.065 10 residues pruned to eliminate duplicates 102 residues left after pruning, divided into chains as follows: A: 7 B: 8 C: 6 D: 6 E: 7 F: 14 G: 10 H: 9 I: 10 J: 16 K: 9 CC for partial structure against native data = 9.76 % ------------------------------------------------------------------------------ Global autotracing cycle 26 = 0.300, Contrast = 0.557, Connect. = 0.578 for dens.mod. cycle 1 = 0.300, Contrast = 0.658, Connect. = 0.620 for dens.mod. cycle 2 = 0.300, Contrast = 0.689, Connect. = 0.656 for dens.mod. cycle 3 = 0.300, Contrast = 0.682, Connect. = 0.665 for dens.mod. cycle 4 = 0.300, Contrast = 0.677, Connect. = 0.672 for dens.mod. cycle 5 = 0.300, Contrast = 0.673, Connect. = 0.677 for dens.mod. cycle 6 = 0.300, Contrast = 0.669, Connect. = 0.680 for dens.mod. cycle 7 = 0.300, Contrast = 0.666, Connect. = 0.683 for dens.mod. cycle 8 = 0.300, Contrast = 0.663, Connect. = 0.685 for dens.mod. cycle 9 = 0.300, Contrast = 0.661, Connect. = 0.686 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1618 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 296 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 10 14.733 2.350 0.350 0.664 0.778 0.444 CB 1.709 B: 9 3.729 2.157 -0.320 0.670 0.625 0.375 CB 1.230 C: 10 13.576 2.129 0.609 0.863 1.000 0.889 CB 0.969 10 residues pruned to eliminate duplicates D: 11 12.681 1.931 0.160 0.911 1.000 1.000 CB 1.269 E: 6 4.805 1.890 0.614 0.625 0.800 0.800 CB 0.783 F: 9 5.252 1.680 0.256 0.390 0.875 0.625 CB 1.130 G: 12 8.955 1.683 1.215 0.318 0.727 0.455 N 1.218 H: 8 10.328 2.273 0.102 0.838 0.857 0.857 CB 1.358 I: 6 4.267 1.788 0.149 0.761 1.000 1.000 O 0.737 J: 11 16.914 2.179 0.745 0.725 0.800 0.600 CB 1.435 K: 7 5.023 1.450 0.810 0.510 0.833 0.667 N 0.928 L: 9 7.506 1.666 1.253 0.271 0.625 0.250 O 1.467 M: 7 12.399 2.094 0.758 0.813 1.000 0.667 CB 1.047 24 residues pruned to eliminate duplicates N: 8 5.828 1.905 0.704 0.347 0.571 0.286 O 1.402 O: 7 5.962 1.856 0.968 0.239 0.667 0.333 CB 1.352 P: 8 8.832 2.317 0.205 0.548 0.857 0.286 CB 1.331 6 residues pruned to eliminate duplicates Q: 7 4.706 1.588 0.255 0.521 0.833 0.500 CB 1.134 R: 9 11.952 1.792 1.056 0.877 1.000 0.750 CB 0.833 6 1.147 1.268 0.225 0.344 0.600 0.400 O 0.652 ? S: 7 8.035 2.315 0.030 0.875 1.000 1.000 CB 1.001 T: 15 13.586 2.130 0.447 0.685 0.714 0.714 CB 1.392 28 residues pruned to eliminate duplicates U: 7 2.290 1.527 0.770 0.108 0.500 0.333 O 1.138 V: 10 6.126 1.783 0.233 0.413 0.889 0.556 CB 1.146 7 1.517 1.436 0.834 0.167 0.667 0.333 N 0.529 ? W: 12 4.945 1.673 0.483 0.350 0.636 0.636 CB 1.112 X: 10 8.535 2.275 0.287 0.322 0.889 0.778 CB 1.329 Y: 9 11.724 2.338 0.113 0.731 1.000 0.625 CB 1.294 Z: 14 5.484 1.588 0.262 0.396 0.846 0.385 CB 1.001 Z: 8 3.619 1.385 0.472 0.209 0.857 0.571 N 1.104 Z: 10 8.143 1.864 0.309 0.634 0.889 0.889 CB 1.104 10 residues pruned to eliminate duplicates Z: 6 4.450 1.439 0.802 0.773 1.000 0.600 CB 0.603 Z: 8 2.331 1.484 0.105 0.208 0.714 0.429 N 1.063 Z: 7 3.667 1.537 0.617 0.298 0.667 0.333 CB 1.132 Z: 8 3.272 1.386 0.577 0.369 0.714 0.429 CB 0.912 Z: 6 5.269 1.956 0.473 0.342 0.800 0.200 CB 1.214 6 residues pruned to eliminate duplicates Z: 8 9.723 2.179 0.087 0.848 1.000 1.000 CB 1.152 12 residues pruned to eliminate duplicates Z: 8 2.442 1.673 0.759 0.610 0.714 0.286 CB 0.395 Z: 12 6.384 1.618 0.515 0.271 0.818 0.273 N 1.246 Z: 7 6.177 2.059 0.758 0.842 0.833 0.667 CB 0.623 Z: 14 9.757 2.035 0.232 0.517 0.923 0.692 CB 1.150 33 residues pruned to eliminate duplicates Z: 7 6.626 1.950 0.126 0.766 0.833 0.833 CB 1.168 Z: 7 4.325 1.904 0.962 0.162 0.667 0.500 N 1.071 Z: 7 4.684 1.559 0.734 0.380 1.000 0.500 N 0.804 Z: 6 2.921 1.611 0.544 0.480 0.600 0.400 CB 0.894 Using tripeptides from previous cycle as seeds Z: 9 3.273 1.772 0.165 0.267 0.625 0.250 CB 1.170 9 residues pruned to eliminate duplicates Z: 8 2.955 1.725 0.007 0.307 0.714 0.143 CB 1.116 8 residues pruned to eliminate duplicates Z: 8 4.156 1.733 0.430 0.328 0.714 0.286 CB 1.072 8 residues pruned to eliminate duplicates Z: 13 5.516 1.699 0.172 0.376 0.833 0.333 CB 1.096 12 residues pruned to eliminate duplicates Z: 6 4.394 1.436 0.668 0.317 0.800 0.400 O 1.256 5 residues pruned to eliminate duplicates Z: 7 7.475 1.840 0.419 0.670 1.000 0.500 CB 0.998 Z: 8 4.858 1.770 0.180 0.702 0.857 0.429 CB 0.853 8 residues pruned to eliminate duplicates Z: 6 6.801 1.934 0.168 0.736 1.000 0.400 CB 1.089 6 residues pruned to eliminate duplicates Z: 7 4.112 1.830 0.039 0.779 0.833 0.667 CB 0.828 7 residues pruned to eliminate duplicates Z: 9 14.615 2.621 0.099 0.720 0.875 0.625 N 1.681 9 residues pruned to eliminate duplicates Z: 10 11.993 2.367 0.415 0.657 0.556 0.556 N 1.857 22 residues pruned to eliminate duplicates Z: 14 17.797 2.254 0.151 0.724 0.923 0.769 CB 1.684 8 residues pruned to eliminate duplicates Z: 15 24.651 2.285 0.535 0.770 0.857 0.643 CB 1.726 15 residues pruned to eliminate duplicates Z: 7 10.500 2.419 0.918 0.618 0.667 0.167 CB 1.239 7 residues pruned to eliminate duplicates Z: 16 13.034 2.073 0.652 0.487 0.800 0.400 CB 1.244 16 residues pruned to eliminate duplicates Z: 14 13.325 2.300 0.971 0.547 0.615 0.462 CB 1.265 14 residues pruned to eliminate duplicates Z: 16 17.556 2.245 0.733 0.591 0.667 0.533 CB 1.601 16 residues pruned to eliminate duplicates Z: 16 22.422 2.148 0.705 0.714 0.933 0.667 CB 1.395 16 residues pruned to eliminate duplicates Z: 16 21.842 2.212 0.593 0.668 0.933 0.600 CB 1.468 16 residues pruned to eliminate duplicates Z: 14 23.087 2.330 0.759 0.742 0.846 0.308 CB 1.486 15 residues pruned to eliminate duplicates Z: 14 20.767 2.376 0.478 0.756 0.769 0.615 CB 1.698 13 residues pruned to eliminate duplicates Z: 11 17.189 1.976 0.724 0.843 1.000 0.800 CB 1.188 Z: 10 14.869 2.084 0.740 0.819 0.889 0.667 CB 1.166 10 residues pruned to eliminate duplicates Z: 7 4.853 2.066 0.955 0.391 0.500 0.167 CB 1.101 7 residues pruned to eliminate duplicates Z: 8 7.849 2.140 0.661 0.559 0.571 0.429 CB 1.379 8 residues pruned to eliminate duplicates Z: 9 8.658 2.115 0.436 0.568 0.750 0.500 CB 1.258 9 residues pruned to eliminate duplicates Z: 10 10.330 1.877 0.864 0.642 0.778 0.444 CB 1.109 10 residues pruned to eliminate duplicates Z: 10 12.691 2.104 0.607 0.669 0.889 0.333 CB 1.204 10 residues pruned to eliminate duplicates Z: 9 18.945 2.058 1.124 0.786 1.000 0.625 CB 1.191 11 residues pruned to eliminate duplicates Z: 9 7.969 1.839 0.073 0.901 1.000 0.875 CB 1.019 Z: 7 10.162 1.985 0.323 0.884 1.000 1.000 CB 1.141 7 residues pruned to eliminate duplicates Z: 7 7.080 2.005 0.331 0.867 0.833 0.833 CB 0.951 7 residues pruned to eliminate duplicates Z: 6 9.908 2.048 0.654 0.846 1.000 0.800 CB 0.971 6 residues pruned to eliminate duplicates Z: 8 9.032 1.842 0.809 0.820 0.714 0.571 CB 1.087 8 residues pruned to eliminate duplicates Z: 7 8.476 2.192 0.206 0.798 1.000 0.500 CB 1.008 7 residues pruned to eliminate duplicates Z: 10 15.283 2.175 0.552 0.829 0.889 0.667 CB 1.278 10 residues pruned to eliminate duplicates Z: 9 9.032 1.860 0.385 0.716 0.750 0.625 N 1.359 9 residues pruned to eliminate duplicates Z: 11 15.633 2.015 0.421 0.862 0.900 0.700 CB 1.409 9 residues pruned to eliminate duplicates Z: 10 19.414 2.134 0.536 0.905 1.000 0.778 CB 1.406 11 residues pruned to eliminate duplicates Z: 11 14.713 2.008 0.356 0.871 0.900 0.800 CB 1.384 11 residues pruned to eliminate duplicates Z: 10 21.164 2.159 0.678 0.850 1.000 0.667 CB 1.443 10 residues pruned to eliminate duplicates Z: 8 16.598 2.225 0.643 0.863 0.857 0.571 CB 1.469 8 residues pruned to eliminate duplicates Z: 6 3.376 1.406 0.775 0.517 0.600 0.200 O 0.992 Z: 12 10.163 1.717 0.619 0.791 0.818 0.455 O 1.044 5 residues pruned to eliminate duplicates Z: 14 8.158 1.553 0.510 0.764 0.769 0.692 O 0.992 14 residues pruned to eliminate duplicates Z: 14 10.454 1.558 0.541 0.761 1.000 0.692 O 0.957 12 residues pruned to eliminate duplicates Z: 10 5.261 1.455 0.323 0.701 0.889 0.444 O 0.853 10 residues pruned to eliminate duplicates Z: 8 4.943 2.029 0.081 0.417 0.857 0.429 CB 1.084 8 residues pruned to eliminate duplicates Z: 11 7.014 1.703 0.373 0.447 0.900 0.600 CB 1.113 11 residues pruned to eliminate duplicates Z: 9 9.236 2.028 0.520 0.436 0.875 0.625 CB 1.294 12 residues pruned to eliminate duplicates Z: 8 8.050 1.776 0.272 0.738 0.857 0.571 CB 1.270 7 residues pruned to eliminate duplicates Z: 8 25.981 2.286 0.841 0.888 1.000 0.857 CB 1.681 8 residues pruned to eliminate duplicates Z: 8 23.363 2.288 0.647 0.866 1.000 1.000 CB 1.716 9 residues pruned to eliminate duplicates Z: 7 21.084 2.170 1.018 0.825 1.000 0.833 CB 1.483 7 residues pruned to eliminate duplicates Z: 9 16.863 2.132 0.783 0.759 1.000 0.875 CB 1.245 9 residues pruned to eliminate duplicates Z: 9 15.142 2.094 0.875 0.772 0.875 0.500 CB 1.225 9 residues pruned to eliminate duplicates Z: 8 7.584 1.752 0.745 0.429 0.857 0.286 CB 1.178 8 residues pruned to eliminate duplicates Z: 9 10.981 1.983 1.173 0.479 0.625 0.500 CB 1.472 9 residues pruned to eliminate duplicates 113 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 6 D: 11 E: 8 F: 7 G: 14 H: 9 I: 9 J: 12 K: 13 L: 8 CC for partial structure against native data = 8.64 % ------------------------------------------------------------------------------ Global autotracing cycle 27 = 0.300, Contrast = 0.612, Connect. = 0.587 for dens.mod. cycle 1 = 0.300, Contrast = 0.724, Connect. = 0.624 for dens.mod. cycle 2 = 0.300, Contrast = 0.735, Connect. = 0.656 for dens.mod. cycle 3 = 0.300, Contrast = 0.717, Connect. = 0.666 for dens.mod. cycle 4 = 0.300, Contrast = 0.707, Connect. = 0.672 for dens.mod. cycle 5 = 0.300, Contrast = 0.698, Connect. = 0.676 for dens.mod. cycle 6 = 0.300, Contrast = 0.691, Connect. = 0.680 for dens.mod. cycle 7 = 0.300, Contrast = 0.683, Connect. = 0.682 for dens.mod. cycle 8 = 0.300, Contrast = 0.678, Connect. = 0.684 for dens.mod. cycle 9 = 0.300, Contrast = 0.673, Connect. = 0.686 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1601 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 314 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 15 20.389 2.074 0.493 0.759 0.857 0.357 CB 1.631 B: 9 8.639 2.120 0.412 0.745 0.875 0.500 CB 0.936 C: 14 14.076 2.031 0.180 0.756 0.923 0.615 CB 1.405 14 residues pruned to eliminate duplicates D: 7 8.577 2.145 0.387 0.689 0.833 0.667 CB 1.188 E: 6 6.115 1.861 0.935 0.425 0.800 0.400 N 1.026 F: 7 5.178 2.135 0.285 0.729 0.833 0.667 CB 0.752 7 residues pruned to eliminate duplicates G: 8 7.724 2.069 0.160 0.780 0.857 0.571 CB 1.109 H: 7 5.017 1.851 0.260 0.247 0.833 0.500 CB 1.411 I: 7 8.948 2.200 0.441 0.769 0.833 0.667 CB 1.090 7 residues pruned to eliminate duplicates J: 9 3.467 1.867 0.627 0.381 0.750 0.500 CB 0.611 K: 7 6.635 1.984 0.277 0.765 0.833 0.667 CB 1.015 L: 7 6.156 1.904 0.838 0.803 1.000 0.833 CB 0.551 M: 7 2.078 2.227 0.099 0.083 0.333 0.167 O 1.782 N: 7 13.214 1.725 1.005 0.838 0.833 0.833 N 1.399 O: 8 4.440 1.528 0.025 0.570 0.857 0.429 N 1.168 P: 12 12.276 1.992 0.611 0.740 0.727 0.545 CB 1.279 12 residues pruned to eliminate duplicates Q: 8 4.217 1.420 0.989 0.593 0.714 0.571 O 0.723 R: 9 4.659 1.631 0.004 0.641 0.875 0.375 CB 1.008 S: 7 3.309 1.597 0.319 0.694 0.667 0.667 O 0.806 6 1.556 1.514 0.076 0.492 0.800 0.400 CB 0.538 ? T: 6 5.453 1.828 0.203 0.610 0.800 0.600 CB 1.248 6 1.971 0.978 1.047 0.530 0.800 0.600 O 0.534 ? U: 10 12.435 2.282 0.426 0.738 0.667 0.556 CB 1.544 V: 6 3.302 1.707 0.593 0.290 0.600 0.200 N 1.145 W: 8 4.861 1.711 0.224 0.465 0.714 0.571 CB 1.273 X: 6 2.393 1.445 0.114 0.454 0.800 0.400 CB 0.871 Y: 7 2.357 1.528 0.074 0.786 0.833 0.833 CB 0.547 Z: 6 2.784 1.895 -0.458 0.507 1.000 0.400 O 1.204 Z: 11 5.699 1.760 0.749 0.142 0.700 0.300 O 1.303 Z: 7 6.007 1.980 0.559 0.389 0.667 0.333 N 1.340 Z: 6 2.546 1.433 -0.075 0.540 0.800 0.400 N 1.033 Z: 6 5.371 1.732 1.142 0.358 0.600 0.400 N 1.257 Z: 6 4.712 1.773 0.196 0.499 0.800 0.400 CB 1.243 Z: 6 2.984 1.556 0.321 0.349 0.600 0.400 O 1.275 Z: 6 2.769 1.355 0.266 0.439 0.800 0.400 CB 0.961 Z: 7 3.043 1.357 0.270 0.446 0.833 0.333 O 0.914 Z: 8 4.509 1.921 0.216 0.556 0.714 0.286 CB 0.967 Z: 6 4.654 1.159 0.422 0.797 1.000 0.800 N 0.973 Z: 9 6.776 1.477 0.604 0.865 1.000 0.750 CB 0.741 7 1.393 1.285 0.379 0.189 0.500 0.333 N 0.932 ? Using tripeptides from previous cycle as seeds 9 1.667 1.804 0.341 0.243 0.375 0.250 CB 0.875 ? Z: 7 4.136 1.505 0.331 0.502 0.833 0.333 CB 1.010 Z: 6 3.550 1.812 -0.061 0.349 0.800 0.400 CB 1.374 4 residues pruned to eliminate duplicates Z: 7 4.290 1.589 0.104 0.712 0.833 0.833 CB 0.988 Z: 7 5.853 1.641 0.127 0.610 1.000 0.333 N 1.163 7 residues pruned to eliminate duplicates Z: 8 6.272 1.416 1.012 0.674 0.714 0.286 CB 0.993 12 residues pruned to eliminate duplicates Z: 9 6.248 1.284 0.556 0.683 1.000 0.625 CB 0.935 8 residues pruned to eliminate duplicates Z: 8 21.316 2.328 0.640 0.742 0.857 0.571 CA 1.983 Z: 11 13.015 2.376 0.388 0.729 0.800 0.600 N 1.270 11 residues pruned to eliminate duplicates Z: 13 17.879 2.114 0.324 0.794 0.917 0.583 CB 1.555 18 residues pruned to eliminate duplicates Z: 10 9.896 2.250 0.099 0.673 0.778 0.556 N 1.462 10 residues pruned to eliminate duplicates Z: 10 19.122 2.498 0.641 0.584 0.889 0.222 CB 1.613 11 residues pruned to eliminate duplicates Z: 7 17.307 2.390 0.464 0.740 1.000 0.333 CB 1.628 7 residues pruned to eliminate duplicates Z: 7 2.657 1.971 0.655 0.421 0.333 0.167 CB 1.083 7 residues pruned to eliminate duplicates Z: 13 20.499 2.253 0.589 0.698 0.833 0.583 CB 1.657 17 residues pruned to eliminate duplicates Z: 10 14.591 2.039 0.912 0.809 0.778 0.667 CB 1.225 11 residues pruned to eliminate duplicates Z: 17 21.228 2.036 0.686 0.820 0.812 0.750 CB 1.441 14 residues pruned to eliminate duplicates Z: 6 9.690 1.953 0.416 0.824 1.000 0.600 N 1.184 6 residues pruned to eliminate duplicates Z: 13 12.106 2.350 0.281 0.693 0.750 0.500 N 1.297 13 residues pruned to eliminate duplicates Z: 12 6.396 2.076 -0.014 0.413 0.727 0.364 CB 1.419 7 residues pruned to eliminate duplicates Z: 9 14.954 2.249 0.462 0.774 1.000 0.750 CB 1.262 8 residues pruned to eliminate duplicates Z: 6 11.150 2.280 0.258 0.845 1.000 1.000 CB 1.293 6 residues pruned to eliminate duplicates Z: 9 16.631 2.377 0.425 0.715 1.000 0.875 CB 1.429 9 residues pruned to eliminate duplicates Z: 11 18.570 2.149 0.569 0.811 1.000 0.800 CB 1.329 15 residues pruned to eliminate duplicates Z: 10 11.897 2.002 0.602 0.846 0.889 0.556 CB 1.034 10 residues pruned to eliminate duplicates Z: 9 9.367 2.046 0.285 0.711 0.750 0.500 CB 1.386 9 residues pruned to eliminate duplicates Z: 6 5.290 1.723 0.002 0.826 1.000 1.000 CB 1.034 Z: 8 7.926 1.740 0.267 0.895 1.000 1.000 CB 0.974 6 residues pruned to eliminate duplicates Z: 7 9.427 1.826 0.165 0.887 1.000 1.000 CB 1.304 8 residues pruned to eliminate duplicates Z: 8 7.657 1.748 0.186 0.885 1.000 1.000 CB 1.008 7 residues pruned to eliminate duplicates Z: 7 11.896 1.845 0.412 0.892 1.000 0.833 CB 1.339 8 residues pruned to eliminate duplicates Z: 9 6.387 1.680 0.031 0.878 1.000 0.750 CB 0.946 9 residues pruned to eliminate duplicates Z: 9 6.572 1.803 0.149 0.403 1.000 0.500 CB 1.242 Z: 9 7.795 1.922 0.355 0.713 0.875 0.625 CB 0.997 15 residues pruned to eliminate duplicates Z: 7 8.759 2.082 0.196 0.709 1.000 0.667 CB 1.187 7 residues pruned to eliminate duplicates Z: 9 5.557 2.007 0.058 0.545 0.750 0.375 CB 1.180 9 residues pruned to eliminate duplicates Z: 9 7.877 2.056 0.044 0.624 0.875 0.375 CB 1.319 9 residues pruned to eliminate duplicates Z: 9 11.962 2.088 0.486 0.641 0.875 0.625 N 1.365 9 residues pruned to eliminate duplicates Z: 9 10.893 2.037 0.551 0.853 0.875 0.750 CB 1.030 9 residues pruned to eliminate duplicates Z: 10 15.296 1.903 0.499 0.897 1.000 0.778 CB 1.280 9 residues pruned to eliminate duplicates Z: 6 11.692 1.855 1.077 0.873 0.800 0.600 CB 1.236 6 residues pruned to eliminate duplicates Z: 6 12.734 1.888 1.186 0.865 0.800 0.800 CB 1.264 6 residues pruned to eliminate duplicates Z: 6 5.299 1.437 0.518 0.806 1.000 0.600 N 0.832 Z: 12 9.344 1.644 0.321 0.813 0.909 0.727 O 1.087 6 residues pruned to eliminate duplicates Z: 11 11.348 1.766 0.526 0.812 0.900 0.800 O 1.127 11 residues pruned to eliminate duplicates Z: 12 9.576 1.595 0.528 0.837 0.818 0.636 O 1.083 12 residues pruned to eliminate duplicates Z: 10 5.882 1.994 0.157 0.622 0.556 0.333 CB 1.363 10 residues pruned to eliminate duplicates Z: 14 6.358 1.792 0.481 0.381 0.615 0.231 CB 1.226 14 residues pruned to eliminate duplicates Z: 14 7.878 1.709 0.252 0.529 0.846 0.308 O 1.173 14 residues pruned to eliminate duplicates Z: 10 7.754 1.913 0.347 0.379 0.889 0.556 CB 1.285 10 residues pruned to eliminate duplicates Z: 7 11.778 1.872 0.994 0.729 1.000 0.833 CB 1.048 6 residues pruned to eliminate duplicates Z: 7 15.810 1.911 1.042 0.818 1.000 1.000 N 1.255 8 residues pruned to eliminate duplicates Z: 7 15.322 1.726 0.965 0.860 1.000 1.000 N 1.356 6 residues pruned to eliminate duplicates Z: 7 12.992 1.715 0.720 0.836 1.000 1.000 N 1.346 7 residues pruned to eliminate duplicates Z: 8 8.672 1.749 0.456 0.536 1.000 0.714 CB 1.243 8 residues pruned to eliminate duplicates 112 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 6 D: 7 E: 8 F: 11 G: 17 H: 11 I: 7 J: 12 K: 12 L: 8 CC for partial structure against native data = 11.63 % ------------------------------------------------------------------------------ Global autotracing cycle 28 = 0.300, Contrast = 0.622, Connect. = 0.581 for dens.mod. cycle 1 = 0.300, Contrast = 0.718, Connect. = 0.620 for dens.mod. cycle 2 = 0.300, Contrast = 0.735, Connect. = 0.654 for dens.mod. cycle 3 = 0.300, Contrast = 0.713, Connect. = 0.664 for dens.mod. cycle 4 = 0.300, Contrast = 0.703, Connect. = 0.671 for dens.mod. cycle 5 = 0.300, Contrast = 0.693, Connect. = 0.675 for dens.mod. cycle 6 = 0.300, Contrast = 0.685, Connect. = 0.679 for dens.mod. cycle 7 = 0.300, Contrast = 0.678, Connect. = 0.682 for dens.mod. cycle 8 = 0.300, Contrast = 0.673, Connect. = 0.684 for dens.mod. cycle 9 = 0.300, Contrast = 0.668, Connect. = 0.685 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1657 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 323 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 12 9.740 2.077 0.014 0.713 0.909 0.636 CB 1.264 B: 9 10.442 2.321 -0.039 0.804 0.875 0.500 CB 1.451 C: 9 8.104 2.168 0.552 0.540 0.750 0.375 N 1.091 D: 10 11.865 1.952 0.226 0.866 1.000 0.889 CB 1.210 E: 7 8.423 1.961 0.736 0.602 0.833 0.333 CB 1.100 F: 6 5.632 1.870 0.281 0.445 0.800 0.600 CB 1.390 G: 6 3.259 2.029 0.274 0.606 0.400 0.400 N 1.275 H: 8 5.901 1.626 0.638 0.401 0.857 0.429 N 1.084 I: 9 9.031 1.939 0.370 0.902 1.000 1.000 CB 0.857 J: 6 4.786 1.523 0.683 0.430 0.800 0.600 O 1.122 K: 7 9.873 1.789 0.755 0.835 1.000 0.833 CB 0.961 L: 10 12.589 2.375 -0.052 0.867 1.000 0.667 CB 1.364 10 residues pruned to eliminate duplicates M: 8 9.904 1.575 1.206 0.739 0.857 0.571 N 1.015 6 residues pruned to eliminate duplicates N: 8 4.256 1.864 0.038 0.281 0.714 0.286 CB 1.489 8 residues pruned to eliminate duplicates O: 6 10.077 1.767 0.643 0.611 1.000 0.600 CB 1.397 P: 9 12.512 2.034 0.908 0.370 0.875 0.500 CB 1.497 Q: 7 5.768 1.948 -0.262 0.826 1.000 1.000 CB 1.236 7 residues pruned to eliminate duplicates R: 7 3.432 1.571 0.124 0.428 0.833 0.500 CB 1.026 S: 8 2.473 1.425 0.085 0.329 0.714 0.286 O 1.021 T: 6 2.897 1.370 0.454 0.380 0.800 0.600 CB 0.924 U: 6 4.923 1.941 0.405 0.237 0.800 0.600 CB 1.369 V: 7 4.610 1.471 0.778 0.509 0.667 0.500 N 1.070 W: 6 3.209 2.349 -0.267 0.446 0.800 0.800 CB 1.102 X: 7 8.100 1.838 0.632 0.869 1.000 1.000 CB 0.805 Y: 9 13.101 1.835 1.449 0.348 0.750 0.375 N 1.619 Z: 12 2.968 1.383 0.141 0.285 0.727 0.636 N 0.993 Z: 6 3.699 1.936 0.859 0.277 0.400 0.200 CB 1.478 Z: 9 4.063 1.614 0.002 0.300 1.000 0.625 CB 1.110 Z: 6 3.178 1.266 0.472 0.442 0.800 0.600 CB 1.012 Z: 6 2.021 2.396 0.666 0.100 0.200 0.200 O 1.887 7 1.718 1.243 -0.088 0.414 0.833 0.667 CB 0.812 ? Z: 6 2.126 1.261 0.143 0.430 0.800 0.600 CB 0.887 Z: 8 8.544 2.078 0.208 0.765 1.000 0.857 CB 1.017 6 residues pruned to eliminate duplicates Z: 8 4.579 1.546 0.354 0.249 0.857 0.429 O 1.287 Z: 9 5.232 1.823 0.560 0.415 0.750 0.500 CB 0.948 10 residues pruned to eliminate duplicates Z: 8 3.749 1.510 0.408 0.809 1.000 0.714 CB 0.509 Using tripeptides from previous cycle as seeds 6 1.293 1.610 0.852 0.151 0.400 0.000 CB 0.744 ? Z: 7 5.136 1.822 0.293 0.431 0.667 0.500 CB 1.435 6 residues pruned to eliminate duplicates Z: 6 4.809 1.441 0.396 0.651 0.800 0.800 N 1.161 Z: 6 6.563 1.622 0.524 0.731 0.800 0.800 O 1.205 6 residues pruned to eliminate duplicates Z: 7 5.251 1.284 0.576 0.708 1.000 0.333 CB 0.877 5 residues pruned to eliminate duplicates Z: 9 5.321 1.471 0.731 0.616 0.750 0.375 CB 0.882 9 residues pruned to eliminate duplicates Z: 11 19.125 2.442 0.368 0.585 0.900 0.200 N 1.854 8 residues pruned to eliminate duplicates Z: 11 15.957 2.159 0.369 0.772 0.800 0.400 N 1.677 20 residues pruned to eliminate duplicates Z: 9 29.560 2.485 0.587 0.802 1.000 0.750 O 2.035 11 residues pruned to eliminate duplicates Z: 11 16.946 2.389 0.541 0.643 0.700 0.500 CB 1.820 11 residues pruned to eliminate duplicates Z: 12 16.485 2.381 0.233 0.578 0.909 0.364 CB 1.728 12 residues pruned to eliminate duplicates Z: 10 27.269 2.588 0.569 0.660 1.000 0.556 CB 1.930 8 residues pruned to eliminate duplicates Z: 12 30.883 2.323 0.844 0.781 1.000 0.545 CB 1.696 11 residues pruned to eliminate duplicates Z: 11 31.700 2.432 0.913 0.760 0.900 0.700 CB 1.899 11 residues pruned to eliminate duplicates Z: 13 20.359 2.252 0.862 0.712 0.750 0.417 CB 1.542 13 residues pruned to eliminate duplicates Z: 13 3.676 1.705 0.997 0.286 0.833 0.417 N 0.476 15 residues pruned to eliminate duplicates Z: 19 18.272 1.939 0.452 0.776 0.833 0.722 N 1.438 34 residues pruned to eliminate duplicates Z: 16 10.273 2.080 0.322 0.562 0.733 0.467 N 1.237 16 residues pruned to eliminate duplicates Z: 7 2.836 1.392 0.108 0.360 0.833 0.167 O 1.047 Z: 7 2.813 1.330 0.292 0.794 0.667 0.667 N 0.775 5 residues pruned to eliminate duplicates Z: 18 19.489 1.982 0.464 0.765 0.882 0.412 N 1.459 27 residues pruned to eliminate duplicates Z: 10 5.150 1.768 0.448 0.450 0.556 0.556 N 1.270 10 residues pruned to eliminate duplicates Z: 9 8.430 1.920 0.569 0.619 0.875 0.500 CB 1.010 9 residues pruned to eliminate duplicates Z: 9 13.667 2.073 0.585 0.861 1.000 0.750 CB 1.081 8 residues pruned to eliminate duplicates Z: 9 9.944 2.061 0.419 0.835 1.000 0.500 CB 0.901 9 residues pruned to eliminate duplicates Z: 8 10.994 2.035 0.596 0.893 1.000 1.000 CB 0.919 8 residues pruned to eliminate duplicates Z: 7 11.591 1.901 1.231 0.734 1.000 0.500 CB 0.904 7 residues pruned to eliminate duplicates Z: 10 13.993 2.128 0.730 0.806 0.889 0.556 CB 1.091 10 residues pruned to eliminate duplicates Z: 9 6.761 1.604 0.147 0.866 1.000 0.750 CB 0.951 Z: 7 7.630 1.780 0.336 0.876 1.000 0.833 CB 0.952 9 residues pruned to eliminate duplicates Z: 7 6.148 1.765 0.058 0.895 1.000 1.000 CB 0.963 7 residues pruned to eliminate duplicates Z: 6 3.771 1.938 0.109 0.660 0.800 0.800 CB 0.846 6 residues pruned to eliminate duplicates Z: 10 10.953 1.816 0.331 0.655 1.000 0.444 O 1.308 5 residues pruned to eliminate duplicates Z: 9 13.019 1.894 0.515 0.883 1.000 0.625 CB 1.160 9 residues pruned to eliminate duplicates Z: 9 14.751 1.975 0.509 0.705 1.000 0.750 N 1.452 9 residues pruned to eliminate duplicates Z: 8 4.667 2.054 0.286 0.528 0.571 0.429 CB 1.137 8 residues pruned to eliminate duplicates Z: 6 8.922 2.270 0.586 0.391 0.800 0.400 N 1.555 6 residues pruned to eliminate duplicates Z: 9 12.676 1.860 0.588 0.795 0.875 0.375 CB 1.339 9 residues pruned to eliminate duplicates Z: 6 13.546 1.927 1.115 0.847 0.800 0.400 CB 1.379 6 residues pruned to eliminate duplicates Z: 9 16.355 1.882 0.690 0.887 1.000 0.750 CB 1.310 8 residues pruned to eliminate duplicates Z: 7 5.747 1.327 0.770 0.610 0.833 0.333 O 1.081 Z: 7 4.627 1.461 0.538 0.608 0.833 0.667 CB 0.911 4 residues pruned to eliminate duplicates Z: 7 3.448 1.438 0.533 0.629 0.667 0.500 O 0.848 7 residues pruned to eliminate duplicates Z: 9 12.396 1.908 0.498 0.832 0.875 0.750 CB 1.316 5 residues pruned to eliminate duplicates Z: 7 12.733 2.014 0.479 0.819 1.000 0.667 O 1.323 6 residues pruned to eliminate duplicates Z: 6 15.922 2.184 0.513 0.853 1.000 0.800 O 1.593 6 residues pruned to eliminate duplicates Z: 6 11.286 2.085 0.670 0.843 0.800 0.600 O 1.349 6 residues pruned to eliminate duplicates Z: 6 9.398 2.078 0.454 0.511 0.800 0.600 N 1.721 6 residues pruned to eliminate duplicates Z: 10 11.427 1.743 0.708 0.729 0.778 0.667 N 1.338 10 residues pruned to eliminate duplicates Z: 11 9.934 1.641 0.480 0.653 0.800 0.700 N 1.402 11 residues pruned to eliminate duplicates Z: 8 10.549 1.885 1.019 0.443 0.714 0.714 N 1.555 8 residues pruned to eliminate duplicates Z: 8 6.066 1.572 0.573 0.607 0.714 0.714 O 1.172 8 residues pruned to eliminate duplicates Z: 9 7.617 1.734 0.421 0.663 0.875 0.375 N 1.073 9 residues pruned to eliminate duplicates 104 residues left after pruning, divided into chains as follows: A: 9 B: 6 C: 6 D: 8 E: 8 F: 12 G: 11 H: 7 I: 13 J: 15 K: 9 CC for partial structure against native data = 9.50 % ------------------------------------------------------------------------------ Global autotracing cycle 29 = 0.300, Contrast = 0.527, Connect. = 0.579 for dens.mod. cycle 1 = 0.300, Contrast = 0.623, Connect. = 0.617 for dens.mod. cycle 2 = 0.300, Contrast = 0.659, Connect. = 0.654 for dens.mod. cycle 3 = 0.300, Contrast = 0.659, Connect. = 0.665 for dens.mod. cycle 4 = 0.300, Contrast = 0.658, Connect. = 0.674 for dens.mod. cycle 5 = 0.300, Contrast = 0.658, Connect. = 0.679 for dens.mod. cycle 6 = 0.300, Contrast = 0.656, Connect. = 0.684 for dens.mod. cycle 7 = 0.300, Contrast = 0.655, Connect. = 0.686 for dens.mod. cycle 8 = 0.300, Contrast = 0.654, Connect. = 0.688 for dens.mod. cycle 9 = 0.300, Contrast = 0.653, Connect. = 0.689 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1611 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 314 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 9 10.442 2.272 0.151 0.817 0.875 0.750 CB 1.225 B: 7 9.360 2.455 -0.004 0.873 1.000 0.833 CB 1.138 7 residues pruned to eliminate duplicates C: 12 23.105 2.217 0.435 0.810 1.000 0.636 CB 1.670 9 residues pruned to eliminate duplicates D: 7 27.901 2.243 1.040 0.856 1.000 1.000 O 1.836 E: 9 9.183 1.804 0.381 0.578 0.875 0.625 N 1.381 F: 13 14.351 1.957 0.327 0.769 0.917 0.500 CB 1.372 G: 8 13.687 2.108 0.449 0.782 0.857 0.571 CB 1.542 9 residues pruned to eliminate duplicates H: 7 5.707 1.638 1.200 0.547 0.667 0.500 N 0.926 7 residues pruned to eliminate duplicates I: 10 16.116 2.206 0.269 0.886 1.000 0.889 CB 1.385 J: 9 19.736 2.210 0.452 0.868 1.000 0.875 CB 1.590 8 residues pruned to eliminate duplicates K: 6 2.950 1.837 0.390 0.597 0.600 0.600 CB 0.785 L: 6 5.385 2.084 -0.009 0.788 0.800 0.800 O 1.131 6 residues pruned to eliminate duplicates M: 6 2.334 1.499 0.071 0.555 0.600 0.400 CB 1.027 N: 6 6.166 1.879 0.286 0.624 0.800 0.400 O 1.269 O: 10 3.985 1.836 0.150 0.383 0.667 0.222 CB 1.070 5 residues pruned to eliminate duplicates P: 9 12.206 1.929 0.513 0.828 0.875 0.375 N 1.272 9 residues pruned to eliminate duplicates Q: 10 9.324 2.396 0.169 0.614 0.778 0.778 CB 1.280 R: 8 4.988 1.637 0.645 0.222 0.857 0.429 CB 1.132 S: 8 14.454 2.049 0.691 0.833 0.857 0.714 N 1.380 8 residues pruned to eliminate duplicates T: 9 3.030 1.604 0.401 0.384 0.500 0.250 CB 1.079 U: 9 4.457 1.892 0.721 0.186 0.625 0.375 N 1.129 V: 7 10.106 2.288 0.409 0.613 0.667 0.500 N 1.726 W: 13 11.385 1.785 0.230 0.823 0.917 0.750 CB 1.234 X: 6 2.610 1.594 0.488 0.477 0.400 0.400 CB 1.259 Y: 15 10.773 2.000 0.358 0.462 0.714 0.286 N 1.543 Z: 9 21.954 2.195 0.601 0.894 0.875 0.875 CB 1.810 9 residues pruned to eliminate duplicates Z: 7 2.116 1.771 -0.099 0.324 0.667 0.500 CB 0.986 Z: 13 17.759 2.209 0.464 0.771 0.833 0.583 CB 1.497 10 residues pruned to eliminate duplicates Z: 8 2.427 1.816 1.310 0.239 0.286 0.143 CB 1.035 Z: 10 3.179 1.766 -0.097 0.340 0.556 0.556 N 1.423 5 residues pruned to eliminate duplicates Z: 6 2.948 1.628 0.059 0.299 0.800 0.600 CB 1.196 Z: 7 13.044 2.093 0.374 0.819 0.833 0.833 CB 1.685 7 residues pruned to eliminate duplicates Z: 6 10.183 2.131 0.418 0.622 0.800 0.400 N 1.679 Z: 11 4.762 1.570 0.415 0.467 0.700 0.400 N 1.001 Z: 7 6.822 2.027 -0.005 0.682 0.833 0.667 CB 1.403 7 residues pruned to eliminate duplicates 6 1.817 1.729 0.065 0.296 0.800 0.800 CB 0.693 ? Z: 10 5.231 1.913 0.097 0.707 0.667 0.556 CB 1.033 10 residues pruned to eliminate duplicates Z: 11 10.070 2.032 0.236 0.827 0.800 0.500 CB 1.194 11 residues pruned to eliminate duplicates Z: 6 7.802 2.158 -0.175 0.545 1.000 0.800 CB 1.876 6 residues pruned to eliminate duplicates Z: 7 9.670 2.016 0.238 0.853 1.000 1.000 CB 1.168 7 residues pruned to eliminate duplicates Z: 6 2.721 1.496 0.037 0.437 0.800 0.400 O 1.047 Z: 10 10.141 1.864 0.184 0.838 1.000 1.000 CB 1.145 9 residues pruned to eliminate duplicates Z: 6 2.627 1.869 0.179 0.589 0.800 0.600 CB 0.612 Z: 13 5.050 1.730 0.090 0.342 0.667 0.417 CB 1.377 12 residues pruned to eliminate duplicates Z: 8 6.357 1.594 0.159 0.724 1.000 0.857 CB 1.062 Z: 6 7.139 1.584 0.380 0.764 1.000 0.800 O 1.155 Z: 7 3.116 1.935 0.679 0.130 0.500 0.333 CB 1.243 Z: 6 2.139 1.455 0.439 0.296 0.600 0.600 CB 0.956 Z: 10 4.944 1.968 0.295 0.379 0.778 0.556 CB 0.946 7 residues pruned to eliminate duplicates Z: 6 15.517 2.099 0.716 0.554 1.000 0.600 C 1.827 6 residues pruned to eliminate duplicates Z: 6 4.552 1.755 0.745 0.398 0.800 0.400 CB 0.925 6 residues pruned to eliminate duplicates Z: 8 7.094 1.656 0.527 0.340 0.857 0.429 CB 1.472 7 1.692 1.356 0.151 0.282 0.667 0.167 CB 0.850 ? Z: 7 3.286 1.357 0.873 0.389 0.833 0.500 CB 0.712 Z: 6 3.269 1.596 0.665 0.208 0.600 0.400 N 1.295 9 residues pruned to eliminate duplicates Z: 11 15.387 1.887 1.502 0.737 0.700 0.400 CB 1.190 11 residues pruned to eliminate duplicates Z: 7 2.912 1.154 0.247 0.561 0.833 0.500 N 0.934 Z: 12 6.173 1.993 0.135 0.446 0.818 0.545 CB 1.063 Z: 6 2.645 1.529 0.223 0.555 0.800 0.600 N 0.749 Z: 7 4.637 1.753 0.145 0.378 0.833 0.333 N 1.290 Z: 6 5.930 1.637 0.446 0.529 1.000 0.600 N 1.088 Z: 15 6.445 1.584 0.578 0.311 0.714 0.357 CB 1.190 Z: 6 2.164 1.374 0.543 0.419 0.800 0.400 CB 0.621 Z: 7 3.111 1.428 0.260 0.449 0.833 0.833 CB 0.893 Using tripeptides from previous cycle as seeds Z: 6 4.904 1.601 0.282 0.504 1.000 0.200 CB 1.065 5 residues pruned to eliminate duplicates Z: 6 2.095 1.176 -0.092 0.490 1.000 1.000 CB 0.886 6 residues pruned to eliminate duplicates Z: 6 3.159 1.678 -0.074 0.415 0.800 0.400 CB 1.242 6 residues pruned to eliminate duplicates Z: 6 7.088 2.167 0.200 0.515 0.800 0.600 CB 1.501 11 residues pruned to eliminate duplicates Z: 6 4.793 1.966 0.126 0.473 1.000 0.600 CB 0.995 6 residues pruned to eliminate duplicates Z: 11 7.195 1.874 0.269 0.327 0.800 0.600 CB 1.445 7 residues pruned to eliminate duplicates Z: 7 6.766 2.194 0.191 0.471 0.667 0.333 CB 1.633 7 residues pruned to eliminate duplicates Z: 10 4.144 1.927 0.539 0.243 0.667 0.333 CB 0.941 10 residues pruned to eliminate duplicates Z: 7 4.872 1.780 0.269 0.426 0.833 0.333 N 1.141 Z: 10 11.600 1.732 0.564 0.699 0.889 0.667 CB 1.339 7 residues pruned to eliminate duplicates Z: 7 8.184 1.727 0.667 0.679 0.833 0.333 CB 1.181 7 residues pruned to eliminate duplicates Z: 8 9.160 1.855 0.518 0.780 1.000 0.571 CB 0.961 8 residues pruned to eliminate duplicates Z: 8 6.824 1.758 0.385 0.665 0.857 0.571 CB 1.060 8 residues pruned to eliminate duplicates Z: 11 14.791 2.222 0.532 0.522 0.800 0.300 N 1.680 10 residues pruned to eliminate duplicates Z: 10 21.054 2.527 0.282 0.800 0.889 0.556 CB 1.875 11 residues pruned to eliminate duplicates Z: 12 22.208 2.309 0.425 0.755 0.818 0.455 N 1.982 12 residues pruned to eliminate duplicates Z: 11 10.337 2.300 0.269 0.389 0.700 0.500 CB 1.800 11 residues pruned to eliminate duplicates Z: 13 24.918 2.316 0.729 0.723 0.833 0.417 CB 1.762 13 residues pruned to eliminate duplicates Z: 14 18.023 2.157 0.547 0.529 0.846 0.462 CB 1.720 14 residues pruned to eliminate duplicates Z: 13 19.680 2.347 0.825 0.626 0.750 0.500 N 1.569 14 residues pruned to eliminate duplicates Z: 12 26.298 2.402 0.645 0.706 0.818 0.364 N 2.034 21 residues pruned to eliminate duplicates Z: 12 31.332 2.419 0.760 0.752 1.000 0.545 CB 1.772 12 residues pruned to eliminate duplicates Z: 13 26.174 2.243 0.577 0.800 1.000 0.833 CB 1.642 13 residues pruned to eliminate duplicates Z: 9 3.489 1.808 0.321 0.398 0.500 0.500 CB 1.151 8 residues pruned to eliminate duplicates Z: 9 9.748 1.823 0.341 0.847 0.750 0.375 N 1.396 10 residues pruned to eliminate duplicates Z: 10 16.296 2.155 0.400 0.878 1.000 0.778 CB 1.307 10 residues pruned to eliminate duplicates Z: 9 12.707 2.123 0.540 0.827 0.875 0.750 CB 1.184 9 residues pruned to eliminate duplicates Z: 10 12.511 2.187 0.420 0.801 1.000 0.889 CB 1.032 10 residues pruned to eliminate duplicates Z: 11 12.627 2.011 0.536 0.688 1.000 0.700 CB 1.088 11 residues pruned to eliminate duplicates Z: 15 12.251 1.897 0.293 0.661 0.929 0.714 CB 1.238 15 residues pruned to eliminate duplicates Z: 10 14.074 2.180 0.433 0.800 0.889 0.889 CB 1.299 9 residues pruned to eliminate duplicates Z: 12 18.788 2.102 0.465 0.870 1.000 0.636 CB 1.343 12 residues pruned to eliminate duplicates Z: 6 8.661 2.072 -0.032 0.838 1.000 0.800 CB 1.443 Z: 6 11.083 2.191 0.074 0.855 1.000 1.000 CB 1.556 5 residues pruned to eliminate duplicates Z: 7 8.503 2.090 0.001 0.896 1.000 1.000 CB 1.189 7 residues pruned to eliminate duplicates Z: 7 10.676 2.116 0.320 0.877 1.000 0.833 CB 1.133 7 residues pruned to eliminate duplicates Z: 6 10.637 1.999 0.599 0.728 1.000 0.600 CB 1.212 6 residues pruned to eliminate duplicates Z: 10 14.881 2.207 0.313 0.667 1.000 0.444 CB 1.467 10 residues pruned to eliminate duplicates Z: 13 19.417 1.998 0.384 0.868 1.000 0.583 CB 1.481 13 residues pruned to eliminate duplicates Z: 9 6.218 1.877 0.109 0.615 0.750 0.500 CB 1.264 9 residues pruned to eliminate duplicates Z: 11 9.341 2.044 0.117 0.572 0.900 0.500 CB 1.342 11 residues pruned to eliminate duplicates Z: 10 9.646 2.087 0.190 0.552 0.889 0.556 CB 1.385 10 residues pruned to eliminate duplicates Z: 8 6.914 2.139 0.531 0.398 0.714 0.571 CB 1.244 8 residues pruned to eliminate duplicates Z: 9 11.418 2.167 0.206 0.836 0.875 0.625 CB 1.322 9 residues pruned to eliminate duplicates Z: 10 15.252 2.121 0.293 0.828 1.000 0.667 CB 1.396 9 residues pruned to eliminate duplicates Z: 9 10.918 2.035 0.461 0.830 0.875 0.500 CB 1.115 9 residues pruned to eliminate duplicates Z: 8 13.550 1.981 0.733 0.813 0.857 0.571 CB 1.326 8 residues pruned to eliminate duplicates Z: 15 13.608 1.855 0.590 0.751 0.857 0.571 CB 1.150 Z: 11 6.559 2.009 0.176 0.539 0.600 0.200 CB 1.407 11 residues pruned to eliminate duplicates Z: 7 5.527 1.749 0.210 0.406 0.833 0.333 O 1.412 7 residues pruned to eliminate duplicates Z: 9 4.385 1.588 0.328 0.429 0.750 0.500 N 1.055 9 residues pruned to eliminate duplicates Z: 11 14.837 2.023 0.311 0.793 1.000 0.600 CB 1.368 11 residues pruned to eliminate duplicates Z: 12 7.432 1.966 0.286 0.502 0.818 0.545 CB 1.081 12 residues pruned to eliminate duplicates Z: 11 15.371 2.133 0.355 0.810 0.900 0.700 CB 1.426 11 residues pruned to eliminate duplicates Z: 9 6.951 1.975 0.079 0.545 0.875 0.625 CB 1.261 8 residues pruned to eliminate duplicates Z: 11 12.406 1.932 0.602 0.774 0.900 0.600 CB 1.105 24 residues pruned to eliminate duplicates Z: 13 17.603 1.880 0.562 0.835 1.000 0.750 O 1.297 28 residues pruned to eliminate duplicates Z: 15 16.883 1.838 0.494 0.781 0.929 0.571 CB 1.382 15 residues pruned to eliminate duplicates Z: 8 13.284 2.205 0.511 0.740 0.857 0.714 CB 1.418 9 residues pruned to eliminate duplicates Z: 7 16.725 2.299 1.154 0.652 0.833 0.500 CB 1.436 14 residues pruned to eliminate duplicates Z: 8 22.581 2.169 1.028 0.752 1.000 0.714 N 1.550 8 residues pruned to eliminate duplicates Z: 8 16.254 2.012 0.646 0.873 0.857 0.714 N 1.576 8 residues pruned to eliminate duplicates Z: 7 10.063 1.942 0.448 0.636 1.000 1.000 CB 1.287 6 residues pruned to eliminate duplicates Z: 8 18.828 2.108 0.723 0.843 0.857 0.857 N 1.701 9 residues pruned to eliminate duplicates Z: 9 16.787 2.089 0.624 0.714 1.000 0.875 O 1.441 9 residues pruned to eliminate duplicates 124 residues left after pruning, divided into chains as follows: A: 10 B: 6 C: 7 D: 6 E: 9 F: 10 G: 10 H: 12 I: 12 J: 7 K: 14 L: 12 M: 9 CC for partial structure against native data = 11.26 % ------------------------------------------------------------------------------ Global autotracing cycle 30 = 0.300, Contrast = 0.592, Connect. = 0.585 for dens.mod. cycle 1 = 0.300, Contrast = 0.685, Connect. = 0.619 for dens.mod. cycle 2 = 0.300, Contrast = 0.706, Connect. = 0.652 for dens.mod. cycle 3 = 0.300, Contrast = 0.694, Connect. = 0.663 for dens.mod. cycle 4 = 0.300, Contrast = 0.686, Connect. = 0.670 for dens.mod. cycle 5 = 0.300, Contrast = 0.681, Connect. = 0.675 for dens.mod. cycle 6 = 0.300, Contrast = 0.676, Connect. = 0.678 for dens.mod. cycle 7 = 0.300, Contrast = 0.672, Connect. = 0.681 for dens.mod. cycle 8 = 0.300, Contrast = 0.669, Connect. = 0.682 for dens.mod. cycle 9 = 0.300, Contrast = 0.666, Connect. = 0.684 for dens.mod. cycle 10 NOGO map generated for regions about rotation axes (if any) 1607 peaks > 0.5 sigma used to seed fragment search Space for about 1059 unique residues taking solvent into account 317 potential tripeptides employed #(CA) CFOM DenFit NH...O SecStr Rama98 Rama80 A: 7 10.279 1.799 0.568 0.888 1.000 1.000 CB 1.071 B: 6 8.806 1.866 0.455 0.768 0.800 0.600 N 1.430 C: 8 8.388 1.871 0.465 0.694 0.857 0.714 CB 1.130 D: 8 8.894 2.228 0.267 0.685 0.714 0.429 O 1.407 E: 10 12.794 2.038 0.229 0.719 0.778 0.556 N 1.795 8 residues pruned to eliminate duplicates F: 8 14.354 1.881 0.805 0.860 0.857 0.714 CB 1.371 G: 6 7.587 1.967 0.625 0.287 0.800 0.400 CB 1.687 6 1.672 1.702 0.245 0.299 0.400 0.400 CB 1.104 ? H: 6 7.791 2.147 0.147 0.793 0.800 0.600 CB 1.368 6 1.663 1.378 -0.016 0.411 0.800 0.600 N 0.753 ? I: 8 5.699 2.005 0.506 0.776 0.714 0.714 CB 0.783 J: 8 4.132 1.739 0.542 0.214 0.857 0.286 N 0.952 K: 7 4.847 1.906 0.895 0.241 0.500 0.167 N 1.479 L: 11 17.652 2.048 0.470 0.846 1.000 0.600 CB 1.377 M: 7 9.754 1.859 1.064 0.669 0.667 0.500 N 1.332 N: 7 13.665 1.952 1.011 0.846 0.833 0.667 N 1.267 O: 7 3.396 1.860 -0.078 0.705 0.667 0.500 O 1.006 7 residues pruned to eliminate duplicates P: 6 6.197 1.981 0.468 0.265 0.800 0.600 CB 1.557 Q: 6 3.885 1.605 0.315 0.790 0.800 0.600 CB 0.798 R: 7 12.662 1.760 0.922 0.836 0.833 0.833 N 1.373 11 residues pruned to eliminate duplicates S: 6 6.427 1.982 0.479 0.581 0.800 0.400 CB 1.134 T: 7 4.682 1.950 -0.250 0.676 0.833 0.667 O 1.334 13 residues pruned to eliminate duplicates U: 10 13.847 2.054 0.178 0.868 1.000 1.000 CB 1.395 10 residues pruned to eliminate duplicates 7 1.207 1.383 0.295 0.161 0.667 0.167 CB 0.624 ? V: 7 7.286 1.840 0.470 0.493 0.833 0.167 CB 1.329 W: 9 10.183 1.853 0.315 0.855 1.000 0.875 CB 1.090 X: 10 2.212 1.474 0.088 0.236 0.556 0.444 CB 1.124 Y: 8 7.010 1.836 0.724 0.298 0.714 0.429 N 1.469 Z: 6 4.655 2.092 -0.185 0.481 0.800 0.400 N 1.556 Z: 8 5.456 1.815 0.749 0.349 0.714 0.286 N 1.071 Z: 8 8.383 2.279 -0.163 0.740 1.000 0.714 CB 1.340 Z: 9 6.301 1.719 0.786 0.231 0.750 0.250 N 1.324 Z: 8 14.752 1.735 0.893 0.863 1.000 0.571 O 1.246 Z: 6 11.179 2.164 0.555 0.560 1.000 0.800 CB 1.402 6 residues pruned to eliminate duplicates 10 1.943 1.563 0.008 0.134 0.556 0.222 CB 1.168 ? Z: 7 8.565 2.038 0.596 0.608 0.833 0.500 CB 1.165 Z: 6 7.758 2.442 0.237 0.636 0.800 0.400 CB 1.264 6 residues pruned to eliminate duplicates Z: 8 3.622 1.537 1.200 0.287 0.571 0.000 N 0.901 Z: 10 3.400 1.679 -0.251 0.410 0.778 0.444 N 1.273 Z: 8 15.073 2.231 0.684 0.644 1.000 0.571 CB 1.326 Z: 6 4.485 1.540 0.687 0.300 0.800 0.600 N 1.207 6 1.396 1.849 0.144 0.107 0.400 0.200 N 1.215 ? Z: 10 2.925 1.309 0.425 0.338 0.556 0.333 CB 1.123 Z: 7 5.221 1.876 0.705 0.312 0.833 0.333 N 0.985 7 residues pruned to eliminate duplicates Z: 8 2.389 1.365 0.496 0.233 0.571 0.286 O 1.057 6 1.896 1.457 0.016 0.434 0.800 0.600 CB 0.766 ? 8 1.835 1.200 0.372 0.244 0.714 0.286 O 0.793 ? 6 1.742 1.052 0.648 0.670 1.000 0.800 N 0.384 ? Z: 7 2.402 1.399 0.139 0.323 0.833 0.667 CB 0.897 Z: 7 8.713 1.891 0.592 0.608 0.833 0.333 CB 1.280 8 residues pruned to eliminate duplicates Z: 7 4.583 1.415 0.528 0.346 1.000 0.167 N 1.023 7 1.612 1.298 0.137 0.227 0.667 0.500 O 0.920 ? Z: 7 8.811 1.990 0.647 0.336 0.833 0.667 N 1.576 Z: 6 3.991 1.957 0.349 0.481 0.800 0.600 CB 0.862 8 1.637 1.349 -0.166 0.191 0.857 0.286 CB 0.928 ? 12 1.968 1.500 0.464 0.132 0.455 0.273 N 0.941 ? Z: 7 2.755 1.481 0.002 0.229 1.000 0.333 O 1.039 Using tripeptides from previous cycle as seeds Z: 10 3.762 1.686 0.045 0.274 0.778 0.556 N 1.183 Z: 6 2.818 1.425 0.386 0.340 1.000 0.600 O 0.759 Z: 8 2.890 1.122 0.571 0.420 0.714 0.714 CB 0.943 6 1.961 1.258 0.466 0.324 0.800 0.600 N 0.721 ? Z: 8 4.752 1.354 0.184 0.495 1.000 0.286 CB 1.126 Z: 7 6.945 1.667 0.163 0.745 1.000 0.667 O 1.175 Z: 8 8.839 1.728 0.567 0.747 0.857 0.429 CB 1.155 7 residues pruned to eliminate duplicates Z: 6 5.844 1.724 0.761 0.730 0.600 0.400 N 1.166 6 residues pruned to eliminate duplicates Z: 7 5.431 1.748 0.016 0.770 0.833 0.667 CB 1.179 7 residues pruned to eliminate duplicates 6 1.834 1.501 0.368 0.226 0.800 0.200 CB 0.688 ? Z: 6 3.514 1.597 0.772 0.399 1.000 0.600 CB 0.618 5 residues pruned to eliminate duplicates Z: 9 11.498 2.263 0.262 0.708 0.875 0.250 N 1.346 9 residues pruned to eliminate duplicates Z: 12 7.872 2.213 0.074 0.511 0.727 0.364 N 1.357 12 residues pruned to eliminate duplicates Z: 11 18.787 2.331 0.693 0.523 0.800 0.500 CB 1.838 10 residues pruned to eliminate duplicates Z: 11 18.839 2.318 0.491 0.779 0.900 0.800 CB 1.498 11 residues pruned to eliminate duplicates Z: 9 23.825 2.442 0.469 0.796 1.000 0.750 CB 1.812 11 residues pruned to eliminate duplicates Z: 11 22.029 2.293 0.747 0.691 0.900 0.500 CB 1.622 9 residues pruned to eliminate duplicates Z: 12 17.495 2.255 0.615 0.684 0.818 0.273 CB 1.495 11 residues pruned to eliminate duplicates Z: 11 21.301 2.041 0.908 0.824 1.000 0.600 N 1.306 10 residues pruned to eliminate duplicates Z: 7 8.651 1.900 1.041 0.834 0.833 0.667 CB 0.819 8 residues pruned to eliminate duplicates Z: 6 5.957 1.889 0.896 0.672 0.800 0.400 CB 0.793 6 residues pruned to eliminate duplicates Z: 10 15.230 2.060 0.437 0.859 0.889 0.667 CB 1.420 10 residues pruned to eliminate duplicates Z: 9 12.992 2.138 0.378 0.812 0.875 0.625 CB 1.358 9 residues pruned to eliminate duplicates Z: 7 8.567 2.129 0.240 0.711 0.833 0.500 N 1.313 7 residues pruned to eliminate duplicates Z: 10 11.012 1.975 0.417 0.704 0.889 0.778 CB 1.225 10 residues pruned to eliminate duplicates Z: 9 13.687 2.151 0.244 0.870 1.000 0.875 CB 1.320 9 residues pruned to eliminate duplicates Z: 11 10.859 1.930 0.554 0.751 0.900 0.800 CB 1.017 11 residues pruned to eliminate duplicates Z: 9 17.591 2.136 0.540 0.881 1.000 1.000 CB 1.369 9 residues pruned to eliminate duplicates Z: 13 11.540 1.955 0.458 0.612 0.833 0.667 CB 1.262 12 residues pruned to eliminate duplicates Z: 11 17.020 2.106 0.413 0.893 1.000 0.800 CB 1.298 11 residues pruned to eliminate duplicates Z: 9 17.527 2.126 0.677 0.881 1.000 0.875 CB 1.258 9 residues pruned to eliminate duplicates Z: 6 9.765 2.017 0.169 0.822 1.000 0.800 CB 1.401 Z: 6 9.367 1.904 0.116 0.841 1.000 0.600 CB 1.471 5 residues pruned to eliminate duplicates Z: 6 9.740 1.913 0.277 0.818 1.000 0.800 CB 1.352 6 residues pruned to eliminate duplicates Z: 8 8.692 1.699 0.356 0.842 1.000 1.000 CB 1.062 7 residues pruned to eliminate duplicates Z: 9 14.907 2.173 0.342 0.766 1.000 0.625 CB 1.427 11 residues pruned to eliminate duplicates Z: 10 15.221 2.162 0.252 0.845 1.000 0.667 CB 1.394 10 residues pruned to eliminate duplicates Z: 12 10.949 2.100 0.208 0.521 0.909 0.455 CB 1.402 12 residues pruned to eliminate duplicates Z: 10 10.481 2.176 0.213 0.642 0.889 0.444 CB 1.303 10 residues pruned to eliminate duplicates Z: 11 12.166 2.121 0.620 0.560 0.700 0.400 CB 1.509 11 residues pruned to eliminate duplicates Z: 8 8.926 2.286 0.290 0.460 0.714 0.571 CB 1.668 8 residues pruned to eliminate duplicates Z: 8 9.356 1.938 0.792 0.517 0.714 0.429 N 1.402 8 residues pruned to eliminate duplicates Z: 10 11.228 1.882 0.469 0.630 1.000 0.556 CB 1.198 Z: 9 13.120 2.150 0.518 0.724 0.875 0.625 CB 1.327 19 residues pruned to eliminate duplicates Z: 8 15.977 2.000 0.866 0.758 0.857 0.571 O 1.500 8 residues pruned to eliminate duplicates Z: 11 12.008 2.065 0.345 0.738 0.800 0.400 CB 1.380 11 residues pruned to eliminate duplicates Z: 15 8.696 1.665 0.322 0.536 0.857 0.500 CB 1.189 24 residues pruned to eliminate duplicates Z: 14 14.574 1.720 0.476 0.762 1.000 0.615 O 1.261 15 residues pruned to eliminate duplicates Z: 10 11.941 1.963 0.548 0.828 0.889 0.556 CB 1.109 11 residues pruned to eliminate duplicates Z: 7 19.974 2.281 0.522 0.884 1.000 0.667 O 1.697 7 residues pruned to eliminate duplicates Z: 7 17.229 2.318 0.364 0.878 1.000 0.833 O 1.614 7 residues pruned to eliminate duplicates Z: 10 8.744 2.076 -0.025 0.660 0.889 0.222 CB 1.397 10 residues pruned to eliminate duplicates Z: 11 10.380 1.979 0.379 0.458 0.800 0.500 O 1.570 11 residues pruned to eliminate duplicates Z: 12 8.253 1.990 0.113 0.534 0.818 0.545 CB 1.328 12 residues pruned to eliminate duplicates Z: 13 10.693 1.840 0.485 0.587 0.750 0.417 CB 1.385 13 residues pruned to eliminate duplicates Z: 8 10.084 1.932 0.528 0.498 1.000 0.143 N 1.294 8 residues pruned to eliminate duplicates Z: 8 11.908 1.893 0.793 0.858 0.857 0.857 N 1.139 8 residues pruned to eliminate duplicates Z: 7 10.328 1.954 0.855 0.713 0.833 0.833 N 1.151 9 residues pruned to eliminate duplicates Z: 7 17.592 1.891 0.885 0.862 1.000 1.000 N 1.479 6 residues pruned to eliminate duplicates Z: 6 11.475 1.950 0.838 0.677 0.800 0.800 O 1.521 6 residues pruned to eliminate duplicates Z: 8 13.209 1.984 0.834 0.592 1.000 0.714 N 1.256 6 residues pruned to eliminate duplicates Z: 8 9.915 1.818 0.629 0.524 1.000 0.286 CB 1.235 8 residues pruned to eliminate duplicates 108 residues left after pruning, divided into chains as follows: A: 6 B: 7 C: 8 D: 8 E: 9 F: 12 G: 12 H: 8 I: 14 J: 14 K: 10 CC for partial structure against native data = 8.06 % ------------------------------------------------------------------------------ Global autotracing cycle 31 Phases from autotracing cycle 3 used as input for final density modification = 0.300, Contrast = 0.565, Connect. = 0.583 for dens.mod. cycle 1 = 0.300, Contrast = 0.670, Connect. = 0.617 for dens.mod. cycle 2 = 0.300, Contrast = 0.692, Connect. = 0.651 for dens.mod. cycle 3 = 0.300, Contrast = 0.686, Connect. = 0.662 for dens.mod. cycle 4 = 0.300, Contrast = 0.684, Connect. = 0.670 for dens.mod. cycle 5 TimeTaking 115.75